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 3dmm_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGPGRAFVTI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.292 176.300 -0.013 0.000 0.893 1 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 1 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 2 G N 1.344 110.135 108.800 -0.016 0.000 2.667 2 G HA2 0.414 4.374 3.960 -0.001 0.000 0.250 2 G HA3 0.414 4.374 3.960 -0.001 0.000 0.250 2 G C -1.675 173.208 174.900 -0.027 0.000 1.212 2 G CA -0.521 44.566 45.100 -0.022 0.000 0.874 2 G HN 0.486 nan 8.290 nan 0.000 0.561 3 P HA 0.460 nan 4.420 nan 0.000 0.282 3 P C -0.267 176.998 177.300 -0.059 0.000 1.249 3 P CA -0.236 62.841 63.100 -0.039 0.000 0.806 3 P CB 1.772 33.451 31.700 -0.035 0.000 0.984 4 G N 1.813 110.573 108.800 -0.067 0.000 2.415 4 G HA2 0.238 4.198 3.960 -0.001 0.000 0.327 4 G HA3 0.238 4.198 3.960 -0.001 0.000 0.327 4 G C 0.738 175.562 174.900 -0.126 0.000 1.182 4 G CA -0.567 44.468 45.100 -0.110 0.000 0.924 4 G HN 0.305 nan 8.290 nan 0.000 0.470 5 R N 2.204 122.591 120.500 -0.189 0.000 2.189 5 R HA 0.046 4.385 4.340 -0.001 0.000 0.218 5 R C 1.867 178.067 176.300 -0.167 0.000 1.074 5 R CA 0.867 56.866 56.100 -0.168 0.000 0.991 5 R CB -0.599 29.584 30.300 -0.195 0.000 0.883 5 R HN 1.258 nan 8.270 nan 0.000 0.457 6 A N 0.614 123.282 122.820 -0.252 0.000 2.822 6 A HA -0.227 4.093 4.320 -0.001 0.000 0.287 6 A C 0.160 177.767 177.584 0.039 0.000 1.479 6 A CA 0.867 52.843 52.037 -0.103 0.000 0.779 6 A CB -2.515 16.484 19.000 -0.002 0.000 1.022 6 A HN 0.459 nan 8.150 nan 0.000 0.532 7 F N -4.541 115.409 119.950 -0.000 0.000 3.093 7 F HA -0.234 4.293 4.527 -0.000 0.000 0.283 7 F C 0.631 176.431 175.800 -0.000 0.000 0.848 7 F CA 1.103 59.103 58.000 -0.000 0.000 1.059 7 F CB -2.036 36.964 39.000 -0.000 0.000 1.191 7 F HN 0.382 nan 8.300 nan 0.000 0.514 8 V N 1.044 121.014 119.914 0.094 0.000 2.334 8 V HA 0.324 4.443 4.120 -0.001 0.000 0.267 8 V C 0.824 176.940 176.094 0.037 0.000 1.040 8 V CA 0.035 62.373 62.300 0.064 0.000 0.866 8 V CB 1.107 32.952 31.823 0.037 0.000 1.019 8 V HN 0.352 nan 8.190 nan 0.000 0.468 9 T N 3.308 117.889 114.554 0.046 0.000 2.862 9 T HA 0.684 5.033 4.350 -0.001 0.000 0.276 9 T C 0.453 175.164 174.700 0.019 0.000 0.974 9 T CA -0.636 61.482 62.100 0.030 0.000 0.966 9 T CB 1.321 70.213 68.868 0.040 0.000 1.072 9 T HN 0.517 nan 8.240 nan 0.000 0.538 10 I N 0.000 120.578 120.570 0.013 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 10 I CA 0.000 61.305 61.300 0.009 0.000 1.566 10 I CB 0.000 38.003 38.000 0.006 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494