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 1i7w_1_B DATA FIRST_RESID 661 DATA SEQUENCE LKAADSDPTA PPYDSLLVFD YEGXGXEAAS LXSLXXXXXX XXXXXDYLNE DATA SEQUENCE WGNRFKKLAD MY 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 661 L HA 0.000 nan 4.340 nan 0.000 0.249 661 L C 0.000 176.870 176.870 -0.001 0.000 1.165 661 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 661 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 662 K N 0.540 120.939 120.400 -0.000 0.000 2.097 662 K HA 0.349 4.669 4.320 0.000 0.000 0.205 662 K C 1.849 178.449 176.600 0.001 0.000 1.050 662 K CA 1.845 58.132 56.287 -0.000 0.000 0.938 662 K CB -1.265 31.235 32.500 0.000 0.000 0.718 662 K HN 0.591 nan 8.250 nan 0.000 0.442 663 A N 1.028 123.849 122.820 0.002 0.000 1.898 663 A HA 0.297 4.617 4.320 0.000 0.000 0.216 663 A C 2.791 180.377 177.584 0.003 0.000 1.181 663 A CA 1.887 53.926 52.037 0.003 0.000 0.620 663 A CB -0.778 18.224 19.000 0.004 0.000 0.819 663 A HN 0.832 nan 8.150 nan 0.000 0.442 664 A N 0.281 123.103 122.820 0.002 0.000 1.877 664 A HA -0.199 4.121 4.320 0.000 0.000 0.216 664 A C 1.716 179.299 177.584 -0.003 0.000 1.186 664 A CA 1.822 53.859 52.037 0.000 0.000 0.620 664 A CB -0.585 18.415 19.000 -0.001 0.000 0.822 664 A HN 0.479 nan 8.150 nan 0.000 0.443 665 D N -0.664 119.734 120.400 -0.004 0.000 2.264 665 D HA -0.069 4.571 4.640 0.000 0.000 0.208 665 D C 2.078 178.375 176.300 -0.005 0.000 0.966 665 D CA 1.345 55.341 54.000 -0.007 0.000 0.864 665 D CB -0.082 40.714 40.800 -0.006 0.000 0.933 665 D HN 0.460 nan 8.370 nan 0.000 0.499 666 S N 0.294 115.994 115.700 -0.001 0.000 2.406 666 S HA -0.129 4.341 4.470 0.000 0.000 0.224 666 S C 0.720 175.324 174.600 0.006 0.000 1.030 666 S CA -0.072 58.129 58.200 0.003 0.000 0.958 666 S CB -0.150 63.052 63.200 0.004 0.000 0.811 666 S HN 0.056 nan 8.310 nan 0.000 0.489 667 D N 2.713 123.117 120.400 0.008 0.000 4.265 667 D HA -0.071 4.569 4.640 0.000 0.000 0.234 667 D C -1.851 174.461 176.300 0.021 0.000 1.386 667 D CA -0.328 53.681 54.000 0.015 0.000 0.885 667 D CB 0.687 41.496 40.800 0.014 0.000 1.239 667 D HN 0.264 nan 8.370 nan 0.000 0.681 668 P HA -0.047 nan 4.420 nan 0.000 0.233 668 P C 1.204 178.553 177.300 0.081 0.000 1.167 668 P CA 0.766 63.892 63.100 0.043 0.000 0.770 668 P CB 0.159 31.881 31.700 0.037 0.000 0.837 669 T N -3.865 110.741 114.554 0.086 0.000 3.148 669 T HA 0.326 4.676 4.350 0.000 0.000 0.253 669 T C 0.821 175.652 174.700 0.219 0.000 1.134 669 T CA -0.145 62.039 62.100 0.140 0.000 1.051 669 T CB -0.468 68.453 68.868 0.088 0.000 0.959 669 T HN -0.034 nan 8.240 nan 0.000 0.525 670 A N 2.089 124.973 122.820 0.107 0.000 2.282 670 A HA 0.754 5.074 4.320 0.000 0.000 0.319 670 A C -2.472 174.969 177.584 -0.238 0.000 1.121 670 A CA -2.031 50.011 52.037 0.008 0.000 0.836 670 A CB 0.341 19.327 19.000 -0.024 0.000 1.146 670 A HN 0.258 nan 8.150 nan 0.000 0.494 671 P HA 0.247 nan 4.420 nan 0.000 0.271 671 P C -2.189 174.875 177.300 -0.392 0.000 1.244 671 P CA -0.568 62.008 63.100 -0.873 0.000 0.793 671 P CB -0.228 31.075 31.700 -0.661 0.000 0.984 672 P HA 0.193 nan 4.420 nan 0.000 0.276 672 P C -1.305 175.786 177.300 -0.348 0.000 1.244 672 P CA 0.083 62.975 63.100 -0.347 0.000 0.801 672 P CB 0.441 32.054 31.700 -0.144 0.000 1.006 673 Y N -0.843 119.458 120.300 0.001 0.000 2.528 673 Y HA 0.302 4.852 4.550 0.000 0.000 0.335 673 Y C 0.818 176.719 175.900 0.003 0.000 1.093 673 Y CA -0.803 57.298 58.100 0.002 0.000 1.134 673 Y CB 0.522 38.982 38.460 0.001 0.000 1.253 673 Y HN 0.250 nan 8.280 nan 0.000 0.478 674 D N 0.429 120.940 120.400 0.186 0.000 2.344 674 D HA 0.418 5.058 4.640 0.000 0.000 0.244 674 D C -0.393 175.959 176.300 0.088 0.000 1.134 674 D CA 0.106 54.166 54.000 0.100 0.000 0.930 674 D CB 1.030 41.875 40.800 0.074 0.000 1.175 674 D HN 0.537 nan 8.370 nan 0.000 0.437 675 S N -0.164 115.571 115.700 0.059 0.000 2.588 675 S HA 0.690 5.160 4.470 0.000 0.000 0.275 675 S C -0.832 173.784 174.600 0.027 0.000 1.130 675 S CA -0.997 57.227 58.200 0.040 0.000 0.855 675 S CB 0.974 64.196 63.200 0.038 0.000 1.116 675 S HN 0.290 nan 8.310 nan 0.000 0.472 676 L N 1.060 122.290 121.223 0.010 0.000 2.352 676 L HA 0.630 4.970 4.340 0.000 0.000 0.269 676 L C -0.810 176.035 176.870 -0.041 0.000 1.034 676 L CA -1.018 53.825 54.840 0.005 0.000 0.806 676 L CB 1.138 43.200 42.059 0.004 0.000 1.244 676 L HN 0.560 nan 8.230 nan 0.000 0.447 677 L N 2.103 123.281 121.223 -0.074 0.000 2.341 677 L HA 0.452 4.792 4.340 0.000 0.000 0.278 677 L C -0.406 176.213 176.870 -0.418 0.000 1.005 677 L CA -0.749 53.925 54.840 -0.275 0.000 0.818 677 L CB 2.158 44.023 42.059 -0.324 0.000 1.259 677 L HN 0.262 nan 8.230 nan 0.000 0.418 678 V N 4.445 124.104 119.914 -0.424 0.000 2.353 678 V HA 0.364 4.484 4.120 0.000 0.000 0.264 678 V C -0.563 175.294 176.094 -0.395 0.000 1.049 678 V CA 0.047 62.171 62.300 -0.293 0.000 0.896 678 V CB 0.006 31.740 31.823 -0.148 0.000 1.025 678 V HN 0.436 nan 8.190 nan 0.000 0.475 679 F N 5.656 125.624 119.950 0.029 0.000 2.425 679 F HA 0.633 5.160 4.527 0.000 0.000 0.331 679 F C 0.475 176.307 175.800 0.054 0.000 1.085 679 F CA -0.639 57.388 58.000 0.044 0.000 1.028 679 F CB 1.920 40.945 39.000 0.043 0.000 1.177 679 F HN 0.629 nan 8.300 nan 0.000 0.487 680 D N 1.539 122.096 120.400 0.261 0.000 3.449 680 D HA -0.005 4.635 4.640 0.000 0.000 0.262 680 D C -1.550 174.856 176.300 0.177 0.000 1.343 680 D CA -0.318 53.784 54.000 0.170 0.000 0.787 680 D CB -0.803 40.051 40.800 0.090 0.000 1.412 680 D HN 0.429 nan 8.370 nan 0.000 0.652 681 Y N 1.272 121.627 120.300 0.093 0.000 2.452 681 Y HA 0.290 4.840 4.550 0.000 0.000 0.348 681 Y C 1.226 177.148 175.900 0.038 0.000 0.985 681 Y CA -0.082 58.055 58.100 0.061 0.000 1.214 681 Y CB 1.415 39.908 38.460 0.055 0.000 1.136 681 Y HN 0.225 nan 8.280 nan 0.000 0.523 682 E N 4.414 124.354 120.200 -0.434 0.000 2.447 682 E HA 0.307 4.657 4.350 0.000 0.000 0.195 682 E C 0.793 177.066 176.600 -0.546 0.000 1.028 682 E CA 0.665 56.851 56.400 -0.357 0.000 0.876 682 E CB 0.005 29.591 29.700 -0.190 0.000 0.885 682 E HN 1.053 nan 8.360 nan 0.000 0.500 688 A N 3.196 126.017 122.820 0.003 0.000 2.915 688 A HA 0.534 4.854 4.320 0.000 0.000 0.292 688 A C 0.724 178.311 177.584 0.004 0.000 1.632 688 A CA 0.590 52.629 52.037 0.004 0.000 1.337 688 A CB -0.191 18.811 19.000 0.003 0.000 1.111 688 A HN 0.547 nan 8.150 nan 0.000 0.569 689 A N 1.136 123.958 122.820 0.004 0.000 2.307 689 A HA 0.316 4.636 4.320 0.000 0.000 0.218 689 A C 1.373 178.960 177.584 0.004 0.000 1.228 689 A CA 0.766 52.805 52.037 0.004 0.000 0.857 689 A CB 0.063 19.065 19.000 0.004 0.000 0.897 689 A HN 0.569 nan 8.150 nan 0.000 0.495 690 S N -0.281 115.421 115.700 0.004 0.000 2.629 690 S HA 0.333 4.803 4.470 0.000 0.000 0.236 690 S C 0.588 175.191 174.600 0.004 0.000 1.010 690 S CA -0.452 57.751 58.200 0.004 0.000 0.981 690 S CB -0.120 63.082 63.200 0.004 0.000 0.919 690 S HN 0.478 nan 8.310 nan 0.000 0.514 707 Y N -0.445 119.687 120.300 -0.279 0.000 2.482 707 Y HA 0.516 5.066 4.550 0.000 0.000 0.270 707 Y C 1.659 177.182 175.900 -0.628 0.000 1.152 707 Y CA -0.186 57.694 58.100 -0.368 0.000 1.292 707 Y CB -0.294 37.934 38.460 -0.386 0.000 1.070 707 Y HN 0.193 nan 8.280 nan 0.000 0.528 708 L N 0.985 121.588 121.223 -1.033 0.000 2.633 708 L HA -0.071 4.269 4.340 0.000 0.000 0.235 708 L C 1.190 177.918 176.870 -0.237 0.000 1.163 708 L CA 0.465 54.833 54.840 -0.786 0.000 0.859 708 L CB -0.522 41.169 42.059 -0.615 0.000 0.973 708 L HN 0.400 nan 8.230 nan 0.000 0.451 709 N N 0.308 118.909 118.700 -0.166 0.000 2.278 709 N HA -0.085 4.655 4.740 0.000 0.000 0.181 709 N C 1.521 177.078 175.510 0.078 0.000 1.023 709 N CA 0.849 53.889 53.050 -0.017 0.000 0.862 709 N CB 0.080 38.552 38.487 -0.024 0.000 1.003 709 N HN 0.428 nan 8.380 nan 0.000 0.431 710 E N -0.161 120.106 120.200 0.111 0.000 2.268 710 E HA -0.099 4.251 4.350 0.000 0.000 0.195 710 E C -0.044 176.754 176.600 0.330 0.000 0.995 710 E CA 0.395 56.916 56.400 0.201 0.000 0.836 710 E CB 0.049 29.886 29.700 0.227 0.000 0.763 710 E HN 0.262 nan 8.360 nan 0.000 0.491 711 W N 1.445 122.747 121.300 0.003 0.000 2.093 711 W HA 0.262 4.922 4.660 0.000 0.000 0.352 711 W C 1.373 177.924 176.519 0.053 0.000 1.294 711 W CA -0.580 56.754 57.345 -0.019 0.000 1.290 711 W CB -0.349 29.038 29.460 -0.122 0.000 1.149 711 W HN -0.094 nan 8.180 nan 0.000 0.606 712 G N 1.375 110.338 108.800 0.272 0.000 2.661 712 G HA2 -0.117 3.843 3.960 0.000 0.000 0.272 712 G HA3 -0.117 3.843 3.960 0.000 0.000 0.272 712 G C 0.940 175.990 174.900 0.250 0.000 1.296 712 G CA -0.071 45.162 45.100 0.221 0.000 0.998 712 G HN 0.631 nan 8.290 nan 0.000 0.553 713 N N -0.640 118.158 118.700 0.163 0.000 2.512 713 N HA -0.076 4.664 4.740 0.000 0.000 0.183 713 N C 1.637 177.214 175.510 0.113 0.000 1.073 713 N CA 0.270 53.393 53.050 0.121 0.000 0.911 713 N CB -0.023 38.508 38.487 0.073 0.000 0.964 713 N HN 0.321 nan 8.380 nan 0.000 0.447 714 R N 0.214 120.804 120.500 0.149 0.000 2.115 714 R HA 0.040 4.380 4.340 0.000 0.000 0.226 714 R C 0.497 176.728 176.300 -0.115 0.000 1.100 714 R CA 0.646 56.749 56.100 0.005 0.000 0.980 714 R CB -0.572 29.724 30.300 -0.006 0.000 0.875 714 R HN 0.287 nan 8.270 nan 0.000 0.445 715 F N 0.519 120.547 119.950 0.130 0.000 2.750 715 F HA 0.296 4.823 4.527 0.000 0.000 0.297 715 F C 1.822 177.665 175.800 0.072 0.000 1.138 715 F CA -0.321 57.765 58.000 0.144 0.000 1.346 715 F CB 0.158 39.361 39.000 0.338 0.000 0.965 715 F HN -0.114 nan 8.300 nan 0.000 0.514 716 K N 1.047 121.549 120.400 0.170 0.000 2.137 716 K HA -0.111 4.209 4.320 0.000 0.000 0.202 716 K C 2.279 178.918 176.600 0.065 0.000 1.052 716 K CA 0.913 57.263 56.287 0.105 0.000 0.961 716 K CB 0.131 32.680 32.500 0.082 0.000 0.741 716 K HN 0.180 nan 8.250 nan 0.000 0.452 717 K N 0.928 121.354 120.400 0.044 0.000 2.063 717 K HA -0.140 4.180 4.320 0.000 0.000 0.208 717 K C 2.038 178.675 176.600 0.062 0.000 1.048 717 K CA 1.362 57.670 56.287 0.035 0.000 0.928 717 K CB -0.088 32.418 32.500 0.011 0.000 0.713 717 K HN 0.145 nan 8.250 nan 0.000 0.442 718 L N 0.316 121.575 121.223 0.060 0.000 2.046 718 L HA -0.146 4.194 4.340 0.000 0.000 0.208 718 L C 2.619 179.545 176.870 0.093 0.000 1.077 718 L CA 1.231 56.115 54.840 0.074 0.000 0.747 718 L CB -0.577 41.473 42.059 -0.016 0.000 0.896 718 L HN 0.281 nan 8.230 nan 0.000 0.432 719 A N -0.482 122.353 122.820 0.025 0.000 2.019 719 A HA -0.201 4.119 4.320 0.000 0.000 0.219 719 A C 1.894 179.502 177.584 0.041 0.000 1.164 719 A CA 1.707 53.737 52.037 -0.012 0.000 0.644 719 A CB -0.383 18.595 19.000 -0.037 0.000 0.805 719 A HN 0.369 nan 8.150 nan 0.000 0.449 720 D N 0.188 120.621 120.400 0.056 0.000 2.103 720 D HA -0.117 4.523 4.640 0.000 0.000 0.199 720 D C 2.105 178.429 176.300 0.040 0.000 0.978 720 D CA 1.817 55.840 54.000 0.039 0.000 0.829 720 D CB -0.392 40.426 40.800 0.031 0.000 0.981 720 D HN 0.720 nan 8.370 nan 0.000 0.464 721 M N -1.650 117.997 119.600 0.077 0.000 2.659 721 M HA 0.098 4.578 4.480 0.000 0.000 0.243 721 M C -0.140 176.089 176.300 -0.118 0.000 1.111 721 M CA 0.653 55.955 55.300 0.002 0.000 1.070 721 M CB 0.011 32.627 32.600 0.025 0.000 1.525 721 M HN -0.202 nan 8.290 nan 0.000 0.517 722 Y N 0.000 120.265 120.300 -0.058 0.000 0.000 722 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 722 Y CA 0.000 58.055 58.100 -0.075 0.000 0.000 722 Y CB 0.000 38.394 38.460 -0.109 0.000 0.000 722 Y HN 0.000 nan 8.280 nan 0.000 0.000