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 2vus_1_M DATA FIRST_RESID 670 DATA SEQUENCE PTTCTNCFTQ TTPLWRRNPE GQPLCNACGL FLKLHGVVRP LSL 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 670 P HA 0.000 nan 4.420 nan 0.000 0.216 670 P C 0.000 177.110 177.300 -0.317 0.000 1.155 670 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 670 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 671 T N -2.297 111.891 114.554 -0.609 0.000 2.574 671 T HA 0.854 5.204 4.350 -0.000 0.000 0.224 671 T C -0.614 173.877 174.700 -0.348 0.000 0.792 671 T CA -0.382 61.397 62.100 -0.535 0.000 1.317 671 T CB 1.846 70.286 68.868 -0.713 0.000 1.590 671 T HN 0.157 nan 8.240 nan 0.000 0.456 672 T N 0.231 114.631 114.554 -0.256 0.000 2.942 672 T HA 0.473 4.823 4.350 -0.000 0.000 0.327 672 T C -1.086 173.731 174.700 0.194 0.000 1.360 672 T CA -0.624 61.534 62.100 0.097 0.000 1.055 672 T CB 1.507 70.452 68.868 0.127 0.000 1.261 672 T HN 0.978 nan 8.240 nan 0.000 0.485 673 C N 3.382 122.885 119.300 0.338 0.000 2.576 673 C HA 0.395 4.855 4.460 -0.000 0.000 0.401 673 C C 2.304 177.358 174.990 0.107 0.000 1.314 673 C CA 0.466 59.617 59.018 0.223 0.000 1.855 673 C CB -0.784 27.039 27.740 0.138 0.000 2.537 673 C HN 1.084 nan 8.230 nan 0.000 0.578 674 T N 1.959 116.555 114.554 0.071 0.000 3.035 674 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 674 T C 1.474 176.059 174.700 -0.192 0.000 1.109 674 T CA 1.664 63.812 62.100 0.079 0.000 1.119 674 T CB -0.384 68.534 68.868 0.082 0.000 0.900 674 T HN 0.875 nan 8.240 nan 0.000 0.503 675 N N 0.359 118.871 118.700 -0.312 0.000 2.322 675 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 675 N C 2.027 177.057 175.510 -0.800 0.000 1.037 675 N CA 1.397 54.189 53.050 -0.430 0.000 0.869 675 N CB 0.122 38.482 38.487 -0.212 0.000 1.036 675 N HN 0.627 nan 8.380 nan 0.000 0.439 676 C N -1.489 117.442 119.300 -0.614 0.000 2.912 676 C HA 0.474 4.934 4.460 -0.000 0.000 0.274 676 C C 0.346 175.084 174.990 -0.421 0.000 1.248 676 C CA -0.541 58.165 59.018 -0.520 0.000 1.694 676 C CB -1.435 26.175 27.740 -0.216 0.000 2.024 676 C HN 0.489 nan 8.230 nan 0.000 0.605 677 F N 0.751 120.733 119.950 0.053 0.000 2.988 677 F HA -0.138 4.389 4.527 -0.000 0.000 0.287 677 F C 0.736 176.587 175.800 0.084 0.000 0.781 677 F CA 0.942 58.981 58.000 0.066 0.000 1.221 677 F CB -2.885 36.138 39.000 0.039 0.000 1.392 677 F HN 0.453 nan 8.300 nan 0.000 0.425 678 T N -0.328 114.331 114.554 0.176 0.000 2.868 678 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 678 T C 1.072 175.929 174.700 0.261 0.000 1.028 678 T CA 0.468 62.656 62.100 0.146 0.000 1.059 678 T CB 1.232 70.120 68.868 0.034 0.000 0.991 678 T HN 0.466 nan 8.240 nan 0.000 0.531 679 Q N 0.410 120.349 119.800 0.232 0.000 2.185 679 Q HA 0.189 4.529 4.340 -0.000 0.000 0.234 679 Q C -0.255 175.917 176.000 0.288 0.000 0.819 679 Q CA 0.004 56.031 55.803 0.373 0.000 0.961 679 Q CB 1.150 30.028 28.738 0.234 0.000 1.140 679 Q HN 0.516 nan 8.270 nan 0.000 0.492 680 T N 1.088 115.683 114.554 0.068 0.000 2.821 680 T HA 0.407 4.757 4.350 -0.000 0.000 0.307 680 T C -0.700 173.863 174.700 -0.228 0.000 1.034 680 T CA -0.138 61.937 62.100 -0.042 0.000 0.953 680 T CB 1.355 70.215 68.868 -0.013 0.000 0.968 680 T HN -0.065 nan 8.240 nan 0.000 0.462 681 T N 3.194 117.483 114.554 -0.442 0.000 2.993 681 T HA 0.445 4.795 4.350 -0.000 0.000 0.312 681 T C -1.713 172.697 174.700 -0.484 0.000 1.115 681 T CA -1.623 60.145 62.100 -0.552 0.000 1.027 681 T CB 1.695 70.031 68.868 -0.885 0.000 1.116 681 T HN 0.206 nan 8.240 nan 0.000 0.464 682 P HA 0.111 nan 4.420 nan 0.000 0.221 682 P C 0.074 177.257 177.300 -0.195 0.000 1.145 682 P CA 0.471 63.456 63.100 -0.192 0.000 0.795 682 P CB 0.176 31.802 31.700 -0.124 0.000 0.775 683 L N -1.894 119.160 121.223 -0.281 0.000 2.513 683 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 683 L C -1.783 174.943 176.870 -0.241 0.000 0.945 683 L CA -1.310 53.422 54.840 -0.179 0.000 0.848 683 L CB 1.422 43.438 42.059 -0.072 0.000 1.334 683 L HN -0.217 nan 8.230 nan 0.000 0.407 684 W N 4.395 125.700 121.300 0.007 0.000 2.448 684 W HA 0.730 5.389 4.660 -0.000 0.000 0.339 684 W C 0.396 176.919 176.519 0.007 0.000 1.124 684 W CA -0.491 56.859 57.345 0.007 0.000 1.262 684 W CB 1.153 30.619 29.460 0.009 0.000 1.251 684 W HN 0.322 nan 8.180 nan 0.000 0.597 685 R N 1.327 122.008 120.500 0.303 0.000 2.943 685 R HA 0.705 5.045 4.340 -0.000 0.000 0.246 685 R C -0.897 175.492 176.300 0.148 0.000 1.201 685 R CA -1.421 54.779 56.100 0.168 0.000 1.056 685 R CB 1.908 32.276 30.300 0.114 0.000 1.243 685 R HN 0.611 nan 8.270 nan 0.000 0.498 686 R N 0.278 120.833 120.500 0.092 0.000 2.643 686 R HA 0.300 4.640 4.340 -0.000 0.000 0.269 686 R C -1.271 175.057 176.300 0.048 0.000 1.037 686 R CA -0.429 55.709 56.100 0.063 0.000 0.894 686 R CB 1.982 32.311 30.300 0.048 0.000 1.238 686 R HN 0.742 nan 8.270 nan 0.000 0.459 687 N N 2.094 120.817 118.700 0.039 0.000 2.476 687 N HA 0.349 5.089 4.740 -0.000 0.000 0.276 687 N C -1.732 173.792 175.510 0.024 0.000 1.204 687 N CA -2.179 50.890 53.050 0.032 0.000 0.974 687 N CB 1.583 40.089 38.487 0.031 0.000 1.204 687 N HN 0.427 nan 8.380 nan 0.000 0.543 688 P HA -0.140 nan 4.420 nan 0.000 0.225 688 P C 0.420 177.728 177.300 0.014 0.000 1.148 688 P CA 1.389 64.499 63.100 0.016 0.000 0.779 688 P CB 0.242 31.950 31.700 0.014 0.000 0.780 689 E N -0.549 119.660 120.200 0.016 0.000 2.400 689 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 689 E C 1.097 177.705 176.600 0.012 0.000 1.012 689 E CA 0.727 57.135 56.400 0.014 0.000 0.875 689 E CB -0.068 29.642 29.700 0.016 0.000 0.859 689 E HN 0.202 nan 8.360 nan 0.000 0.498 690 G N 0.916 109.725 108.800 0.014 0.000 2.192 690 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 690 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 690 G C -0.131 174.778 174.900 0.015 0.000 0.999 690 G CA -0.226 44.880 45.100 0.011 0.000 0.659 690 G HN 0.156 nan 8.290 nan 0.000 0.503 691 Q N 1.976 121.789 119.800 0.023 0.000 2.256 691 Q HA 0.175 4.515 4.340 -0.000 0.000 0.281 691 Q C -2.169 173.856 176.000 0.042 0.000 1.162 691 Q CA -0.429 55.393 55.803 0.032 0.000 0.943 691 Q CB 0.685 29.443 28.738 0.035 0.000 1.195 691 Q HN 0.457 nan 8.270 nan 0.000 0.403 692 P HA 0.185 nan 4.420 nan 0.000 0.276 692 P C -0.519 176.859 177.300 0.129 0.000 1.230 692 P CA 0.047 63.188 63.100 0.068 0.000 0.776 692 P CB 0.921 32.616 31.700 -0.009 0.000 0.888 693 L N 2.801 124.137 121.223 0.188 0.000 2.388 693 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 693 L C 1.011 178.028 176.870 0.244 0.000 0.998 693 L CA -1.092 53.852 54.840 0.173 0.000 0.817 693 L CB 2.007 44.121 42.059 0.092 0.000 1.338 693 L HN 0.515 nan 8.230 nan 0.000 0.414 694 C N -0.805 118.575 119.300 0.134 0.000 2.633 694 C HA 0.212 4.672 4.460 -0.000 0.000 0.345 694 C C 1.807 176.756 174.990 -0.069 0.000 1.384 694 C CA -0.418 58.560 59.018 -0.067 0.000 2.418 694 C CB 0.167 27.807 27.740 -0.166 0.000 2.425 694 C HN 0.984 nan 8.230 nan 0.000 0.705 695 N N 0.697 119.298 118.700 -0.165 0.000 2.069 695 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 695 N C 1.888 177.377 175.510 -0.036 0.000 1.031 695 N CA 2.393 55.388 53.050 -0.092 0.000 0.852 695 N CB -0.481 37.928 38.487 -0.130 0.000 1.018 695 N HN 0.861 nan 8.380 nan 0.000 0.423 696 A N -0.454 122.338 122.820 -0.046 0.000 1.933 696 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 696 A C 2.622 180.233 177.584 0.046 0.000 1.175 696 A CA 1.512 53.550 52.037 0.002 0.000 0.628 696 A CB -1.017 17.965 19.000 -0.029 0.000 0.814 696 A HN 0.571 nan 8.150 nan 0.000 0.444 697 C N -1.345 117.960 119.300 0.009 0.000 2.486 697 C HA 0.137 4.597 4.460 -0.000 0.000 0.279 697 C C 2.984 178.026 174.990 0.087 0.000 1.302 697 C CA 0.368 59.400 59.018 0.024 0.000 1.720 697 C CB -1.450 26.272 27.740 -0.030 0.000 2.030 697 C HN 0.683 nan 8.230 nan 0.000 0.490 698 G N 0.260 109.099 108.800 0.065 0.000 2.422 698 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 698 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 698 G C 1.530 176.469 174.900 0.065 0.000 1.140 698 G CA 0.707 45.847 45.100 0.067 0.000 0.775 698 G HN 0.444 nan 8.290 nan 0.000 0.545 699 L N -0.588 120.674 121.223 0.066 0.000 2.072 699 L HA 0.275 4.615 4.340 -0.000 0.000 0.205 699 L C 2.386 179.285 176.870 0.049 0.000 1.079 699 L CA 1.233 56.096 54.840 0.038 0.000 0.752 699 L CB -0.584 41.493 42.059 0.029 0.000 0.906 699 L HN 0.201 nan 8.230 nan 0.000 0.436 700 F N -0.591 119.354 119.950 -0.009 0.000 2.134 700 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 700 F C 2.143 177.963 175.800 0.033 0.000 1.097 700 F CA 1.797 59.826 58.000 0.048 0.000 1.264 700 F CB -0.247 38.807 39.000 0.092 0.000 1.001 700 F HN 0.198 nan 8.300 nan 0.000 0.479 701 L N 0.700 122.079 121.223 0.261 0.000 2.056 701 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 701 L C 2.277 179.149 176.870 0.003 0.000 1.078 701 L CA 1.866 56.800 54.840 0.156 0.000 0.749 701 L CB -1.095 41.046 42.059 0.137 0.000 0.901 701 L HN 0.018 nan 8.230 nan 0.000 0.433 702 K N -0.387 119.998 120.400 -0.025 0.000 2.032 702 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 702 K C 1.977 178.481 176.600 -0.160 0.000 1.048 702 K CA 1.953 58.199 56.287 -0.068 0.000 0.927 702 K CB -0.398 32.070 32.500 -0.053 0.000 0.712 702 K HN 0.435 nan 8.250 nan 0.000 0.441 703 L N -0.860 120.183 121.223 -0.299 0.000 2.095 703 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 703 L C 1.933 178.405 176.870 -0.663 0.000 1.080 703 L CA 0.972 55.498 54.840 -0.525 0.000 0.759 703 L CB -0.407 41.200 42.059 -0.754 0.000 0.914 703 L HN 0.334 nan 8.230 nan 0.000 0.439 704 H N -1.048 117.833 119.070 -0.315 0.000 2.750 704 H HA 0.238 4.794 4.556 -0.000 0.000 0.263 704 H C 1.706 176.953 175.328 -0.134 0.000 0.964 704 H CA 0.884 56.754 56.048 -0.297 0.000 1.205 704 H CB 1.073 30.483 29.762 -0.586 0.000 1.454 704 H HN 0.379 nan 8.280 nan 0.000 0.503 705 G N 1.073 109.873 108.800 -0.001 0.000 2.194 705 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 705 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 705 G C 0.417 175.366 174.900 0.082 0.000 0.987 705 G CA 0.425 45.546 45.100 0.035 0.000 0.635 705 G HN 0.524 nan 8.290 nan 0.000 0.520 706 V N -1.671 118.336 119.914 0.154 0.000 3.102 706 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 706 V C 0.876 177.124 176.094 0.256 0.000 1.135 706 V CA -0.630 61.776 62.300 0.176 0.000 1.022 706 V CB 1.666 33.592 31.823 0.172 0.000 1.056 706 V HN 1.716 nan 8.190 nan 0.000 0.436 707 V N 0.466 120.468 119.914 0.148 0.000 2.740 707 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 707 V C 0.623 176.721 176.094 0.007 0.000 1.054 707 V CA -0.388 61.965 62.300 0.089 0.000 1.106 707 V CB 0.574 32.406 31.823 0.015 0.000 0.957 707 V HN 1.163 nan 8.190 nan 0.000 0.486 708 R N 6.512 126.917 120.500 -0.157 0.000 2.446 708 R HA 0.239 4.579 4.340 -0.000 0.000 0.314 708 R C -2.158 173.914 176.300 -0.381 0.000 1.003 708 R CA -1.131 54.595 56.100 -0.623 0.000 1.018 708 R CB 0.335 30.270 30.300 -0.608 0.000 0.945 708 R HN 0.783 nan 8.270 nan 0.000 0.419 709 P HA 0.047 nan 4.420 nan 0.000 0.276 709 P C -0.862 176.323 177.300 -0.191 0.000 1.230 709 P CA 0.140 63.123 63.100 -0.195 0.000 0.776 709 P CB 0.866 32.486 31.700 -0.135 0.000 0.888 710 L N 2.026 123.171 121.223 -0.129 0.000 2.325 710 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 710 L C 1.303 178.136 176.870 -0.062 0.000 1.023 710 L CA -0.862 53.916 54.840 -0.103 0.000 0.811 710 L CB 1.547 43.550 42.059 -0.092 0.000 1.249 710 L HN 0.414 nan 8.230 nan 0.000 0.431 711 S N 1.902 117.572 115.700 -0.051 0.000 2.598 711 S HA 0.517 4.987 4.470 -0.000 0.000 0.256 711 S C 0.103 174.695 174.600 -0.014 0.000 1.350 711 S CA -0.664 57.517 58.200 -0.030 0.000 0.984 711 S CB 0.593 63.778 63.200 -0.026 0.000 0.930 711 S HN 0.562 nan 8.310 nan 0.000 0.577 712 L N 0.000 121.218 121.223 -0.008 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.840 54.840 0.001 0.000 0.813 712 L CB 0.000 42.064 42.059 0.008 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502