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 1hxz_1_D DATA FIRST_RESID 1 DATA SEQUENCE RCCHPQCGMV EEC 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 0.000 176.311 176.300 0.018 0.000 0.893 1 R CA 0.000 56.107 56.100 0.012 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 C N 1.750 121.063 119.300 0.021 0.000 2.415 2 C HA 0.558 5.019 4.460 0.002 0.000 0.369 2 C C 0.959 175.971 174.990 0.037 0.000 1.279 2 C CA -0.333 58.704 59.018 0.033 0.000 1.886 2 C CB -0.257 27.503 27.740 0.034 0.000 2.468 2 C HN 0.695 nan 8.230 nan 0.000 0.553 3 C N 5.406 124.739 119.300 0.054 0.000 3.125 3 C HA 0.383 4.844 4.460 0.002 0.000 0.284 3 C C 0.148 175.183 174.990 0.074 0.000 1.386 3 C CA -0.140 58.907 59.018 0.048 0.000 1.763 3 C CB -2.036 25.728 27.740 0.040 0.000 2.377 3 C HN 0.929 nan 8.230 nan 0.000 0.620 4 H N 0.539 119.609 119.070 -0.000 0.000 2.679 4 H HA 0.261 4.817 4.556 -0.000 0.000 0.360 4 H C -2.356 172.972 175.328 -0.000 0.000 1.105 4 H CA -1.336 54.712 56.048 -0.000 0.000 1.196 4 H CB 2.624 32.386 29.762 -0.000 0.000 1.636 4 H HN -0.228 nan 8.280 nan 0.000 0.531 5 P HA -0.191 nan 4.420 nan 0.000 0.217 5 P C 1.409 178.787 177.300 0.131 0.000 1.148 5 P CA 1.473 64.542 63.100 -0.051 0.000 0.834 5 P CB 0.298 31.901 31.700 -0.162 0.000 0.783 6 Q N -0.674 119.363 119.800 0.394 0.000 2.119 6 Q HA -0.151 4.189 4.340 0.002 0.000 0.201 6 Q C 1.227 177.290 176.000 0.105 0.000 0.972 6 Q CA 1.636 57.564 55.803 0.208 0.000 0.847 6 Q CB -0.382 28.437 28.738 0.135 0.000 0.903 6 Q HN 0.322 nan 8.270 nan 0.000 0.433 7 C N -1.178 118.186 119.300 0.107 0.000 2.449 7 C HA 0.580 5.041 4.460 0.002 0.000 0.322 7 C C 1.278 176.294 174.990 0.044 0.000 1.309 7 C CA -0.248 58.802 59.018 0.054 0.000 1.657 7 C CB -1.241 26.524 27.740 0.042 0.000 1.718 7 C HN 0.615 nan 8.230 nan 0.000 0.596 8 G N 0.858 109.687 108.800 0.047 0.000 2.132 8 G HA2 -0.291 3.670 3.960 0.002 0.000 0.228 8 G HA3 -0.291 3.670 3.960 0.002 0.000 0.228 8 G C 0.006 174.920 174.900 0.022 0.000 1.000 8 G CA 0.211 45.329 45.100 0.029 0.000 0.693 8 G HN 0.787 nan 8.290 nan 0.000 0.515 9 M N 0.662 120.278 119.600 0.026 0.000 2.290 9 M HA 0.299 4.780 4.480 0.002 0.000 0.356 9 M C 1.207 177.507 176.300 0.001 0.000 1.448 9 M CA 0.634 55.941 55.300 0.012 0.000 0.993 9 M CB 0.729 33.331 32.600 0.003 0.000 1.934 9 M HN 0.055 nan 8.290 nan 0.000 0.461 10 V N 3.805 123.719 119.914 0.000 0.000 2.721 10 V HA 0.067 4.188 4.120 0.002 0.000 0.236 10 V C 0.482 176.573 176.094 -0.006 0.000 1.116 10 V CA 0.910 63.209 62.300 -0.003 0.000 1.148 10 V CB 0.051 31.874 31.823 0.000 0.000 0.886 10 V HN 0.919 nan 8.190 nan 0.000 0.490 11 E N 0.880 121.078 120.200 -0.004 0.000 2.204 11 E HA 0.418 4.769 4.350 0.002 0.000 0.276 11 E C -0.826 175.770 176.600 -0.007 0.000 0.974 11 E CA -0.603 55.794 56.400 -0.005 0.000 0.815 11 E CB 1.375 31.073 29.700 -0.003 0.000 1.119 11 E HN 0.441 nan 8.360 nan 0.000 0.393 12 E N 1.264 121.459 120.200 -0.010 0.000 2.442 12 E HA 0.055 4.406 4.350 0.002 0.000 0.260 12 E C -0.490 176.107 176.600 -0.005 0.000 1.148 12 E CA -0.196 56.197 56.400 -0.011 0.000 0.976 12 E CB 0.570 30.262 29.700 -0.012 0.000 0.967 12 E HN 0.492 nan 8.360 nan 0.000 0.454 13 C N 0.000 119.297 119.300 -0.004 0.000 0.000 13 C HA 0.000 4.461 4.460 0.002 0.000 0.000 13 C CA 0.000 59.018 59.018 0.000 0.000 0.000 13 C CB 0.000 27.743 27.740 0.005 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000