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 3gsn_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPMVATV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.250 122.473 121.223 -0.000 0.000 2.464 2 L HA 0.331 4.671 4.340 -0.000 0.000 0.264 2 L C 1.141 178.011 176.870 -0.000 0.000 1.199 2 L CA -0.587 54.253 54.840 -0.000 0.000 0.818 2 L CB 0.857 42.916 42.059 -0.000 0.000 1.102 2 L HN 0.244 8.474 8.230 -0.000 0.000 0.473 3 V N 3.816 123.730 119.914 -0.000 0.000 2.673 3 V HA -0.002 4.118 4.120 -0.000 0.000 0.303 3 V C -1.146 174.948 176.094 -0.000 0.000 1.046 3 V CA -0.684 61.616 62.300 -0.000 0.000 1.126 3 V CB 1.182 33.005 31.823 -0.000 0.000 0.934 3 V HN 0.699 8.889 8.190 -0.000 0.000 0.487 4 P HA 0.025 4.445 4.420 -0.000 0.000 0.218 4 P C -0.089 177.211 177.300 -0.000 0.000 1.149 4 P CA 1.165 64.265 63.100 -0.000 0.000 0.817 4 P CB 0.176 31.875 31.700 -0.000 0.000 0.785 5 M N -1.618 117.982 119.600 -0.000 0.000 2.371 5 M HA 0.283 4.763 4.480 -0.000 0.000 0.287 5 M C -1.704 174.596 176.300 -0.000 0.000 1.149 5 M CA -0.619 54.681 55.300 -0.000 0.000 0.929 5 M CB 3.518 36.118 32.600 -0.000 0.000 1.683 5 M HN -0.511 7.779 8.290 -0.000 0.000 0.470 6 V N 2.688 122.601 119.914 -0.000 0.000 2.378 6 V HA 0.734 4.854 4.120 -0.000 0.000 0.288 6 V C -0.164 175.930 176.094 -0.000 0.000 1.016 6 V CA -0.608 61.692 62.300 -0.000 0.000 0.840 6 V CB 1.637 33.460 31.823 -0.000 0.000 0.994 6 V HN 0.925 9.115 8.190 -0.000 0.000 0.431 7 A N 4.098 126.918 122.820 -0.000 0.000 2.340 7 A HA 0.676 4.996 4.320 -0.000 0.000 0.268 7 A C 0.700 178.285 177.584 -0.000 0.000 1.100 7 A CA -0.255 51.782 52.037 -0.000 0.000 0.803 7 A CB 0.363 19.363 19.000 -0.000 0.000 1.043 7 A HN 0.913 9.063 8.150 -0.000 0.000 0.488 8 T N 0.251 114.805 114.554 -0.000 0.000 2.903 8 T HA 0.388 4.738 4.350 -0.000 0.000 0.314 8 T C 0.781 175.481 174.700 -0.000 0.000 1.078 8 T CA -0.091 62.009 62.100 -0.000 0.000 1.114 8 T CB 0.103 68.971 68.868 -0.000 0.000 0.987 8 T HN 1.418 9.658 8.240 -0.000 0.000 0.548 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556