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_F 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 0.000 175.512 175.510 0.003 0.000 1.280 682 N CA 0.000 53.052 53.050 0.003 0.000 0.885 682 N CB 0.000 38.489 38.487 0.003 0.000 1.341 683 M N -0.778 118.824 119.600 0.003 0.000 3.419 683 M HA 0.661 5.141 4.480 -0.000 0.000 0.287 683 M C -0.756 175.546 176.300 0.003 0.000 1.333 683 M CA -0.235 55.066 55.300 0.003 0.000 0.843 683 M CB 1.354 33.955 32.600 0.003 0.000 1.686 683 M HN 0.421 nan 8.290 nan 0.000 0.491 684 G N 1.643 110.445 108.800 0.003 0.000 2.338 684 G HA2 0.595 4.555 3.960 -0.000 0.000 0.295 684 G HA3 0.595 4.555 3.960 -0.000 0.000 0.295 684 G C -0.273 174.629 174.900 0.003 0.000 1.132 684 G CA -0.267 44.834 45.100 0.003 0.000 0.922 684 G HN 1.101 nan 8.290 nan 0.000 0.427 685 L N 0.423 121.648 121.223 0.004 0.000 3.826 685 L HA 0.371 4.711 4.340 -0.000 0.000 0.362 685 L C 1.308 178.181 176.870 0.005 0.000 1.235 685 L CA -0.143 54.699 54.840 0.004 0.000 1.207 685 L CB -0.027 42.035 42.059 0.005 0.000 1.518 685 L HN 0.615 nan 8.230 nan 0.000 0.628 686 E N 1.806 122.009 120.200 0.005 0.000 2.501 686 E HA -0.093 4.257 4.350 -0.000 0.000 0.203 686 E C 1.562 178.165 176.600 0.005 0.000 1.072 686 E CA 1.130 57.533 56.400 0.005 0.000 0.885 686 E CB 0.188 29.891 29.700 0.005 0.000 0.813 686 E HN 0.650 nan 8.360 nan 0.000 0.556 687 A N 0.906 123.729 122.820 0.005 0.000 2.044 687 A HA 0.074 4.394 4.320 -0.000 0.000 0.213 687 A C 2.034 179.621 177.584 0.005 0.000 1.169 687 A CA 0.236 52.276 52.037 0.004 0.000 0.724 687 A CB 0.041 19.043 19.000 0.004 0.000 0.840 687 A HN 0.266 nan 8.150 nan 0.000 0.463 688 I N 0.559 121.132 120.570 0.006 0.000 2.333 688 I HA -0.118 4.052 4.170 -0.000 0.000 0.246 688 I C 2.473 178.595 176.117 0.009 0.000 1.106 688 I CA 1.116 62.420 61.300 0.007 0.000 1.411 688 I CB -1.053 36.951 38.000 0.007 0.000 1.082 688 I HN 0.569 nan 8.210 nan 0.000 0.420 689 I N 0.256 120.832 120.570 0.009 0.000 2.315 689 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 689 I C 2.634 178.757 176.117 0.011 0.000 1.117 689 I CA 1.314 62.620 61.300 0.010 0.000 1.404 689 I CB -0.326 37.679 38.000 0.010 0.000 1.071 689 I HN 0.049 nan 8.210 nan 0.000 0.419 690 R N 1.273 121.779 120.500 0.009 0.000 2.249 690 R HA -0.178 4.161 4.340 -0.000 0.000 0.230 690 R C 2.273 178.578 176.300 0.009 0.000 1.121 690 R CA 1.539 57.644 56.100 0.008 0.000 0.997 690 R CB -0.110 30.194 30.300 0.006 0.000 0.867 690 R HN 0.513 nan 8.270 nan 0.000 0.465 691 K N -1.243 119.163 120.400 0.009 0.000 2.348 691 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 691 K C 1.529 178.137 176.600 0.014 0.000 1.052 691 K CA 0.667 56.960 56.287 0.009 0.000 1.004 691 K CB 0.304 32.808 32.500 0.007 0.000 0.873 691 K HN 0.118 nan 8.250 nan 0.000 0.523 692 A N 1.071 123.901 122.820 0.016 0.000 2.016 692 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 692 A C 1.743 179.342 177.584 0.024 0.000 1.162 692 A CA 0.593 52.643 52.037 0.022 0.000 0.662 692 A CB -0.198 18.815 19.000 0.021 0.000 0.812 692 A HN 0.247 nan 8.150 nan 0.000 0.450 693 L N -1.482 119.752 121.223 0.019 0.000 2.291 693 L HA 0.126 4.466 4.340 -0.000 0.000 0.214 693 L C 1.128 178.010 176.870 0.020 0.000 1.120 693 L CA 1.182 56.033 54.840 0.019 0.000 0.799 693 L CB -0.979 41.089 42.059 0.015 0.000 0.925 693 L HN 0.341 nan 8.230 nan 0.000 0.446 694 M N -2.262 117.349 119.600 0.018 0.000 2.734 694 M HA 0.500 4.980 4.480 -0.000 0.000 0.264 694 M C 1.681 177.994 176.300 0.022 0.000 1.080 694 M CA 0.411 55.721 55.300 0.016 0.000 0.981 694 M CB 0.102 32.707 32.600 0.009 0.000 1.514 694 M HN 0.030 nan 8.290 nan 0.000 0.569 695 G N 0.224 109.032 108.800 0.013 0.000 2.719 695 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.243 695 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.243 695 G C 0.173 175.088 174.900 0.025 0.000 1.031 695 G CA 1.599 46.703 45.100 0.006 0.000 0.685 695 G HN 0.803 nan 8.290 nan 0.000 0.561 696 K N 0.319 120.764 120.400 0.075 0.000 2.276 696 K HA 0.468 4.788 4.320 -0.000 0.000 0.259 696 K C -0.217 176.548 176.600 0.275 0.000 1.001 696 K CA -0.098 56.292 56.287 0.172 0.000 0.927 696 K CB 0.267 32.845 32.500 0.130 0.000 0.969 696 K HN 1.185 nan 8.250 nan 0.000 0.490 697 Y N -0.863 119.443 120.300 0.011 0.000 2.379 697 Y HA 0.628 5.178 4.550 -0.000 0.000 0.342 697 Y C -1.793 174.116 175.900 0.015 0.000 1.126 697 Y CA -1.824 56.282 58.100 0.010 0.000 1.310 697 Y CB 0.537 39.002 38.460 0.008 0.000 1.115 697 Y HN 0.810 nan 8.280 nan 0.000 0.505 698 D N 2.204 122.535 120.400 -0.114 0.000 2.685 698 D HA 0.623 5.263 4.640 -0.000 0.000 0.236 698 D C -1.613 174.653 176.300 -0.058 0.000 1.233 698 D CA 0.708 54.602 54.000 -0.176 0.000 0.760 698 D CB 1.798 42.474 40.800 -0.207 0.000 1.410 698 D HN 1.030 nan 8.370 nan 0.000 0.439 699 Q N 1.385 121.163 119.800 -0.038 0.000 2.613 699 Q HA 0.437 4.776 4.340 -0.000 0.000 0.231 699 Q C -1.440 174.577 176.000 0.028 0.000 0.879 699 Q CA -0.783 55.021 55.803 0.002 0.000 1.083 699 Q CB -0.395 28.321 28.738 -0.035 0.000 1.588 699 Q HN 0.670 nan 8.270 nan 0.000 0.500 700 W N 0.000 121.278 121.300 -0.036 0.000 2.388 700 W HA 0.000 4.660 4.660 0.000 0.000 0.303 700 W CA 0.000 57.327 57.345 -0.029 0.000 1.226 700 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 700 W HN 0.000 nan 8.180 nan 0.000 0.535