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 3mnz_1_P DATA FIRST_RESID 656 DATA SEQUENCE NAQELLELDK WASLWN 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 656 N HA 0.000 nan 4.740 nan 0.000 0.220 656 N C 0.000 175.516 175.510 0.010 0.000 1.280 656 N CA 0.000 53.056 53.050 0.011 0.000 0.885 656 N CB 0.000 38.493 38.487 0.010 0.000 1.341 657 A N -0.704 122.120 122.820 0.007 0.000 1.902 657 A HA -0.209 4.120 4.320 0.016 0.000 0.217 657 A C 1.770 179.358 177.584 0.007 0.000 1.181 657 A CA 2.081 54.121 52.037 0.005 0.000 0.623 657 A CB -0.892 18.109 19.000 0.002 0.000 0.818 657 A HN 0.697 nan 8.150 nan 0.000 0.443 658 Q N 0.066 119.873 119.800 0.011 0.000 2.046 658 Q HA -0.200 4.149 4.340 0.016 0.000 0.200 658 Q C 1.831 177.847 176.000 0.026 0.000 0.975 658 Q CA 2.117 57.930 55.803 0.017 0.000 0.836 658 Q CB -0.269 28.480 28.738 0.018 0.000 0.896 658 Q HN 0.797 nan 8.270 nan 0.000 0.428 659 E N 0.330 120.545 120.200 0.026 0.000 2.110 659 E HA -0.183 4.177 4.350 0.016 0.000 0.193 659 E C 2.057 178.678 176.600 0.034 0.000 0.988 659 E CA 0.985 57.406 56.400 0.034 0.000 0.804 659 E CB -0.113 29.605 29.700 0.029 0.000 0.745 659 E HN 0.175 nan 8.360 nan 0.000 0.458 660 L N 0.916 122.152 121.223 0.021 0.000 2.083 660 L HA -0.132 4.217 4.340 0.016 0.000 0.209 660 L C 2.114 178.986 176.870 0.004 0.000 1.083 660 L CA 1.250 56.098 54.840 0.013 0.000 0.752 660 L CB -0.394 41.668 42.059 0.005 0.000 0.899 660 L HN 0.136 nan 8.230 nan 0.000 0.433 661 L N -0.537 120.688 121.223 0.003 0.000 2.046 661 L HA -0.145 4.205 4.340 0.016 0.000 0.208 661 L C 2.431 179.301 176.870 -0.001 0.000 1.077 661 L CA 1.694 56.526 54.840 -0.012 0.000 0.747 661 L CB -0.871 41.181 42.059 -0.012 0.000 0.896 661 L HN 0.282 nan 8.230 nan 0.000 0.432 662 E N -0.467 119.766 120.200 0.055 0.000 2.077 662 E HA -0.211 4.149 4.350 0.016 0.000 0.193 662 E C 2.262 178.970 176.600 0.180 0.000 0.989 662 E CA 1.169 57.664 56.400 0.159 0.000 0.800 662 E CB -0.474 29.338 29.700 0.187 0.000 0.746 662 E HN 0.360 nan 8.360 nan 0.000 0.452 663 L N 1.658 122.933 121.223 0.086 0.000 1.989 663 L HA -0.203 4.147 4.340 0.016 0.000 0.211 663 L C 1.886 178.715 176.870 -0.067 0.000 1.071 663 L CA 1.805 56.671 54.840 0.043 0.000 0.749 663 L CB -0.566 41.511 42.059 0.030 0.000 0.890 663 L HN 0.003 nan 8.230 nan 0.000 0.431 664 D N -0.818 119.532 120.400 -0.084 0.000 2.117 664 D HA -0.216 4.433 4.640 0.016 0.000 0.197 664 D C 2.129 178.301 176.300 -0.213 0.000 0.987 664 D CA 1.161 55.071 54.000 -0.149 0.000 0.829 664 D CB -0.092 40.646 40.800 -0.104 0.000 0.961 664 D HN 0.292 nan 8.370 nan 0.000 0.460 665 K N -0.159 120.123 120.400 -0.198 0.000 2.001 665 K HA -0.186 4.144 4.320 0.016 0.000 0.214 665 K C 2.159 178.490 176.600 -0.448 0.000 1.050 665 K CA 1.509 57.591 56.287 -0.342 0.000 0.934 665 K CB -0.306 31.949 32.500 -0.408 0.000 0.718 665 K HN 0.154 nan 8.250 nan 0.000 0.443 666 W N 0.291 121.457 121.300 -0.223 0.000 2.436 666 W HA 0.062 4.724 4.660 0.002 0.000 0.284 666 W C 2.378 178.508 176.519 -0.649 0.000 1.225 666 W CA 0.723 57.909 57.345 -0.265 0.000 1.271 666 W CB -0.234 29.155 29.460 -0.119 0.000 1.114 666 W HN 0.260 nan 8.180 nan 0.000 0.559 667 A N 0.394 122.749 122.820 -0.775 0.000 1.972 667 A HA -0.243 4.087 4.320 0.016 0.000 0.219 667 A C 2.045 179.077 177.584 -0.920 0.000 1.169 667 A CA 2.181 53.151 52.037 -1.777 0.000 0.635 667 A CB -1.253 16.909 19.000 -1.398 0.000 0.810 667 A HN 0.250 nan 8.150 nan 0.000 0.446 668 S N -0.865 114.547 115.700 -0.479 0.000 2.555 668 S HA 0.098 4.578 4.470 0.016 0.000 0.230 668 S C 1.310 175.816 174.600 -0.156 0.000 0.978 668 S CA 1.111 59.160 58.200 -0.252 0.000 0.934 668 S CB -0.359 62.717 63.200 -0.206 0.000 0.766 668 S HN 0.441 nan 8.310 nan 0.000 0.533 669 L N -0.713 120.414 121.223 -0.161 0.000 2.664 669 L HA 0.366 4.715 4.340 0.016 0.000 0.233 669 L C 0.424 177.403 176.870 0.181 0.000 1.113 669 L CA -0.693 54.145 54.840 -0.003 0.000 0.896 669 L CB -0.017 42.037 42.059 -0.008 0.000 1.163 669 L HN 0.282 nan 8.230 nan 0.000 0.497 670 W N 1.947 123.297 121.300 0.083 0.000 2.253 670 W HA -0.028 4.640 4.660 0.014 0.000 0.348 670 W C 0.925 177.473 176.519 0.049 0.000 1.267 670 W CA -0.775 56.614 57.345 0.073 0.000 1.298 670 W CB -0.422 29.075 29.460 0.062 0.000 1.181 670 W HN 0.114 nan 8.180 nan 0.000 0.585 671 N N 0.000 118.855 118.700 0.258 0.000 1.763 671 N HA 0.000 4.750 4.740 0.016 0.000 0.220 671 N CA 0.000 53.130 53.050 0.134 0.000 0.885 671 N CB 0.000 38.526 38.487 0.064 0.000 1.341 671 N HN 0.000 nan 8.380 nan 0.000 0.667