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 1afo_1_A DATA FIRST_RESID 62 DATA SEQUENCE VQLAHHFSEP EITLIIFGVM AGVIGTILLI SYGIRRLIKK 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 62 V HA 0.000 4.139 4.120 0.032 0.000 0.244 62 V C 0.000 176.125 176.094 0.051 0.000 1.182 62 V CA 0.000 62.320 62.300 0.034 0.000 1.235 62 V CB 0.000 31.841 31.823 0.030 0.000 1.184 63 Q N 6.677 126.511 119.800 0.056 0.000 2.220 63 Q HA 0.227 4.606 4.340 0.065 0.000 0.205 63 Q C -0.405 175.654 176.000 0.097 0.000 0.865 63 Q CA -0.720 55.122 55.803 0.065 0.000 0.960 63 Q CB 0.247 29.011 28.738 0.044 0.000 1.097 63 Q HN 0.294 8.594 8.270 0.049 0.000 0.493 64 L N -2.009 119.286 121.223 0.121 0.000 5.860 64 L HA -0.372 4.096 4.340 0.213 0.000 0.263 64 L C -1.146 175.817 176.870 0.155 0.000 1.188 64 L CA 1.301 56.250 54.840 0.182 0.000 1.395 64 L CB 0.068 42.257 42.059 0.218 0.000 2.166 64 L HN -0.544 7.670 8.230 0.103 0.078 0.889 65 A N -1.957 120.976 122.820 0.188 0.000 2.683 65 A HA 0.145 4.468 4.320 0.005 0.000 0.207 65 A C -1.225 176.246 177.584 -0.189 0.000 0.945 65 A CA 0.129 52.184 52.037 0.031 0.000 1.233 65 A CB 0.324 19.341 19.000 0.029 0.000 1.227 65 A HN 0.259 8.574 8.150 0.274 0.000 0.470 66 H N -1.813 117.340 119.070 0.140 0.000 2.905 66 H HA 0.257 4.895 4.556 0.138 0.000 0.280 66 H C -1.335 174.133 175.328 0.234 0.000 1.445 66 H CA 0.282 56.408 56.048 0.131 0.000 1.165 66 H CB 2.536 32.316 29.762 0.030 0.000 1.857 66 H HN -0.660 7.766 8.280 0.244 0.000 0.567 67 H N -1.243 117.962 119.070 0.224 0.000 1.795 67 H HA -0.090 4.500 4.556 0.056 0.000 0.115 67 H C -0.217 175.158 175.328 0.078 0.000 1.175 67 H CA 0.657 56.775 56.048 0.116 0.000 0.421 67 H CB 1.026 30.862 29.762 0.123 0.000 0.315 67 H HN 0.221 8.728 8.280 0.378 0.000 0.207 68 F N 1.825 121.880 119.950 0.174 0.000 2.506 68 F HA -0.014 4.570 4.527 0.094 0.000 0.351 68 F C -0.207 175.624 175.800 0.051 0.000 1.136 68 F CA 0.463 58.520 58.000 0.095 0.000 1.298 68 F CB 0.579 39.624 39.000 0.075 0.000 1.145 68 F HN -0.282 8.404 8.300 0.644 0.000 0.593 69 S N 3.601 119.381 115.700 0.133 0.000 3.639 69 S HA -0.266 4.224 4.470 0.034 0.000 0.692 69 S C -1.370 173.232 174.600 0.003 0.000 2.071 69 S CA 0.048 58.290 58.200 0.070 0.000 2.168 69 S CB 0.368 63.634 63.200 0.109 0.000 0.330 69 S HN 0.067 8.414 8.310 0.061 0.000 1.393 70 E N 0.028 120.211 120.200 -0.029 0.000 2.346 70 E HA 0.338 4.622 4.350 -0.109 0.000 0.239 70 E C -2.352 174.193 176.600 -0.092 0.000 0.943 70 E CA -2.875 53.476 56.400 -0.082 0.000 0.751 70 E CB 1.041 30.690 29.700 -0.084 0.000 1.241 70 E HN 0.288 8.639 8.360 -0.015 0.000 0.423 71 P HA -0.031 4.335 4.420 -0.091 0.000 0.263 71 P C -0.104 177.105 177.300 -0.152 0.000 1.247 71 P CA 0.006 63.017 63.100 -0.147 0.000 0.876 71 P CB 0.158 31.701 31.700 -0.261 0.000 0.928 72 E N 6.281 126.422 120.200 -0.097 0.000 2.130 72 E HA -0.452 3.846 4.350 -0.087 0.000 0.196 72 E C 2.245 178.795 176.600 -0.084 0.000 0.998 72 E CA 3.984 60.336 56.400 -0.081 0.000 0.806 72 E CB -0.419 29.251 29.700 -0.049 0.000 0.738 72 E HN 0.286 8.602 8.360 -0.073 0.000 0.459 73 I N -2.673 117.848 120.570 -0.081 0.000 2.179 73 I HA -0.354 3.795 4.170 -0.034 0.000 0.242 73 I C 0.785 176.850 176.117 -0.086 0.000 1.088 73 I CA 3.458 64.722 61.300 -0.061 0.000 1.357 73 I CB -0.435 37.536 38.000 -0.047 0.000 1.051 73 I HN -0.047 8.107 8.210 -0.079 0.008 0.409 74 T N -0.843 113.596 114.554 -0.191 0.000 2.684 74 T HA -0.437 3.819 4.350 -0.157 0.000 0.267 74 T C 1.674 176.168 174.700 -0.343 0.000 1.036 74 T CA 3.675 65.587 62.100 -0.314 0.000 1.148 74 T CB -0.740 67.776 68.868 -0.587 0.000 0.863 74 T HN -0.543 7.493 8.240 -0.214 0.075 0.436 75 L N 1.446 122.488 121.223 -0.302 0.000 2.027 75 L HA -0.304 3.869 4.340 -0.278 0.000 0.206 75 L C 1.685 178.552 176.870 -0.005 0.000 1.074 75 L CA 3.190 57.917 54.840 -0.190 0.000 0.745 75 L CB -0.254 41.716 42.059 -0.149 0.000 0.898 75 L HN -0.365 7.702 8.230 -0.272 0.000 0.433 76 I N -0.325 120.237 120.570 -0.012 0.000 2.163 76 I HA -0.640 3.547 4.170 0.027 0.000 0.243 76 I C 1.909 178.073 176.117 0.077 0.000 1.085 76 I CA 4.790 66.106 61.300 0.027 0.000 1.347 76 I CB -0.106 37.899 38.000 0.007 0.000 1.044 76 I HN 0.072 8.252 8.210 -0.051 0.000 0.408 77 I N -0.114 120.518 120.570 0.103 0.000 2.163 77 I HA -0.640 3.587 4.170 0.096 0.000 0.243 77 I C 1.872 178.135 176.117 0.242 0.000 1.085 77 I CA 4.411 65.805 61.300 0.157 0.000 1.347 77 I CB -0.273 37.839 38.000 0.186 0.000 1.044 77 I HN 0.394 8.526 8.210 0.063 0.116 0.408 78 F N -0.676 119.260 119.950 -0.024 0.000 2.095 78 F HA -0.362 4.158 4.527 -0.011 0.000 0.298 78 F C 2.326 178.118 175.800 -0.013 0.000 1.104 78 F CA 3.027 61.016 58.000 -0.017 0.000 1.232 78 F CB -1.299 37.687 39.000 -0.023 0.000 0.987 78 F HN 0.485 8.922 8.300 0.524 0.178 0.475 79 G N -0.950 107.963 108.800 0.189 0.000 2.446 79 G HA2 -0.384 3.626 3.960 0.085 0.000 0.217 79 G HA3 -0.384 3.619 3.960 0.072 0.000 0.217 79 G C 1.207 176.139 174.900 0.052 0.000 1.168 79 G CA 2.387 47.542 45.100 0.091 0.000 0.771 79 G HN 0.633 8.938 8.290 0.205 0.108 0.551 80 V N 3.172 123.117 119.914 0.051 0.000 2.287 80 V HA -0.467 3.665 4.120 0.020 0.000 0.248 80 V C 2.044 178.141 176.094 0.005 0.000 1.053 80 V CA 3.278 65.594 62.300 0.026 0.000 1.027 80 V CB -0.733 31.107 31.823 0.028 0.000 0.646 80 V HN -0.049 8.184 8.190 0.071 0.000 0.447 81 M N -1.082 118.512 119.600 -0.010 0.000 2.080 81 M HA -0.534 3.916 4.480 -0.051 0.000 0.260 81 M C 2.025 178.292 176.300 -0.055 0.000 1.068 81 M CA 4.289 59.552 55.300 -0.061 0.000 1.109 81 M CB -0.545 31.963 32.600 -0.153 0.000 1.342 81 M HN 0.186 8.421 8.290 0.012 0.062 0.405 82 A N -1.672 121.124 122.820 -0.039 0.000 1.883 82 A HA -0.334 3.962 4.320 -0.041 0.000 0.217 82 A C 1.945 179.523 177.584 -0.010 0.000 1.186 82 A CA 3.418 55.441 52.037 -0.023 0.000 0.624 82 A CB -1.059 17.944 19.000 0.005 0.000 0.822 82 A HN 0.739 8.699 8.150 -0.024 0.176 0.444 83 G N -1.613 107.186 108.800 -0.001 0.000 2.446 83 G HA2 -0.347 3.617 3.960 0.006 0.000 0.217 83 G HA3 -0.347 3.616 3.960 0.006 0.000 0.217 83 G C 1.246 176.145 174.900 -0.003 0.000 1.168 83 G CA 2.183 47.285 45.100 0.003 0.000 0.771 83 G HN 0.008 8.300 8.290 0.005 0.000 0.551 84 V N 3.486 123.394 119.914 -0.009 0.000 2.287 84 V HA -0.464 3.652 4.120 -0.007 0.000 0.248 84 V C 1.912 177.997 176.094 -0.015 0.000 1.053 84 V CA 4.004 66.296 62.300 -0.012 0.000 1.027 84 V CB -0.357 31.455 31.823 -0.019 0.000 0.646 84 V HN -0.286 7.898 8.190 -0.010 0.000 0.447 85 I N -0.814 119.742 120.570 -0.024 0.000 2.163 85 I HA -0.490 3.663 4.170 -0.028 0.000 0.243 85 I C 2.236 178.346 176.117 -0.011 0.000 1.085 85 I CA 3.047 64.332 61.300 -0.025 0.000 1.347 85 I CB -1.708 36.271 38.000 -0.036 0.000 1.044 85 I HN 0.416 8.543 8.210 -0.030 0.064 0.408 86 G N -0.702 108.096 108.800 -0.003 0.000 2.446 86 G HA2 -0.381 3.588 3.960 0.015 0.000 0.217 86 G HA3 -0.381 3.587 3.960 0.013 0.000 0.217 86 G C 1.252 176.162 174.900 0.017 0.000 1.168 86 G CA 2.596 47.703 45.100 0.011 0.000 0.771 86 G HN 0.463 8.750 8.290 -0.005 0.000 0.551 87 T N 4.930 119.490 114.554 0.011 0.000 2.684 87 T HA -0.400 3.962 4.350 0.020 0.000 0.267 87 T C 2.044 176.752 174.700 0.013 0.000 1.036 87 T CA 4.870 66.978 62.100 0.014 0.000 1.148 87 T CB -0.514 68.358 68.868 0.007 0.000 0.863 87 T HN -0.301 7.943 8.240 0.006 0.000 0.436 88 I N 1.153 121.725 120.570 0.002 0.000 2.163 88 I HA -0.531 3.637 4.170 -0.003 0.000 0.243 88 I C 1.548 177.663 176.117 -0.004 0.000 1.085 88 I CA 4.002 65.300 61.300 -0.005 0.000 1.347 88 I CB -0.346 37.645 38.000 -0.016 0.000 1.044 88 I HN 0.041 8.250 8.210 -0.002 0.000 0.408 89 L N 0.218 121.439 121.223 -0.002 0.000 2.012 89 L HA -0.297 4.013 4.340 -0.050 0.000 0.210 89 L C 1.383 178.284 176.870 0.053 0.000 1.073 89 L CA 3.581 58.418 54.840 -0.005 0.000 0.748 89 L CB -0.771 41.294 42.059 0.011 0.000 0.891 89 L HN 0.055 8.284 8.230 -0.001 0.000 0.431 90 L N -0.828 120.444 121.223 0.082 0.000 2.012 90 L HA -0.418 4.043 4.340 0.201 0.000 0.210 90 L C 1.783 178.716 176.870 0.104 0.000 1.073 90 L CA 3.580 58.493 54.840 0.121 0.000 0.748 90 L CB -0.272 41.830 42.059 0.072 0.000 0.891 90 L HN -0.174 8.090 8.230 0.057 0.000 0.431 91 I N -1.639 118.964 120.570 0.055 0.000 2.163 91 I HA -0.735 3.461 4.170 0.044 0.000 0.243 91 I C 1.740 177.880 176.117 0.038 0.000 1.085 91 I CA 4.742 66.066 61.300 0.039 0.000 1.347 91 I CB -0.575 37.435 38.000 0.018 0.000 1.044 91 I HN 0.175 8.409 8.210 0.040 0.000 0.408 92 S N 1.139 116.844 115.700 0.009 0.000 2.359 92 S HA -0.418 4.037 4.470 -0.026 0.000 0.224 92 S C 2.060 176.657 174.600 -0.005 0.000 1.035 92 S CA 3.949 62.128 58.200 -0.035 0.000 1.018 92 S CB -0.200 62.935 63.200 -0.108 0.000 0.876 92 S HN 0.093 8.403 8.310 0.001 0.000 0.448 93 Y N 1.823 122.120 120.300 -0.004 0.000 2.128 93 Y HA -0.413 4.135 4.550 -0.003 0.000 0.284 93 Y C 2.300 178.198 175.900 -0.003 0.000 1.154 93 Y CA 2.805 60.903 58.100 -0.003 0.000 1.149 93 Y CB -0.358 38.100 38.460 -0.003 0.000 0.976 93 Y HN 0.068 8.398 8.280 0.084 0.000 0.505 94 G N -1.020 107.891 108.800 0.185 0.000 2.446 94 G HA2 -0.436 3.576 3.960 0.086 0.000 0.217 94 G HA3 -0.436 3.567 3.960 0.071 0.000 0.217 94 G C 1.055 175.998 174.900 0.072 0.000 1.168 94 G CA 2.103 47.261 45.100 0.097 0.000 0.771 94 G HN 0.236 8.635 8.290 0.181 0.000 0.551 95 I N 2.642 123.246 120.570 0.057 0.000 2.163 95 I HA -0.453 3.734 4.170 0.028 0.000 0.243 95 I C 1.504 177.644 176.117 0.038 0.000 1.085 95 I CA 2.156 63.475 61.300 0.033 0.000 1.347 95 I CB -0.130 37.879 38.000 0.015 0.000 1.044 95 I HN 0.328 8.464 8.210 0.057 0.108 0.408 96 R N -1.389 119.143 120.500 0.053 0.000 2.083 96 R HA -0.374 3.984 4.340 0.031 0.000 0.237 96 R C 2.356 178.696 176.300 0.066 0.000 1.137 96 R CA 3.126 59.260 56.100 0.057 0.000 0.951 96 R CB -0.492 29.857 30.300 0.081 0.000 0.851 96 R HN -0.047 8.257 8.270 0.058 0.000 0.434 97 R N -1.061 119.490 120.500 0.085 0.000 2.083 97 R HA -0.227 4.146 4.340 0.055 0.000 0.237 97 R C 2.005 178.326 176.300 0.035 0.000 1.137 97 R CA 2.539 58.673 56.100 0.057 0.000 0.951 97 R CB 0.070 30.398 30.300 0.048 0.000 0.851 97 R HN -0.263 8.076 8.270 0.115 0.000 0.434 98 L N -1.828 119.415 121.223 0.032 0.000 2.012 98 L HA -0.313 4.037 4.340 0.018 0.000 0.210 98 L C 1.811 178.692 176.870 0.018 0.000 1.073 98 L CA 2.725 57.578 54.840 0.021 0.000 0.748 98 L CB 0.420 42.491 42.059 0.019 0.000 0.891 98 L HN -0.370 7.883 8.230 0.040 0.000 0.431 99 I N -5.035 115.547 120.570 0.020 0.000 5.431 99 I HA -0.141 4.036 4.170 0.012 0.000 0.200 99 I C 0.098 176.225 176.117 0.017 0.000 0.934 99 I CA -0.301 61.008 61.300 0.015 0.000 1.515 99 I CB 0.076 38.083 38.000 0.012 0.000 1.349 99 I HN -0.413 7.811 8.210 0.024 0.000 0.438 100 K N -0.909 119.501 120.400 0.018 0.000 1.929 100 K HA -0.302 4.029 4.320 0.018 0.000 0.545 100 K C -0.713 175.895 176.600 0.014 0.000 1.695 100 K CA 1.370 57.668 56.287 0.019 0.000 1.020 100 K CB 0.064 32.581 32.500 0.028 0.000 1.614 100 K HN -0.045 8.214 8.250 0.016 0.000 0.730 101 K N 0.000 120.408 120.400 0.013 0.000 2.780 101 K HA 0.000 4.326 4.320 0.010 0.000 0.191 101 K CA 0.000 56.293 56.287 0.010 0.000 0.838 101 K CB 0.000 32.505 32.500 0.009 0.000 1.064 101 K HN 0.000 8.259 8.250 0.016 0.000 0.543