REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1omn_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAPcRK TMYDccSGSc GRRGKc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 4.580 4.570 0.016 0.000 0.325 1 c C 0.000 174.096 174.090 0.009 0.000 1.270 1 c CA 0.000 56.337 56.329 0.014 0.000 1.963 1 c CB 0.000 42.521 42.510 0.019 0.000 2.134 2 K N 3.600 124.005 120.400 0.008 0.000 2.343 2 K HA 0.172 4.495 4.320 0.004 0.000 0.250 2 K C -0.253 176.348 176.600 0.001 0.000 1.087 2 K CA 0.497 56.787 56.287 0.004 0.000 0.853 2 K CB 0.829 33.329 32.500 0.001 0.000 1.133 2 K HN 0.516 8.773 8.250 0.011 0.000 0.509 3 G N -2.965 105.835 108.800 -0.001 0.000 2.749 3 G HA2 0.187 4.145 3.960 -0.004 0.000 0.300 3 G HA3 0.187 4.146 3.960 -0.002 0.000 0.300 3 G C -1.578 173.319 174.900 -0.005 0.000 1.352 3 G CA -0.291 44.808 45.100 -0.003 0.000 0.789 3 G HN -0.058 8.231 8.290 -0.001 0.000 0.509 4 K N -0.090 120.306 120.400 -0.006 0.000 2.414 4 K HA -0.295 4.141 4.320 -0.011 -0.122 0.272 4 K C 1.502 178.098 176.600 -0.008 0.000 0.993 4 K CA -0.644 55.638 56.287 -0.009 0.000 0.964 4 K CB -0.343 32.152 32.500 -0.008 0.000 0.925 4 K HN 0.026 8.272 8.250 -0.006 0.000 0.487 5 G N 0.218 109.011 108.800 -0.010 0.000 2.320 5 G HA2 -0.472 3.613 3.960 -0.012 0.000 0.291 5 G HA3 -0.472 3.483 3.960 -0.009 0.000 0.291 5 G C -0.071 174.824 174.900 -0.008 0.000 0.994 5 G CA 1.069 46.163 45.100 -0.010 0.000 0.760 5 G HN 0.494 8.694 8.290 -0.012 0.082 0.514 6 A N 0.705 123.521 122.820 -0.007 0.000 2.425 6 A HA 0.120 4.437 4.320 -0.004 0.000 0.242 6 A C -2.267 175.313 177.584 -0.006 0.000 1.077 6 A CA -2.053 49.981 52.037 -0.005 0.000 0.781 6 A CB -0.349 18.649 19.000 -0.004 0.000 1.020 6 A HN -0.661 7.385 8.150 -0.008 0.099 0.494 7 P HA -0.109 4.307 4.420 -0.005 0.000 0.260 7 P C -1.072 176.226 177.300 -0.004 0.000 1.172 7 P CA 0.851 63.949 63.100 -0.004 0.000 0.760 7 P CB -0.905 30.793 31.700 -0.002 0.000 0.773 8 c N 0.844 119.440 118.600 -0.006 0.000 2.994 8 c HA 0.531 5.315 4.570 -0.003 -0.216 0.305 8 c C -1.250 172.837 174.090 -0.006 0.000 1.251 8 c CA -2.278 54.046 56.329 -0.007 0.000 1.478 8 c CB 3.324 45.825 42.510 -0.015 0.000 1.922 8 c HN 0.118 8.343 8.230 -0.008 0.000 0.472 9 R N 1.517 122.016 120.500 -0.001 0.000 2.937 9 R HA 0.164 4.507 4.340 0.005 0.000 0.264 9 R C 0.376 176.680 176.300 0.007 0.000 1.334 9 R CA -0.899 55.205 56.100 0.007 0.000 1.516 9 R CB -1.001 29.308 30.300 0.015 0.000 1.187 9 R HN 0.278 8.769 8.270 0.001 -0.221 0.609 10 K N 2.775 123.173 120.400 -0.004 0.000 2.031 10 K HA -0.523 3.773 4.320 -0.040 0.000 0.228 10 K C 1.497 178.094 176.600 -0.006 0.000 1.050 10 K CA 4.283 60.559 56.287 -0.017 0.000 0.980 10 K CB -0.227 32.264 32.500 -0.015 0.000 0.738 10 K HN -0.130 8.117 8.250 -0.005 0.000 0.451 11 T N -4.496 110.074 114.554 0.027 0.000 2.803 11 T HA -0.237 4.159 4.350 0.077 0.000 0.269 11 T C 1.232 176.016 174.700 0.140 0.000 1.052 11 T CA 2.622 64.765 62.100 0.072 0.000 1.136 11 T CB -0.420 68.483 68.868 0.058 0.000 0.864 11 T HN -0.125 8.126 8.240 0.019 0.000 0.467 12 M N -0.408 119.257 119.600 0.108 0.000 2.686 12 M HA 0.011 4.583 4.480 0.153 0.000 0.216 12 M C -1.114 175.313 176.300 0.212 0.000 1.221 12 M CA -0.556 54.825 55.300 0.135 0.000 0.992 12 M CB -1.229 31.415 32.600 0.073 0.000 1.739 12 M HN -0.365 7.828 8.290 0.064 0.135 0.461 13 Y N -1.960 118.340 120.300 -0.000 0.000 3.027 13 Y HA -0.362 4.188 4.550 -0.000 0.000 0.195 13 Y C -0.709 175.191 175.900 -0.000 0.000 1.381 13 Y CA 0.824 58.924 58.100 -0.000 0.000 1.015 13 Y CB -2.994 35.466 38.460 -0.000 0.000 1.329 13 Y HN -0.543 7.779 8.280 0.243 0.104 0.462 14 D N -1.646 118.769 120.400 0.024 0.000 2.234 14 D HA -0.175 4.491 4.640 0.044 0.000 0.205 14 D C -0.413 175.893 176.300 0.011 0.000 0.962 14 D CA 1.750 55.764 54.000 0.023 0.000 0.855 14 D CB 1.179 41.982 40.800 0.004 0.000 0.951 14 D HN 0.347 8.701 8.370 -0.026 0.000 0.500 15 c N -4.318 114.272 118.600 -0.015 0.000 2.364 15 c HA 0.318 4.883 4.570 -0.008 0.000 0.356 15 c C 1.201 175.291 174.090 -0.001 0.000 1.201 15 c CA -1.064 55.255 56.329 -0.017 0.000 2.227 15 c CB 0.865 43.351 42.510 -0.040 0.000 2.387 15 c HN -0.417 7.745 8.230 -0.047 0.039 0.546 16 c N 2.944 121.545 118.600 0.002 0.000 2.464 16 c HA -0.172 4.409 4.570 0.018 0.000 0.278 16 c C 0.099 174.194 174.090 0.008 0.000 1.375 16 c CA 2.309 58.644 56.329 0.009 0.000 1.761 16 c CB -1.294 41.219 42.510 0.006 0.000 1.944 16 c HN 0.823 9.053 8.230 -0.001 0.000 0.509 17 S N 0.630 116.329 115.700 -0.002 0.000 3.420 17 S HA -0.037 4.434 4.470 0.002 0.000 0.173 17 S C 0.947 175.539 174.600 -0.014 0.000 0.800 17 S CA 0.152 58.350 58.200 -0.004 0.000 0.963 17 S CB 0.180 63.377 63.200 -0.005 0.000 1.236 17 S HN -0.431 7.828 8.310 -0.009 0.046 0.827 18 G N 2.634 111.421 108.800 -0.022 0.000 2.467 18 G HA2 -0.064 3.874 3.960 -0.036 0.000 0.243 18 G HA3 -0.064 3.876 3.960 -0.033 0.000 0.243 18 G C -1.518 173.345 174.900 -0.062 0.000 1.521 18 G CA 0.162 45.240 45.100 -0.037 0.000 1.055 18 G HN 0.093 8.372 8.290 -0.018 0.000 0.553 19 S N -3.110 112.543 115.700 -0.078 0.000 2.596 19 S HA 0.056 4.449 4.470 -0.128 0.000 0.270 19 S C -0.685 173.858 174.600 -0.096 0.000 1.155 19 S CA -1.105 57.021 58.200 -0.123 0.000 0.827 19 S CB 2.178 65.264 63.200 -0.189 0.000 1.130 19 S HN -0.238 8.033 8.310 -0.065 0.000 0.467 20 c N 5.606 124.145 118.600 -0.102 0.000 2.996 20 c HA 0.001 4.686 4.570 -0.051 -0.146 0.419 20 c C 1.033 175.085 174.090 -0.062 0.000 1.081 20 c CA -0.126 56.162 56.329 -0.068 0.000 1.160 20 c CB -2.829 39.643 42.510 -0.063 0.000 1.687 20 c HN 0.676 8.828 8.230 -0.130 0.000 0.575 21 G N 3.658 112.426 108.800 -0.052 0.000 2.494 21 G HA2 0.032 3.959 3.960 -0.056 0.000 0.270 21 G HA3 0.032 3.966 3.960 -0.043 0.000 0.270 21 G C -0.457 174.423 174.900 -0.033 0.000 1.423 21 G CA -0.330 44.742 45.100 -0.046 0.000 1.055 21 G HN 0.294 8.521 8.290 -0.050 0.033 0.536 22 R N 0.135 120.620 120.500 -0.026 0.000 2.119 22 R HA -0.320 4.008 4.340 -0.019 0.000 0.246 22 R C 1.609 177.899 176.300 -0.017 0.000 1.146 22 R CA 3.047 59.135 56.100 -0.019 0.000 0.962 22 R CB -0.455 29.836 30.300 -0.016 0.000 0.863 22 R HN 0.471 8.726 8.270 -0.026 0.000 0.442 23 R N -2.562 117.928 120.500 -0.017 0.000 2.328 23 R HA -0.076 4.257 4.340 -0.011 0.000 0.207 23 R C 0.511 176.803 176.300 -0.014 0.000 1.056 23 R CA -0.125 55.967 56.100 -0.014 0.000 1.016 23 R CB -1.367 28.925 30.300 -0.013 0.000 0.872 23 R HN -0.504 7.745 8.270 -0.018 0.010 0.471 24 G N 1.419 110.209 108.800 -0.017 0.000 2.221 24 G HA2 -0.489 3.459 3.960 -0.019 0.000 0.265 24 G HA3 -0.489 3.463 3.960 -0.012 0.000 0.265 24 G C -1.626 173.266 174.900 -0.015 0.000 1.041 24 G CA 0.693 45.783 45.100 -0.016 0.000 0.807 24 G HN 0.413 8.517 8.290 -0.021 0.173 0.502 25 K N -3.356 117.034 120.400 -0.017 0.000 2.512 25 K HA 0.468 4.863 4.320 -0.013 -0.083 0.263 25 K C -0.929 175.659 176.600 -0.020 0.000 0.966 25 K CA -2.171 54.107 56.287 -0.015 0.000 0.851 25 K CB 3.640 36.133 32.500 -0.012 0.000 1.395 25 K HN -0.784 7.453 8.250 -0.021 0.000 0.440 26 c N 0.000 118.589 118.600 -0.018 0.000 2.653 26 c HA 0.000 4.552 4.570 -0.029 0.000 0.325 26 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 26 c CB 0.000 42.499 42.510 -0.017 0.000 2.134 26 c HN 0.000 8.116 8.230 -0.014 0.105 0.568