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 2dze_1_X DATA FIRST_RESID 126 DATA SEQUENCE LARRLR 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 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L C 0.000 176.870 176.870 -0.000 0.000 1.165 126 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 126 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 127 A N 4.215 127.035 122.820 -0.000 0.000 2.318 127 A HA 0.949 5.269 4.320 -0.000 0.000 0.324 127 A C -0.695 176.889 177.584 -0.000 0.000 1.170 127 A CA -0.572 51.465 52.037 -0.000 0.000 0.810 127 A CB 0.950 19.951 19.000 -0.000 0.000 1.198 127 A HN 0.635 8.785 8.150 -0.000 0.000 0.484 128 R N 1.210 121.710 120.500 -0.000 0.000 2.439 128 R HA 0.548 4.888 4.340 -0.000 0.000 0.310 128 R C -0.471 175.829 176.300 -0.000 0.000 0.955 128 R CA -0.521 55.579 56.100 -0.000 0.000 0.853 128 R CB 2.147 32.447 30.300 -0.000 0.000 1.171 128 R HN 0.738 9.008 8.270 -0.000 0.000 0.449 129 R N 4.049 124.549 120.500 -0.000 0.000 2.360 129 R HA 0.321 4.661 4.340 -0.000 0.000 0.318 129 R C -0.893 175.407 176.300 -0.000 0.000 0.950 129 R CA -0.482 55.618 56.100 -0.000 0.000 0.837 129 R CB 0.772 31.072 30.300 -0.000 0.000 1.165 129 R HN 0.546 8.816 8.270 -0.000 0.000 0.458 130 L N 4.521 125.744 121.223 -0.000 0.000 2.416 130 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 130 L C 1.109 177.979 176.870 -0.000 0.000 1.161 130 L CA -0.310 54.530 54.840 -0.000 0.000 0.845 130 L CB 0.590 42.649 42.059 -0.000 0.000 1.119 130 L HN 0.555 8.785 8.230 -0.000 0.000 0.464 131 R N 0.000 120.500 120.500 -0.000 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 131 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 131 R HN 0.000 8.270 8.270 -0.000 0.000 0.535