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 1jco_12_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYPTKT 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 F HA 0.000 4.541 4.527 0.023 0.000 0.279 1 F C 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 0.310 120.302 119.914 0.130 0.000 3.023 2 V HA 0.355 4.598 4.120 0.204 0.000 0.294 2 V C -2.451 173.712 176.094 0.116 0.000 1.324 2 V CA -0.533 61.860 62.300 0.155 0.000 0.979 2 V CB 3.163 35.074 31.823 0.147 0.000 1.093 2 V HN 0.253 8.447 8.190 0.007 0.000 0.434 3 N N 3.566 122.374 118.700 0.180 0.000 2.604 3 N HA 0.194 4.954 4.740 0.032 0.000 0.297 3 N C -0.653 174.743 175.510 -0.191 0.000 1.266 3 N CA -1.127 51.958 53.050 0.058 0.000 0.961 3 N CB 0.971 39.530 38.487 0.119 0.000 1.166 3 N HN 0.298 8.879 8.380 0.335 0.000 0.601 4 Q N 0.217 119.927 119.800 -0.149 0.000 2.414 4 Q HA 0.028 4.118 4.340 -0.417 0.000 0.286 4 Q C -0.363 175.528 176.000 -0.180 0.000 0.941 4 Q CA -1.003 54.656 55.803 -0.240 0.000 0.951 4 Q CB -1.335 27.380 28.738 -0.038 0.000 1.188 4 Q HN 0.488 8.737 8.270 -0.034 0.000 0.418 5 H N -1.107 118.038 119.070 0.124 0.000 3.025 5 H HA -0.276 4.408 4.556 0.213 0.000 0.365 5 H C -0.524 174.849 175.328 0.075 0.000 1.204 5 H CA 1.033 57.166 56.048 0.141 0.000 1.406 5 H CB 0.527 30.336 29.762 0.078 0.000 1.355 5 H HN -0.375 7.364 8.280 -0.717 0.111 0.610 6 L N 0.147 121.507 121.223 0.228 0.000 3.520 6 L HA 0.063 4.405 4.340 0.004 0.000 0.323 6 L C -1.431 175.486 176.870 0.079 0.000 1.246 6 L CA -0.097 54.755 54.840 0.020 0.000 1.085 6 L CB 1.079 42.944 42.059 -0.323 0.000 1.477 6 L HN 0.194 8.700 8.230 0.325 -0.081 0.624 7 C N 0.246 119.625 119.300 0.133 0.000 2.039 7 C HA -0.209 4.299 4.460 0.080 0.000 0.250 7 C C 0.466 175.505 174.990 0.082 0.000 0.845 7 C CA -0.097 58.972 59.018 0.085 0.000 3.028 7 C CB -1.565 26.206 27.740 0.053 0.000 1.739 7 C HN 0.037 8.383 8.230 0.193 0.000 0.311 8 G N 7.421 116.278 108.800 0.095 0.000 1.742 8 G HA2 -0.133 3.871 3.960 0.073 0.000 0.185 8 G HA3 -0.133 3.877 3.960 0.084 0.000 0.185 8 G C 0.104 175.073 174.900 0.114 0.000 1.174 8 G CA 0.208 45.362 45.100 0.090 0.000 1.276 8 G HN -0.011 8.339 8.290 0.100 0.000 0.424 9 S N 1.152 116.937 115.700 0.142 0.000 2.470 9 S HA 0.130 4.667 4.470 0.113 0.000 0.222 9 S C 1.222 175.912 174.600 0.150 0.000 1.024 9 S CA 0.944 59.227 58.200 0.137 0.000 0.931 9 S CB 0.308 63.585 63.200 0.129 0.000 0.791 9 S HN 0.382 8.782 8.310 0.150 0.000 0.513 10 H N 1.988 121.095 119.070 0.061 0.000 2.333 10 H HA -0.138 4.450 4.556 0.054 0.000 0.302 10 H C 2.749 178.130 175.328 0.089 0.000 1.075 10 H CA 3.479 59.567 56.048 0.065 0.000 1.348 10 H CB 0.139 29.937 29.762 0.059 0.000 1.393 10 H HN 0.260 8.754 8.280 0.356 0.000 0.509 11 L N -1.370 119.987 121.223 0.223 0.000 2.017 11 L HA -0.322 4.125 4.340 0.179 0.000 0.208 11 L C 1.638 178.571 176.870 0.105 0.000 1.073 11 L CA 3.523 58.455 54.840 0.154 0.000 0.745 11 L CB -0.134 41.993 42.059 0.113 0.000 0.894 11 L HN 0.176 8.547 8.230 0.235 0.000 0.432 12 V N -1.191 118.788 119.914 0.108 0.000 2.295 12 V HA -0.569 3.606 4.120 0.092 0.000 0.246 12 V C 1.924 178.094 176.094 0.127 0.000 1.049 12 V CA 3.830 66.198 62.300 0.113 0.000 1.024 12 V CB -0.691 31.213 31.823 0.135 0.000 0.648 12 V HN -0.739 7.522 8.190 0.119 0.000 0.447 13 E N -0.516 119.746 120.200 0.103 0.000 2.160 13 E HA -0.442 3.992 4.350 0.141 0.000 0.195 13 E C 2.085 178.722 176.600 0.062 0.000 0.991 13 E CA 3.208 59.652 56.400 0.072 0.000 0.810 13 E CB -0.134 29.534 29.700 -0.054 0.000 0.742 13 E HN 0.003 8.304 8.360 0.087 0.111 0.466 14 A N -0.552 122.301 122.820 0.054 0.000 1.873 14 A HA -0.198 4.145 4.320 0.038 0.000 0.215 14 A C 1.943 179.536 177.584 0.015 0.000 1.186 14 A CA 3.144 55.211 52.037 0.050 0.000 0.616 14 A CB -0.797 18.261 19.000 0.096 0.000 0.823 14 A HN 0.125 8.081 8.150 0.069 0.236 0.442 15 L N -1.830 119.388 121.223 -0.009 0.000 2.079 15 L HA -0.329 3.945 4.340 -0.110 0.000 0.210 15 L C 1.741 178.454 176.870 -0.262 0.000 1.081 15 L CA 3.315 58.080 54.840 -0.124 0.000 0.752 15 L CB -0.992 40.995 42.059 -0.120 0.000 0.896 15 L HN 0.099 8.267 8.230 0.025 0.077 0.433 16 Y N -0.605 119.548 120.300 -0.246 0.000 2.133 16 Y HA -0.342 3.854 4.550 -0.590 0.000 0.287 16 Y C 2.305 178.076 175.900 -0.215 0.000 1.134 16 Y CA 4.210 62.123 58.100 -0.311 0.000 1.133 16 Y CB 0.062 38.441 38.460 -0.135 0.000 0.987 16 Y HN -0.236 7.974 8.280 0.054 0.103 0.502 17 L N -1.271 119.998 121.223 0.077 0.000 2.072 17 L HA -0.313 4.043 4.340 0.027 0.000 0.205 17 L C 2.409 179.269 176.870 -0.017 0.000 1.079 17 L CA 2.228 57.081 54.840 0.021 0.000 0.752 17 L CB 0.527 42.592 42.059 0.010 0.000 0.906 17 L HN -0.262 8.022 8.230 0.091 0.000 0.436 18 V N -4.854 115.041 119.914 -0.031 0.000 2.287 18 V HA -0.379 3.732 4.120 -0.014 0.000 0.248 18 V C 0.705 176.755 176.094 -0.072 0.000 1.053 18 V CA 3.199 65.476 62.300 -0.038 0.000 1.027 18 V CB 0.393 32.196 31.823 -0.035 0.000 0.646 18 V HN 0.540 8.581 8.190 -0.025 0.134 0.447 19 C N -4.097 115.122 119.300 -0.136 0.000 3.884 19 C HA 0.125 4.524 4.460 -0.102 0.000 0.367 19 C C -0.164 174.647 174.990 -0.297 0.000 2.861 19 C CA -0.619 58.309 59.018 -0.151 0.000 1.539 19 C CB -0.715 26.958 27.740 -0.111 0.000 2.744 19 C HN -0.308 7.812 8.230 -0.183 0.000 0.399 20 G N 1.239 109.768 108.800 -0.451 0.000 2.662 20 G HA2 0.141 3.335 3.960 -1.276 0.000 0.207 20 G HA3 0.141 3.085 3.960 -1.777 -0.051 0.207 20 G C 0.217 174.855 174.900 -0.436 0.000 1.154 20 G CA 1.102 45.541 45.100 -1.102 0.000 0.837 20 G HN 0.536 8.539 8.290 -0.291 0.113 0.580 21 E N 1.579 121.838 120.200 0.098 0.000 2.253 21 E HA -0.438 4.323 4.350 0.686 0.000 0.202 21 E C 2.071 178.779 176.600 0.178 0.000 1.014 21 E CA 3.270 59.870 56.400 0.334 0.000 0.823 21 E CB -0.466 29.337 29.700 0.171 0.000 0.736 21 E HN 0.187 8.511 8.360 0.151 0.127 0.478 22 R N -2.866 117.672 120.500 0.064 0.000 2.055 22 R HA -0.041 4.345 4.340 0.077 0.000 0.226 22 R C 2.226 178.604 176.300 0.129 0.000 1.135 22 R CA 2.077 58.221 56.100 0.072 0.000 0.959 22 R CB -0.128 30.182 30.300 0.017 0.000 0.854 22 R HN 0.110 8.326 8.270 -0.012 0.047 0.431 23 G N -2.157 106.712 108.800 0.115 0.000 3.042 23 G HA2 0.079 4.116 3.960 0.129 0.000 0.212 23 G HA3 0.079 4.144 3.960 0.175 0.000 0.212 23 G C 0.450 175.535 174.900 0.309 0.000 1.166 23 G CA 0.231 45.439 45.100 0.180 0.000 0.767 23 G HN -0.601 7.707 8.290 0.030 0.000 0.546 24 F N -1.977 117.896 119.950 -0.130 0.000 2.727 24 F HA 0.091 4.410 4.527 -0.347 0.000 0.302 24 F C -0.726 174.943 175.800 -0.218 0.000 1.097 24 F CA -1.601 56.250 58.000 -0.249 0.000 1.330 24 F CB 0.711 39.441 39.000 -0.450 0.000 1.084 24 F HN 0.105 8.446 8.300 0.319 0.151 0.578 25 F N 0.939 120.868 119.950 -0.034 0.000 2.429 25 F HA -0.105 4.393 4.527 -0.048 0.000 0.348 25 F C -0.922 174.748 175.800 -0.218 0.000 1.109 25 F CA -0.087 57.863 58.000 -0.082 0.000 1.232 25 F CB 0.955 39.972 39.000 0.028 0.000 1.157 25 F HN -1.030 7.400 8.300 0.309 0.055 0.564 26 Y N 5.976 125.728 120.300 -0.914 0.000 2.387 26 Y HA 0.240 4.553 4.550 -0.396 0.000 0.330 26 Y C -1.638 173.661 175.900 -1.003 0.000 1.133 26 Y CA -3.748 53.939 58.100 -0.689 0.000 1.152 26 Y CB 0.529 38.759 38.460 -0.383 0.000 1.215 26 Y HN -0.034 7.620 8.280 -1.044 0.000 0.466 27 P HA 0.232 4.552 4.420 -0.167 0.000 0.276 27 P C -1.509 175.725 177.300 -0.111 0.000 1.252 27 P CA -0.430 62.569 63.100 -0.167 0.000 0.802 27 P CB 0.811 32.488 31.700 -0.039 0.000 1.035 28 T N -0.731 113.806 114.554 -0.027 0.000 3.585 28 T HA 0.113 4.447 4.350 -0.027 0.000 0.252 28 T C -1.285 173.422 174.700 0.011 0.000 1.382 28 T CA -0.019 62.079 62.100 -0.003 0.000 1.584 28 T CB 0.338 69.232 68.868 0.042 0.000 0.892 28 T HN -0.286 7.963 8.240 0.014 0.000 0.671 29 K N 3.238 123.638 120.400 -0.001 0.000 2.234 29 K HA 0.248 4.577 4.320 0.014 0.000 0.277 29 K C 0.164 176.762 176.600 -0.003 0.000 1.038 29 K CA -0.421 55.869 56.287 0.005 0.000 0.888 29 K CB 0.770 33.273 32.500 0.005 0.000 1.091 29 K HN -0.095 8.147 8.250 -0.014 0.000 0.467 30 T N 0.000 114.555 114.554 0.002 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 30 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 30 T CB 0.000 68.869 68.868 0.001 0.000 0.612 30 T HN 0.000 8.244 8.240 0.007 0.000 0.658