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 1cjr_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 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 E N 1.434 121.638 120.200 0.008 0.000 2.299 2 E HA 0.292 nan 4.350 nan 0.000 0.265 2 E C -1.457 175.153 176.600 0.017 0.000 0.911 2 E CA -1.019 55.388 56.400 0.012 0.000 0.789 2 E CB 2.576 32.282 29.700 0.011 0.000 1.246 2 E HN 0.308 8.673 8.360 0.008 0.000 0.427 3 T N -1.888 112.678 114.554 0.020 0.000 2.828 3 T HA -0.011 nan 4.350 nan 0.000 0.290 3 T C 0.933 175.656 174.700 0.038 0.000 1.019 3 T CA -0.920 61.194 62.100 0.024 0.000 1.031 3 T CB 1.811 70.692 68.868 0.020 0.000 1.001 3 T HN 0.045 8.297 8.240 0.019 0.000 0.531 4 A N 0.713 123.558 122.820 0.041 0.000 1.972 4 A HA -0.168 nan 4.320 nan 0.000 0.219 4 A C 2.195 179.837 177.584 0.096 0.000 1.169 4 A CA 2.712 54.787 52.037 0.064 0.000 0.635 4 A CB -0.567 18.462 19.000 0.049 0.000 0.810 4 A HN 0.513 8.681 8.150 0.029 0.000 0.446 5 A N -2.507 120.348 122.820 0.059 0.000 2.016 5 A HA -0.084 nan 4.320 nan 0.000 0.217 5 A C 1.834 179.493 177.584 0.124 0.000 1.162 5 A CA 2.411 54.485 52.037 0.061 0.000 0.662 5 A CB -0.807 18.196 19.000 0.004 0.000 0.812 5 A HN 0.325 8.456 8.150 0.039 0.042 0.450 6 A N -1.010 121.861 122.820 0.086 0.000 1.897 6 A HA -0.254 nan 4.320 nan 0.000 0.215 6 A C 1.786 179.416 177.584 0.078 0.000 1.181 6 A CA 2.952 55.034 52.037 0.075 0.000 0.620 6 A CB -0.701 18.323 19.000 0.041 0.000 0.821 6 A HN -0.491 7.567 8.150 0.063 0.131 0.443 7 K N -0.647 119.797 120.400 0.074 0.000 2.057 7 K HA -0.299 nan 4.320 nan 0.000 0.207 7 K C 1.824 178.437 176.600 0.022 0.000 1.049 7 K CA 3.006 59.311 56.287 0.031 0.000 0.931 7 K CB 0.000 32.520 32.500 0.033 0.000 0.714 7 K HN -0.280 8.017 8.250 0.080 0.000 0.440 8 F N -0.049 119.891 119.950 -0.015 0.000 2.095 8 F HA -0.432 nan 4.527 nan 0.000 0.298 8 F C 1.553 177.359 175.800 0.009 0.000 1.104 8 F CA 3.804 61.827 58.000 0.039 0.000 1.232 8 F CB 0.134 39.207 39.000 0.122 0.000 0.987 8 F HN -0.230 8.235 8.300 0.276 0.000 0.475 9 E N -1.369 118.996 120.200 0.275 0.000 2.077 9 E HA -0.458 nan 4.350 nan 0.000 0.193 9 E C 2.660 179.245 176.600 -0.025 0.000 0.989 9 E CA 3.187 59.680 56.400 0.155 0.000 0.800 9 E CB -0.383 29.415 29.700 0.163 0.000 0.746 9 E HN -0.455 8.116 8.360 0.353 0.000 0.452 10 R N -0.436 120.033 120.500 -0.052 0.000 2.092 10 R HA -0.243 nan 4.340 nan 0.000 0.231 10 R C 2.131 178.326 176.300 -0.175 0.000 1.119 10 R CA 2.643 58.692 56.100 -0.085 0.000 0.970 10 R CB -0.029 30.234 30.300 -0.062 0.000 0.864 10 R HN -0.215 8.047 8.270 -0.012 0.000 0.440 11 Q N -3.659 115.946 119.800 -0.325 0.000 2.204 11 Q HA -0.124 nan 4.340 nan 0.000 0.198 11 Q C 1.754 177.402 176.000 -0.587 0.000 0.946 11 Q CA 2.304 57.800 55.803 -0.512 0.000 0.859 11 Q CB 1.240 29.513 28.738 -0.774 0.000 0.946 11 Q HN 0.133 8.117 8.270 -0.311 0.099 0.474 12 H N -5.305 113.539 119.070 -0.376 0.000 2.885 12 H HA 0.159 nan 4.556 nan 0.000 0.260 12 H C -0.439 174.739 175.328 -0.251 0.000 0.985 12 H CA 0.021 55.821 56.048 -0.414 0.000 1.210 12 H CB 1.871 31.147 29.762 -0.811 0.000 1.466 12 H HN 0.153 7.948 8.280 -0.630 0.107 0.493 13 M N 1.067 120.614 119.600 -0.089 0.000 2.180 13 M HA 0.049 nan 4.480 nan 0.000 0.358 13 M C 0.062 176.357 176.300 -0.008 0.000 1.233 13 M CA -0.625 54.672 55.300 -0.006 0.000 1.114 13 M CB -0.202 32.427 32.600 0.049 0.000 1.594 13 M HN -0.608 7.499 8.290 -0.141 0.098 0.467 14 D N 3.254 123.658 120.400 0.006 0.000 2.978 14 D HA 0.032 nan 4.640 nan 0.000 0.268 14 D C -0.621 175.685 176.300 0.010 0.000 1.252 14 D CA 0.505 54.506 54.000 0.002 0.000 0.771 14 D CB 0.377 41.174 40.800 -0.006 0.000 1.361 14 D HN 0.278 8.658 8.370 0.017 0.000 0.558 15 S N 0.000 115.710 115.700 0.016 0.000 0.000 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S CA 0.000 58.211 58.200 0.018 0.000 0.000 15 S CB 0.000 63.213 63.200 0.022 0.000 0.000 15 S HN 0.000 8.321 8.310 0.018 0.000 0.000