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_F 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 4.839 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 0.321 54.333 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 2.811 124.052 121.223 0.030 0.000 2.529 4 L HA 0.061 4.402 4.340 0.001 0.000 0.287 4 L C -0.560 176.342 176.870 0.052 0.000 1.241 4 L CA 0.160 55.024 54.840 0.039 0.000 0.857 4 L CB 0.250 42.337 42.059 0.046 0.000 1.113 4 L HN 0.405 nan 8.230 nan 0.000 0.504 5 I N 4.623 125.229 120.570 0.061 0.000 2.307 5 I HA 0.279 4.450 4.170 0.001 0.000 0.287 5 I C 0.691 176.887 176.117 0.132 0.000 1.054 5 I CA 0.034 61.381 61.300 0.079 0.000 1.218 5 I CB 0.834 38.869 38.000 0.057 0.000 1.398 5 I HN 0.687 nan 8.210 nan 0.000 0.475 6 A N 6.978 129.890 122.820 0.153 0.000 2.407 6 A HA 0.438 4.759 4.320 0.001 0.000 0.248 6 A C -0.177 177.609 177.584 0.336 0.000 1.082 6 A CA -0.084 52.086 52.037 0.221 0.000 0.785 6 A CB 0.059 19.134 19.000 0.126 0.000 1.020 6 A HN 0.723 nan 8.150 nan 0.000 0.489 7 Y N -0.433 119.969 120.300 0.169 0.000 3.052 7 Y HA 0.855 5.405 4.550 0.001 0.000 0.361 7 Y C -0.925 175.313 175.900 0.563 0.000 1.255 7 Y CA -1.509 56.757 58.100 0.277 0.000 1.111 7 Y CB 0.757 39.301 38.460 0.140 0.000 1.361 7 Y HN 0.341 nan 8.280 nan 0.000 0.810 8 F N 0.942 120.823 119.950 -0.117 0.000 2.553 8 F HA 0.423 4.950 4.527 0.001 0.000 0.335 8 F C -0.509 175.136 175.800 -0.258 0.000 1.148 8 F CA -1.831 56.049 58.000 -0.199 0.000 0.963 8 F CB 1.789 40.771 39.000 -0.030 0.000 1.217 8 F HN 0.329 nan 8.300 nan 0.000 0.441 9 K N 2.868 123.108 120.400 -0.268 0.000 2.395 9 K HA 0.383 4.704 4.320 0.001 0.000 0.283 9 K C 0.679 177.291 176.600 0.019 0.000 1.068 9 K CA -0.133 56.068 56.287 -0.145 0.000 1.039 9 K CB 0.468 32.868 32.500 -0.165 0.000 0.924 9 K HN 0.769 nan 8.250 nan 0.000 0.468 10 A N 3.088 125.966 122.820 0.095 0.000 2.325 10 A HA 0.384 4.705 4.320 0.001 0.000 0.283 10 A C 0.110 177.721 177.584 0.044 0.000 1.211 10 A CA 0.544 52.630 52.037 0.083 0.000 0.850 10 A CB 0.110 19.159 19.000 0.082 0.000 1.122 10 A HN 0.760 nan 8.150 nan 0.000 0.515 11 A N -2.205 120.634 122.820 0.031 0.000 2.515 11 A HA 0.672 4.992 4.320 0.001 0.000 0.296 11 A C -0.285 177.280 177.584 -0.032 0.000 1.094 11 A CA -0.289 51.758 52.037 0.016 0.000 0.718 11 A CB 0.945 19.969 19.000 0.040 0.000 1.307 11 A HN 0.865 nan 8.150 nan 0.000 0.408 12 T N 2.402 116.903 114.554 -0.088 0.000 2.744 12 T HA 0.333 4.684 4.350 0.001 0.000 0.291 12 T C -0.291 174.221 174.700 -0.314 0.000 0.957 12 T CA -0.232 61.702 62.100 -0.277 0.000 1.002 12 T CB 0.436 68.993 68.868 -0.518 0.000 0.919 12 T HN 0.461 nan 8.240 nan 0.000 0.468 13 K N 4.029 124.294 120.400 -0.226 0.000 2.250 13 K HA 0.299 4.620 4.320 0.001 0.000 0.280 13 K C -0.371 176.157 176.600 -0.120 0.000 1.098 13 K CA -0.347 55.894 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 0.000 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