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_B 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 0.000 177.340 177.300 0.067 0.000 1.155 99 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 99 P CB 0.000 31.708 31.700 0.013 0.000 0.726 100 E N 3.873 124.118 120.200 0.075 0.000 2.118 100 E HA -0.363 4.170 4.350 0.305 0.000 0.195 100 E C 1.930 178.613 176.600 0.138 0.000 0.992 100 E CA 3.313 59.810 56.400 0.162 0.000 0.804 100 E CB -0.089 29.675 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 -1.821 116.927 118.700 0.080 0.000 2.149 101 N HA -0.225 4.543 4.740 0.047 0.000 0.188 101 N C 1.089 176.633 175.510 0.057 0.000 1.019 101 N CA 2.386 55.469 53.050 0.054 0.000 0.857 101 N CB 0.018 38.526 38.487 0.035 0.000 0.997 101 N HN 0.062 8.470 8.380 0.063 0.010 0.426 102 K N -1.340 119.106 120.400 0.076 0.000 2.284 102 K HA -0.119 4.227 4.320 0.044 0.000 0.198 102 K C 1.558 178.222 176.600 0.107 0.000 1.048 102 K CA 1.412 57.741 56.287 0.070 0.000 0.987 102 K CB 0.708 33.245 32.500 0.061 0.000 0.800 102 K HN -0.598 7.701 8.250 0.081 0.000 0.486 103 Y N 2.143 122.441 120.300 -0.003 0.000 2.224 103 Y HA -0.241 4.547 4.550 -0.005 -0.240 0.289 103 Y C 1.787 177.685 175.900 -0.004 0.000 1.146 103 Y CA 2.223 60.321 58.100 -0.004 0.000 1.182 103 Y CB -0.147 38.311 38.460 -0.003 0.000 0.983 103 Y HN 0.281 8.530 8.280 0.238 0.175 0.524 104 L N -0.023 121.162 121.223 -0.063 0.000 1.994 104 L HA -0.254 3.918 4.340 -0.280 0.000 0.208 104 L C -0.929 175.860 176.870 -0.136 0.000 1.071 104 L CA 4.880 59.630 54.840 -0.150 0.000 0.745 104 L CB -2.532 39.501 42.059 -0.043 0.000 0.892 104 L HN 0.110 8.356 8.230 0.067 0.023 0.431 105 P HA -0.219 4.169 4.420 -0.054 0.000 0.220 105 P C 2.143 179.403 177.300 -0.067 0.000 1.148 105 P CA 2.798 65.865 63.100 -0.054 0.000 0.803 105 P CB -0.807 30.879 31.700 -0.024 0.000 0.782 106 E N -0.327 119.828 120.200 -0.075 0.000 2.051 106 E HA -0.329 3.997 4.350 -0.040 0.000 0.192 106 E C 2.601 179.127 176.600 -0.123 0.000 0.991 106 E CA 3.192 59.550 56.400 -0.070 0.000 0.799 106 E CB -0.478 29.209 29.700 -0.021 0.000 0.748 106 E HN -0.668 7.637 8.360 -0.063 0.017 0.449 107 L N -1.435 119.649 121.223 -0.233 0.000 2.017 107 L HA -0.371 3.845 4.340 -0.207 0.000 0.208 107 L C 2.373 179.161 176.870 -0.137 0.000 1.073 107 L CA 3.068 57.765 54.840 -0.239 0.000 0.745 107 L CB -0.177 41.660 42.059 -0.370 0.000 0.894 107 L HN -0.187 7.774 8.230 -0.303 0.087 0.432 108 M N -2.447 117.083 119.600 -0.116 0.000 2.159 108 M HA -0.243 4.197 4.480 -0.067 0.000 0.263 108 M C 1.907 178.174 176.300 -0.055 0.000 1.063 108 M CA 3.508 58.764 55.300 -0.073 0.000 1.110 108 M CB -0.458 32.106 32.600 -0.059 0.000 1.374 108 M HN -0.008 8.202 8.290 -0.134 0.000 0.411 109 A N 0.691 123.479 122.820 -0.055 0.000 1.873 109 A HA -0.306 3.995 4.320 -0.032 0.000 0.215 109 A C 1.957 179.517 177.584 -0.041 0.000 1.186 109 A CA 3.116 55.129 52.037 -0.040 0.000 0.616 109 A CB -0.679 18.301 19.000 -0.033 0.000 0.823 109 A HN 0.119 8.219 8.150 -0.065 0.011 0.442 110 E N -1.621 118.549 120.200 -0.051 0.000 2.077 110 E HA -0.439 3.883 4.350 -0.048 0.000 0.193 110 E C 2.233 178.803 176.600 -0.050 0.000 0.989 110 E CA 3.043 59.411 56.400 -0.052 0.000 0.800 110 E CB -0.104 29.561 29.700 -0.058 0.000 0.746 110 E HN -0.145 8.178 8.360 -0.061 0.000 0.452 111 K N -0.232 120.138 120.400 -0.051 0.000 2.009 111 K HA -0.309 3.991 4.320 -0.033 0.000 0.210 111 K C 2.626 179.212 176.600 -0.023 0.000 1.049 111 K CA 3.244 59.509 56.287 -0.037 0.000 0.929 111 K CB -0.150 32.325 32.500 -0.041 0.000 0.714 111 K HN 0.229 8.327 8.250 -0.062 0.115 0.440 112 D N -3.683 116.702 120.400 -0.024 0.000 2.363 112 D HA -0.010 4.625 4.640 -0.009 0.000 0.220 112 D C 0.267 176.560 176.300 -0.011 0.000 0.994 112 D CA 2.088 56.079 54.000 -0.015 0.000 0.890 112 D CB 0.123 40.913 40.800 -0.016 0.000 0.906 112 D HN -0.040 8.205 8.370 -0.032 0.105 0.530 113 S N -1.893 113.797 115.700 -0.018 0.000 2.502 113 S HA 0.021 4.486 4.470 -0.008 0.000 0.215 113 S C -0.032 174.559 174.600 -0.015 0.000 1.009 113 S CA 0.622 58.813 58.200 -0.015 0.000 0.908 113 S CB 1.341 64.527 63.200 -0.023 0.000 0.801 113 S HN -0.813 7.303 8.310 -0.025 0.178 0.505 114 L N 2.912 124.122 121.223 -0.023 0.000 2.426 114 L HA -0.037 4.262 4.340 -0.068 0.000 0.271 114 L C -1.150 175.743 176.870 0.039 0.000 1.169 114 L CA 0.477 55.298 54.840 -0.032 0.000 0.836 114 L CB 1.062 43.087 42.059 -0.056 0.000 1.112 114 L HN -0.636 7.468 8.230 -0.024 0.112 0.465 115 D N 3.716 124.180 120.400 0.106 0.000 2.390 115 D HA 0.101 4.817 4.640 0.126 0.000 0.249 115 D C -0.128 176.328 176.300 0.259 0.000 1.144 115 D CA -2.056 52.073 54.000 0.215 0.000 0.880 115 D CB 1.284 42.296 40.800 0.354 0.000 1.182 115 D HN -0.030 8.366 8.370 0.043 0.000 0.451 116 P HA -0.149 4.320 4.420 0.081 0.000 0.225 116 P C 0.639 177.961 177.300 0.038 0.000 1.148 116 P CA 1.277 64.423 63.100 0.076 0.000 0.779 116 P CB 0.186 31.905 31.700 0.031 0.000 0.780 117 S N -0.457 115.241 115.700 -0.003 0.000 2.442 117 S HA -0.185 4.192 4.470 -0.155 0.000 0.236 117 S C 0.200 174.606 174.600 -0.323 0.000 1.007 117 S CA 1.976 60.056 58.200 -0.199 0.000 0.965 117 S CB -0.029 62.976 63.200 -0.325 0.000 0.773 117 S HN 0.134 8.813 8.310 0.056 -0.336 0.504 118 F N 2.415 122.339 119.950 -0.045 0.000 2.499 118 F HA 0.232 4.722 4.527 -0.061 0.000 0.353 118 F C 0.047 175.804 175.800 -0.072 0.000 1.196 118 F CA -0.913 57.058 58.000 -0.049 0.000 1.244 118 F CB -1.262 37.727 39.000 -0.017 0.000 1.577 118 F HN -0.432 8.011 8.300 0.307 0.041 0.614 119 T N 5.185 119.704 114.554 -0.058 0.000 2.652 119 T HA -0.324 4.000 4.350 -0.043 0.000 0.267 119 T C 1.408 176.082 174.700 -0.043 0.000 1.039 119 T CA 4.563 66.591 62.100 -0.120 0.000 1.153 119 T CB 0.179 68.866 68.868 -0.302 0.000 0.863 119 T HN -0.369 7.778 8.240 -0.155 0.000 0.428 120 H N 0.747 119.864 119.070 0.078 0.000 2.357 120 H HA -0.073 4.511 4.556 0.046 0.000 0.301 120 H C 1.736 177.105 175.328 0.068 0.000 1.082 120 H CA 2.832 58.917 56.048 0.063 0.000 1.342 120 H CB -0.782 29.015 29.762 0.057 0.000 1.389 120 H HN 0.113 8.229 8.280 -0.274 0.000 0.511 121 A N 0.515 123.459 122.820 0.206 0.000 1.908 121 A HA -0.225 4.155 4.320 0.100 0.000 0.218 121 A C 2.583 180.214 177.584 0.078 0.000 1.181 121 A CA 3.078 55.188 52.037 0.121 0.000 0.627 121 A CB -0.894 18.160 19.000 0.090 0.000 0.818 121 A HN 0.344 8.637 8.150 0.238 0.000 0.445 122 M N -2.305 117.351 119.600 0.093 0.000 2.200 122 M HA -0.381 4.121 4.480 0.037 0.000 0.265 122 M C 2.013 178.344 176.300 0.051 0.000 1.066 122 M CA 2.986 58.322 55.300 0.059 0.000 1.127 122 M CB -0.637 32.001 32.600 0.064 0.000 1.379 122 M HN 0.051 8.411 8.290 0.129 0.007 0.420 123 Q N 1.199 121.044 119.800 0.075 0.000 2.079 123 Q HA -0.259 4.113 4.340 0.052 0.000 0.200 123 Q C 2.472 178.507 176.000 0.059 0.000 0.974 123 Q CA 3.552 59.399 55.803 0.073 0.000 0.840 123 Q CB -0.016 28.792 28.738 0.116 0.000 0.898 123 Q HN 0.321 8.456 8.270 0.098 0.193 0.430 124 L N -0.982 120.281 121.223 0.067 0.000 2.093 124 L HA -0.311 4.056 4.340 0.044 0.000 0.208 124 L C 2.399 179.285 176.870 0.027 0.000 1.085 124 L CA 2.942 57.811 54.840 0.048 0.000 0.755 124 L CB -0.244 41.847 42.059 0.054 0.000 0.904 124 L HN 0.437 8.613 8.230 0.092 0.109 0.435 125 L N -1.808 119.425 121.223 0.016 0.000 2.083 125 L HA -0.394 3.929 4.340 -0.028 0.000 0.209 125 L C 2.265 179.122 176.870 -0.023 0.000 1.083 125 L CA 3.406 58.237 54.840 -0.016 0.000 0.752 125 L CB -0.548 41.496 42.059 -0.024 0.000 0.899 125 L HN -0.349 7.883 8.230 0.027 0.014 0.433 126 T N 0.594 115.146 114.554 -0.003 0.000 2.737 126 T HA -0.422 3.919 4.350 -0.016 0.000 0.265 126 T C 1.142 175.840 174.700 -0.003 0.000 1.038 126 T CA 4.502 66.600 62.100 -0.004 0.000 1.144 126 T CB -0.522 68.351 68.868 0.009 0.000 0.866 126 T HN -0.405 7.734 8.240 0.011 0.108 0.434 127 A N 1.249 124.075 122.820 0.010 0.000 1.877 127 A HA -0.058 4.520 4.320 0.013 -0.251 0.216 127 A C 1.929 179.520 177.584 0.013 0.000 1.186 127 A CA 2.621 54.666 52.037 0.014 0.000 0.620 127 A CB -0.745 18.269 19.000 0.023 0.000 0.822 127 A HN 0.053 8.213 8.150 0.017 0.000 0.443 128 E N -1.157 119.050 120.200 0.012 0.000 2.110 128 E HA -0.291 4.090 4.350 0.051 0.000 0.193 128 E C 2.260 178.853 176.600 -0.012 0.000 0.988 128 E CA 2.561 58.974 56.400 0.022 0.000 0.804 128 E CB -0.301 29.417 29.700 0.030 0.000 0.745 128 E HN -0.536 7.830 8.360 0.011 0.000 0.458 129 I N -0.769 119.771 120.570 -0.050 0.000 2.226 129 I HA -0.555 3.559 4.170 -0.094 0.000 0.245 129 I C 1.840 177.943 176.117 -0.024 0.000 1.100 129 I CA 4.078 65.341 61.300 -0.062 0.000 1.374 129 I CB -0.216 37.744 38.000 -0.068 0.000 1.057 129 I HN -0.573 7.602 8.210 -0.049 0.006 0.413 130 E N -0.266 119.928 120.200 -0.010 0.000 2.085 130 E HA -0.445 3.903 4.350 -0.003 0.000 0.194 130 E C 2.542 179.147 176.600 0.009 0.000 0.994 130 E CA 3.623 60.023 56.400 0.000 0.000 0.801 130 E CB -0.557 29.145 29.700 0.005 0.000 0.743 130 E HN -0.296 7.973 8.360 -0.010 0.085 0.453 131 K N -1.386 119.024 120.400 0.018 0.000 2.057 131 K HA -0.260 4.074 4.320 0.024 0.000 0.206 131 K C 2.648 179.269 176.600 0.034 0.000 1.050 131 K CA 3.306 59.611 56.287 0.029 0.000 0.935 131 K CB -0.051 32.475 32.500 0.044 0.000 0.715 131 K HN -0.529 7.623 8.250 0.017 0.108 0.439 132 I N -0.752 119.841 120.570 0.038 0.000 2.252 132 I HA -0.416 3.787 4.170 0.056 0.000 0.245 132 I C 1.314 177.444 176.117 0.022 0.000 1.102 132 I CA 3.000 64.325 61.300 0.042 0.000 1.385 132 I CB -0.124 37.903 38.000 0.045 0.000 1.064 132 I HN -0.469 7.761 8.210 0.033 0.000 0.414 133 Q N -2.520 117.285 119.800 0.008 0.000 2.096 133 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 133 Q C 2.113 178.117 176.000 0.008 0.000 0.982 133 Q CA 2.295 58.100 55.803 0.004 0.000 0.850 133 Q CB 0.107 28.843 28.738 -0.003 0.000 0.901 133 Q HN 0.014 8.180 8.270 0.003 0.106 0.422 134 K N -3.165 117.241 120.400 0.010 0.000 2.116 134 K HA -0.097 4.227 4.320 0.008 0.000 0.203 134 K C 1.008 177.616 176.600 0.013 0.000 1.052 134 K CA 0.469 56.762 56.287 0.010 0.000 0.952 134 K CB 0.724 33.230 32.500 0.011 0.000 0.729 134 K HN -0.101 8.054 8.250 0.011 0.102 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 8.195 8.290 0.020 0.107 0.925