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 3a02_1_A DATA FIRST_RESID 91 DATA SEQUENCE TFTSFQLEEL EKAFSRTHYP DVFTREELAM KIGLTEARIQ VWFQNRRAKW DATA SEQUENCE R 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 91 T HA 0.000 nan 4.350 nan 0.000 0.228 91 T C 0.000 174.523 174.700 -0.296 0.000 1.109 91 T CA 0.000 61.957 62.100 -0.239 0.000 1.349 91 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 92 F N 3.635 123.514 119.950 -0.118 0.000 2.572 92 F HA 0.330 4.852 4.527 -0.008 0.000 0.370 92 F C 1.971 177.629 175.800 -0.236 0.000 1.103 92 F CA 0.118 57.995 58.000 -0.207 0.000 1.286 92 F CB 0.563 39.430 39.000 -0.221 0.000 1.105 92 F HN 0.616 nan 8.300 nan 0.000 0.583 93 T N -0.982 113.454 114.554 -0.197 0.000 2.766 93 T HA 0.101 4.446 4.350 -0.008 0.000 0.295 93 T C 1.248 175.790 174.700 -0.264 0.000 1.024 93 T CA -0.525 61.393 62.100 -0.304 0.000 1.018 93 T CB 0.997 69.459 68.868 -0.677 0.000 1.002 93 T HN 0.542 nan 8.240 nan 0.000 0.532 94 S N 0.634 116.249 115.700 -0.140 0.000 2.368 94 S HA -0.059 4.407 4.470 -0.008 0.000 0.225 94 S C 1.548 176.116 174.600 -0.054 0.000 1.030 94 S CA 1.630 59.797 58.200 -0.054 0.000 0.999 94 S CB -0.813 62.405 63.200 0.030 0.000 0.844 94 S HN 0.827 nan 8.310 nan 0.000 0.459 95 F N 1.787 121.730 119.950 -0.013 0.000 2.234 95 F HA -0.008 4.514 4.527 -0.007 0.000 0.299 95 F C 2.192 177.959 175.800 -0.054 0.000 1.087 95 F CA 0.777 58.761 58.000 -0.026 0.000 1.340 95 F CB -0.897 38.093 39.000 -0.018 0.000 1.031 95 F HN 0.092 nan 8.300 nan 0.000 0.500 96 Q N 0.556 120.013 119.800 -0.572 0.000 2.046 96 Q HA -0.122 4.213 4.340 -0.008 0.000 0.200 96 Q C 2.255 178.036 176.000 -0.366 0.000 0.975 96 Q CA 1.592 57.168 55.803 -0.378 0.000 0.836 96 Q CB -0.443 28.062 28.738 -0.388 0.000 0.896 96 Q HN 0.474 nan 8.270 nan 0.000 0.428 97 L N 1.268 122.284 121.223 -0.344 0.000 2.046 97 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 97 L C 2.144 178.862 176.870 -0.253 0.000 1.077 97 L CA 1.948 56.554 54.840 -0.391 0.000 0.747 97 L CB -0.526 41.410 42.059 -0.205 0.000 0.896 97 L HN 0.234 nan 8.230 nan 0.000 0.432 98 E N -0.883 119.246 120.200 -0.118 0.000 2.058 98 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 98 E C 1.913 178.487 176.600 -0.043 0.000 0.997 98 E CA 1.417 57.795 56.400 -0.036 0.000 0.801 98 E CB -0.005 29.709 29.700 0.024 0.000 0.746 98 E HN 0.477 nan 8.360 nan 0.000 0.450 99 E N 0.425 120.589 120.200 -0.060 0.000 2.106 99 E HA -0.155 4.190 4.350 -0.008 0.000 0.192 99 E C 2.310 178.852 176.600 -0.098 0.000 0.984 99 E CA 0.684 57.059 56.400 -0.040 0.000 0.806 99 E CB -0.182 29.517 29.700 -0.003 0.000 0.750 99 E HN 0.405 nan 8.360 nan 0.000 0.458 100 L N 0.817 121.845 121.223 -0.326 0.000 2.046 100 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 100 L C 2.375 179.158 176.870 -0.145 0.000 1.077 100 L CA 1.246 55.744 54.840 -0.569 0.000 0.747 100 L CB -0.305 40.743 42.059 -1.685 0.000 0.896 100 L HN 0.090 nan 8.230 nan 0.000 0.432 101 E N 0.029 120.196 120.200 -0.055 0.000 2.106 101 E HA -0.211 4.134 4.350 -0.008 0.000 0.192 101 E C 2.174 178.912 176.600 0.230 0.000 0.984 101 E CA 0.927 57.467 56.400 0.234 0.000 0.806 101 E CB 0.034 29.845 29.700 0.185 0.000 0.750 101 E HN 0.415 nan 8.360 nan 0.000 0.458 102 K N 0.654 121.130 120.400 0.128 0.000 2.057 102 K HA -0.134 4.182 4.320 -0.008 0.000 0.207 102 K C 2.179 178.865 176.600 0.144 0.000 1.049 102 K CA 1.160 57.517 56.287 0.116 0.000 0.931 102 K CB -0.129 32.414 32.500 0.071 0.000 0.714 102 K HN 0.040 nan 8.250 nan 0.000 0.440 103 A N 0.865 123.794 122.820 0.182 0.000 1.902 103 A HA -0.166 4.150 4.320 -0.008 0.000 0.217 103 A C 1.974 179.710 177.584 0.253 0.000 1.181 103 A CA 1.131 53.286 52.037 0.198 0.000 0.623 103 A CB -0.665 18.496 19.000 0.269 0.000 0.818 103 A HN 0.298 nan 8.150 nan 0.000 0.443 104 F N 1.286 121.382 119.950 0.244 0.000 2.216 104 F HA -0.098 4.424 4.527 -0.009 0.000 0.300 104 F C 2.443 178.341 175.800 0.163 0.000 1.085 104 F CA 1.489 59.632 58.000 0.238 0.000 1.326 104 F CB -0.243 38.994 39.000 0.395 0.000 1.027 104 F HN 0.184 nan 8.300 nan 0.000 0.497 105 S N -0.379 115.442 115.700 0.201 0.000 2.481 105 S HA -0.054 4.411 4.470 -0.008 0.000 0.231 105 S C 1.924 176.503 174.600 -0.035 0.000 0.996 105 S CA 0.521 58.754 58.200 0.055 0.000 0.942 105 S CB -0.138 63.122 63.200 0.099 0.000 0.768 105 S HN 0.389 nan 8.310 nan 0.000 0.520 106 R N 0.216 120.706 120.500 -0.018 0.000 2.100 106 R HA 0.136 4.471 4.340 -0.008 0.000 0.220 106 R C 0.657 176.885 176.300 -0.119 0.000 1.091 106 R CA 0.859 56.926 56.100 -0.054 0.000 0.986 106 R CB 0.158 30.448 30.300 -0.017 0.000 0.888 106 R HN 0.202 nan 8.270 nan 0.000 0.444 107 T N -1.494 112.973 114.554 -0.144 0.000 3.159 107 T HA 0.137 4.483 4.350 -0.008 0.000 0.343 107 T C -0.295 174.256 174.700 -0.247 0.000 1.364 107 T CA -0.673 61.310 62.100 -0.195 0.000 1.102 107 T CB 1.134 69.942 68.868 -0.100 0.000 1.263 107 T HN 0.261 nan 8.240 nan 0.000 0.477 108 H N 2.579 121.322 119.070 -0.545 0.000 2.559 108 H HA 0.108 4.659 4.556 -0.009 0.000 0.273 108 H C -0.330 174.585 175.328 -0.687 0.000 1.000 108 H CA 0.482 56.017 56.048 -0.856 0.000 1.195 108 H CB 0.282 29.390 29.762 -1.091 0.000 1.368 108 H HN 0.453 nan 8.280 nan 0.000 0.592 109 Y N 1.046 121.282 120.300 -0.107 0.000 2.495 109 Y HA 0.223 4.767 4.550 -0.009 0.000 0.362 109 Y C -2.203 173.605 175.900 -0.152 0.000 0.956 109 Y CA -2.561 55.484 58.100 -0.092 0.000 1.127 109 Y CB 0.484 38.909 38.460 -0.057 0.000 1.173 109 Y HN 0.079 nan 8.280 nan 0.000 0.639 110 P HA 0.031 nan 4.420 nan 0.000 0.271 110 P C -0.265 176.987 177.300 -0.081 0.000 1.216 110 P CA -0.038 62.940 63.100 -0.203 0.000 0.771 110 P CB 1.381 32.808 31.700 -0.454 0.000 0.864 111 D N 1.186 121.570 120.400 -0.026 0.000 2.414 111 D HA -0.051 4.585 4.640 -0.008 0.000 0.251 111 D C 1.151 177.468 176.300 0.028 0.000 1.252 111 D CA -0.687 53.320 54.000 0.012 0.000 0.999 111 D CB 0.009 40.817 40.800 0.013 0.000 1.093 111 D HN 0.079 nan 8.370 nan 0.000 0.515 112 V N 0.032 119.970 119.914 0.040 0.000 2.515 112 V HA -0.186 3.930 4.120 -0.008 0.000 0.250 112 V C 2.235 178.357 176.094 0.047 0.000 1.058 112 V CA 1.442 63.773 62.300 0.052 0.000 1.064 112 V CB -0.540 31.312 31.823 0.049 0.000 0.675 112 V HN 0.501 nan 8.190 nan 0.000 0.461 113 F N -0.382 119.588 119.950 0.034 0.000 2.134 113 F HA -0.166 4.356 4.527 -0.008 0.000 0.299 113 F C 2.674 178.495 175.800 0.036 0.000 1.097 113 F CA 1.693 59.712 58.000 0.031 0.000 1.264 113 F CB -1.732 37.280 39.000 0.021 0.000 1.001 113 F HN 0.422 nan 8.300 nan 0.000 0.479 114 T N -0.819 113.753 114.554 0.031 0.000 2.746 114 T HA -0.177 4.168 4.350 -0.008 0.000 0.267 114 T C 1.944 176.686 174.700 0.070 0.000 1.039 114 T CA 1.486 63.607 62.100 0.036 0.000 1.142 114 T CB -0.388 68.485 68.868 0.009 0.000 0.866 114 T HN 0.345 nan 8.240 nan 0.000 0.444 115 R N 0.682 121.236 120.500 0.090 0.000 2.081 115 R HA -0.090 4.245 4.340 -0.008 0.000 0.235 115 R C 2.549 178.916 176.300 0.111 0.000 1.131 115 R CA 1.435 57.629 56.100 0.156 0.000 0.960 115 R CB -0.229 30.183 30.300 0.187 0.000 0.856 115 R HN 0.354 nan 8.270 nan 0.000 0.436 116 E N 1.020 121.267 120.200 0.078 0.000 2.072 116 E HA -0.158 4.187 4.350 -0.008 0.000 0.191 116 E C 1.757 178.388 176.600 0.052 0.000 0.985 116 E CA 1.203 57.639 56.400 0.059 0.000 0.801 116 E CB 0.099 29.827 29.700 0.047 0.000 0.750 116 E HN 0.166 nan 8.360 nan 0.000 0.452 117 E N 0.309 120.538 120.200 0.049 0.000 2.077 117 E HA -0.173 4.173 4.350 -0.008 0.000 0.193 117 E C 2.297 178.925 176.600 0.048 0.000 0.989 117 E CA 0.828 57.253 56.400 0.042 0.000 0.800 117 E CB -0.307 29.415 29.700 0.036 0.000 0.746 117 E HN 0.369 nan 8.360 nan 0.000 0.452 118 L N 0.575 121.836 121.223 0.063 0.000 2.017 118 L HA -0.187 4.148 4.340 -0.008 0.000 0.208 118 L C 2.582 179.482 176.870 0.050 0.000 1.073 118 L CA 1.217 56.095 54.840 0.063 0.000 0.745 118 L CB -0.511 41.604 42.059 0.093 0.000 0.894 118 L HN 0.075 nan 8.230 nan 0.000 0.432 119 A N -0.498 122.354 122.820 0.054 0.000 1.883 119 A HA -0.263 4.052 4.320 -0.008 0.000 0.217 119 A C 2.310 179.919 177.584 0.041 0.000 1.186 119 A CA 1.840 53.902 52.037 0.043 0.000 0.624 119 A CB -0.446 18.582 19.000 0.046 0.000 0.822 119 A HN 0.298 nan 8.150 nan 0.000 0.444 120 M N -0.590 119.034 119.600 0.039 0.000 2.086 120 M HA -0.137 4.338 4.480 -0.008 0.000 0.261 120 M C 2.199 178.521 176.300 0.037 0.000 1.067 120 M CA 2.099 57.419 55.300 0.033 0.000 1.116 120 M CB -1.015 31.602 32.600 0.027 0.000 1.348 120 M HN 0.601 nan 8.290 nan 0.000 0.407 121 K N 0.906 121.330 120.400 0.041 0.000 2.057 121 K HA -0.132 4.183 4.320 -0.008 0.000 0.206 121 K C 1.722 178.365 176.600 0.073 0.000 1.050 121 K CA 1.359 57.671 56.287 0.041 0.000 0.935 121 K CB -0.132 32.391 32.500 0.040 0.000 0.715 121 K HN 0.503 nan 8.250 nan 0.000 0.439 122 I N -3.698 116.934 120.570 0.103 0.000 3.883 122 I HA 0.328 4.493 4.170 -0.008 0.000 0.326 122 I C 0.638 176.873 176.117 0.197 0.000 1.283 122 I CA 0.461 61.882 61.300 0.202 0.000 1.161 122 I CB 0.547 38.637 38.000 0.150 0.000 1.012 122 I HN 0.285 nan 8.210 nan 0.000 0.421 123 G N 2.323 111.189 108.800 0.110 0.000 2.160 123 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.244 123 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.244 123 G C -0.256 174.668 174.900 0.041 0.000 1.022 123 G CA 0.388 45.538 45.100 0.083 0.000 0.741 123 G HN 0.431 nan 8.290 nan 0.000 0.508 124 L N 0.118 121.357 121.223 0.026 0.000 2.301 124 L HA 0.736 5.071 4.340 -0.008 0.000 0.264 124 L C 1.198 178.075 176.870 0.013 0.000 1.016 124 L CA -0.694 54.148 54.840 0.002 0.000 0.821 124 L CB 1.921 43.982 42.059 0.002 0.000 1.346 124 L HN 0.319 nan 8.230 nan 0.000 0.429 125 T N -3.387 111.172 114.554 0.009 0.000 2.899 125 T HA 0.033 4.379 4.350 -0.008 0.000 0.295 125 T C 0.859 175.581 174.700 0.037 0.000 1.033 125 T CA -0.472 61.641 62.100 0.021 0.000 1.084 125 T CB 1.390 70.267 68.868 0.016 0.000 0.979 125 T HN 0.722 nan 8.240 nan 0.000 0.532 126 E N 1.167 121.395 120.200 0.047 0.000 2.153 126 E HA -0.177 4.168 4.350 -0.008 0.000 0.194 126 E C 2.092 178.740 176.600 0.079 0.000 0.988 126 E CA 1.473 57.914 56.400 0.069 0.000 0.811 126 E CB -0.591 29.151 29.700 0.069 0.000 0.746 126 E HN 0.836 nan 8.360 nan 0.000 0.466 127 A N 0.756 123.614 122.820 0.062 0.000 1.898 127 A HA -0.131 4.184 4.320 -0.008 0.000 0.216 127 A C 2.516 180.144 177.584 0.074 0.000 1.181 127 A CA 1.336 53.412 52.037 0.065 0.000 0.620 127 A CB -0.514 18.514 19.000 0.047 0.000 0.819 127 A HN 0.194 nan 8.150 nan 0.000 0.442 128 R N -0.539 119.999 120.500 0.063 0.000 2.081 128 R HA -0.025 4.310 4.340 -0.008 0.000 0.235 128 R C 2.096 178.472 176.300 0.127 0.000 1.131 128 R CA 1.462 57.614 56.100 0.087 0.000 0.960 128 R CB -1.238 29.090 30.300 0.047 0.000 0.856 128 R HN 0.749 nan 8.270 nan 0.000 0.436 129 I N 0.557 121.169 120.570 0.070 0.000 2.252 129 I HA -0.283 3.883 4.170 -0.008 0.000 0.245 129 I C 3.011 179.154 176.117 0.042 0.000 1.102 129 I CA 1.725 63.003 61.300 -0.037 0.000 1.385 129 I CB -0.448 37.544 38.000 -0.013 0.000 1.064 129 I HN 0.349 nan 8.210 nan 0.000 0.414 130 Q N 0.780 120.682 119.800 0.170 0.000 2.061 130 Q HA -0.201 4.135 4.340 -0.008 0.000 0.204 130 Q C 2.311 178.424 176.000 0.188 0.000 0.984 130 Q CA 2.096 58.048 55.803 0.248 0.000 0.846 130 Q CB 0.043 28.887 28.738 0.176 0.000 0.902 130 Q HN 0.349 nan 8.270 nan 0.000 0.421 131 V N -0.128 119.863 119.914 0.129 0.000 2.407 131 V HA -0.234 3.881 4.120 -0.008 0.000 0.248 131 V C 1.776 177.910 176.094 0.066 0.000 1.055 131 V CA 1.850 64.206 62.300 0.093 0.000 1.049 131 V CB -0.810 31.062 31.823 0.082 0.000 0.662 131 V HN 0.582 nan 8.190 nan 0.000 0.455 132 W N 0.425 121.631 121.300 -0.158 0.000 2.335 132 W HA -0.228 4.429 4.660 -0.005 0.000 0.311 132 W C 2.209 178.478 176.519 -0.417 0.000 1.213 132 W CA 1.824 58.967 57.345 -0.336 0.000 1.274 132 W CB -0.401 28.723 29.460 -0.560 0.000 1.148 132 W HN 0.251 nan 8.180 nan 0.000 0.498 133 F N 0.567 120.575 119.950 0.096 0.000 2.134 133 F HA -0.284 4.237 4.527 -0.009 0.000 0.299 133 F C 2.625 178.278 175.800 -0.245 0.000 1.097 133 F CA 1.914 59.830 58.000 -0.141 0.000 1.264 133 F CB -0.956 38.081 39.000 0.062 0.000 1.001 133 F HN -0.077 nan 8.300 nan 0.000 0.479 134 Q N 0.155 119.984 119.800 0.050 0.000 2.061 134 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 134 Q C 1.892 177.829 176.000 -0.106 0.000 0.984 134 Q CA 1.664 57.463 55.803 -0.006 0.000 0.846 134 Q CB -0.306 28.451 28.738 0.031 0.000 0.902 134 Q HN 0.361 nan 8.270 nan 0.000 0.421 135 N N 0.007 118.591 118.700 -0.193 0.000 2.188 135 N HA -0.092 4.644 4.740 -0.008 0.000 0.184 135 N C 1.564 176.855 175.510 -0.366 0.000 1.018 135 N CA 0.872 53.774 53.050 -0.246 0.000 0.858 135 N CB -0.101 38.229 38.487 -0.262 0.000 0.989 135 N HN 0.121 nan 8.380 nan 0.000 0.426 136 R N 1.039 121.150 120.500 -0.650 0.000 2.092 136 R HA 0.087 4.422 4.340 -0.008 0.000 0.231 136 R C 2.091 178.212 176.300 -0.298 0.000 1.119 136 R CA 0.640 56.288 56.100 -0.753 0.000 0.970 136 R CB -0.291 29.043 30.300 -1.611 0.000 0.864 136 R HN 0.352 nan 8.270 nan 0.000 0.440 137 R N 0.119 120.512 120.500 -0.178 0.000 2.081 137 R HA -0.033 4.303 4.340 -0.008 0.000 0.235 137 R C 2.239 178.582 176.300 0.071 0.000 1.131 137 R CA 1.382 57.484 56.100 0.003 0.000 0.960 137 R CB -0.336 29.927 30.300 -0.061 0.000 0.856 137 R HN 0.154 nan 8.270 nan 0.000 0.436 138 A N 1.489 124.310 122.820 0.002 0.000 1.902 138 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 138 A C 1.918 179.521 177.584 0.032 0.000 1.181 138 A CA 1.197 53.248 52.037 0.024 0.000 0.623 138 A CB -0.180 18.812 19.000 -0.012 0.000 0.818 138 A HN 0.066 nan 8.150 nan 0.000 0.443 139 K N -0.978 119.419 120.400 -0.005 0.000 2.057 139 K HA -0.166 4.149 4.320 -0.008 0.000 0.207 139 K C 1.935 178.588 176.600 0.087 0.000 1.049 139 K CA 1.177 57.464 56.287 0.000 0.000 0.931 139 K CB -0.468 31.995 32.500 -0.063 0.000 0.714 139 K HN 0.848 nan 8.250 nan 0.000 0.440 140 W N 2.918 124.188 121.300 -0.050 0.000 2.355 140 W HA -0.149 4.512 4.660 0.001 0.000 0.309 140 W C 0.711 177.240 176.519 0.017 0.000 1.206 140 W CA 1.069 58.414 57.345 -0.000 0.000 1.284 140 W CB 0.004 29.471 29.460 0.011 0.000 1.145 140 W HN -0.012 nan 8.180 nan 0.000 0.502 141 R N 0.000 120.647 120.500 0.245 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 141 R CA 0.000 56.182 56.100 0.137 0.000 0.921 141 R CB 0.000 30.400 30.300 0.167 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535