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 1ntm_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 0.438 121.691 121.223 0.050 0.000 2.711 2 L HA 0.016 4.356 4.340 0.000 0.000 0.242 2 L C 1.790 178.703 176.870 0.071 0.000 1.153 2 L CA 1.153 56.057 54.840 0.106 0.000 0.898 2 L CB -0.557 41.549 42.059 0.078 0.000 1.044 2 L HN 0.582 nan 8.230 nan 0.000 0.437 3 T N -3.056 111.501 114.554 0.005 0.000 2.995 3 T HA -0.211 4.139 4.350 0.000 0.000 0.269 3 T C 1.923 176.560 174.700 -0.104 0.000 1.091 3 T CA 0.739 62.820 62.100 -0.032 0.000 1.128 3 T CB -0.251 68.600 68.868 -0.027 0.000 0.891 3 T HN 0.432 nan 8.240 nan 0.000 0.492 4 R N 0.702 121.099 120.500 -0.172 0.000 2.127 4 R HA -0.031 4.309 4.340 0.000 0.000 0.238 4 R C 1.051 176.954 176.300 -0.661 0.000 1.134 4 R CA 1.308 57.189 56.100 -0.365 0.000 0.975 4 R CB -0.653 29.373 30.300 -0.457 0.000 0.865 4 R HN 0.467 nan 8.270 nan 0.000 0.447 5 F N 0.915 120.583 119.950 -0.470 0.000 2.664 5 F HA 0.284 4.811 4.527 -0.000 0.000 0.301 5 F C -0.124 175.271 175.800 -0.675 0.000 1.126 5 F CA -0.266 57.177 58.000 -0.927 0.000 1.373 5 F CB 0.544 39.230 39.000 -0.522 0.000 1.042 5 F HN -0.102 nan 8.300 nan 0.000 0.535 6 L N 0.889 121.976 121.223 -0.228 0.000 2.301 6 L HA 0.745 5.085 4.340 0.000 0.000 0.278 6 L C 0.331 177.236 176.870 0.058 0.000 1.022 6 L CA -0.414 54.406 54.840 -0.032 0.000 0.854 6 L CB 0.709 42.763 42.059 -0.008 0.000 1.226 6 L HN 0.164 nan 8.230 nan 0.000 0.429 7 G N 2.574 111.487 108.800 0.188 0.000 2.441 7 G HA2 0.351 4.311 3.960 0.000 0.000 0.294 7 G HA3 0.351 4.311 3.960 0.000 0.000 0.294 7 G C -2.824 172.198 174.900 0.204 0.000 1.393 7 G CA -0.524 44.698 45.100 0.203 0.000 0.796 7 G HN 0.182 nan 8.290 nan 0.000 0.494 8 P HA -0.136 nan 4.420 nan 0.000 0.213 8 P C 1.890 179.228 177.300 0.062 0.000 1.170 8 P CA 1.288 64.434 63.100 0.077 0.000 0.902 8 P CB 0.108 31.835 31.700 0.044 0.000 0.789 9 R N -1.052 119.457 120.500 0.015 0.000 2.094 9 R HA -0.215 4.125 4.340 0.000 0.000 0.239 9 R C 2.375 178.618 176.300 -0.095 0.000 1.137 9 R CA 1.823 57.865 56.100 -0.095 0.000 0.943 9 R CB -1.005 29.152 30.300 -0.238 0.000 0.850 9 R HN 0.190 nan 8.270 nan 0.000 0.433 10 Y N 0.027 120.373 120.300 0.075 0.000 2.256 10 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 10 Y C 2.634 178.587 175.900 0.088 0.000 1.155 10 Y CA 1.878 60.042 58.100 0.106 0.000 1.203 10 Y CB -0.284 38.261 38.460 0.141 0.000 0.980 10 Y HN 0.170 nan 8.280 nan 0.000 0.530 11 R N 0.568 121.190 120.500 0.203 0.000 2.092 11 R HA -0.185 4.155 4.340 0.000 0.000 0.231 11 R C 1.827 178.180 176.300 0.087 0.000 1.119 11 R CA 1.626 57.804 56.100 0.130 0.000 0.970 11 R CB -0.162 30.198 30.300 0.100 0.000 0.864 11 R HN 0.355 nan 8.270 nan 0.000 0.440 12 Q N 0.254 120.090 119.800 0.059 0.000 2.123 12 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 12 Q C 2.028 178.050 176.000 0.037 0.000 0.966 12 Q CA 1.188 57.007 55.803 0.027 0.000 0.845 12 Q CB -0.023 28.713 28.738 -0.002 0.000 0.907 12 Q HN 0.232 nan 8.270 nan 0.000 0.439 13 L N 0.263 121.529 121.223 0.070 0.000 2.017 13 L HA -0.161 4.179 4.340 0.000 0.000 0.208 13 L C 2.162 179.163 176.870 0.218 0.000 1.073 13 L CA 1.840 56.765 54.840 0.142 0.000 0.745 13 L CB -0.679 41.473 42.059 0.155 0.000 0.894 13 L HN 0.195 nan 8.230 nan 0.000 0.432 14 A N -0.744 122.184 122.820 0.179 0.000 1.908 14 A HA -0.253 4.067 4.320 0.000 0.000 0.218 14 A C 2.364 180.024 177.584 0.128 0.000 1.181 14 A CA 1.912 54.048 52.037 0.165 0.000 0.627 14 A CB -0.502 18.571 19.000 0.122 0.000 0.818 14 A HN 0.386 nan 8.150 nan 0.000 0.445 15 R N -0.008 120.537 120.500 0.075 0.000 2.092 15 R HA -0.051 4.289 4.340 0.000 0.000 0.231 15 R C 1.968 178.262 176.300 -0.010 0.000 1.119 15 R CA 1.667 57.786 56.100 0.032 0.000 0.970 15 R CB -0.517 29.789 30.300 0.011 0.000 0.864 15 R HN 0.738 nan 8.270 nan 0.000 0.440 16 N N -1.143 117.526 118.700 -0.052 0.000 2.223 16 N HA -0.162 4.578 4.740 0.000 0.000 0.185 16 N C 0.627 175.924 175.510 -0.355 0.000 1.016 16 N CA 0.913 53.828 53.050 -0.226 0.000 0.863 16 N CB -0.038 38.265 38.487 -0.307 0.000 0.983 16 N HN 0.287 nan 8.380 nan 0.000 0.429 17 W N 0.102 121.379 121.300 -0.038 0.000 3.290 17 W HA 0.208 4.868 4.660 -0.000 0.000 0.287 17 W C 1.747 178.236 176.519 -0.049 0.000 1.288 17 W CA -0.469 56.841 57.345 -0.059 0.000 1.725 17 W CB -0.082 29.340 29.460 -0.064 0.000 1.103 17 W HN -0.168 nan 8.180 nan 0.000 0.670 18 V N 2.241 122.226 119.914 0.118 0.000 2.261 18 V HA -0.212 3.908 4.120 0.000 0.000 0.246 18 V C -0.358 175.775 176.094 0.065 0.000 1.047 18 V CA 2.080 64.432 62.300 0.086 0.000 1.015 18 V CB -1.190 30.670 31.823 0.062 0.000 0.642 18 V HN -0.077 nan 8.190 nan 0.000 0.446 19 P HA -0.145 nan 4.420 nan 0.000 0.215 19 P C 1.876 179.205 177.300 0.048 0.000 1.157 19 P CA 2.029 65.142 63.100 0.021 0.000 0.874 19 P CB -0.208 31.478 31.700 -0.022 0.000 0.790 20 T N -0.741 113.837 114.554 0.040 0.000 2.652 20 T HA -0.165 4.185 4.350 0.000 0.000 0.267 20 T C 1.841 176.588 174.700 0.079 0.000 1.039 20 T CA 1.835 63.962 62.100 0.045 0.000 1.153 20 T CB -0.967 67.956 68.868 0.092 0.000 0.863 20 T HN 0.030 nan 8.240 nan 0.000 0.428 21 A N 1.071 123.960 122.820 0.115 0.000 1.972 21 A HA -0.165 4.155 4.320 0.000 0.000 0.219 21 A C 2.243 179.931 177.584 0.174 0.000 1.169 21 A CA 1.945 54.062 52.037 0.133 0.000 0.635 21 A CB -0.681 18.383 19.000 0.106 0.000 0.810 21 A HN 0.628 nan 8.150 nan 0.000 0.446 22 Q N -0.702 119.179 119.800 0.135 0.000 1.993 22 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 22 Q C 1.837 177.932 176.000 0.158 0.000 0.984 22 Q CA 1.619 57.494 55.803 0.120 0.000 0.837 22 Q CB -0.293 28.494 28.738 0.082 0.000 0.902 22 Q HN 0.416 nan 8.270 nan 0.000 0.423 23 L N 0.134 121.463 121.223 0.177 0.000 2.129 23 L HA -0.178 4.162 4.340 0.000 0.000 0.212 23 L C 2.003 179.078 176.870 0.341 0.000 1.087 23 L CA 1.587 56.560 54.840 0.222 0.000 0.757 23 L CB -1.059 41.132 42.059 0.219 0.000 0.896 23 L HN 0.448 nan 8.230 nan 0.000 0.434 24 W N -0.863 120.464 121.300 0.045 0.000 2.595 24 W HA -0.057 4.603 4.660 0.000 0.000 0.257 24 W C 1.926 178.465 176.519 0.033 0.000 1.267 24 W CA 0.582 57.950 57.345 0.039 0.000 1.300 24 W CB 0.119 29.605 29.460 0.043 0.000 1.120 24 W HN 0.307 nan 8.180 nan 0.000 0.618 25 G N -0.551 108.373 108.800 0.207 0.000 2.492 25 G HA2 -0.043 3.917 3.960 0.000 0.000 0.214 25 G HA3 -0.043 3.917 3.960 0.000 0.000 0.214 25 G C 1.559 176.500 174.900 0.069 0.000 1.147 25 G CA 0.706 45.872 45.100 0.110 0.000 0.809 25 G HN 0.183 nan 8.290 nan 0.000 0.533 26 A N 0.510 123.378 122.820 0.079 0.000 1.902 26 A HA 0.090 4.410 4.320 0.000 0.000 0.217 26 A C 2.542 180.136 177.584 0.016 0.000 1.181 26 A CA 1.709 53.776 52.037 0.051 0.000 0.623 26 A CB -0.579 18.458 19.000 0.061 0.000 0.818 26 A HN 0.212 nan 8.150 nan 0.000 0.443 27 V N -0.159 119.744 119.914 -0.018 0.000 2.358 27 V HA -0.163 3.957 4.120 0.000 0.000 0.246 27 V C 2.787 178.823 176.094 -0.096 0.000 1.047 27 V CA 1.969 64.205 62.300 -0.107 0.000 1.035 27 V CB -1.344 30.316 31.823 -0.272 0.000 0.658 27 V HN 0.607 nan 8.190 nan 0.000 0.452 28 G N -0.716 108.036 108.800 -0.080 0.000 2.422 28 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 28 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 28 G C 1.727 176.647 174.900 0.033 0.000 1.140 28 G CA 0.999 46.077 45.100 -0.037 0.000 0.775 28 G HN 0.587 nan 8.290 nan 0.000 0.545 29 A N 0.518 123.367 122.820 0.048 0.000 1.828 29 A HA 0.033 4.353 4.320 0.000 0.000 0.215 29 A C 2.582 180.237 177.584 0.117 0.000 1.203 29 A CA 2.017 54.106 52.037 0.088 0.000 0.614 29 A CB -0.953 18.087 19.000 0.066 0.000 0.844 29 A HN 0.282 nan 8.150 nan 0.000 0.445 30 V N 0.357 120.321 119.914 0.083 0.000 2.380 30 V HA -0.231 3.889 4.120 0.000 0.000 0.251 30 V C 2.787 178.975 176.094 0.156 0.000 1.063 30 V CA 2.020 64.382 62.300 0.103 0.000 1.055 30 V CB -1.717 30.126 31.823 0.034 0.000 0.657 30 V HN 0.662 nan 8.190 nan 0.000 0.455 31 G N -0.311 108.551 108.800 0.104 0.000 2.446 31 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 31 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 31 G C 1.575 176.636 174.900 0.268 0.000 1.168 31 G CA 1.283 46.480 45.100 0.160 0.000 0.771 31 G HN 0.439 nan 8.290 nan 0.000 0.551 32 L N 0.292 121.623 121.223 0.180 0.000 2.023 32 L HA 0.054 4.394 4.340 0.000 0.000 0.205 32 L C 3.034 180.016 176.870 0.187 0.000 1.073 32 L CA 1.123 56.047 54.840 0.140 0.000 0.745 32 L CB -0.524 41.599 42.059 0.106 0.000 0.900 32 L HN 0.088 nan 8.230 nan 0.000 0.435 33 V N -0.770 119.321 119.914 0.295 0.000 2.233 33 V HA -0.383 3.737 4.120 0.000 0.000 0.252 33 V C 2.162 178.443 176.094 0.311 0.000 1.063 33 V CA 2.624 65.150 62.300 0.377 0.000 1.032 33 V CB -0.987 31.032 31.823 0.327 0.000 0.645 33 V HN 0.836 nan 8.190 nan 0.000 0.446 34 W N 0.860 122.221 121.300 0.101 0.000 2.358 34 W HA -0.153 4.507 4.660 0.000 0.000 0.303 34 W C 2.282 178.827 176.519 0.043 0.000 1.208 34 W CA 1.876 59.263 57.345 0.069 0.000 1.274 34 W CB -0.357 29.131 29.460 0.048 0.000 1.138 34 W HN 0.181 nan 8.180 nan 0.000 0.515 35 A N -0.306 122.484 122.820 -0.051 0.000 2.119 35 A HA -0.071 4.249 4.320 0.000 0.000 0.217 35 A C 1.759 179.167 177.584 -0.294 0.000 1.153 35 A CA 1.931 53.718 52.037 -0.418 0.000 0.692 35 A CB -1.174 17.746 19.000 -0.134 0.000 0.799 35 A HN 0.406 nan 8.150 nan 0.000 0.458 36 T N -4.490 109.965 114.554 -0.165 0.000 3.044 36 T HA 0.199 4.549 4.350 0.000 0.000 0.260 36 T C -0.071 174.560 174.700 -0.115 0.000 1.019 36 T CA 0.307 62.300 62.100 -0.178 0.000 0.921 36 T CB -0.035 68.678 68.868 -0.258 0.000 1.053 36 T HN 0.313 nan 8.240 nan 0.000 0.533 37 D N 1.217 121.575 120.400 -0.070 0.000 2.735 37 D HA -0.136 4.504 4.640 0.000 0.000 0.235 37 D C -0.883 175.502 176.300 0.142 0.000 1.175 37 D CA 0.402 54.411 54.000 0.015 0.000 0.683 37 D CB -0.951 39.826 40.800 -0.039 0.000 1.008 37 D HN 0.517 nan 8.370 nan 0.000 0.416 38 W N 2.866 124.171 121.300 0.009 0.000 2.771 38 W HA -0.009 4.651 4.660 -0.000 0.000 0.407 38 W C 1.675 178.216 176.519 0.036 0.000 1.221 38 W CA -0.408 56.950 57.345 0.021 0.000 1.539 38 W CB -0.497 28.980 29.460 0.029 0.000 1.647 38 W HN 0.336 nan 8.180 nan 0.000 0.469 39 R N 2.631 123.378 120.500 0.412 0.000 2.162 39 R HA -0.326 4.014 4.340 0.000 0.000 0.245 39 R C 1.967 178.363 176.300 0.160 0.000 1.129 39 R CA 1.997 58.242 56.100 0.241 0.000 0.940 39 R CB -1.251 29.184 30.300 0.225 0.000 0.875 39 R HN 0.453 nan 8.270 nan 0.000 0.437 40 L N 1.298 122.583 121.223 0.102 0.000 1.990 40 L HA -0.158 4.182 4.340 0.000 0.000 0.213 40 L C 2.290 179.034 176.870 -0.210 0.000 1.072 40 L CA 1.808 56.558 54.840 -0.150 0.000 0.755 40 L CB -0.298 41.514 42.059 -0.412 0.000 0.889 40 L HN 0.277 nan 8.230 nan 0.000 0.432 41 I N -0.937 119.409 120.570 -0.373 0.000 2.277 41 I HA -0.204 3.966 4.170 0.000 0.000 0.243 41 I C 2.630 178.768 176.117 0.034 0.000 1.094 41 I CA 1.107 62.274 61.300 -0.223 0.000 1.393 41 I CB -1.302 36.532 38.000 -0.277 0.000 1.078 41 I HN 0.294 nan 8.210 nan 0.000 0.417 42 L N 0.866 122.148 121.223 0.098 0.000 2.187 42 L HA -0.223 4.117 4.340 0.000 0.000 0.213 42 L C 2.105 179.064 176.870 0.149 0.000 1.100 42 L CA 1.095 56.020 54.840 0.142 0.000 0.765 42 L CB -0.727 41.422 42.059 0.150 0.000 0.904 42 L HN 0.215 nan 8.230 nan 0.000 0.437 43 D N -0.660 119.840 120.400 0.166 0.000 2.182 43 D HA -0.233 4.407 4.640 0.000 0.000 0.201 43 D C 1.934 178.311 176.300 0.128 0.000 0.986 43 D CA 1.014 55.097 54.000 0.139 0.000 0.847 43 D CB -0.108 40.788 40.800 0.159 0.000 0.942 43 D HN 0.412 nan 8.370 nan 0.000 0.467 44 W N 0.901 122.192 121.300 -0.014 0.000 2.467 44 W HA -0.024 4.636 4.660 -0.000 0.000 0.275 44 W C 0.072 176.596 176.519 0.009 0.000 1.239 44 W CA 0.321 57.660 57.345 -0.010 0.000 1.266 44 W CB 0.285 29.731 29.460 -0.024 0.000 1.112 44 W HN -0.267 nan 8.180 nan 0.000 0.576 45 V N 3.010 123.040 119.914 0.194 0.000 2.479 45 V HA 0.011 4.131 4.120 0.000 0.000 0.281 45 V C -1.918 174.227 176.094 0.086 0.000 1.031 45 V CA -1.098 61.283 62.300 0.135 0.000 1.038 45 V CB -0.101 31.805 31.823 0.139 0.000 0.981 45 V HN -0.204 nan 8.190 nan 0.000 0.478 46 P HA 0.086 nan 4.420 nan 0.000 0.269 46 P C 0.218 177.622 177.300 0.172 0.000 1.209 46 P CA 0.270 63.418 63.100 0.081 0.000 0.776 46 P CB 0.112 31.855 31.700 0.072 0.000 0.876 47 Y N 1.583 121.887 120.300 0.008 0.000 4.784 47 Y HA -0.262 4.288 4.550 0.000 0.000 0.278 47 Y C 0.420 176.338 175.900 0.031 0.000 0.980 47 Y CA 1.122 59.232 58.100 0.017 0.000 1.845 47 Y CB -1.954 36.517 38.460 0.019 0.000 1.177 47 Y HN 0.347 nan 8.280 nan 0.000 0.460 48 I N 1.472 122.062 120.570 0.032 0.000 3.856 48 I HA 0.132 4.302 4.170 0.000 0.000 0.333 48 I C 0.091 176.194 176.117 -0.024 0.000 1.525 48 I CA 0.080 61.384 61.300 0.006 0.000 1.173 48 I CB -0.057 38.010 38.000 0.111 0.000 1.175 48 I HN 0.130 nan 8.210 nan 0.000 0.424 49 N N 1.961 120.617 118.700 -0.075 0.000 3.234 49 N HA 0.186 4.926 4.740 0.000 0.000 0.272 49 N C 0.872 176.332 175.510 -0.084 0.000 1.254 49 N CA -0.009 53.005 53.050 -0.059 0.000 1.087 49 N CB 1.114 39.565 38.487 -0.060 0.000 1.356 49 N HN 0.235 nan 8.380 nan 0.000 0.511 50 G N 0.781 109.537 108.800 -0.073 0.000 3.471 50 G HA2 0.070 4.030 3.960 0.000 0.000 0.254 50 G HA3 0.070 4.030 3.960 0.000 0.000 0.254 50 G C 0.435 175.308 174.900 -0.045 0.000 1.199 50 G CA -0.018 45.038 45.100 -0.074 0.000 1.683 50 G HN 0.225 nan 8.290 nan 0.000 0.625 51 K N 0.000 120.375 120.400 -0.041 0.000 2.780 51 K HA 0.000 4.320 4.320 0.000 0.000 0.191 51 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 51 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 51 K HN 0.000 nan 8.250 nan 0.000 0.543