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 2vpd_1_B DATA FIRST_RESID 172 DATA SEQUENCE MAAKVVYVFS TEMANKAAEA VLKGQVETIV SFHI 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 172 M HA 0.000 nan 4.480 nan 0.000 0.227 172 M C 0.000 176.298 176.300 -0.004 0.000 1.140 172 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 172 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 173 A N 0.949 123.767 122.820 -0.003 0.000 2.309 173 A HA 0.936 5.253 4.320 -0.005 0.000 0.298 173 A C 0.042 177.622 177.584 -0.006 0.000 1.165 173 A CA 0.218 52.253 52.037 -0.003 0.000 0.821 173 A CB 0.426 19.426 19.000 -0.001 0.000 1.102 173 A HN 0.882 nan 8.150 nan 0.000 0.500 174 A N 2.302 125.117 122.820 -0.008 0.000 2.401 174 A HA 0.807 5.124 4.320 -0.005 0.000 0.310 174 A C -0.332 177.242 177.584 -0.017 0.000 1.075 174 A CA -0.652 51.377 52.037 -0.014 0.000 0.746 174 A CB 1.368 20.358 19.000 -0.017 0.000 1.277 174 A HN 0.851 nan 8.150 nan 0.000 0.425 175 K N 0.943 121.327 120.400 -0.027 0.000 2.508 175 K HA 0.641 4.958 4.320 -0.005 0.000 0.260 175 K C -1.721 174.836 176.600 -0.071 0.000 0.949 175 K CA -0.578 55.688 56.287 -0.034 0.000 0.834 175 K CB 2.379 34.867 32.500 -0.020 0.000 1.365 175 K HN 0.476 nan 8.250 nan 0.000 0.437 176 V N 2.874 122.724 119.914 -0.106 0.000 2.394 176 V HA 0.391 4.508 4.120 -0.005 0.000 0.282 176 V C -0.519 175.390 176.094 -0.309 0.000 1.031 176 V CA -0.782 61.382 62.300 -0.226 0.000 0.881 176 V CB 1.365 33.018 31.823 -0.283 0.000 0.982 176 V HN 0.428 nan 8.190 nan 0.000 0.451 177 V N 5.267 124.994 119.914 -0.312 0.000 2.487 177 V HA 0.441 4.558 4.120 -0.005 0.000 0.298 177 V C -0.976 174.950 176.094 -0.280 0.000 1.028 177 V CA -0.843 61.330 62.300 -0.211 0.000 0.860 177 V CB 1.718 33.512 31.823 -0.048 0.000 0.991 177 V HN 0.733 nan 8.190 nan 0.000 0.427 178 Y N 3.243 123.620 120.300 0.129 0.000 2.336 178 Y HA 0.468 5.013 4.550 -0.008 0.000 0.335 178 Y C 0.342 176.335 175.900 0.155 0.000 1.046 178 Y CA -0.598 57.558 58.100 0.092 0.000 1.198 178 Y CB 1.156 39.734 38.460 0.196 0.000 1.182 178 Y HN 0.363 nan 8.280 nan 0.000 0.502 179 V N 5.290 125.290 119.914 0.143 0.000 2.407 179 V HA 0.279 4.396 4.120 -0.005 0.000 0.278 179 V C -0.385 175.766 176.094 0.095 0.000 1.037 179 V CA -0.912 61.486 62.300 0.163 0.000 0.900 179 V CB 0.315 32.178 31.823 0.066 0.000 0.983 179 V HN 0.517 nan 8.190 nan 0.000 0.459 180 F N 2.631 122.644 119.950 0.105 0.000 2.443 180 F HA 0.498 5.024 4.527 -0.001 0.000 0.335 180 F C 1.007 176.843 175.800 0.060 0.000 1.104 180 F CA -0.456 57.602 58.000 0.097 0.000 1.013 180 F CB 1.972 41.033 39.000 0.102 0.000 1.136 180 F HN 0.596 nan 8.300 nan 0.000 0.470 181 S N 0.606 116.420 115.700 0.191 0.000 2.624 181 S HA 0.132 4.599 4.470 -0.005 0.000 0.263 181 S C 1.005 175.697 174.600 0.154 0.000 1.287 181 S CA -0.505 57.773 58.200 0.130 0.000 0.990 181 S CB 1.118 64.362 63.200 0.074 0.000 0.950 181 S HN 0.671 nan 8.310 nan 0.000 0.561 182 T N 0.654 115.268 114.554 0.099 0.000 2.788 182 T HA -0.127 4.220 4.350 -0.005 0.000 0.268 182 T C 1.690 176.441 174.700 0.084 0.000 1.044 182 T CA 1.811 63.960 62.100 0.081 0.000 1.139 182 T CB -0.521 68.378 68.868 0.052 0.000 0.867 182 T HN 0.838 nan 8.240 nan 0.000 0.454 183 E N 0.425 120.671 120.200 0.077 0.000 2.031 183 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 183 E C 2.178 178.837 176.600 0.098 0.000 0.994 183 E CA 1.126 57.567 56.400 0.069 0.000 0.800 183 E CB -0.200 29.530 29.700 0.050 0.000 0.752 183 E HN 0.216 nan 8.360 nan 0.000 0.447 184 M N 0.723 120.402 119.600 0.132 0.000 2.149 184 M HA -0.108 4.369 4.480 -0.005 0.000 0.261 184 M C 1.949 178.439 176.300 0.316 0.000 1.064 184 M CA 1.943 57.362 55.300 0.198 0.000 1.102 184 M CB -0.488 32.214 32.600 0.170 0.000 1.369 184 M HN 0.251 nan 8.290 nan 0.000 0.408 185 A N -0.117 122.882 122.820 0.297 0.000 1.855 185 A HA -0.154 4.163 4.320 -0.005 0.000 0.215 185 A C 1.993 179.618 177.584 0.069 0.000 1.191 185 A CA 1.948 54.082 52.037 0.161 0.000 0.613 185 A CB -0.964 18.074 19.000 0.063 0.000 0.829 185 A HN 0.585 nan 8.150 nan 0.000 0.442 186 N N 0.129 118.867 118.700 0.064 0.000 2.149 186 N HA -0.140 4.597 4.740 -0.005 0.000 0.188 186 N C 1.620 177.156 175.510 0.043 0.000 1.019 186 N CA 1.543 54.615 53.050 0.038 0.000 0.857 186 N CB -0.310 38.198 38.487 0.035 0.000 0.997 186 N HN 0.566 nan 8.380 nan 0.000 0.426 187 K N 0.498 120.938 120.400 0.067 0.000 2.025 187 K HA 0.062 4.379 4.320 -0.005 0.000 0.207 187 K C 2.039 178.676 176.600 0.061 0.000 1.049 187 K CA 1.117 57.441 56.287 0.063 0.000 0.933 187 K CB -0.129 32.415 32.500 0.073 0.000 0.714 187 K HN 0.118 nan 8.250 nan 0.000 0.438 188 A N 1.433 124.307 122.820 0.090 0.000 1.933 188 A HA -0.115 4.202 4.320 -0.005 0.000 0.218 188 A C 2.311 179.896 177.584 0.002 0.000 1.175 188 A CA 1.842 53.916 52.037 0.062 0.000 0.628 188 A CB -0.555 18.525 19.000 0.134 0.000 0.814 188 A HN 0.347 nan 8.150 nan 0.000 0.444 189 A N -0.448 122.367 122.820 -0.008 0.000 1.898 189 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 189 A C 1.919 179.496 177.584 -0.012 0.000 1.181 189 A CA 1.455 53.476 52.037 -0.027 0.000 0.620 189 A CB -0.418 18.563 19.000 -0.032 0.000 0.819 189 A HN 0.447 nan 8.150 nan 0.000 0.442 190 E N 0.052 120.254 120.200 0.003 0.000 2.118 190 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 190 E C 2.223 178.828 176.600 0.008 0.000 0.992 190 E CA 1.262 57.666 56.400 0.007 0.000 0.804 190 E CB -0.416 29.293 29.700 0.015 0.000 0.741 190 E HN 0.597 nan 8.360 nan 0.000 0.458 191 A N 0.693 123.521 122.820 0.012 0.000 1.968 191 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 191 A C 2.498 180.083 177.584 0.001 0.000 1.169 191 A CA 0.862 52.909 52.037 0.017 0.000 0.638 191 A CB -0.199 18.822 19.000 0.034 0.000 0.812 191 A HN 0.122 nan 8.150 nan 0.000 0.446 192 V N -0.201 119.705 119.914 -0.013 0.000 2.591 192 V HA -0.135 3.982 4.120 -0.005 0.000 0.249 192 V C 2.430 178.513 176.094 -0.018 0.000 1.053 192 V CA 1.329 63.615 62.300 -0.023 0.000 1.068 192 V CB -0.672 31.128 31.823 -0.039 0.000 0.689 192 V HN 0.529 nan 8.190 nan 0.000 0.462 193 L N -0.204 121.010 121.223 -0.014 0.000 2.056 193 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 193 L C 2.027 178.892 176.870 -0.008 0.000 1.078 193 L CA 1.573 56.406 54.840 -0.011 0.000 0.749 193 L CB -0.354 41.700 42.059 -0.009 0.000 0.901 193 L HN 0.249 nan 8.230 nan 0.000 0.433 194 K N -0.025 120.373 120.400 -0.004 0.000 2.551 194 K HA 0.153 4.470 4.320 -0.005 0.000 0.204 194 K C 1.172 177.769 176.600 -0.005 0.000 1.033 194 K CA 0.502 56.788 56.287 -0.003 0.000 1.187 194 K CB 0.069 32.570 32.500 0.002 0.000 0.900 194 K HN 0.350 nan 8.250 nan 0.000 0.499 195 G N 1.717 110.512 108.800 -0.009 0.000 2.216 195 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.269 195 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.269 195 G C 0.823 175.714 174.900 -0.015 0.000 0.981 195 G CA 0.924 46.016 45.100 -0.013 0.000 0.658 195 G HN 0.487 nan 8.290 nan 0.000 0.539 196 Q N -0.796 118.998 119.800 -0.009 0.000 2.167 196 Q HA 0.236 4.573 4.340 -0.005 0.000 0.202 196 Q C 1.465 177.454 176.000 -0.018 0.000 0.970 196 Q CA 1.466 57.262 55.803 -0.012 0.000 0.855 196 Q CB 0.093 28.836 28.738 0.009 0.000 0.911 196 Q HN 1.107 nan 8.270 nan 0.000 0.438 197 V N -3.889 116.022 119.914 -0.005 0.000 3.040 197 V HA 0.302 4.420 4.120 -0.005 0.000 0.312 197 V C 0.631 176.711 176.094 -0.023 0.000 1.115 197 V CA -0.966 61.332 62.300 -0.004 0.000 0.998 197 V CB 2.168 34.008 31.823 0.027 0.000 1.042 197 V HN -0.135 nan 8.190 nan 0.000 0.433 198 E N 1.655 121.837 120.200 -0.029 0.000 1.999 198 E HA 0.010 4.357 4.350 -0.005 0.000 0.194 198 E C 1.063 177.635 176.600 -0.047 0.000 0.995 198 E CA 2.017 58.396 56.400 -0.034 0.000 0.825 198 E CB -0.104 29.578 29.700 -0.030 0.000 0.777 198 E HN 1.034 nan 8.360 nan 0.000 0.459 199 T N -2.151 112.362 114.554 -0.068 0.000 2.841 199 T HA 0.419 4.766 4.350 -0.005 0.000 0.276 199 T C 1.564 176.181 174.700 -0.138 0.000 1.003 199 T CA -0.473 61.573 62.100 -0.090 0.000 0.995 199 T CB 0.732 69.551 68.868 -0.082 0.000 1.260 199 T HN 0.140 nan 8.240 nan 0.000 0.581 200 I N -0.367 120.108 120.570 -0.159 0.000 2.928 200 I HA 0.139 4.306 4.170 -0.005 0.000 0.266 200 I C 1.612 177.559 176.117 -0.284 0.000 1.234 200 I CA 0.289 61.476 61.300 -0.189 0.000 1.483 200 I CB -0.383 37.463 38.000 -0.256 0.000 1.097 200 I HN 0.461 nan 8.210 nan 0.000 0.455 201 V N -2.084 117.637 119.914 -0.322 0.000 3.596 201 V HA 0.275 4.392 4.120 -0.005 0.000 0.289 201 V C 1.025 176.680 176.094 -0.731 0.000 1.336 201 V CA -0.116 61.835 62.300 -0.581 0.000 1.137 201 V CB -0.771 30.993 31.823 -0.099 0.000 0.966 201 V HN 0.302 nan 8.190 nan 0.000 0.428 202 S N 2.465 117.863 115.700 -0.503 0.000 4.085 202 S HA 0.415 4.882 4.470 -0.005 0.000 0.189 202 S C -0.138 174.319 174.600 -0.238 0.000 1.392 202 S CA -0.276 57.771 58.200 -0.256 0.000 0.972 202 S CB -1.177 61.957 63.200 -0.111 0.000 1.482 202 S HN 0.498 nan 8.310 nan 0.000 0.446 203 F N 2.808 122.700 119.950 -0.096 0.000 2.538 203 F HA 0.313 4.837 4.527 -0.004 0.000 0.371 203 F C 1.269 177.029 175.800 -0.066 0.000 1.087 203 F CA -0.505 57.396 58.000 -0.164 0.000 1.250 203 F CB 0.156 39.011 39.000 -0.241 0.000 1.110 203 F HN 0.463 nan 8.300 nan 0.000 0.570 204 H N 0.965 120.114 119.070 0.133 0.000 2.869 204 H HA 0.848 5.403 4.556 -0.001 0.000 0.342 204 H C -1.340 174.026 175.328 0.063 0.000 1.250 204 H CA -1.250 54.840 56.048 0.071 0.000 1.217 204 H CB 1.434 31.216 29.762 0.034 0.000 1.917 204 H HN 0.489 nan 8.280 nan 0.000 0.586 205 I N 0.000 120.693 120.570 0.205 0.000 2.984 205 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 205 I CA 0.000 61.366 61.300 0.109 0.000 1.566 205 I CB 0.000 38.037 38.000 0.062 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494