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 3mhr_1_P DATA FIRST_RESID 124 DATA SEQUENCE RAHXSPASLQ 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 124 R HA 0.000 nan 4.340 nan 0.000 0.208 124 R C 0.000 176.184 176.300 -0.194 0.000 0.893 124 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 124 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 125 A N 2.344 125.078 122.820 -0.143 0.000 2.406 125 A HA 0.569 4.891 4.320 0.003 0.000 0.243 125 A C 0.002 177.444 177.584 -0.237 0.000 1.082 125 A CA -0.267 51.681 52.037 -0.148 0.000 0.786 125 A CB -0.170 18.808 19.000 -0.036 0.000 1.029 125 A HN 0.594 nan 8.150 nan 0.000 0.495 129 P HA 0.428 nan 4.420 nan 0.000 0.269 129 P C 0.764 178.072 177.300 0.013 0.000 1.217 129 P CA -0.150 62.960 63.100 0.017 0.000 0.783 129 P CB 0.208 31.915 31.700 0.012 0.000 0.898 130 A N 1.021 123.847 122.820 0.011 0.000 1.930 130 A HA -0.001 4.321 4.320 0.003 0.000 0.217 130 A C 0.978 178.566 177.584 0.006 0.000 1.175 130 A CA 1.180 53.222 52.037 0.008 0.000 0.627 130 A CB -0.914 18.091 19.000 0.007 0.000 0.815 130 A HN 0.669 nan 8.150 nan 0.000 0.443 131 S N -0.297 115.407 115.700 0.006 0.000 2.438 131 S HA 0.723 5.194 4.470 0.003 0.000 0.293 131 S C -0.706 173.896 174.600 0.004 0.000 1.141 131 S CA -0.595 57.607 58.200 0.004 0.000 1.080 131 S CB 0.965 64.167 63.200 0.003 0.000 0.978 131 S HN 0.252 nan 8.310 nan 0.000 0.479 132 L N 1.847 123.072 121.223 0.003 0.000 2.431 132 L HA 0.856 5.198 4.340 0.003 0.000 0.266 132 L C 0.122 176.993 176.870 0.002 0.000 0.978 132 L CA -0.374 54.468 54.840 0.002 0.000 0.822 132 L CB 1.832 43.893 42.059 0.003 0.000 1.310 132 L HN 0.888 nan 8.230 nan 0.000 0.409 133 Q N 0.000 119.801 119.800 0.001 0.000 2.315 133 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 133 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 133 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481