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 3i7z_1_B DATA FIRST_RESID 988 DATA SEQUENCE DADEYL 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 988 D HA 0.000 nan 4.640 nan 0.000 0.175 988 D C 0.000 176.313 176.300 0.021 0.000 2.045 988 D CA 0.000 54.009 54.000 0.016 0.000 0.868 988 D CB 0.000 40.809 40.800 0.015 0.000 0.688 989 A N -0.168 122.666 122.820 0.023 0.000 2.287 989 A HA 0.164 4.483 4.320 -0.000 0.000 0.214 989 A C 0.582 178.186 177.584 0.034 0.000 1.228 989 A CA 0.714 52.768 52.037 0.028 0.000 0.939 989 A CB 0.003 19.015 19.000 0.021 0.000 0.992 989 A HN 0.441 nan 8.150 nan 0.000 0.502 990 D N 0.533 120.950 120.400 0.028 0.000 2.352 990 D HA 0.092 4.732 4.640 -0.000 0.000 0.236 990 D C -0.203 176.122 176.300 0.041 0.000 1.148 990 D CA 0.157 54.174 54.000 0.028 0.000 0.844 990 D CB -0.208 40.602 40.800 0.017 0.000 0.933 990 D HN 0.446 nan 8.370 nan 0.000 0.507 991 E N -0.392 119.842 120.200 0.058 0.000 2.224 991 E HA 0.158 4.508 4.350 -0.000 0.000 0.265 991 E C -0.701 175.979 176.600 0.132 0.000 0.878 991 E CA -0.731 55.715 56.400 0.077 0.000 0.759 991 E CB 1.915 31.644 29.700 0.048 0.000 1.164 991 E HN 0.121 nan 8.360 nan 0.000 0.414 992 Y N 3.099 123.399 120.300 -0.000 0.000 2.503 992 Y HA 0.129 4.679 4.550 -0.000 0.000 0.278 992 Y C 0.049 175.949 175.900 -0.000 0.000 1.111 992 Y CA 0.149 58.249 58.100 -0.000 0.000 1.270 992 Y CB 0.666 39.126 38.460 -0.000 0.000 1.063 992 Y HN 0.416 nan 8.280 nan 0.000 0.548 993 L N 0.000 121.254 121.223 0.052 0.000 2.949 993 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 993 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 993 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 993 L HN 0.000 nan 8.230 nan 0.000 0.502