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 2l1c_1_B DATA FIRST_RESID 736 DATA SEQUENCE RAKWDTANNP LXKEATSTFT NITXRGT 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 736 R HA 0.000 4.350 4.340 0.017 0.000 0.208 736 R C 0.000 176.312 176.300 0.020 0.000 0.893 736 R CA 0.000 56.109 56.100 0.016 0.000 0.921 736 R CB 0.000 30.310 30.300 0.016 0.000 0.687 737 A N 3.190 126.030 122.820 0.032 0.000 2.651 737 A HA 0.374 4.717 4.320 0.038 0.000 0.290 737 A C -0.477 177.151 177.584 0.073 0.000 1.185 737 A CA 0.203 52.268 52.037 0.046 0.000 0.746 737 A CB 0.853 19.880 19.000 0.045 0.000 1.213 737 A HN 0.506 8.676 8.150 0.033 0.000 0.429 738 K N 1.523 121.978 120.400 0.092 0.000 2.253 738 K HA 0.222 4.612 4.320 0.116 0.000 0.225 738 K C 0.057 176.821 176.600 0.273 0.000 1.037 738 K CA 0.361 56.731 56.287 0.139 0.000 0.928 738 K CB 0.606 33.178 32.500 0.119 0.000 1.057 738 K HN 0.336 8.630 8.250 0.072 0.000 0.462 739 W N -0.429 120.873 121.300 0.003 0.000 2.847 739 W HA -0.119 4.543 4.660 0.003 0.000 0.145 739 W C -1.727 174.795 176.519 0.004 0.000 0.680 739 W CA 0.914 58.261 57.345 0.003 0.000 1.180 739 W CB 0.197 29.659 29.460 0.004 0.000 0.522 739 W HN -0.087 8.198 8.180 0.175 0.000 0.813 740 D N -2.426 118.076 120.400 0.170 0.000 2.654 740 D HA 0.165 4.757 4.640 -0.080 0.000 0.255 740 D C -0.149 176.182 176.300 0.051 0.000 1.101 740 D CA -0.895 53.137 54.000 0.054 0.000 1.116 740 D CB 0.750 41.649 40.800 0.164 0.000 1.348 740 D HN -0.678 7.883 8.370 0.318 0.000 0.609 741 T N -0.870 113.700 114.554 0.028 0.000 3.014 741 T HA 0.035 4.397 4.350 0.020 0.000 0.263 741 T C -0.717 174.005 174.700 0.037 0.000 1.078 741 T CA 1.352 63.466 62.100 0.023 0.000 1.135 741 T CB 0.378 69.251 68.868 0.008 0.000 0.895 741 T HN 0.406 8.657 8.240 0.018 0.000 0.480 742 A N -1.789 121.062 122.820 0.051 0.000 2.574 742 A HA 0.099 4.451 4.320 0.052 0.000 0.298 742 A C -3.058 174.560 177.584 0.058 0.000 0.987 742 A CA -0.149 51.917 52.037 0.049 0.000 0.678 742 A CB 1.066 20.085 19.000 0.033 0.000 1.296 742 A HN -0.275 7.944 8.150 0.060 -0.034 0.420 743 N N -0.783 117.949 118.700 0.053 0.000 2.446 743 N HA 0.215 4.985 4.740 0.051 0.000 0.272 743 N C -2.101 173.430 175.510 0.036 0.000 1.127 743 N CA 0.115 53.196 53.050 0.053 0.000 0.896 743 N CB 1.732 40.263 38.487 0.074 0.000 1.658 743 N HN 0.081 8.488 8.380 0.045 0.000 0.483 744 N N -0.150 118.569 118.700 0.030 0.000 3.373 744 N HA 0.327 5.079 4.740 0.019 0.000 0.275 744 N C -1.843 173.679 175.510 0.020 0.000 1.489 744 N CA -0.938 52.125 53.050 0.021 0.000 0.872 744 N CB 0.125 38.622 38.487 0.018 0.000 1.555 744 N HN -0.002 8.399 8.380 0.034 0.000 0.500 745 P HA -0.111 4.316 4.420 0.013 0.000 0.220 745 P C 0.230 177.538 177.300 0.014 0.000 1.144 745 P CA 1.219 64.327 63.100 0.013 0.000 0.800 745 P CB 0.398 32.103 31.700 0.009 0.000 0.772 749 E N 3.084 123.346 120.200 0.103 0.000 2.344 749 E HA -0.018 4.370 4.350 0.063 0.000 0.270 749 E C -1.056 175.616 176.600 0.120 0.000 1.021 749 E CA 0.187 56.643 56.400 0.094 0.000 0.887 749 E CB 0.097 29.841 29.700 0.073 0.000 0.997 749 E HN 0.321 8.759 8.360 0.130 0.000 0.429 750 A N 3.788 126.661 122.820 0.088 0.000 2.392 750 A HA 0.110 4.495 4.320 0.110 0.000 0.289 750 A C -1.153 176.470 177.584 0.066 0.000 1.309 750 A CA 0.256 52.345 52.037 0.087 0.000 0.920 750 A CB 0.172 19.217 19.000 0.075 0.000 1.395 750 A HN 0.141 8.332 8.150 0.069 0.000 0.511 751 T N 0.352 114.949 114.554 0.072 0.000 2.678 751 T HA 0.055 4.443 4.350 0.063 0.000 0.298 751 T C -1.575 173.177 174.700 0.088 0.000 1.875 751 T CA -0.220 61.919 62.100 0.065 0.000 0.981 751 T CB 0.423 69.316 68.868 0.042 0.000 1.953 751 T HN -0.356 7.934 8.240 0.083 0.000 0.510 752 S N 1.804 117.567 115.700 0.104 0.000 2.498 752 S HA 0.354 4.949 4.470 0.209 0.000 0.324 752 S C -1.237 173.448 174.600 0.142 0.000 1.071 752 S CA -0.119 58.201 58.200 0.200 0.000 1.113 752 S CB 0.561 63.943 63.200 0.303 0.000 0.976 752 S HN 0.060 8.416 8.310 0.076 0.000 0.462 753 T N 6.446 121.111 114.554 0.185 0.000 2.809 753 T HA 0.240 4.498 4.350 -0.152 0.000 0.284 753 T C -1.387 173.433 174.700 0.200 0.000 0.992 753 T CA 0.091 62.217 62.100 0.042 0.000 0.957 753 T CB -0.012 68.866 68.868 0.017 0.000 0.942 753 T HN 0.193 8.570 8.240 0.230 0.000 0.439 754 F N 3.331 123.278 119.950 -0.005 0.000 3.250 754 F HA 0.389 4.911 4.527 -0.008 0.000 0.326 754 F C -1.766 174.032 175.800 -0.004 0.000 1.154 754 F CA -0.123 57.873 58.000 -0.006 0.000 0.870 754 F CB 0.121 39.117 39.000 -0.007 0.000 1.476 754 F HN 0.131 8.127 8.300 -0.506 0.000 0.491 755 T N -3.271 111.414 114.554 0.219 0.000 3.442 755 T HA 0.130 4.460 4.350 -0.033 0.000 0.135 755 T C -0.891 173.922 174.700 0.189 0.000 0.806 755 T CA -0.341 61.816 62.100 0.095 0.000 0.810 755 T CB 0.545 69.426 68.868 0.021 0.000 1.131 755 T HN 0.101 8.552 8.240 0.352 0.000 0.264 756 N N 0.813 119.586 118.700 0.122 0.000 3.441 756 N HA 0.035 4.839 4.740 0.106 0.000 0.313 756 N C -2.087 173.457 175.510 0.057 0.000 1.526 756 N CA -0.748 52.356 53.050 0.090 0.000 0.871 756 N CB 0.810 39.335 38.487 0.064 0.000 1.779 756 N HN -0.070 8.367 8.380 0.095 0.000 0.529 757 I N 0.496 121.088 120.570 0.038 0.000 2.270 757 I HA 0.206 4.391 4.170 0.025 0.000 0.300 757 I C -1.084 175.045 176.117 0.020 0.000 1.186 757 I CA -0.619 60.696 61.300 0.025 0.000 1.431 757 I CB -1.021 36.989 38.000 0.016 0.000 1.485 757 I HN 0.151 8.383 8.210 0.036 0.000 0.650 761 G N 5.003 113.807 108.800 0.007 0.000 2.690 761 G HA2 -0.028 3.937 3.960 0.008 0.000 0.294 761 G HA3 -0.028 3.933 3.960 0.001 0.000 0.294 761 G C -1.017 173.882 174.900 -0.002 0.000 0.793 761 G CA 0.401 45.503 45.100 0.004 0.000 1.818 761 G HN 0.292 8.584 8.290 0.004 0.000 0.515 762 T N 0.000 114.554 114.554 -0.000 0.000 3.816 762 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 762 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 762 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 762 T HN 0.000 8.227 8.240 0.010 0.019 0.658