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 1kkq_1_H DATA FIRST_RESID 682 DATA SEQUENCE NMGLEAIIRK ALMGKYDQW 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 682 N HA 0.000 nan 4.740 nan 0.000 0.220 682 N C 0.000 175.510 175.510 -0.000 0.000 1.280 682 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 682 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 683 M N -0.308 119.293 119.600 0.000 0.000 3.079 683 M HA 0.729 5.209 4.480 0.000 0.000 0.277 683 M C -0.481 175.819 176.300 0.000 0.000 1.317 683 M CA -0.503 54.797 55.300 0.000 0.000 0.793 683 M CB 1.597 34.197 32.600 0.000 0.000 1.690 683 M HN 0.401 nan 8.290 nan 0.000 0.451 684 G N 1.527 110.328 108.800 0.001 0.000 2.333 684 G HA2 0.585 4.545 3.960 0.000 0.000 0.290 684 G HA3 0.585 4.545 3.960 0.000 0.000 0.290 684 G C -0.534 174.366 174.900 0.001 0.000 1.150 684 G CA -0.238 44.862 45.100 0.001 0.000 0.895 684 G HN 1.171 nan 8.290 nan 0.000 0.444 685 L N -0.537 120.686 121.223 0.001 0.000 3.766 685 L HA 0.321 4.661 4.340 0.000 0.000 0.370 685 L C 1.039 177.910 176.870 0.001 0.000 1.320 685 L CA -0.386 54.455 54.840 0.001 0.000 1.098 685 L CB -0.287 41.773 42.059 0.000 0.000 1.405 685 L HN 0.500 nan 8.230 nan 0.000 0.608 686 E N 1.783 121.984 120.200 0.002 0.000 2.153 686 E HA -0.118 4.232 4.350 0.000 0.000 0.194 686 E C 2.134 178.735 176.600 0.003 0.000 0.988 686 E CA 1.243 57.644 56.400 0.002 0.000 0.811 686 E CB -0.080 29.622 29.700 0.002 0.000 0.746 686 E HN 0.636 nan 8.360 nan 0.000 0.466 687 A N 1.757 124.579 122.820 0.003 0.000 1.997 687 A HA -0.210 4.110 4.320 0.000 0.000 0.221 687 A C 2.162 179.748 177.584 0.003 0.000 1.172 687 A CA 1.373 53.412 52.037 0.003 0.000 0.645 687 A CB -0.433 18.569 19.000 0.003 0.000 0.813 687 A HN 0.182 nan 8.150 nan 0.000 0.454 688 I N -0.412 120.160 120.570 0.003 0.000 2.296 688 I HA -0.085 4.085 4.170 0.000 0.000 0.242 688 I C 2.486 178.605 176.117 0.003 0.000 1.087 688 I CA 1.294 62.595 61.300 0.002 0.000 1.393 688 I CB -1.282 36.719 38.000 0.001 0.000 1.093 688 I HN 0.580 nan 8.210 nan 0.000 0.421 689 I N 0.130 120.701 120.570 0.002 0.000 2.676 689 I HA -0.191 3.979 4.170 0.000 0.000 0.259 689 I C 2.640 178.759 176.117 0.004 0.000 1.194 689 I CA 1.125 62.426 61.300 0.002 0.000 1.473 689 I CB -0.166 37.835 38.000 0.002 0.000 1.096 689 I HN 0.065 nan 8.210 nan 0.000 0.443 690 R N 2.302 122.805 120.500 0.004 0.000 2.075 690 R HA -0.137 4.203 4.340 0.000 0.000 0.232 690 R C 2.220 178.524 176.300 0.007 0.000 1.126 690 R CA 2.003 58.106 56.100 0.006 0.000 0.963 690 R CB -0.128 30.175 30.300 0.005 0.000 0.858 690 R HN 0.592 nan 8.270 nan 0.000 0.435 691 K N -1.271 119.133 120.400 0.007 0.000 2.444 691 K HA 0.202 4.523 4.320 0.000 0.000 0.193 691 K C 1.270 177.876 176.600 0.010 0.000 1.024 691 K CA 0.759 57.052 56.287 0.009 0.000 1.077 691 K CB 0.662 33.168 32.500 0.009 0.000 0.833 691 K HN 0.098 nan 8.250 nan 0.000 0.517 692 A N 0.959 123.783 122.820 0.007 0.000 2.081 692 A HA 0.092 4.412 4.320 0.000 0.000 0.214 692 A C 1.831 179.419 177.584 0.008 0.000 1.158 692 A CA 0.191 52.231 52.037 0.005 0.000 0.724 692 A CB -0.088 18.913 19.000 0.001 0.000 0.826 692 A HN 0.195 nan 8.150 nan 0.000 0.463 693 L N -0.490 120.738 121.223 0.009 0.000 2.291 693 L HA -0.053 4.287 4.340 0.000 0.000 0.214 693 L C 2.111 178.990 176.870 0.015 0.000 1.120 693 L CA 1.330 56.177 54.840 0.011 0.000 0.799 693 L CB -0.932 41.132 42.059 0.010 0.000 0.925 693 L HN 0.356 nan 8.230 nan 0.000 0.446 694 M N -1.026 118.584 119.600 0.017 0.000 2.299 694 M HA 0.228 4.708 4.480 0.000 0.000 0.238 694 M C 1.303 177.622 176.300 0.032 0.000 1.174 694 M CA 0.632 55.945 55.300 0.022 0.000 1.191 694 M CB -1.659 30.953 32.600 0.019 0.000 1.207 694 M HN 0.080 nan 8.290 nan 0.000 0.462 695 G N 1.878 110.700 108.800 0.036 0.000 2.394 695 G HA2 0.499 4.459 3.960 0.000 0.000 0.298 695 G HA3 0.499 4.459 3.960 0.000 0.000 0.298 695 G C -0.245 174.698 174.900 0.072 0.000 1.087 695 G CA 0.341 45.474 45.100 0.056 0.000 1.035 695 G HN 0.643 nan 8.290 nan 0.000 0.420 696 K N 1.135 121.597 120.400 0.104 0.000 2.672 696 K HA 0.771 5.091 4.320 0.000 0.000 0.295 696 K C -1.470 175.251 176.600 0.202 0.000 1.042 696 K CA -0.499 55.850 56.287 0.104 0.000 0.869 696 K CB 1.147 33.651 32.500 0.006 0.000 1.541 696 K HN 1.663 nan 8.250 nan 0.000 0.396 697 Y N -0.179 120.131 120.300 0.017 0.000 2.348 697 Y HA 0.785 5.335 4.550 0.000 0.000 0.321 697 Y C -1.018 174.897 175.900 0.026 0.000 1.163 697 Y CA -1.267 56.844 58.100 0.019 0.000 1.070 697 Y CB 1.936 40.405 38.460 0.015 0.000 1.250 697 Y HN 0.807 nan 8.280 nan 0.000 0.425 698 D N 2.314 122.802 120.400 0.146 0.000 2.910 698 D HA 0.384 5.024 4.640 0.000 0.000 0.242 698 D C -1.696 174.657 176.300 0.088 0.000 0.929 698 D CA 0.424 54.489 54.000 0.108 0.000 0.871 698 D CB 0.651 41.475 40.800 0.041 0.000 3.528 698 D HN 1.202 nan 8.370 nan 0.000 0.484 699 Q N 1.663 121.520 119.800 0.095 0.000 2.526 699 Q HA 0.514 4.854 4.340 0.000 0.000 0.238 699 Q C -1.190 174.855 176.000 0.075 0.000 0.866 699 Q CA -0.731 55.118 55.803 0.077 0.000 0.801 699 Q CB 0.693 29.447 28.738 0.026 0.000 1.380 699 Q HN 0.502 nan 8.270 nan 0.000 0.446 700 W N 0.000 121.306 121.300 0.010 0.000 2.388 700 W HA 0.000 4.660 4.660 0.000 0.000 0.303 700 W CA 0.000 57.350 57.345 0.008 0.000 1.226 700 W CB 0.000 29.462 29.460 0.004 0.000 1.126 700 W HN 0.000 nan 8.180 nan 0.000 0.535