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 1cvw_1_L DATA FIRST_RESID 90 DATA SEQUENCE IcVNENGGcE QYcSDHTGTK RScRcHEGYS LLADGVScTP TVEYPCGKIP DATA SEQUENCE ILEKR 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.110 176.117 -0.011 0.000 1.063 90 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 90 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 91 c N 2.482 121.074 118.600 -0.012 0.000 2.422 91 c HA -0.081 4.483 4.570 -0.011 0.000 0.279 91 c C 2.943 177.033 174.090 -0.001 0.000 1.305 91 c CA 1.553 57.877 56.329 -0.008 0.000 1.757 91 c CB -0.680 41.827 42.510 -0.006 0.000 1.962 91 c HN 0.666 nan 8.230 nan 0.000 0.499 92 V N 0.466 120.380 119.914 0.000 0.000 2.469 92 V HA -0.113 4.000 4.120 -0.011 0.000 0.251 92 V C 0.284 176.379 176.094 0.001 0.000 1.064 92 V CA 1.580 63.881 62.300 0.002 0.000 1.066 92 V CB -0.971 30.854 31.823 0.002 0.000 0.667 92 V HN 0.559 nan 8.190 nan 0.000 0.461 93 N N 1.061 119.760 118.700 -0.001 0.000 2.420 93 N HA 0.389 5.122 4.740 -0.011 0.000 0.249 93 N C -0.186 175.322 175.510 -0.003 0.000 1.033 93 N CA -0.150 52.899 53.050 -0.002 0.000 0.944 93 N CB 0.457 38.942 38.487 -0.003 0.000 1.113 93 N HN 0.501 nan 8.380 nan 0.000 0.502 94 E N 1.378 121.576 120.200 -0.003 0.000 2.297 94 E HA -0.367 3.977 4.350 -0.011 0.000 0.228 94 E C -0.434 176.162 176.600 -0.005 0.000 1.213 94 E CA 0.061 56.458 56.400 -0.004 0.000 0.712 94 E CB -1.161 28.535 29.700 -0.006 0.000 1.202 94 E HN 0.750 nan 8.360 nan 0.000 0.376 95 N N -1.056 117.644 118.700 -0.001 0.000 2.681 95 N HA -0.265 4.469 4.740 -0.011 0.000 0.250 95 N C 0.671 176.178 175.510 -0.006 0.000 1.133 95 N CA 2.289 55.340 53.050 0.002 0.000 0.732 95 N CB -1.117 37.370 38.487 0.000 0.000 1.107 95 N HN 0.868 nan 8.380 nan 0.000 0.559 96 G N -1.695 107.100 108.800 -0.009 0.000 2.233 96 G HA2 -0.053 3.901 3.960 -0.011 0.000 0.270 96 G HA3 -0.053 3.901 3.960 -0.011 0.000 0.270 96 G C 1.568 176.456 174.900 -0.019 0.000 1.011 96 G CA 1.163 46.253 45.100 -0.016 0.000 0.762 96 G HN 1.760 nan 8.290 nan 0.000 0.511 97 G N -2.567 106.222 108.800 -0.017 0.000 2.205 97 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.261 97 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.261 97 G C 0.793 175.677 174.900 -0.027 0.000 0.980 97 G CA 0.697 45.785 45.100 -0.020 0.000 0.632 97 G HN 1.586 nan 8.290 nan 0.000 0.533 98 c N 0.776 119.359 118.600 -0.028 0.000 2.644 98 c HA 0.432 4.996 4.570 -0.011 0.000 0.417 98 c C 1.943 175.998 174.090 -0.058 0.000 1.304 98 c CA 0.477 56.782 56.329 -0.040 0.000 2.035 98 c CB 1.061 43.553 42.510 -0.031 0.000 2.673 98 c HN 0.628 nan 8.230 nan 0.000 0.602 99 E N 0.809 120.960 120.200 -0.083 0.000 2.107 99 E HA -0.132 4.211 4.350 -0.011 0.000 0.191 99 E C 1.368 177.868 176.600 -0.167 0.000 0.982 99 E CA 1.359 57.694 56.400 -0.108 0.000 0.809 99 E CB 0.263 29.894 29.700 -0.114 0.000 0.756 99 E HN 0.787 nan 8.360 nan 0.000 0.459 100 Q N -1.357 118.308 119.800 -0.225 0.000 2.489 100 Q HA 0.163 4.497 4.340 -0.011 0.000 0.202 100 Q C -0.417 175.447 176.000 -0.226 0.000 0.853 100 Q CA -0.500 55.069 55.803 -0.390 0.000 0.539 100 Q CB 0.373 28.674 28.738 -0.728 0.000 3.308 100 Q HN 0.061 nan 8.270 nan 0.000 0.362 101 Y N 0.006 120.282 120.300 -0.040 0.000 2.335 101 Y HA 0.432 4.976 4.550 -0.010 0.000 0.323 101 Y C -0.106 175.775 175.900 -0.030 0.000 1.224 101 Y CA -1.730 56.355 58.100 -0.024 0.000 1.241 101 Y CB 1.048 39.502 38.460 -0.010 0.000 1.235 101 Y HN 0.302 nan 8.280 nan 0.000 0.492 102 c N 1.394 120.082 118.600 0.147 0.000 2.547 102 c HA 0.815 5.378 4.570 -0.011 0.000 0.313 102 c C -0.802 173.301 174.090 0.022 0.000 1.191 102 c CA -0.346 56.011 56.329 0.046 0.000 1.474 102 c CB 0.400 42.921 42.510 0.019 0.000 2.081 102 c HN 0.821 nan 8.230 nan 0.000 0.476 103 S N 4.265 119.948 115.700 -0.028 0.000 2.519 103 S HA 0.456 4.920 4.470 -0.011 0.000 0.309 103 S C -1.074 173.454 174.600 -0.119 0.000 1.100 103 S CA -0.480 57.703 58.200 -0.027 0.000 1.059 103 S CB 1.101 64.322 63.200 0.034 0.000 1.008 103 S HN 0.801 nan 8.310 nan 0.000 0.478 104 D N 2.019 122.409 120.400 -0.016 0.000 2.304 104 D HA 0.303 4.937 4.640 -0.011 0.000 0.247 104 D C -0.167 176.236 176.300 0.172 0.000 1.089 104 D CA 0.174 54.171 54.000 -0.004 0.000 0.910 104 D CB 0.721 41.537 40.800 0.027 0.000 1.199 104 D HN 0.598 nan 8.370 nan 0.000 0.426 105 H N -0.720 118.353 119.070 0.006 0.000 2.865 105 H HA 0.230 4.785 4.556 -0.002 0.000 0.372 105 H C -0.195 175.135 175.328 0.004 0.000 1.173 105 H CA -0.934 55.117 56.048 0.005 0.000 1.147 105 H CB 1.662 31.427 29.762 0.006 0.000 1.805 105 H HN 0.147 nan 8.280 nan 0.000 0.553 106 T N 2.226 116.850 114.554 0.117 0.000 2.822 106 T HA 0.228 4.572 4.350 -0.011 0.000 0.288 106 T C 0.865 175.601 174.700 0.060 0.000 0.991 106 T CA 1.154 63.289 62.100 0.059 0.000 1.176 106 T CB -0.247 68.635 68.868 0.023 0.000 0.951 106 T HN 0.909 nan 8.240 nan 0.000 0.526 107 G N 3.746 112.573 108.800 0.044 0.000 2.482 107 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.214 107 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.214 107 G C 0.228 175.148 174.900 0.035 0.000 1.271 107 G CA -0.299 44.822 45.100 0.035 0.000 0.944 107 G HN 0.681 nan 8.290 nan 0.000 0.568 108 T N 1.651 116.221 114.554 0.027 0.000 3.268 108 T HA 0.408 4.751 4.350 -0.011 0.000 0.244 108 T C 0.377 175.086 174.700 0.015 0.000 0.915 108 T CA 0.350 62.460 62.100 0.017 0.000 0.935 108 T CB -0.172 68.702 68.868 0.010 0.000 1.110 108 T HN 0.502 nan 8.240 nan 0.000 0.573 109 K N 2.395 122.816 120.400 0.034 0.000 2.240 109 K HA 0.463 4.777 4.320 -0.011 0.000 0.271 109 K C 0.033 176.592 176.600 -0.068 0.000 1.018 109 K CA -0.848 55.457 56.287 0.031 0.000 0.874 109 K CB 1.356 33.930 32.500 0.123 0.000 1.098 109 K HN 0.001 nan 8.250 nan 0.000 0.458 110 R N 1.710 122.131 120.500 -0.132 0.000 2.670 110 R HA 0.422 4.756 4.340 -0.011 0.000 0.289 110 R C -1.316 174.823 176.300 -0.268 0.000 0.965 110 R CA -0.483 55.478 56.100 -0.232 0.000 0.899 110 R CB 1.916 32.146 30.300 -0.116 0.000 1.173 110 R HN 0.557 nan 8.270 nan 0.000 0.456 111 S N 2.567 118.052 115.700 -0.358 0.000 2.659 111 S HA 0.392 4.856 4.470 -0.011 0.000 0.312 111 S C -0.665 173.879 174.600 -0.093 0.000 1.114 111 S CA -0.503 57.577 58.200 -0.202 0.000 1.063 111 S CB 0.834 63.918 63.200 -0.193 0.000 0.996 111 S HN 0.637 nan 8.310 nan 0.000 0.478 112 c N 3.471 122.044 118.600 -0.045 0.000 2.466 112 c HA 0.656 5.220 4.570 -0.011 0.000 0.379 112 c C 0.897 174.994 174.090 0.011 0.000 1.251 112 c CA -0.678 55.642 56.329 -0.016 0.000 2.263 112 c CB 0.083 42.576 42.510 -0.028 0.000 2.511 112 c HN 0.826 nan 8.230 nan 0.000 0.573 113 R N 0.375 120.897 120.500 0.038 0.000 2.888 113 R HA 0.745 5.079 4.340 -0.011 0.000 0.264 113 R C -1.504 174.796 176.300 -0.001 0.000 1.045 113 R CA -0.446 55.693 56.100 0.064 0.000 0.962 113 R CB 1.642 32.025 30.300 0.138 0.000 1.210 113 R HN 0.729 nan 8.270 nan 0.000 0.479 114 c N 0.003 118.611 118.600 0.013 0.000 2.707 114 c HA 0.411 4.975 4.570 -0.011 0.000 0.313 114 c C -0.009 174.112 174.090 0.052 0.000 1.209 114 c CA -0.869 55.399 56.329 -0.102 0.000 1.635 114 c CB 1.384 43.875 42.510 -0.031 0.000 2.206 114 c HN 0.708 nan 8.230 nan 0.000 0.485 115 H N 1.338 120.324 119.070 -0.140 0.000 2.836 115 H HA 0.074 4.625 4.556 -0.008 0.000 0.368 115 H C 0.409 175.896 175.328 0.266 0.000 1.164 115 H CA 0.844 56.992 56.048 0.168 0.000 1.425 115 H CB 0.627 30.439 29.762 0.084 0.000 1.414 115 H HN 0.752 nan 8.280 nan 0.000 0.614 116 E N 0.390 120.624 120.200 0.057 0.000 2.467 116 E HA -0.008 4.336 4.350 -0.011 0.000 0.264 116 E C 0.655 177.451 176.600 0.327 0.000 1.020 116 E CA 1.120 57.606 56.400 0.143 0.000 0.945 116 E CB 0.081 29.797 29.700 0.028 0.000 0.942 116 E HN 0.893 nan 8.360 nan 0.000 0.449 117 G N 2.320 111.214 108.800 0.156 0.000 2.143 117 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.249 117 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.249 117 G C -0.688 174.105 174.900 -0.179 0.000 0.981 117 G CA 0.489 45.591 45.100 0.003 0.000 0.665 117 G HN 0.464 nan 8.290 nan 0.000 0.528 118 Y N -0.465 119.867 120.300 0.053 0.000 2.588 118 Y HA 0.721 5.264 4.550 -0.011 0.000 0.343 118 Y C 0.235 176.145 175.900 0.016 0.000 1.065 118 Y CA -0.727 57.388 58.100 0.025 0.000 1.038 118 Y CB 2.151 40.621 38.460 0.017 0.000 1.297 118 Y HN 0.131 nan 8.280 nan 0.000 0.467 119 S N 1.468 117.275 115.700 0.179 0.000 2.536 119 S HA 0.486 4.950 4.470 -0.011 0.000 0.287 119 S C -1.584 173.064 174.600 0.079 0.000 1.101 119 S CA -0.624 57.635 58.200 0.098 0.000 0.950 119 S CB 1.589 64.823 63.200 0.057 0.000 1.056 119 S HN 0.517 nan 8.310 nan 0.000 0.481 120 L N 4.113 125.366 121.223 0.050 0.000 2.367 120 L HA 0.420 4.754 4.340 -0.011 0.000 0.275 120 L C -0.483 176.400 176.870 0.023 0.000 1.129 120 L CA 0.185 55.041 54.840 0.026 0.000 0.839 120 L CB 0.036 42.106 42.059 0.018 0.000 1.133 120 L HN 0.595 nan 8.230 nan 0.000 0.453 121 L N 4.524 125.756 121.223 0.016 0.000 2.475 121 L HA 0.257 4.590 4.340 -0.011 0.000 0.253 121 L C 1.636 178.511 176.870 0.008 0.000 1.198 121 L CA 0.019 54.866 54.840 0.013 0.000 0.814 121 L CB 0.548 42.613 42.059 0.010 0.000 1.134 121 L HN 0.854 nan 8.230 nan 0.000 0.478 122 A N 0.414 123.238 122.820 0.007 0.000 2.125 122 A HA -0.174 4.140 4.320 -0.011 0.000 0.219 122 A C 1.516 179.102 177.584 0.003 0.000 1.156 122 A CA 1.406 53.446 52.037 0.006 0.000 0.671 122 A CB -0.706 18.297 19.000 0.005 0.000 0.794 122 A HN 0.917 nan 8.150 nan 0.000 0.459 123 D N -1.769 118.631 120.400 0.000 0.000 2.348 123 D HA 0.179 4.813 4.640 -0.011 0.000 0.216 123 D C 1.282 177.579 176.300 -0.005 0.000 0.970 123 D CA 0.964 54.962 54.000 -0.003 0.000 0.889 123 D CB -0.781 40.016 40.800 -0.005 0.000 0.912 123 D HN 0.747 nan 8.370 nan 0.000 0.524 124 G N -0.330 108.467 108.800 -0.004 0.000 2.162 124 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.260 124 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.260 124 G C 0.935 175.825 174.900 -0.016 0.000 0.976 124 G CA 1.315 46.411 45.100 -0.007 0.000 0.655 124 G HN 0.988 nan 8.290 nan 0.000 0.533 125 V N -4.458 115.445 119.914 -0.019 0.000 3.229 125 V HA 0.531 4.645 4.120 -0.011 0.000 0.239 125 V C 1.197 177.267 176.094 -0.040 0.000 1.390 125 V CA 1.173 63.455 62.300 -0.030 0.000 1.231 125 V CB 0.258 32.065 31.823 -0.027 0.000 1.025 125 V HN 0.414 nan 8.190 nan 0.000 0.461 126 S N 0.824 116.507 115.700 -0.028 0.000 2.580 126 S HA 0.518 4.982 4.470 -0.011 0.000 0.274 126 S C -0.179 174.407 174.600 -0.023 0.000 1.329 126 S CA -0.062 58.120 58.200 -0.029 0.000 1.036 126 S CB 0.998 64.191 63.200 -0.012 0.000 0.919 126 S HN 0.664 nan 8.310 nan 0.000 0.515 127 c N 2.079 120.659 118.600 -0.033 0.000 2.379 127 c HA 0.779 5.342 4.570 -0.011 0.000 0.323 127 c C 0.668 174.839 174.090 0.135 0.000 1.262 127 c CA -0.669 55.666 56.329 0.010 0.000 1.581 127 c CB 1.052 43.466 42.510 -0.160 0.000 2.221 127 c HN 0.835 nan 8.230 nan 0.000 0.497 128 T N 3.621 118.293 114.554 0.196 0.000 2.861 128 T HA 0.511 4.855 4.350 -0.011 0.000 0.287 128 T C -2.862 171.921 174.700 0.138 0.000 1.003 128 T CA -1.374 60.827 62.100 0.169 0.000 0.977 128 T CB 1.294 70.202 68.868 0.067 0.000 0.996 128 T HN 0.362 nan 8.240 nan 0.000 0.448 129 P HA 0.128 nan 4.420 nan 0.000 0.264 129 P C 0.575 177.763 177.300 -0.186 0.000 1.193 129 P CA 0.085 62.985 63.100 -0.334 0.000 0.763 129 P CB 0.504 32.025 31.700 -0.298 0.000 0.810 130 T N -0.977 113.457 114.554 -0.199 0.000 3.054 130 T HA 0.300 4.643 4.350 -0.011 0.000 0.255 130 T C 0.495 175.128 174.700 -0.112 0.000 1.035 130 T CA -0.091 61.946 62.100 -0.105 0.000 0.941 130 T CB -0.404 68.433 68.868 -0.052 0.000 1.026 130 T HN 0.251 nan 8.240 nan 0.000 0.533 131 V N -1.845 117.972 119.914 -0.161 0.000 3.126 131 V HA 0.602 4.716 4.120 -0.011 0.000 0.314 131 V C 1.183 177.162 176.094 -0.192 0.000 1.138 131 V CA -0.991 61.227 62.300 -0.136 0.000 1.034 131 V CB 2.007 33.775 31.823 -0.091 0.000 1.075 131 V HN 0.144 nan 8.190 nan 0.000 0.442 132 E N 0.193 120.255 120.200 -0.230 0.000 2.150 132 E HA -0.075 4.269 4.350 -0.011 0.000 0.193 132 E C -0.247 175.982 176.600 -0.619 0.000 0.985 132 E CA 1.243 57.373 56.400 -0.450 0.000 0.814 132 E CB 0.063 29.422 29.700 -0.568 0.000 0.752 132 E HN 0.761 nan 8.360 nan 0.000 0.466 133 Y N 1.444 121.706 120.300 -0.064 0.000 2.658 133 Y HA 0.334 4.877 4.550 -0.011 0.000 0.362 133 Y C -2.181 173.676 175.900 -0.071 0.000 1.017 133 Y CA -2.830 55.237 58.100 -0.055 0.000 1.134 133 Y CB 0.733 39.176 38.460 -0.028 0.000 1.144 133 Y HN 0.070 nan 8.280 nan 0.000 0.655 134 P HA 0.123 nan 4.420 nan 0.000 0.272 134 P C 0.206 177.533 177.300 0.045 0.000 1.230 134 P CA -0.285 62.742 63.100 -0.121 0.000 0.788 134 P CB 1.161 32.537 31.700 -0.540 0.000 0.949 135 C N -0.689 118.675 119.300 0.106 0.000 2.703 135 C HA 0.554 5.008 4.460 -0.011 0.000 0.411 135 C C 1.649 176.687 174.990 0.079 0.000 1.290 135 C CA 0.503 59.560 59.018 0.066 0.000 2.054 135 C CB -0.965 26.743 27.740 -0.052 0.000 2.732 135 C HN 1.006 nan 8.230 nan 0.000 0.650 136 G N 1.808 110.626 108.800 0.030 0.000 2.166 136 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.260 136 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.260 136 G C -0.242 174.690 174.900 0.053 0.000 0.986 136 G CA 0.907 46.021 45.100 0.024 0.000 0.683 136 G HN 0.986 nan 8.290 nan 0.000 0.527 137 K N -0.172 120.273 120.400 0.076 0.000 2.270 137 K HA 0.738 5.051 4.320 -0.011 0.000 0.255 137 K C 0.132 176.771 176.600 0.065 0.000 0.936 137 K CA -0.740 55.592 56.287 0.075 0.000 0.809 137 K CB 1.134 33.687 32.500 0.088 0.000 1.131 137 K HN 0.157 nan 8.250 nan 0.000 0.427 138 I N 6.488 127.089 120.570 0.052 0.000 2.307 138 I HA 0.209 4.372 4.170 -0.011 0.000 0.287 138 I C -1.694 174.458 176.117 0.058 0.000 1.054 138 I CA -2.230 59.099 61.300 0.047 0.000 1.218 138 I CB 1.380 39.398 38.000 0.030 0.000 1.398 138 I HN 0.480 nan 8.210 nan 0.000 0.475 139 P HA -0.252 nan 4.420 nan 0.000 0.215 139 P C 1.792 179.132 177.300 0.067 0.000 1.163 139 P CA 1.715 64.880 63.100 0.109 0.000 0.894 139 P CB 0.040 31.867 31.700 0.211 0.000 0.791 140 I N -4.440 116.163 120.570 0.054 0.000 2.567 140 I HA -0.168 3.995 4.170 -0.011 0.000 0.257 140 I C 1.819 177.952 176.117 0.026 0.000 1.184 140 I CA 1.637 62.958 61.300 0.036 0.000 1.451 140 I CB -0.834 37.182 38.000 0.026 0.000 1.089 140 I HN -0.073 nan 8.210 nan 0.000 0.441 141 L N 0.353 121.592 121.223 0.026 0.000 2.221 141 L HA 0.064 4.398 4.340 -0.011 0.000 0.202 141 L C 2.723 179.604 176.870 0.019 0.000 1.074 141 L CA 0.453 55.305 54.840 0.020 0.000 0.795 141 L CB -0.556 41.514 42.059 0.018 0.000 0.960 141 L HN 0.124 nan 8.230 nan 0.000 0.458 142 E N 1.135 121.349 120.200 0.023 0.000 2.110 142 E HA -0.208 4.136 4.350 -0.011 0.000 0.193 142 E C 1.949 178.555 176.600 0.010 0.000 0.988 142 E CA 1.242 57.653 56.400 0.017 0.000 0.804 142 E CB -0.065 29.647 29.700 0.020 0.000 0.745 142 E HN 0.455 nan 8.360 nan 0.000 0.458 143 K N 0.397 120.804 120.400 0.013 0.000 2.432 143 K HA 0.036 4.349 4.320 -0.011 0.000 0.196 143 K C 1.250 177.854 176.600 0.007 0.000 1.038 143 K CA 0.050 56.341 56.287 0.007 0.000 0.986 143 K CB 0.216 32.723 32.500 0.012 0.000 0.782 143 K HN -0.036 nan 8.250 nan 0.000 0.485 144 R N 0.000 120.505 120.500 0.009 0.000 2.786 144 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 144 R CA 0.000 56.104 56.100 0.007 0.000 0.921 144 R CB 0.000 30.305 30.300 0.008 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535