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 2kwu_1_A DATA FIRST_RESID 675 DATA SEQUENCE AEEKLPFPPD IDPQVFYELP EEVQKELMAE WERAGA 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 675 A HA 0.000 4.420 4.320 0.167 0.000 0.244 675 A C 0.000 177.652 177.584 0.113 0.000 1.274 675 A CA 0.000 52.112 52.037 0.125 0.000 0.836 675 A CB 0.000 19.061 19.000 0.101 0.000 0.831 676 E N 1.739 121.997 120.200 0.097 0.000 2.322 676 E HA -0.094 4.299 4.350 0.071 0.000 0.195 676 E C -0.852 175.809 176.600 0.102 0.000 1.198 676 E CA -1.428 55.021 56.400 0.081 0.000 1.132 676 E CB -1.319 28.418 29.700 0.061 0.000 1.213 676 E HN 0.417 8.832 8.360 0.091 0.000 0.450 677 E N -2.759 117.530 120.200 0.148 0.000 2.539 677 E HA -0.469 4.073 4.350 0.321 0.000 0.253 677 E C -0.239 176.478 176.600 0.194 0.000 1.145 677 E CA 0.964 57.492 56.400 0.214 0.000 0.738 677 E CB -0.881 28.908 29.700 0.149 0.000 1.308 677 E HN -0.346 7.967 8.360 0.156 0.140 0.409 678 K N -2.483 118.005 120.400 0.145 0.000 2.283 678 K HA -0.216 4.145 4.320 0.068 0.000 0.202 678 K C -0.016 176.620 176.600 0.061 0.000 1.048 678 K CA 1.160 57.501 56.287 0.089 0.000 0.948 678 K CB 0.248 32.794 32.500 0.077 0.000 0.742 678 K HN -0.137 8.174 8.250 0.147 0.027 0.458 679 L N -2.220 119.059 121.223 0.093 0.000 2.456 679 L HA -0.047 4.279 4.340 -0.023 0.000 0.266 679 L C 0.270 176.972 176.870 -0.281 0.000 1.258 679 L CA -0.805 54.004 54.840 -0.051 0.000 0.823 679 L CB -1.029 41.045 42.059 0.024 0.000 1.100 679 L HN -0.657 7.649 8.230 0.188 0.038 0.531 680 P HA -0.123 4.061 4.420 -0.392 0.000 0.250 680 P C -1.317 175.659 177.300 -0.540 0.000 1.239 680 P CA 0.478 63.184 63.100 -0.655 0.000 0.756 680 P CB -0.576 30.517 31.700 -1.011 0.000 1.013 681 F N -0.335 119.469 119.950 -0.243 0.000 2.485 681 F HA -0.037 4.381 4.527 -0.181 0.000 0.327 681 F C 0.518 176.256 175.800 -0.104 0.000 1.203 681 F CA -1.964 55.946 58.000 -0.149 0.000 1.295 681 F CB -1.150 37.819 39.000 -0.052 0.000 1.191 681 F HN -0.925 6.969 8.300 -0.451 0.135 0.588 682 P HA 0.312 4.931 4.420 0.332 0.000 0.245 682 P C -1.960 175.399 177.300 0.098 0.000 1.203 682 P CA -0.069 63.135 63.100 0.173 0.000 0.792 682 P CB -0.696 31.046 31.700 0.070 0.000 0.997 683 P HA 0.108 4.525 4.420 -0.005 0.000 0.277 683 P C -0.172 177.080 177.300 -0.080 0.000 1.271 683 P CA -0.190 62.890 63.100 -0.033 0.000 0.795 683 P CB 0.606 32.272 31.700 -0.058 0.000 1.101 684 D N -4.202 116.160 120.400 -0.064 0.000 2.463 684 D HA -0.308 4.306 4.640 -0.043 0.000 0.165 684 D C -0.723 175.554 176.300 -0.039 0.000 1.471 684 D CA 2.567 56.523 54.000 -0.075 0.000 1.333 684 D CB -0.594 40.120 40.800 -0.143 0.000 1.227 684 D HN 0.457 8.803 8.370 -0.039 0.000 0.427 685 I N -6.660 113.903 120.570 -0.012 0.000 3.181 685 I HA 0.248 4.506 4.170 0.147 0.000 0.311 685 I C -2.769 173.522 176.117 0.290 0.000 1.287 685 I CA -1.270 60.105 61.300 0.124 0.000 0.958 685 I CB 3.533 41.578 38.000 0.075 0.000 1.294 685 I HN -0.449 7.615 8.210 -0.030 0.129 0.467 686 D N -1.184 119.460 120.400 0.406 0.000 2.947 686 D HA 0.384 5.223 4.640 0.331 0.000 0.224 686 D C -1.835 174.664 176.300 0.331 0.000 1.230 686 D CA -1.814 52.383 54.000 0.328 0.000 0.871 686 D CB 3.452 44.330 40.800 0.129 0.000 1.671 686 D HN -0.081 8.551 8.370 0.437 0.000 0.507 687 P HA 0.067 3.546 4.420 -1.568 0.000 0.258 687 P C -1.545 175.444 177.300 -0.517 0.000 1.559 687 P CA 0.536 63.196 63.100 -0.733 0.000 0.855 687 P CB -1.172 30.084 31.700 -0.741 0.000 1.594 688 Q N -5.340 114.340 119.800 -0.200 0.000 2.081 688 Q HA 0.118 4.430 4.340 -0.047 0.000 0.220 688 Q C -0.593 175.404 176.000 -0.005 0.000 0.775 688 Q CA 0.017 55.780 55.803 -0.066 0.000 0.983 688 Q CB 1.336 30.057 28.738 -0.028 0.000 1.188 688 Q HN 0.186 8.223 8.270 -0.083 0.183 0.458 689 V N -0.796 119.143 119.914 0.041 0.000 3.398 689 V HA 0.096 4.265 4.120 0.082 0.000 0.298 689 V C -0.692 175.530 176.094 0.213 0.000 1.496 689 V CA 0.634 63.005 62.300 0.119 0.000 1.044 689 V CB 1.772 33.678 31.823 0.139 0.000 0.880 689 V HN 0.034 8.146 8.190 0.041 0.103 0.443 690 F N -2.074 117.919 119.950 0.071 0.000 2.912 690 F HA 0.221 4.799 4.527 0.085 0.000 0.357 690 F C -0.867 175.032 175.800 0.165 0.000 1.003 690 F CA -0.262 57.789 58.000 0.085 0.000 1.132 690 F CB 0.972 40.021 39.000 0.081 0.000 1.055 690 F HN -0.753 7.499 8.300 -0.081 0.000 0.572 691 Y N -1.814 118.110 120.300 -0.628 0.000 2.578 691 Y HA -0.139 4.316 4.550 -0.374 -0.128 0.297 691 Y C 1.593 177.395 175.900 -0.163 0.000 1.176 691 Y CA -0.311 57.530 58.100 -0.432 0.000 1.315 691 Y CB -0.875 37.305 38.460 -0.465 0.000 1.031 691 Y HN -0.182 7.686 8.280 -0.687 0.000 0.524 692 E N -0.823 119.415 120.200 0.062 0.000 2.330 692 E HA -0.050 4.321 4.350 0.034 0.000 0.210 692 E C -1.166 175.468 176.600 0.056 0.000 1.256 692 E CA 0.269 56.700 56.400 0.051 0.000 1.346 692 E CB -2.350 27.381 29.700 0.053 0.000 1.308 692 E HN 0.261 8.562 8.360 0.053 0.091 0.441 693 L N -0.957 120.301 121.223 0.059 0.000 2.397 693 L HA 0.445 4.814 4.340 0.049 0.000 0.251 693 L C -2.436 174.452 176.870 0.029 0.000 1.064 693 L CA -3.545 51.330 54.840 0.058 0.000 0.859 693 L CB 1.965 44.086 42.059 0.102 0.000 1.468 693 L HN -0.564 7.585 8.230 0.054 0.113 0.411 694 P HA 0.181 4.595 4.420 -0.010 0.000 0.278 694 P C 0.512 177.818 177.300 0.011 0.000 1.238 694 P CA -0.786 62.317 63.100 0.005 0.000 0.794 694 P CB 1.232 32.934 31.700 0.005 0.000 0.955 695 E N 2.852 123.045 120.200 -0.011 0.000 2.147 695 E HA -0.537 3.808 4.350 -0.008 0.000 0.199 695 E C 1.825 178.429 176.600 0.007 0.000 1.005 695 E CA 4.080 60.474 56.400 -0.010 0.000 0.810 695 E CB -0.181 29.500 29.700 -0.031 0.000 0.736 695 E HN 0.613 8.958 8.360 -0.026 0.000 0.460 696 E N -3.038 117.163 120.200 0.002 0.000 2.339 696 E HA -0.245 4.101 4.350 -0.006 0.000 0.201 696 E C 0.805 177.406 176.600 0.003 0.000 1.015 696 E CA 2.248 58.648 56.400 -0.000 0.000 0.841 696 E CB -0.385 29.315 29.700 -0.000 0.000 0.754 696 E HN 0.145 8.484 8.360 -0.002 0.021 0.508 697 V N -4.345 115.581 119.914 0.019 0.000 3.408 697 V HA 0.203 4.318 4.120 -0.009 0.000 0.263 697 V C 0.627 176.746 176.094 0.042 0.000 1.503 697 V CA 0.680 62.991 62.300 0.018 0.000 1.046 697 V CB 1.429 33.270 31.823 0.030 0.000 0.851 697 V HN -0.406 7.736 8.190 0.033 0.067 0.435 698 Q N 1.711 121.579 119.800 0.114 0.000 2.123 698 Q HA -0.295 4.283 4.340 0.397 0.000 0.199 698 Q C 2.110 178.173 176.000 0.106 0.000 0.966 698 Q CA 3.832 59.789 55.803 0.257 0.000 0.845 698 Q CB 0.145 29.082 28.738 0.331 0.000 0.907 698 Q HN -0.580 7.664 8.270 0.093 0.081 0.439 699 K N -0.992 119.429 120.400 0.035 0.000 2.217 699 K HA -0.248 4.078 4.320 0.010 0.000 0.202 699 K C 2.191 178.742 176.600 -0.082 0.000 1.051 699 K CA 2.913 59.193 56.287 -0.012 0.000 0.952 699 K CB -0.394 32.102 32.500 -0.007 0.000 0.736 699 K HN 0.486 8.627 8.250 0.037 0.131 0.453 700 E N -1.364 118.779 120.200 -0.094 0.000 2.158 700 E HA -0.202 4.087 4.350 -0.101 0.000 0.191 700 E C 2.034 178.484 176.600 -0.249 0.000 0.982 700 E CA 2.062 58.387 56.400 -0.125 0.000 0.823 700 E CB -0.119 29.532 29.700 -0.082 0.000 0.766 700 E HN -0.180 8.023 8.360 -0.060 0.120 0.468 701 L N 0.274 121.271 121.223 -0.376 0.000 2.056 701 L HA -0.239 3.653 4.340 -0.746 0.000 0.207 701 L C 1.929 178.083 176.870 -1.193 0.000 1.078 701 L CA 3.162 57.493 54.840 -0.847 0.000 0.749 701 L CB 0.231 41.714 42.059 -0.960 0.000 0.901 701 L HN -0.616 7.368 8.230 -0.252 0.095 0.433 702 M N -4.251 114.952 119.600 -0.661 0.000 2.549 702 M HA -0.255 3.937 4.480 -0.480 0.000 0.260 702 M C 0.671 176.859 176.300 -0.187 0.000 1.076 702 M CA 1.044 56.120 55.300 -0.373 0.000 1.090 702 M CB -0.574 31.984 32.600 -0.070 0.000 1.418 702 M HN -0.140 7.722 8.290 -0.403 0.186 0.486 703 A N -3.518 119.185 122.820 -0.195 0.000 2.229 703 A HA 0.186 4.483 4.320 -0.039 0.000 0.211 703 A C 0.956 178.497 177.584 -0.071 0.000 1.193 703 A CA 1.063 53.047 52.037 -0.087 0.000 0.879 703 A CB 0.761 19.721 19.000 -0.067 0.000 0.911 703 A HN -0.744 7.062 8.150 -0.263 0.186 0.492 704 E N -0.136 119.975 120.200 -0.148 0.000 2.299 704 E HA -0.122 4.216 4.350 -0.019 0.000 0.193 704 E C 1.765 178.443 176.600 0.130 0.000 0.998 704 E CA 2.471 58.839 56.400 -0.053 0.000 0.851 704 E CB 0.271 29.894 29.700 -0.128 0.000 0.795 704 E HN -0.262 7.782 8.360 -0.315 0.128 0.492 705 W N -1.436 119.797 121.300 -0.111 0.000 2.640 705 W HA -0.007 4.569 4.660 -0.140 0.000 0.268 705 W C 1.582 178.046 176.519 -0.091 0.000 1.263 705 W CA 1.106 58.370 57.345 -0.134 0.000 1.344 705 W CB -0.299 29.040 29.460 -0.202 0.000 1.093 705 W HN -0.499 7.617 8.180 -0.039 0.041 0.603 706 E N -1.614 118.679 120.200 0.154 0.000 2.077 706 E HA -0.296 4.104 4.350 0.083 0.000 0.193 706 E C 2.464 179.097 176.600 0.054 0.000 0.989 706 E CA 3.299 59.748 56.400 0.082 0.000 0.800 706 E CB -0.706 29.025 29.700 0.052 0.000 0.746 706 E HN 0.168 8.513 8.360 0.125 0.090 0.452 707 R N -3.365 117.164 120.500 0.049 0.000 2.240 707 R HA -0.018 4.336 4.340 0.023 0.000 0.203 707 R C 1.286 177.605 176.300 0.032 0.000 1.011 707 R CA 1.517 57.636 56.100 0.031 0.000 1.007 707 R CB -0.389 29.924 30.300 0.021 0.000 0.911 707 R HN -0.538 7.763 8.270 0.051 0.000 0.468 708 A N -1.740 121.112 122.820 0.053 0.000 2.070 708 A HA -0.127 4.207 4.320 0.022 0.000 0.220 708 A C 0.312 177.893 177.584 -0.006 0.000 1.159 708 A CA 1.392 53.446 52.037 0.028 0.000 0.656 708 A CB -0.058 18.964 19.000 0.037 0.000 0.800 708 A HN -0.386 7.659 8.150 0.090 0.159 0.453 709 G N -4.814 103.986 108.800 0.000 0.000 2.672 709 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.197 709 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.197 709 G C -0.434 174.460 174.900 -0.010 0.000 0.995 709 G CA -0.454 44.639 45.100 -0.012 0.000 0.754 709 G HN -0.568 7.693 8.290 0.019 0.041 0.505 710 A N 0.000 122.817 122.820 -0.005 0.000 2.254 710 A HA 0.000 4.309 4.320 -0.019 0.000 0.244 710 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 710 A CB 0.000 19.005 19.000 0.008 0.000 0.831 710 A HN 0.000 8.153 8.150 0.006 0.000 0.486