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 1gj8_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPEELKFQCG QKT 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 5 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 5 P C 0.000 177.293 177.300 -0.011 0.000 1.155 5 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 5 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 6 P HA 0.194 4.608 4.420 -0.010 0.000 0.286 6 P C 0.881 178.170 177.300 -0.018 0.000 1.269 6 P CA -0.323 62.773 63.100 -0.007 0.000 0.787 6 P CB 1.399 33.102 31.700 0.004 0.000 0.920 7 E N 4.133 124.313 120.200 -0.033 0.000 2.217 7 E HA -0.588 3.707 4.350 -0.090 0.000 0.219 7 E C 2.048 178.589 176.600 -0.098 0.000 1.070 7 E CA 3.530 59.886 56.400 -0.074 0.000 0.889 7 E CB -0.478 29.178 29.700 -0.073 0.000 0.768 7 E HN 0.676 9.020 8.360 -0.026 0.000 0.465 8 E N -1.909 118.281 120.200 -0.016 0.000 2.136 8 E HA -0.303 4.136 4.350 0.148 0.000 0.202 8 E C 2.530 179.175 176.600 0.075 0.000 1.019 8 E CA 2.411 58.862 56.400 0.086 0.000 0.819 8 E CB -0.850 28.926 29.700 0.127 0.000 0.739 8 E HN 0.109 8.456 8.360 0.005 0.016 0.458 9 L N -3.293 117.948 121.223 0.030 0.000 2.651 9 L HA -0.184 4.185 4.340 0.050 0.000 0.236 9 L C 0.904 177.768 176.870 -0.011 0.000 1.173 9 L CA 1.956 56.810 54.840 0.024 0.000 0.843 9 L CB -0.671 41.389 42.059 0.003 0.000 0.964 9 L HN -0.215 8.013 8.230 0.014 0.010 0.454 10 K N -3.283 117.062 120.400 -0.091 0.000 2.355 10 K HA -0.057 4.222 4.320 -0.068 0.000 0.198 10 K C 0.061 176.583 176.600 -0.131 0.000 1.039 10 K CA -0.262 55.949 56.287 -0.126 0.000 1.075 10 K CB 1.009 33.395 32.500 -0.189 0.000 0.870 10 K HN -0.855 7.202 8.250 -0.141 0.108 0.540 11 F N 0.270 120.220 119.950 -0.000 0.000 2.484 11 F HA -0.201 4.326 4.527 -0.000 0.000 0.360 11 F C -0.627 175.173 175.800 -0.000 0.000 1.101 11 F CA 0.978 58.978 58.000 -0.000 0.000 1.251 11 F CB 0.601 39.602 39.000 -0.000 0.000 1.132 11 F HN -0.821 7.384 8.300 -0.095 0.037 0.570 12 Q N 2.237 122.165 119.800 0.212 0.000 2.533 12 Q HA 0.235 4.633 4.340 0.097 0.000 0.251 12 Q C -1.074 174.988 176.000 0.104 0.000 0.966 12 Q CA -1.759 54.111 55.803 0.112 0.000 0.714 12 Q CB 1.818 30.597 28.738 0.069 0.000 1.284 12 Q HN 0.044 8.472 8.270 0.264 0.000 0.478 13 C N 0.555 119.901 119.300 0.077 0.000 2.550 13 C HA -0.184 4.298 4.460 0.038 0.000 0.406 13 C C 1.642 176.652 174.990 0.033 0.000 1.366 13 C CA 1.564 60.605 59.018 0.038 0.000 1.712 13 C CB -0.649 27.095 27.740 0.006 0.000 2.613 13 C HN 0.562 8.836 8.230 0.074 0.000 0.608 14 G N 3.991 112.806 108.800 0.025 0.000 2.220 14 G HA2 -0.377 3.592 3.960 0.015 0.000 0.269 14 G HA3 -0.377 3.592 3.960 0.016 0.000 0.269 14 G C -0.904 174.013 174.900 0.028 0.000 0.977 14 G CA 0.438 45.550 45.100 0.021 0.000 0.634 14 G HN 0.401 8.703 8.290 0.019 0.000 0.539 15 Q N 1.331 121.155 119.800 0.040 0.000 2.294 15 Q HA 0.042 4.398 4.340 0.027 0.000 0.257 15 Q C 0.022 176.045 176.000 0.039 0.000 0.955 15 Q CA 0.143 55.968 55.803 0.036 0.000 0.936 15 Q CB 0.135 28.896 28.738 0.039 0.000 1.188 15 Q HN -0.425 7.787 8.270 0.052 0.089 0.420 16 K N 5.218 125.634 120.400 0.028 0.000 2.121 16 K HA 0.105 4.445 4.320 0.033 0.000 0.203 16 K C 0.395 177.007 176.600 0.021 0.000 1.041 16 K CA 0.904 57.206 56.287 0.026 0.000 0.969 16 K CB 0.558 33.069 32.500 0.019 0.000 0.799 16 K HN 0.579 8.843 8.250 0.023 0.000 0.456 17 T N 0.000 114.564 114.554 0.016 0.000 0.000 17 T HA 0.000 4.356 4.350 0.011 0.000 0.000 17 T CA 0.000 62.107 62.100 0.011 0.000 0.000 17 T CB 0.000 68.873 68.868 0.008 0.000 0.000 17 T HN 0.000 8.249 8.240 0.016 0.000 0.000