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 1kcr_1_P DATA FIRST_RESID 1 DATA SEQUENCE HQLDPAFGAN STNPD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.344 175.328 0.026 0.000 0.993 1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1 H CB 0.000 29.771 29.762 0.015 0.000 1.292 2 Q N 3.010 122.672 119.800 -0.229 0.000 2.151 2 Q HA -0.288 4.052 4.340 -0.000 0.000 0.161 2 Q C 0.737 176.697 176.000 -0.066 0.000 0.610 2 Q CA 1.448 57.130 55.803 -0.201 0.000 1.451 2 Q CB -1.310 27.212 28.738 -0.359 0.000 1.538 2 Q HN 0.959 nan 8.270 nan 0.000 0.864 3 L N -0.393 120.817 121.223 -0.023 0.000 3.859 3 L HA -0.134 4.205 4.340 -0.000 0.000 0.401 3 L C -0.279 176.647 176.870 0.093 0.000 1.186 3 L CA 0.610 55.468 54.840 0.029 0.000 0.874 3 L CB -0.677 41.414 42.059 0.053 0.000 2.070 3 L HN 0.155 nan 8.230 nan 0.000 0.647 4 D N -0.258 120.195 120.400 0.088 0.000 2.342 4 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 4 D C -1.200 175.146 176.300 0.078 0.000 1.101 4 D CA -0.000 54.106 54.000 0.178 0.000 0.837 4 D CB 0.256 41.149 40.800 0.155 0.000 0.938 4 D HN 0.458 nan 8.370 nan 0.000 0.508 5 P HA -0.011 nan 4.420 nan 0.000 0.213 5 P C 1.463 178.653 177.300 -0.183 0.000 1.169 5 P CA 0.941 63.995 63.100 -0.076 0.000 0.885 5 P CB 0.126 31.783 31.700 -0.070 0.000 0.779 6 A N -1.612 120.973 122.820 -0.392 0.000 2.093 6 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 6 A C 1.565 178.873 177.584 -0.459 0.000 1.162 6 A CA 1.721 53.459 52.037 -0.497 0.000 0.655 6 A CB -1.518 17.057 19.000 -0.709 0.000 0.805 6 A HN 0.086 nan 8.150 nan 0.000 0.461 7 F N -0.017 119.937 119.950 0.006 0.000 2.304 7 F HA 0.337 4.864 4.527 -0.000 0.000 0.267 7 F C 1.903 177.708 175.800 0.008 0.000 1.062 7 F CA -0.299 57.705 58.000 0.006 0.000 1.112 7 F CB -1.350 37.653 39.000 0.004 0.000 1.118 7 F HN 0.113 nan 8.300 nan 0.000 0.575 8 G N 0.639 109.576 108.800 0.229 0.000 2.248 8 G HA2 0.287 4.247 3.960 -0.000 0.000 0.260 8 G HA3 0.287 4.247 3.960 -0.000 0.000 0.260 8 G C 0.265 175.210 174.900 0.074 0.000 1.214 8 G CA -0.083 45.093 45.100 0.126 0.000 0.979 8 G HN 0.639 nan 8.290 nan 0.000 0.454 9 A N 2.742 125.596 122.820 0.058 0.000 2.291 9 A HA -0.097 4.223 4.320 -0.000 0.000 0.313 9 A C 0.985 178.582 177.584 0.022 0.000 1.108 9 A CA 1.443 53.500 52.037 0.033 0.000 1.273 9 A CB -0.846 18.171 19.000 0.028 0.000 0.773 9 A HN 0.997 nan 8.150 nan 0.000 0.415 10 N N 0.484 119.189 118.700 0.008 0.000 2.506 10 N HA 0.192 4.932 4.740 -0.000 0.000 0.134 10 N C 0.559 176.058 175.510 -0.017 0.000 1.826 10 N CA 0.127 53.176 53.050 -0.001 0.000 1.300 10 N CB 0.384 38.872 38.487 0.002 0.000 0.947 10 N HN 0.493 nan 8.380 nan 0.000 0.489 11 S N -0.484 115.196 115.700 -0.034 0.000 2.600 11 S HA 0.406 4.876 4.470 -0.000 0.000 0.265 11 S C -0.958 173.612 174.600 -0.050 0.000 1.325 11 S CA 0.434 58.609 58.200 -0.042 0.000 1.002 11 S CB 0.555 63.724 63.200 -0.052 0.000 0.921 11 S HN 0.423 nan 8.310 nan 0.000 0.554 12 T N 3.279 117.808 114.554 -0.042 0.000 4.063 12 T HA 0.114 4.464 4.350 -0.000 0.000 0.430 12 T C -0.853 173.830 174.700 -0.029 0.000 1.293 12 T CA -0.705 61.372 62.100 -0.038 0.000 1.109 12 T CB 0.226 69.077 68.868 -0.027 0.000 1.320 12 T HN 0.827 nan 8.240 nan 0.000 0.456 13 N N 4.152 122.835 118.700 -0.029 0.000 2.219 13 N HA -0.003 4.737 4.740 -0.000 0.000 0.263 13 N C -1.700 173.800 175.510 -0.016 0.000 1.269 13 N CA -0.458 52.579 53.050 -0.022 0.000 0.831 13 N CB 0.609 39.084 38.487 -0.021 0.000 1.059 13 N HN 0.263 nan 8.380 nan 0.000 0.475 14 P HA 0.036 nan 4.420 nan 0.000 0.293 14 P C -0.257 177.038 177.300 -0.008 0.000 1.285 14 P CA 0.052 63.146 63.100 -0.010 0.000 0.775 14 P CB 0.187 31.882 31.700 -0.009 0.000 1.351 15 D N 0.000 120.396 120.400 -0.007 0.000 0.000 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 15 D CA 0.000 53.997 54.000 -0.005 0.000 0.000 15 D CB 0.000 40.797 40.800 -0.006 0.000 0.000 15 D HN 0.000 nan 8.370 nan 0.000 0.000