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 2v1r_1_P DATA FIRST_RESID 3 DATA SEQUENCE EAMPPTLP 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 A N 1.707 124.527 122.820 -0.000 0.000 2.455 4 A HA 0.755 5.075 4.320 -0.000 0.000 0.300 4 A C -0.466 177.118 177.584 -0.000 0.000 1.040 4 A CA -0.631 51.406 52.037 -0.000 0.000 0.697 4 A CB 0.714 19.714 19.000 -0.000 0.000 1.265 4 A HN 0.115 8.265 8.150 -0.000 0.000 0.407 5 M N 2.553 122.153 119.600 -0.000 0.000 2.389 5 M HA 0.423 4.903 4.480 -0.000 0.000 0.206 5 M C -2.600 173.700 176.300 -0.000 0.000 0.976 5 M CA -1.202 54.098 55.300 -0.000 0.000 0.648 5 M CB 0.315 32.914 32.600 -0.000 0.000 1.474 5 M HN 0.425 8.715 8.290 -0.000 0.000 0.398 6 P HA 0.548 4.968 4.420 -0.000 0.000 0.274 6 P C -2.598 174.702 177.300 -0.000 0.000 1.256 6 P CA -0.637 62.463 63.100 -0.000 0.000 0.795 6 P CB -0.592 31.108 31.700 -0.000 0.000 1.038 7 P HA 0.081 4.501 4.420 -0.000 0.000 0.266 7 P C -0.324 176.976 177.300 -0.000 0.000 1.195 7 P CA 0.262 63.362 63.100 -0.000 0.000 0.768 7 P CB -0.142 31.558 31.700 -0.000 0.000 0.838 8 T N 3.589 118.143 114.554 -0.000 0.000 2.867 8 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 8 T C 0.429 175.129 174.700 -0.000 0.000 0.989 8 T CA -0.048 62.052 62.100 -0.000 0.000 1.159 8 T CB -0.213 68.655 68.868 -0.000 0.000 0.928 8 T HN 0.178 8.418 8.240 -0.000 0.000 0.538 9 L N 6.399 127.622 121.223 -0.000 0.000 2.315 9 L HA 0.310 4.650 4.340 -0.000 0.000 0.283 9 L C -1.025 175.845 176.870 -0.000 0.000 1.089 9 L CA -1.800 53.040 54.840 -0.000 0.000 0.833 9 L CB -0.434 41.625 42.059 -0.000 0.000 1.170 9 L HN 0.542 8.772 8.230 -0.000 0.000 0.442 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726