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 3efd_1_K DATA FIRST_RESID 129 DATA SEQUENCE SEKAAEEAYT RTTRALHERF DRLERMLDDN 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 129 S HA 0.000 nan 4.470 nan 0.000 0.327 129 S C 0.000 174.600 174.600 0.000 0.000 1.055 129 S CA 0.000 58.200 58.200 0.000 0.000 1.107 129 S CB 0.000 63.200 63.200 0.000 0.000 0.593 130 E N 2.923 123.118 120.200 -0.008 0.000 3.280 130 E HA 0.182 4.574 4.350 0.071 0.000 0.487 130 E C 1.008 177.600 176.600 -0.013 0.000 0.261 130 E CA 0.038 56.434 56.400 -0.006 0.000 2.810 130 E CB -0.516 29.180 29.700 -0.008 0.000 2.284 130 E HN 0.494 nan 8.360 nan 0.000 0.409 131 K N 0.905 121.295 120.400 -0.018 0.000 2.515 131 K HA 0.147 4.509 4.320 0.071 0.000 0.196 131 K C 1.965 178.532 176.600 -0.055 0.000 1.038 131 K CA 0.871 57.142 56.287 -0.026 0.000 0.967 131 K CB -0.237 32.251 32.500 -0.020 0.000 0.780 131 K HN 0.228 nan 8.250 nan 0.000 0.483 132 A N 2.536 125.321 122.820 -0.058 0.000 1.852 132 A HA -0.213 4.150 4.320 0.071 0.000 0.217 132 A C 2.590 180.075 177.584 -0.166 0.000 1.215 132 A CA 2.421 54.406 52.037 -0.087 0.000 0.641 132 A CB -1.143 17.819 19.000 -0.064 0.000 0.838 132 A HN 0.465 nan 8.150 nan 0.000 0.450 133 A N -1.258 121.461 122.820 -0.169 0.000 1.929 133 A HA -0.054 4.309 4.320 0.071 0.000 0.216 133 A C 1.927 179.303 177.584 -0.347 0.000 1.176 133 A CA 1.531 53.363 52.037 -0.341 0.000 0.628 133 A CB -0.375 18.578 19.000 -0.079 0.000 0.816 133 A HN 0.533 nan 8.150 nan 0.000 0.444 134 E N 0.139 120.284 120.200 -0.091 0.000 2.072 134 E HA -0.157 4.236 4.350 0.071 0.000 0.190 134 E C 1.732 178.320 176.600 -0.020 0.000 0.982 134 E CA 1.203 57.610 56.400 0.012 0.000 0.803 134 E CB -0.336 29.384 29.700 0.032 0.000 0.755 134 E HN 0.768 nan 8.360 nan 0.000 0.453 135 E N 0.540 120.702 120.200 -0.064 0.000 2.216 135 E HA -0.014 4.379 4.350 0.071 0.000 0.192 135 E C 1.939 178.493 176.600 -0.076 0.000 0.988 135 E CA 0.550 56.922 56.400 -0.048 0.000 0.834 135 E CB 0.089 29.765 29.700 -0.041 0.000 0.772 135 E HN 0.169 nan 8.360 nan 0.000 0.479 136 A N 0.688 123.399 122.820 -0.181 0.000 1.835 136 A HA -0.193 4.170 4.320 0.071 0.000 0.215 136 A C 1.777 179.292 177.584 -0.116 0.000 1.199 136 A CA 1.271 53.179 52.037 -0.215 0.000 0.615 136 A CB -1.175 17.585 19.000 -0.401 0.000 0.838 136 A HN 0.362 nan 8.150 nan 0.000 0.444 137 Y N 0.614 120.924 120.300 0.017 0.000 2.556 137 Y HA -0.181 4.410 4.550 0.070 0.000 0.290 137 Y C 2.735 178.653 175.900 0.031 0.000 1.149 137 Y CA 0.912 59.025 58.100 0.021 0.000 1.329 137 Y CB -0.647 37.825 38.460 0.020 0.000 0.975 137 Y HN 0.283 nan 8.280 nan 0.000 0.561 138 T N -0.541 114.086 114.554 0.123 0.000 2.809 138 T HA -0.102 4.290 4.350 0.071 0.000 0.260 138 T C 1.857 176.605 174.700 0.081 0.000 1.039 138 T CA 1.052 63.208 62.100 0.094 0.000 1.141 138 T CB -0.093 68.808 68.868 0.055 0.000 0.869 138 T HN 0.204 nan 8.240 nan 0.000 0.437 139 R N 0.800 121.332 120.500 0.052 0.000 2.073 139 R HA -0.027 4.356 4.340 0.071 0.000 0.234 139 R C 2.777 179.117 176.300 0.067 0.000 1.134 139 R CA 1.657 57.785 56.100 0.047 0.000 0.952 139 R CB -0.996 29.316 30.300 0.021 0.000 0.850 139 R HN 0.236 nan 8.270 nan 0.000 0.433 140 T N -0.194 114.408 114.554 0.080 0.000 2.720 140 T HA -0.183 4.210 4.350 0.071 0.000 0.268 140 T C 1.789 176.546 174.700 0.094 0.000 1.037 140 T CA 1.947 64.100 62.100 0.089 0.000 1.144 140 T CB -0.349 68.597 68.868 0.131 0.000 0.864 140 T HN 0.335 nan 8.240 nan 0.000 0.444 141 T N 0.996 115.625 114.554 0.125 0.000 2.652 141 T HA -0.132 4.261 4.350 0.071 0.000 0.267 141 T C 2.139 176.960 174.700 0.202 0.000 1.039 141 T CA 1.527 63.718 62.100 0.151 0.000 1.153 141 T CB -0.207 68.766 68.868 0.175 0.000 0.863 141 T HN 0.191 nan 8.240 nan 0.000 0.428 142 R N 1.158 121.760 120.500 0.170 0.000 2.148 142 R HA 0.122 4.505 4.340 0.071 0.000 0.227 142 R C 2.205 178.590 176.300 0.141 0.000 1.103 142 R CA 1.463 57.666 56.100 0.171 0.000 0.983 142 R CB -0.753 29.607 30.300 0.100 0.000 0.874 142 R HN 0.357 nan 8.270 nan 0.000 0.451 143 A N 0.766 123.640 122.820 0.090 0.000 1.835 143 A HA -0.133 4.229 4.320 0.071 0.000 0.215 143 A C 2.145 179.753 177.584 0.039 0.000 1.199 143 A CA 1.626 53.694 52.037 0.051 0.000 0.615 143 A CB -0.914 18.103 19.000 0.028 0.000 0.838 143 A HN 0.332 nan 8.150 nan 0.000 0.444 144 L N -1.154 120.076 121.223 0.013 0.000 2.010 144 L HA -0.331 4.052 4.340 0.071 0.000 0.219 144 L C 2.726 179.606 176.870 0.017 0.000 1.077 144 L CA 1.977 56.783 54.840 -0.057 0.000 0.773 144 L CB -1.101 40.918 42.059 -0.066 0.000 0.892 144 L HN 0.523 nan 8.230 nan 0.000 0.436 145 H N -0.716 118.457 119.070 0.172 0.000 2.426 145 H HA -0.203 4.407 4.556 0.089 0.000 0.298 145 H C 2.267 177.693 175.328 0.163 0.000 1.107 145 H CA 1.782 57.969 56.048 0.233 0.000 1.298 145 H CB 0.049 29.896 29.762 0.142 0.000 1.377 145 H HN 0.334 nan 8.280 nan 0.000 0.519 146 E N 0.547 120.864 120.200 0.196 0.000 2.150 146 E HA -0.095 4.297 4.350 0.071 0.000 0.193 146 E C 2.310 178.950 176.600 0.066 0.000 0.985 146 E CA 0.500 56.969 56.400 0.115 0.000 0.814 146 E CB 0.185 29.928 29.700 0.073 0.000 0.752 146 E HN 0.178 nan 8.360 nan 0.000 0.466 147 R N -0.432 120.066 120.500 -0.004 0.000 2.062 147 R HA -0.095 4.288 4.340 0.071 0.000 0.231 147 R C 2.391 178.642 176.300 -0.082 0.000 1.136 147 R CA 1.271 57.310 56.100 -0.102 0.000 0.948 147 R CB -1.157 28.995 30.300 -0.248 0.000 0.845 147 R HN 0.316 nan 8.270 nan 0.000 0.430 148 F N 1.952 121.911 119.950 0.015 0.000 2.120 148 F HA -0.256 4.262 4.527 -0.016 0.000 0.300 148 F C 2.161 177.982 175.800 0.035 0.000 1.095 148 F CA 1.429 59.442 58.000 0.022 0.000 1.249 148 F CB -0.288 38.730 39.000 0.031 0.000 0.995 148 F HN 0.056 nan 8.300 nan 0.000 0.480 149 D N -0.091 120.450 120.400 0.234 0.000 2.106 149 D HA -0.217 4.465 4.640 0.071 0.000 0.191 149 D C 2.153 178.509 176.300 0.093 0.000 0.997 149 D CA 1.268 55.352 54.000 0.141 0.000 0.834 149 D CB -0.634 40.231 40.800 0.108 0.000 0.956 149 D HN 0.016 nan 8.370 nan 0.000 0.448 150 R N 0.785 121.324 120.500 0.065 0.000 2.133 150 R HA -0.140 4.242 4.340 0.071 0.000 0.245 150 R C 2.424 178.748 176.300 0.040 0.000 1.137 150 R CA 1.218 57.339 56.100 0.035 0.000 0.947 150 R CB -0.962 29.342 30.300 0.007 0.000 0.865 150 R HN 0.238 nan 8.270 nan 0.000 0.437 151 L N 0.090 121.343 121.223 0.051 0.000 1.989 151 L HA -0.204 4.178 4.340 0.071 0.000 0.211 151 L C 2.444 179.355 176.870 0.068 0.000 1.071 151 L CA 1.960 56.835 54.840 0.058 0.000 0.749 151 L CB -0.644 41.463 42.059 0.079 0.000 0.890 151 L HN 0.360 nan 8.230 nan 0.000 0.431 152 E N -0.106 120.149 120.200 0.091 0.000 2.147 152 E HA -0.271 4.122 4.350 0.071 0.000 0.199 152 E C 2.351 178.979 176.600 0.047 0.000 1.005 152 E CA 1.273 57.715 56.400 0.069 0.000 0.810 152 E CB -0.142 29.602 29.700 0.073 0.000 0.736 152 E HN 0.432 nan 8.360 nan 0.000 0.460 153 R N 0.241 120.768 120.500 0.045 0.000 2.092 153 R HA -0.095 4.287 4.340 0.071 0.000 0.231 153 R C 2.576 178.891 176.300 0.026 0.000 1.119 153 R CA 1.693 57.812 56.100 0.032 0.000 0.970 153 R CB -0.256 30.061 30.300 0.029 0.000 0.864 153 R HN 0.325 nan 8.270 nan 0.000 0.440 154 M N -0.770 118.846 119.600 0.026 0.000 2.447 154 M HA 0.051 4.574 4.480 0.071 0.000 0.264 154 M C 1.667 177.979 176.300 0.020 0.000 1.095 154 M CA 1.346 56.658 55.300 0.019 0.000 1.125 154 M CB -0.155 32.454 32.600 0.015 0.000 1.389 154 M HN -0.019 nan 8.290 nan 0.000 0.459 155 L N 0.737 121.975 121.223 0.025 0.000 2.005 155 L HA -0.121 4.262 4.340 0.071 0.000 0.207 155 L C 1.768 178.649 176.870 0.019 0.000 1.072 155 L CA 1.078 55.932 54.840 0.023 0.000 0.744 155 L CB -0.881 41.195 42.059 0.028 0.000 0.895 155 L HN 0.265 nan 8.230 nan 0.000 0.433 156 D N -0.065 120.348 120.400 0.020 0.000 2.384 156 D HA -0.121 4.562 4.640 0.071 0.000 0.222 156 D C 0.583 176.891 176.300 0.014 0.000 0.976 156 D CA 0.913 54.924 54.000 0.017 0.000 0.915 156 D CB -0.077 40.734 40.800 0.018 0.000 0.896 156 D HN 0.280 nan 8.370 nan 0.000 0.523 157 D N -0.432 119.976 120.400 0.013 0.000 2.538 157 D HA 0.163 4.846 4.640 0.071 0.000 0.231 157 D C 0.015 176.321 176.300 0.010 0.000 1.229 157 D CA -0.174 53.833 54.000 0.011 0.000 0.828 157 D CB 0.154 40.960 40.800 0.011 0.000 1.035 157 D HN 0.236 nan 8.370 nan 0.000 0.495 158 N N 0.000 118.706 118.700 0.010 0.000 1.763 158 N HA 0.000 4.783 4.740 0.071 0.000 0.220 158 N CA 0.000 53.055 53.050 0.009 0.000 0.885 158 N CB 0.000 38.493 38.487 0.009 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667