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 2vpb_1_B DATA FIRST_RESID 171 DATA SEQUENCE AMAAKVVYVF STEMANKAAE AVLKGQVETI VSFHI 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 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.584 177.584 0.000 0.000 1.274 171 A CA 0.000 52.038 52.037 0.001 0.000 0.836 171 A CB 0.000 19.001 19.000 0.002 0.000 0.831 172 M N 1.507 121.107 119.600 0.000 0.000 2.591 172 M HA 0.891 5.363 4.480 -0.013 0.000 0.306 172 M C -0.468 175.832 176.300 -0.001 0.000 1.190 172 M CA 0.326 55.626 55.300 -0.001 0.000 0.889 172 M CB 2.112 34.711 32.600 -0.002 0.000 1.728 172 M HN 2.107 nan 8.290 nan 0.000 0.458 173 A N 2.037 124.856 122.820 -0.002 0.000 2.593 173 A HA 1.027 5.340 4.320 -0.013 0.000 0.290 173 A C -1.899 175.682 177.584 -0.005 0.000 1.126 173 A CA -0.356 51.680 52.037 -0.002 0.000 0.695 173 A CB 1.288 20.288 19.000 0.001 0.000 1.290 173 A HN 1.295 nan 8.150 nan 0.000 0.414 174 A N 0.248 123.064 122.820 -0.007 0.000 2.498 174 A HA 0.839 5.151 4.320 -0.013 0.000 0.298 174 A C -0.755 176.820 177.584 -0.016 0.000 1.075 174 A CA -0.539 51.490 52.037 -0.013 0.000 0.714 174 A CB 1.538 20.528 19.000 -0.017 0.000 1.299 174 A HN 0.821 nan 8.150 nan 0.000 0.407 175 K N 0.825 121.210 120.400 -0.025 0.000 2.422 175 K HA 0.636 4.948 4.320 -0.013 0.000 0.251 175 K C -1.567 174.993 176.600 -0.068 0.000 0.933 175 K CA -0.508 55.760 56.287 -0.031 0.000 0.798 175 K CB 2.250 34.737 32.500 -0.020 0.000 1.238 175 K HN 0.472 nan 8.250 nan 0.000 0.428 176 V N 3.931 123.784 119.914 -0.101 0.000 2.407 176 V HA 0.336 4.448 4.120 -0.013 0.000 0.278 176 V C -0.512 175.408 176.094 -0.290 0.000 1.037 176 V CA -0.719 61.446 62.300 -0.224 0.000 0.900 176 V CB 1.466 33.107 31.823 -0.302 0.000 0.983 176 V HN 0.460 nan 8.190 nan 0.000 0.459 177 V N 5.561 125.298 119.914 -0.294 0.000 2.448 177 V HA 0.428 4.540 4.120 -0.013 0.000 0.295 177 V C -0.891 175.049 176.094 -0.256 0.000 1.025 177 V CA -0.848 61.341 62.300 -0.185 0.000 0.859 177 V CB 1.584 33.379 31.823 -0.047 0.000 0.988 177 V HN 0.706 nan 8.190 nan 0.000 0.431 178 Y N 3.229 123.612 120.300 0.138 0.000 2.316 178 Y HA 0.474 5.014 4.550 -0.015 0.000 0.331 178 Y C 0.318 176.305 175.900 0.145 0.000 1.083 178 Y CA -0.543 57.619 58.100 0.104 0.000 1.206 178 Y CB 1.421 40.017 38.460 0.227 0.000 1.195 178 Y HN 0.357 nan 8.280 nan 0.000 0.497 179 V N 5.629 125.632 119.914 0.150 0.000 2.328 179 V HA 0.285 4.397 4.120 -0.013 0.000 0.278 179 V C -0.583 175.563 176.094 0.087 0.000 1.021 179 V CA -0.991 61.400 62.300 0.152 0.000 0.838 179 V CB -0.044 31.820 31.823 0.068 0.000 0.999 179 V HN 0.508 nan 8.190 nan 0.000 0.447 180 F N 3.129 123.146 119.950 0.111 0.000 2.410 180 F HA 0.452 4.975 4.527 -0.007 0.000 0.349 180 F C 1.235 177.071 175.800 0.060 0.000 1.117 180 F CA -0.311 57.745 58.000 0.093 0.000 1.104 180 F CB 1.737 40.792 39.000 0.091 0.000 1.122 180 F HN 0.593 nan 8.300 nan 0.000 0.483 181 S N 1.107 116.919 115.700 0.186 0.000 2.596 181 S HA 0.047 4.509 4.470 -0.013 0.000 0.260 181 S C 1.157 175.849 174.600 0.154 0.000 1.336 181 S CA -0.402 57.879 58.200 0.134 0.000 0.993 181 S CB 0.935 64.183 63.200 0.081 0.000 0.923 181 S HN 0.692 nan 8.310 nan 0.000 0.567 182 T N 0.717 115.331 114.554 0.100 0.000 2.720 182 T HA -0.160 4.182 4.350 -0.013 0.000 0.268 182 T C 1.686 176.436 174.700 0.083 0.000 1.037 182 T CA 1.837 63.985 62.100 0.079 0.000 1.144 182 T CB -0.616 68.283 68.868 0.051 0.000 0.864 182 T HN 0.835 nan 8.240 nan 0.000 0.444 183 E N 0.235 120.481 120.200 0.078 0.000 2.058 183 E HA -0.216 4.126 4.350 -0.013 0.000 0.194 183 E C 2.182 178.844 176.600 0.104 0.000 0.997 183 E CA 1.352 57.795 56.400 0.072 0.000 0.801 183 E CB -0.176 29.557 29.700 0.055 0.000 0.746 183 E HN 0.316 nan 8.360 nan 0.000 0.450 184 M N 0.717 120.407 119.600 0.150 0.000 2.086 184 M HA -0.070 4.402 4.480 -0.013 0.000 0.261 184 M C 2.037 178.544 176.300 0.346 0.000 1.067 184 M CA 2.001 57.444 55.300 0.238 0.000 1.116 184 M CB -0.395 32.347 32.600 0.236 0.000 1.348 184 M HN 0.182 nan 8.290 nan 0.000 0.407 185 A N 0.207 123.208 122.820 0.302 0.000 1.883 185 A HA -0.193 4.119 4.320 -0.013 0.000 0.217 185 A C 2.003 179.604 177.584 0.028 0.000 1.186 185 A CA 2.157 54.244 52.037 0.083 0.000 0.624 185 A CB -1.068 17.931 19.000 -0.002 0.000 0.822 185 A HN 0.636 nan 8.150 nan 0.000 0.444 186 N N -0.095 118.636 118.700 0.051 0.000 2.142 186 N HA -0.102 4.630 4.740 -0.013 0.000 0.186 186 N C 1.630 177.162 175.510 0.038 0.000 1.023 186 N CA 1.482 54.549 53.050 0.029 0.000 0.852 186 N CB -0.324 38.181 38.487 0.031 0.000 0.998 186 N HN 0.566 nan 8.380 nan 0.000 0.424 187 K N 0.573 121.014 120.400 0.068 0.000 2.097 187 K HA 0.043 4.355 4.320 -0.013 0.000 0.205 187 K C 1.993 178.636 176.600 0.071 0.000 1.050 187 K CA 1.124 57.453 56.287 0.069 0.000 0.938 187 K CB -0.075 32.474 32.500 0.082 0.000 0.718 187 K HN 0.120 nan 8.250 nan 0.000 0.442 188 A N 1.447 124.326 122.820 0.100 0.000 1.930 188 A HA -0.069 4.243 4.320 -0.013 0.000 0.217 188 A C 2.356 179.939 177.584 -0.002 0.000 1.175 188 A CA 1.657 53.739 52.037 0.075 0.000 0.627 188 A CB -0.599 18.480 19.000 0.132 0.000 0.815 188 A HN 0.315 nan 8.150 nan 0.000 0.443 189 A N -0.331 122.474 122.820 -0.025 0.000 1.902 189 A HA -0.169 4.143 4.320 -0.013 0.000 0.217 189 A C 1.949 179.522 177.584 -0.018 0.000 1.181 189 A CA 1.730 53.744 52.037 -0.038 0.000 0.623 189 A CB -0.438 18.536 19.000 -0.043 0.000 0.818 189 A HN 0.449 nan 8.150 nan 0.000 0.443 190 E N -0.071 120.129 120.200 -0.000 0.000 2.077 190 E HA -0.163 4.179 4.350 -0.013 0.000 0.193 190 E C 2.368 178.971 176.600 0.005 0.000 0.989 190 E CA 1.253 57.656 56.400 0.004 0.000 0.800 190 E CB -0.591 29.118 29.700 0.014 0.000 0.746 190 E HN 0.579 nan 8.360 nan 0.000 0.452 191 A N 0.919 123.747 122.820 0.014 0.000 1.902 191 A HA -0.151 4.161 4.320 -0.013 0.000 0.217 191 A C 2.629 180.209 177.584 -0.007 0.000 1.181 191 A CA 1.537 53.584 52.037 0.016 0.000 0.623 191 A CB -0.676 18.349 19.000 0.040 0.000 0.818 191 A HN 0.141 nan 8.150 nan 0.000 0.443 192 V N 0.069 119.971 119.914 -0.021 0.000 2.295 192 V HA -0.253 3.859 4.120 -0.013 0.000 0.246 192 V C 2.562 178.639 176.094 -0.028 0.000 1.049 192 V CA 1.983 64.262 62.300 -0.035 0.000 1.024 192 V CB -0.751 31.043 31.823 -0.048 0.000 0.648 192 V HN 0.578 nan 8.190 nan 0.000 0.447 193 L N -0.485 120.724 121.223 -0.022 0.000 2.131 193 L HA -0.177 4.155 4.340 -0.013 0.000 0.210 193 L C 2.309 179.171 176.870 -0.014 0.000 1.092 193 L CA 1.552 56.382 54.840 -0.018 0.000 0.759 193 L CB -0.529 41.522 42.059 -0.014 0.000 0.903 193 L HN 0.290 nan 8.230 nan 0.000 0.435 194 K N -0.040 120.354 120.400 -0.011 0.000 2.487 194 K HA 0.094 4.406 4.320 -0.013 0.000 0.192 194 K C 1.197 177.788 176.600 -0.014 0.000 1.027 194 K CA 0.554 56.836 56.287 -0.008 0.000 1.054 194 K CB 0.126 32.626 32.500 -0.001 0.000 0.824 194 K HN 0.399 nan 8.250 nan 0.000 0.510 195 G N 1.793 110.580 108.800 -0.021 0.000 2.153 195 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.252 195 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.252 195 G C 0.605 175.481 174.900 -0.040 0.000 0.994 195 G CA 0.534 45.617 45.100 -0.030 0.000 0.698 195 G HN 0.428 nan 8.290 nan 0.000 0.521 196 Q N -1.041 118.737 119.800 -0.036 0.000 2.212 196 Q HA 0.338 4.671 4.340 -0.013 0.000 0.199 196 Q C 1.339 177.276 176.000 -0.106 0.000 0.950 196 Q CA 1.447 57.220 55.803 -0.050 0.000 0.863 196 Q CB 0.473 29.207 28.738 -0.006 0.000 0.944 196 Q HN 1.126 nan 8.270 nan 0.000 0.465 197 V N -3.552 116.312 119.914 -0.084 0.000 3.078 197 V HA 0.317 4.429 4.120 -0.013 0.000 0.311 197 V C 0.446 176.489 176.094 -0.086 0.000 1.138 197 V CA -0.906 61.327 62.300 -0.112 0.000 1.007 197 V CB 2.138 33.913 31.823 -0.080 0.000 1.045 197 V HN -0.151 nan 8.190 nan 0.000 0.432 198 E N 1.391 121.537 120.200 -0.089 0.000 2.107 198 E HA 0.067 4.409 4.350 -0.013 0.000 0.191 198 E C 0.985 177.542 176.600 -0.071 0.000 0.982 198 E CA 1.741 58.099 56.400 -0.070 0.000 0.809 198 E CB 0.201 29.864 29.700 -0.062 0.000 0.756 198 E HN 1.045 nan 8.360 nan 0.000 0.459 199 T N -2.798 111.702 114.554 -0.091 0.000 2.864 199 T HA 0.385 4.727 4.350 -0.013 0.000 0.299 199 T C 1.192 175.805 174.700 -0.144 0.000 1.166 199 T CA -0.654 61.384 62.100 -0.103 0.000 1.007 199 T CB 0.975 69.787 68.868 -0.093 0.000 1.219 199 T HN 0.041 nan 8.240 nan 0.000 0.506 200 I N 0.260 120.738 120.570 -0.154 0.000 2.916 200 I HA 0.123 4.285 4.170 -0.013 0.000 0.267 200 I C 1.290 177.267 176.117 -0.235 0.000 1.263 200 I CA 0.786 61.982 61.300 -0.174 0.000 1.471 200 I CB -0.398 37.439 38.000 -0.271 0.000 1.089 200 I HN 0.492 nan 8.210 nan 0.000 0.468 201 V N -2.471 117.243 119.914 -0.332 0.000 3.214 201 V HA 0.345 4.457 4.120 -0.013 0.000 0.330 201 V C 0.797 176.406 176.094 -0.809 0.000 1.403 201 V CA -0.284 61.592 62.300 -0.707 0.000 1.143 201 V CB -0.484 31.241 31.823 -0.163 0.000 1.098 201 V HN 0.263 nan 8.190 nan 0.000 0.463 202 S N 2.606 117.995 115.700 -0.518 0.000 4.069 202 S HA 0.458 4.920 4.470 -0.013 0.000 0.192 202 S C -0.036 174.475 174.600 -0.148 0.000 1.441 202 S CA -0.309 57.740 58.200 -0.251 0.000 0.994 202 S CB -1.043 62.076 63.200 -0.135 0.000 1.456 202 S HN 0.529 nan 8.310 nan 0.000 0.458 203 F N 2.496 122.464 119.950 0.029 0.000 2.506 203 F HA 0.371 4.894 4.527 -0.006 0.000 0.351 203 F C 1.275 177.137 175.800 0.104 0.000 1.136 203 F CA -0.172 57.831 58.000 0.005 0.000 1.298 203 F CB 0.214 39.129 39.000 -0.142 0.000 1.145 203 F HN 0.530 nan 8.300 nan 0.000 0.593 204 H N -0.251 118.913 119.070 0.156 0.000 2.902 204 H HA 0.649 5.198 4.556 -0.011 0.000 0.297 204 H C -1.630 173.736 175.328 0.062 0.000 1.406 204 H CA -1.254 54.842 56.048 0.080 0.000 1.134 204 H CB 0.701 30.488 29.762 0.041 0.000 1.833 204 H HN 0.443 nan 8.280 nan 0.000 0.527 205 I N 0.000 120.627 120.570 0.095 0.000 0.000 205 I HA 0.000 4.162 4.170 -0.013 0.000 0.000 205 I CA 0.000 61.319 61.300 0.031 0.000 0.000 205 I CB 0.000 38.026 38.000 0.044 0.000 0.000 205 I HN 0.000 nan 8.210 nan 0.000 0.000