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 2vvc_1_K DATA FIRST_RESID 86 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLER 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.302 176.300 0.003 0.000 0.893 86 R CA 0.000 56.102 56.100 0.003 0.000 0.921 86 R CB 0.000 30.303 30.300 0.005 0.000 0.687 87 K N 3.127 123.529 120.400 0.002 0.000 2.494 87 K HA 0.128 4.448 4.320 0.000 0.000 0.273 87 K C -0.249 176.352 176.600 0.002 0.000 0.970 87 K CA 0.522 56.810 56.287 0.001 0.000 0.963 87 K CB 0.414 32.915 32.500 0.001 0.000 0.913 87 K HN 0.350 nan 8.250 nan 0.000 0.502 88 L N 0.645 121.867 121.223 -0.001 0.000 2.424 88 L HA 0.207 4.547 4.340 0.000 0.000 0.258 88 L C 0.663 177.528 176.870 -0.007 0.000 0.995 88 L CA -0.944 53.895 54.840 -0.002 0.000 0.821 88 L CB 2.007 44.065 42.059 -0.001 0.000 1.383 88 L HN 0.762 nan 8.230 nan 0.000 0.410 89 c N -0.773 117.822 118.600 -0.009 0.000 2.456 89 c HA -0.068 4.503 4.570 0.000 0.000 0.279 89 c C 2.359 176.438 174.090 -0.019 0.000 1.427 89 c CA 0.942 57.258 56.329 -0.021 0.000 1.778 89 c CB -0.950 41.541 42.510 -0.032 0.000 1.842 89 c HN 0.932 nan 8.230 nan 0.000 0.531 90 S N -0.962 114.731 115.700 -0.011 0.000 2.558 90 S HA 0.194 4.664 4.470 0.000 0.000 0.217 90 S C 0.082 174.676 174.600 -0.009 0.000 0.975 90 S CA 0.346 58.540 58.200 -0.010 0.000 0.912 90 S CB -0.143 63.054 63.200 -0.006 0.000 0.776 90 S HN 0.301 nan 8.310 nan 0.000 0.526 91 L N 2.938 124.155 121.223 -0.010 0.000 2.318 91 L HA 0.472 4.812 4.340 0.000 0.000 0.277 91 L C -0.561 176.301 176.870 -0.013 0.000 1.008 91 L CA 0.194 55.028 54.840 -0.010 0.000 0.846 91 L CB 0.684 42.738 42.059 -0.007 0.000 1.220 91 L HN 0.007 nan 8.230 nan 0.000 0.423 92 D N 2.581 122.972 120.400 -0.014 0.000 2.882 92 D HA -0.279 4.361 4.640 0.000 0.000 0.229 92 D C 0.734 177.020 176.300 -0.023 0.000 1.167 92 D CA 1.248 55.237 54.000 -0.018 0.000 0.759 92 D CB -0.978 39.813 40.800 -0.016 0.000 1.088 92 D HN 0.830 nan 8.370 nan 0.000 0.425 93 N N -1.086 117.599 118.700 -0.024 0.000 2.741 93 N HA -0.226 4.514 4.740 0.000 0.000 0.250 93 N C 0.831 176.320 175.510 -0.034 0.000 1.115 93 N CA 2.241 55.272 53.050 -0.033 0.000 0.724 93 N CB -1.170 37.294 38.487 -0.039 0.000 1.090 93 N HN 0.928 nan 8.380 nan 0.000 0.558 94 G N -0.301 108.484 108.800 -0.024 0.000 2.179 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 94 G C 0.388 175.277 174.900 -0.018 0.000 1.010 94 G CA 0.611 45.700 45.100 -0.018 0.000 0.736 94 G HN 0.726 nan 8.290 nan 0.000 0.513 95 D N -2.876 117.511 120.400 -0.022 0.000 3.028 95 D HA -0.194 4.446 4.640 0.000 0.000 0.207 95 D C 0.909 177.190 176.300 -0.032 0.000 1.100 95 D CA 1.359 55.345 54.000 -0.023 0.000 0.995 95 D CB -1.939 38.852 40.800 -0.015 0.000 1.108 95 D HN 0.833 nan 8.370 nan 0.000 0.421 96 c N 0.856 119.432 118.600 -0.040 0.000 2.452 96 c HA 0.212 4.782 4.570 0.000 0.000 0.379 96 c C 1.929 175.969 174.090 -0.083 0.000 1.275 96 c CA -0.829 55.466 56.329 -0.057 0.000 2.056 96 c CB 1.080 43.555 42.510 -0.058 0.000 2.506 96 c HN 0.147 nan 8.230 nan 0.000 0.560 97 D N 0.151 120.488 120.400 -0.105 0.000 2.144 97 D HA -0.056 4.585 4.640 0.000 0.000 0.200 97 D C 1.588 177.762 176.300 -0.210 0.000 0.978 97 D CA 1.539 55.456 54.000 -0.138 0.000 0.833 97 D CB 0.332 41.043 40.800 -0.148 0.000 0.961 97 D HN 0.729 nan 8.370 nan 0.000 0.470 98 Q N -1.420 118.212 119.800 -0.280 0.000 2.784 98 Q HA 0.232 4.572 4.340 0.000 0.000 0.207 98 Q C -0.345 175.467 176.000 -0.313 0.000 1.021 98 Q CA -0.671 54.863 55.803 -0.449 0.000 0.417 98 Q CB 0.230 28.468 28.738 -0.834 0.000 4.567 98 Q HN -0.021 nan 8.270 nan 0.000 0.306 99 F N 0.925 120.811 119.950 -0.108 0.000 2.471 99 F HA 0.284 4.811 4.527 0.001 0.000 0.353 99 F C 0.236 175.878 175.800 -0.264 0.000 1.113 99 F CA -1.149 56.752 58.000 -0.164 0.000 1.262 99 F CB 0.516 39.501 39.000 -0.024 0.000 1.146 99 F HN 0.227 nan 8.300 nan 0.000 0.578 100 c N 4.624 123.062 118.600 -0.269 0.000 2.498 100 c HA 0.678 5.248 4.570 0.000 0.000 0.316 100 c C -0.870 172.855 174.090 -0.608 0.000 1.209 100 c CA -0.271 55.887 56.329 -0.285 0.000 1.518 100 c CB 0.174 42.603 42.510 -0.135 0.000 2.147 100 c HN 0.863 nan 8.230 nan 0.000 0.483 101 H N 2.369 121.466 119.070 0.046 0.000 2.985 101 H HA 0.434 4.990 4.556 -0.000 0.000 0.360 101 H C -1.275 174.063 175.328 0.018 0.000 1.221 101 H CA -0.566 55.496 56.048 0.024 0.000 1.121 101 H CB 1.717 31.489 29.762 0.017 0.000 1.854 101 H HN 0.619 nan 8.280 nan 0.000 0.551 102 E N 1.397 121.678 120.200 0.135 0.000 2.133 102 E HA 0.273 4.623 4.350 0.000 0.000 0.274 102 E C -0.746 175.895 176.600 0.069 0.000 0.930 102 E CA -0.457 55.990 56.400 0.079 0.000 0.770 102 E CB 1.777 31.505 29.700 0.046 0.000 1.104 102 E HN 0.409 nan 8.360 nan 0.000 0.403 103 E N 2.774 123.006 120.200 0.054 0.000 2.222 103 E HA 0.174 4.524 4.350 0.000 0.000 0.267 103 E C -0.643 175.971 176.600 0.023 0.000 0.884 103 E CA -0.741 55.678 56.400 0.031 0.000 0.764 103 E CB 1.649 31.365 29.700 0.027 0.000 1.169 103 E HN 0.409 nan 8.360 nan 0.000 0.413 104 Q N 1.767 121.576 119.800 0.015 0.000 2.411 104 Q HA -0.268 4.073 4.340 0.000 0.000 0.305 104 Q C -0.729 175.280 176.000 0.014 0.000 1.273 104 Q CA 0.274 56.084 55.803 0.012 0.000 0.895 104 Q CB -1.330 27.415 28.738 0.010 0.000 1.198 104 Q HN 0.564 nan 8.270 nan 0.000 0.470 105 N N -0.617 118.092 118.700 0.017 0.000 2.699 105 N HA -0.167 4.573 4.740 0.000 0.000 0.256 105 N C -1.286 174.234 175.510 0.017 0.000 0.993 105 N CA 1.562 54.622 53.050 0.016 0.000 0.759 105 N CB -0.659 37.835 38.487 0.012 0.000 0.906 105 N HN 0.382 nan 8.380 nan 0.000 0.541 106 S N -1.274 114.439 115.700 0.022 0.000 2.588 106 S HA 0.524 4.995 4.470 0.000 0.000 0.275 106 S C -0.044 174.574 174.600 0.030 0.000 1.130 106 S CA -0.720 57.493 58.200 0.021 0.000 0.855 106 S CB 2.591 65.802 63.200 0.019 0.000 1.116 106 S HN 0.016 nan 8.310 nan 0.000 0.472 107 V N 2.721 122.650 119.914 0.026 0.000 2.521 107 V HA 0.241 4.361 4.120 0.000 0.000 0.286 107 V C -0.416 175.704 176.094 0.044 0.000 1.034 107 V CA 0.169 62.487 62.300 0.030 0.000 1.045 107 V CB 0.805 32.637 31.823 0.015 0.000 0.974 107 V HN 0.617 nan 8.190 nan 0.000 0.480 108 V N 5.225 125.183 119.914 0.072 0.000 2.487 108 V HA 0.374 4.494 4.120 0.000 0.000 0.298 108 V C 0.013 176.176 176.094 0.115 0.000 1.028 108 V CA -0.683 61.672 62.300 0.092 0.000 0.860 108 V CB 1.596 33.487 31.823 0.113 0.000 0.991 108 V HN 0.976 nan 8.190 nan 0.000 0.427 109 c N 3.684 122.333 118.600 0.081 0.000 2.398 109 c HA 0.865 5.435 4.570 0.000 0.000 0.364 109 c C 0.829 175.000 174.090 0.134 0.000 1.219 109 c CA -0.394 55.982 56.329 0.079 0.000 2.312 109 c CB 0.694 43.213 42.510 0.016 0.000 2.428 109 c HN 1.029 nan 8.230 nan 0.000 0.564 110 S N -0.112 115.691 115.700 0.172 0.000 2.720 110 S HA 0.834 5.304 4.470 0.000 0.000 0.287 110 S C -1.154 173.482 174.600 0.061 0.000 1.168 110 S CA -0.660 57.662 58.200 0.204 0.000 0.832 110 S CB 0.863 64.287 63.200 0.375 0.000 1.166 110 S HN 0.839 nan 8.310 nan 0.000 0.493 111 c N 0.718 119.351 118.600 0.055 0.000 2.889 111 c HA 0.946 5.516 4.570 0.000 0.000 0.307 111 c C 0.878 174.976 174.090 0.014 0.000 1.251 111 c CA -0.665 55.540 56.329 -0.206 0.000 1.593 111 c CB 1.109 43.553 42.510 -0.109 0.000 2.104 111 c HN 1.197 nan 8.230 nan 0.000 0.476 112 A N 1.423 124.148 122.820 -0.158 0.000 2.406 112 A HA 0.475 4.795 4.320 0.000 0.000 0.243 112 A C 0.595 178.362 177.584 0.304 0.000 1.082 112 A CA -0.060 52.116 52.037 0.231 0.000 0.786 112 A CB 0.134 19.227 19.000 0.155 0.000 1.029 112 A HN 0.970 nan 8.150 nan 0.000 0.495 113 R N 0.280 120.935 120.500 0.258 0.000 2.538 113 R HA 0.141 4.481 4.340 0.000 0.000 0.273 113 R C 1.040 177.459 176.300 0.199 0.000 0.967 113 R CA 1.501 57.715 56.100 0.190 0.000 1.101 113 R CB -0.438 29.944 30.300 0.136 0.000 0.908 113 R HN 2.014 nan 8.270 nan 0.000 0.411 114 G N 2.327 111.183 108.800 0.094 0.000 2.157 114 G HA2 -0.291 3.670 3.960 0.000 0.000 0.248 114 G HA3 -0.291 3.670 3.960 0.000 0.000 0.248 114 G C -0.797 173.957 174.900 -0.243 0.000 0.979 114 G CA 0.423 45.483 45.100 -0.067 0.000 0.650 114 G HN 0.630 nan 8.290 nan 0.000 0.529 115 Y N -0.209 120.094 120.300 0.004 0.000 2.512 115 Y HA 0.694 5.244 4.550 0.000 0.000 0.348 115 Y C 0.459 176.356 175.900 -0.004 0.000 0.990 115 Y CA -0.221 57.871 58.100 -0.013 0.000 1.033 115 Y CB 2.272 40.709 38.460 -0.039 0.000 1.259 115 Y HN 0.320 nan 8.280 nan 0.000 0.461 116 T N 1.468 116.109 114.554 0.146 0.000 2.856 116 T HA 0.495 4.845 4.350 0.000 0.000 0.283 116 T C -1.131 173.616 174.700 0.078 0.000 1.008 116 T CA -0.801 61.355 62.100 0.094 0.000 0.997 116 T CB 0.932 69.832 68.868 0.054 0.000 0.992 116 T HN 0.519 nan 8.240 nan 0.000 0.454 117 L N 4.406 125.664 121.223 0.059 0.000 2.513 117 L HA 0.547 4.888 4.340 0.000 0.000 0.272 117 L C 0.858 177.745 176.870 0.029 0.000 1.187 117 L CA 0.330 55.191 54.840 0.036 0.000 0.895 117 L CB -0.597 41.484 42.059 0.036 0.000 1.147 117 L HN 0.989 nan 8.230 nan 0.000 0.483 118 A N 4.020 126.853 122.820 0.020 0.000 2.492 118 A HA 0.053 4.373 4.320 0.000 0.000 0.236 118 A C 1.113 178.705 177.584 0.013 0.000 1.078 118 A CA 0.173 52.219 52.037 0.015 0.000 0.773 118 A CB -0.037 18.968 19.000 0.008 0.000 1.023 118 A HN 0.867 nan 8.150 nan 0.000 0.504 119 D N 0.747 121.153 120.400 0.011 0.000 2.190 119 D HA -0.187 4.453 4.640 0.000 0.000 0.200 119 D C 1.470 177.775 176.300 0.008 0.000 0.992 119 D CA 1.905 55.911 54.000 0.009 0.000 0.854 119 D CB -0.203 40.602 40.800 0.007 0.000 0.936 119 D HN 0.779 nan 8.370 nan 0.000 0.462 120 N N 0.013 118.716 118.700 0.006 0.000 2.494 120 N HA -0.038 4.702 4.740 0.000 0.000 0.182 120 N C 1.464 176.977 175.510 0.005 0.000 1.076 120 N CA 1.265 54.318 53.050 0.004 0.000 0.908 120 N CB -0.311 38.176 38.487 0.000 0.000 0.967 120 N HN 0.187 nan 8.380 nan 0.000 0.449 121 G N -0.269 108.535 108.800 0.007 0.000 2.162 121 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 121 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 121 G C 0.824 175.727 174.900 0.005 0.000 0.976 121 G CA 0.826 45.932 45.100 0.011 0.000 0.655 121 G HN 0.533 nan 8.290 nan 0.000 0.533 122 K N -0.206 120.192 120.400 -0.004 0.000 2.312 122 K HA 0.588 4.909 4.320 0.000 0.000 0.206 122 K C 1.622 178.203 176.600 -0.032 0.000 1.121 122 K CA 0.427 56.704 56.287 -0.017 0.000 0.923 122 K CB 0.277 32.767 32.500 -0.017 0.000 1.162 122 K HN 0.542 nan 8.250 nan 0.000 0.478 123 A N 1.284 124.089 122.820 -0.024 0.000 2.406 123 A HA 0.230 4.550 4.320 0.000 0.000 0.243 123 A C -0.223 177.343 177.584 -0.030 0.000 1.082 123 A CA -0.110 51.909 52.037 -0.029 0.000 0.786 123 A CB 0.141 19.134 19.000 -0.012 0.000 1.029 123 A HN 0.438 nan 8.150 nan 0.000 0.495 124 c N 1.870 120.445 118.600 -0.041 0.000 2.301 124 c HA 0.556 5.126 4.570 0.000 0.000 0.323 124 c C 0.006 174.180 174.090 0.139 0.000 1.265 124 c CA -0.331 55.994 56.329 -0.007 0.000 1.503 124 c CB -0.835 41.547 42.510 -0.213 0.000 2.195 124 c HN 0.632 nan 8.230 nan 0.000 0.477 125 I N 5.612 126.282 120.570 0.166 0.000 2.339 125 I HA 0.305 4.475 4.170 0.000 0.000 0.290 125 I C -2.222 173.956 176.117 0.103 0.000 0.994 125 I CA -1.903 59.472 61.300 0.125 0.000 1.191 125 I CB 1.458 39.489 38.000 0.052 0.000 1.343 125 I HN 0.323 nan 8.210 nan 0.000 0.458 126 P HA 0.041 nan 4.420 nan 0.000 0.267 126 P C 0.775 177.966 177.300 -0.183 0.000 1.205 126 P CA -0.122 62.802 63.100 -0.293 0.000 0.765 126 P CB 0.514 32.057 31.700 -0.263 0.000 0.828 127 T N -0.077 114.355 114.554 -0.202 0.000 3.067 127 T HA 0.246 4.596 4.350 0.000 0.000 0.261 127 T C 0.925 175.561 174.700 -0.108 0.000 1.110 127 T CA 0.465 62.498 62.100 -0.111 0.000 1.113 127 T CB -0.242 68.579 68.868 -0.078 0.000 0.917 127 T HN 0.501 nan 8.240 nan 0.000 0.499 128 G N 1.196 109.906 108.800 -0.150 0.000 2.866 128 G HA2 0.564 4.524 3.960 0.000 0.000 0.289 128 G HA3 0.564 4.524 3.960 0.000 0.000 0.289 128 G C -2.174 172.615 174.900 -0.185 0.000 1.396 128 G CA -1.137 43.888 45.100 -0.125 0.000 0.848 128 G HN -0.099 nan 8.290 nan 0.000 0.515 129 P HA 0.025 nan 4.420 nan 0.000 0.225 129 P C -0.534 176.309 177.300 -0.761 0.000 1.156 129 P CA 0.958 63.773 63.100 -0.476 0.000 0.787 129 P CB 0.213 31.618 31.700 -0.491 0.000 0.802 130 Y N 1.444 121.704 120.300 -0.067 0.000 2.562 130 Y HA 0.352 4.902 4.550 0.000 0.000 0.363 130 Y C -1.963 173.886 175.900 -0.086 0.000 0.991 130 Y CA -2.842 55.223 58.100 -0.057 0.000 1.121 130 Y CB 0.019 38.459 38.460 -0.034 0.000 1.159 130 Y HN 0.009 nan 8.280 nan 0.000 0.651 131 P HA 0.099 nan 4.420 nan 0.000 0.271 131 P C 0.265 177.567 177.300 0.004 0.000 1.216 131 P CA -0.298 62.674 63.100 -0.213 0.000 0.771 131 P CB 0.775 32.163 31.700 -0.521 0.000 0.864 132 C N 0.603 119.950 119.300 0.078 0.000 2.641 132 C HA 0.460 4.920 4.460 0.000 0.000 0.412 132 C C 1.649 176.765 174.990 0.210 0.000 1.312 132 C CA 0.486 59.599 59.018 0.158 0.000 1.838 132 C CB -1.303 26.544 27.740 0.177 0.000 2.682 132 C HN 1.048 nan 8.230 nan 0.000 0.627 133 G N 1.781 110.666 108.800 0.141 0.000 2.162 133 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 133 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 133 G C -0.140 174.825 174.900 0.108 0.000 0.976 133 G CA 0.566 45.735 45.100 0.114 0.000 0.655 133 G HN 0.905 nan 8.290 nan 0.000 0.533 134 K N 0.788 121.259 120.400 0.119 0.000 2.244 134 K HA 0.392 4.712 4.320 0.000 0.000 0.260 134 K C 0.636 177.285 176.600 0.081 0.000 0.951 134 K CA -0.586 55.757 56.287 0.094 0.000 0.826 134 K CB 1.439 33.994 32.500 0.092 0.000 1.108 134 K HN 0.493 nan 8.250 nan 0.000 0.433 135 Q N 0.984 120.821 119.800 0.062 0.000 2.395 135 Q HA 0.051 4.391 4.340 0.000 0.000 0.271 135 Q C 0.162 176.204 176.000 0.070 0.000 1.026 135 Q CA 0.461 56.299 55.803 0.058 0.000 0.900 135 Q CB 0.301 29.063 28.738 0.040 0.000 1.266 135 Q HN 0.573 nan 8.270 nan 0.000 0.430 136 T N -0.058 114.548 114.554 0.087 0.000 2.795 136 T HA 0.654 5.005 4.350 0.000 0.000 0.282 136 T C -0.224 174.525 174.700 0.083 0.000 0.980 136 T CA -0.843 61.331 62.100 0.123 0.000 1.012 136 T CB 0.445 69.432 68.868 0.199 0.000 0.936 136 T HN 0.372 nan 8.240 nan 0.000 0.457 137 L N 1.818 123.077 121.223 0.061 0.000 2.319 137 L HA 0.629 4.969 4.340 0.000 0.000 0.267 137 L C 1.078 177.975 176.870 0.045 0.000 1.011 137 L CA -1.248 53.615 54.840 0.038 0.000 0.818 137 L CB 1.280 43.347 42.059 0.013 0.000 1.316 137 L HN 0.599 nan 8.230 nan 0.000 0.432 138 E N 0.731 120.954 120.200 0.038 0.000 2.408 138 E HA 0.454 4.804 4.350 0.000 0.000 0.289 138 E C 0.405 177.014 176.600 0.015 0.000 0.770 138 E CA 0.948 57.371 56.400 0.039 0.000 1.717 138 E CB 0.187 29.906 29.700 0.032 0.000 1.271 138 E HN 0.624 nan 8.360 nan 0.000 0.567 139 R N 0.000 120.505 120.500 0.009 0.000 2.786 139 R HA 0.000 4.340 4.340 0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535