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 3m4w_1_G DATA FIRST_RESID 135 DATA SEQUENCE VFNTLPMMGK ASPVXXXXXX XXXXXXXXXX XXXXQRRRIN AMLQDYELQR DATA SEQUENCE RLHSEQ 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 175.865 176.094 -0.381 0.000 1.182 135 V CA 0.000 62.070 62.300 -0.383 0.000 1.235 135 V CB 0.000 31.430 31.823 -0.655 0.000 1.184 136 F N 1.408 121.359 119.950 0.001 0.000 2.727 136 F HA 0.467 4.994 4.527 0.001 0.000 0.302 136 F C 0.939 176.740 175.800 0.001 0.000 1.097 136 F CA -0.020 57.981 58.000 0.001 0.000 1.330 136 F CB -0.373 38.627 39.000 0.001 0.000 1.084 136 F HN 0.215 nan 8.300 nan 0.000 0.578 137 N N 0.762 119.531 118.700 0.116 0.000 2.421 137 N HA -0.043 4.696 4.740 -0.002 0.000 0.260 137 N C 1.404 176.946 175.510 0.053 0.000 1.173 137 N CA 0.363 53.459 53.050 0.076 0.000 0.960 137 N CB 0.462 38.974 38.487 0.042 0.000 1.273 137 N HN 0.049 nan 8.380 nan 0.000 0.497 138 T N 2.897 117.488 114.554 0.061 0.000 2.759 138 T HA -0.049 4.300 4.350 -0.002 0.000 0.269 138 T C 0.589 175.306 174.700 0.028 0.000 1.042 138 T CA 1.203 63.330 62.100 0.044 0.000 1.140 138 T CB -0.129 68.765 68.868 0.044 0.000 0.864 138 T HN 0.444 nan 8.240 nan 0.000 0.455 139 L N 2.469 123.708 121.223 0.026 0.000 2.408 139 L HA 0.418 4.757 4.340 -0.002 0.000 0.257 139 L C -2.487 174.392 176.870 0.016 0.000 1.053 139 L CA -1.994 52.857 54.840 0.018 0.000 0.922 139 L CB 1.609 43.678 42.059 0.016 0.000 1.261 139 L HN 0.013 nan 8.230 nan 0.000 0.458 140 P HA 0.091 nan 4.420 nan 0.000 0.267 140 P C -0.229 177.077 177.300 0.009 0.000 1.205 140 P CA -0.125 62.980 63.100 0.010 0.000 0.765 140 P CB 0.533 32.236 31.700 0.006 0.000 0.828 141 M N 2.400 122.005 119.600 0.010 0.000 2.239 141 M HA 0.342 4.821 4.480 -0.002 0.000 0.348 141 M C 0.353 176.658 176.300 0.009 0.000 1.239 141 M CA -0.337 54.969 55.300 0.009 0.000 1.114 141 M CB 0.020 32.626 32.600 0.009 0.000 1.641 141 M HN 0.276 nan 8.290 nan 0.000 0.453 142 M N 1.703 121.308 119.600 0.009 0.000 2.536 142 M HA -0.073 4.406 4.480 -0.002 0.000 0.206 142 M C -0.220 176.085 176.300 0.008 0.000 0.587 142 M CA 1.018 56.324 55.300 0.009 0.000 0.577 142 M CB -1.628 30.980 32.600 0.013 0.000 1.897 142 M HN 1.112 nan 8.290 nan 0.000 0.848 143 G N 1.433 110.237 108.800 0.006 0.000 2.683 143 G HA2 0.320 4.279 3.960 -0.002 0.000 0.260 143 G HA3 0.320 4.279 3.960 -0.002 0.000 0.260 143 G C 0.703 175.604 174.900 0.002 0.000 1.238 143 G CA -0.177 44.925 45.100 0.004 0.000 0.934 143 G HN 0.546 nan 8.290 nan 0.000 0.534 144 K N 0.023 120.424 120.400 0.001 0.000 2.217 144 K HA -0.004 4.316 4.320 -0.002 0.000 0.202 144 K C 1.951 178.548 176.600 -0.004 0.000 1.051 144 K CA 1.118 57.404 56.287 -0.001 0.000 0.952 144 K CB -0.039 32.461 32.500 -0.001 0.000 0.736 144 K HN 0.395 nan 8.250 nan 0.000 0.453 145 A N 1.877 124.695 122.820 -0.003 0.000 2.577 145 A HA 0.103 4.422 4.320 -0.002 0.000 0.280 145 A C 0.370 177.951 177.584 -0.005 0.000 1.331 145 A CA -0.353 51.681 52.037 -0.005 0.000 0.935 145 A CB -0.235 18.764 19.000 -0.003 0.000 1.082 145 A HN 0.194 nan 8.150 nan 0.000 0.525 146 S N 0.312 116.009 115.700 -0.005 0.000 2.586 146 S HA 0.566 5.035 4.470 -0.002 0.000 0.274 146 S C -2.656 171.938 174.600 -0.009 0.000 1.281 146 S CA -1.154 57.043 58.200 -0.005 0.000 1.035 146 S CB 0.290 63.489 63.200 -0.002 0.000 0.962 146 S HN 0.161 nan 8.310 nan 0.000 0.512 147 P HA 0.133 nan 4.420 nan 0.000 0.264 147 P C 0.515 177.805 177.300 -0.017 0.000 1.193 147 P CA -0.357 62.735 63.100 -0.013 0.000 0.763 147 P CB 0.326 32.020 31.700 -0.010 0.000 0.810 170 R N 1.135 121.636 120.500 0.001 0.000 2.423 170 R HA 0.211 4.550 4.340 -0.002 0.000 0.248 170 R C 1.405 177.706 176.300 0.002 0.000 1.019 170 R CA 0.110 56.210 56.100 0.001 0.000 1.119 170 R CB 0.271 30.571 30.300 0.001 0.000 1.176 170 R HN -0.019 nan 8.270 nan 0.000 0.526 171 R N 0.625 121.126 120.500 0.003 0.000 2.334 171 R HA 0.087 4.426 4.340 -0.002 0.000 0.212 171 R C 1.499 177.802 176.300 0.004 0.000 0.897 171 R CA 0.246 56.349 56.100 0.004 0.000 1.056 171 R CB 0.244 30.546 30.300 0.004 0.000 1.046 171 R HN 0.113 nan 8.270 nan 0.000 0.513 172 R N 0.963 121.465 120.500 0.003 0.000 2.090 172 R HA 0.007 4.346 4.340 -0.002 0.000 0.219 172 R C 2.319 178.621 176.300 0.004 0.000 1.100 172 R CA 1.163 57.265 56.100 0.004 0.000 0.991 172 R CB -0.190 30.111 30.300 0.002 0.000 0.893 172 R HN 0.297 nan 8.270 nan 0.000 0.443 173 I N -1.245 119.326 120.570 0.001 0.000 2.193 173 I HA -0.118 4.051 4.170 -0.002 0.000 0.240 173 I C 1.455 177.575 176.117 0.005 0.000 1.084 173 I CA 1.323 62.623 61.300 -0.001 0.000 1.365 173 I CB -0.688 37.309 38.000 -0.006 0.000 1.064 173 I HN 0.013 nan 8.210 nan 0.000 0.410 174 N N 1.489 120.193 118.700 0.007 0.000 2.513 174 N HA -0.114 4.626 4.740 -0.002 0.000 0.187 174 N C 1.782 177.302 175.510 0.017 0.000 1.056 174 N CA 1.423 54.480 53.050 0.012 0.000 0.907 174 N CB 0.003 38.495 38.487 0.010 0.000 0.954 174 N HN 0.647 nan 8.380 nan 0.000 0.445 175 A N 0.767 123.596 122.820 0.015 0.000 1.887 175 A HA 0.072 4.391 4.320 -0.002 0.000 0.212 175 A C 2.170 179.770 177.584 0.026 0.000 1.198 175 A CA 0.411 52.458 52.037 0.017 0.000 0.628 175 A CB -0.186 18.821 19.000 0.012 0.000 0.847 175 A HN 0.127 nan 8.150 nan 0.000 0.449 176 M N -0.376 119.239 119.600 0.025 0.000 2.374 176 M HA 0.025 4.504 4.480 -0.002 0.000 0.264 176 M C 1.845 178.182 176.300 0.062 0.000 1.067 176 M CA 0.869 56.191 55.300 0.035 0.000 1.103 176 M CB -0.356 32.254 32.600 0.017 0.000 1.402 176 M HN 0.325 nan 8.290 nan 0.000 0.444 177 L N -0.198 121.057 121.223 0.054 0.000 2.072 177 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 177 L C 2.531 179.475 176.870 0.123 0.000 1.079 177 L CA 1.245 56.137 54.840 0.086 0.000 0.752 177 L CB -0.378 41.711 42.059 0.050 0.000 0.906 177 L HN 0.359 nan 8.230 nan 0.000 0.436 178 Q N -0.780 119.061 119.800 0.070 0.000 2.230 178 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 178 Q C 1.460 177.479 176.000 0.032 0.000 0.963 178 Q CA 1.309 57.139 55.803 0.044 0.000 0.866 178 Q CB -0.030 28.721 28.738 0.022 0.000 0.931 178 Q HN 0.400 nan 8.270 nan 0.000 0.452 179 D N 0.023 120.452 120.400 0.048 0.000 2.194 179 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 179 D C 1.624 177.948 176.300 0.041 0.000 0.964 179 D CA 0.629 54.646 54.000 0.029 0.000 0.846 179 D CB -0.032 40.790 40.800 0.037 0.000 0.962 179 D HN 0.230 nan 8.370 nan 0.000 0.490 180 Y N 1.466 121.752 120.300 -0.023 0.000 2.181 180 Y HA -0.133 4.416 4.550 -0.002 0.000 0.288 180 Y C 1.907 177.790 175.900 -0.029 0.000 1.146 180 Y CA 1.688 59.775 58.100 -0.021 0.000 1.164 180 Y CB -0.186 38.267 38.460 -0.012 0.000 0.982 180 Y HN -0.090 nan 8.280 nan 0.000 0.515 181 E N 0.214 120.294 120.200 -0.200 0.000 2.077 181 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 181 E C 2.223 178.685 176.600 -0.231 0.000 0.989 181 E CA 1.336 57.570 56.400 -0.276 0.000 0.800 181 E CB -0.741 28.908 29.700 -0.085 0.000 0.746 181 E HN 0.521 nan 8.360 nan 0.000 0.452 182 L N 1.511 122.642 121.223 -0.154 0.000 2.027 182 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 182 L C 2.111 178.850 176.870 -0.218 0.000 1.074 182 L CA 1.695 56.446 54.840 -0.149 0.000 0.745 182 L CB -0.497 41.498 42.059 -0.106 0.000 0.898 182 L HN -0.059 nan 8.230 nan 0.000 0.433 183 Q N 0.511 120.173 119.800 -0.231 0.000 2.170 183 Q HA -0.197 4.142 4.340 -0.002 0.000 0.203 183 Q C 2.199 178.039 176.000 -0.268 0.000 0.976 183 Q CA 1.870 57.495 55.803 -0.296 0.000 0.858 183 Q CB -0.520 28.130 28.738 -0.146 0.000 0.907 183 Q HN 0.721 nan 8.270 nan 0.000 0.433 184 R N -0.432 119.892 120.500 -0.293 0.000 2.299 184 R HA 0.124 4.463 4.340 -0.002 0.000 0.197 184 R C 1.652 177.851 176.300 -0.168 0.000 0.971 184 R CA 0.410 56.366 56.100 -0.240 0.000 1.030 184 R CB 0.113 30.175 30.300 -0.396 0.000 0.932 184 R HN 0.053 nan 8.270 nan 0.000 0.477 185 R N 0.225 120.619 120.500 -0.177 0.000 2.142 185 R HA 0.261 4.600 4.340 -0.002 0.000 0.204 185 R C 2.167 178.408 176.300 -0.099 0.000 1.059 185 R CA 0.216 56.244 56.100 -0.120 0.000 1.055 185 R CB 0.020 30.252 30.300 -0.114 0.000 0.976 185 R HN 0.114 nan 8.270 nan 0.000 0.483 186 L N -0.043 121.080 121.223 -0.167 0.000 1.988 186 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 186 L C 0.935 177.810 176.870 0.008 0.000 1.071 186 L CA 1.504 56.257 54.840 -0.145 0.000 0.744 186 L CB -0.318 41.531 42.059 -0.349 0.000 0.893 186 L HN 0.345 nan 8.230 nan 0.000 0.433 187 H N -0.576 118.473 119.070 -0.034 0.000 2.640 187 H HA 0.138 4.693 4.556 -0.002 0.000 0.312 187 H C 1.177 176.488 175.328 -0.029 0.000 1.110 187 H CA -0.470 55.563 56.048 -0.026 0.000 1.098 187 H CB 0.041 29.792 29.762 -0.019 0.000 1.485 187 H HN 0.318 nan 8.280 nan 0.000 0.526 188 S N 0.319 116.051 115.700 0.054 0.000 2.700 188 S HA 0.047 4.516 4.470 -0.002 0.000 0.250 188 S C 0.450 175.066 174.600 0.027 0.000 1.355 188 S CA -0.352 57.858 58.200 0.016 0.000 0.970 188 S CB 1.068 64.263 63.200 -0.008 0.000 0.975 188 S HN 0.500 nan 8.310 nan 0.000 0.563 189 E N -1.077 119.131 120.200 0.013 0.000 2.433 189 E HA 0.631 4.980 4.350 -0.002 0.000 0.273 189 E C -1.020 175.585 176.600 0.007 0.000 0.950 189 E CA -0.844 55.563 56.400 0.012 0.000 0.796 189 E CB 1.726 31.434 29.700 0.013 0.000 1.330 189 E HN 0.680 nan 8.360 nan 0.000 0.455 190 Q N 0.000 119.804 119.800 0.006 0.000 0.000 190 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 190 Q CA 0.000 55.805 55.803 0.004 0.000 0.000 190 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 190 Q HN 0.000 nan 8.270 nan 0.000 0.000