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 1j7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.245 122.452 120.200 0.010 0.000 2.257 2 E HA 0.095 4.450 4.350 0.009 0.000 0.278 2 E C -0.267 176.346 176.600 0.021 0.000 1.049 2 E CA -0.112 56.297 56.400 0.014 0.000 0.876 2 E CB 0.690 30.397 29.700 0.012 0.000 1.035 2 E HN 0.505 nan 8.360 nan 0.000 0.419 3 T N 1.368 115.937 114.554 0.025 0.000 2.701 3 T HA 0.218 4.574 4.350 0.009 0.000 0.303 3 T C 1.240 175.966 174.700 0.043 0.000 1.030 3 T CA -0.081 62.036 62.100 0.028 0.000 1.010 3 T CB 1.337 70.221 68.868 0.026 0.000 1.007 3 T HN 0.486 nan 8.240 nan 0.000 0.532 4 A N 0.663 123.510 122.820 0.045 0.000 1.969 4 A HA 0.271 4.596 4.320 0.009 0.000 0.218 4 A C 2.610 180.255 177.584 0.102 0.000 1.169 4 A CA 1.484 53.560 52.037 0.066 0.000 0.635 4 A CB -1.425 17.604 19.000 0.049 0.000 0.810 4 A HN 1.197 nan 8.150 nan 0.000 0.445 5 A N -0.366 122.498 122.820 0.073 0.000 1.968 5 A HA 0.312 4.637 4.320 0.009 0.000 0.217 5 A C 2.388 180.057 177.584 0.143 0.000 1.169 5 A CA 1.593 53.683 52.037 0.088 0.000 0.638 5 A CB -0.703 18.314 19.000 0.029 0.000 0.812 5 A HN 0.906 nan 8.150 nan 0.000 0.446 6 A N -0.208 122.670 122.820 0.096 0.000 1.929 6 A HA -0.067 4.259 4.320 0.009 0.000 0.216 6 A C 2.111 179.744 177.584 0.081 0.000 1.176 6 A CA 1.669 53.754 52.037 0.080 0.000 0.628 6 A CB -0.343 18.685 19.000 0.046 0.000 0.816 6 A HN 0.480 nan 8.150 nan 0.000 0.444 7 K N -1.271 119.181 120.400 0.086 0.000 2.097 7 K HA -0.130 4.195 4.320 0.009 0.000 0.205 7 K C 1.803 178.442 176.600 0.066 0.000 1.050 7 K CA 1.435 57.754 56.287 0.053 0.000 0.938 7 K CB -0.315 32.218 32.500 0.055 0.000 0.718 7 K HN 0.414 nan 8.250 nan 0.000 0.442 8 F N 2.331 122.302 119.950 0.036 0.000 2.126 8 F HA -0.204 4.325 4.527 0.003 0.000 0.299 8 F C 1.860 177.706 175.800 0.077 0.000 1.096 8 F CA 1.835 59.906 58.000 0.118 0.000 1.255 8 F CB -0.011 39.068 39.000 0.131 0.000 0.997 8 F HN 0.132 nan 8.300 nan 0.000 0.479 9 E N -0.091 120.218 120.200 0.181 0.000 2.051 9 E HA -0.245 4.111 4.350 0.009 0.000 0.192 9 E C 2.345 178.901 176.600 -0.073 0.000 0.991 9 E CA 1.252 57.692 56.400 0.067 0.000 0.799 9 E CB -0.276 29.499 29.700 0.125 0.000 0.748 9 E HN 0.343 nan 8.360 nan 0.000 0.449 10 R N 0.616 121.073 120.500 -0.071 0.000 2.115 10 R HA -0.150 4.196 4.340 0.009 0.000 0.230 10 R C 2.010 178.196 176.300 -0.190 0.000 1.111 10 R CA 1.389 57.430 56.100 -0.099 0.000 0.976 10 R CB 0.118 30.378 30.300 -0.068 0.000 0.870 10 R HN 0.226 nan 8.270 nan 0.000 0.445 11 Q N -1.644 117.958 119.800 -0.329 0.000 2.250 11 Q HA -0.038 4.307 4.340 0.009 0.000 0.200 11 Q C 0.886 176.442 176.000 -0.740 0.000 0.941 11 Q CA 0.743 56.207 55.803 -0.564 0.000 0.872 11 Q CB 0.535 28.807 28.738 -0.777 0.000 0.965 11 Q HN 0.566 nan 8.270 nan 0.000 0.480 12 H N -1.973 116.867 119.070 -0.383 0.000 3.241 12 H HA 0.235 4.794 4.556 0.006 0.000 0.260 12 H C 0.108 175.264 175.328 -0.288 0.000 1.084 12 H CA -0.052 55.749 56.048 -0.412 0.000 1.203 12 H CB 0.855 30.175 29.762 -0.738 0.000 1.524 12 H HN 0.099 nan 8.280 nan 0.000 0.521 13 M N 1.664 121.180 119.600 -0.141 0.000 2.144 13 M HA 0.182 4.667 4.480 0.009 0.000 0.356 13 M C -0.432 175.850 176.300 -0.030 0.000 1.217 13 M CA -0.030 55.244 55.300 -0.044 0.000 1.087 13 M CB 1.032 33.637 32.600 0.008 0.000 1.609 13 M HN 0.020 nan 8.290 nan 0.000 0.467 14 D N 1.903 122.297 120.400 -0.010 0.000 2.714 14 D HA 0.268 4.913 4.640 0.009 0.000 0.264 14 D C -0.566 175.736 176.300 0.003 0.000 1.231 14 D CA 0.001 53.996 54.000 -0.008 0.000 0.802 14 D CB 0.797 41.588 40.800 -0.014 0.000 1.319 14 D HN 0.424 nan 8.370 nan 0.000 0.528 15 S N 0.000 115.706 115.700 0.010 0.000 0.000 15 S HA 0.000 4.475 4.470 0.009 0.000 0.000 15 S CA 0.000 58.209 58.200 0.014 0.000 0.000 15 S CB 0.000 63.211 63.200 0.019 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000