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 3hro_1_A DATA FIRST_RESID 834 DATA SEQUENCE VSYEEFQVLV RRVDRMEHSI GSIVSKIDAV IVKLEIM 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 834 V HA 0.000 nan 4.120 nan 0.000 0.244 834 V C 0.000 176.111 176.094 0.028 0.000 1.182 834 V CA 0.000 62.311 62.300 0.019 0.000 1.235 834 V CB 0.000 31.831 31.823 0.014 0.000 1.184 835 S N 3.806 119.541 115.700 0.059 0.000 2.632 835 S HA 0.464 4.934 4.470 -0.000 0.000 0.267 835 S C 0.882 175.573 174.600 0.151 0.000 1.276 835 S CA 0.122 58.379 58.200 0.095 0.000 0.998 835 S CB 1.110 64.366 63.200 0.094 0.000 0.953 835 S HN 1.071 nan 8.310 nan 0.000 0.547 836 Y N 1.298 121.633 120.300 0.059 0.000 2.128 836 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 836 Y C 2.177 178.157 175.900 0.134 0.000 1.154 836 Y CA 2.286 60.451 58.100 0.108 0.000 1.149 836 Y CB -0.540 37.961 38.460 0.069 0.000 0.976 836 Y HN 0.893 nan 8.280 nan 0.000 0.505 837 E N 0.112 120.419 120.200 0.179 0.000 2.038 837 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 837 E C 2.171 178.745 176.600 -0.044 0.000 1.000 837 E CA 1.764 58.193 56.400 0.047 0.000 0.803 837 E CB -0.272 29.500 29.700 0.120 0.000 0.750 837 E HN 0.826 nan 8.360 nan 0.000 0.448 838 E N 0.425 120.635 120.200 0.018 0.000 2.106 838 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 838 E C 2.047 178.646 176.600 -0.001 0.000 0.984 838 E CA 0.851 57.256 56.400 0.009 0.000 0.806 838 E CB -0.492 29.231 29.700 0.039 0.000 0.750 838 E HN 0.302 nan 8.360 nan 0.000 0.458 839 F N 1.981 121.853 119.950 -0.130 0.000 2.134 839 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 839 F C 2.465 178.143 175.800 -0.204 0.000 1.097 839 F CA 1.448 59.362 58.000 -0.142 0.000 1.264 839 F CB 0.096 39.020 39.000 -0.125 0.000 1.001 839 F HN -0.088 nan 8.300 nan 0.000 0.479 840 Q N 0.148 119.732 119.800 -0.360 0.000 2.170 840 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 840 Q C 2.524 178.337 176.000 -0.312 0.000 0.976 840 Q CA 1.389 56.928 55.803 -0.441 0.000 0.858 840 Q CB -0.768 27.651 28.738 -0.532 0.000 0.907 840 Q HN 0.400 nan 8.270 nan 0.000 0.433 841 V N 1.004 120.783 119.914 -0.225 0.000 2.332 841 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 841 V C 2.282 178.262 176.094 -0.190 0.000 1.055 841 V CA 1.461 63.666 62.300 -0.159 0.000 1.038 841 V CB -0.527 31.236 31.823 -0.101 0.000 0.651 841 V HN 0.226 nan 8.190 nan 0.000 0.450 842 L N -0.455 120.618 121.223 -0.250 0.000 2.109 842 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 842 L C 2.317 178.996 176.870 -0.319 0.000 1.086 842 L CA 1.588 56.274 54.840 -0.257 0.000 0.760 842 L CB -0.369 41.540 42.059 -0.251 0.000 0.910 842 L HN 0.127 nan 8.230 nan 0.000 0.437 843 V N -0.392 119.242 119.914 -0.467 0.000 2.343 843 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 843 V C 2.696 178.640 176.094 -0.249 0.000 1.051 843 V CA 1.904 63.961 62.300 -0.404 0.000 1.036 843 V CB -0.670 30.872 31.823 -0.469 0.000 0.654 843 V HN 0.420 nan 8.190 nan 0.000 0.451 844 R N -0.424 119.945 120.500 -0.217 0.000 2.081 844 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 844 R C 2.541 178.750 176.300 -0.151 0.000 1.131 844 R CA 1.561 57.569 56.100 -0.154 0.000 0.960 844 R CB -0.311 29.916 30.300 -0.121 0.000 0.856 844 R HN 0.285 nan 8.270 nan 0.000 0.436 845 R N 0.646 121.056 120.500 -0.150 0.000 2.075 845 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 845 R C 1.931 178.146 176.300 -0.142 0.000 1.126 845 R CA 1.323 57.346 56.100 -0.129 0.000 0.963 845 R CB -0.753 29.481 30.300 -0.110 0.000 0.858 845 R HN 0.024 nan 8.270 nan 0.000 0.435 846 V N 1.010 120.830 119.914 -0.156 0.000 2.343 846 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 846 V C 1.907 177.891 176.094 -0.183 0.000 1.051 846 V CA 2.288 64.501 62.300 -0.146 0.000 1.036 846 V CB -0.639 31.100 31.823 -0.140 0.000 0.654 846 V HN 0.422 nan 8.190 nan 0.000 0.451 847 D N -0.204 120.066 120.400 -0.216 0.000 2.117 847 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 847 D C 2.375 178.332 176.300 -0.572 0.000 0.987 847 D CA 1.247 55.052 54.000 -0.324 0.000 0.829 847 D CB -0.204 40.450 40.800 -0.243 0.000 0.961 847 D HN 0.168 nan 8.370 nan 0.000 0.460 848 R N -0.187 120.093 120.500 -0.367 0.000 2.081 848 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 848 R C 2.242 178.410 176.300 -0.220 0.000 1.131 848 R CA 1.222 57.141 56.100 -0.302 0.000 0.960 848 R CB -0.305 29.916 30.300 -0.131 0.000 0.856 848 R HN 0.317 nan 8.270 nan 0.000 0.436 849 M N 0.315 119.816 119.600 -0.164 0.000 2.213 849 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 849 M C 1.823 178.077 176.300 -0.076 0.000 1.062 849 M CA 1.649 56.893 55.300 -0.093 0.000 1.105 849 M CB -0.135 32.419 32.600 -0.077 0.000 1.385 849 M HN 0.168 nan 8.290 nan 0.000 0.417 850 E N -0.468 119.655 120.200 -0.129 0.000 2.153 850 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 850 E C 1.691 178.337 176.600 0.077 0.000 0.988 850 E CA 1.155 57.529 56.400 -0.042 0.000 0.811 850 E CB -0.260 29.409 29.700 -0.052 0.000 0.746 850 E HN 0.713 nan 8.360 nan 0.000 0.466 851 H N -0.263 118.797 119.070 -0.016 0.000 2.363 851 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 851 H C 2.382 177.702 175.328 -0.012 0.000 1.074 851 H CA 0.751 56.791 56.048 -0.013 0.000 1.354 851 H CB 0.224 29.978 29.762 -0.014 0.000 1.397 851 H HN 0.009 nan 8.280 nan 0.000 0.516 852 S N 0.663 116.424 115.700 0.101 0.000 2.368 852 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 852 S C 2.198 176.818 174.600 0.034 0.000 1.030 852 S CA 0.959 59.188 58.200 0.048 0.000 0.999 852 S CB -0.140 63.070 63.200 0.016 0.000 0.844 852 S HN 0.279 nan 8.310 nan 0.000 0.459 853 I N 1.339 121.926 120.570 0.028 0.000 2.226 853 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 853 I C 2.679 178.811 176.117 0.026 0.000 1.100 853 I CA 1.115 62.426 61.300 0.020 0.000 1.374 853 I CB -0.842 37.165 38.000 0.012 0.000 1.057 853 I HN 0.370 nan 8.210 nan 0.000 0.413 854 G N 0.044 108.869 108.800 0.042 0.000 2.418 854 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 854 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 854 G C 1.759 176.671 174.900 0.020 0.000 1.158 854 G CA 0.952 46.071 45.100 0.033 0.000 0.771 854 G HN 0.355 nan 8.290 nan 0.000 0.545 855 S N 0.397 116.112 115.700 0.024 0.000 2.383 855 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 855 S C 2.254 176.860 174.600 0.010 0.000 1.026 855 S CA 0.712 58.920 58.200 0.014 0.000 0.981 855 S CB -0.178 63.031 63.200 0.016 0.000 0.818 855 S HN 0.377 nan 8.310 nan 0.000 0.472 856 I N 1.119 121.696 120.570 0.012 0.000 2.226 856 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 856 I C 2.111 178.231 176.117 0.006 0.000 1.100 856 I CA 0.888 62.193 61.300 0.007 0.000 1.374 856 I CB -0.378 37.626 38.000 0.007 0.000 1.057 856 I HN 0.150 nan 8.210 nan 0.000 0.413 857 V N 0.043 119.962 119.914 0.007 0.000 2.407 857 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 857 V C 2.486 178.582 176.094 0.004 0.000 1.055 857 V CA 2.049 64.352 62.300 0.006 0.000 1.049 857 V CB -0.542 31.286 31.823 0.007 0.000 0.662 857 V HN 0.371 nan 8.190 nan 0.000 0.455 858 S N -0.528 115.174 115.700 0.004 0.000 2.368 858 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 858 S C 1.994 176.594 174.600 0.001 0.000 1.030 858 S CA 1.420 59.621 58.200 0.001 0.000 0.999 858 S CB -0.222 62.978 63.200 -0.001 0.000 0.844 858 S HN 0.593 nan 8.310 nan 0.000 0.459 859 K N 0.479 120.880 120.400 0.001 0.000 2.057 859 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 859 K C 2.061 178.661 176.600 0.001 0.000 1.050 859 K CA 1.057 57.344 56.287 0.001 0.000 0.935 859 K CB -0.279 32.222 32.500 0.001 0.000 0.715 859 K HN 0.215 nan 8.250 nan 0.000 0.439 860 I N 2.052 122.623 120.570 0.001 0.000 2.315 860 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 860 I C 1.180 177.297 176.117 0.001 0.000 1.117 860 I CA 1.696 62.996 61.300 0.001 0.000 1.404 860 I CB -0.152 37.848 38.000 0.001 0.000 1.071 860 I HN 0.074 nan 8.210 nan 0.000 0.419 861 D N 0.699 121.100 120.400 0.001 0.000 2.178 861 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 861 D C 2.245 178.545 176.300 -0.000 0.000 0.974 861 D CA 1.324 55.324 54.000 0.000 0.000 0.841 861 D CB -0.182 40.618 40.800 0.001 0.000 0.953 861 D HN 0.475 nan 8.370 nan 0.000 0.478 862 A N 0.415 123.234 122.820 -0.000 0.000 1.898 862 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 862 A C 2.483 180.066 177.584 -0.001 0.000 1.181 862 A CA 0.879 52.916 52.037 -0.001 0.000 0.620 862 A CB -0.638 18.361 19.000 -0.001 0.000 0.819 862 A HN 0.128 nan 8.150 nan 0.000 0.442 863 V N 0.317 120.231 119.914 -0.000 0.000 2.343 863 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 863 V C 2.418 178.512 176.094 -0.000 0.000 1.051 863 V CA 1.977 64.277 62.300 -0.000 0.000 1.036 863 V CB -0.623 31.200 31.823 -0.000 0.000 0.654 863 V HN 0.574 nan 8.190 nan 0.000 0.451 864 I N -0.394 120.176 120.570 -0.000 0.000 2.208 864 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 864 I C 2.337 178.454 176.117 -0.000 0.000 1.097 864 I CA 1.361 62.661 61.300 -0.000 0.000 1.363 864 I CB -0.359 37.641 38.000 0.000 0.000 1.051 864 I HN 0.165 nan 8.210 nan 0.000 0.413 865 V N 0.791 120.704 119.914 -0.000 0.000 2.427 865 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 865 V C 2.353 178.447 176.094 -0.001 0.000 1.051 865 V CA 1.707 64.007 62.300 -0.000 0.000 1.048 865 V CB -0.644 31.178 31.823 -0.001 0.000 0.666 865 V HN 0.399 nan 8.190 nan 0.000 0.456 866 K N -0.121 120.278 120.400 -0.001 0.000 2.103 866 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 866 K C 2.085 178.684 176.600 -0.000 0.000 1.048 866 K CA 1.337 57.624 56.287 -0.001 0.000 0.930 866 K CB -0.275 32.225 32.500 -0.001 0.000 0.716 866 K HN 0.356 nan 8.250 nan 0.000 0.444 867 L N 0.945 122.168 121.223 -0.000 0.000 2.109 867 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 867 L C 2.138 179.008 176.870 -0.000 0.000 1.086 867 L CA 1.165 56.005 54.840 -0.000 0.000 0.760 867 L CB -0.236 41.823 42.059 -0.000 0.000 0.910 867 L HN 0.222 nan 8.230 nan 0.000 0.437 868 E N 0.424 120.624 120.200 -0.000 0.000 2.150 868 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 868 E C 1.849 178.449 176.600 -0.000 0.000 0.985 868 E CA 1.338 57.738 56.400 -0.000 0.000 0.814 868 E CB -0.004 29.696 29.700 -0.000 0.000 0.752 868 E HN 0.646 nan 8.360 nan 0.000 0.466 869 I N -2.240 118.330 120.570 -0.000 0.000 3.928 869 I HA 0.228 4.398 4.170 -0.000 0.000 0.335 869 I C 0.933 177.050 176.117 -0.000 0.000 1.325 869 I CA -0.366 60.934 61.300 -0.000 0.000 1.107 869 I CB 0.138 38.137 38.000 -0.001 0.000 1.014 869 I HN -0.044 nan 8.210 nan 0.000 0.400 870 M N 0.000 119.600 119.600 -0.000 0.000 2.572 870 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 870 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 870 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 870 M HN 0.000 nan 8.290 nan 0.000 0.411