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 2jyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRHSFRRPFH ECALCYSITD PGERQRCIDM YCSYTN 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 T HA 0.000 4.195 4.350 -0.258 0.000 0.228 1 T C 0.000 174.609 174.700 -0.152 0.000 1.109 1 T CA 0.000 62.016 62.100 -0.139 0.000 1.349 1 T CB 0.000 69.006 68.868 0.229 0.000 0.612 2 R N -0.469 119.799 120.500 -0.386 0.000 2.284 2 R HA 0.151 4.472 4.340 -0.031 0.000 0.204 2 R C -0.695 175.597 176.300 -0.014 0.000 0.736 2 R CA 0.356 56.417 56.100 -0.066 0.000 1.059 2 R CB 0.473 30.827 30.300 0.090 0.000 1.581 2 R HN -0.077 7.494 8.270 -1.164 0.000 0.450 3 H N -3.273 115.874 119.070 0.129 0.000 2.545 3 H HA 0.420 5.025 4.556 0.081 0.000 0.283 3 H C -0.539 174.846 175.328 0.095 0.000 0.997 3 H CA 0.188 56.307 56.048 0.118 0.000 1.269 3 H CB 0.882 30.741 29.762 0.161 0.000 1.451 3 H HN -0.259 7.291 8.280 -1.216 0.000 0.508 4 S N -3.150 112.516 115.700 -0.058 0.000 4.636 4 S HA -0.037 4.320 4.470 -0.188 0.000 0.044 4 S C -1.612 172.765 174.600 -0.371 0.000 0.860 4 S CA 0.471 58.594 58.200 -0.128 0.000 0.895 4 S CB 0.109 63.266 63.200 -0.072 0.000 0.432 4 S HN -0.193 7.790 8.310 -0.545 0.000 0.796 5 F N -1.427 118.420 119.950 -0.171 0.000 2.747 5 F HA 0.142 4.698 4.527 0.048 0.000 0.305 5 F C 0.076 175.814 175.800 -0.103 0.000 1.065 5 F CA 1.410 59.419 58.000 0.014 0.000 1.230 5 F CB 1.929 41.062 39.000 0.222 0.000 1.027 5 F HN -0.240 7.917 8.300 -0.238 0.000 0.607 6 R N -1.184 119.278 120.500 -0.062 0.000 2.395 6 R HA -0.234 4.225 4.340 0.198 0.000 0.202 6 R C -0.159 175.788 176.300 -0.587 0.000 1.088 6 R CA 0.995 57.015 56.100 -0.133 0.000 1.090 6 R CB -1.733 28.551 30.300 -0.027 0.000 0.876 6 R HN 0.298 8.462 8.270 -0.175 0.000 0.477 7 R N -1.998 118.084 120.500 -0.696 0.000 4.142 7 R HA 0.375 4.421 4.340 -0.557 -0.040 0.135 7 R C -1.240 174.758 176.300 -0.502 0.000 0.823 7 R CA 1.568 57.330 56.100 -0.564 0.000 0.963 7 R CB -0.931 29.167 30.300 -0.337 0.000 1.474 7 R HN -0.147 7.707 8.270 -0.549 0.088 0.460 8 P HA -0.275 4.022 4.420 -0.204 0.000 0.225 8 P C 0.361 177.620 177.300 -0.068 0.000 1.154 8 P CA 3.112 66.068 63.100 -0.240 0.000 0.885 8 P CB -0.463 31.024 31.700 -0.356 0.000 0.785 9 F N -6.730 113.223 119.950 0.005 0.000 2.437 9 F HA 0.129 4.672 4.527 0.026 0.000 0.288 9 F C 1.464 177.296 175.800 0.054 0.000 1.085 9 F CA 0.958 58.978 58.000 0.034 0.000 1.430 9 F CB -0.072 38.955 39.000 0.045 0.000 1.120 9 F HN -0.679 7.419 8.300 -0.296 0.024 0.556 10 H N 0.350 118.684 119.070 -1.227 0.000 2.535 10 H HA 0.005 4.447 4.556 -0.190 0.000 0.273 10 H C -0.331 174.744 175.328 -0.422 0.000 0.983 10 H CA 0.846 56.381 56.048 -0.855 0.000 1.238 10 H CB 0.447 29.338 29.762 -1.451 0.000 1.412 10 H HN -0.427 6.702 8.280 -1.887 0.019 0.562 11 E N -3.184 116.870 120.200 -0.243 0.000 2.499 11 E HA -0.475 3.756 4.350 -0.198 0.000 0.247 11 E C -0.278 176.174 176.600 -0.247 0.000 1.257 11 E CA 1.187 57.459 56.400 -0.214 0.000 0.717 11 E CB -2.268 27.314 29.700 -0.198 0.000 1.264 11 E HN 0.769 8.766 8.360 -0.290 0.189 0.407 12 C N -3.325 115.773 119.300 -0.337 0.000 2.524 12 C HA 0.145 4.464 4.460 -0.259 -0.014 0.301 12 C C 0.026 174.931 174.990 -0.142 0.000 1.296 12 C CA -2.217 56.581 59.018 -0.366 0.000 1.683 12 C CB -0.853 26.297 27.740 -0.983 0.000 1.764 12 C HN 0.017 7.948 8.230 -0.379 0.072 0.597 13 A N 0.918 123.654 122.820 -0.140 0.000 1.997 13 A HA 0.040 4.501 4.320 -0.059 -0.176 0.214 13 A C -0.076 177.477 177.584 -0.053 0.000 1.458 13 A CA 1.291 53.275 52.037 -0.089 0.000 0.692 13 A CB -0.201 18.729 19.000 -0.116 0.000 1.145 13 A HN -0.347 7.583 8.150 -0.175 0.115 0.515 14 L N -6.348 114.836 121.223 -0.064 0.000 2.661 14 L HA -0.136 4.181 4.340 -0.038 0.000 0.236 14 L C 0.941 177.807 176.870 -0.007 0.000 1.176 14 L CA 2.612 57.427 54.840 -0.041 0.000 0.836 14 L CB -0.989 41.040 42.059 -0.050 0.000 0.960 14 L HN -0.025 8.152 8.230 -0.089 0.000 0.455 15 C N -4.165 115.146 119.300 0.018 0.000 2.605 15 C HA 0.093 4.645 4.460 0.154 0.000 0.364 15 C C -0.620 174.503 174.990 0.222 0.000 1.656 15 C CA 0.720 59.828 59.018 0.150 0.000 2.400 15 C CB 1.281 29.111 27.740 0.149 0.000 2.132 15 C HN -0.415 7.669 8.230 -0.020 0.134 0.668 16 Y N -0.337 119.937 120.300 -0.044 0.000 2.632 16 Y HA -0.079 4.540 4.550 -0.024 -0.084 0.336 16 Y C -1.328 174.522 175.900 -0.083 0.000 1.237 16 Y CA 1.247 59.306 58.100 -0.068 0.000 1.595 16 Y CB -1.586 36.783 38.460 -0.153 0.000 1.508 16 Y HN -0.035 8.111 8.280 0.118 0.205 0.480 17 S N 3.542 119.175 115.700 -0.111 0.000 2.140 17 S HA -0.027 4.359 4.470 -0.139 0.000 0.164 17 S C -0.894 173.641 174.600 -0.109 0.000 0.730 17 S CA 1.811 59.945 58.200 -0.110 0.000 1.748 17 S CB 1.023 64.187 63.200 -0.060 0.000 1.134 17 S HN 0.304 8.588 8.310 -0.138 -0.057 0.485 18 I N -6.596 113.917 120.570 -0.095 0.000 4.916 18 I HA 0.553 4.795 4.170 -0.092 -0.127 0.335 18 I C -0.241 175.816 176.117 -0.100 0.000 1.274 18 I CA 0.822 62.072 61.300 -0.083 0.000 1.365 18 I CB 2.929 40.900 38.000 -0.048 0.000 1.395 18 I HN -0.377 7.789 8.210 -0.074 0.000 0.485 19 T N 2.505 116.996 114.554 -0.104 0.000 2.990 19 T HA 0.099 4.526 4.350 -0.177 -0.184 0.249 19 T C 0.880 175.403 174.700 -0.294 0.000 1.039 19 T CA 3.504 65.501 62.100 -0.171 0.000 1.036 19 T CB 0.950 69.733 68.868 -0.142 0.000 0.994 19 T HN 0.326 8.427 8.240 -0.073 0.096 0.489 20 D N 3.260 123.436 120.400 -0.373 0.000 2.242 20 D HA -0.270 3.291 4.640 -1.798 0.000 0.190 20 D C -0.513 175.412 176.300 -0.624 0.000 1.012 20 D CA 3.943 57.430 54.000 -0.856 0.000 0.875 20 D CB -1.331 39.114 40.800 -0.592 0.000 0.922 20 D HN -0.107 8.235 8.370 -0.223 -0.106 0.448 21 P HA 0.070 4.354 4.420 -0.226 0.000 0.224 21 P C -0.613 176.576 177.300 -0.184 0.000 1.159 21 P CA 0.877 63.840 63.100 -0.228 0.000 0.824 21 P CB 0.950 32.552 31.700 -0.163 0.000 0.833 22 G N -3.820 104.865 108.800 -0.192 0.000 3.732 22 G HA2 -0.136 3.715 3.960 -0.199 0.000 0.220 22 G HA3 -0.136 3.747 3.960 -0.127 0.000 0.220 22 G C -0.905 173.910 174.900 -0.143 0.000 0.903 22 G CA 0.036 45.037 45.100 -0.165 0.000 0.896 22 G HN -0.108 7.979 8.290 -0.207 0.079 0.685 23 E N 0.878 121.001 120.200 -0.129 0.000 3.638 23 E HA 0.017 4.320 4.350 -0.078 0.000 0.289 23 E C -0.118 176.428 176.600 -0.089 0.000 1.464 23 E CA -1.153 55.192 56.400 -0.092 0.000 1.396 23 E CB 0.356 30.011 29.700 -0.074 0.000 1.303 23 E HN -0.819 7.456 8.360 -0.141 0.000 0.785 24 R N -4.161 116.309 120.500 -0.050 0.000 3.961 24 R HA -0.439 3.897 4.340 -0.008 0.000 0.457 24 R C -0.801 175.492 176.300 -0.012 0.000 0.854 24 R CA 2.243 58.332 56.100 -0.019 0.000 1.601 24 R CB -0.416 29.886 30.300 0.003 0.000 2.259 24 R HN 0.452 8.696 8.270 -0.044 0.000 0.486 25 Q N -5.956 113.818 119.800 -0.044 0.000 2.480 25 Q HA -0.356 3.953 4.340 -0.051 0.000 0.265 25 Q C -1.053 174.943 176.000 -0.006 0.000 1.072 25 Q CA 1.029 56.813 55.803 -0.031 0.000 1.018 25 Q CB -1.958 26.775 28.738 -0.009 0.000 1.433 25 Q HN 0.077 8.109 8.270 -0.069 0.197 0.513 26 R N -8.020 112.456 120.500 -0.040 0.000 2.022 26 R HA -0.395 3.845 4.340 -0.167 0.000 0.372 26 R C 0.369 176.875 176.300 0.344 0.000 1.161 26 R CA -0.862 55.294 56.100 0.093 0.000 0.928 26 R CB -3.686 26.659 30.300 0.075 0.000 2.817 26 R HN -0.486 7.686 8.270 -0.106 0.034 0.489 27 C N 5.557 125.115 119.300 0.430 0.000 1.759 27 C HA -0.381 4.136 4.460 0.095 0.000 0.501 27 C C 0.908 175.953 174.990 0.093 0.000 1.269 27 C CA 2.919 62.031 59.018 0.157 0.000 1.756 27 C CB -1.045 26.691 27.740 -0.007 0.000 3.154 27 C HN 0.560 9.151 8.230 0.603 0.000 0.602 28 I N -0.378 120.253 120.570 0.102 0.000 6.133 28 I HA -0.518 3.698 4.170 0.078 0.000 0.126 28 I C -1.488 174.707 176.117 0.130 0.000 1.819 28 I CA 1.416 62.768 61.300 0.086 0.000 2.061 28 I CB -1.834 36.196 38.000 0.050 0.000 3.437 28 I HN 0.615 8.878 8.210 0.101 0.007 0.177 29 D N -5.484 115.049 120.400 0.223 0.000 3.059 29 D HA -0.441 4.404 4.640 0.341 0.000 0.208 29 D C 0.232 176.746 176.300 0.356 0.000 1.079 29 D CA 1.709 55.889 54.000 0.300 0.000 0.986 29 D CB -1.392 39.519 40.800 0.184 0.000 1.090 29 D HN 0.894 9.198 8.370 0.255 0.219 0.428 30 M N 0.787 120.412 119.600 0.042 0.000 3.537 30 M HA -0.367 3.968 4.480 -0.242 0.000 0.162 30 M C -1.530 174.014 176.300 -1.260 0.000 1.601 30 M CA 1.597 56.531 55.300 -0.612 0.000 1.660 30 M CB -2.076 29.990 32.600 -0.891 0.000 1.485 30 M HN -0.037 8.107 8.290 0.116 0.216 0.450 31 Y N -6.353 114.009 120.300 0.103 0.000 2.841 31 Y HA 0.148 4.763 4.550 0.107 0.000 0.316 31 Y C -0.987 174.972 175.900 0.098 0.000 0.914 31 Y CA -0.370 57.785 58.100 0.092 0.000 1.052 31 Y CB 0.364 38.864 38.460 0.067 0.000 1.439 31 Y HN 0.718 9.153 8.280 0.289 0.018 0.574 32 C N -2.559 116.938 119.300 0.328 0.000 2.683 32 C HA 0.159 4.721 4.460 0.169 0.000 0.491 32 C C 0.534 175.628 174.990 0.173 0.000 1.342 32 C CA 0.194 59.338 59.018 0.210 0.000 2.476 32 C CB 2.815 30.670 27.740 0.191 0.000 3.150 32 C HN 0.609 8.844 8.230 0.386 0.227 0.551 33 S N -0.180 115.646 115.700 0.211 0.000 2.489 33 S HA -0.185 4.375 4.470 0.151 0.000 0.228 33 S C 0.328 175.112 174.600 0.307 0.000 0.995 33 S CA 2.447 60.778 58.200 0.219 0.000 0.934 33 S CB 0.674 64.013 63.200 0.231 0.000 0.771 33 S HN 0.459 8.754 8.310 0.249 0.165 0.522 34 Y N -2.472 117.817 120.300 -0.019 0.000 2.527 34 Y HA 0.204 4.739 4.550 -0.025 0.000 0.247 34 Y C -0.193 175.704 175.900 -0.004 0.000 1.138 34 Y CA -0.832 57.247 58.100 -0.034 0.000 1.228 34 Y CB 1.526 39.931 38.460 -0.091 0.000 1.252 34 Y HN -0.760 7.814 8.280 0.278 -0.126 0.531 35 T N -0.286 114.353 114.554 0.141 0.000 3.942 35 T HA -0.347 4.070 4.350 0.113 0.000 0.461 35 T C -0.679 174.043 174.700 0.037 0.000 1.055 35 T CA 1.634 63.792 62.100 0.097 0.000 1.139 35 T CB 0.545 69.471 68.868 0.097 0.000 1.311 35 T HN -0.097 8.122 8.240 0.169 0.123 0.479 36 N N 0.000 118.717 118.700 0.028 0.000 1.763 36 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 36 N CA 0.000 53.051 53.050 0.002 0.000 0.885 36 N CB 0.000 38.489 38.487 0.003 0.000 1.341 36 N HN 0.000 8.405 8.380 0.041 0.000 0.667