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 1fmh_14_A DATA FIRST_RESID 1 DATA SEQUENCE EVAQLEKEVA QAEAENYQLE QEVAQLEHEC G 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 4.024 123.937 119.914 -0.001 0.000 2.252 2 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 2 V C 1.645 177.738 176.094 -0.002 0.000 1.056 2 V CA 3.322 65.621 62.300 -0.001 0.000 1.022 2 V CB -0.866 30.956 31.823 -0.002 0.000 0.641 2 V HN 0.363 8.553 8.190 -0.001 0.000 0.445 3 A N -2.008 120.811 122.820 -0.002 0.000 1.940 3 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 3 A C 2.114 179.697 177.584 -0.002 0.000 1.176 3 A CA 3.303 55.339 52.037 -0.002 0.000 0.631 3 A CB -1.108 17.891 19.000 -0.002 0.000 0.814 3 A HN 0.290 8.439 8.150 -0.002 0.000 0.446 4 Q N -2.200 117.600 119.800 -0.001 0.000 2.016 4 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 4 Q C 2.691 178.691 176.000 -0.000 0.000 0.978 4 Q CA 2.632 58.435 55.803 -0.000 0.000 0.833 4 Q CB -0.675 28.063 28.738 0.000 0.000 0.895 4 Q HN 0.075 8.242 8.270 -0.001 0.103 0.427 5 L N -0.544 120.679 121.223 -0.000 0.000 2.079 5 L HA -0.427 3.913 4.340 0.001 0.000 0.210 5 L C 2.351 179.221 176.870 -0.000 0.000 1.081 5 L CA 3.170 58.010 54.840 0.000 0.000 0.752 5 L CB -0.545 41.514 42.059 0.000 0.000 0.896 5 L HN 0.387 8.616 8.230 -0.000 0.000 0.433 6 E N -1.040 119.159 120.200 -0.002 0.000 2.077 6 E HA -0.358 3.990 4.350 -0.003 0.000 0.193 6 E C 2.756 179.354 176.600 -0.003 0.000 0.989 6 E CA 3.384 59.782 56.400 -0.003 0.000 0.800 6 E CB -0.640 29.058 29.700 -0.004 0.000 0.746 6 E HN 0.281 8.631 8.360 -0.002 0.009 0.452 7 K N -1.438 118.961 120.400 -0.002 0.000 2.217 7 K HA -0.245 4.073 4.320 -0.003 0.000 0.202 7 K C 2.585 179.186 176.600 0.001 0.000 1.051 7 K CA 3.044 59.330 56.287 -0.001 0.000 0.952 7 K CB -0.073 32.426 32.500 -0.001 0.000 0.736 7 K HN -0.474 7.681 8.250 -0.002 0.094 0.453 8 E N 0.393 120.594 120.200 0.002 0.000 2.072 8 E HA -0.197 4.155 4.350 0.005 0.000 0.190 8 E C 2.180 178.783 176.600 0.004 0.000 0.982 8 E CA 2.681 59.083 56.400 0.004 0.000 0.803 8 E CB -0.470 29.232 29.700 0.003 0.000 0.755 8 E HN -0.381 7.845 8.360 0.001 0.134 0.453 9 V N 0.349 120.264 119.914 0.002 0.000 2.343 9 V HA -0.426 3.697 4.120 0.005 0.000 0.247 9 V C 2.014 178.109 176.094 0.002 0.000 1.051 9 V CA 3.461 65.763 62.300 0.003 0.000 1.036 9 V CB -0.888 30.935 31.823 -0.000 0.000 0.654 9 V HN 0.376 8.383 8.190 0.001 0.184 0.451 10 A N -1.690 121.130 122.820 -0.001 0.000 1.969 10 A HA -0.311 4.004 4.320 -0.009 0.000 0.218 10 A C 2.145 179.731 177.584 0.004 0.000 1.169 10 A CA 3.205 55.240 52.037 -0.004 0.000 0.635 10 A CB -0.858 18.137 19.000 -0.009 0.000 0.810 10 A HN 0.060 8.209 8.150 -0.002 0.000 0.445 11 Q N -0.070 119.734 119.800 0.008 0.000 2.050 11 Q HA -0.299 4.050 4.340 0.015 0.000 0.202 11 Q C 2.148 178.160 176.000 0.021 0.000 0.980 11 Q CA 2.566 58.377 55.803 0.014 0.000 0.840 11 Q CB -0.528 28.216 28.738 0.011 0.000 0.898 11 Q HN -0.294 7.845 8.270 0.005 0.134 0.424 12 A N -0.080 122.751 122.820 0.018 0.000 1.898 12 A HA -0.210 4.125 4.320 0.024 0.000 0.216 12 A C 2.198 179.802 177.584 0.034 0.000 1.181 12 A CA 2.922 54.973 52.037 0.023 0.000 0.620 12 A CB -0.726 18.284 19.000 0.017 0.000 0.819 12 A HN 0.069 8.227 8.150 0.013 0.000 0.442 13 E N -1.564 118.653 120.200 0.029 0.000 2.118 13 E HA -0.370 4.007 4.350 0.046 0.000 0.195 13 E C 2.442 179.085 176.600 0.071 0.000 0.992 13 E CA 2.986 59.409 56.400 0.038 0.000 0.804 13 E CB -0.358 29.346 29.700 0.008 0.000 0.741 13 E HN 0.165 8.536 8.360 0.018 0.000 0.458 14 A N -0.631 122.224 122.820 0.058 0.000 1.877 14 A HA -0.279 4.108 4.320 0.112 0.000 0.216 14 A C 2.362 180.026 177.584 0.134 0.000 1.186 14 A CA 3.285 55.380 52.037 0.095 0.000 0.620 14 A CB -0.827 18.207 19.000 0.057 0.000 0.822 14 A HN 0.082 8.061 8.150 0.035 0.192 0.443 15 E N -1.668 118.580 120.200 0.081 0.000 2.028 15 E HA -0.441 3.943 4.350 0.057 0.000 0.191 15 E C 2.387 179.026 176.600 0.065 0.000 0.988 15 E CA 3.128 59.565 56.400 0.061 0.000 0.799 15 E CB -0.188 29.534 29.700 0.037 0.000 0.755 15 E HN -0.462 7.934 8.360 0.060 0.000 0.447 16 N N 0.224 118.967 118.700 0.072 0.000 2.061 16 N HA -0.339 4.426 4.740 0.041 0.000 0.193 16 N C 1.728 177.296 175.510 0.097 0.000 1.030 16 N CA 3.521 56.612 53.050 0.068 0.000 0.856 16 N CB 0.063 38.589 38.487 0.065 0.000 1.023 16 N HN 0.443 8.748 8.380 0.066 0.115 0.424 17 Y N -0.017 120.284 120.300 0.000 0.000 2.165 17 Y HA -0.430 4.120 4.550 -0.001 0.000 0.286 17 Y C 2.109 178.009 175.900 0.001 0.000 1.155 17 Y CA 4.125 62.225 58.100 -0.000 0.000 1.164 17 Y CB -0.118 38.342 38.460 -0.001 0.000 0.978 17 Y HN 0.281 8.589 8.280 0.236 0.115 0.513 18 Q N -1.901 117.847 119.800 -0.087 0.000 2.137 18 Q HA -0.281 3.851 4.340 -0.348 0.000 0.198 18 Q C 2.473 178.404 176.000 -0.116 0.000 0.960 18 Q CA 2.957 58.657 55.803 -0.172 0.000 0.847 18 Q CB -0.016 28.694 28.738 -0.047 0.000 0.915 18 Q HN -0.711 7.508 8.270 0.086 0.102 0.448 19 L N 0.091 121.284 121.223 -0.051 0.000 1.994 19 L HA -0.439 3.881 4.340 -0.033 0.000 0.208 19 L C 2.284 179.128 176.870 -0.045 0.000 1.071 19 L CA 3.342 58.162 54.840 -0.033 0.000 0.745 19 L CB -0.712 41.343 42.059 -0.007 0.000 0.892 19 L HN 0.727 8.755 8.230 -0.017 0.192 0.431 20 E N -2.473 117.702 120.200 -0.043 0.000 2.110 20 E HA -0.394 3.942 4.350 -0.023 0.000 0.193 20 E C 2.675 179.231 176.600 -0.074 0.000 0.988 20 E CA 3.071 59.447 56.400 -0.039 0.000 0.804 20 E CB -0.868 28.825 29.700 -0.012 0.000 0.745 20 E HN 0.297 8.640 8.360 -0.028 0.000 0.458 21 Q N -0.058 119.654 119.800 -0.147 0.000 2.079 21 Q HA -0.301 3.951 4.340 -0.147 0.000 0.200 21 Q C 2.274 178.208 176.000 -0.109 0.000 0.974 21 Q CA 3.227 58.922 55.803 -0.180 0.000 0.840 21 Q CB -0.063 28.462 28.738 -0.355 0.000 0.898 21 Q HN -0.489 7.659 8.270 -0.183 0.013 0.430 22 E N 0.177 120.321 120.200 -0.094 0.000 2.072 22 E HA -0.267 4.053 4.350 -0.050 0.000 0.191 22 E C 2.420 179.003 176.600 -0.029 0.000 0.985 22 E CA 2.764 59.132 56.400 -0.054 0.000 0.801 22 E CB -0.464 29.208 29.700 -0.046 0.000 0.750 22 E HN -0.007 8.101 8.360 -0.110 0.186 0.452 23 V N 0.032 119.929 119.914 -0.028 0.000 2.343 23 V HA -0.522 3.594 4.120 -0.007 0.000 0.247 23 V C 1.563 177.656 176.094 -0.001 0.000 1.051 23 V CA 3.892 66.185 62.300 -0.012 0.000 1.036 23 V CB -0.715 31.101 31.823 -0.011 0.000 0.654 23 V HN 0.367 8.425 8.190 -0.039 0.108 0.451 24 A N -0.938 121.875 122.820 -0.012 0.000 1.883 24 A HA -0.409 3.916 4.320 0.008 0.000 0.217 24 A C 2.013 179.620 177.584 0.038 0.000 1.186 24 A CA 3.476 55.513 52.037 -0.001 0.000 0.624 24 A CB -0.935 18.046 19.000 -0.032 0.000 0.822 24 A HN 0.041 8.098 8.150 -0.030 0.076 0.444 25 Q N -0.453 119.365 119.800 0.029 0.000 2.030 25 Q HA -0.374 4.049 4.340 0.139 0.000 0.204 25 Q C 2.545 178.594 176.000 0.082 0.000 0.986 25 Q CA 3.171 59.020 55.803 0.077 0.000 0.843 25 Q CB 0.017 28.775 28.738 0.033 0.000 0.904 25 Q HN -0.541 7.726 8.270 -0.005 0.000 0.420 26 L N -1.040 120.204 121.223 0.035 0.000 1.994 26 L HA -0.481 3.864 4.340 0.008 0.000 0.208 26 L C 2.415 179.299 176.870 0.024 0.000 1.071 26 L CA 3.454 58.305 54.840 0.018 0.000 0.745 26 L CB -0.389 41.673 42.059 0.005 0.000 0.892 26 L HN 0.241 8.483 8.230 0.020 0.000 0.431 27 E N -1.818 118.404 120.200 0.037 0.000 2.118 27 E HA -0.425 3.938 4.350 0.021 0.000 0.195 27 E C 2.801 179.443 176.600 0.070 0.000 0.992 27 E CA 3.132 59.556 56.400 0.041 0.000 0.804 27 E CB -0.528 29.195 29.700 0.039 0.000 0.741 27 E HN 0.382 8.653 8.360 0.034 0.110 0.458 28 H N -0.023 119.040 119.070 -0.012 0.000 2.387 28 H HA -0.225 4.326 4.556 -0.009 0.000 0.299 28 H C 1.959 177.281 175.328 -0.009 0.000 1.090 28 H CA 2.801 58.843 56.048 -0.010 0.000 1.332 28 H CB 0.227 29.982 29.762 -0.012 0.000 1.386 28 H HN -0.115 8.183 8.280 0.173 0.086 0.516 29 E N -2.509 117.609 120.200 -0.137 0.000 2.216 29 E HA -0.138 4.021 4.350 -0.318 0.000 0.192 29 E C 1.746 178.281 176.600 -0.110 0.000 0.988 29 E CA 1.484 57.773 56.400 -0.184 0.000 0.834 29 E CB -0.165 29.480 29.700 -0.093 0.000 0.772 29 E HN -0.170 8.089 8.360 -0.004 0.099 0.479 30 C N -1.093 118.173 119.300 -0.057 0.000 2.432 30 C HA -0.089 4.349 4.460 -0.036 0.000 0.280 30 C C 1.144 176.111 174.990 -0.038 0.000 1.353 30 C CA 1.511 60.508 59.018 -0.036 0.000 1.766 30 C CB -0.525 27.206 27.740 -0.014 0.000 1.924 30 C HN 0.309 8.296 8.230 -0.036 0.221 0.509 31 G N 0.000 108.773 108.800 -0.044 0.000 5.446 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 31 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 31 G HN 0.000 8.230 8.290 -0.052 0.029 0.925