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_E 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 -2.357 117.243 119.600 -0.000 0.000 3.361 683 M HA 0.504 4.984 4.480 0.000 0.000 0.314 683 M C -1.174 175.126 176.300 -0.001 0.000 0.995 683 M CA 0.368 55.668 55.300 -0.000 0.000 0.899 683 M CB 0.030 32.629 32.600 -0.000 0.000 1.896 683 M HN 1.806 nan 8.290 nan 0.000 0.568 684 G N 1.826 110.626 108.800 -0.001 0.000 2.522 684 G HA2 0.628 4.588 3.960 0.000 0.000 0.318 684 G HA3 0.628 4.588 3.960 0.000 0.000 0.318 684 G C -0.366 174.534 174.900 -0.001 0.000 1.192 684 G CA -0.195 44.905 45.100 -0.001 0.000 0.988 684 G HN 1.293 nan 8.290 nan 0.000 0.480 685 L N 0.537 121.759 121.223 -0.002 0.000 3.298 685 L HA 0.394 4.734 4.340 0.000 0.000 0.296 685 L C 1.578 178.447 176.870 -0.002 0.000 1.237 685 L CA -0.295 54.544 54.840 -0.002 0.000 1.038 685 L CB 0.280 42.337 42.059 -0.002 0.000 1.423 685 L HN 0.580 nan 8.230 nan 0.000 0.605 686 E N 1.705 121.904 120.200 -0.002 0.000 2.339 686 E HA -0.243 4.107 4.350 0.000 0.000 0.201 686 E C 1.874 178.472 176.600 -0.003 0.000 1.015 686 E CA 1.323 57.722 56.400 -0.002 0.000 0.841 686 E CB -0.157 29.541 29.700 -0.002 0.000 0.754 686 E HN 0.626 nan 8.360 nan 0.000 0.508 687 A N 2.602 125.420 122.820 -0.003 0.000 1.842 687 A HA -0.193 4.127 4.320 0.000 0.000 0.217 687 A C 2.330 179.911 177.584 -0.005 0.000 1.206 687 A CA 1.790 53.825 52.037 -0.004 0.000 0.630 687 A CB -0.702 18.296 19.000 -0.004 0.000 0.839 687 A HN 0.328 nan 8.150 nan 0.000 0.447 688 I N 0.613 121.180 120.570 -0.005 0.000 2.264 688 I HA -0.240 3.930 4.170 0.000 0.000 0.248 688 I C 2.585 178.698 176.117 -0.007 0.000 1.111 688 I CA 1.978 63.274 61.300 -0.007 0.000 1.382 688 I CB -0.954 37.043 38.000 -0.006 0.000 1.060 688 I HN 0.661 nan 8.210 nan 0.000 0.418 689 I N -0.435 120.132 120.570 -0.005 0.000 2.546 689 I HA -0.180 3.990 4.170 0.000 0.000 0.255 689 I C 2.630 178.743 176.117 -0.006 0.000 1.163 689 I CA 1.206 62.503 61.300 -0.005 0.000 1.457 689 I CB -0.384 37.614 38.000 -0.003 0.000 1.092 689 I HN 0.079 nan 8.210 nan 0.000 0.434 690 R N 1.713 122.209 120.500 -0.006 0.000 2.236 690 R HA -0.065 4.275 4.340 0.000 0.000 0.208 690 R C 2.240 178.535 176.300 -0.008 0.000 1.036 690 R CA 0.690 56.787 56.100 -0.006 0.000 1.001 690 R CB -0.002 30.295 30.300 -0.005 0.000 0.896 690 R HN 0.441 nan 8.270 nan 0.000 0.464 691 K N -0.492 119.902 120.400 -0.010 0.000 2.323 691 K HA 0.078 4.398 4.320 0.000 0.000 0.197 691 K C 1.258 177.847 176.600 -0.019 0.000 1.043 691 K CA 0.794 57.072 56.287 -0.014 0.000 0.997 691 K CB 0.300 32.791 32.500 -0.014 0.000 0.807 691 K HN 0.131 nan 8.250 nan 0.000 0.497 692 A N 0.927 123.737 122.820 -0.017 0.000 2.218 692 A HA 0.059 4.379 4.320 0.000 0.000 0.209 692 A C 1.639 179.213 177.584 -0.017 0.000 1.168 692 A CA 0.178 52.203 52.037 -0.020 0.000 0.804 692 A CB -0.077 18.914 19.000 -0.015 0.000 0.834 692 A HN 0.251 nan 8.150 nan 0.000 0.482 693 L N -0.299 120.916 121.223 -0.013 0.000 2.240 693 L HA 0.211 4.551 4.340 0.000 0.000 0.211 693 L C 0.776 177.640 176.870 -0.010 0.000 1.106 693 L CA 1.295 56.130 54.840 -0.009 0.000 0.793 693 L CB -0.290 41.766 42.059 -0.006 0.000 0.927 693 L HN 0.486 nan 8.230 nan 0.000 0.446 694 M N -1.942 117.649 119.600 -0.016 0.000 2.124 694 M HA 0.627 5.107 4.480 0.000 0.000 0.280 694 M C 0.263 176.544 176.300 -0.032 0.000 0.954 694 M CA -0.062 55.228 55.300 -0.017 0.000 0.958 694 M CB 1.569 34.162 32.600 -0.010 0.000 1.611 694 M HN -0.003 nan 8.290 nan 0.000 0.449 695 G N 0.868 109.639 108.800 -0.048 0.000 3.268 695 G HA2 0.160 4.120 3.960 0.000 0.000 0.220 695 G HA3 0.160 4.120 3.960 0.000 0.000 0.220 695 G C -0.323 174.479 174.900 -0.163 0.000 0.942 695 G CA 0.065 45.112 45.100 -0.088 0.000 0.918 695 G HN 0.933 nan 8.290 nan 0.000 0.658 696 K N -0.171 120.151 120.400 -0.131 0.000 2.316 696 K HA 1.045 5.365 4.320 0.000 0.000 0.234 696 K C -0.683 175.866 176.600 -0.086 0.000 1.054 696 K CA -0.380 55.799 56.287 -0.180 0.000 0.879 696 K CB 1.475 33.934 32.500 -0.068 0.000 1.252 696 K HN 1.641 nan 8.250 nan 0.000 0.471 697 Y N -1.196 119.110 120.300 0.010 0.000 2.337 697 Y HA 0.636 5.186 4.550 0.000 0.000 0.318 697 Y C -1.193 174.717 175.900 0.016 0.000 1.258 697 Y CA -1.782 56.324 58.100 0.010 0.000 1.132 697 Y CB 0.279 38.743 38.460 0.007 0.000 1.307 697 Y HN 0.913 nan 8.280 nan 0.000 0.428 698 D N 1.458 121.999 120.400 0.235 0.000 2.692 698 D HA 0.500 5.141 4.640 0.000 0.000 0.199 698 D C -1.501 174.866 176.300 0.111 0.000 0.840 698 D CA 1.027 55.123 54.000 0.161 0.000 1.011 698 D CB 0.252 41.159 40.800 0.177 0.000 4.543 698 D HN 1.473 nan 8.370 nan 0.000 0.494 699 Q N 1.272 121.131 119.800 0.099 0.000 2.599 699 Q HA 0.496 4.836 4.340 0.000 0.000 0.248 699 Q C -1.704 174.363 176.000 0.111 0.000 0.964 699 Q CA -0.518 55.340 55.803 0.090 0.000 1.011 699 Q CB -0.128 28.624 28.738 0.023 0.000 1.592 699 Q HN 0.837 nan 8.270 nan 0.000 0.443 700 W N 0.000 121.309 121.300 0.015 0.000 2.388 700 W HA 0.000 4.660 4.660 0.000 0.000 0.303 700 W CA 0.000 57.351 57.345 0.010 0.000 1.226 700 W CB 0.000 29.465 29.460 0.009 0.000 1.126 700 W HN 0.000 nan 8.180 nan 0.000 0.535