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 2xa6_1_A DATA FIRST_RESID 99 DATA SEQUENCE PENKYLPELM AEKDSLDPSF THAMQLLTAE IEKIQKG 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 99 P HA 0.000 4.409 4.420 -0.019 0.000 0.216 99 P C 0.000 177.341 177.300 0.068 0.000 1.155 99 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 99 P CB 0.000 31.708 31.700 0.013 0.000 0.726 100 E N 3.897 124.142 120.200 0.075 0.000 2.118 100 E HA -0.363 4.170 4.350 0.306 0.000 0.195 100 E C 1.929 178.612 176.600 0.138 0.000 0.992 100 E CA 3.319 59.816 56.400 0.162 0.000 0.804 100 E CB -0.092 29.672 29.700 0.106 0.000 0.741 100 E HN 0.543 8.924 8.360 0.035 0.000 0.458 101 N N -1.852 116.896 118.700 0.080 0.000 2.166 101 N HA -0.223 4.545 4.740 0.047 0.000 0.186 101 N C 1.089 176.633 175.510 0.056 0.000 1.019 101 N CA 2.368 55.451 53.050 0.054 0.000 0.856 101 N CB 0.022 38.530 38.487 0.035 0.000 0.993 101 N HN 0.057 8.464 8.380 0.063 0.010 0.426 102 K N -1.326 119.119 120.400 0.076 0.000 2.284 102 K HA -0.117 4.230 4.320 0.044 0.000 0.198 102 K C 1.540 178.205 176.600 0.107 0.000 1.048 102 K CA 1.406 57.735 56.287 0.070 0.000 0.987 102 K CB 0.720 33.257 32.500 0.061 0.000 0.800 102 K HN -0.607 7.692 8.250 0.082 0.000 0.486 103 Y N 2.159 122.457 120.300 -0.003 0.000 2.224 103 Y HA -0.236 4.555 4.550 -0.005 -0.244 0.289 103 Y C 1.797 177.695 175.900 -0.004 0.000 1.146 103 Y CA 2.238 60.335 58.100 -0.004 0.000 1.182 103 Y CB -0.140 38.318 38.460 -0.004 0.000 0.983 103 Y HN 0.290 8.538 8.280 0.239 0.176 0.524 104 L N 0.002 121.187 121.223 -0.062 0.000 1.994 104 L HA -0.253 3.919 4.340 -0.280 0.000 0.208 104 L C -0.930 175.858 176.870 -0.136 0.000 1.071 104 L CA 4.869 59.619 54.840 -0.149 0.000 0.745 104 L CB -2.531 39.502 42.059 -0.043 0.000 0.892 104 L HN 0.126 8.373 8.230 0.067 0.023 0.431 105 P HA -0.218 4.169 4.420 -0.054 0.000 0.220 105 P C 2.154 179.414 177.300 -0.067 0.000 1.148 105 P CA 2.793 65.860 63.100 -0.054 0.000 0.803 105 P CB -0.804 30.881 31.700 -0.024 0.000 0.782 106 E N -0.306 119.849 120.200 -0.075 0.000 2.051 106 E HA -0.329 3.996 4.350 -0.040 0.000 0.192 106 E C 2.590 179.116 176.600 -0.123 0.000 0.991 106 E CA 3.188 59.546 56.400 -0.070 0.000 0.799 106 E CB -0.478 29.209 29.700 -0.022 0.000 0.748 106 E HN -0.667 7.638 8.360 -0.063 0.017 0.449 107 L N -1.442 119.641 121.223 -0.233 0.000 2.017 107 L HA -0.370 3.845 4.340 -0.208 0.000 0.208 107 L C 2.373 179.161 176.870 -0.137 0.000 1.073 107 L CA 3.069 57.766 54.840 -0.239 0.000 0.745 107 L CB -0.176 41.661 42.059 -0.370 0.000 0.894 107 L HN -0.195 7.766 8.230 -0.302 0.087 0.432 108 M N -2.463 117.067 119.600 -0.116 0.000 2.159 108 M HA -0.242 4.198 4.480 -0.067 0.000 0.263 108 M C 1.890 178.157 176.300 -0.055 0.000 1.063 108 M CA 3.512 58.768 55.300 -0.073 0.000 1.110 108 M CB -0.463 32.101 32.600 -0.059 0.000 1.374 108 M HN -0.005 8.205 8.290 -0.133 0.000 0.411 109 A N 0.712 123.500 122.820 -0.055 0.000 1.873 109 A HA -0.307 3.993 4.320 -0.032 0.000 0.215 109 A C 1.966 179.526 177.584 -0.041 0.000 1.186 109 A CA 3.118 55.131 52.037 -0.040 0.000 0.616 109 A CB -0.684 18.296 19.000 -0.034 0.000 0.823 109 A HN 0.096 8.196 8.150 -0.065 0.011 0.442 110 E N -1.623 118.546 120.200 -0.051 0.000 2.077 110 E HA -0.440 3.881 4.350 -0.048 0.000 0.193 110 E C 2.231 178.801 176.600 -0.050 0.000 0.989 110 E CA 3.048 59.417 56.400 -0.052 0.000 0.800 110 E CB -0.103 29.562 29.700 -0.058 0.000 0.746 110 E HN -0.140 8.183 8.360 -0.061 0.000 0.452 111 K N -0.204 120.165 120.400 -0.051 0.000 2.009 111 K HA -0.316 3.984 4.320 -0.033 0.000 0.210 111 K C 2.695 179.280 176.600 -0.024 0.000 1.049 111 K CA 3.262 59.526 56.287 -0.037 0.000 0.929 111 K CB -0.148 32.327 32.500 -0.041 0.000 0.714 111 K HN 0.235 8.332 8.250 -0.062 0.115 0.440 112 D N -3.651 116.734 120.400 -0.024 0.000 2.363 112 D HA -0.018 4.617 4.640 -0.009 0.000 0.220 112 D C 0.287 176.580 176.300 -0.011 0.000 0.994 112 D CA 2.106 56.097 54.000 -0.015 0.000 0.890 112 D CB 0.106 40.897 40.800 -0.016 0.000 0.906 112 D HN -0.004 8.242 8.370 -0.032 0.106 0.530 113 S N -1.977 113.713 115.700 -0.018 0.000 2.502 113 S HA 0.008 4.473 4.470 -0.008 0.000 0.215 113 S C -0.185 174.405 174.600 -0.016 0.000 1.009 113 S CA 0.716 58.907 58.200 -0.016 0.000 0.908 113 S CB 1.292 64.478 63.200 -0.023 0.000 0.801 113 S HN -0.786 7.330 8.310 -0.025 0.179 0.505 114 L N 2.978 124.187 121.223 -0.023 0.000 2.426 114 L HA -0.053 4.246 4.340 -0.069 0.000 0.271 114 L C -1.169 175.723 176.870 0.038 0.000 1.169 114 L CA 0.453 55.273 54.840 -0.033 0.000 0.836 114 L CB 1.030 43.055 42.059 -0.057 0.000 1.112 114 L HN -0.631 7.471 8.230 -0.024 0.113 0.465 115 D N 3.734 124.197 120.400 0.105 0.000 2.390 115 D HA 0.102 4.818 4.640 0.125 0.000 0.249 115 D C -0.128 176.328 176.300 0.259 0.000 1.144 115 D CA -2.053 52.075 54.000 0.214 0.000 0.880 115 D CB 1.295 42.307 40.800 0.354 0.000 1.182 115 D HN -0.023 8.372 8.370 0.042 0.000 0.451 116 P HA -0.150 4.318 4.420 0.081 0.000 0.225 116 P C 0.649 177.972 177.300 0.039 0.000 1.148 116 P CA 1.284 64.430 63.100 0.077 0.000 0.779 116 P CB 0.181 31.900 31.700 0.031 0.000 0.780 117 S N -0.458 115.242 115.700 -0.001 0.000 2.442 117 S HA -0.184 4.194 4.470 -0.153 0.000 0.236 117 S C 0.195 174.604 174.600 -0.319 0.000 1.007 117 S CA 1.985 60.067 58.200 -0.197 0.000 0.965 117 S CB -0.026 62.982 63.200 -0.321 0.000 0.773 117 S HN 0.122 8.799 8.310 0.058 -0.332 0.504 118 F N 2.422 122.346 119.950 -0.045 0.000 2.499 118 F HA 0.234 4.724 4.527 -0.061 0.000 0.353 118 F C 0.044 175.801 175.800 -0.071 0.000 1.196 118 F CA -0.920 57.050 58.000 -0.049 0.000 1.244 118 F CB -1.263 37.727 39.000 -0.017 0.000 1.577 118 F HN -0.427 8.021 8.300 0.314 0.041 0.614 119 T N 5.177 119.698 114.554 -0.056 0.000 2.652 119 T HA -0.324 4.001 4.350 -0.041 0.000 0.267 119 T C 1.405 176.080 174.700 -0.041 0.000 1.039 119 T CA 4.562 66.591 62.100 -0.118 0.000 1.153 119 T CB 0.181 68.871 68.868 -0.297 0.000 0.863 119 T HN -0.368 7.780 8.240 -0.152 0.000 0.428 120 H N 0.738 119.854 119.070 0.078 0.000 2.363 120 H HA -0.069 4.515 4.556 0.046 0.000 0.301 120 H C 1.732 177.101 175.328 0.068 0.000 1.074 120 H CA 2.822 58.908 56.048 0.063 0.000 1.354 120 H CB -0.775 29.021 29.762 0.058 0.000 1.397 120 H HN 0.111 8.230 8.280 -0.269 0.000 0.516 121 A N 0.525 123.469 122.820 0.206 0.000 1.908 121 A HA -0.223 4.156 4.320 0.099 0.000 0.218 121 A C 2.579 180.210 177.584 0.078 0.000 1.181 121 A CA 3.076 55.185 52.037 0.120 0.000 0.627 121 A CB -0.894 18.159 19.000 0.089 0.000 0.818 121 A HN 0.344 8.637 8.150 0.239 0.000 0.445 122 M N -2.315 117.341 119.600 0.093 0.000 2.200 122 M HA -0.380 4.122 4.480 0.037 0.000 0.265 122 M C 2.022 178.352 176.300 0.051 0.000 1.066 122 M CA 2.982 58.318 55.300 0.059 0.000 1.127 122 M CB -0.633 32.005 32.600 0.064 0.000 1.379 122 M HN 0.053 8.414 8.290 0.129 0.007 0.420 123 Q N 1.193 121.039 119.800 0.075 0.000 2.079 123 Q HA -0.257 4.114 4.340 0.052 0.000 0.200 123 Q C 2.467 178.502 176.000 0.058 0.000 0.974 123 Q CA 3.544 59.391 55.803 0.073 0.000 0.840 123 Q CB -0.017 28.791 28.738 0.116 0.000 0.898 123 Q HN 0.315 8.451 8.270 0.098 0.193 0.430 124 L N -0.986 120.277 121.223 0.067 0.000 2.093 124 L HA -0.309 4.057 4.340 0.044 0.000 0.208 124 L C 2.391 179.278 176.870 0.027 0.000 1.085 124 L CA 2.938 57.806 54.840 0.048 0.000 0.755 124 L CB -0.245 41.846 42.059 0.053 0.000 0.904 124 L HN 0.428 8.604 8.230 0.091 0.109 0.435 125 L N -1.768 119.464 121.223 0.016 0.000 2.083 125 L HA -0.395 3.928 4.340 -0.028 0.000 0.209 125 L C 2.263 179.119 176.870 -0.023 0.000 1.083 125 L CA 3.419 58.249 54.840 -0.016 0.000 0.752 125 L CB -0.548 41.496 42.059 -0.025 0.000 0.899 125 L HN -0.359 7.873 8.230 0.027 0.014 0.433 126 T N 0.595 115.147 114.554 -0.003 0.000 2.737 126 T HA -0.422 3.918 4.350 -0.016 0.000 0.265 126 T C 1.140 175.838 174.700 -0.003 0.000 1.038 126 T CA 4.509 66.607 62.100 -0.004 0.000 1.144 126 T CB -0.525 68.348 68.868 0.008 0.000 0.866 126 T HN -0.399 7.741 8.240 0.011 0.107 0.434 127 A N 1.256 124.081 122.820 0.009 0.000 1.877 127 A HA -0.051 4.536 4.320 0.013 -0.259 0.216 127 A C 1.943 179.534 177.584 0.013 0.000 1.186 127 A CA 2.611 54.656 52.037 0.014 0.000 0.620 127 A CB -0.740 18.274 19.000 0.023 0.000 0.822 127 A HN 0.058 8.218 8.150 0.017 0.000 0.443 128 E N -1.146 119.061 120.200 0.012 0.000 2.110 128 E HA -0.292 4.089 4.350 0.051 0.000 0.193 128 E C 2.260 178.852 176.600 -0.013 0.000 0.988 128 E CA 2.574 58.987 56.400 0.022 0.000 0.804 128 E CB -0.294 29.424 29.700 0.030 0.000 0.745 128 E HN -0.529 7.837 8.360 0.011 0.000 0.458 129 I N -0.787 119.753 120.570 -0.050 0.000 2.226 129 I HA -0.553 3.561 4.170 -0.094 0.000 0.245 129 I C 1.847 177.950 176.117 -0.024 0.000 1.100 129 I CA 4.068 65.330 61.300 -0.062 0.000 1.374 129 I CB -0.214 37.745 38.000 -0.068 0.000 1.057 129 I HN -0.567 7.608 8.210 -0.049 0.005 0.413 130 E N -0.234 119.960 120.200 -0.010 0.000 2.085 130 E HA -0.445 3.903 4.350 -0.003 0.000 0.194 130 E C 2.537 179.142 176.600 0.009 0.000 0.994 130 E CA 3.634 60.034 56.400 0.000 0.000 0.801 130 E CB -0.558 29.145 29.700 0.005 0.000 0.743 130 E HN -0.289 7.981 8.360 -0.010 0.084 0.453 131 K N -1.391 119.020 120.400 0.018 0.000 2.057 131 K HA -0.259 4.075 4.320 0.024 0.000 0.206 131 K C 2.658 179.278 176.600 0.034 0.000 1.050 131 K CA 3.300 59.604 56.287 0.029 0.000 0.935 131 K CB -0.051 32.476 32.500 0.044 0.000 0.715 131 K HN -0.544 7.609 8.250 0.017 0.107 0.439 132 I N -0.747 119.845 120.570 0.038 0.000 2.252 132 I HA -0.417 3.787 4.170 0.056 0.000 0.245 132 I C 1.293 177.423 176.117 0.022 0.000 1.102 132 I CA 2.992 64.317 61.300 0.042 0.000 1.385 132 I CB -0.121 37.907 38.000 0.045 0.000 1.064 132 I HN -0.483 7.747 8.210 0.033 0.000 0.414 133 Q N -2.517 117.288 119.800 0.008 0.000 2.096 133 Q HA -0.229 4.112 4.340 0.003 0.000 0.204 133 Q C 2.121 178.125 176.000 0.008 0.000 0.982 133 Q CA 2.295 58.101 55.803 0.004 0.000 0.850 133 Q CB 0.111 28.847 28.738 -0.003 0.000 0.901 133 Q HN 0.016 8.181 8.270 0.003 0.107 0.422 134 K N -3.216 117.190 120.400 0.010 0.000 2.116 134 K HA -0.097 4.228 4.320 0.008 0.000 0.203 134 K C 1.002 177.609 176.600 0.013 0.000 1.052 134 K CA 0.458 56.752 56.287 0.010 0.000 0.952 134 K CB 0.710 33.217 32.500 0.011 0.000 0.729 134 K HN -0.081 8.073 8.250 0.011 0.103 0.446 135 G N 0.000 108.810 108.800 0.017 0.000 5.446 135 G HA2 0.000 nan 3.960 nan 0.000 0.244 135 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 135 G CA 0.000 45.111 45.100 0.019 0.000 0.502 135 G HN 0.000 8.196 8.290 0.020 0.106 0.925