Supplementary data

myoglobin c,z ions

identified fragment / observed monoisotopic peak / Theoretical monoisotopic peak / error (ppm) / error (ppm) with DeCAL
C5 / 446.2234 / 446.212 / 24 / -0.7
C6 / 575.2739 / 575.255 / 33.2 / 0.2
Z7 / 761.4160 / 761.383 / 42.9 / 0.8
C8 / 889.4393 / 889.393 / 52 / 2.5
Z8 / 924.4947 / 924.447 / 52.3 / 0.3
Z9 / 1052.6046 / 1052.542 / 55.4 / -1.6
Z10 / 1123.6169 / 1123.579 / 36.7 / 1.1
Z12 / 1307.7477 / 1307.700 / 38.3 / 0.1
Z13 / 1422.7844 / 1422.727 / 37.3 / 2.2
Z14 / 1536.8357 / 1536.770 / 45.7 / 0.1
Z15 / 1692.9498 / 1692.871 / 46.7 / -0.5
C17 / 1913.0841 / 1912.979 / 52.6 / 0.4
Z17 / 1953.1326 / 1953.023 / 54.6 / 3.4
Z21 / 2394.3936 / 2394.282 / 45.1 / 3.3
Z24 / 2697.5458 / 2697.407 / 52.9 / 1
Z25 / 2754.5716 / 2754.429 / 51.2 / 0.4
Z26 / 2882.6335 / 2882.487 / 49.5 / -2.6
C27 / 2920.6493 / 2920.410 / 82.1 / 0
Z27 / 2953.6928 / 2953.525 / 56 / 1.9
Z28 / 3068.7319 / 3068.551 / 58.2 / -0.5
Z29 / 3139.5477 / 3139.589 / -12.3 / -72.8
C30 / 3245.8515 / 3245.647 / 62.6 / 1
Z31 / 3343.9001 / 3343.678 / 66.3 / 3.5
Z32 / 3458.9323 / 3458.705 / 64.9 / 1.3
C34 / 3763.2117 / 3762.948 / 69.6 / 0.6
C34 / 3763.1476 / 3762.948 / 53.7 / 0.6
Z36 / 3878.1438 / 3877.933 / 53.3 / -0.9
Z37 / 3965.1871 / 3964.966 / 56.6 / 1.1
C41 / 4525.7032 / 4526.298 / -132.1 / ------
Z44 / 4748.7023 / 4748.441 / 54.5 / 1.9
C43 / 4801.7947 / 4801.461 / 68.4 / 1.8
C46 / 5191.9666 / 5191.652 / 61.3 / 1.6
Z49 / 5340.0277 / 5339.695 / 62.7 / 2.8
Z55 / 6067.5004 / 6067.158 / 69.5 / -1.4
Z55 / 6067.5760 / 6067.158 / 56.3 / 0.3
Z56 / 6195.6955 / 6195.253 / 72.1 / 1.1
Z58 / 6460.7835 / 6460.407 / 57.7 / -2.7
Z60 / 6632.9040 / 6632.492 / 61.5 / -7.8
Z60 / 6632.9303 / 6632.492 / 66 / -0.3
C59 / 6674.9086 / 6674.402 / 76.2 / 1.2
C59 / 6674.8253 / 6674.402 / 64.2 / 1.2
Z62 / 6857.1911 / 6856.583 / 88.5 / 11.3
C65 / 7353.2790 / 7352.783 / 67.6 / -1.8
Z68 / 7507.5256 / 7506.994 / 71.3 / 0.7
Z80 / 8834.4372 / 8834.730 / -32.9 / -104.2
Z84 / 9177.5658 / 9176.921 / 70.7 / 5.4
C98 / 10875.4898 / 10874.814 / 63.1 / -1.3
ubiquitin c,z ions
identified fragment / observed monoisotopic peak / theoretical monoisotopic peak / error (ppm) / error (ppm) with DeCAL
C2 / 276.1298 / 276.125 / 16.6 / -1.5
C3 / 389.2181 / 389.209 / 21.9 / 1.3
C4 / 536.2941 / 536.278 / 30 / 0.2
Z5 / 541.3379 / 541.321 / 31.3 / 1.8
C5 / 635.3693 / 635.346 / 35.7 / 1.1
C6 / 763.4738 / 763.441 / 42.9 / -0.3
C7 / 864.5351 / 864.489 / 53.3 / 4.7
C9 / 1078.6879 / 1078.621 / 64.3 / -0.6
C10 / 1135.6792 / 1135.642 / 33.3 / -1.9
C10 / 1135.7152 / 1135.642 / 68.6 / -1.9
Z11 / 1217.7902 / 1217.748 / 34.3 / 1.5
C11 / 1263.8301 / 1263.737 / 73.5 / 2.3
Z12 / 1304.8286 / 1304.780 / 38.1 / -0.2
Z13 / 1433.8807 / 1433.823 / 39.9 / -2
C13 / 1477.9311 / 1477.869 / 41.4 / 0.8
Z15 / 1690.0317 / 1689.976 / 31.7 / 2.1
Z16 / 1803.1260 / 1803.060 / 38.6 / 5.3
Z16 / 1803.1599 / 1803.060 / 55.2 / 5.3
C16 / 1821.1343 / 1821.043 / 47.7 / -1.7
Z17 / 1917.1712 / 1917.103 / 34.8 / -1.8
Z17 / 1917.2074 / 1917.103 / 55.6 / -1.8
C17 / 1920.2171 / 1920.112 / 56.5 / -0.8
Z18 / 2080.2497 / 2080.167 / 40 / 1.6
Z19 / 2195.2821 / 2195.194 / 39.3 / -1.7
Z19 / 2195.3314 / 2195.194 / 62.1 / 2.9
C20 / 2233.3850 / 2233.239 / 67.6 / 4.9
Z20 / 2282.3238 / 2282.226 / 41.3 / 1.9
Z20 / 2282.3745 / 2282.226 / 63.2 / 1.9
C21 / 2348.4235 / 2348.266 / 65.6 / 1.7
Z21 / 2395.4192 / 2395.310 / 46 / 0.1
Z21 / 2395.4742 / 2395.310 / 66.9 / 0.1
C23 / 2562.5859 / 2562.398 / 75.1 / 0.9
identified fragment / observed monoisotopic peak / Theoretical monoisotopic peak / error (ppm) / error (ppm) with DeCAL
Z23 / 2652.5571 / 2652.459 / 38.3 / 0.6
Z23 / 2652.5886 / 2652.459 / 49.6 / 0.6
C24 / 2691.5791 / 2691.440 / 51.9 / -0.1
C24 / 2691.6426 / 2691.440 / 74.2 / -0.1
Z24 / 2709.6164 / 2709.480 / 51.7 / 0
C25 / 2805.5897 / 2805.483 / 38.1 / -1.1
C25 / 2805.7080 / 2805.483 / 80.8 / 2.4
Z25 / 2824.6164 / 2824.507 / 40 / -2.5
Z25 / 2824.6576 / 2824.507 / 54.2 / 1.1
C26 / 2904.7223 / 2904.552 / 58 / 2.9
C27 / 3032.8173 / 3032.647 / 57.2 / 1.1
C28 / 3103.8627 / 3103.684 / 56.8 / -1.2
Z28 / 3194.8408 / 3194.692 / 46.3 / 2.5
Z29 / 3322.9779 / 3322.787 / 58 / -5.1
C31 / 3473.0956 / 3472.921 / 51.5 / -0.4
C31 / 3473.1493 / 3472.921 / 65.9 / 2.5
Z32 / 3598.0976 / 3597.914 / 51.7 / 1.6
C33 / 3716.2019 / 3716.043 / 42.2 / 1.8
C33 / 3716.2415 / 3716.043 / 53 / 1.8
C35 / 3902.3182 / 3902.107 / 54.5 / 0.7
C38 / 4209.5001 / 4209.297 / 48.3 / 0.8
Z37 / 4236.5015 / 4236.300 / 47.1 / -0.1
Z37 / 4236.5640 / 4236.300 / 61.3 / 2.2
C39 / 4324.5377 / 4324.324 / 50 / 1.5
C40 / 4452.6660 / 4452.382 / 64.6 / 1.7
C41 / 4580.7327 / 4580.441 / 63.1 / -0.2
Z43 / 4844.8020 / 4844.581 / 45.2 / -0.2
C44 / 4962.9420 / 4962.710 / 46.3 / -2
C44 / 4962.9767 / 4962.710 / 54.4 / 0
Z45 / 5087.9475 / 5087.703 / 48.6 / 1.4
Z45 / 5088.0041 / 5087.703 / 58.4 / 1.4
C45 / 5110.0609 / 5109.779 / 55.1 / -1.7
C47 / 5238.0828 / 5237.837 / 46.4 / -1.4
C47 / 5238.1575 / 5237.837 / 61.6 / 2.5
C48 / 5366.1467 / 5365.932 / 40.6 / -2.2
C48 / 5366.2113 / 5365.932 / 51.8 / 1.5
C51 / 5736.3853 / 5736.117 / 47.5 / -3
C51 / 5736.4703 / 5736.117 / 61.5 / 0.5
C52 / 5851.4397 / 5851.144 / 50.6 / 4.4
Z52 / 5869.4620 / 5869.184 / 47 / 1
Z52 / 5869.5137 / 5869.184 / 55.5 / 1
identified fragment / observed monoisotopic peak / Theoretical monoisotopic peak / error (ppm) / error (ppm) with DeCAL
Z56 / 6327.6725 / 6327.385 / 45 / 0.8
C57 / 6365.7088 / 6365.431 / 43.9 / -0.1
C59 / 6642.8734 / 6643.521 / -98 / ----
Z60 / 6739.9424 / 6739.581 / 53.3 / -0.2
Z62 / 6981.0888 / 6981.708 / -88.5 / ----
C64 / 7255.2277 / 7255.844 / -84.6 / ----
Z65 / 7296.2428 / 7296.887 / -88.7 / ----
C65 / 7342.2510 / 7342.876 / -85.3 / ----
Z66 / 7425.3192 / 7424.982 / 45.5 / -0.3
Z69 / 7696.5280 / 7696.135 / 51.3 / -3.3
C71 / 8018.7413 / 8019.303 / -70.2 / ----
Z73 / 8171.8392 / 8171.415 / 52 / 0.6
Z74 / 8284.9188 / 8284.499 / 50.8 / -1.1
C73 / 8288.8863 / 8288.488 / 48.5 / -3.4
C75 / 8501.0375 / 8501.611 / -67.2 / ----
C75 / 8502.1045 / 8501.611 / 57.5 / -1.3

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