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 2j9u_1_B DATA FIRST_RESID 115 DATA SEQUENCE VSTWVCPICM VSNETQGEFT KDTLPTPICI NCGVPADYEL TKSSINC 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 176.159 176.094 0.108 0.000 1.182 115 V CA 0.000 62.344 62.300 0.074 0.000 1.235 115 V CB 0.000 31.855 31.823 0.054 0.000 1.184 116 S N 2.604 118.398 115.700 0.156 0.000 2.449 116 S HA 0.781 5.252 4.470 0.002 0.000 0.310 116 S C 0.073 174.848 174.600 0.292 0.000 1.096 116 S CA -0.460 57.886 58.200 0.243 0.000 1.095 116 S CB 1.819 65.216 63.200 0.329 0.000 1.007 116 S HN 1.024 nan 8.310 nan 0.000 0.474 117 T N 1.135 115.839 114.554 0.250 0.000 2.929 117 T HA 0.812 5.163 4.350 0.002 0.000 0.284 117 T C -0.709 174.199 174.700 0.347 0.000 1.014 117 T CA -0.800 61.406 62.100 0.177 0.000 1.051 117 T CB 0.988 69.894 68.868 0.064 0.000 1.028 117 T HN 0.783 nan 8.240 nan 0.000 0.485 118 W N 0.222 121.580 121.300 0.095 0.000 3.059 118 W HA 0.603 5.263 4.660 0.001 0.000 0.329 118 W C -2.266 174.297 176.519 0.074 0.000 1.246 118 W CA -1.336 56.078 57.345 0.115 0.000 1.190 118 W CB 0.796 30.400 29.460 0.239 0.000 1.423 118 W HN 0.712 nan 8.180 nan 0.000 0.571 119 V N 2.587 122.680 119.914 0.298 0.000 2.417 119 V HA 0.465 4.586 4.120 0.002 0.000 0.291 119 V C 0.055 176.331 176.094 0.304 0.000 1.024 119 V CA -0.510 61.869 62.300 0.131 0.000 0.861 119 V CB 0.902 32.763 31.823 0.063 0.000 0.985 119 V HN 0.843 nan 8.190 nan 0.000 0.436 120 C N 10.276 129.692 119.300 0.194 0.000 2.638 120 C HA 0.359 4.820 4.460 0.002 0.000 0.410 120 C C -0.407 174.702 174.990 0.198 0.000 1.404 120 C CA -0.501 58.712 59.018 0.325 0.000 1.651 120 C CB 0.401 28.251 27.740 0.185 0.000 2.495 120 C HN 0.901 nan 8.230 nan 0.000 0.606 121 P HA -0.062 nan 4.420 nan 0.000 0.233 121 P C 1.392 178.741 177.300 0.080 0.000 1.167 121 P CA 1.178 64.342 63.100 0.106 0.000 0.770 121 P CB 0.011 31.760 31.700 0.082 0.000 0.837 122 I N 0.403 121.029 120.570 0.094 0.000 2.270 122 I HA -0.083 4.088 4.170 0.002 0.000 0.239 122 I C 2.561 178.709 176.117 0.051 0.000 1.080 122 I CA 1.434 62.774 61.300 0.067 0.000 1.383 122 I CB -1.574 36.469 38.000 0.072 0.000 1.097 122 I HN 0.156 nan 8.210 nan 0.000 0.420 123 C N -1.412 117.921 119.300 0.054 0.000 3.230 123 C HA 0.443 4.904 4.460 0.002 0.000 0.300 123 C C 1.452 176.454 174.990 0.020 0.000 1.292 123 C CA -0.240 58.796 59.018 0.031 0.000 1.707 123 C CB 0.323 28.078 27.740 0.024 0.000 2.181 123 C HN 0.541 nan 8.230 nan 0.000 0.655 124 M N 0.250 119.868 119.600 0.030 0.000 2.976 124 M HA -0.122 4.359 4.480 0.002 0.000 0.206 124 M C 0.043 176.335 176.300 -0.014 0.000 0.591 124 M CA 1.010 56.320 55.300 0.017 0.000 0.777 124 M CB -2.086 30.521 32.600 0.011 0.000 2.782 124 M HN 0.829 nan 8.290 nan 0.000 0.331 125 V N -0.781 119.111 119.914 -0.037 0.000 2.649 125 V HA 0.684 4.804 4.120 0.002 0.000 0.292 125 V C 0.815 176.813 176.094 -0.159 0.000 1.055 125 V CA -0.282 61.968 62.300 -0.083 0.000 1.023 125 V CB 1.819 33.592 31.823 -0.084 0.000 0.992 125 V HN 0.270 nan 8.190 nan 0.000 0.480 126 S N 5.255 120.854 115.700 -0.167 0.000 2.531 126 S HA 0.339 4.810 4.470 0.002 0.000 0.279 126 S C 0.011 174.375 174.600 -0.393 0.000 1.305 126 S CA -0.325 57.730 58.200 -0.242 0.000 1.058 126 S CB -0.364 62.743 63.200 -0.154 0.000 0.899 126 S HN 0.941 nan 8.310 nan 0.000 0.493 127 N N 2.126 120.398 118.700 -0.713 0.000 2.362 127 N HA 0.352 5.093 4.740 0.002 0.000 0.299 127 N C -1.042 174.071 175.510 -0.662 0.000 1.170 127 N CA -0.579 51.948 53.050 -0.871 0.000 0.825 127 N CB 1.720 39.192 38.487 -1.692 0.000 1.299 127 N HN 0.578 nan 8.380 nan 0.000 0.502 128 E N 0.887 120.883 120.200 -0.340 0.000 2.241 128 E HA 0.295 4.646 4.350 0.002 0.000 0.263 128 E C -1.035 175.583 176.600 0.030 0.000 0.882 128 E CA -0.550 55.789 56.400 -0.102 0.000 0.769 128 E CB 1.903 31.562 29.700 -0.069 0.000 1.185 128 E HN 0.610 nan 8.360 nan 0.000 0.415 129 T N 0.266 114.913 114.554 0.156 0.000 2.893 129 T HA 0.361 4.712 4.350 0.002 0.000 0.291 129 T C -0.172 174.583 174.700 0.091 0.000 1.028 129 T CA -1.002 61.179 62.100 0.135 0.000 0.995 129 T CB 1.930 70.901 68.868 0.172 0.000 1.051 129 T HN 0.222 nan 8.240 nan 0.000 0.470 130 Q N 0.975 120.806 119.800 0.051 0.000 2.337 130 Q HA 0.505 4.846 4.340 0.002 0.000 0.270 130 Q C 0.927 176.952 176.000 0.042 0.000 1.002 130 Q CA 1.978 57.805 55.803 0.040 0.000 0.888 130 Q CB -0.211 28.542 28.738 0.023 0.000 1.222 130 Q HN 1.457 nan 8.270 nan 0.000 0.400 131 G N 2.929 111.759 108.800 0.051 0.000 2.741 131 G HA2 -0.229 3.732 3.960 0.002 0.000 0.222 131 G HA3 -0.229 3.732 3.960 0.002 0.000 0.222 131 G C -1.064 173.888 174.900 0.087 0.000 1.364 131 G CA -0.367 44.766 45.100 0.054 0.000 0.866 131 G HN 0.635 nan 8.290 nan 0.000 0.555 132 E N -0.904 119.350 120.200 0.090 0.000 2.374 132 E HA 0.601 4.952 4.350 0.002 0.000 0.260 132 E C -0.223 176.506 176.600 0.216 0.000 1.101 132 E CA -0.224 56.255 56.400 0.133 0.000 0.907 132 E CB 0.678 30.434 29.700 0.093 0.000 1.014 132 E HN 0.560 nan 8.360 nan 0.000 0.427 133 F N 2.340 122.310 119.950 0.034 0.000 2.532 133 F HA 0.365 4.893 4.527 0.001 0.000 0.365 133 F C -0.756 175.079 175.800 0.057 0.000 1.112 133 F CA -0.869 57.139 58.000 0.014 0.000 1.082 133 F CB 0.276 39.268 39.000 -0.014 0.000 1.319 133 F HN 0.441 nan 8.300 nan 0.000 0.457 134 T N 2.088 116.711 114.554 0.114 0.000 2.910 134 T HA 0.354 4.705 4.350 0.002 0.000 0.287 134 T C 0.955 175.257 174.700 -0.663 0.000 1.050 134 T CA -0.808 61.168 62.100 -0.206 0.000 1.011 134 T CB 1.722 70.519 68.868 -0.118 0.000 1.195 134 T HN 0.397 nan 8.240 nan 0.000 0.540 135 K N 0.381 120.097 120.400 -1.141 0.000 2.360 135 K HA -0.102 4.219 4.320 0.002 0.000 0.201 135 K C 0.350 176.676 176.600 -0.458 0.000 1.046 135 K CA 1.243 56.847 56.287 -1.138 0.000 0.940 135 K CB -0.517 31.505 32.500 -0.797 0.000 0.748 135 K HN 0.564 nan 8.250 nan 0.000 0.465 136 D N 1.304 121.532 120.400 -0.288 0.000 2.354 136 D HA -0.042 4.599 4.640 0.002 0.000 0.209 136 D C 0.389 176.643 176.300 -0.077 0.000 1.015 136 D CA 0.468 54.382 54.000 -0.143 0.000 0.867 136 D CB 0.149 40.889 40.800 -0.101 0.000 0.933 136 D HN 0.320 nan 8.370 nan 0.000 0.520 137 T N 0.393 114.919 114.554 -0.047 0.000 2.870 137 T HA 0.347 4.698 4.350 0.002 0.000 0.300 137 T C -0.382 174.328 174.700 0.016 0.000 0.989 137 T CA -0.335 61.779 62.100 0.022 0.000 1.139 137 T CB 0.496 69.423 68.868 0.098 0.000 0.920 137 T HN -0.077 nan 8.240 nan 0.000 0.537 138 L N 6.557 127.777 121.223 -0.005 0.000 2.543 138 L HA 0.604 4.945 4.340 0.002 0.000 0.265 138 L C -2.251 174.609 176.870 -0.017 0.000 0.945 138 L CA -1.148 53.686 54.840 -0.011 0.000 0.869 138 L CB 1.789 43.840 42.059 -0.013 0.000 1.294 138 L HN 0.722 nan 8.230 nan 0.000 0.405 139 P HA 0.383 nan 4.420 nan 0.000 0.274 139 P C -0.702 176.567 177.300 -0.051 0.000 1.237 139 P CA -0.383 62.702 63.100 -0.025 0.000 0.793 139 P CB 0.611 32.297 31.700 -0.024 0.000 0.977 140 T N -1.108 113.418 114.554 -0.047 0.000 2.898 140 T HA 0.284 4.635 4.350 0.002 0.000 0.301 140 T C -2.034 172.521 174.700 -0.241 0.000 1.049 140 T CA -1.275 60.748 62.100 -0.128 0.000 1.095 140 T CB -0.359 68.505 68.868 -0.005 0.000 0.976 140 T HN 0.336 nan 8.240 nan 0.000 0.539 141 P HA 0.308 nan 4.420 nan 0.000 0.269 141 P C -0.606 176.619 177.300 -0.124 0.000 1.215 141 P CA -0.353 62.559 63.100 -0.314 0.000 0.780 141 P CB 0.466 31.898 31.700 -0.446 0.000 0.898 142 I N 1.411 122.022 120.570 0.069 0.000 2.412 142 I HA 0.176 4.347 4.170 0.002 0.000 0.296 142 I C 0.936 177.224 176.117 0.286 0.000 0.987 142 I CA -0.936 60.447 61.300 0.139 0.000 1.180 142 I CB 1.471 39.512 38.000 0.069 0.000 1.340 142 I HN 0.387 nan 8.210 nan 0.000 0.455 143 C N 6.528 126.030 119.300 0.338 0.000 2.634 143 C HA 0.078 4.539 4.460 0.002 0.000 0.418 143 C C 1.922 176.955 174.990 0.071 0.000 1.373 143 C CA -0.126 59.024 59.018 0.219 0.000 1.756 143 C CB -0.605 27.252 27.740 0.195 0.000 2.589 143 C HN 0.856 nan 8.230 nan 0.000 0.602 144 I N 4.565 125.131 120.570 -0.007 0.000 2.567 144 I HA -0.093 4.078 4.170 0.002 0.000 0.257 144 I C 1.852 177.960 176.117 -0.014 0.000 1.184 144 I CA 1.973 63.262 61.300 -0.018 0.000 1.451 144 I CB -0.246 37.723 38.000 -0.052 0.000 1.089 144 I HN 0.924 nan 8.210 nan 0.000 0.441 145 N N -0.705 117.985 118.700 -0.016 0.000 2.420 145 N HA -0.094 4.647 4.740 0.002 0.000 0.185 145 N C 1.830 177.345 175.510 0.008 0.000 1.033 145 N CA 1.469 54.512 53.050 -0.011 0.000 0.879 145 N CB -0.155 38.318 38.487 -0.024 0.000 1.071 145 N HN 0.498 nan 8.380 nan 0.000 0.437 146 C N -1.642 117.673 119.300 0.024 0.000 2.926 146 C HA 0.641 5.102 4.460 0.002 0.000 0.272 146 C C 1.584 176.598 174.990 0.040 0.000 1.249 146 C CA 0.073 59.111 59.018 0.032 0.000 1.691 146 C CB -0.580 27.184 27.740 0.040 0.000 1.983 146 C HN 0.505 nan 8.230 nan 0.000 0.615 147 G N 1.400 110.229 108.800 0.049 0.000 2.168 147 G HA2 -0.207 3.754 3.960 0.002 0.000 0.257 147 G HA3 -0.207 3.754 3.960 0.002 0.000 0.257 147 G C -0.065 174.872 174.900 0.062 0.000 0.997 147 G CA 0.455 45.586 45.100 0.052 0.000 0.708 147 G HN 0.861 nan 8.290 nan 0.000 0.520 148 V N 1.553 121.515 119.914 0.079 0.000 2.461 148 V HA 0.359 4.480 4.120 0.002 0.000 0.275 148 V C -1.385 174.765 176.094 0.094 0.000 1.047 148 V CA -1.495 60.851 62.300 0.077 0.000 0.955 148 V CB 1.325 33.194 31.823 0.078 0.000 0.988 148 V HN 0.121 nan 8.190 nan 0.000 0.471 149 P HA 0.108 nan 4.420 nan 0.000 0.263 149 P C -0.210 177.107 177.300 0.029 0.000 1.195 149 P CA 0.120 63.240 63.100 0.033 0.000 0.762 149 P CB 0.381 32.092 31.700 0.018 0.000 0.799 150 A N 3.157 125.952 122.820 -0.043 0.000 2.522 150 A HA 0.049 4.370 4.320 0.002 0.000 0.256 150 A C 0.323 177.942 177.584 0.060 0.000 1.086 150 A CA 0.021 52.025 52.037 -0.056 0.000 0.763 150 A CB -0.623 18.085 19.000 -0.487 0.000 1.024 150 A HN 0.560 nan 8.150 nan 0.000 0.502 151 D N 2.122 122.557 120.400 0.057 0.000 2.339 151 D HA 0.164 4.805 4.640 0.002 0.000 0.256 151 D C 0.825 177.140 176.300 0.025 0.000 1.214 151 D CA -0.082 53.952 54.000 0.057 0.000 0.877 151 D CB 0.177 40.996 40.800 0.033 0.000 1.111 151 D HN 0.546 nan 8.370 nan 0.000 0.478 152 Y N 4.041 124.298 120.300 -0.071 0.000 2.081 152 Y HA -0.262 4.289 4.550 0.001 0.000 0.280 152 Y C 1.785 177.567 175.900 -0.197 0.000 1.163 152 Y CA 1.720 59.678 58.100 -0.237 0.000 1.135 152 Y CB 0.132 38.443 38.460 -0.247 0.000 0.970 152 Y HN 0.510 nan 8.280 nan 0.000 0.498 153 E N 0.315 120.440 120.200 -0.125 0.000 2.085 153 E HA -0.204 4.147 4.350 0.002 0.000 0.194 153 E C 2.335 178.817 176.600 -0.197 0.000 0.994 153 E CA 1.563 57.859 56.400 -0.174 0.000 0.801 153 E CB -0.597 29.085 29.700 -0.030 0.000 0.743 153 E HN 0.566 nan 8.360 nan 0.000 0.453 154 L N 0.397 121.544 121.223 -0.125 0.000 2.201 154 L HA -0.092 4.249 4.340 0.002 0.000 0.212 154 L C 2.129 178.934 176.870 -0.109 0.000 1.105 154 L CA 1.131 55.919 54.840 -0.086 0.000 0.775 154 L CB -0.205 41.839 42.059 -0.025 0.000 0.913 154 L HN 0.072 nan 8.230 nan 0.000 0.440 155 T N -0.978 113.465 114.554 -0.185 0.000 3.037 155 T HA -0.022 4.329 4.350 0.002 0.000 0.251 155 T C 1.738 176.281 174.700 -0.261 0.000 1.079 155 T CA 0.292 62.314 62.100 -0.130 0.000 1.067 155 T CB 0.190 69.003 68.868 -0.092 0.000 0.948 155 T HN 0.396 nan 8.240 nan 0.000 0.496 156 K N 2.152 122.241 120.400 -0.518 0.000 2.103 156 K HA -0.103 4.218 4.320 0.002 0.000 0.207 156 K C 2.348 178.771 176.600 -0.297 0.000 1.048 156 K CA 1.849 57.747 56.287 -0.648 0.000 0.930 156 K CB -0.563 31.358 32.500 -0.965 0.000 0.716 156 K HN 0.365 nan 8.250 nan 0.000 0.444 157 S N 1.144 116.729 115.700 -0.192 0.000 2.442 157 S HA -0.136 4.335 4.470 0.002 0.000 0.236 157 S C 2.071 176.646 174.600 -0.042 0.000 1.007 157 S CA 1.145 59.288 58.200 -0.096 0.000 0.965 157 S CB -0.418 62.741 63.200 -0.067 0.000 0.773 157 S HN 0.533 nan 8.310 nan 0.000 0.504 158 S N 0.606 116.297 115.700 -0.016 0.000 2.558 158 S HA 0.320 4.791 4.470 0.002 0.000 0.217 158 S C 0.541 175.206 174.600 0.107 0.000 0.975 158 S CA -0.611 57.623 58.200 0.057 0.000 0.912 158 S CB -0.727 62.540 63.200 0.111 0.000 0.776 158 S HN 0.546 nan 8.310 nan 0.000 0.526 159 I N 2.645 123.258 120.570 0.072 0.000 2.496 159 I HA 0.295 4.466 4.170 0.002 0.000 0.285 159 I C 0.070 176.256 176.117 0.114 0.000 1.080 159 I CA -0.238 61.149 61.300 0.144 0.000 1.404 159 I CB 0.522 38.544 38.000 0.038 0.000 1.403 159 I HN 0.189 nan 8.210 nan 0.000 0.539 160 N N 4.237 123.028 118.700 0.153 0.000 2.229 160 N HA 0.604 5.345 4.740 0.002 0.000 0.298 160 N C -1.372 174.214 175.510 0.127 0.000 1.114 160 N CA -0.354 52.761 53.050 0.108 0.000 0.776 160 N CB 1.638 40.173 38.487 0.081 0.000 1.501 160 N HN 0.561 nan 8.380 nan 0.000 0.474 161 C N 0.000 119.359 119.300 0.098 0.000 0.000 161 C HA 0.000 4.461 4.460 0.002 0.000 0.000 161 C CA 0.000 59.077 59.018 0.099 0.000 0.000 161 C CB 0.000 27.799 27.740 0.099 0.000 0.000 161 C HN 0.000 nan 8.230 nan 0.000 0.000