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 1k7l_1_H DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEG 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.833 176.600 0.388 0.000 1.382 685 E CA 0.000 56.576 56.400 0.294 0.000 0.976 685 E CB 0.000 29.843 29.700 0.239 0.000 0.812 686 R N 0.556 121.229 120.500 0.288 0.000 1.300 686 R HA -0.281 4.059 4.340 0.000 0.000 0.029 686 R C -0.592 175.955 176.300 0.412 0.000 0.959 686 R CA 3.107 59.345 56.100 0.229 0.000 1.961 686 R CB -2.136 28.233 30.300 0.115 0.000 0.177 686 R HN 0.654 nan 8.270 nan 0.000 0.727 687 H N -1.886 117.258 119.070 0.123 0.000 2.756 687 H HA -0.123 4.433 4.556 0.000 0.000 0.315 687 H C 1.062 176.516 175.328 0.210 0.000 1.210 687 H CA 1.858 57.990 56.048 0.141 0.000 1.150 687 H CB -1.743 28.083 29.762 0.107 0.000 1.463 687 H HN 0.707 nan 8.280 nan 0.000 0.427 688 K N 0.531 121.046 120.400 0.192 0.000 2.280 688 K HA 0.028 4.348 4.320 0.000 0.000 0.202 688 K C 1.985 178.658 176.600 0.121 0.000 1.047 688 K CA 1.679 58.048 56.287 0.137 0.000 0.942 688 K CB -0.179 32.357 32.500 0.060 0.000 0.739 688 K HN 0.625 nan 8.250 nan 0.000 0.457 689 I N -0.364 120.260 120.570 0.089 0.000 2.400 689 I HA -0.079 4.091 4.170 0.000 0.000 0.248 689 I C 2.474 178.633 176.117 0.070 0.000 1.109 689 I CA 0.656 61.991 61.300 0.058 0.000 1.425 689 I CB -0.109 37.903 38.000 0.021 0.000 1.094 689 I HN 0.153 nan 8.210 nan 0.000 0.425 690 L N 0.115 121.388 121.223 0.084 0.000 2.027 690 L HA -0.212 4.128 4.340 0.000 0.000 0.206 690 L C 2.830 179.717 176.870 0.029 0.000 1.074 690 L CA 1.282 56.151 54.840 0.047 0.000 0.745 690 L CB -0.784 41.310 42.059 0.059 0.000 0.898 690 L HN 0.337 nan 8.230 nan 0.000 0.433 691 H N -0.319 118.791 119.070 0.066 0.000 2.319 691 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 691 H C 2.391 177.735 175.328 0.026 0.000 1.092 691 H CA 1.936 58.008 56.048 0.040 0.000 1.302 691 H CB -0.045 29.742 29.762 0.042 0.000 1.373 691 H HN 0.250 nan 8.280 nan 0.000 0.497 692 R N 0.776 121.372 120.500 0.160 0.000 2.073 692 R HA -0.108 4.232 4.340 0.000 0.000 0.234 692 R C 2.584 178.919 176.300 0.057 0.000 1.134 692 R CA 1.079 57.231 56.100 0.088 0.000 0.952 692 R CB -0.264 30.075 30.300 0.065 0.000 0.850 692 R HN 0.216 nan 8.270 nan 0.000 0.433 693 L N 0.744 121.995 121.223 0.048 0.000 2.042 693 L HA -0.220 4.120 4.340 0.000 0.000 0.210 693 L C 2.465 179.348 176.870 0.022 0.000 1.076 693 L CA 1.259 56.115 54.840 0.028 0.000 0.749 693 L CB -0.437 41.634 42.059 0.020 0.000 0.893 693 L HN 0.306 nan 8.230 nan 0.000 0.432 694 L N -0.818 120.418 121.223 0.022 0.000 2.191 694 L HA -0.203 4.137 4.340 0.000 0.000 0.212 694 L C 2.856 179.740 176.870 0.023 0.000 1.103 694 L CA 0.707 55.555 54.840 0.013 0.000 0.769 694 L CB -0.540 41.517 42.059 -0.003 0.000 0.908 694 L HN 0.371 nan 8.230 nan 0.000 0.438 695 Q N 0.740 120.562 119.800 0.037 0.000 2.030 695 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 695 Q C 1.598 177.611 176.000 0.022 0.000 0.986 695 Q CA 2.275 58.098 55.803 0.033 0.000 0.843 695 Q CB -0.055 28.706 28.738 0.038 0.000 0.904 695 Q HN 0.776 nan 8.270 nan 0.000 0.420 696 E N -3.053 117.159 120.200 0.019 0.000 2.410 696 E HA 0.325 4.675 4.350 0.000 0.000 0.188 696 E C 0.406 177.013 176.600 0.012 0.000 0.980 696 E CA 0.549 56.958 56.400 0.014 0.000 1.513 696 E CB 0.212 29.919 29.700 0.012 0.000 2.654 696 E HN 0.226 nan 8.360 nan 0.000 1.016 697 G N 0.000 108.809 108.800 0.015 0.000 0.000 697 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 697 G CA 0.000 45.108 45.100 0.013 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000