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 1r5w_1_E DATA FIRST_RESID 2 DATA SEQUENCE ADLIAYFKAA TKF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 D N 0.729 121.139 120.400 0.016 0.000 2.443 3 D HA 0.199 4.838 4.640 -0.001 0.000 0.234 3 D C 0.918 177.233 176.300 0.025 0.000 1.172 3 D CA 0.320 54.332 54.000 0.020 0.000 0.878 3 D CB 0.534 41.346 40.800 0.020 0.000 1.204 3 D HN 0.369 nan 8.370 nan 0.000 0.453 4 L N 2.812 124.053 121.223 0.030 0.000 2.529 4 L HA 0.061 4.400 4.340 -0.001 0.000 0.287 4 L C -0.559 176.343 176.870 0.052 0.000 1.241 4 L CA 0.163 55.026 54.840 0.039 0.000 0.857 4 L CB 0.249 42.336 42.059 0.046 0.000 1.113 4 L HN 0.405 nan 8.230 nan 0.000 0.504 5 I N 4.617 125.224 120.570 0.061 0.000 2.307 5 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 5 I C 0.689 176.885 176.117 0.132 0.000 1.054 5 I CA 0.034 61.382 61.300 0.079 0.000 1.218 5 I CB 0.839 38.874 38.000 0.057 0.000 1.398 5 I HN 0.687 nan 8.210 nan 0.000 0.475 6 A N 6.979 129.890 122.820 0.152 0.000 2.407 6 A HA 0.440 4.760 4.320 -0.001 0.000 0.248 6 A C -0.180 177.605 177.584 0.335 0.000 1.082 6 A CA -0.085 52.084 52.037 0.220 0.000 0.785 6 A CB 0.061 19.136 19.000 0.125 0.000 1.020 6 A HN 0.723 nan 8.150 nan 0.000 0.489 7 Y N -0.435 119.966 120.300 0.169 0.000 3.052 7 Y HA 0.855 5.405 4.550 -0.001 0.000 0.361 7 Y C -0.927 175.309 175.900 0.560 0.000 1.255 7 Y CA -1.510 56.757 58.100 0.278 0.000 1.111 7 Y CB 0.758 39.303 38.460 0.141 0.000 1.361 7 Y HN 0.341 nan 8.280 nan 0.000 0.810 8 F N 0.941 120.824 119.950 -0.111 0.000 2.553 8 F HA 0.422 4.949 4.527 0.000 0.000 0.335 8 F C -0.509 175.139 175.800 -0.254 0.000 1.148 8 F CA -1.827 56.056 58.000 -0.195 0.000 0.963 8 F CB 1.796 40.779 39.000 -0.028 0.000 1.217 8 F HN 0.329 nan 8.300 nan 0.000 0.441 9 K N 2.872 123.112 120.400 -0.266 0.000 2.395 9 K HA 0.385 4.705 4.320 -0.001 0.000 0.283 9 K C 0.678 177.290 176.600 0.020 0.000 1.068 9 K CA -0.133 56.068 56.287 -0.144 0.000 1.039 9 K CB 0.469 32.870 32.500 -0.165 0.000 0.924 9 K HN 0.770 nan 8.250 nan 0.000 0.468 10 A N 3.090 125.968 122.820 0.097 0.000 2.325 10 A HA 0.382 4.702 4.320 -0.001 0.000 0.283 10 A C 0.109 177.720 177.584 0.044 0.000 1.211 10 A CA 0.548 52.635 52.037 0.083 0.000 0.850 10 A CB 0.108 19.157 19.000 0.082 0.000 1.122 10 A HN 0.760 nan 8.150 nan 0.000 0.515 11 A N -2.207 120.631 122.820 0.031 0.000 2.515 11 A HA 0.671 4.991 4.320 -0.001 0.000 0.296 11 A C -0.286 177.279 177.584 -0.032 0.000 1.094 11 A CA -0.288 51.758 52.037 0.016 0.000 0.718 11 A CB 0.946 19.970 19.000 0.040 0.000 1.307 11 A HN 0.865 nan 8.150 nan 0.000 0.408 12 T N 2.410 116.911 114.554 -0.088 0.000 2.744 12 T HA 0.332 4.682 4.350 -0.001 0.000 0.291 12 T C -0.290 174.220 174.700 -0.316 0.000 0.957 12 T CA -0.230 61.703 62.100 -0.278 0.000 1.002 12 T CB 0.431 68.987 68.868 -0.520 0.000 0.919 12 T HN 0.461 nan 8.240 nan 0.000 0.468 13 K N 4.039 124.302 120.400 -0.227 0.000 2.250 13 K HA 0.299 4.619 4.320 -0.001 0.000 0.280 13 K C -0.372 176.156 176.600 -0.120 0.000 1.098 13 K CA -0.346 55.895 56.287 -0.077 0.000 0.916 13 K CB 0.323 32.809 32.500 -0.023 0.000 1.209 13 K HN 0.407 nan 8.250 nan 0.000 0.461 14 F N 0.000 119.955 119.950 0.008 0.000 0.000 14 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 14 F CA 0.000 58.004 58.000 0.007 0.000 0.000 14 F CB 0.000 39.003 39.000 0.006 0.000 0.000 14 F HN 0.000 nan 8.300 nan 0.000 0.000