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 2v53_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PSGPRGQXGV MGFXGPKGPX GA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 P HA 0.602 nan 4.420 nan 0.000 0.280 11 P C 0.055 177.355 177.300 0.001 0.000 1.244 11 P CA -0.273 62.828 63.100 0.000 0.000 0.784 11 P CB 1.405 33.105 31.700 0.001 0.000 0.913 12 S N 0.733 116.433 115.700 0.001 0.000 2.560 12 S HA 0.311 4.781 4.470 0.000 0.000 0.276 12 S C 0.967 175.568 174.600 0.001 0.000 1.350 12 S CA 0.117 58.317 58.200 0.001 0.000 1.024 12 S CB -0.047 63.153 63.200 0.000 0.000 0.864 12 S HN 0.660 nan 8.310 nan 0.000 0.536 13 G N 3.092 111.892 108.800 0.001 0.000 2.699 13 G HA2 0.408 4.368 3.960 0.000 0.000 0.246 13 G HA3 0.408 4.368 3.960 0.000 0.000 0.246 13 G C -2.292 172.608 174.900 0.001 0.000 1.219 13 G CA -0.950 44.151 45.100 0.001 0.000 0.866 13 G HN 0.597 nan 8.290 nan 0.000 0.572 14 P HA 0.247 nan 4.420 nan 0.000 0.274 14 P C 0.292 177.593 177.300 0.001 0.000 1.260 14 P CA -0.631 62.470 63.100 0.001 0.000 0.793 14 P CB 0.475 32.176 31.700 0.001 0.000 1.048 15 R N -0.452 120.049 120.500 0.002 0.000 2.679 15 R HA 0.420 4.760 4.340 0.000 0.000 0.269 15 R C 0.718 177.019 176.300 0.002 0.000 1.076 15 R CA -0.004 56.097 56.100 0.002 0.000 1.160 15 R CB -0.149 30.152 30.300 0.002 0.000 1.054 15 R HN 0.676 nan 8.270 nan 0.000 0.507 16 G N 1.014 109.816 108.800 0.002 0.000 2.563 16 G HA2 0.094 4.054 3.960 0.000 0.000 0.283 16 G HA3 0.094 4.054 3.960 0.000 0.000 0.283 16 G C -0.615 174.287 174.900 0.003 0.000 1.309 16 G CA -0.528 44.574 45.100 0.003 0.000 1.022 16 G HN 0.501 nan 8.290 nan 0.000 0.501 20 V N 1.631 121.560 119.914 0.025 0.000 2.567 20 V HA 0.483 4.603 4.120 0.000 0.000 0.289 20 V C 1.047 177.167 176.094 0.043 0.000 1.049 20 V CA -0.503 61.817 62.300 0.034 0.000 0.969 20 V CB 1.555 33.404 31.823 0.042 0.000 0.995 20 V HN 0.870 nan 8.190 nan 0.000 0.471 21 M N 3.880 123.505 119.600 0.042 0.000 2.260 21 M HA 0.247 4.727 4.480 0.000 0.000 0.348 21 M C 0.836 177.186 176.300 0.082 0.000 1.342 21 M CA 0.420 55.748 55.300 0.048 0.000 1.040 21 M CB 0.164 32.786 32.600 0.036 0.000 1.810 21 M HN 0.822 nan 8.290 nan 0.000 0.453 22 G N 3.538 112.392 108.800 0.089 0.000 2.683 22 G HA2 0.214 4.174 3.960 0.000 0.000 0.260 22 G HA3 0.214 4.174 3.960 0.000 0.000 0.260 22 G C -0.350 174.703 174.900 0.254 0.000 1.238 22 G CA -0.840 44.348 45.100 0.147 0.000 0.934 22 G HN 0.704 nan 8.290 nan 0.000 0.534 26 P HA 0.484 nan 4.420 nan 0.000 0.275 26 P C 0.746 178.063 177.300 0.027 0.000 1.262 26 P CA 0.139 63.264 63.100 0.043 0.000 0.834 26 P CB 0.060 31.781 31.700 0.036 0.000 1.098 27 K N -0.251 120.163 120.400 0.022 0.000 2.118 27 K HA 0.549 4.869 4.320 0.000 0.000 0.240 27 K C 0.587 177.194 176.600 0.012 0.000 1.035 27 K CA 0.021 56.316 56.287 0.014 0.000 0.899 27 K CB -0.337 32.171 32.500 0.012 0.000 1.085 27 K HN 0.797 nan 8.250 nan 0.000 0.498 28 G N 1.470 110.276 108.800 0.009 0.000 2.367 28 G HA2 0.558 4.518 3.960 0.000 0.000 0.314 28 G HA3 0.558 4.518 3.960 0.000 0.000 0.314 28 G C -1.679 173.225 174.900 0.006 0.000 1.130 28 G CA -0.736 44.368 45.100 0.007 0.000 0.864 28 G HN 0.711 nan 8.290 nan 0.000 0.486 32 A N 0.000 122.821 122.820 0.002 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.038 52.037 0.002 0.000 0.000 32 A CB 0.000 19.001 19.000 0.001 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000