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 1jyi_1_P DATA FIRST_RESID 1 DATA SEQUENCE DVFYPYPYAS GS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.151 176.300 -0.249 0.000 2.045 1 D CA 0.000 53.882 54.000 -0.196 0.000 0.868 1 D CB 0.000 40.740 40.800 -0.101 0.000 0.688 2 V N 1.618 121.393 119.914 -0.231 0.000 2.841 2 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 2 V C -1.082 175.030 176.094 0.028 0.000 1.090 2 V CA -0.680 61.538 62.300 -0.137 0.000 0.930 2 V CB 2.304 34.114 31.823 -0.023 0.000 1.014 2 V HN 0.045 nan 8.190 nan 0.000 0.425 3 F N 3.496 123.481 119.950 0.058 0.000 2.477 3 F HA 0.413 4.940 4.527 0.000 0.000 0.335 3 F C -0.052 175.920 175.800 0.288 0.000 1.130 3 F CA -1.047 57.037 58.000 0.140 0.000 0.948 3 F CB 1.778 40.936 39.000 0.264 0.000 1.154 3 F HN 0.686 nan 8.300 nan 0.000 0.439 4 Y N 2.546 122.965 120.300 0.199 0.000 2.889 4 Y HA -0.247 4.303 4.550 -0.000 0.000 0.223 4 Y C -1.870 174.081 175.900 0.085 0.000 1.067 4 Y CA -0.940 57.222 58.100 0.103 0.000 0.999 4 Y CB -2.515 35.974 38.460 0.049 0.000 1.106 4 Y HN 0.483 nan 8.280 nan 0.000 0.548 5 P HA -0.288 nan 4.420 nan 0.000 0.222 5 P C 1.272 178.670 177.300 0.162 0.000 1.159 5 P CA 2.735 65.932 63.100 0.162 0.000 0.920 5 P CB -0.035 31.745 31.700 0.133 0.000 0.793 6 Y N -4.202 116.118 120.300 0.032 0.000 3.315 6 Y HA 0.276 4.826 4.550 -0.000 0.000 0.189 6 Y C -2.006 173.826 175.900 -0.113 0.000 0.984 6 Y CA -0.869 57.210 58.100 -0.035 0.000 1.679 6 Y CB -0.861 37.564 38.460 -0.058 0.000 1.450 6 Y HN -0.221 nan 8.280 nan 0.000 0.351 7 P HA 0.023 nan 4.420 nan 0.000 0.261 7 P C -1.395 175.901 177.300 -0.006 0.000 1.183 7 P CA 0.331 63.338 63.100 -0.156 0.000 0.761 7 P CB -0.272 31.390 31.700 -0.063 0.000 0.785 8 Y N 0.832 121.236 120.300 0.174 0.000 2.849 8 Y HA 0.246 4.796 4.550 -0.000 0.000 0.362 8 Y C 0.825 176.813 175.900 0.145 0.000 1.320 8 Y CA -1.669 56.526 58.100 0.159 0.000 1.678 8 Y CB -1.326 37.199 38.460 0.109 0.000 1.220 8 Y HN 0.302 nan 8.280 nan 0.000 0.518 9 A N 3.373 126.415 122.820 0.370 0.000 2.366 9 A HA 0.387 4.707 4.320 -0.000 0.000 0.322 9 A C 0.425 178.134 177.584 0.209 0.000 1.397 9 A CA -0.648 51.508 52.037 0.198 0.000 0.984 9 A CB 0.025 18.972 19.000 -0.087 0.000 1.149 9 A HN 0.738 nan 8.150 nan 0.000 0.540 10 S N 2.805 118.583 115.700 0.131 0.000 2.465 10 S HA 0.479 4.949 4.470 -0.000 0.000 0.307 10 S C 1.236 175.874 174.600 0.064 0.000 1.187 10 S CA 1.042 59.298 58.200 0.093 0.000 1.141 10 S CB -0.714 62.514 63.200 0.047 0.000 1.108 10 S HN 2.130 nan 8.310 nan 0.000 0.525 11 G N 4.217 113.072 108.800 0.092 0.000 2.130 11 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.222 11 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.222 11 G C -0.124 174.827 174.900 0.085 0.000 1.694 11 G CA 0.014 45.147 45.100 0.056 0.000 1.432 11 G HN 0.882 nan 8.290 nan 0.000 0.476 12 S N 0.000 115.690 115.700 -0.016 0.000 2.498 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 12 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 12 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517