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 1ejh_1_F DATA FIRST_RESID 622 DATA SEQUENCE KQYDREFLLD FQFMPA 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.401 176.600 -0.331 0.000 0.988 622 K CA 0.000 56.132 56.287 -0.258 0.000 0.838 622 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 623 Q N 1.909 121.415 119.800 -0.490 0.000 2.342 623 Q HA 0.529 4.878 4.340 0.014 0.000 0.267 623 Q C -1.281 174.359 176.000 -0.601 0.000 1.038 623 Q CA -0.964 54.618 55.803 -0.369 0.000 0.832 623 Q CB 2.224 30.843 28.738 -0.198 0.000 1.323 623 Q HN 0.419 nan 8.270 nan 0.000 0.448 624 Y N -0.015 120.245 120.300 -0.068 0.000 2.442 624 Y HA 0.174 4.730 4.550 0.010 0.000 0.344 624 Y C -0.139 175.770 175.900 0.015 0.000 0.976 624 Y CA -1.049 57.008 58.100 -0.071 0.000 1.040 624 Y CB 1.651 40.110 38.460 -0.001 0.000 1.228 624 Y HN 0.551 nan 8.280 nan 0.000 0.451 625 D N 2.749 123.267 120.400 0.196 0.000 2.414 625 D HA 0.004 4.652 4.640 0.014 0.000 0.242 625 D C 1.218 177.649 176.300 0.219 0.000 1.129 625 D CA 0.036 54.140 54.000 0.172 0.000 0.885 625 D CB 1.016 41.919 40.800 0.171 0.000 1.198 625 D HN 0.859 nan 8.370 nan 0.000 0.437 626 R N 2.217 122.805 120.500 0.145 0.000 2.127 626 R HA -0.185 4.163 4.340 0.014 0.000 0.238 626 R C 1.852 178.231 176.300 0.131 0.000 1.134 626 R CA 1.833 58.008 56.100 0.124 0.000 0.975 626 R CB -0.679 29.668 30.300 0.080 0.000 0.865 626 R HN 0.458 nan 8.270 nan 0.000 0.447 627 E N 1.584 121.865 120.200 0.136 0.000 2.031 627 E HA -0.198 4.160 4.350 0.014 0.000 0.193 627 E C 1.652 178.336 176.600 0.140 0.000 0.994 627 E CA 1.306 57.774 56.400 0.113 0.000 0.800 627 E CB -0.964 28.797 29.700 0.103 0.000 0.752 627 E HN 0.530 nan 8.360 nan 0.000 0.447 628 F N 0.991 120.991 119.950 0.083 0.000 2.065 628 F HA -0.169 4.362 4.527 0.007 0.000 0.298 628 F C 2.377 178.263 175.800 0.143 0.000 1.112 628 F CA 2.182 60.256 58.000 0.123 0.000 1.212 628 F CB -0.255 38.873 39.000 0.213 0.000 0.975 628 F HN 0.168 nan 8.300 nan 0.000 0.476 629 L N -0.170 121.257 121.223 0.340 0.000 2.012 629 L HA -0.274 4.074 4.340 0.014 0.000 0.210 629 L C 2.484 179.387 176.870 0.056 0.000 1.073 629 L CA 1.462 56.410 54.840 0.179 0.000 0.748 629 L CB -0.901 41.242 42.059 0.142 0.000 0.891 629 L HN 0.238 nan 8.230 nan 0.000 0.431 630 L N -0.557 120.683 121.223 0.029 0.000 2.265 630 L HA -0.202 4.146 4.340 0.014 0.000 0.215 630 L C 1.975 178.796 176.870 -0.081 0.000 1.117 630 L CA 0.682 55.505 54.840 -0.027 0.000 0.782 630 L CB -0.507 41.555 42.059 0.005 0.000 0.914 630 L HN 0.265 nan 8.230 nan 0.000 0.441 631 D N -0.411 119.900 120.400 -0.148 0.000 2.264 631 D HA -0.126 4.522 4.640 0.014 0.000 0.208 631 D C 1.771 177.823 176.300 -0.415 0.000 0.966 631 D CA 1.269 55.092 54.000 -0.295 0.000 0.864 631 D CB 0.071 40.587 40.800 -0.472 0.000 0.933 631 D HN 0.303 nan 8.370 nan 0.000 0.499 632 F N 0.375 120.181 119.950 -0.240 0.000 2.765 632 F HA 0.088 4.623 4.527 0.012 0.000 0.302 632 F C 2.336 177.995 175.800 -0.235 0.000 1.111 632 F CA -0.136 57.729 58.000 -0.225 0.000 1.359 632 F CB 0.190 39.035 39.000 -0.258 0.000 1.097 632 F HN -0.146 nan 8.300 nan 0.000 0.577 633 Q N 0.502 120.190 119.800 -0.186 0.000 2.152 633 Q HA -0.208 4.140 4.340 0.014 0.000 0.206 633 Q C 0.698 176.274 176.000 -0.707 0.000 0.985 633 Q CA 1.937 57.439 55.803 -0.502 0.000 0.863 633 Q CB -0.153 28.120 28.738 -0.775 0.000 0.904 633 Q HN 0.467 nan 8.270 nan 0.000 0.422 634 F N -0.630 119.313 119.950 -0.011 0.000 2.735 634 F HA 0.361 4.895 4.527 0.012 0.000 0.304 634 F C 0.017 175.807 175.800 -0.018 0.000 1.119 634 F CA -0.353 57.637 58.000 -0.016 0.000 1.280 634 F CB 0.778 39.761 39.000 -0.029 0.000 0.994 634 F HN -0.041 nan 8.300 nan 0.000 0.520 635 M N 1.862 121.509 119.600 0.078 0.000 2.854 635 M HA 0.310 4.798 4.480 0.014 0.000 0.203 635 M C -2.532 173.839 176.300 0.118 0.000 1.069 635 M CA -1.508 53.839 55.300 0.077 0.000 0.803 635 M CB 0.287 32.883 32.600 -0.006 0.000 1.380 635 M HN -0.177 nan 8.290 nan 0.000 0.494 636 P HA 0.082 nan 4.420 nan 0.000 0.264 636 P C 0.022 177.355 177.300 0.054 0.000 1.183 636 P CA 0.135 63.268 63.100 0.054 0.000 0.763 636 P CB 0.572 32.298 31.700 0.044 0.000 0.807 637 A N 0.000 122.838 122.820 0.030 0.000 2.254 637 A HA 0.000 4.328 4.320 0.014 0.000 0.244 637 A CA 0.000 52.050 52.037 0.021 0.000 0.836 637 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 637 A HN 0.000 nan 8.150 nan 0.000 0.486