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 3g2s_1_D DATA FIRST_RESID 3 DATA SEQUENCE GFSDDVPMVI A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.831 174.900 -0.115 0.000 0.946 3 G CA 0.000 45.103 45.100 0.006 0.000 0.502 4 F N 1.524 121.474 119.950 -0.000 0.000 2.552 4 F HA -0.040 4.487 4.527 -0.000 0.000 0.292 4 F C 1.812 177.612 175.800 -0.000 0.000 1.137 4 F CA 0.742 58.742 58.000 -0.000 0.000 1.496 4 F CB -0.198 38.802 39.000 -0.000 0.000 1.117 4 F HN 0.263 nan 8.300 nan 0.000 0.617 5 S N 0.689 116.438 115.700 0.080 0.000 2.515 5 S HA -0.028 4.441 4.470 -0.002 0.000 0.285 5 S C 0.076 174.693 174.600 0.028 0.000 1.265 5 S CA -0.739 57.493 58.200 0.053 0.000 1.079 5 S CB -0.154 63.063 63.200 0.030 0.000 0.877 5 S HN 0.174 nan 8.310 nan 0.000 0.493 6 D N 2.640 123.063 120.400 0.038 0.000 3.340 6 D HA -0.141 4.497 4.640 -0.002 0.000 0.137 6 D C 0.086 176.389 176.300 0.006 0.000 0.958 6 D CA 1.070 55.083 54.000 0.022 0.000 0.564 6 D CB 0.252 41.065 40.800 0.022 0.000 1.014 6 D HN 0.485 nan 8.370 nan 0.000 0.466 7 D N -0.046 120.355 120.400 0.001 0.000 2.432 7 D HA 0.442 5.081 4.640 -0.002 0.000 0.258 7 D C -0.353 175.946 176.300 -0.002 0.000 1.146 7 D CA -0.614 53.383 54.000 -0.006 0.000 1.015 7 D CB 1.156 41.950 40.800 -0.010 0.000 1.107 7 D HN 0.105 nan 8.370 nan 0.000 0.529 8 V N -1.146 118.766 119.914 -0.004 0.000 3.096 8 V HA 0.704 4.823 4.120 -0.002 0.000 0.319 8 V C -2.278 173.815 176.094 -0.002 0.000 1.082 8 V CA -1.477 60.822 62.300 -0.002 0.000 1.022 8 V CB 0.370 32.191 31.823 -0.003 0.000 1.103 8 V HN 0.483 nan 8.190 nan 0.000 0.455 9 P HA 0.274 nan 4.420 nan 0.000 0.271 9 P C -0.258 177.040 177.300 -0.002 0.000 1.218 9 P CA -0.440 62.660 63.100 -0.001 0.000 0.780 9 P CB 0.314 32.014 31.700 -0.000 0.000 0.901 10 M N 2.532 122.130 119.600 -0.003 0.000 2.252 10 M HA 0.070 4.549 4.480 -0.002 0.000 0.348 10 M C -0.663 175.635 176.300 -0.003 0.000 1.334 10 M CA 0.033 55.331 55.300 -0.003 0.000 1.071 10 M CB 0.286 32.885 32.600 -0.003 0.000 1.763 10 M HN 0.001 nan 8.290 nan 0.000 0.452 11 V N 6.612 126.525 119.914 -0.003 0.000 2.614 11 V HA 0.169 4.287 4.120 -0.002 0.000 0.291 11 V C 0.466 176.558 176.094 -0.002 0.000 1.049 11 V CA -0.466 61.833 62.300 -0.003 0.000 1.038 11 V CB 0.906 32.727 31.823 -0.003 0.000 0.980 11 V HN 0.625 nan 8.190 nan 0.000 0.481 12 I N 4.031 124.600 120.570 -0.002 0.000 2.365 12 I HA 0.452 4.621 4.170 -0.002 0.000 0.291 12 I C 0.751 176.867 176.117 -0.002 0.000 1.004 12 I CA -0.035 61.264 61.300 -0.002 0.000 1.311 12 I CB 1.022 39.022 38.000 -0.001 0.000 1.401 12 I HN 0.716 nan 8.210 nan 0.000 0.491 13 A N 0.000 122.819 122.820 -0.002 0.000 0.000 13 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 13 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 13 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 13 A HN 0.000 nan 8.150 nan 0.000 0.000