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 2vp7_1_B DATA FIRST_RESID 173 DATA SEQUENCE AAKVVYVFST EMANKAAEAV LKGQVETIVS FHI 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 173 A HA 0.000 nan 4.320 nan 0.000 0.244 173 A C 0.000 177.580 177.584 -0.006 0.000 1.274 173 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 173 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 174 A N 2.147 124.962 122.820 -0.008 0.000 2.413 174 A HA 0.946 5.266 4.320 0.001 0.000 0.307 174 A C -0.483 177.091 177.584 -0.016 0.000 1.087 174 A CA -0.613 51.415 52.037 -0.014 0.000 0.750 174 A CB 1.632 20.622 19.000 -0.017 0.000 1.296 174 A HN 0.918 nan 8.150 nan 0.000 0.423 175 K N 1.333 121.717 120.400 -0.026 0.000 2.464 175 K HA 0.626 4.947 4.320 0.001 0.000 0.253 175 K C -1.719 174.841 176.600 -0.067 0.000 0.933 175 K CA -0.502 55.766 56.287 -0.031 0.000 0.801 175 K CB 2.183 34.672 32.500 -0.019 0.000 1.271 175 K HN 0.471 nan 8.250 nan 0.000 0.430 176 V N 4.375 124.232 119.914 -0.096 0.000 2.439 176 V HA 0.335 4.455 4.120 0.001 0.000 0.282 176 V C -0.059 175.854 176.094 -0.302 0.000 1.039 176 V CA -0.700 61.473 62.300 -0.212 0.000 0.913 176 V CB 1.162 32.833 31.823 -0.253 0.000 0.983 176 V HN 0.571 nan 8.190 nan 0.000 0.460 177 V N 2.759 122.473 119.914 -0.334 0.000 2.815 177 V HA 0.685 4.805 4.120 0.001 0.000 0.314 177 V C -1.269 174.550 176.094 -0.459 0.000 1.064 177 V CA -0.945 61.188 62.300 -0.279 0.000 0.952 177 V CB 1.773 33.560 31.823 -0.060 0.000 1.020 177 V HN 0.621 nan 8.190 nan 0.000 0.439 178 Y N 1.698 122.093 120.300 0.158 0.000 2.330 178 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 178 Y C 0.240 176.251 175.900 0.185 0.000 1.036 178 Y CA -0.820 57.354 58.100 0.124 0.000 1.125 178 Y CB 1.934 40.545 38.460 0.252 0.000 1.194 178 Y HN 0.543 nan 8.280 nan 0.000 0.469 179 V N 5.016 125.017 119.914 0.145 0.000 2.370 179 V HA 0.319 4.439 4.120 0.001 0.000 0.279 179 V C -0.608 175.536 176.094 0.083 0.000 1.029 179 V CA -0.932 61.462 62.300 0.158 0.000 0.870 179 V CB 0.321 32.181 31.823 0.062 0.000 0.984 179 V HN 0.532 nan 8.190 nan 0.000 0.451 180 F N 3.019 123.034 119.950 0.107 0.000 2.427 180 F HA 0.470 4.997 4.527 0.001 0.000 0.346 180 F C 1.061 176.898 175.800 0.061 0.000 1.120 180 F CA -0.440 57.618 58.000 0.096 0.000 1.033 180 F CB 1.923 40.981 39.000 0.097 0.000 1.126 180 F HN 0.599 nan 8.300 nan 0.000 0.462 181 S N 1.092 116.900 115.700 0.180 0.000 2.596 181 S HA 0.075 4.545 4.470 0.001 0.000 0.260 181 S C 1.133 175.824 174.600 0.151 0.000 1.336 181 S CA -0.387 57.890 58.200 0.128 0.000 0.993 181 S CB 1.043 64.288 63.200 0.074 0.000 0.923 181 S HN 0.686 nan 8.310 nan 0.000 0.567 182 T N 0.895 115.509 114.554 0.099 0.000 2.684 182 T HA -0.178 4.173 4.350 0.001 0.000 0.267 182 T C 1.690 176.441 174.700 0.085 0.000 1.036 182 T CA 1.925 64.074 62.100 0.081 0.000 1.148 182 T CB -0.697 68.202 68.868 0.052 0.000 0.863 182 T HN 0.866 nan 8.240 nan 0.000 0.436 183 E N 0.217 120.461 120.200 0.074 0.000 2.070 183 E HA -0.186 4.165 4.350 0.001 0.000 0.197 183 E C 2.112 178.770 176.600 0.097 0.000 1.004 183 E CA 1.250 57.691 56.400 0.068 0.000 0.805 183 E CB -0.082 29.648 29.700 0.050 0.000 0.744 183 E HN 0.250 nan 8.360 nan 0.000 0.451 184 M N 0.072 119.754 119.600 0.136 0.000 2.254 184 M HA 0.003 4.483 4.480 0.001 0.000 0.265 184 M C 2.342 178.844 176.300 0.337 0.000 1.066 184 M CA 1.333 56.752 55.300 0.198 0.000 1.123 184 M CB -0.996 31.694 32.600 0.149 0.000 1.388 184 M HN 0.280 nan 8.290 nan 0.000 0.425 185 A N 0.846 123.856 122.820 0.317 0.000 1.877 185 A HA -0.176 4.145 4.320 0.001 0.000 0.216 185 A C 2.033 179.659 177.584 0.070 0.000 1.186 185 A CA 1.797 53.930 52.037 0.160 0.000 0.620 185 A CB -0.719 18.313 19.000 0.053 0.000 0.822 185 A HN 0.440 nan 8.150 nan 0.000 0.443 186 N N 0.038 118.781 118.700 0.071 0.000 2.120 186 N HA -0.117 4.623 4.740 0.001 0.000 0.188 186 N C 1.630 177.168 175.510 0.047 0.000 1.024 186 N CA 1.504 54.579 53.050 0.042 0.000 0.852 186 N CB -0.352 38.158 38.487 0.038 0.000 1.003 186 N HN 0.543 nan 8.380 nan 0.000 0.424 187 K N 0.573 121.015 120.400 0.070 0.000 2.063 187 K HA -0.019 4.301 4.320 0.001 0.000 0.208 187 K C 1.984 178.626 176.600 0.069 0.000 1.048 187 K CA 1.254 57.581 56.287 0.066 0.000 0.928 187 K CB -0.120 32.424 32.500 0.073 0.000 0.713 187 K HN 0.145 nan 8.250 nan 0.000 0.442 188 A N 1.336 124.217 122.820 0.102 0.000 1.898 188 A HA -0.076 4.245 4.320 0.001 0.000 0.216 188 A C 2.346 179.940 177.584 0.017 0.000 1.181 188 A CA 1.693 53.782 52.037 0.085 0.000 0.620 188 A CB -0.593 18.508 19.000 0.169 0.000 0.819 188 A HN 0.330 nan 8.150 nan 0.000 0.442 189 A N -0.267 122.553 122.820 -0.001 0.000 1.902 189 A HA -0.164 4.156 4.320 0.001 0.000 0.217 189 A C 1.944 179.524 177.584 -0.007 0.000 1.181 189 A CA 1.677 53.702 52.037 -0.021 0.000 0.623 189 A CB -0.464 18.520 19.000 -0.026 0.000 0.818 189 A HN 0.472 nan 8.150 nan 0.000 0.443 190 E N -0.041 120.163 120.200 0.007 0.000 2.085 190 E HA -0.191 4.160 4.350 0.001 0.000 0.194 190 E C 2.365 178.971 176.600 0.010 0.000 0.994 190 E CA 1.280 57.686 56.400 0.010 0.000 0.801 190 E CB -0.585 29.125 29.700 0.017 0.000 0.743 190 E HN 0.587 nan 8.360 nan 0.000 0.453 191 A N 1.017 123.848 122.820 0.019 0.000 1.908 191 A HA -0.150 4.170 4.320 0.001 0.000 0.218 191 A C 2.624 180.210 177.584 0.003 0.000 1.181 191 A CA 1.534 53.584 52.037 0.022 0.000 0.627 191 A CB -0.648 18.378 19.000 0.043 0.000 0.818 191 A HN 0.139 nan 8.150 nan 0.000 0.445 192 V N -0.019 119.890 119.914 -0.010 0.000 2.358 192 V HA -0.226 3.894 4.120 0.001 0.000 0.246 192 V C 2.525 178.608 176.094 -0.018 0.000 1.047 192 V CA 1.845 64.132 62.300 -0.022 0.000 1.035 192 V CB -0.711 31.091 31.823 -0.035 0.000 0.658 192 V HN 0.570 nan 8.190 nan 0.000 0.452 193 L N -0.478 120.737 121.223 -0.014 0.000 2.131 193 L HA -0.157 4.183 4.340 0.001 0.000 0.210 193 L C 2.243 179.108 176.870 -0.009 0.000 1.092 193 L CA 1.490 56.323 54.840 -0.012 0.000 0.759 193 L CB -0.477 41.576 42.059 -0.009 0.000 0.903 193 L HN 0.282 nan 8.230 nan 0.000 0.435 194 K N 0.053 120.450 120.400 -0.006 0.000 2.487 194 K HA 0.114 4.435 4.320 0.001 0.000 0.192 194 K C 1.097 177.692 176.600 -0.009 0.000 1.027 194 K CA 0.499 56.783 56.287 -0.004 0.000 1.054 194 K CB 0.136 32.637 32.500 0.002 0.000 0.824 194 K HN 0.348 nan 8.250 nan 0.000 0.510 195 G N 2.141 110.932 108.800 -0.014 0.000 2.283 195 G HA2 -0.332 3.628 3.960 0.001 0.000 0.280 195 G HA3 -0.332 3.628 3.960 0.001 0.000 0.280 195 G C 0.492 175.375 174.900 -0.027 0.000 1.029 195 G CA 0.574 45.661 45.100 -0.021 0.000 0.840 195 G HN 0.446 nan 8.290 nan 0.000 0.505 196 Q N -1.435 118.351 119.800 -0.023 0.000 2.269 196 Q HA 0.334 4.675 4.340 0.001 0.000 0.201 196 Q C 1.377 177.340 176.000 -0.062 0.000 0.946 196 Q CA 1.384 57.168 55.803 -0.033 0.000 0.877 196 Q CB 0.532 29.269 28.738 -0.000 0.000 0.963 196 Q HN 1.114 nan 8.270 nan 0.000 0.472 197 V N -3.561 116.328 119.914 -0.040 0.000 3.159 197 V HA 0.289 4.410 4.120 0.001 0.000 0.308 197 V C 0.413 176.478 176.094 -0.047 0.000 1.190 197 V CA -0.895 61.374 62.300 -0.051 0.000 1.037 197 V CB 2.010 33.825 31.823 -0.014 0.000 1.060 197 V HN 0.043 nan 8.190 nan 0.000 0.437 198 E N 1.141 121.310 120.200 -0.052 0.000 2.051 198 E HA 0.062 4.412 4.350 0.001 0.000 0.189 198 E C 0.827 177.396 176.600 -0.051 0.000 0.979 198 E CA 1.539 57.911 56.400 -0.046 0.000 0.803 198 E CB 0.270 29.946 29.700 -0.041 0.000 0.761 198 E HN 1.048 nan 8.360 nan 0.000 0.451 199 T N -2.716 111.797 114.554 -0.068 0.000 2.865 199 T HA 0.263 4.614 4.350 0.001 0.000 0.294 199 T C 1.122 175.747 174.700 -0.125 0.000 1.119 199 T CA -0.447 61.602 62.100 -0.084 0.000 1.007 199 T CB 0.980 69.802 68.868 -0.076 0.000 1.225 199 T HN 0.192 nan 8.240 nan 0.000 0.515 200 I N 0.184 120.671 120.570 -0.138 0.000 3.001 200 I HA 0.136 4.307 4.170 0.001 0.000 0.268 200 I C 1.329 177.306 176.117 -0.235 0.000 1.267 200 I CA 0.654 61.858 61.300 -0.160 0.000 1.472 200 I CB -0.380 37.483 38.000 -0.228 0.000 1.089 200 I HN 0.485 nan 8.210 nan 0.000 0.468 201 V N -2.498 117.237 119.914 -0.299 0.000 3.214 201 V HA 0.333 4.454 4.120 0.001 0.000 0.330 201 V C 0.892 176.584 176.094 -0.671 0.000 1.403 201 V CA -0.237 61.712 62.300 -0.585 0.000 1.143 201 V CB -0.530 31.251 31.823 -0.071 0.000 1.098 201 V HN 0.269 nan 8.190 nan 0.000 0.463 202 S N 2.441 117.873 115.700 -0.447 0.000 3.811 202 S HA 0.437 4.908 4.470 0.001 0.000 0.205 202 S C 0.036 174.551 174.600 -0.142 0.000 1.445 202 S CA -0.334 57.740 58.200 -0.210 0.000 1.097 202 S CB -1.058 62.085 63.200 -0.095 0.000 1.350 202 S HN 0.530 nan 8.310 nan 0.000 0.471 203 F N 3.333 123.267 119.950 -0.025 0.000 2.553 203 F HA 0.209 4.736 4.527 0.000 0.000 0.356 203 F C 1.566 177.384 175.800 0.029 0.000 1.142 203 F CA 0.099 58.052 58.000 -0.078 0.000 1.322 203 F CB 0.335 39.205 39.000 -0.216 0.000 1.126 203 F HN 0.463 nan 8.300 nan 0.000 0.599 204 H N 0.612 119.774 119.070 0.152 0.000 2.918 204 H HA 0.636 5.192 4.556 0.001 0.000 0.303 204 H C -1.749 173.612 175.328 0.056 0.000 1.380 204 H CA -1.077 55.014 56.048 0.073 0.000 1.134 204 H CB 1.245 31.029 29.762 0.036 0.000 1.842 204 H HN 0.550 nan 8.280 nan 0.000 0.533 205 I N 0.000 120.666 120.570 0.161 0.000 2.984 205 I HA 0.000 4.170 4.170 0.001 0.000 0.288 205 I CA 0.000 61.346 61.300 0.077 0.000 1.566 205 I CB 0.000 38.030 38.000 0.050 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494