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 2vpg_1_D DATA FIRST_RESID 174 DATA SEQUENCE GAMVYVFSTE MANKAAEAVL KGQVETIVSF 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 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 174 G C 0.000 174.903 174.900 0.005 0.000 0.946 174 G CA 0.000 45.123 45.100 0.038 0.000 0.502 175 A N -0.978 121.832 122.820 -0.017 0.000 1.997 175 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 175 A C 1.360 178.873 177.584 -0.118 0.000 1.178 175 A CA 0.886 52.892 52.037 -0.051 0.000 0.698 175 A CB -0.300 18.675 19.000 -0.041 0.000 0.842 175 A HN 0.463 nan 8.150 nan 0.000 0.458 176 M N 0.597 120.095 119.600 -0.171 0.000 2.248 176 M HA 0.244 4.724 4.480 -0.000 0.000 0.337 176 M C -0.647 175.352 176.300 -0.501 0.000 1.121 176 M CA 0.264 55.319 55.300 -0.408 0.000 1.155 176 M CB 0.747 32.991 32.600 -0.593 0.000 1.514 176 M HN -0.010 nan 8.290 nan 0.000 0.452 177 V N 4.461 124.038 119.914 -0.562 0.000 2.444 177 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 177 V C -1.152 174.659 176.094 -0.473 0.000 1.022 177 V CA -0.687 61.385 62.300 -0.380 0.000 0.850 177 V CB 1.241 32.949 31.823 -0.193 0.000 0.992 177 V HN 0.614 nan 8.190 nan 0.000 0.426 178 Y N 3.622 123.922 120.300 0.001 0.000 2.353 178 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 178 Y C 0.228 176.130 175.900 0.003 0.000 0.972 178 Y CA -0.840 57.240 58.100 -0.034 0.000 1.157 178 Y CB 1.482 39.955 38.460 0.021 0.000 1.157 178 Y HN 0.372 nan 8.280 nan 0.000 0.495 179 V N 5.456 125.368 119.914 -0.003 0.000 2.364 179 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 179 V C -0.418 175.632 176.094 -0.073 0.000 1.036 179 V CA -0.792 61.522 62.300 0.023 0.000 0.880 179 V CB -0.081 31.731 31.823 -0.018 0.000 0.991 179 V HN 0.498 nan 8.190 nan 0.000 0.460 180 F N 3.063 123.036 119.950 0.039 0.000 2.436 180 F HA 0.505 5.032 4.527 -0.000 0.000 0.340 180 F C 1.021 176.832 175.800 0.020 0.000 1.113 180 F CA -0.353 57.666 58.000 0.031 0.000 1.022 180 F CB 1.913 40.929 39.000 0.028 0.000 1.128 180 F HN 0.586 nan 8.300 nan 0.000 0.466 181 S N 0.838 116.638 115.700 0.166 0.000 2.634 181 S HA 0.180 4.650 4.470 -0.000 0.000 0.261 181 S C 1.023 175.703 174.600 0.134 0.000 1.271 181 S CA -0.433 57.836 58.200 0.116 0.000 0.985 181 S CB 1.124 64.365 63.200 0.068 0.000 0.968 181 S HN 0.644 nan 8.310 nan 0.000 0.568 182 T N 0.646 115.249 114.554 0.083 0.000 2.746 182 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 182 T C 1.695 176.436 174.700 0.068 0.000 1.039 182 T CA 1.644 63.783 62.100 0.065 0.000 1.142 182 T CB -0.596 68.296 68.868 0.039 0.000 0.866 182 T HN 0.811 nan 8.240 nan 0.000 0.444 183 E N 0.392 120.629 120.200 0.062 0.000 2.070 183 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 183 E C 2.032 178.680 176.600 0.081 0.000 1.004 183 E CA 1.165 57.599 56.400 0.057 0.000 0.805 183 E CB -0.055 29.671 29.700 0.043 0.000 0.744 183 E HN 0.277 nan 8.360 nan 0.000 0.451 184 M N 0.135 119.805 119.600 0.116 0.000 2.254 184 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 184 M C 2.353 178.827 176.300 0.291 0.000 1.066 184 M CA 1.250 56.651 55.300 0.169 0.000 1.123 184 M CB -1.107 31.568 32.600 0.126 0.000 1.388 184 M HN 0.207 nan 8.290 nan 0.000 0.425 185 A N 0.814 123.799 122.820 0.276 0.000 1.898 185 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 185 A C 2.065 179.673 177.584 0.041 0.000 1.181 185 A CA 1.700 53.804 52.037 0.112 0.000 0.620 185 A CB -0.688 18.305 19.000 -0.011 0.000 0.819 185 A HN 0.435 nan 8.150 nan 0.000 0.442 186 N N 0.147 118.877 118.700 0.050 0.000 2.084 186 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 186 N C 1.631 177.162 175.510 0.035 0.000 1.030 186 N CA 1.540 54.607 53.050 0.028 0.000 0.849 186 N CB -0.321 38.182 38.487 0.026 0.000 1.012 186 N HN 0.553 nan 8.380 nan 0.000 0.423 187 K N 0.646 121.080 120.400 0.057 0.000 2.057 187 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 187 K C 2.050 178.686 176.600 0.061 0.000 1.050 187 K CA 1.079 57.398 56.287 0.053 0.000 0.935 187 K CB -0.134 32.400 32.500 0.057 0.000 0.715 187 K HN 0.120 nan 8.250 nan 0.000 0.439 188 A N 1.786 124.665 122.820 0.099 0.000 1.883 188 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 188 A C 2.417 180.023 177.584 0.036 0.000 1.186 188 A CA 1.989 54.088 52.037 0.103 0.000 0.624 188 A CB -0.737 18.391 19.000 0.213 0.000 0.822 188 A HN 0.340 nan 8.150 nan 0.000 0.444 189 A N -0.322 122.502 122.820 0.007 0.000 1.902 189 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 189 A C 1.927 179.510 177.584 -0.003 0.000 1.181 189 A CA 1.736 53.764 52.037 -0.015 0.000 0.623 189 A CB -0.592 18.392 19.000 -0.027 0.000 0.818 189 A HN 0.646 nan 8.150 nan 0.000 0.443 190 E N -0.337 119.867 120.200 0.006 0.000 2.058 190 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 190 E C 2.349 178.954 176.600 0.009 0.000 0.997 190 E CA 1.044 57.449 56.400 0.007 0.000 0.801 190 E CB -0.305 29.402 29.700 0.012 0.000 0.746 190 E HN 0.625 nan 8.360 nan 0.000 0.450 191 A N 0.865 123.694 122.820 0.016 0.000 1.877 191 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 191 A C 2.512 180.102 177.584 0.009 0.000 1.186 191 A CA 1.247 53.294 52.037 0.015 0.000 0.620 191 A CB -0.722 18.293 19.000 0.025 0.000 0.822 191 A HN 0.123 nan 8.150 nan 0.000 0.443 192 V N 0.137 120.056 119.914 0.007 0.000 2.287 192 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 192 V C 2.562 178.653 176.094 -0.004 0.000 1.053 192 V CA 2.047 64.347 62.300 -0.001 0.000 1.027 192 V CB -0.761 31.056 31.823 -0.009 0.000 0.646 192 V HN 0.578 nan 8.190 nan 0.000 0.447 193 L N -0.621 120.599 121.223 -0.004 0.000 2.131 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 193 L C 2.298 179.167 176.870 -0.002 0.000 1.092 193 L CA 1.538 56.375 54.840 -0.005 0.000 0.759 193 L CB -0.469 41.587 42.059 -0.005 0.000 0.903 193 L HN 0.285 nan 8.230 nan 0.000 0.435 194 K N -0.298 120.102 120.400 0.000 0.000 2.487 194 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 194 K C 1.231 177.831 176.600 0.001 0.000 1.027 194 K CA 0.553 56.840 56.287 0.001 0.000 1.054 194 K CB 0.234 32.736 32.500 0.003 0.000 0.824 194 K HN 0.379 nan 8.250 nan 0.000 0.510 195 G N 1.624 110.424 108.800 -0.000 0.000 2.159 195 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 195 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 195 G C -0.212 174.688 174.900 0.000 0.000 0.977 195 G CA -0.069 45.030 45.100 -0.001 0.000 0.652 195 G HN 0.406 nan 8.290 nan 0.000 0.531 196 Q N 0.504 120.306 119.800 0.003 0.000 2.681 196 Q HA 0.473 4.813 4.340 -0.000 0.000 0.222 196 Q C 1.607 177.611 176.000 0.006 0.000 1.258 196 Q CA 0.073 55.879 55.803 0.004 0.000 1.014 196 Q CB 1.100 29.842 28.738 0.007 0.000 1.384 196 Q HN 0.763 nan 8.270 nan 0.000 0.570 197 V N -1.455 118.460 119.914 0.002 0.000 3.406 197 V HA 0.059 4.179 4.120 -0.000 0.000 0.263 197 V C 0.463 176.556 176.094 -0.000 0.000 1.172 197 V CA 0.377 62.678 62.300 0.001 0.000 1.140 197 V CB -0.091 31.729 31.823 -0.005 0.000 0.784 197 V HN 0.420 nan 8.190 nan 0.000 0.467 198 E N 1.065 121.263 120.200 -0.003 0.000 2.301 198 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 198 E C -0.341 176.254 176.600 -0.008 0.000 1.030 198 E CA 0.005 56.398 56.400 -0.011 0.000 0.852 198 E CB 1.570 31.265 29.700 -0.009 0.000 1.060 198 E HN 0.366 nan 8.360 nan 0.000 0.401 199 T N 2.400 116.940 114.554 -0.024 0.000 2.971 199 T HA 0.383 4.733 4.350 -0.000 0.000 0.304 199 T C -0.806 173.877 174.700 -0.028 0.000 1.038 199 T CA -0.644 61.441 62.100 -0.026 0.000 1.007 199 T CB 0.560 69.407 68.868 -0.035 0.000 1.055 199 T HN 0.317 nan 8.240 nan 0.000 0.451 200 I N 4.830 125.393 120.570 -0.011 0.000 2.379 200 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 200 I C 0.289 176.420 176.117 0.022 0.000 1.063 200 I CA -0.706 60.597 61.300 0.005 0.000 1.351 200 I CB 1.296 39.300 38.000 0.007 0.000 1.410 200 I HN 0.333 nan 8.210 nan 0.000 0.505 201 V N 6.189 126.134 119.914 0.053 0.000 2.470 201 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 201 V C 0.400 176.569 176.094 0.125 0.000 1.040 201 V CA 0.040 62.409 62.300 0.115 0.000 1.008 201 V CB 0.795 32.731 31.823 0.189 0.000 0.990 201 V HN 0.891 nan 8.190 nan 0.000 0.477 202 S N 6.095 121.881 115.700 0.145 0.000 2.603 202 S HA 0.840 5.309 4.470 -0.000 0.000 0.274 202 S C -1.048 173.673 174.600 0.203 0.000 1.168 202 S CA -0.753 57.517 58.200 0.117 0.000 0.963 202 S CB 1.680 64.899 63.200 0.032 0.000 1.078 202 S HN 0.857 nan 8.310 nan 0.000 0.477 203 F N 0.000 119.946 119.950 -0.006 0.000 2.286 203 F HA 0.000 4.527 4.527 0.001 0.000 0.279 203 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 203 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574