A Software Framework for Analysing Solid-State MAS NMR Data

Supporting Information

for

‘A software framework for analysing solid-state MAS NMR data’

Tim J. Stevens, Rasmus H. Fogh, Wayne Boucher, Victoria A. Higman, Frank Eisenmenger, Benjamin Bardiaux, Barth-Jan van Rossum, Hartmut Oschkinat, Ernest D. Laue

Data Model for Experiment Description

Figure S1

Experiment Description data model

Overview of the NmrExpPrototype package (light grey) and its connections to the Nmr package (dark grey). Both of these packages are part of the wider CCPN data model. Boxes represent classes, while the connecting lines are links between them. Annotations show the number of objects in the links: 1 (exactly one); 2 (exactly 2); * (any number). Lines with arrows represent optional one-way links, and lines with filled diamonds represent a ‘part-of’ relationship – e.g. an AtomSite is and remains part of one specific NmrExpPrototype.

Experiment descriptions are organised in NmrExpPrototypesthat each describes a magnetisation transfer pathway and the NMR experiments that use it. The nuclei involved in the magnetisation transfer are described by AtomSites, with information like isotope, allowed chemical shift ranges, and multiplicities. ExpMeasurements describe the quantities measured in the experiments. In most cases there is a single ExpMeasurement for each AtomSite, which corresponds to the chemical shift. Other possibilities include coupling constants, relaxation times, or multiple quantum shifts. The magnetisation flow in the experiment is described by the ExpGraph and associated objects. ExpTransfer objects show which kinds of magnetisation transfer link the AtomSites, while the sequence of ExpSteps show the flow of magnetisation during the experiment. There can be more than one ExpGraph for experiments that include more than one magnetisation flow. An example is the HCBCACONNH experiment, where magnetisation may start on either Hβ or Hα. The recognised transfer types are described in the main paper. The RefExperiment and associated objects describes the number of dimensions in the actual experiment, which quantities are measured, and how the measurements map onto the experiment axes. There can be more than one measurement per axis for projection experiments, or for experiments that measure e.g. 13C and 15N evolution in parallel on a single axis. RefExperiments where the magnetisation flow is reversed are part of the same NmrExpPrototype – e.g. HcanHA and HncaHA are both included in the HNCAHA NmrExpPrototype.

Experiment descriptions are meant to reflect the possible assignments for peaks and must ultimately be chosen by the spectroscopist. The appropriate description cannot be deduced from the pulse sequence alone. For instance choosing the CC reference experiment implies that only peaks between directly bound carbons are possible in the specific experiment. In this context it is irrelevant whether the pulse sequence might have given rise to other kinds of peaks with a different choice of mixing time, or if applied to a different sample.

The data model is described in more detail in Vranken et al. 2005 (referenced in main paper). The most detailed and up-to-date description can be found in the CCPN API Documentation at and in the documentation for the NmrExpPrototype editor at

Nmr Experiment Nomenclature

NMR experiment names are built on the corresponding description in the CCPN data model. As such they are unambiguous and reflect the network of nuclei and the flow of magnetisation between them, but not the physical transfer processes involved. The naming system has been chosen to conform to the common naming style for experiments to the extent allowed by these requirements.

Naming Rules

1. The naming convention is the same for NmrExpPrototypes (describing magnetisation transfer pathways) and RefExperiments (describing a specific experiment using the pathway). The name of the NmrExpPrototype must be the same as the name of the highest dimensionality non-reversed RefExperiment.
   
2. Experiments are normally named by concatenating the names of the AtomSites in the order that the atoms are traversed during the experiment (e.g. HCACONH). If there are no further restrictions on the AtomSite it is given the name of the relevant nucleus. Thus 'N' means 'any 15N', 'C' means 'any 13C' etc. Longer names can be used to identify specific types of nucleus, provided that names for proton sites start with H, those for carbon sites with C, etc. The names 'CO' (carbonyl), 'Cali' (aliphatic carbon), 'Caro' (aromatic carbon) and 'Cmet' (methyl carbon) have a conventional meaning; other names (like CA, CB, …) have a specific meaning in certain subfields, e.g. protein NMR. Experiment names should reflect the kind of peaks that the experiment measures, but the name of each AtomSite can be chosen flexibly. The HNCAHA experiment (for instance) must be selective for the alpha position in some way – otherwise it would be no different from the HN_CH.Jcoupling experiment - but the AtomSite name 'HA' does not imply that the proton frequency is excited selectively.
   
3. Parts of the magnetisation transfer network that are measured are in upper case, while parts that are not measured are in lower case. Thus:
   HCACONH (5D experiment, also the name of the NmrExpPrototype)
   HcacoNH (H(CACO)NNH, a 3D 1H,15N,1H experiment).
   hCAcoNH ((H)CA(CO)NNH, a 3D 13C,15N,1H experiment).
   
4. The experiment name also reflects the magnetisation transfer types. The allowed types are 'onebond' ,'Jcoupling', 'Jmultibond', 'relayed', 'through-space', and 'relayed-alternate'. The default transfer type is 'onebond', except for couplings between hydrogens and/or halogens, where the default is 'Jcoupling'. For transfer between atoms ‘N’ and ‘CA’ the default is also 'Jcoupling', and onebond transfer must be indicated explicitly – this is an exception that allows experiment names like HNCAHA to retain their accepted meaning. Transfer types that differ from the default are indicated by putting an underscore at the place of the transfer, and listing the transfer types at the end of the experiment name, in order. The following examples show the format:
   H_H.through-space (1H NOESY);
   HC_CH.relayed (HCCH-TOCSY);
   CA_NCO.onebond (CANCO),
   Cali_Cali_C.relayed,through-space (carbon 3D, with relayed magnetisation transfer between two aliphatic carbons, followed by through-space transfer to a third carbon).
   
5. In many experiments the magnetisation transfer pathway is not linear but contains out-and-back segments. These are indicated by putting the out-and-back trace in square brackets:
   H[N]_H.through-space (15N HSQC-NOESY)
   H_[C].Jmultibond (carbon-proton correlation through weak, long-range couplings)
   H[C]_H[C].through-space (4D 13C,13C HSQC-NOESY-HSQC).
   Some experiments exist in both out-and-back and straight-through versions; for instance HNCAHA is an experiment that starts on H and ends on HA, whereas the out-and-back version is called H[N[CA[HA]]].
   
6. Filtered experiments select atoms on the basis of their couplings without necessarily transferring the magnetisation to the coupling partners. Thus:
   H[C[co]] (2D 13C HSQC selecting carbons bound to carbonyl).
   HCC[h(0)] (3D relayed inept, selecting quaternary carbons)
   
7. Some, mainly filtered, experiments select on multiplicity. Here the allowed number of atoms is added in parenthesis. Thus:
   H[C[h(2n+1)]] (13C HSQC selecting CH and CH3 groups)
   H[N[h(2n)]] (15N HSQC selecting NH2 (and NH4) groups)
   CH(1) (idept-90 – 2d 13C -excited, 1H -detected correlation selecting CH groups)
   
8. Some experiments include parallel magnetisation flows, which are indicated by curly braces. The simplest case is that of concurrent flow through a single transfer network, where it does not make sense to specify the order in which certain steps are traversed. Such steps are separated by a plus sign. Thus:
   H{[N]+[HA]} (The HNHA experiment for coupling measurement. Transfer to N and HA is simultaneous).
   H{[n(0)]+[c(0)]}_H.through-space (NOESY, selecting protons not bound to labelled carbon or nitrogen in dimension 1).
   The more common case is when the experiment allows several alternative magnetisation transfer flows. Here alternative flows are separated by a pipe character ('|'):
   H[{N|C}]_H.through-space (3D combined 13C and 15N HSQC-NOESY)
   H{CA|Cca}NH (4D HBCB/HACANNH, straight-through version. Magnetisation flow is either HBCBCANH or HACANH...)
   H[N[{CA[H]|ca[C[H]]}]] (4D HNCAHA/CBHB, out-and-back version)
   Sometimes alternative magnetisation pathways are distinguished because they give rise to different peak signs. Thus:
   {H(2n+1)|H(2n)}C (deptq-135 – 2D proton-excited, carbon-detected correlation with opposite sign for CH/CH3 and C/CH2, with quaternary carbons included)
   {H(2n+1)|H(2)}[C]_H.relayed (HSQC-TOCSY with opposite sign for CH2 and CH2n+1)
   
9. Magnetisation may pass through other states than single quantum shifts. These are represented by giving the measurement type, with the nuclei involved in parenthesis:
   C[DQ(CC)] (2D carbon double quantum spectroscopy)
   H[{J(HH)|J(CH)}] (2D J-resolved, measuring proton-proton and proton-carbon couplings)
   H[T1(H)] (1D 1H T1)
   H[N[T2(N)][CO]] (HNCO measuring T2(N))
   H[N][T1rho(H)] (15N HSQC – 1H T1 rho)
   H[N][T1zz(HN)] (15N HSQC – 1H-15N T1zz)
   
10. Experiments of three dimensions and higher may be acquired as projection experiments. In these a number of delays are incremented in a coordinated manner, rather than independently, so that several experimental axes are collapsed into one. The magnetisation along the resulting axis evolves as a linear combination of the evolutions that would have occurred along the original axes. The projection experiments used in practice tend to have two dimensions, with all non-acquisition axes included in the projection. Experiments are acquired as a number of different linear combinations, which may include one or more of the projected axes.
    Projection experiments are named by combining the name of the unprojected experiment, the dimensionality of the resulting experiment, and the names of the axes involved in the projection. To reduce the number of reference descriptions necessary, it is recommended to use a single experiment with the highest possible number of axes in the projection, even if not all these axes are exercised in a specific experiment. The format can be seen from the examples. All are 2D projections:
    H[CA[CO[N]]].2D.{CA;CO;N} (out-and-back 4D HCACON)
    HC_caNH.relayed.2D.{H;C;N} (4D HC-TOCSY-CNH)
    Hnca_CH.relayed.2D.{H;N;C} (4D HNC-TOCSY-CH - reverse of the preceding experiment)
    
11. Explanatory text may be added – sparingly – at the start of the name, followed by a dot. E.g.:
    ct.H[C[{cali(2n)|cali(2n+1)}]] (constant-time carbon HSQC with opposite peak sign according to the odd/even number of aliphatic carbon coupling partners)
    seq.H[N[CA]] (sequential-only HNCA, measuring only the Cαi-1)
    Spaces in names are discouraged, but may be added for clarification in particularly complex cases. An example is the 2D double-half filtered labelled<->unlabelled NOESY, currently the experiment with the most complex name. It also exemplifies several of the points in paragraph 8). It is named:
    { H[{n|c}]_H{[n(0)+c(0)]} | H{[n(0)+c(0)]}_H[{n|c}] }.through-space
    

Table S1

Complete list of ‘Experiment Prototypes’ available in CCPNmr Analysis showing for each experiment the systematic experiment name, the maximum possible number of dimensions and a synonym.

Systematic Experiment Name / Max Dim / Experiment Synonym
HH / 2 / COSY
H_H.relayed / 2 / TOCSY
H_H.through-space / 2 / NOESY
H[DQ(HH)] / 2 / DQ
H[J(HH)] / 2 / J-resolved
H{[n(0)]+[c(0)]}_H.through-space / 2 / 12CH/14NH -> H NOESY
H[{n|c}]_H.through-space / 2 / 13CH/15NH -> H NOESY
H[{n|c}]_H{[n(0)]+[c(0)]}.through-space / 2 / 13CH/15NH -> 12CH/14NH NOESY
{ H[{n|c}]_H{[n(0)]+[c(0)]} | H{[n(0)]+[c(0)]}_H[{n|c}] }.through-space / 2 / labelled <-> unlabeled NOESY
H[C] / 2 / 13C HSQC/HMQC
H[N] / 2 / 15N HSQC/HMQC
H_[C].Jmultibond / 2 / low-pass J 13C HMBC
H_[N].Jmultibond / 2 / low-pass J 15N HMBC
H_H_H.through-space,relayed / 3 / NOESY-TOCSY
H_H_H.through-space,through-space / 3 / NOESY-NOESY
H_H_H.relayed,relayed / 3 / TOCSY-TOCSY
H[N_[C]].Jcoupling / 3 / H-detected HNC
H[N[CA]] / 3 / HNCA
H[N[CO]] / 3 / HNCO
H[C[C]] / 3 / H-detected HCC
H[CA[CO]] / 3 / HCACO
H[C_[N]].Jcoupling / 3 / H-detected HCN
H[N]_H.through-space / 3 / 15N HSQC-NOESY
H[C]_H.through-space / 3 / 13C HSQC-NOESY
H[{N|C}]_H.through-space / 3 / 15N/13C HSQC-NOESY
HN_CH.Jcoupling / 4 / HNCH
H[N_[C[H]]].Jcoupling / 4 / out-and-back HNCH
H[C_[N[H]]].Jcoupling / 4 / out-and-back HCNH
HNCAHA / 4 / HNCAHA
H[N[CA[HA]]] / 4 / out-and-back HNCAHA
HA[CA[N[H]]] / 4 / out-and-back HACANH
H[N_[C[C]]].Jcoupling / 4 / H-detected HNCC
H[N[CA[CO]]] / 4 / H-detected HNCACO
H[N[CO[CA]]] / 4 / H-detected HNCOCA
H[C[CO[N]]] / 4 / H-detected HCCON
H[CA[CO[N]]] / 4 / H-detected HACACON
HCCH / 4 / HCCH-COSY
HC_CH.relayed / 4 / HCCH-TOCSY
H[C]_H[C].through-space / 4 / 13C,13C HSQC-NOESY-HSQC
H[N]_H[N].through-space / 4 / 15N,15N HSQC-NOESY-HSQC
H[N]_H[C].through-space / 4 / 15N,13C HSQC-NOESY-HSQC
HCCONH / 5 / HCCONH
HBCBCGCDHD / 5 / HBCBCGCDHD
HC_caNH.relayed / 4 / HCC-TOCSY-NH
HC_caCONH.relayed / 5 / HCCA-TOCSY-CONH
H[C[co]] / 2 / CO-filtered 13C HSQC
H[C[caro]] / 2 / aromatic-selective 13C HSQC
H[C[h(2n+1)]] / 2 / CH,CH3 HSQC
H[N[h(2n+1)]] / 2 / NH,NH3 HSQC
H[C[h(2)]] / 2 / CH2 HSQC
H[N[h(2)]] / 2 / NH2 HSQC
ct.H[C[{c(2n)|c(2n+1)}]] / 2 / CT-HSQC, peak sign from JCC
ct.H[C[{cali(2n)|cali(2n+1)}]] / 2 / CT-HSQC, peak sign from JCCaliph
H[N[{CA|ca[Cali]}]] / 3 / HNCA/CB
H{CA|Cca}CONH / 5 / HBCB/HACACONNH
H[N[{CA[H]|ca[C[H]]}]] / 4 / HNCAHA/CBHB
HCACONH / 5 / HCACONH
H[C]_H{[c(0)]+[n(0)]}.through-space / 3 / 13CH HSQC -> unlabelled NOESY
H[N]_H{[c(0)]+[n(0)]}.through-space / 3 / 15NH HSQC -> unlabelled NOESY
H[C]_H[{c|n}].through-space / 3 / 13CH HSQC -> 13CH/15NH NOESY
H[C]_H[c(0)].through-space / 3 / 13CH -> 12C HSQC-NOESY
H[N]_H[{c|n}].through-space / 3 / 15NH HSQC -> 13CH/15NH NOESY
H[N[CO[{CA[H]|ca[C[H]]}]]] / 5 / out-and-back HNCOCAHA/CBHB
H[N[CO[{CA|ca[C]}]]] / 4 / HNCOCA/CB
H{CA|Cca}NH / 4 / HBCB/HACANH
H[N]_H.relayed / 3 / 15N HSQC-TOCSY
H[C]_H.relayed / 3 / 13C HSQC-TOCSY
H[{N|C}]_H.relayed / 3 / 15N/13C HSQC-TOCSY
H[{n|c}]_H[{n|c}].through-space / 2 / 13CH/15NH -> 13CH/15NH NOESY
H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.through-space / 2 / 12CH/14NH -> 12CH/14NH NOESY
H{[n(0)]+[c(0)]}_H.relayed / 2 / 12CH/14NH -> H TOCSY
H{[n(0)]+[c(0)]}H / 2 / 12CH/14NH -> H COSY
H[c(0)]_H.relayed / 2 / 12CH -> H TOCSY
H[c(0)]H / 2 / 12CH -> H COSY
H[c(0)]_H[c(0)].through-space / 2 / 12CH -> 12CH NOESY
H[c]_H[c].through-space / 2 / 13CH -> 13CH NOESY
H{[N]+[HA]} / 3 / HNHA
H[N[HB]] / 3 / HNHB
H / 1 / 1H 1D
C / 1 / 13C 1D
N / 1 / 15N 1D
H[Cbase[Nbase]] / 3 / H-detected HbCbN
HCsugarNCbaseH / 5 / HsCsNCbHb
H[N][T1(H)] / 3 / T1(H) 15N HSQC
H[N][T2(H)] / 3 / T2(H) 15N HSQC
H[N][T1rho(H)] / 3 / T1rho(H) 15N HSQC
H[N][T1zz(HN)] / 3 / T1zz(HN) 15N HSQC
NC / 2 / NC (onebond)
N_CA.onebond / 2 / NCA
NCO / 2 / NCO
NC_C.through-space / 3 / NCC (through-space)
N_CA_C.onebond,through-space / 3 / NCACX (through-space)
NCO_C.through-space / 3 / NCOCX (through-space)
HC_C_[N]H.relayed.Jcoupling / 5 / HCC[N]H-TOCSY
HNCANH / 5 / HN(CA)NNH / HNN
HNCOCANH / 6 / HNCOCANH / HN(C)N
H{CA|Cca}N[CO]H / 5 / HBCB/HACAN[CO]NH
CC / 2 / CC COSY; CC (onebond)
HNCACO / 4 / HNCACO
HNCOCA / 4 / HNCOCA
HNNH / 4 / HNNH
HN_NH.relayed / 4 / HNNH TOCSY
H[N[N]] / 3 / HNN COSY
H[CA[N]] / 3 / HCAN
HBCBCGCDCEHE / 6
HA{[CA]+[HB]} / 3 / HACAHB
HACACO / 3
CH / 2
NH / 2
PH / 2
H[Cbase[N[Cbase]]] / 4 / H68C68N19C42
H[C[P]] / 3 / H-detected HCP
HC_C[P]H.relayed / 5 / HCC[P]H TOCSY
PCH / 3
HCC_[N]H.Jcoupling / 5 / HCC[N]H COSY
PH[C] / 3 / HPC
P_H.relayed / 2 / PH TOCSY
P_H[C].relayed / 3 / PH[C] TOCSY
P_H_H.relayed,through-space / 3 / PHH TOCSY,NOESY
HCaroCaroNH / 5 / H5C5C4N3H
H[{J(HH)|J(CH)}] / 2 / HC J-resolved
H[{J(HH)|J(NH)}] / 2 / HN J-resolved
H[{J(HH)|J(PH)}] / 2 / HP J-resolved
HHH / 3 / COSY-COSY
H_HH.through-space / 3 / NOESY-COSY
H[C]H / 3 / 13C HSQC-COSY
H[N]H / 3 / 15N HSQC-COSY
{CA|Cca}NH / 3 / CB/CANH
{CA|Cca}CONH / 4 / CB/CACONNH
C_cCONH.relayed / 4 / CC-TOCSY-CONH
C_C.relayed / 2 / CC TOCSY; CC (relayed)
C_C.through-space / 2 / CC NOESY; CC (through-space)
H[C_[C]].Jmultibond / 3 / long range HCC
HC_C.relayed / 3 / HCC TOCSY; HCC (relayed)
CACO / 2 / CACO
CA[CO] / 2 / out-and-back CACO
CA[N] / 2 / C-detected CAN
CO[CA] / 2 / out-and-back COCA
H[P]_H.through-space / 3 / 31P HSQC-NOESY
H[P] / 2 / 31P HSQC/HMQC
H[P]_H.relayed / 3 / 31P HSQC-TOCSY
H_[C[{h(2n)|h(2n+1)}]].Jmultibond / 2 / low passHMBC, peak sign from JCH
H[{N|C}] / 2 / 15N/13C HSQC
seq.H[N[CA]] / 3 / seqHNCA
seq.H{CA|Cca}NH / 4 / seqHBCB/HACANH
C_H.through-space / 2 / 13C HOESY
N_H.through-space / 2 / 15N HOESY
F_H.through-space / 2 / 19F HOESY
F / 1 / 19F 1D
P / 1 / 31P 1D
CH(1) / 2 / idept-90
{H(2n+1)|H(2)}C / 2 / dept-135
HCC / 3 / relayed inept
HCC[h(0)] / 3 / relayed inept (quaternary C)
H_HC.relayed / 3 / TOCSY-HC
H_HN.relayed / 3 / TOCSY-HN
H[N_[CA]].onebond / 3 / intra-HNCA
H[N[DQ(CACA)]] / 3 / DQ-HNCA
H[N_[CA[CO]]].onebond / 4 / intra-HNCACO
H[T1(H)] / 2 / T1 H
H[T2(H)] / 2 / T2 H
H[Trho(H)] / 2 / T2rho H
H[N[T1(N)]] / 3 / HN T1(N)
H[N[T2(N)]] / 3 / HN T2(N)
H[N[Trho(N)]] / 3 / HN T2rho(N)
H[C[T1(C)]] / 3 / HC T1(C)
H[C[T2(C)]] / 3 / HC T2(C)
H[C[Trho(C)]] / 3 / HC T2rho(C)
H[N[T1(N)][CO]] / 4 / HNCO T1(N)
H[N[T2(N)][CO]] / 4 / HNCO T2(N)
H[N[Trho(N)][CO]] / 4 / HNCO T2rho(N)
NH(1) / 2 / idept-90
{H(2n+1)|H(2n)}C / 2 / deptq-135
{H(2n+1)|H(2n)}[C] / 2 / out-and-back 2D deptq-135
H(1)[C] / 2 / CH(1) HSQC/HMQC
H(1)[N] / 2 / NH(1) HSQC/HMQC
{H(2n+1)|H(2n)}[N] / 2 / out-and-back 15N 2D deptq-135
H(1)[C]_H.relayed / 3 / CH(1) HSQC-TOCSY
H(1)[N]_H.relayed / 3 / NH(1) HSQC-TOCSY
{H(2n+1)|H(2)}[C]_H.relayed / 3 / 13C HSQC-TOCSY, sign by CHn
{H(2n+1)|H(2)}[N]_H.relayed / 3 / 15N HSQC-TOCSY, sign by NHn
H_C.Jmultibond / 2 / coloc
H_H(1)C.relayed / 3 / CH(1) TOCSY-HC
H_H(1)N.relayed / 3 / NH(1) TOCSY-HN
H_{H(2n+1)|H(2)}C.relayed / 3 / TOCSY-HC, sign from CHn
H_{H(2n+1)|H(2)}N.relayed / 3 / TOCSY-HN, sign from NHn
H[{N|C}]_H{[n(0)]+[c(0)]}.through-space / 3 / 15N,13C HSQC-NOESY to unlabeled
H[{N|C}]_H[{n|c}].through-space / 3 / 15N,13C HSQC-NOESY to labeled
H[C]_{H(2n+1)|H(2)}[c].relayed / 3 / HC HSQC-TOCSY with CHn sign discrimination
H[N[co]] / 2 / CO-selected HN HSQC
H[N[co(0)]] / 2 / CO-rejected HN HSQC
H[N[Cbase[Cbase]]] / 4 / HNC6C5
H{CA|Cca}[CO[N]]HA / 5 / HBCB/HACA[CO[N]]HA
H[c[DQ(CC)]] / 2 / adequate11
H[c_[DQ(CC)]].Jmultibond / 2 / adequate1n
H_[c[DQ(CC)]].Jmultibond / 2 / adequaten1
H_[c_[DQ(CC)]].Jmultibond,Jmultibond / 2 / adequatenn
H[n(0)]_H[n(0)].through-space / 2 / 14NH -> 14NH NOESY
H[c(0)]_H[c(0)].relayed / 2 / 12CH -> 12CH TOCSY
H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.relayed / 2 / unlabelled ->unlabelled TOCSY
HHHH / 4 / 4D cosy, double-relayed COSY
HHHHH / 5 / 5D cosy, triple-relayed COSY
H_[C].Jcoupling / 2 / 13C HMBC
H_[N].Jcoupling / 2 / 15N HMBC
C[h(0)] / 1 / quaternary carbons
CHH / 3
NHH / 3
FH / 2 / FH COSY
CO[N] / 2 / C-detected CON
H{CA|Cca}CO / 3 / HBCB/HACACO
HNCO / 3 / C-detected HNCO
HNCA / 3 / C-detected HNCA
H{CA|C}CA / 3 / C-detected HBCB/HACA
H{CA|C}CA[N] / 4 / C-detected HBCB/HACAN
HCA[N] / 3 / C-detected HCAN
HCANCO / 4 / CO-detected HCANCO
C_CCO.relayed / 3 / CO-detected CCCO
C_CCO[N].relayed / 4 / CO-detected CCCON
HNCO[CA] / 4 / CO-detected HNCO[CA]
seq.H[N[{CA|ca[Cali]}]] / 3 / seq HNCA/CB
H[N_[{CA|ca[Cali]}]].onebond / 3 / intra-HNCA/CB
C[DQ(CC)] / 2 / 13C DQ
CH_HC.through-space / 4 / CHHC
CH_HC_C.through-space,through-space / 5 / CHHCC
N_C.through-space / 2 / NC (through-space)
CBCACO / 3 / CBCACO
CACBCG / 3 / CACBCG
N_CA_C.onebond,relayed / 3 / NCACX (relayed)
NCO_C.relayed / 3 / NCOCX (relayed)
N_CA_CB.onebond,relayed-alternate / 3 / NCACB
NH_HC.through-space / 4 / NHHC
NH_HC_C.through-space,through-space / 5 / NHHCC
NCOCA / 3 / NCOCA
N_CACO.onebond / 3 / NCACO
CA_NCO.onebond / 3 / CANCO
CA_NCO_C.onebond,through-space / 4 / CANCOCX (through-space)
C_C_C.relayed,through-space / 3 / CCC (relayed,through-space)
Cali_Cali_C.relayed,through-space / 3 / CaliCaliC (relayed,through-space)
C_C.relayed-alternate / 2 / DREAM
H_HC.through-space / 3 / HHC NOESY
H_HN.through-space / 3 / HHN NOESY
N_N.through-space / 2 / NN (through-space)
NC_C.relayed / 3 / NCC (relayed)
HC_C.through-space / 3 / HCC (through-space)
HNC / 3 / HNC
HNCA_C.relayed / 4 / HNCACX (relayed)
HNCO_C.relayed / 4 / HNCOCX (relayed)
H[N]_HC.through-space / 4 / HNHHC
HN_C.through-space / 3 / HNC (through-space)
NCOCA_CB.relayed-alternate / 4 / NCOCACB
N_CA_CB_C.onebond,relayed-alternate,relayed / 4 / NCACBCX (relayed)
CA_NCO_C.onebond,relayed / 4 / CANCOCX (relayed)
Cali_Cali_C.relayed-alternate,relayed / 3 / CaliCaliC (DREAM,relayed)
CaliCali_C.through-space / 3 / CaliCaliC (onebond,through-space)
CaliCali_C.relayed / 3 / CaliCaliC (onebond,relayed)
Cali_Cali_C.relayed-alternate,through-space / 3 / CaliCaliC (DREAM,through-space)
HCaro_CaroNH.relayed / 5 / H6/5C6/5C4NH
H[C[N]] / 3 / H-detected HCN
HCNCH / 5 / HCNCH
H[N_[CO]].through-space / 3 / H-bond HNCO
C[{h(2n+1)|h(2n)}] / 1 / APT
H[C_[C]].relayed / 3 / relayed proton-detected HCC
HC_NH.relayed / 4 / HCNH (relayed)
PC_H.relayed / 3

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