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 1edv_1_A DATA FIRST_RESID 1 DATA SEQUENCE LVGWSRYIPE GMQCSCGIDY YTPHEETNNE SFVI 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 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 1 L C 0.000 176.639 176.870 -0.386 0.000 1.165 1 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 2 V N 0.671 120.213 119.914 -0.620 0.000 1.935 2 V HA 0.200 2.876 4.120 -2.407 0.000 0.262 2 V C 0.291 175.660 176.094 -1.207 0.000 1.726 2 V CA -0.772 60.760 62.300 -1.279 0.000 1.656 2 V CB -2.245 29.079 31.823 -0.831 0.000 1.532 2 V HN -0.061 7.890 8.190 -0.398 0.000 0.509 3 G N 1.995 110.150 108.800 -1.075 0.000 2.459 3 G HA2 -0.225 2.310 3.960 -2.376 0.000 0.217 3 G HA3 -0.225 3.218 3.960 -0.862 0.000 0.217 3 G C 0.394 174.791 174.900 -0.837 0.000 1.183 3 G CA 1.854 46.171 45.100 -1.305 0.000 0.776 3 G HN 0.152 7.861 8.290 -0.857 0.066 0.552 4 W N -1.158 119.994 121.300 -0.246 0.000 2.322 4 W HA -0.283 4.407 4.660 0.051 0.000 0.326 4 W C 1.086 177.700 176.519 0.158 0.000 1.224 4 W CA 2.480 59.835 57.345 0.016 0.000 1.257 4 W CB -1.091 28.387 29.460 0.029 0.000 1.174 4 W HN -0.095 8.121 8.180 0.059 0.000 0.460 5 S N 2.329 117.785 115.700 -0.406 0.000 3.227 5 S HA 0.015 4.448 4.470 -0.062 0.000 0.249 5 S C -0.653 173.775 174.600 -0.288 0.000 1.322 5 S CA 1.320 59.390 58.200 -0.216 0.000 1.253 5 S CB -1.766 61.314 63.200 -0.199 0.000 1.076 5 S HN -0.012 7.365 8.310 -1.555 0.000 0.471 6 R N -0.683 119.688 120.500 -0.216 0.000 2.944 6 R HA 0.059 4.358 4.340 -0.068 0.000 0.086 6 R C 0.298 176.673 176.300 0.125 0.000 0.817 6 R CA 1.328 57.376 56.100 -0.087 0.000 2.369 6 R CB 1.088 31.313 30.300 -0.126 0.000 1.534 6 R HN 0.017 8.096 8.270 -0.153 0.099 0.491 7 Y N -1.545 118.751 120.300 -0.008 0.000 2.174 7 Y HA -0.073 4.485 4.550 0.013 0.000 0.273 7 Y C 2.661 178.600 175.900 0.064 0.000 1.087 7 Y CA 0.726 58.845 58.100 0.031 0.000 1.078 7 Y CB -0.224 38.267 38.460 0.052 0.000 1.010 7 Y HN 0.160 8.245 8.280 -0.145 0.107 0.478 8 I N -4.766 115.981 120.570 0.296 0.000 2.286 8 I HA 0.113 4.596 4.170 0.223 -0.179 0.248 8 I C -1.026 175.224 176.117 0.222 0.000 1.115 8 I CA 3.521 64.975 61.300 0.257 0.000 1.392 8 I CB -1.954 36.221 38.000 0.292 0.000 1.065 8 I HN -0.283 8.117 8.210 0.317 0.000 0.418 9 P HA -0.123 4.519 4.420 0.370 0.000 0.237 9 P C 0.355 177.751 177.300 0.161 0.000 1.178 9 P CA 0.456 63.658 63.100 0.170 0.000 0.766 9 P CB -0.480 31.124 31.700 -0.160 0.000 0.876 10 E N 0.805 121.065 120.200 0.101 0.000 2.222 10 E HA -0.095 4.280 4.350 0.043 0.000 0.312 10 E C -0.262 176.356 176.600 0.030 0.000 1.263 10 E CA -1.156 55.278 56.400 0.057 0.000 1.356 10 E CB -1.862 27.874 29.700 0.059 0.000 1.180 10 E HN -0.464 7.900 8.360 0.116 0.066 0.494 11 G N 4.910 113.704 108.800 -0.009 0.000 2.395 11 G HA2 -0.419 3.446 3.960 -0.158 0.000 0.292 11 G HA3 -0.419 3.499 3.960 -0.070 0.000 0.292 11 G C 0.216 175.095 174.900 -0.034 0.000 0.953 11 G CA 0.884 45.941 45.100 -0.071 0.000 1.207 11 G HN 0.760 8.977 8.290 0.001 0.073 0.503 12 M N -3.012 116.586 119.600 -0.003 0.000 2.814 12 M HA -0.702 3.803 4.480 0.041 0.000 0.150 12 M C -0.398 175.916 176.300 0.024 0.000 0.693 12 M CA 3.494 58.802 55.300 0.015 0.000 0.575 12 M CB -1.695 30.899 32.600 -0.010 0.000 2.110 12 M HN 0.067 8.369 8.290 0.019 0.000 0.260 13 Q N -0.375 119.431 119.800 0.010 0.000 2.082 13 Q HA -0.341 4.001 4.340 0.003 0.000 0.211 13 Q C 2.514 178.523 176.000 0.015 0.000 1.002 13 Q CA 3.045 58.852 55.803 0.007 0.000 0.868 13 Q CB 0.145 28.882 28.738 -0.002 0.000 0.931 13 Q HN 0.108 8.277 8.270 -0.002 0.100 0.414 14 C N -0.674 118.644 119.300 0.029 0.000 2.389 14 C HA -0.120 4.341 4.460 0.002 0.000 0.416 14 C C -1.324 173.711 174.990 0.075 0.000 1.304 14 C CA -0.031 59.008 59.018 0.035 0.000 1.675 14 C CB -2.003 25.766 27.740 0.048 0.000 1.989 14 C HN -0.355 7.895 8.230 0.033 0.000 0.591 15 S N -0.203 115.535 115.700 0.063 0.000 2.928 15 S HA 0.018 4.540 4.470 0.087 0.000 0.297 15 S C -1.945 172.687 174.600 0.053 0.000 1.251 15 S CA 0.090 58.338 58.200 0.080 0.000 1.189 15 S CB 0.745 64.013 63.200 0.114 0.000 1.392 15 S HN -0.058 8.171 8.310 0.040 0.105 0.485 16 C N -2.731 116.602 119.300 0.056 0.000 4.905 16 C HA 0.378 4.857 4.460 0.032 0.000 0.494 16 C C 0.557 175.572 174.990 0.043 0.000 1.056 16 C CA -0.301 58.740 59.018 0.039 0.000 2.487 16 C CB 2.111 29.869 27.740 0.030 0.000 3.224 16 C HN 0.023 8.297 8.230 0.072 0.000 0.410 17 G N 0.736 109.568 108.800 0.053 0.000 2.608 17 G HA2 0.201 4.185 3.960 0.040 0.000 0.210 17 G HA3 0.201 4.187 3.960 0.044 0.000 0.210 17 G C -1.088 173.858 174.900 0.077 0.000 1.139 17 G CA -0.318 44.812 45.100 0.051 0.000 0.812 17 G HN -0.124 8.202 8.290 0.059 0.000 0.529 18 I N -0.883 119.753 120.570 0.109 0.000 8.033 18 I HA -0.560 3.724 4.170 0.191 0.000 0.126 18 I C -0.997 175.203 176.117 0.139 0.000 1.834 18 I CA -0.015 61.385 61.300 0.168 0.000 2.071 18 I CB -2.021 36.116 38.000 0.229 0.000 3.728 18 I HN -0.170 8.103 8.210 0.105 0.000 0.180 19 D N 5.361 125.832 120.400 0.118 0.000 2.221 19 D HA -0.412 4.213 4.640 -0.025 0.000 0.204 19 D C 0.538 176.855 176.300 0.029 0.000 0.982 19 D CA 2.662 56.684 54.000 0.037 0.000 0.857 19 D CB 0.382 41.201 40.800 0.032 0.000 0.934 19 D HN 0.640 9.092 8.370 0.138 0.000 0.475 20 Y N -1.624 118.709 120.300 0.054 0.000 2.337 20 Y HA -0.336 4.260 4.550 0.076 0.000 0.247 20 Y C 1.443 177.311 175.900 -0.054 0.000 1.036 20 Y CA 3.545 61.658 58.100 0.022 0.000 1.041 20 Y CB 0.157 38.626 38.460 0.015 0.000 1.021 20 Y HN -0.657 7.803 8.280 0.345 0.027 0.473 21 Y N -2.902 117.541 120.300 0.239 0.000 2.040 21 Y HA -0.521 4.179 4.550 0.140 -0.066 0.275 21 Y C 2.710 178.635 175.900 0.041 0.000 1.171 21 Y CA 3.945 62.117 58.100 0.121 0.000 1.123 21 Y CB -0.449 38.059 38.460 0.080 0.000 0.963 21 Y HN 0.289 8.762 8.280 0.321 0.000 0.493 22 T N -0.897 113.750 114.554 0.155 0.000 2.674 22 T HA -0.210 4.194 4.350 0.091 0.000 0.265 22 T C -0.125 174.543 174.700 -0.053 0.000 1.039 22 T CA 3.775 65.910 62.100 0.059 0.000 1.150 22 T CB -1.765 67.133 68.868 0.050 0.000 0.864 22 T HN -0.466 7.893 8.240 0.198 0.000 0.427 23 P HA -0.086 4.172 4.420 -0.272 0.000 0.213 23 P C -1.117 175.954 177.300 -0.381 0.000 1.170 23 P CA 1.576 64.414 63.100 -0.437 0.000 0.898 23 P CB 0.531 31.703 31.700 -0.878 0.000 0.787 24 H N -8.024 111.029 119.070 -0.029 0.000 3.726 24 H HA 0.228 4.727 4.556 -0.095 0.000 0.461 24 H C -2.106 173.175 175.328 -0.079 0.000 1.716 24 H CA -1.140 54.858 56.048 -0.084 0.000 1.671 24 H CB -1.700 27.993 29.762 -0.115 0.000 2.489 24 H HN 0.064 8.142 8.280 -0.337 0.000 0.539 25 E N 2.755 122.940 120.200 -0.024 0.000 2.228 25 E HA 0.045 4.459 4.350 0.107 0.000 0.197 25 E C 0.020 176.519 176.600 -0.169 0.000 0.909 25 E CA 0.470 56.781 56.400 -0.148 0.000 0.911 25 E CB 1.225 30.428 29.700 -0.828 0.000 0.887 25 E HN -0.218 8.110 8.360 -0.053 0.000 0.481 26 E N -2.106 118.011 120.200 -0.139 0.000 2.528 26 E HA -0.067 4.429 4.350 0.244 0.000 0.237 26 E C -0.843 175.386 176.600 -0.618 0.000 1.408 26 E CA 1.002 57.361 56.400 -0.068 0.000 1.571 26 E CB -1.274 28.503 29.700 0.128 0.000 1.395 26 E HN 0.141 8.448 8.360 -0.089 0.000 0.438 27 T N -2.003 111.797 114.554 -1.256 0.000 5.348 27 T HA -0.028 2.960 4.350 -2.269 0.000 0.212 27 T C -1.706 172.512 174.700 -0.802 0.000 0.882 27 T CA 0.736 62.044 62.100 -1.320 0.000 0.602 27 T CB -0.049 68.512 68.868 -0.513 0.000 0.562 27 T HN -0.007 7.521 8.240 -0.965 0.133 0.265 28 N N -0.243 118.036 118.700 -0.702 0.000 2.473 28 N HA -0.033 4.650 4.740 -0.095 0.000 0.319 28 N C -1.871 173.797 175.510 0.263 0.000 0.632 28 N CA 1.776 54.771 53.050 -0.091 0.000 0.968 28 N CB 1.143 39.598 38.487 -0.054 0.000 2.133 28 N HN -0.175 7.417 8.380 -1.313 0.000 1.457 29 N N 0.107 119.045 118.700 0.396 0.000 2.297 29 N HA -0.136 4.778 4.740 0.290 0.000 0.204 29 N C 1.685 177.374 175.510 0.297 0.000 1.036 29 N CA 1.794 55.044 53.050 0.334 0.000 0.991 29 N CB 0.664 39.241 38.487 0.151 0.000 1.198 29 N HN 0.028 8.482 8.380 0.301 0.107 0.515 30 E N -0.259 120.059 120.200 0.197 0.000 2.007 30 E HA -0.167 4.174 4.350 -0.014 0.000 0.194 30 E C 0.093 176.534 176.600 -0.264 0.000 0.999 30 E CA 2.706 59.063 56.400 -0.071 0.000 0.811 30 E CB -0.338 29.316 29.700 -0.078 0.000 0.762 30 E HN 0.340 8.890 8.360 0.317 0.000 0.450 31 S N -1.577 113.658 115.700 -0.774 0.000 2.558 31 S HA 0.117 4.395 4.470 -0.320 0.000 0.238 31 S C -1.308 172.870 174.600 -0.704 0.000 1.183 31 S CA -0.475 57.339 58.200 -0.643 0.000 1.185 31 S CB -0.570 62.307 63.200 -0.538 0.000 1.003 31 S HN -0.345 7.115 8.310 -1.417 0.000 0.478 32 F N -2.187 117.769 119.950 0.011 0.000 2.729 32 F HA 0.091 4.621 4.527 0.004 0.000 0.405 32 F C -1.344 174.457 175.800 0.001 0.000 1.349 32 F CA -1.475 56.529 58.000 0.006 0.000 1.098 32 F CB -1.671 37.333 39.000 0.008 0.000 2.254 32 F HN -0.607 7.650 8.300 -0.073 0.000 0.512 33 V N 0.314 120.343 119.914 0.193 0.000 3.801 33 V HA -0.421 3.743 4.120 0.074 0.000 0.541 33 V C 0.595 176.708 176.094 0.031 0.000 0.682 33 V CA 0.831 63.189 62.300 0.097 0.000 2.105 33 V CB 0.115 31.999 31.823 0.101 0.000 2.499 33 V HN -0.014 8.267 8.190 0.150 0.000 0.520 34 I N 0.000 120.569 120.570 -0.001 0.000 2.984 34 I HA 0.000 4.158 4.170 -0.021 0.000 0.288 34 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 34 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 34 I HN 0.000 8.215 8.210 0.009 0.000 0.494