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 1mk2_1_B DATA FIRST_RESID 671 DATA SEQUENCE SPNPNNPAEY CSTIPPLQQA QASGALSSPP PTVMVPVG 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 671 S HA 0.000 nan 4.470 nan 0.000 0.327 671 S C 0.000 174.623 174.600 0.039 0.000 1.055 671 S CA 0.000 58.214 58.200 0.023 0.000 1.107 671 S CB 0.000 63.207 63.200 0.012 0.000 0.593 672 P HA 0.460 nan 4.420 nan 0.000 0.284 672 P C -1.072 176.297 177.300 0.115 0.000 1.258 672 P CA -0.565 62.599 63.100 0.105 0.000 0.824 672 P CB 0.758 32.567 31.700 0.182 0.000 1.038 673 N N 2.679 121.452 118.700 0.122 0.000 2.475 673 N HA 0.026 4.766 4.740 -0.000 0.000 0.267 673 N C -1.402 174.233 175.510 0.208 0.000 1.169 673 N CA -1.617 51.501 53.050 0.113 0.000 0.947 673 N CB 0.848 39.383 38.487 0.080 0.000 1.061 673 N HN 0.241 nan 8.380 nan 0.000 0.466 674 P HA -0.052 nan 4.420 nan 0.000 0.228 674 P C -0.012 177.446 177.300 0.263 0.000 1.151 674 P CA 1.031 64.207 63.100 0.127 0.000 0.770 674 P CB 0.356 32.047 31.700 -0.014 0.000 0.786 675 N N -0.381 118.429 118.700 0.183 0.000 2.353 675 N HA 0.015 4.755 4.740 -0.000 0.000 0.185 675 N C -0.088 175.481 175.510 0.099 0.000 1.098 675 N CA 0.152 53.278 53.050 0.127 0.000 0.872 675 N CB -0.055 38.473 38.487 0.067 0.000 0.970 675 N HN 0.062 nan 8.380 nan 0.000 0.467 676 N N 0.270 119.034 118.700 0.107 0.000 2.696 676 N HA 0.188 4.928 4.740 -0.000 0.000 0.246 676 N C -2.197 173.083 175.510 -0.383 0.000 1.057 676 N CA -1.356 51.656 53.050 -0.063 0.000 0.867 676 N CB 1.753 40.217 38.487 -0.038 0.000 1.141 676 N HN -0.051 nan 8.380 nan 0.000 0.517 677 P HA -0.191 nan 4.420 nan 0.000 0.216 677 P C 1.277 178.049 177.300 -0.880 0.000 1.154 677 P CA 1.457 63.839 63.100 -1.196 0.000 0.865 677 P CB 0.395 31.829 31.700 -0.443 0.000 0.789 678 A N -0.161 122.408 122.820 -0.419 0.000 2.042 678 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 678 A C 1.912 179.374 177.584 -0.203 0.000 1.167 678 A CA 1.734 53.627 52.037 -0.240 0.000 0.649 678 A CB -1.159 17.755 19.000 -0.143 0.000 0.809 678 A HN 0.289 nan 8.150 nan 0.000 0.457 679 E N -2.253 117.805 120.200 -0.237 0.000 2.489 679 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 679 E C 0.558 177.174 176.600 0.026 0.000 1.057 679 E CA 0.752 57.110 56.400 -0.070 0.000 0.866 679 E CB 0.066 29.776 29.700 0.017 0.000 0.916 679 E HN 1.042 nan 8.360 nan 0.000 0.500 680 Y N -4.165 116.135 120.300 -0.000 0.000 2.710 680 Y HA 0.367 4.917 4.550 -0.000 0.000 0.278 680 Y C 0.540 176.440 175.900 -0.000 0.000 1.014 680 Y CA -0.961 57.139 58.100 -0.000 0.000 1.227 680 Y CB -0.373 38.087 38.460 -0.000 0.000 1.408 680 Y HN -0.127 nan 8.280 nan 0.000 0.580 681 C N 0.532 119.782 119.300 -0.083 0.000 2.534 681 C HA 0.855 5.315 4.460 -0.000 0.000 0.398 681 C C 0.396 175.378 174.990 -0.013 0.000 1.609 681 C CA 0.052 59.069 59.018 -0.001 0.000 1.916 681 C CB 1.400 29.090 27.740 -0.083 0.000 1.954 681 C HN 0.521 nan 8.230 nan 0.000 0.508 682 S N -1.302 114.396 115.700 -0.004 0.000 2.537 682 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 682 S C 0.076 174.672 174.600 -0.006 0.000 1.148 682 S CA 0.186 58.383 58.200 -0.005 0.000 0.868 682 S CB 1.290 64.496 63.200 0.009 0.000 1.115 682 S HN 0.934 nan 8.310 nan 0.000 0.461 683 T N 0.942 115.491 114.554 -0.009 0.000 3.054 683 T HA 0.384 4.734 4.350 -0.000 0.000 0.255 683 T C 0.503 175.201 174.700 -0.003 0.000 1.035 683 T CA -0.138 61.958 62.100 -0.008 0.000 0.941 683 T CB -0.219 68.642 68.868 -0.012 0.000 1.026 683 T HN 0.469 nan 8.240 nan 0.000 0.533 684 I N 3.558 124.128 120.570 -0.001 0.000 2.471 684 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 684 I C -2.329 173.790 176.117 0.004 0.000 1.079 684 I CA -2.991 58.309 61.300 0.001 0.000 1.398 684 I CB 0.650 38.652 38.000 0.003 0.000 1.403 684 I HN -0.006 nan 8.210 nan 0.000 0.530 685 P HA 0.023 nan 4.420 nan 0.000 0.261 685 P C -1.925 175.378 177.300 0.006 0.000 1.173 685 P CA -0.611 62.492 63.100 0.004 0.000 0.760 685 P CB 0.041 31.743 31.700 0.003 0.000 0.783 686 P HA -0.211 nan 4.420 nan 0.000 0.215 686 P C 1.447 178.751 177.300 0.007 0.000 1.157 686 P CA 1.539 64.645 63.100 0.009 0.000 0.874 686 P CB -0.405 31.301 31.700 0.010 0.000 0.790 687 L N -1.488 119.739 121.223 0.006 0.000 1.970 687 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 687 L C 2.262 179.135 176.870 0.005 0.000 1.071 687 L CA 1.858 56.701 54.840 0.005 0.000 0.751 687 L CB -2.240 39.822 42.059 0.004 0.000 0.889 687 L HN -0.009 nan 8.230 nan 0.000 0.432 688 Q N 0.693 120.495 119.800 0.004 0.000 2.248 688 Q HA -0.225 4.114 4.340 -0.000 0.000 0.208 688 Q C 2.155 178.157 176.000 0.005 0.000 0.984 688 Q CA 1.779 57.584 55.803 0.004 0.000 0.875 688 Q CB -0.309 28.431 28.738 0.003 0.000 0.910 688 Q HN 0.739 nan 8.270 nan 0.000 0.433 689 Q N 0.034 119.837 119.800 0.006 0.000 2.033 689 Q HA 0.044 4.384 4.340 -0.000 0.000 0.196 689 Q C 2.109 178.114 176.000 0.007 0.000 0.970 689 Q CA 0.974 56.782 55.803 0.007 0.000 0.828 689 Q CB -0.193 28.550 28.738 0.010 0.000 0.895 689 Q HN 0.372 nan 8.270 nan 0.000 0.440 690 A N 1.047 123.871 122.820 0.007 0.000 2.131 690 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 690 A C 1.941 179.528 177.584 0.005 0.000 1.158 690 A CA 1.170 53.210 52.037 0.006 0.000 0.665 690 A CB -0.239 18.765 19.000 0.005 0.000 0.795 690 A HN 0.240 nan 8.150 nan 0.000 0.460 691 Q N -0.333 119.470 119.800 0.004 0.000 1.961 691 Q HA 0.055 4.395 4.340 -0.000 0.000 0.197 691 Q C 1.929 177.931 176.000 0.004 0.000 0.977 691 Q CA 1.326 57.131 55.803 0.004 0.000 0.830 691 Q CB -1.082 27.658 28.738 0.003 0.000 0.896 691 Q HN 0.556 nan 8.270 nan 0.000 0.437 692 A N 1.570 124.392 122.820 0.004 0.000 2.253 692 A HA 0.068 4.388 4.320 -0.000 0.000 0.225 692 A C 0.936 178.522 177.584 0.004 0.000 1.521 692 A CA 1.044 53.084 52.037 0.004 0.000 1.494 692 A CB -0.841 18.161 19.000 0.004 0.000 0.804 692 A HN 0.411 nan 8.150 nan 0.000 0.614 693 S N -3.023 112.680 115.700 0.004 0.000 2.631 693 S HA 0.348 4.818 4.470 -0.000 0.000 0.248 693 S C 0.958 175.560 174.600 0.004 0.000 0.949 693 S CA 0.870 59.073 58.200 0.005 0.000 1.470 693 S CB -0.935 62.269 63.200 0.006 0.000 1.248 693 S HN 2.051 nan 8.310 nan 0.000 0.662 694 G N 1.528 110.330 108.800 0.003 0.000 2.371 694 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.299 694 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.299 694 G C 0.801 175.703 174.900 0.003 0.000 1.014 694 G CA 0.165 45.266 45.100 0.003 0.000 1.097 694 G HN 1.464 nan 8.290 nan 0.000 0.512 695 A N -0.411 122.411 122.820 0.003 0.000 2.044 695 A HA 0.499 4.819 4.320 -0.000 0.000 0.213 695 A C 2.284 179.869 177.584 0.003 0.000 1.169 695 A CA 1.369 53.408 52.037 0.003 0.000 0.724 695 A CB -0.036 18.966 19.000 0.004 0.000 0.840 695 A HN 0.476 nan 8.150 nan 0.000 0.463 696 L N 0.522 121.747 121.223 0.003 0.000 2.084 696 L HA -0.056 4.284 4.340 -0.000 0.000 0.202 696 L C 2.777 179.648 176.870 0.002 0.000 1.074 696 L CA 2.245 57.086 54.840 0.002 0.000 0.757 696 L CB -1.762 40.298 42.059 0.002 0.000 0.918 696 L HN 0.547 nan 8.230 nan 0.000 0.444 697 S N -0.238 115.463 115.700 0.002 0.000 2.469 697 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 697 S C 1.220 175.821 174.600 0.002 0.000 0.998 697 S CA 0.481 58.682 58.200 0.002 0.000 0.957 697 S CB -0.822 62.379 63.200 0.002 0.000 0.764 697 S HN 0.474 nan 8.310 nan 0.000 0.514 698 S N 4.009 119.710 115.700 0.002 0.000 2.455 698 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 698 S C -1.809 172.792 174.600 0.001 0.000 1.216 698 S CA -1.359 56.842 58.200 0.002 0.000 1.055 698 S CB 0.053 63.254 63.200 0.002 0.000 0.939 698 S HN 0.310 nan 8.310 nan 0.000 0.494 699 P HA 0.305 nan 4.420 nan 0.000 0.272 699 P C -2.490 174.810 177.300 0.001 0.000 1.240 699 P CA -1.470 61.630 63.100 0.001 0.000 0.791 699 P CB -0.652 31.048 31.700 0.001 0.000 0.978 700 P HA 0.136 nan 4.420 nan 0.000 0.268 700 P C -1.992 175.308 177.300 0.000 0.000 1.204 700 P CA -0.685 62.415 63.100 0.000 0.000 0.768 700 P CB -0.761 30.939 31.700 0.000 0.000 0.842 701 P HA 0.219 nan 4.420 nan 0.000 0.272 701 P C -0.621 176.679 177.300 -0.000 0.000 1.240 701 P CA 0.045 63.145 63.100 -0.000 0.000 0.791 701 P CB 0.664 32.364 31.700 -0.000 0.000 0.978 702 T N -0.288 114.265 114.554 -0.000 0.000 2.903 702 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 702 T C -0.524 174.176 174.700 -0.001 0.000 1.093 702 T CA -0.537 61.562 62.100 -0.000 0.000 1.002 702 T CB 1.615 70.483 68.868 -0.000 0.000 1.127 702 T HN 0.441 nan 8.240 nan 0.000 0.488 703 V N -0.121 119.793 119.914 -0.001 0.000 2.789 703 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 703 V C -0.672 175.422 176.094 -0.001 0.000 1.073 703 V CA -1.181 61.118 62.300 -0.001 0.000 0.921 703 V CB 1.956 33.779 31.823 -0.001 0.000 1.009 703 V HN 0.747 nan 8.190 nan 0.000 0.426 704 M N 4.895 124.494 119.600 -0.001 0.000 2.144 704 M HA 0.580 5.060 4.480 -0.000 0.000 0.356 704 M C -0.348 175.952 176.300 -0.001 0.000 1.217 704 M CA -0.392 54.908 55.300 -0.001 0.000 1.087 704 M CB 1.124 33.724 32.600 -0.001 0.000 1.609 704 M HN 0.942 nan 8.290 nan 0.000 0.467 705 V N 3.380 123.294 119.914 -0.001 0.000 2.487 705 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 705 V C -2.291 173.802 176.094 -0.001 0.000 1.028 705 V CA -1.690 60.609 62.300 -0.001 0.000 0.860 705 V CB 1.253 33.076 31.823 -0.001 0.000 0.991 705 V HN 0.761 nan 8.190 nan 0.000 0.427 706 P HA 0.161 nan 4.420 nan 0.000 0.266 706 P C -0.072 177.228 177.300 -0.001 0.000 1.215 706 P CA 0.056 63.156 63.100 -0.001 0.000 0.763 706 P CB 1.315 33.015 31.700 -0.001 0.000 0.806 707 V N 3.779 123.693 119.914 -0.001 0.000 2.242 707 V HA 0.440 4.560 4.120 -0.000 0.000 0.242 707 V C 1.187 177.280 176.094 -0.001 0.000 1.240 707 V CA 0.914 63.213 62.300 -0.001 0.000 1.211 707 V CB -0.620 31.203 31.823 -0.001 0.000 1.338 707 V HN 1.019 nan 8.190 nan 0.000 0.499 708 G N 0.000 108.799 108.800 -0.001 0.000 0.000 708 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 708 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 708 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 708 G HN 0.000 nan 8.290 nan 0.000 0.000