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 1hcr_1_A DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASSIKKR DATA SEQUENCE MN 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G C 0.000 174.901 174.900 0.001 0.000 0.946 139 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 140 R N 0.159 120.660 120.500 0.002 0.000 2.726 140 R HA 0.489 4.829 4.340 0.000 0.000 0.272 140 R C -1.669 174.637 176.300 0.010 0.000 1.097 140 R CA -0.844 55.260 56.100 0.007 0.000 1.198 140 R CB 0.371 30.676 30.300 0.007 0.000 1.114 140 R HN 0.450 nan 8.270 nan 0.000 0.550 141 P HA 0.204 nan 4.420 nan 0.000 0.292 141 P C -1.255 176.063 177.300 0.030 0.000 1.287 141 P CA -0.564 62.548 63.100 0.020 0.000 0.800 141 P CB 1.044 32.755 31.700 0.018 0.000 0.945 142 R N 2.528 123.051 120.500 0.038 0.000 2.485 142 R HA 0.096 4.436 4.340 0.000 0.000 0.304 142 R C 1.416 177.757 176.300 0.069 0.000 0.934 142 R CA 0.726 56.869 56.100 0.072 0.000 1.102 142 R CB -0.323 30.021 30.300 0.074 0.000 0.906 142 R HN 0.608 nan 8.270 nan 0.000 0.407 143 A N 6.200 129.072 122.820 0.088 0.000 1.969 143 A HA 0.013 4.333 4.320 0.000 0.000 0.218 143 A C 0.859 178.398 177.584 -0.075 0.000 1.169 143 A CA 1.119 53.166 52.037 0.015 0.000 0.635 143 A CB -0.457 18.556 19.000 0.023 0.000 0.810 143 A HN 0.726 nan 8.150 nan 0.000 0.445 144 I N -1.533 118.932 120.570 -0.175 0.000 2.330 144 I HA 0.291 4.461 4.170 0.000 0.000 0.289 144 I C -1.351 174.658 176.117 -0.180 0.000 1.001 144 I CA -0.855 60.270 61.300 -0.291 0.000 1.193 144 I CB 0.961 38.637 38.000 -0.540 0.000 1.345 144 I HN 0.098 nan 8.210 nan 0.000 0.461 145 N N 6.894 125.504 118.700 -0.150 0.000 2.892 145 N HA -0.017 4.723 4.740 0.000 0.000 0.300 145 N C 1.097 176.566 175.510 -0.068 0.000 1.211 145 N CA -0.377 52.634 53.050 -0.065 0.000 1.158 145 N CB 0.130 38.605 38.487 -0.020 0.000 1.455 145 N HN 0.564 nan 8.380 nan 0.000 0.524 146 K N 1.621 121.994 120.400 -0.046 0.000 3.171 146 K HA -0.417 3.903 4.320 0.000 0.000 0.200 146 K C 1.598 178.189 176.600 -0.015 0.000 0.811 146 K CA 2.744 59.026 56.287 -0.009 0.000 0.899 146 K CB -0.881 31.646 32.500 0.045 0.000 1.603 146 K HN 0.904 nan 8.250 nan 0.000 0.596 147 H N -0.616 118.437 119.070 -0.028 0.000 2.491 147 H HA 0.071 4.627 4.556 0.000 0.000 0.290 147 H C 1.547 176.838 175.328 -0.061 0.000 1.050 147 H CA 1.765 57.796 56.048 -0.028 0.000 1.309 147 H CB -0.210 29.542 29.762 -0.017 0.000 1.392 147 H HN 0.495 nan 8.280 nan 0.000 0.554 148 E N 0.310 120.096 120.200 -0.690 0.000 2.418 148 E HA -0.105 4.245 4.350 0.000 0.000 0.197 148 E C 1.825 178.183 176.600 -0.403 0.000 1.026 148 E CA 0.567 56.574 56.400 -0.655 0.000 0.862 148 E CB 0.090 29.366 29.700 -0.706 0.000 0.799 148 E HN 0.725 nan 8.360 nan 0.000 0.518 149 Q N 0.329 120.012 119.800 -0.195 0.000 2.245 149 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 149 Q C 1.603 177.582 176.000 -0.034 0.000 0.955 149 Q CA 0.820 56.646 55.803 0.037 0.000 0.870 149 Q CB 0.134 28.945 28.738 0.123 0.000 0.945 149 Q HN 0.376 nan 8.270 nan 0.000 0.461 150 E N 1.214 121.370 120.200 -0.072 0.000 2.015 150 E HA -0.233 4.117 4.350 0.000 0.000 0.191 150 E C 2.005 178.528 176.600 -0.128 0.000 0.991 150 E CA 0.807 57.167 56.400 -0.066 0.000 0.802 150 E CB -0.148 29.547 29.700 -0.008 0.000 0.759 150 E HN 0.294 nan 8.360 nan 0.000 0.447 151 Q N 0.710 120.430 119.800 -0.133 0.000 2.082 151 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 151 Q C 2.228 178.128 176.000 -0.165 0.000 1.002 151 Q CA 1.837 57.572 55.803 -0.113 0.000 0.868 151 Q CB -0.164 28.495 28.738 -0.132 0.000 0.931 151 Q HN 0.276 nan 8.270 nan 0.000 0.414 152 I N -0.297 120.093 120.570 -0.301 0.000 2.162 152 I HA -0.261 3.909 4.170 0.000 0.000 0.238 152 I C 2.435 178.227 176.117 -0.541 0.000 1.076 152 I CA 1.051 62.122 61.300 -0.381 0.000 1.353 152 I CB -0.357 37.373 38.000 -0.451 0.000 1.063 152 I HN 0.122 nan 8.210 nan 0.000 0.408 153 S N 0.430 115.670 115.700 -0.767 0.000 2.393 153 S HA -0.329 4.141 4.470 0.000 0.000 0.234 153 S C 2.051 176.464 174.600 -0.312 0.000 1.064 153 S CA 1.735 59.551 58.200 -0.639 0.000 1.088 153 S CB -0.532 62.450 63.200 -0.364 0.000 0.939 153 S HN 0.339 nan 8.310 nan 0.000 0.448 154 R N 0.737 121.109 120.500 -0.213 0.000 2.092 154 R HA -0.025 4.315 4.340 0.000 0.000 0.226 154 R C 2.397 178.650 176.300 -0.080 0.000 1.140 154 R CA 1.566 57.601 56.100 -0.108 0.000 0.910 154 R CB -0.696 29.561 30.300 -0.072 0.000 0.822 154 R HN 0.376 nan 8.270 nan 0.000 0.433 155 L N 1.382 122.552 121.223 -0.089 0.000 2.051 155 L HA -0.252 4.088 4.340 0.000 0.000 0.214 155 L C 2.510 179.439 176.870 0.099 0.000 1.076 155 L CA 1.283 56.104 54.840 -0.031 0.000 0.758 155 L CB -0.724 41.163 42.059 -0.288 0.000 0.890 155 L HN 0.350 nan 8.230 nan 0.000 0.433 156 L N -2.929 118.270 121.223 -0.039 0.000 2.209 156 L HA 0.015 4.355 4.340 0.000 0.000 0.207 156 L C 2.049 178.911 176.870 -0.014 0.000 1.094 156 L CA 1.271 56.114 54.840 0.005 0.000 0.790 156 L CB -0.891 41.118 42.059 -0.084 0.000 0.932 156 L HN 0.063 nan 8.230 nan 0.000 0.447 157 E N 0.646 120.813 120.200 -0.056 0.000 2.347 157 E HA -0.114 4.236 4.350 0.000 0.000 0.196 157 E C 1.026 177.620 176.600 -0.010 0.000 1.008 157 E CA 0.425 56.805 56.400 -0.034 0.000 0.852 157 E CB 0.041 29.711 29.700 -0.049 0.000 0.783 157 E HN 0.405 nan 8.360 nan 0.000 0.505 158 K N 0.223 120.632 120.400 0.015 0.000 3.129 158 K HA 0.081 4.401 4.320 0.000 0.000 0.241 158 K C -0.054 176.541 176.600 -0.008 0.000 1.239 158 K CA 0.329 56.627 56.287 0.017 0.000 1.239 158 K CB -0.050 32.475 32.500 0.041 0.000 1.347 158 K HN 0.183 nan 8.250 nan 0.000 0.435 159 G N 2.133 110.916 108.800 -0.028 0.000 2.212 159 G HA2 -0.234 3.726 3.960 0.000 0.000 0.255 159 G HA3 -0.234 3.726 3.960 0.000 0.000 0.255 159 G C -0.841 173.964 174.900 -0.159 0.000 1.062 159 G CA 0.002 45.048 45.100 -0.090 0.000 0.815 159 G HN 0.672 nan 8.290 nan 0.000 0.497 160 H N 0.457 119.506 119.070 -0.035 0.000 2.466 160 H HA 0.518 5.074 4.556 0.000 0.000 0.338 160 H C -2.050 173.258 175.328 -0.032 0.000 1.091 160 H CA -1.493 54.536 56.048 -0.031 0.000 1.207 160 H CB 2.044 31.787 29.762 -0.033 0.000 1.466 160 H HN 0.144 nan 8.280 nan 0.000 0.493 161 P HA 0.085 nan 4.420 nan 0.000 0.276 161 P C 0.211 177.536 177.300 0.041 0.000 1.235 161 P CA -0.332 62.798 63.100 0.050 0.000 0.772 161 P CB 1.746 33.472 31.700 0.044 0.000 0.871 162 R N 2.132 122.624 120.500 -0.014 0.000 2.081 162 R HA -0.165 4.175 4.340 0.000 0.000 0.235 162 R C 2.285 178.595 176.300 0.017 0.000 1.131 162 R CA 1.899 57.974 56.100 -0.043 0.000 0.960 162 R CB -0.690 29.490 30.300 -0.201 0.000 0.856 162 R HN 0.459 nan 8.270 nan 0.000 0.436 163 Q N 0.175 120.001 119.800 0.044 0.000 2.197 163 Q HA -0.233 4.107 4.340 0.000 0.000 0.207 163 Q C 1.932 177.958 176.000 0.044 0.000 0.984 163 Q CA 1.858 57.696 55.803 0.059 0.000 0.869 163 Q CB -0.236 28.542 28.738 0.067 0.000 0.906 163 Q HN 0.502 nan 8.270 nan 0.000 0.426 164 Q N 0.240 120.064 119.800 0.041 0.000 1.990 164 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 164 Q C 1.896 177.905 176.000 0.014 0.000 0.980 164 Q CA 1.110 56.930 55.803 0.029 0.000 0.832 164 Q CB -0.220 28.550 28.738 0.053 0.000 0.897 164 Q HN 0.429 nan 8.270 nan 0.000 0.427 165 L N 0.689 121.933 121.223 0.035 0.000 2.189 165 L HA -0.161 4.179 4.340 0.000 0.000 0.214 165 L C 2.478 179.446 176.870 0.164 0.000 1.097 165 L CA 0.948 55.834 54.840 0.078 0.000 0.764 165 L CB -0.594 41.534 42.059 0.115 0.000 0.900 165 L HN 0.365 nan 8.230 nan 0.000 0.436 166 A N 0.009 122.891 122.820 0.104 0.000 2.167 166 A HA 0.048 4.368 4.320 0.000 0.000 0.214 166 A C 1.855 179.481 177.584 0.069 0.000 1.151 166 A CA 0.773 52.871 52.037 0.102 0.000 0.735 166 A CB -0.351 18.696 19.000 0.078 0.000 0.802 166 A HN 0.485 nan 8.150 nan 0.000 0.467 167 I N -2.211 118.376 120.570 0.028 0.000 4.070 167 I HA 0.206 4.376 4.170 0.000 0.000 0.328 167 I C 1.706 177.802 176.117 -0.035 0.000 1.298 167 I CA 0.170 61.475 61.300 0.008 0.000 1.173 167 I CB 0.024 38.026 38.000 0.002 0.000 1.051 167 I HN 0.129 nan 8.210 nan 0.000 0.409 168 I N 0.458 120.968 120.570 -0.099 0.000 2.185 168 I HA -0.039 4.131 4.170 0.000 0.000 0.235 168 I C 0.341 176.330 176.117 -0.214 0.000 1.069 168 I CA 0.966 62.130 61.300 -0.227 0.000 1.354 168 I CB -0.059 37.701 38.000 -0.400 0.000 1.093 168 I HN -0.035 nan 8.210 nan 0.000 0.411 169 F N 1.345 121.268 119.950 -0.045 0.000 2.424 169 F HA 0.340 4.867 4.527 0.000 0.000 0.356 169 F C 1.027 176.806 175.800 -0.034 0.000 1.110 169 F CA -0.798 57.174 58.000 -0.047 0.000 1.161 169 F CB 0.412 39.371 39.000 -0.068 0.000 1.115 169 F HN -0.090 nan 8.300 nan 0.000 0.507 170 G N 5.966 114.855 108.800 0.148 0.000 2.716 170 G HA2 0.450 4.410 3.960 0.000 0.000 0.296 170 G HA3 0.450 4.410 3.960 0.000 0.000 0.296 170 G C -0.067 174.879 174.900 0.077 0.000 0.811 170 G CA -0.246 44.905 45.100 0.086 0.000 1.758 170 G HN 0.716 nan 8.290 nan 0.000 0.512 171 I N -0.612 120.006 120.570 0.079 0.000 3.516 171 I HA 0.956 5.126 4.170 0.000 0.000 0.297 171 I C 0.476 176.629 176.117 0.061 0.000 1.139 171 I CA -1.678 59.656 61.300 0.055 0.000 1.020 171 I CB 1.804 39.819 38.000 0.025 0.000 1.341 171 I HN 0.237 nan 8.210 nan 0.000 0.490 172 G N 0.202 109.040 108.800 0.063 0.000 2.410 172 G HA2 0.477 4.437 3.960 0.000 0.000 0.330 172 G HA3 0.477 4.437 3.960 0.000 0.000 0.330 172 G C 0.500 175.455 174.900 0.093 0.000 1.142 172 G CA -0.599 44.545 45.100 0.072 0.000 0.902 172 G HN 0.523 nan 8.290 nan 0.000 0.491 173 V N 1.328 121.308 119.914 0.111 0.000 2.469 173 V HA -0.199 3.921 4.120 0.000 0.000 0.251 173 V C 2.910 179.147 176.094 0.239 0.000 1.064 173 V CA 2.426 64.821 62.300 0.158 0.000 1.066 173 V CB -0.493 31.449 31.823 0.198 0.000 0.667 173 V HN 0.704 nan 8.190 nan 0.000 0.461 174 S N -0.237 115.580 115.700 0.194 0.000 2.382 174 S HA -0.208 4.262 4.470 0.000 0.000 0.228 174 S C 2.044 176.751 174.600 0.179 0.000 1.027 174 S CA 1.832 60.148 58.200 0.193 0.000 0.991 174 S CB -0.507 62.755 63.200 0.104 0.000 0.823 174 S HN 0.678 nan 8.310 nan 0.000 0.469 175 T N 3.265 117.903 114.554 0.141 0.000 2.652 175 T HA -0.007 4.343 4.350 0.000 0.000 0.267 175 T C 1.791 176.601 174.700 0.184 0.000 1.039 175 T CA 1.182 63.375 62.100 0.155 0.000 1.153 175 T CB -0.596 68.351 68.868 0.132 0.000 0.863 175 T HN 0.237 nan 8.240 nan 0.000 0.428 176 L N -0.486 120.801 121.223 0.106 0.000 2.013 176 L HA -0.160 4.180 4.340 0.000 0.000 0.212 176 L C 2.452 179.360 176.870 0.063 0.000 1.073 176 L CA 1.706 56.583 54.840 0.060 0.000 0.753 176 L CB -0.684 41.391 42.059 0.026 0.000 0.890 176 L HN 0.308 nan 8.230 nan 0.000 0.432 177 Y N -0.788 119.573 120.300 0.101 0.000 2.352 177 Y HA -0.188 4.362 4.550 0.000 0.000 0.292 177 Y C 2.778 178.702 175.900 0.040 0.000 1.136 177 Y CA 1.014 59.164 58.100 0.084 0.000 1.227 177 Y CB -0.300 38.196 38.460 0.059 0.000 0.991 177 Y HN 0.061 nan 8.280 nan 0.000 0.545 178 R N -1.054 119.532 120.500 0.143 0.000 2.073 178 R HA -0.165 4.175 4.340 0.000 0.000 0.229 178 R C 1.715 177.963 176.300 -0.086 0.000 1.120 178 R CA 1.506 57.616 56.100 0.017 0.000 0.967 178 R CB -0.396 29.870 30.300 -0.056 0.000 0.862 178 R HN 0.317 nan 8.270 nan 0.000 0.436 179 Y N -0.710 119.407 120.300 -0.306 0.000 2.133 179 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 179 Y C 0.395 175.929 175.900 -0.610 0.000 1.134 179 Y CA 1.162 58.893 58.100 -0.615 0.000 1.133 179 Y CB 0.138 37.901 38.460 -1.162 0.000 0.987 179 Y HN -0.097 nan 8.280 nan 0.000 0.502 180 F N 1.192 121.233 119.950 0.152 0.000 2.366 180 F HA 0.373 4.900 4.527 0.000 0.000 0.366 180 F C -2.112 173.724 175.800 0.059 0.000 1.096 180 F CA -3.295 54.745 58.000 0.067 0.000 1.060 180 F CB 0.601 39.607 39.000 0.009 0.000 1.282 180 F HN -0.125 nan 8.300 nan 0.000 0.450 181 P HA 0.706 nan 4.420 nan 0.000 0.310 181 P C -0.136 177.271 177.300 0.178 0.000 1.384 181 P CA 0.843 64.059 63.100 0.194 0.000 0.858 181 P CB 1.755 33.540 31.700 0.141 0.000 2.156 182 A N -1.778 121.128 122.820 0.143 0.000 3.218 182 A HA 0.460 4.780 4.320 0.000 0.000 0.123 182 A C -0.159 177.474 177.584 0.083 0.000 1.380 182 A CA 0.687 52.790 52.037 0.109 0.000 1.781 182 A CB -0.775 18.297 19.000 0.121 0.000 1.684 182 A HN 0.532 nan 8.150 nan 0.000 0.736 183 S N -2.103 113.642 115.700 0.075 0.000 2.578 183 S HA 0.538 5.008 4.470 0.000 0.000 0.272 183 S C 0.512 175.134 174.600 0.037 0.000 1.145 183 S CA 0.988 59.217 58.200 0.049 0.000 0.835 183 S CB 1.069 64.292 63.200 0.038 0.000 1.104 183 S HN 2.005 nan 8.310 nan 0.000 0.458 184 S N 0.542 116.255 115.700 0.023 0.000 2.409 184 S HA -0.235 4.235 4.470 0.000 0.000 0.235 184 S C 0.502 175.103 174.600 0.001 0.000 1.289 184 S CA 2.089 60.295 58.200 0.011 0.000 1.702 184 S CB -1.539 61.668 63.200 0.013 0.000 2.277 184 S HN 0.769 nan 8.310 nan 0.000 0.660 185 I N 3.022 123.590 120.570 -0.005 0.000 2.206 185 I HA 0.209 4.379 4.170 0.000 0.000 0.292 185 I C 0.282 176.381 176.117 -0.032 0.000 1.156 185 I CA -0.041 61.249 61.300 -0.016 0.000 1.356 185 I CB -0.310 37.681 38.000 -0.015 0.000 1.494 185 I HN 0.287 nan 8.210 nan 0.000 0.601 186 K N 3.963 124.348 120.400 -0.025 0.000 2.350 186 K HA 0.847 5.167 4.320 0.000 0.000 0.241 186 K C -0.463 176.120 176.600 -0.029 0.000 0.994 186 K CA -0.867 55.402 56.287 -0.031 0.000 0.839 186 K CB 2.638 35.125 32.500 -0.022 0.000 1.244 186 K HN -0.015 nan 8.250 nan 0.000 0.443 187 K N -0.839 119.541 120.400 -0.032 0.000 3.003 187 K HA 0.155 4.475 4.320 0.000 0.000 0.299 187 K C -1.373 175.213 176.600 -0.024 0.000 3.002 187 K CA 0.756 57.028 56.287 -0.025 0.000 1.606 187 K CB 0.250 32.738 32.500 -0.021 0.000 3.214 187 K HN 0.974 nan 8.250 nan 0.000 0.284 188 R N -0.660 119.826 120.500 -0.024 0.000 2.888 188 R HA 0.594 4.934 4.340 0.000 0.000 0.277 188 R C -1.364 174.926 176.300 -0.017 0.000 0.981 188 R CA -0.654 55.435 56.100 -0.020 0.000 0.841 188 R CB 0.240 30.531 30.300 -0.016 0.000 1.405 188 R HN 0.072 nan 8.270 nan 0.000 0.472 189 M N 0.203 119.795 119.600 -0.014 0.000 4.198 189 M HA -0.139 4.341 4.480 0.000 0.000 0.157 189 M C -1.069 175.225 176.300 -0.010 0.000 1.509 189 M CA 0.917 56.210 55.300 -0.011 0.000 1.105 189 M CB -0.577 32.017 32.600 -0.010 0.000 1.326 189 M HN 0.879 nan 8.290 nan 0.000 0.190 190 N N 0.000 118.695 118.700 -0.008 0.000 1.763 190 N HA 0.000 4.740 4.740 0.000 0.000 0.220 190 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 190 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 190 N HN 0.000 nan 8.380 nan 0.000 0.667