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 1jzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSAQKAKAEE RKRRKMSRGL 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 1 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 S N 3.400 119.100 115.700 -0.000 0.000 2.465 2 S HA -0.119 4.351 4.470 -0.000 0.000 0.241 2 S C 1.521 176.121 174.600 -0.000 0.000 1.000 2 S CA 2.154 60.354 58.200 -0.000 0.000 0.964 2 S CB -0.241 62.959 63.200 -0.000 0.000 0.763 2 S HN 0.066 8.376 8.310 -0.000 0.000 0.512 3 A N 1.973 124.793 122.820 -0.000 0.000 2.014 3 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 3 A C 1.235 178.819 177.584 -0.000 0.000 1.163 3 A CA 2.360 54.397 52.037 -0.000 0.000 0.652 3 A CB -0.925 18.075 19.000 -0.000 0.000 0.808 3 A HN 0.201 8.299 8.150 -0.000 0.052 0.449 4 Q N -2.739 117.061 119.800 -0.000 0.000 2.368 4 Q HA -0.250 4.090 4.340 -0.000 0.000 0.210 4 Q C 1.375 177.375 176.000 -0.000 0.000 0.982 4 Q CA 2.351 58.154 55.803 -0.000 0.000 0.884 4 Q CB -0.424 28.314 28.738 -0.000 0.000 0.933 4 Q HN -0.180 7.955 8.270 -0.000 0.135 0.460 5 K N -1.212 119.188 120.400 -0.000 0.000 2.627 5 K HA -0.029 4.291 4.320 -0.000 0.000 0.212 5 K C -1.140 175.460 176.600 -0.000 0.000 1.041 5 K CA -0.368 55.919 56.287 -0.000 0.000 1.205 5 K CB -0.518 31.982 32.500 -0.000 0.000 0.936 5 K HN -0.626 7.452 8.250 -0.000 0.172 0.489 6 A N -2.682 120.139 122.820 -0.000 0.000 2.571 6 A HA 0.008 4.328 4.320 -0.000 0.000 0.194 6 A C 0.900 178.484 177.584 -0.000 0.000 1.772 6 A CA 1.165 53.202 52.037 -0.000 0.000 1.517 6 A CB 0.287 19.287 19.000 -0.000 0.000 1.337 6 A HN -0.106 7.932 8.150 -0.000 0.112 0.362 7 K N 1.732 122.132 120.400 -0.000 0.000 2.144 7 K HA -0.354 3.966 4.320 -0.000 0.000 0.209 7 K C 1.429 178.029 176.600 -0.000 0.000 1.047 7 K CA 3.785 60.072 56.287 -0.000 0.000 0.927 7 K CB -0.035 32.465 32.500 -0.000 0.000 0.716 7 K HN 0.431 8.580 8.250 -0.000 0.100 0.454 8 A N -3.729 119.091 122.820 -0.000 0.000 2.024 8 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 8 A C 1.918 179.502 177.584 -0.000 0.000 1.164 8 A CA 2.602 54.639 52.037 -0.000 0.000 0.643 8 A CB -0.737 18.263 19.000 -0.000 0.000 0.806 8 A HN 0.065 8.201 8.150 -0.000 0.014 0.451 9 E N -2.882 117.318 120.200 -0.000 0.000 2.340 9 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 9 E C 1.264 177.864 176.600 -0.000 0.000 0.996 9 E CA 1.745 58.145 56.400 -0.000 0.000 0.869 9 E CB 0.177 29.877 29.700 -0.000 0.000 0.835 9 E HN 0.347 8.540 8.360 -0.000 0.167 0.493 10 E N -0.340 119.860 120.200 -0.000 0.000 2.204 10 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 10 E C 2.431 179.031 176.600 -0.000 0.000 0.989 10 E CA 2.469 58.869 56.400 -0.000 0.000 0.824 10 E CB -0.258 29.442 29.700 -0.000 0.000 0.756 10 E HN -0.816 7.426 8.360 -0.000 0.118 0.477 11 R N -1.041 119.459 120.500 -0.000 0.000 2.161 11 R HA -0.124 4.216 4.340 -0.000 0.000 0.213 11 R C 1.647 177.947 176.300 -0.000 0.000 1.055 11 R CA 2.804 58.904 56.100 -0.000 0.000 0.996 11 R CB -0.016 30.284 30.300 -0.000 0.000 0.901 11 R HN -0.535 7.705 8.270 -0.000 0.030 0.456 12 K N -2.108 118.292 120.400 -0.000 0.000 2.286 12 K HA -0.314 4.006 4.320 -0.000 0.000 0.203 12 K C 2.157 178.757 176.600 -0.000 0.000 1.045 12 K CA 3.036 59.323 56.287 -0.000 0.000 0.935 12 K CB -0.446 32.054 32.500 -0.000 0.000 0.737 12 K HN -0.485 7.662 8.250 -0.000 0.104 0.460 13 R N -4.092 116.408 120.500 -0.000 0.000 2.223 13 R HA -0.015 4.325 4.340 -0.000 0.000 0.198 13 R C 1.335 177.635 176.300 -0.000 0.000 0.984 13 R CA 1.575 57.675 56.100 -0.000 0.000 1.018 13 R CB -0.024 30.276 30.300 -0.000 0.000 0.945 13 R HN -0.739 7.478 8.270 -0.000 0.053 0.479 14 R N -1.651 118.849 120.500 -0.000 0.000 2.189 14 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 14 R C 1.411 177.711 176.300 -0.000 0.000 1.012 14 R CA 1.957 58.057 56.100 -0.000 0.000 1.015 14 R CB 0.484 30.784 30.300 -0.000 0.000 0.938 14 R HN -0.235 7.907 8.270 -0.000 0.129 0.472 15 K N -0.140 120.260 120.400 -0.000 0.000 2.155 15 K HA -0.221 4.145 4.320 -0.000 -0.046 0.203 15 K C 1.894 178.494 176.600 -0.000 0.000 1.052 15 K CA 2.893 59.180 56.287 -0.000 0.000 0.948 15 K CB -0.193 32.307 32.500 -0.000 0.000 0.728 15 K HN 0.352 8.495 8.250 -0.000 0.107 0.448 16 M N -2.188 117.412 119.600 -0.000 0.000 2.252 16 M HA -0.324 4.156 4.480 -0.000 0.000 0.257 16 M C 1.209 177.509 176.300 -0.000 0.000 1.077 16 M CA 2.868 58.168 55.300 -0.000 0.000 1.066 16 M CB -0.162 32.438 32.600 -0.000 0.000 1.380 16 M HN -0.318 7.958 8.290 -0.000 0.014 0.412 17 S N -2.928 112.772 115.700 -0.000 0.000 2.877 17 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 17 S C 1.102 175.702 174.600 -0.000 0.000 0.999 17 S CA 0.686 58.886 58.200 -0.000 0.000 0.866 17 S CB 1.247 64.447 63.200 -0.000 0.000 0.819 17 S HN -0.712 7.553 8.310 -0.000 0.045 0.607 18 R N 0.831 121.331 120.500 -0.000 0.000 2.752 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.279 18 R C 0.980 177.280 176.300 -0.000 0.000 1.212 18 R CA -0.528 55.572 56.100 -0.000 0.000 1.169 18 R CB -0.449 29.852 30.300 -0.000 0.000 1.286 18 R HN -0.594 7.676 8.270 -0.000 0.000 0.564 19 G N -1.096 107.704 108.800 -0.000 0.000 2.598 19 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 19 G HA3 -0.098 3.909 3.960 -0.000 -0.048 0.215 19 G C -0.805 174.095 174.900 -0.000 0.000 1.131 19 G CA -0.039 45.061 45.100 -0.000 0.000 0.785 19 G HN -0.111 8.069 8.290 -0.000 0.110 0.539 20 L N 0.000 121.223 121.223 -0.000 0.000 0.000 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 20 L HN 0.000 8.162 8.230 -0.000 0.068 0.000