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 3mv9_1_C DATA FIRST_RESID 1 DATA SEQUENCE HPVGEADYFE Y 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.330 175.328 0.004 0.000 0.993 1 H CA 0.000 56.050 56.048 0.003 0.000 1.023 1 H CB 0.000 29.763 29.762 0.001 0.000 1.292 2 P HA 0.191 nan 4.420 nan 0.000 0.271 2 P C -0.147 177.278 177.300 0.209 0.000 1.220 2 P CA -0.538 62.623 63.100 0.102 0.000 0.768 2 P CB 0.711 32.401 31.700 -0.017 0.000 0.848 3 V N 2.172 122.157 119.914 0.118 0.000 2.963 3 V HA 0.464 4.584 4.120 0.000 0.000 0.306 3 V C 0.698 176.820 176.094 0.047 0.000 1.077 3 V CA 0.331 62.678 62.300 0.079 0.000 1.124 3 V CB 0.929 32.789 31.823 0.061 0.000 0.987 3 V HN 0.860 nan 8.190 nan 0.000 0.487 4 G N 4.180 112.981 108.800 0.002 0.000 2.388 4 G HA2 0.570 4.530 3.960 0.000 0.000 0.330 4 G HA3 0.570 4.530 3.960 0.000 0.000 0.330 4 G C -0.867 173.929 174.900 -0.173 0.000 1.142 4 G CA -0.566 44.501 45.100 -0.055 0.000 0.908 4 G HN 0.766 nan 8.290 nan 0.000 0.473 5 E N 0.734 120.790 120.200 -0.239 0.000 2.197 5 E HA 0.499 4.849 4.350 0.000 0.000 0.281 5 E C 0.447 176.593 176.600 -0.757 0.000 0.995 5 E CA -0.549 55.513 56.400 -0.563 0.000 0.808 5 E CB 2.059 31.623 29.700 -0.225 0.000 1.093 5 E HN 0.536 nan 8.360 nan 0.000 0.394 6 A N 3.327 125.252 122.820 -1.491 0.000 2.445 6 A HA 0.165 4.486 4.320 0.000 0.000 0.270 6 A C 0.041 177.436 177.584 -0.315 0.000 1.495 6 A CA -0.334 51.276 52.037 -0.710 0.000 0.840 6 A CB 0.140 18.872 19.000 -0.447 0.000 1.472 6 A HN 0.566 nan 8.150 nan 0.000 0.541 7 D N -2.288 118.142 120.400 0.050 0.000 2.344 7 D HA 0.423 5.063 4.640 0.000 0.000 0.244 7 D C -0.570 176.033 176.300 0.504 0.000 1.134 7 D CA 0.618 54.720 54.000 0.171 0.000 0.930 7 D CB -0.032 40.893 40.800 0.208 0.000 1.175 7 D HN 0.409 nan 8.370 nan 0.000 0.437 8 Y N -1.057 119.353 120.300 0.183 0.000 3.825 8 Y HA -0.241 4.309 4.550 0.000 0.000 0.221 8 Y C 0.790 176.811 175.900 0.202 0.000 1.195 8 Y CA -0.038 58.156 58.100 0.157 0.000 1.699 8 Y CB -2.322 36.201 38.460 0.106 0.000 1.531 8 Y HN 0.324 nan 8.280 nan 0.000 0.640 9 F N 0.077 120.065 119.950 0.062 0.000 2.693 9 F HA 0.208 4.735 4.527 0.000 0.000 0.303 9 F C 1.342 177.115 175.800 -0.046 0.000 1.097 9 F CA -0.645 57.358 58.000 0.005 0.000 1.330 9 F CB 0.126 39.124 39.000 -0.003 0.000 1.067 9 F HN 0.054 nan 8.300 nan 0.000 0.565 10 E N -0.990 119.281 120.200 0.119 0.000 2.435 10 E HA 0.076 4.426 4.350 0.000 0.000 0.254 10 E C -0.584 176.028 176.600 0.020 0.000 1.289 10 E CA 0.198 56.662 56.400 0.107 0.000 0.983 10 E CB 0.335 30.107 29.700 0.121 0.000 1.010 10 E HN 0.092 nan 8.360 nan 0.000 0.509 11 Y N 0.000 120.318 120.300 0.031 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.109 58.100 0.015 0.000 0.000 11 Y CB 0.000 38.469 38.460 0.014 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000