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 3gsu_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPTVATV 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 1.338 122.561 121.223 -0.000 0.000 2.467 2 L HA 0.222 4.562 4.340 -0.000 0.000 0.270 2 L C 1.361 178.231 176.870 -0.000 0.000 1.205 2 L CA -0.400 54.440 54.840 -0.000 0.000 0.828 2 L CB 0.584 42.643 42.059 -0.000 0.000 1.101 2 L HN 0.251 8.481 8.230 -0.000 0.000 0.479 3 V N 4.658 124.572 119.914 -0.000 0.000 2.694 3 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 3 V C -1.044 175.050 176.094 -0.000 0.000 1.054 3 V CA -0.669 61.631 62.300 -0.000 0.000 1.161 3 V CB 1.076 32.899 31.823 -0.000 0.000 0.916 3 V HN 0.723 8.913 8.190 -0.000 0.000 0.490 4 P HA -0.000 4.420 4.420 -0.000 0.000 0.217 4 P C 0.179 177.479 177.300 -0.000 0.000 1.150 4 P CA 1.266 64.366 63.100 -0.000 0.000 0.832 4 P CB -0.026 31.674 31.700 -0.000 0.000 0.787 5 T N -3.768 110.786 114.554 -0.000 0.000 2.903 5 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 5 T C -1.038 173.662 174.700 -0.000 0.000 1.093 5 T CA -0.845 61.255 62.100 -0.000 0.000 1.002 5 T CB 1.944 70.812 68.868 -0.000 0.000 1.127 5 T HN -0.279 7.961 8.240 -0.000 0.000 0.488 6 V N 1.786 121.700 119.914 -0.000 0.000 2.443 6 V HA 0.750 4.870 4.120 -0.000 0.000 0.293 6 V C 0.626 176.720 176.094 -0.000 0.000 1.021 6 V CA -1.057 61.243 62.300 -0.000 0.000 0.848 6 V CB 0.971 32.794 31.823 -0.000 0.000 0.998 6 V HN 1.352 9.542 8.190 -0.000 0.000 0.424 7 A N 3.580 126.400 122.820 -0.000 0.000 2.425 7 A HA 0.623 4.943 4.320 -0.000 0.000 0.249 7 A C 0.810 178.394 177.584 -0.000 0.000 1.084 7 A CA 0.080 52.117 52.037 -0.000 0.000 0.781 7 A CB 0.250 19.250 19.000 -0.000 0.000 1.019 7 A HN 1.039 9.189 8.150 -0.000 0.000 0.490 8 T N 0.230 114.784 114.554 -0.000 0.000 2.913 8 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 8 T C 0.622 175.322 174.700 -0.000 0.000 1.029 8 T CA -0.155 61.945 62.100 -0.000 0.000 1.104 8 T CB 0.540 69.408 68.868 -0.000 0.000 0.964 8 T HN 1.559 9.799 8.240 -0.000 0.000 0.532 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