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 2rn0_1_A DATA FIRST_RESID 685 DATA SEQUENCE PESPKGPDIL VVLLSVMGAI LLIGLAALLI WKLLITIHDR KEF 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 685 P HA 0.000 4.420 4.420 0.000 0.000 0.216 685 P C 0.000 177.300 177.300 0.000 0.000 1.155 685 P CA 0.000 63.100 63.100 0.000 0.000 0.800 685 P CB 0.000 31.700 31.700 0.000 0.000 0.726 686 E N 0.103 120.303 120.200 0.000 0.000 2.152 686 E HA 0.015 4.365 4.350 0.000 0.000 0.192 686 E C -0.531 176.069 176.600 0.001 0.000 0.983 686 E CA 1.827 58.227 56.400 0.000 0.000 0.818 686 E CB -0.071 29.630 29.700 0.000 0.000 0.758 686 E HN -0.003 8.357 8.360 0.000 0.000 0.467 687 S N -0.681 115.019 115.700 0.001 0.000 2.440 687 S HA 0.298 4.768 4.470 0.001 0.000 0.142 687 S C -2.279 172.322 174.600 0.001 0.000 1.578 687 S CA -2.122 56.079 58.200 0.001 0.000 1.260 687 S CB 0.502 63.702 63.200 0.001 0.000 1.407 687 S HN -0.359 7.984 8.310 0.001 -0.032 0.392 688 P HA 0.185 4.606 4.420 0.001 0.000 0.258 688 P C -0.637 176.663 177.300 0.001 0.000 1.403 688 P CA 0.075 63.176 63.100 0.001 0.000 0.826 688 P CB 0.261 31.961 31.700 0.001 0.000 1.414 689 K N -2.131 118.270 120.400 0.001 0.000 2.074 689 K HA -0.348 3.972 4.320 0.001 0.000 0.209 689 K C 1.330 177.930 176.600 0.001 0.000 1.048 689 K CA 1.807 58.095 56.287 0.001 0.000 0.926 689 K CB -0.355 32.145 32.500 0.001 0.000 0.713 689 K HN -0.283 7.809 8.250 0.001 0.158 0.444 690 G N -0.830 107.971 108.800 0.001 0.000 2.985 690 G HA2 -0.328 3.632 3.960 0.001 0.000 0.362 690 G HA3 -0.328 3.632 3.960 0.001 0.000 0.362 690 G C -2.302 172.598 174.900 0.001 0.000 1.381 690 G CA 0.960 46.061 45.100 0.001 0.000 1.360 690 G HN -0.380 7.914 8.290 0.001 -0.004 0.810 691 P HA 0.272 4.693 4.420 0.001 0.000 0.305 691 P C -1.973 175.328 177.300 0.001 0.000 1.387 691 P CA -1.281 61.820 63.100 0.001 0.000 0.903 691 P CB 1.165 32.866 31.700 0.001 0.000 0.979 692 D N 3.600 124.001 120.400 0.001 0.000 2.533 692 D HA -0.174 4.467 4.640 0.001 0.000 0.236 692 D C 1.811 178.111 176.300 0.001 0.000 1.137 692 D CA 0.362 54.362 54.000 0.001 0.000 0.867 692 D CB 0.534 41.334 40.800 0.001 0.000 1.170 692 D HN 0.096 8.467 8.370 0.001 0.000 0.474 693 I N 1.671 122.242 120.570 0.001 0.000 2.479 693 I HA -0.490 3.681 4.170 0.001 0.000 0.258 693 I C 1.703 177.821 176.117 0.002 0.000 1.165 693 I CA 2.951 64.251 61.300 0.001 0.000 1.422 693 I CB -0.083 37.918 38.000 0.001 0.000 1.087 693 I HN 0.320 8.531 8.210 0.001 0.000 0.441 694 L N -1.869 119.355 121.223 0.002 0.000 2.046 694 L HA -0.339 4.002 4.340 0.002 0.000 0.208 694 L C 1.954 178.825 176.870 0.002 0.000 1.077 694 L CA 3.201 58.042 54.840 0.002 0.000 0.747 694 L CB -0.865 41.195 42.059 0.002 0.000 0.896 694 L HN -0.334 7.842 8.230 0.002 0.055 0.432 695 V N -0.634 119.282 119.914 0.002 0.000 2.343 695 V HA -0.458 3.663 4.120 0.002 0.000 0.247 695 V C 2.062 178.158 176.094 0.002 0.000 1.051 695 V CA 4.295 66.596 62.300 0.002 0.000 1.036 695 V CB -0.858 30.966 31.823 0.002 0.000 0.654 695 V HN 0.305 8.373 8.190 0.002 0.123 0.451 696 V N 0.158 120.073 119.914 0.002 0.000 2.295 696 V HA -0.476 3.645 4.120 0.002 0.000 0.246 696 V C 1.876 177.971 176.094 0.002 0.000 1.049 696 V CA 4.684 66.985 62.300 0.002 0.000 1.024 696 V CB -0.411 31.413 31.823 0.002 0.000 0.648 696 V HN -0.732 7.459 8.190 0.002 0.000 0.447 697 L N -1.598 119.627 121.223 0.002 0.000 2.046 697 L HA -0.418 3.923 4.340 0.002 0.000 0.208 697 L C 2.225 179.097 176.870 0.003 0.000 1.077 697 L CA 3.263 58.105 54.840 0.002 0.000 0.747 697 L CB -0.547 41.514 42.059 0.002 0.000 0.896 697 L HN -0.562 7.669 8.230 0.002 0.000 0.432 698 L N -1.519 119.706 121.223 0.003 0.000 2.083 698 L HA -0.388 3.955 4.340 0.004 0.000 0.209 698 L C 2.530 179.403 176.870 0.004 0.000 1.083 698 L CA 3.229 58.071 54.840 0.003 0.000 0.752 698 L CB -0.476 41.585 42.059 0.003 0.000 0.899 698 L HN 0.688 8.728 8.230 0.003 0.192 0.433 699 S N 0.222 115.924 115.700 0.003 0.000 2.371 699 S HA -0.278 4.194 4.470 0.004 0.000 0.224 699 S C 1.919 176.522 174.600 0.004 0.000 1.029 699 S CA 4.506 62.708 58.200 0.003 0.000 0.978 699 S CB -0.214 62.988 63.200 0.003 0.000 0.833 699 S HN 0.043 8.154 8.310 0.003 0.200 0.466 700 V N 2.880 122.796 119.914 0.003 0.000 2.295 700 V HA -0.599 3.523 4.120 0.003 0.000 0.246 700 V C 1.540 177.637 176.094 0.004 0.000 1.049 700 V CA 4.648 66.951 62.300 0.003 0.000 1.024 700 V CB -0.223 31.602 31.823 0.003 0.000 0.648 700 V HN 0.190 8.301 8.190 0.003 0.080 0.447 701 M N -1.349 118.254 119.600 0.005 0.000 2.117 701 M HA -0.398 4.085 4.480 0.006 0.000 0.262 701 M C 2.527 178.831 176.300 0.006 0.000 1.065 701 M CA 4.235 59.539 55.300 0.005 0.000 1.114 701 M CB -0.248 32.355 32.600 0.005 0.000 1.361 701 M HN 0.323 8.615 8.290 0.004 0.000 0.408 702 G N -2.104 106.699 108.800 0.006 0.000 2.402 702 G HA2 -0.342 3.622 3.960 0.007 0.000 0.216 702 G HA3 -0.342 3.621 3.960 0.006 0.000 0.216 702 G C 0.484 175.388 174.900 0.007 0.000 1.162 702 G CA 1.748 46.852 45.100 0.007 0.000 0.777 702 G HN -0.218 8.076 8.290 0.005 0.000 0.539 703 A N 2.325 125.149 122.820 0.006 0.000 1.883 703 A HA -0.279 4.045 4.320 0.007 0.000 0.217 703 A C 2.129 179.717 177.584 0.008 0.000 1.186 703 A CA 2.976 55.017 52.037 0.006 0.000 0.624 703 A CB -0.672 18.331 19.000 0.005 0.000 0.822 703 A HN 0.148 8.194 8.150 0.006 0.107 0.444 704 I N -1.723 118.851 120.570 0.007 0.000 2.226 704 I HA -0.506 3.668 4.170 0.007 0.000 0.245 704 I C 1.897 178.020 176.117 0.011 0.000 1.100 704 I CA 3.883 65.188 61.300 0.008 0.000 1.374 704 I CB -0.041 37.964 38.000 0.007 0.000 1.057 704 I HN -0.403 7.811 8.210 0.006 0.000 0.413 705 L N -0.474 120.756 121.223 0.012 0.000 2.046 705 L HA -0.344 4.006 4.340 0.017 0.000 0.208 705 L C 1.828 178.708 176.870 0.016 0.000 1.077 705 L CA 3.673 58.522 54.840 0.014 0.000 0.747 705 L CB -0.055 42.012 42.059 0.013 0.000 0.896 705 L HN -0.560 7.676 8.230 0.010 0.000 0.432 706 L N -1.642 119.589 121.223 0.014 0.000 2.083 706 L HA -0.432 3.917 4.340 0.016 0.000 0.209 706 L C 2.322 179.203 176.870 0.018 0.000 1.083 706 L CA 3.330 58.179 54.840 0.015 0.000 0.752 706 L CB -0.349 41.718 42.059 0.012 0.000 0.899 706 L HN -0.035 8.203 8.230 0.012 0.000 0.433 707 I N -1.321 119.258 120.570 0.016 0.000 2.252 707 I HA -0.506 3.674 4.170 0.017 0.000 0.245 707 I C 1.928 178.059 176.117 0.024 0.000 1.102 707 I CA 4.124 65.434 61.300 0.017 0.000 1.385 707 I CB -0.357 37.651 38.000 0.012 0.000 1.064 707 I HN -0.435 7.783 8.210 0.014 0.000 0.414 708 G N -0.368 108.447 108.800 0.025 0.000 2.440 708 G HA2 -0.364 3.617 3.960 0.036 0.000 0.218 708 G HA3 -0.364 3.616 3.960 0.033 0.000 0.218 708 G C 0.973 175.901 174.900 0.047 0.000 1.154 708 G CA 2.186 47.307 45.100 0.035 0.000 0.767 708 G HN -0.356 7.873 8.290 0.021 0.074 0.552 709 L N 1.416 122.662 121.223 0.039 0.000 2.046 709 L HA -0.384 3.984 4.340 0.046 0.000 0.208 709 L C 1.998 178.896 176.870 0.047 0.000 1.077 709 L CA 2.795 57.660 54.840 0.041 0.000 0.747 709 L CB -0.282 41.794 42.059 0.028 0.000 0.896 709 L HN -0.420 7.823 8.230 0.031 0.005 0.432 710 A N -1.529 121.315 122.820 0.040 0.000 1.933 710 A HA -0.383 3.961 4.320 0.040 0.000 0.218 710 A C 1.782 179.401 177.584 0.058 0.000 1.175 710 A CA 3.057 55.119 52.037 0.041 0.000 0.628 710 A CB -1.103 17.915 19.000 0.030 0.000 0.814 710 A HN -0.366 7.732 8.150 0.033 0.072 0.444 711 A N -1.040 121.816 122.820 0.060 0.000 1.877 711 A HA -0.286 4.069 4.320 0.059 0.000 0.216 711 A C 2.155 179.824 177.584 0.143 0.000 1.186 711 A CA 2.951 55.032 52.037 0.074 0.000 0.620 711 A CB -0.738 18.292 19.000 0.050 0.000 0.822 711 A HN -0.001 8.087 8.150 0.050 0.092 0.443 712 L N -1.825 119.492 121.223 0.157 0.000 2.046 712 L HA -0.388 4.187 4.340 0.392 0.000 0.208 712 L C 2.233 179.207 176.870 0.173 0.000 1.077 712 L CA 3.349 58.324 54.840 0.226 0.000 0.747 712 L CB -0.037 42.111 42.059 0.148 0.000 0.896 712 L HN -0.168 8.131 8.230 0.116 0.000 0.432 713 L N -1.097 120.188 121.223 0.104 0.000 2.046 713 L HA -0.443 3.923 4.340 0.042 0.000 0.208 713 L C 2.243 179.165 176.870 0.086 0.000 1.077 713 L CA 3.556 58.437 54.840 0.068 0.000 0.747 713 L CB -0.369 41.718 42.059 0.046 0.000 0.896 713 L HN -0.078 8.206 8.230 0.091 0.000 0.432 714 I N -1.628 119.008 120.570 0.110 0.000 2.252 714 I HA -0.520 3.701 4.170 0.085 0.000 0.245 714 I C 1.408 177.641 176.117 0.193 0.000 1.102 714 I CA 3.935 65.303 61.300 0.115 0.000 1.385 714 I CB -0.432 37.623 38.000 0.091 0.000 1.064 714 I HN -0.403 7.872 8.210 0.107 0.000 0.414 715 W N 0.559 121.859 121.300 -0.000 0.000 2.317 715 W HA -0.506 4.151 4.660 -0.004 0.000 0.318 715 W C 1.566 178.084 176.519 -0.002 0.000 1.227 715 W CA 2.777 60.120 57.345 -0.002 0.000 1.269 715 W CB -0.605 28.854 29.460 -0.002 0.000 1.155 715 W HN -0.329 7.981 8.180 0.327 0.066 0.484 716 K N -1.226 119.194 120.400 0.033 0.000 2.097 716 K HA -0.363 3.786 4.320 -0.287 0.000 0.206 716 K C 2.448 179.034 176.600 -0.024 0.000 1.049 716 K CA 2.927 59.138 56.287 -0.127 0.000 0.933 716 K CB -0.658 31.771 32.500 -0.119 0.000 0.717 716 K HN 0.147 8.358 8.250 0.118 0.110 0.442 717 L N 0.264 121.508 121.223 0.036 0.000 2.012 717 L HA -0.339 4.016 4.340 0.025 0.000 0.210 717 L C 1.865 178.767 176.870 0.054 0.000 1.073 717 L CA 3.219 58.084 54.840 0.041 0.000 0.748 717 L CB -0.446 41.643 42.059 0.050 0.000 0.891 717 L HN 0.417 8.471 8.230 0.062 0.213 0.431 718 L N -1.800 119.477 121.223 0.090 0.000 1.971 718 L HA -0.532 3.852 4.340 0.072 0.000 0.215 718 L C 2.716 179.618 176.870 0.053 0.000 1.072 718 L CA 3.745 58.640 54.840 0.092 0.000 0.758 718 L CB -0.279 41.874 42.059 0.157 0.000 0.889 718 L HN 0.498 8.607 8.230 0.126 0.196 0.433 719 I N -1.903 118.688 120.570 0.035 0.000 2.286 719 I HA -0.538 3.686 4.170 -0.049 -0.083 0.245 719 I C 2.195 178.303 176.117 -0.015 0.000 1.104 719 I CA 3.874 65.156 61.300 -0.028 0.000 1.397 719 I CB -0.247 37.699 38.000 -0.089 0.000 1.072 719 I HN -0.262 7.984 8.210 0.059 0.000 0.417 720 T N 0.942 115.491 114.554 -0.009 0.000 2.777 720 T HA -0.307 4.056 4.350 0.021 0.000 0.266 720 T C 1.503 176.241 174.700 0.064 0.000 1.040 720 T CA 4.406 66.516 62.100 0.017 0.000 1.141 720 T CB -0.066 68.799 68.868 -0.005 0.000 0.868 720 T HN 0.440 8.533 8.240 -0.021 0.135 0.444 721 I N -0.691 119.917 120.570 0.063 0.000 2.700 721 I HA -0.335 3.876 4.170 0.070 0.000 0.261 721 I C -1.052 175.169 176.117 0.173 0.000 1.219 721 I CA 1.392 62.743 61.300 0.085 0.000 1.463 721 I CB 0.670 38.709 38.000 0.065 0.000 1.092 721 I HN -0.379 7.859 8.210 0.046 0.000 0.452 722 H N -2.014 117.068 119.070 0.020 0.000 4.032 722 H HA -0.174 4.537 4.556 0.024 -0.140 0.432 722 H C -0.949 174.405 175.328 0.042 0.000 1.245 722 H CA -0.067 55.998 56.048 0.028 0.000 1.447 722 H CB -2.080 27.698 29.762 0.027 0.000 1.597 722 H HN -0.622 7.608 8.280 0.099 0.109 0.449 723 D N 3.993 124.279 120.400 -0.190 0.000 2.708 723 D HA -0.364 4.314 4.640 -0.014 -0.047 0.217 723 D C 0.358 176.605 176.300 -0.088 0.000 1.094 723 D CA 2.872 56.812 54.000 -0.101 0.000 0.941 723 D CB 0.824 41.572 40.800 -0.086 0.000 1.220 723 D HN -0.015 8.153 8.370 -0.186 0.091 0.495 724 R N -3.787 116.619 120.500 -0.157 0.000 3.084 724 R HA 0.017 4.385 4.340 0.045 0.000 0.280 724 R C -1.090 175.217 176.300 0.012 0.000 0.935 724 R CA -0.413 55.670 56.100 -0.027 0.000 0.815 724 R CB 0.905 31.207 30.300 0.003 0.000 1.457 724 R HN -0.241 7.866 8.270 -0.272 0.000 0.499 725 K N 1.204 121.644 120.400 0.068 0.000 2.627 725 K HA 0.139 4.634 4.320 0.292 0.000 0.212 725 K C -0.080 176.496 176.600 -0.041 0.000 1.041 725 K CA 0.697 57.044 56.287 0.100 0.000 1.205 725 K CB -0.785 31.731 32.500 0.027 0.000 0.936 725 K HN 0.339 8.618 8.250 0.049 0.000 0.489 726 E N -1.529 118.676 120.200 0.008 0.000 2.324 726 E HA -0.284 4.041 4.350 -0.042 0.000 0.205 726 E C 0.030 176.629 176.600 -0.001 0.000 1.031 726 E CA 0.964 57.359 56.400 -0.008 0.000 0.836 726 E CB -0.846 28.869 29.700 0.024 0.000 0.742 726 E HN 0.079 8.273 8.360 0.022 0.178 0.491 727 F N 0.000 119.951 119.950 0.002 0.000 2.286 727 F HA 0.000 4.531 4.527 0.006 0.000 0.279 727 F CA 0.000 58.005 58.000 0.007 0.000 1.383 727 F CB 0.000 39.007 39.000 0.011 0.000 1.145 727 F HN 0.000 8.371 8.300 0.237 0.071 0.574