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 1zgx_1_B DATA FIRST_RESID 64 DATA SEQUENCE TRGTRRIITG EATQEDYYTG DHYATFSLID KTC 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 64 T HA 0.000 nan 4.350 nan 0.000 0.228 64 T C 0.000 174.685 174.700 -0.025 0.000 1.109 64 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 64 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 65 R N 0.807 121.291 120.500 -0.027 0.000 2.466 65 R HA 0.570 4.956 4.340 0.076 0.000 0.279 65 R C 1.003 177.288 176.300 -0.025 0.000 0.976 65 R CA 0.234 56.324 56.100 -0.017 0.000 1.081 65 R CB -0.455 29.843 30.300 -0.003 0.000 1.215 65 R HN 1.709 nan 8.270 nan 0.000 0.546 66 G N 0.965 109.740 108.800 -0.042 0.000 2.741 66 G HA2 -0.337 3.668 3.960 0.076 0.000 0.222 66 G HA3 -0.337 3.668 3.960 0.076 0.000 0.222 66 G C 0.260 175.115 174.900 -0.075 0.000 1.364 66 G CA 0.025 45.095 45.100 -0.050 0.000 0.866 66 G HN 0.334 nan 8.290 nan 0.000 0.555 67 T N -2.367 112.138 114.554 -0.082 0.000 3.132 67 T HA 0.469 4.865 4.350 0.076 0.000 0.274 67 T C 0.763 175.359 174.700 -0.174 0.000 1.011 67 T CA 0.300 62.328 62.100 -0.120 0.000 0.899 67 T CB 0.130 68.935 68.868 -0.106 0.000 1.089 67 T HN 0.704 nan 8.240 nan 0.000 0.543 68 R N 1.566 121.984 120.500 -0.136 0.000 2.368 68 R HA 0.739 5.124 4.340 0.076 0.000 0.302 68 R C -0.251 175.942 176.300 -0.178 0.000 1.002 68 R CA -0.790 55.195 56.100 -0.192 0.000 0.929 68 R CB 0.917 31.205 30.300 -0.021 0.000 1.073 68 R HN 0.119 nan 8.270 nan 0.000 0.464 69 R N 2.360 122.693 120.500 -0.279 0.000 2.739 69 R HA 0.475 4.861 4.340 0.076 0.000 0.271 69 R C -0.830 175.462 176.300 -0.014 0.000 1.010 69 R CA -0.847 55.204 56.100 -0.081 0.000 0.897 69 R CB 1.616 31.905 30.300 -0.019 0.000 1.236 69 R HN 0.513 nan 8.270 nan 0.000 0.466 70 I N 2.404 123.055 120.570 0.135 0.000 2.474 70 I HA 0.384 4.599 4.170 0.076 0.000 0.294 70 I C -0.153 176.093 176.117 0.215 0.000 1.005 70 I CA -0.969 60.453 61.300 0.204 0.000 1.113 70 I CB 1.675 39.788 38.000 0.190 0.000 1.289 70 I HN 0.221 nan 8.210 nan 0.000 0.436 71 I N 4.719 125.435 120.570 0.243 0.000 2.354 71 I HA 0.240 4.456 4.170 0.076 0.000 0.292 71 I C 0.511 176.726 176.117 0.164 0.000 0.989 71 I CA -0.412 60.984 61.300 0.160 0.000 1.188 71 I CB 1.592 39.603 38.000 0.018 0.000 1.342 71 I HN 0.549 nan 8.210 nan 0.000 0.457 72 T N 2.463 117.077 114.554 0.099 0.000 2.882 72 T HA 0.722 5.117 4.350 0.076 0.000 0.287 72 T C 0.299 175.048 174.700 0.081 0.000 0.992 72 T CA -0.639 61.506 62.100 0.075 0.000 1.076 72 T CB 1.862 70.756 68.868 0.042 0.000 0.961 72 T HN 0.735 nan 8.240 nan 0.000 0.490 73 G N 1.018 109.874 108.800 0.093 0.000 2.613 73 G HA2 0.435 4.440 3.960 0.076 0.000 0.303 73 G HA3 0.435 4.440 3.960 0.076 0.000 0.303 73 G C 0.288 175.204 174.900 0.027 0.000 1.312 73 G CA -0.837 44.307 45.100 0.074 0.000 1.036 73 G HN 0.795 nan 8.290 nan 0.000 0.513 74 E N -0.531 119.680 120.200 0.018 0.000 2.299 74 E HA 0.157 4.552 4.350 0.076 0.000 0.193 74 E C 1.513 178.112 176.600 -0.001 0.000 0.998 74 E CA 0.356 56.760 56.400 0.006 0.000 0.851 74 E CB 0.240 29.941 29.700 0.003 0.000 0.795 74 E HN 0.462 nan 8.360 nan 0.000 0.492 75 A N 1.240 124.059 122.820 -0.002 0.000 2.296 75 A HA 0.197 4.563 4.320 0.076 0.000 0.264 75 A C 0.261 177.832 177.584 -0.022 0.000 1.097 75 A CA -0.395 51.636 52.037 -0.010 0.000 0.811 75 A CB 0.302 19.298 19.000 -0.008 0.000 1.072 75 A HN -0.015 nan 8.150 nan 0.000 0.495 76 T N 2.161 116.702 114.554 -0.022 0.000 2.792 76 T HA 0.252 4.647 4.350 0.076 0.000 0.286 76 T C 0.345 175.021 174.700 -0.040 0.000 0.970 76 T CA 0.936 63.021 62.100 -0.025 0.000 1.187 76 T CB -0.112 68.744 68.868 -0.019 0.000 0.915 76 T HN 0.684 nan 8.240 nan 0.000 0.529 77 Q N -0.182 119.591 119.800 -0.045 0.000 2.452 77 Q HA -0.221 4.164 4.340 0.076 0.000 0.248 77 Q C 0.195 176.129 176.000 -0.110 0.000 0.874 77 Q CA 0.859 56.624 55.803 -0.062 0.000 1.208 77 Q CB -1.134 27.571 28.738 -0.055 0.000 1.569 77 Q HN 0.835 nan 8.270 nan 0.000 0.579 78 E N 1.659 121.789 120.200 -0.117 0.000 1.865 78 E HA 0.065 4.460 4.350 0.076 0.000 0.269 78 E C -0.802 175.637 176.600 -0.268 0.000 1.177 78 E CA 0.009 56.279 56.400 -0.216 0.000 0.932 78 E CB 0.396 30.028 29.700 -0.114 0.000 1.066 78 E HN 0.084 nan 8.360 nan 0.000 0.405 79 D N 3.505 123.684 120.400 -0.369 0.000 2.780 79 D HA 0.216 4.902 4.640 0.076 0.000 0.242 79 D C -1.090 174.993 176.300 -0.361 0.000 1.135 79 D CA -0.408 53.450 54.000 -0.236 0.000 0.859 79 D CB 1.319 42.075 40.800 -0.074 0.000 1.530 79 D HN 0.339 nan 8.370 nan 0.000 0.493 80 Y N 0.632 120.965 120.300 0.055 0.000 2.409 80 Y HA 0.344 4.922 4.550 0.046 0.000 0.343 80 Y C -0.476 175.584 175.900 0.267 0.000 0.973 80 Y CA -1.100 57.071 58.100 0.119 0.000 1.064 80 Y CB 1.663 40.092 38.460 -0.052 0.000 1.207 80 Y HN 0.318 nan 8.280 nan 0.000 0.452 81 Y N 1.561 122.061 120.300 0.333 0.000 2.360 81 Y HA 0.593 5.215 4.550 0.119 0.000 0.337 81 Y C -0.350 175.726 175.900 0.293 0.000 1.039 81 Y CA -0.575 57.680 58.100 0.258 0.000 1.109 81 Y CB 1.781 40.324 38.460 0.138 0.000 1.201 81 Y HN 0.635 nan 8.280 nan 0.000 0.458 82 T N 3.390 117.652 114.554 -0.486 0.000 2.861 82 T HA 0.469 4.864 4.350 0.076 0.000 0.287 82 T C 0.457 174.626 174.700 -0.885 0.000 1.003 82 T CA -0.116 61.651 62.100 -0.555 0.000 0.977 82 T CB 0.884 69.406 68.868 -0.577 0.000 0.996 82 T HN 0.895 nan 8.240 nan 0.000 0.448 83 G N 1.996 110.523 108.800 -0.455 0.000 3.126 83 G HA2 0.197 4.202 3.960 0.076 0.000 0.224 83 G HA3 0.197 4.202 3.960 0.076 0.000 0.224 83 G C 0.246 175.039 174.900 -0.179 0.000 1.142 83 G CA -0.024 44.939 45.100 -0.228 0.000 0.759 83 G HN 0.785 nan 8.290 nan 0.000 0.550 84 D N -2.003 118.255 120.400 -0.237 0.000 2.819 84 D HA 0.057 4.742 4.640 0.076 0.000 0.326 84 D C 0.455 176.640 176.300 -0.191 0.000 1.408 84 D CA -1.072 52.826 54.000 -0.169 0.000 0.811 84 D CB -1.455 39.268 40.800 -0.127 0.000 1.148 84 D HN 0.282 nan 8.370 nan 0.000 0.457 85 H N 1.213 120.019 119.070 -0.440 0.000 2.692 85 H HA -0.309 4.288 4.556 0.068 0.000 0.316 85 H C -0.624 174.388 175.328 -0.527 0.000 1.176 85 H CA 1.345 57.027 56.048 -0.610 0.000 1.142 85 H CB -1.345 28.215 29.762 -0.337 0.000 1.475 85 H HN 0.411 nan 8.280 nan 0.000 0.423 86 Y N -4.351 115.677 120.300 -0.453 0.000 4.936 86 Y HA -0.361 4.223 4.550 0.056 0.000 0.266 86 Y C 1.801 177.366 175.900 -0.558 0.000 0.909 86 Y CA 1.282 58.990 58.100 -0.653 0.000 1.828 86 Y CB -2.145 36.109 38.460 -0.344 0.000 1.283 86 Y HN 0.430 nan 8.280 nan 0.000 0.511 87 A N 0.100 122.749 122.820 -0.284 0.000 1.930 87 A HA 0.161 4.527 4.320 0.076 0.000 0.217 87 A C 1.435 178.890 177.584 -0.214 0.000 1.175 87 A CA 2.038 53.971 52.037 -0.173 0.000 0.627 87 A CB -0.317 18.621 19.000 -0.103 0.000 0.815 87 A HN 0.805 nan 8.150 nan 0.000 0.443 88 T N -4.480 109.869 114.554 -0.342 0.000 2.903 88 T HA 0.685 5.080 4.350 0.076 0.000 0.299 88 T C -0.979 173.458 174.700 -0.437 0.000 1.093 88 T CA -0.721 61.231 62.100 -0.247 0.000 1.002 88 T CB 1.515 70.331 68.868 -0.087 0.000 1.127 88 T HN 0.064 nan 8.240 nan 0.000 0.488 89 F N 0.326 120.301 119.950 0.042 0.000 2.576 89 F HA 0.727 5.262 4.527 0.013 0.000 0.313 89 F C 0.164 176.051 175.800 0.144 0.000 1.078 89 F CA -0.708 57.346 58.000 0.090 0.000 0.921 89 F CB 2.861 41.888 39.000 0.045 0.000 1.232 89 F HN 0.701 nan 8.300 nan 0.000 0.459 90 S N 2.279 118.229 115.700 0.417 0.000 2.513 90 S HA 0.602 5.117 4.470 0.076 0.000 0.299 90 S C -0.702 174.093 174.600 0.324 0.000 1.087 90 S CA -0.730 57.658 58.200 0.313 0.000 1.012 90 S CB 1.603 64.938 63.200 0.225 0.000 1.044 90 S HN 0.462 nan 8.310 nan 0.000 0.485 91 L N 2.736 124.091 121.223 0.220 0.000 2.453 91 L HA 0.274 4.659 4.340 0.076 0.000 0.272 91 L C -0.350 176.531 176.870 0.019 0.000 1.182 91 L CA 0.026 54.883 54.840 0.030 0.000 0.858 91 L CB 0.200 42.241 42.059 -0.030 0.000 1.120 91 L HN 0.552 nan 8.230 nan 0.000 0.474 92 I N 3.122 123.673 120.570 -0.032 0.000 2.352 92 I HA 0.047 4.262 4.170 0.076 0.000 0.290 92 I C 0.063 176.156 176.117 -0.040 0.000 1.036 92 I CA -0.147 61.145 61.300 -0.014 0.000 1.336 92 I CB 0.811 38.812 38.000 0.002 0.000 1.407 92 I HN 0.489 nan 8.210 nan 0.000 0.497 93 D N 7.086 127.470 120.400 -0.027 0.000 2.441 93 D HA 0.102 4.788 4.640 0.076 0.000 0.221 93 D C 0.717 177.000 176.300 -0.028 0.000 1.156 93 D CA -0.237 53.747 54.000 -0.028 0.000 0.896 93 D CB 0.850 41.639 40.800 -0.018 0.000 1.028 93 D HN 0.398 nan 8.370 nan 0.000 0.509 94 K N 1.062 121.444 120.400 -0.030 0.000 2.555 94 K HA -0.040 4.325 4.320 0.076 0.000 0.193 94 K C 1.504 178.092 176.600 -0.021 0.000 1.032 94 K CA 0.757 57.029 56.287 -0.025 0.000 1.004 94 K CB 0.164 32.649 32.500 -0.024 0.000 0.804 94 K HN 0.383 nan 8.250 nan 0.000 0.496 95 T N -2.360 112.182 114.554 -0.020 0.000 3.086 95 T HA 0.114 4.509 4.350 0.076 0.000 0.250 95 T C 0.750 175.441 174.700 -0.015 0.000 1.074 95 T CA -0.415 61.675 62.100 -0.016 0.000 0.988 95 T CB -0.738 68.121 68.868 -0.015 0.000 0.988 95 T HN 0.303 nan 8.240 nan 0.000 0.530 96 C N 0.000 119.289 119.300 -0.018 0.000 2.653 96 C HA 0.000 4.505 4.460 0.076 0.000 0.325 96 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 96 C CB 0.000 27.731 27.740 -0.014 0.000 2.134 96 C HN 0.000 nan 8.230 nan 0.000 0.568