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 1ws5_1_H DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 4 S N -0.805 114.895 115.700 -0.001 0.000 2.621 4 S HA 0.618 5.088 4.470 0.000 0.000 0.302 4 S C 1.070 175.670 174.600 -0.000 0.000 1.093 4 S CA 0.322 58.521 58.200 -0.001 0.000 1.017 4 S CB 1.472 64.671 63.200 -0.001 0.000 1.077 4 S HN 1.198 nan 8.310 nan 0.000 0.517 5 G N 1.887 110.687 108.800 -0.000 0.000 3.262 5 G HA2 0.267 4.227 3.960 0.000 0.000 0.228 5 G HA3 0.267 4.227 3.960 0.000 0.000 0.228 5 G C 0.001 174.902 174.900 0.000 0.000 1.197 5 G CA -0.090 45.010 45.100 0.000 0.000 0.819 5 G HN 0.629 nan 8.290 nan 0.000 0.531 6 I N 1.023 121.593 120.570 0.000 0.000 2.354 6 I HA 0.223 4.393 4.170 0.000 0.000 0.292 6 I C 0.498 176.616 176.117 0.001 0.000 0.989 6 I CA -0.631 60.669 61.300 0.001 0.000 1.188 6 I CB 1.891 39.891 38.000 0.000 0.000 1.342 6 I HN -0.031 nan 8.210 nan 0.000 0.457 7 S N 6.036 121.737 115.700 0.002 0.000 2.568 7 S HA 0.163 4.633 4.470 0.000 0.000 0.282 7 S C -0.279 174.323 174.600 0.002 0.000 1.338 7 S CA -0.353 57.849 58.200 0.002 0.000 1.045 7 S CB 0.478 63.680 63.200 0.003 0.000 0.873 7 S HN 0.642 nan 8.310 nan 0.000 0.516 8 Q N 2.097 121.898 119.800 0.002 0.000 2.359 8 Q HA 0.774 5.114 4.340 0.000 0.000 0.275 8 Q C -1.136 174.867 176.000 0.004 0.000 1.082 8 Q CA -1.058 54.746 55.803 0.002 0.000 0.849 8 Q CB 1.695 30.433 28.738 0.000 0.000 1.377 8 Q HN 0.539 nan 8.270 nan 0.000 0.452 9 T N 0.036 114.593 114.554 0.005 0.000 2.900 9 T HA 0.354 4.704 4.350 0.000 0.000 0.303 9 T C -0.489 174.216 174.700 0.008 0.000 1.142 9 T CA -0.699 61.406 62.100 0.008 0.000 1.007 9 T CB 1.757 70.632 68.868 0.010 0.000 1.156 9 T HN 0.448 nan 8.240 nan 0.000 0.490 10 V N 2.587 122.507 119.914 0.011 0.000 2.740 10 V HA 0.309 4.429 4.120 0.000 0.000 0.303 10 V C -0.113 175.990 176.094 0.016 0.000 1.054 10 V CA 0.200 62.507 62.300 0.011 0.000 1.106 10 V CB 0.238 32.072 31.823 0.017 0.000 0.957 10 V HN 0.629 nan 8.190 nan 0.000 0.486 11 I N 5.251 125.825 120.570 0.008 0.000 2.499 11 I HA 0.489 4.659 4.170 0.000 0.000 0.288 11 I C -0.541 175.572 176.117 -0.007 0.000 1.048 11 I CA -0.795 60.510 61.300 0.009 0.000 1.062 11 I CB 2.098 40.096 38.000 -0.004 0.000 1.238 11 I HN 0.459 nan 8.210 nan 0.000 0.426 12 V N 2.459 122.384 119.914 0.018 0.000 2.715 12 V HA 1.102 5.222 4.120 0.000 0.000 0.310 12 V C 0.201 176.189 176.094 -0.177 0.000 1.054 12 V CA -0.149 62.131 62.300 -0.033 0.000 0.928 12 V CB 1.028 32.926 31.823 0.126 0.000 1.007 12 V HN 1.115 nan 8.190 nan 0.000 0.437 13 G N 3.177 111.625 108.800 -0.586 0.000 2.343 13 G HA2 0.213 4.173 3.960 0.000 0.000 0.562 13 G HA3 0.213 4.173 3.960 0.000 0.000 0.562 13 G C -2.909 171.679 174.900 -0.520 0.000 1.269 13 G CA -0.228 44.330 45.100 -0.903 0.000 1.011 13 G HN 1.093 nan 8.290 nan 0.000 0.498 14 P HA 0.621 nan 4.420 nan 0.000 0.281 14 P C -1.077 175.983 177.300 -0.400 0.000 1.264 14 P CA -0.490 62.436 63.100 -0.290 0.000 0.824 14 P CB 1.054 32.692 31.700 -0.103 0.000 1.092 15 W N -0.172 121.128 121.300 -0.000 0.000 2.587 15 W HA 0.487 5.147 4.660 -0.000 0.000 0.324 15 W C 0.456 176.975 176.519 -0.000 0.000 1.040 15 W CA 0.507 57.852 57.345 -0.000 0.000 1.222 15 W CB 1.955 31.415 29.460 -0.000 0.000 1.381 15 W HN 0.964 nan 8.180 nan 0.000 0.483 16 G N 0.927 109.841 108.800 0.191 0.000 2.255 16 G HA2 0.193 4.153 3.960 0.000 0.000 0.216 16 G HA3 0.193 4.153 3.960 0.000 0.000 0.216 16 G C -0.934 174.002 174.900 0.061 0.000 1.307 16 G CA -0.404 44.764 45.100 0.113 0.000 1.162 16 G HN 0.737 nan 8.290 nan 0.000 0.494 17 A N 0.206 123.050 122.820 0.041 0.000 2.498 17 A HA 0.613 4.933 4.320 0.000 0.000 0.239 17 A C 0.616 178.204 177.584 0.007 0.000 1.068 17 A CA 1.637 53.687 52.037 0.022 0.000 0.766 17 A CB 0.686 19.697 19.000 0.018 0.000 1.003 17 A HN 1.249 nan 8.150 nan 0.000 0.497 18 K N 0.000 120.399 120.400 -0.001 0.000 2.780 18 K HA 0.000 4.320 4.320 0.000 0.000 0.191 18 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543