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 1bz9_1_C DATA FIRST_RESID 1 DATA SEQUENCE FAPGVFPYM 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.787 175.800 -0.022 0.000 0.967 1 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 2 A N 6.119 128.806 122.820 -0.221 0.000 2.287 2 A HA 0.791 5.116 4.320 0.009 0.000 0.273 2 A C -2.211 175.335 177.584 -0.064 0.000 1.091 2 A CA -1.119 50.844 52.037 -0.123 0.000 0.817 2 A CB -0.241 18.655 19.000 -0.173 0.000 1.069 2 A HN 0.496 nan 8.150 nan 0.000 0.492 3 P HA 0.311 nan 4.420 nan 0.000 0.269 3 P C 0.305 177.590 177.300 -0.025 0.000 1.217 3 P CA 0.378 63.468 63.100 -0.018 0.000 0.783 3 P CB 0.590 32.253 31.700 -0.062 0.000 0.898 4 G N -0.105 108.697 108.800 0.003 0.000 3.264 4 G HA2 0.521 4.486 3.960 0.009 0.000 0.168 4 G HA3 0.521 4.486 3.960 0.009 0.000 0.168 4 G C -0.155 174.765 174.900 0.032 0.000 1.145 4 G CA -0.360 44.753 45.100 0.022 0.000 0.855 4 G HN 0.542 nan 8.290 nan 0.000 0.629 5 V N -2.034 117.913 119.914 0.054 0.000 3.032 5 V HA 0.636 4.761 4.120 0.009 0.000 0.307 5 V C -0.364 175.824 176.094 0.158 0.000 1.097 5 V CA -0.244 62.096 62.300 0.066 0.000 1.191 5 V CB 0.623 32.474 31.823 0.046 0.000 0.964 5 V HN 0.932 nan 8.190 nan 0.000 0.494 6 F N 2.958 122.825 119.950 -0.138 0.000 2.740 6 F HA 0.619 5.146 4.527 -0.000 0.000 0.312 6 F C -2.718 172.898 175.800 -0.306 0.000 1.121 6 F CA -1.732 56.171 58.000 -0.161 0.000 0.977 6 F CB 0.957 39.890 39.000 -0.112 0.000 1.265 6 F HN 0.692 nan 8.300 nan 0.000 0.443 7 P HA 0.187 nan 4.420 nan 0.000 0.268 7 P C -0.856 176.023 177.300 -0.702 0.000 1.204 7 P CA 0.176 62.856 63.100 -0.701 0.000 0.768 7 P CB 0.273 31.644 31.700 -0.549 0.000 0.842 8 Y N 0.649 120.838 120.300 -0.186 0.000 2.394 8 Y HA 0.056 4.612 4.550 0.010 0.000 0.351 8 Y C 1.779 177.614 175.900 -0.108 0.000 1.272 8 Y CA 0.033 58.071 58.100 -0.103 0.000 1.508 8 Y CB -0.001 38.428 38.460 -0.052 0.000 1.369 8 Y HN 0.270 nan 8.280 nan 0.000 0.639 9 M N 0.000 119.679 119.600 0.132 0.000 2.572 9 M HA 0.000 4.485 4.480 0.009 0.000 0.227 9 M CA 0.000 55.339 55.300 0.065 0.000 0.988 9 M CB 0.000 32.646 32.600 0.077 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411