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 2voy_1_L DATA FIRST_RESID 789 DATA SEQUENCE PVQLLWVNLV TDGLPATALG F 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 789 P HA 0.000 nan 4.420 nan 0.000 0.216 789 P C 0.000 177.327 177.300 0.045 0.000 1.155 789 P CA 0.000 63.118 63.100 0.031 0.000 0.800 789 P CB 0.000 31.714 31.700 0.023 0.000 0.726 790 V N 0.817 120.755 119.914 0.039 0.000 2.660 790 V HA -0.270 3.850 4.120 0.000 0.000 0.257 790 V C 2.052 178.192 176.094 0.077 0.000 1.088 790 V CA 2.284 64.614 62.300 0.050 0.000 1.106 790 V CB -0.791 31.048 31.823 0.026 0.000 0.686 790 V HN 0.343 nan 8.190 nan 0.000 0.481 791 Q N -0.204 119.638 119.800 0.069 0.000 2.019 791 Q HA 0.076 4.416 4.340 0.000 0.000 0.195 791 Q C 2.310 178.396 176.000 0.143 0.000 0.981 791 Q CA 0.944 56.804 55.803 0.095 0.000 0.832 791 Q CB -0.319 28.453 28.738 0.056 0.000 0.902 791 Q HN 0.438 nan 8.270 nan 0.000 0.461 792 L N 1.070 122.347 121.223 0.090 0.000 2.151 792 L HA -0.315 4.025 4.340 0.000 0.000 0.219 792 L C 2.383 179.300 176.870 0.079 0.000 1.083 792 L CA 1.198 56.082 54.840 0.073 0.000 0.782 792 L CB -0.837 41.248 42.059 0.044 0.000 0.891 792 L HN 0.288 nan 8.230 nan 0.000 0.439 793 L N -1.479 119.800 121.223 0.093 0.000 1.976 793 L HA -0.276 4.064 4.340 0.000 0.000 0.209 793 L C 2.524 179.457 176.870 0.106 0.000 1.071 793 L CA 1.859 56.748 54.840 0.082 0.000 0.746 793 L CB -0.875 41.237 42.059 0.089 0.000 0.890 793 L HN 0.569 nan 8.230 nan 0.000 0.432 794 W N 1.275 122.572 121.300 -0.005 0.000 2.290 794 W HA -0.276 4.384 4.660 0.000 0.000 0.318 794 W C 2.175 178.690 176.519 -0.007 0.000 1.248 794 W CA 2.533 59.875 57.345 -0.005 0.000 1.263 794 W CB -0.363 29.094 29.460 -0.005 0.000 1.147 794 W HN -0.015 nan 8.180 nan 0.000 0.494 795 V N 2.061 122.042 119.914 0.112 0.000 2.214 795 V HA -0.405 3.715 4.120 0.000 0.000 0.245 795 V C 2.169 178.198 176.094 -0.108 0.000 1.047 795 V CA 2.496 64.797 62.300 0.001 0.000 0.998 795 V CB -1.579 30.287 31.823 0.072 0.000 0.633 795 V HN 0.166 nan 8.190 nan 0.000 0.446 796 N N -0.100 118.565 118.700 -0.057 0.000 2.513 796 N HA -0.084 4.656 4.740 0.000 0.000 0.187 796 N C 1.538 176.980 175.510 -0.114 0.000 1.056 796 N CA 1.148 54.157 53.050 -0.070 0.000 0.907 796 N CB -0.112 38.355 38.487 -0.034 0.000 0.954 796 N HN 0.476 nan 8.380 nan 0.000 0.445 797 L N -0.795 120.320 121.223 -0.181 0.000 2.433 797 L HA 0.095 4.435 4.340 0.000 0.000 0.200 797 L C 1.645 178.306 176.870 -0.347 0.000 1.059 797 L CA 0.351 55.055 54.840 -0.227 0.000 0.835 797 L CB 0.328 42.262 42.059 -0.208 0.000 1.076 797 L HN -0.098 nan 8.230 nan 0.000 0.481 798 V N -1.773 117.792 119.914 -0.582 0.000 2.870 798 V HA -0.083 4.037 4.120 0.000 0.000 0.232 798 V C 2.397 178.234 176.094 -0.428 0.000 1.161 798 V CA 1.289 63.202 62.300 -0.645 0.000 1.204 798 V CB -0.326 30.762 31.823 -1.225 0.000 1.003 798 V HN 0.450 nan 8.190 nan 0.000 0.499 799 T N -2.130 112.171 114.554 -0.422 0.000 2.977 799 T HA -0.192 4.158 4.350 0.000 0.000 0.271 799 T C 1.267 175.902 174.700 -0.108 0.000 1.105 799 T CA 1.829 63.846 62.100 -0.139 0.000 1.116 799 T CB -0.275 68.608 68.868 0.025 0.000 0.878 799 T HN 0.367 nan 8.240 nan 0.000 0.509 800 D N 0.680 120.995 120.400 -0.141 0.000 2.380 800 D HA 0.226 4.866 4.640 0.000 0.000 0.212 800 D C 2.285 178.518 176.300 -0.113 0.000 1.021 800 D CA 0.782 54.722 54.000 -0.100 0.000 0.884 800 D CB -0.336 40.415 40.800 -0.083 0.000 1.001 800 D HN 0.516 nan 8.370 nan 0.000 0.506 801 G N 1.237 109.948 108.800 -0.147 0.000 2.414 801 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 801 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 801 G C 1.705 176.527 174.900 -0.130 0.000 1.188 801 G CA 0.217 45.234 45.100 -0.138 0.000 0.783 801 G HN 0.231 nan 8.290 nan 0.000 0.537 802 L N 1.387 122.532 121.223 -0.128 0.000 2.263 802 L HA -0.071 4.269 4.340 0.000 0.000 0.216 802 L C 0.175 176.980 176.870 -0.108 0.000 1.111 802 L CA 1.124 55.899 54.840 -0.108 0.000 0.773 802 L CB -1.066 40.943 42.059 -0.084 0.000 0.906 802 L HN 0.334 nan 8.230 nan 0.000 0.439 803 P HA 0.042 nan 4.420 nan 0.000 0.221 803 P C 1.485 178.711 177.300 -0.122 0.000 1.152 803 P CA 1.150 64.193 63.100 -0.095 0.000 0.851 803 P CB 0.357 32.017 31.700 -0.068 0.000 0.833 804 A N 1.201 123.950 122.820 -0.119 0.000 1.845 804 A HA -0.160 4.160 4.320 0.000 0.000 0.215 804 A C 2.409 179.887 177.584 -0.176 0.000 1.195 804 A CA 2.949 54.912 52.037 -0.123 0.000 0.616 804 A CB -2.063 16.877 19.000 -0.101 0.000 0.832 804 A HN 0.360 nan 8.150 nan 0.000 0.443 805 T N -2.423 112.014 114.554 -0.196 0.000 3.051 805 T HA 0.242 4.592 4.350 0.000 0.000 0.269 805 T C 1.528 175.910 174.700 -0.529 0.000 1.127 805 T CA 1.512 63.450 62.100 -0.271 0.000 1.107 805 T CB -0.245 68.511 68.868 -0.186 0.000 0.898 805 T HN 0.518 nan 8.240 nan 0.000 0.517 806 A N 0.818 123.370 122.820 -0.448 0.000 2.030 806 A HA 0.443 4.763 4.320 0.000 0.000 0.215 806 A C 2.243 179.506 177.584 -0.536 0.000 1.164 806 A CA 0.202 51.888 52.037 -0.586 0.000 0.697 806 A CB -0.483 18.366 19.000 -0.252 0.000 0.827 806 A HN 0.530 nan 8.150 nan 0.000 0.457 807 L N -0.257 120.772 121.223 -0.323 0.000 2.265 807 L HA -0.116 4.224 4.340 0.000 0.000 0.215 807 L C 2.540 179.294 176.870 -0.194 0.000 1.117 807 L CA 0.778 55.503 54.840 -0.191 0.000 0.782 807 L CB -0.464 41.521 42.059 -0.124 0.000 0.914 807 L HN 0.496 nan 8.230 nan 0.000 0.441 808 G N -0.283 108.307 108.800 -0.349 0.000 2.535 808 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 808 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 808 G C 0.469 175.460 174.900 0.152 0.000 1.122 808 G CA 0.244 45.242 45.100 -0.170 0.000 0.769 808 G HN 0.098 nan 8.290 nan 0.000 0.549 809 F N 0.000 119.945 119.950 -0.009 0.000 2.286 809 F HA 0.000 4.527 4.527 0.000 0.000 0.279 809 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 809 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 809 F HN 0.000 nan 8.300 nan 0.000 0.574