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 1ws4_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 -0.718 114.981 115.700 -0.001 0.000 2.568 4 S HA 0.610 5.080 4.470 0.000 0.000 0.302 4 S C 1.041 175.640 174.600 -0.000 0.000 1.082 4 S CA 0.339 58.539 58.200 -0.001 0.000 1.009 4 S CB 1.485 64.685 63.200 -0.001 0.000 1.069 4 S HN 1.269 nan 8.310 nan 0.000 0.500 5 G N 2.227 111.027 108.800 -0.000 0.000 3.124 5 G HA2 0.247 4.207 3.960 0.000 0.000 0.212 5 G HA3 0.247 4.207 3.960 0.000 0.000 0.212 5 G C 0.062 174.962 174.900 0.000 0.000 1.181 5 G CA -0.044 45.056 45.100 0.000 0.000 0.803 5 G HN 0.645 nan 8.290 nan 0.000 0.529 6 I N 1.027 121.597 120.570 0.000 0.000 2.336 6 I HA 0.211 4.381 4.170 0.000 0.000 0.292 6 I C 0.450 176.567 176.117 0.001 0.000 0.991 6 I CA -0.583 60.717 61.300 0.001 0.000 1.227 6 I CB 1.882 39.883 38.000 0.000 0.000 1.366 6 I HN -0.041 nan 8.210 nan 0.000 0.466 7 S N 6.114 121.815 115.700 0.002 0.000 2.562 7 S HA 0.174 4.644 4.470 0.000 0.000 0.281 7 S C -0.263 174.338 174.600 0.002 0.000 1.333 7 S CA -0.429 57.772 58.200 0.002 0.000 1.052 7 S CB 0.476 63.678 63.200 0.003 0.000 0.884 7 S HN 0.638 nan 8.310 nan 0.000 0.506 8 Q N 2.316 122.117 119.800 0.002 0.000 2.359 8 Q HA 0.781 5.121 4.340 0.000 0.000 0.275 8 Q C -1.097 174.905 176.000 0.004 0.000 1.082 8 Q CA -1.029 54.776 55.803 0.002 0.000 0.849 8 Q CB 1.614 30.353 28.738 0.001 0.000 1.377 8 Q HN 0.529 nan 8.270 nan 0.000 0.452 9 T N 0.040 114.597 114.554 0.005 0.000 2.900 9 T HA 0.343 4.693 4.350 0.000 0.000 0.303 9 T C -0.563 174.142 174.700 0.008 0.000 1.142 9 T CA -0.698 61.407 62.100 0.008 0.000 1.007 9 T CB 1.750 70.624 68.868 0.010 0.000 1.156 9 T HN 0.454 nan 8.240 nan 0.000 0.490 10 V N 2.682 122.602 119.914 0.011 0.000 2.740 10 V HA 0.310 4.430 4.120 0.000 0.000 0.303 10 V C -0.091 176.012 176.094 0.016 0.000 1.054 10 V CA 0.194 62.501 62.300 0.012 0.000 1.106 10 V CB 0.229 32.062 31.823 0.017 0.000 0.957 10 V HN 0.632 nan 8.190 nan 0.000 0.486 11 I N 5.178 125.752 120.570 0.008 0.000 2.499 11 I HA 0.503 4.673 4.170 0.000 0.000 0.288 11 I C -0.534 175.579 176.117 -0.007 0.000 1.048 11 I CA -0.790 60.516 61.300 0.009 0.000 1.062 11 I CB 2.113 40.110 38.000 -0.004 0.000 1.238 11 I HN 0.471 nan 8.210 nan 0.000 0.426 12 V N 2.486 122.411 119.914 0.019 0.000 2.715 12 V HA 1.104 5.224 4.120 0.000 0.000 0.310 12 V C 0.172 176.164 176.094 -0.169 0.000 1.054 12 V CA -0.162 62.120 62.300 -0.030 0.000 0.928 12 V CB 1.035 32.934 31.823 0.126 0.000 1.007 12 V HN 1.110 nan 8.190 nan 0.000 0.437 13 G N 3.169 111.628 108.800 -0.568 0.000 2.343 13 G HA2 0.227 4.188 3.960 0.000 0.000 0.562 13 G HA3 0.227 4.188 3.960 0.000 0.000 0.562 13 G C -2.945 171.641 174.900 -0.523 0.000 1.269 13 G CA -0.214 44.351 45.100 -0.891 0.000 1.011 13 G HN 1.087 nan 8.290 nan 0.000 0.498 14 P HA 0.634 nan 4.420 nan 0.000 0.281 14 P C -1.093 175.960 177.300 -0.411 0.000 1.264 14 P CA -0.511 62.408 63.100 -0.301 0.000 0.824 14 P CB 1.093 32.729 31.700 -0.106 0.000 1.092 15 W N -0.255 121.045 121.300 -0.000 0.000 2.632 15 W HA 0.487 5.147 4.660 -0.000 0.000 0.328 15 W C 0.448 176.967 176.519 -0.000 0.000 1.044 15 W CA 0.504 57.849 57.345 -0.000 0.000 1.225 15 W CB 1.950 31.410 29.460 -0.000 0.000 1.396 15 W HN 0.966 nan 8.180 nan 0.000 0.499 16 G N 0.910 109.825 108.800 0.191 0.000 2.295 16 G HA2 0.191 4.151 3.960 0.000 0.000 0.195 16 G HA3 0.191 4.151 3.960 0.000 0.000 0.195 16 G C -0.880 174.057 174.900 0.060 0.000 1.269 16 G CA -0.420 44.747 45.100 0.113 0.000 1.170 16 G HN 0.754 nan 8.290 nan 0.000 0.511 17 A N 0.209 123.054 122.820 0.041 0.000 2.498 17 A HA 0.588 4.908 4.320 0.000 0.000 0.239 17 A C 0.653 178.241 177.584 0.007 0.000 1.068 17 A CA 1.733 53.783 52.037 0.022 0.000 0.766 17 A CB 0.609 19.620 19.000 0.018 0.000 1.003 17 A HN 1.298 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 -0.015 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543