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_N DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL SL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 671 T C 0.000 174.449 174.700 -0.419 0.000 1.109 671 T CA 0.000 61.787 62.100 -0.521 0.000 1.349 671 T CB 0.000 68.218 68.868 -1.083 0.000 0.612 672 T N 2.129 116.574 114.554 -0.181 0.000 2.863 672 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 672 T C 0.144 175.004 174.700 0.267 0.000 1.009 672 T CA -0.692 61.494 62.100 0.143 0.000 0.989 672 T CB 1.520 70.477 68.868 0.148 0.000 1.004 672 T HN 1.129 nan 8.240 nan 0.000 0.455 673 C N 4.000 123.567 119.300 0.445 0.000 2.576 673 C HA 0.307 4.767 4.460 -0.000 0.000 0.401 673 C C 2.342 177.463 174.990 0.218 0.000 1.314 673 C CA 0.341 59.558 59.018 0.331 0.000 1.855 673 C CB -0.998 26.870 27.740 0.212 0.000 2.537 673 C HN 1.104 nan 8.230 nan 0.000 0.578 674 T N 2.802 117.453 114.554 0.162 0.000 2.915 674 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 674 T C 1.516 176.159 174.700 -0.095 0.000 1.071 674 T CA 1.952 64.148 62.100 0.161 0.000 1.132 674 T CB -0.356 68.587 68.868 0.124 0.000 0.878 674 T HN 0.781 nan 8.240 nan 0.000 0.479 675 N N 1.075 119.659 118.700 -0.193 0.000 2.182 675 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 675 N C 1.992 177.084 175.510 -0.697 0.000 1.036 675 N CA 1.672 54.515 53.050 -0.346 0.000 0.850 675 N CB -0.543 37.843 38.487 -0.168 0.000 1.010 675 N HN 0.718 nan 8.380 nan 0.000 0.432 676 C N -1.840 117.152 119.300 -0.514 0.000 2.906 676 C HA 0.503 4.963 4.460 -0.000 0.000 0.274 676 C C 0.744 175.533 174.990 -0.336 0.000 1.257 676 C CA -0.615 58.121 59.018 -0.470 0.000 1.695 676 C CB -2.008 25.606 27.740 -0.211 0.000 1.958 676 C HN 0.461 nan 8.230 nan 0.000 0.619 677 F N 0.362 120.344 119.950 0.053 0.000 2.973 677 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 677 F C 1.027 176.879 175.800 0.087 0.000 0.737 677 F CA 0.797 58.839 58.000 0.070 0.000 1.151 677 F CB -2.449 36.577 39.000 0.044 0.000 1.440 677 F HN 0.441 nan 8.300 nan 0.000 0.367 678 T N 0.371 115.033 114.554 0.180 0.000 2.926 678 T HA 0.177 4.527 4.350 -0.000 0.000 0.307 678 T C 0.964 175.809 174.700 0.241 0.000 1.059 678 T CA 0.534 62.715 62.100 0.134 0.000 1.122 678 T CB 1.114 69.988 68.868 0.011 0.000 0.972 678 T HN 0.451 nan 8.240 nan 0.000 0.545 679 Q N 1.269 121.200 119.800 0.218 0.000 2.189 679 Q HA 0.185 4.525 4.340 -0.000 0.000 0.223 679 Q C -0.156 176.017 176.000 0.288 0.000 0.828 679 Q CA 0.010 56.022 55.803 0.347 0.000 0.967 679 Q CB 1.064 29.936 28.738 0.223 0.000 1.139 679 Q HN 0.512 nan 8.270 nan 0.000 0.497 680 T N 0.871 115.473 114.554 0.081 0.000 2.842 680 T HA 0.435 4.785 4.350 -0.000 0.000 0.308 680 T C -0.713 173.869 174.700 -0.198 0.000 1.041 680 T CA -0.191 61.899 62.100 -0.016 0.000 0.964 680 T CB 1.511 70.379 68.868 -0.001 0.000 0.972 680 T HN -0.126 nan 8.240 nan 0.000 0.460 681 T N 3.271 117.605 114.554 -0.367 0.000 2.982 681 T HA 0.449 4.799 4.350 -0.000 0.000 0.321 681 T C -1.677 172.778 174.700 -0.409 0.000 1.229 681 T CA -1.456 60.348 62.100 -0.493 0.000 1.044 681 T CB 1.719 70.077 68.868 -0.850 0.000 1.184 681 T HN 0.223 nan 8.240 nan 0.000 0.477 682 P HA 0.106 nan 4.420 nan 0.000 0.220 682 P C 0.067 177.272 177.300 -0.159 0.000 1.148 682 P CA 0.501 63.506 63.100 -0.158 0.000 0.803 682 P CB 0.284 31.919 31.700 -0.108 0.000 0.782 683 L N -1.949 119.122 121.223 -0.253 0.000 2.466 683 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 683 L C -1.901 174.809 176.870 -0.266 0.000 0.973 683 L CA -1.471 53.273 54.840 -0.160 0.000 0.826 683 L CB 1.638 43.659 42.059 -0.064 0.000 1.372 683 L HN -0.209 nan 8.230 nan 0.000 0.409 684 W N 3.691 124.997 121.300 0.009 0.000 2.570 684 W HA 0.826 5.486 4.660 -0.000 0.000 0.337 684 W C -0.049 176.476 176.519 0.009 0.000 1.067 684 W CA -0.352 56.999 57.345 0.010 0.000 1.229 684 W CB 1.760 31.226 29.460 0.012 0.000 1.355 684 W HN 0.332 nan 8.180 nan 0.000 0.555 685 R N 1.349 122.026 120.500 0.295 0.000 2.837 685 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 685 R C -0.493 175.899 176.300 0.154 0.000 0.993 685 R CA -1.265 54.935 56.100 0.166 0.000 0.931 685 R CB 2.454 32.812 30.300 0.098 0.000 1.206 685 R HN 0.406 nan 8.270 nan 0.000 0.474 686 R N 0.446 121.004 120.500 0.097 0.000 2.873 686 R HA 0.421 4.761 4.340 -0.000 0.000 0.264 686 R C -0.303 176.031 176.300 0.056 0.000 1.026 686 R CA -1.060 55.084 56.100 0.073 0.000 1.002 686 R CB 1.123 31.453 30.300 0.051 0.000 1.174 686 R HN 0.444 nan 8.270 nan 0.000 0.488 687 N N 1.330 120.059 118.700 0.047 0.000 2.447 687 N HA 0.196 4.936 4.740 -0.000 0.000 0.271 687 N C -1.714 173.813 175.510 0.029 0.000 1.226 687 N CA -1.508 51.565 53.050 0.039 0.000 0.980 687 N CB 0.588 39.098 38.487 0.038 0.000 1.206 687 N HN 0.352 nan 8.380 nan 0.000 0.558 688 P HA -0.023 nan 4.420 nan 0.000 0.230 688 P C 0.142 177.452 177.300 0.017 0.000 1.158 688 P CA 1.165 64.276 63.100 0.018 0.000 0.769 688 P CB 0.521 32.231 31.700 0.015 0.000 0.807 689 E N -0.766 119.445 120.200 0.019 0.000 2.481 689 E HA 0.182 4.532 4.350 -0.000 0.000 0.198 689 E C 1.206 177.817 176.600 0.017 0.000 1.027 689 E CA 0.324 56.735 56.400 0.017 0.000 0.900 689 E CB -0.177 29.535 29.700 0.019 0.000 0.993 689 E HN 0.252 nan 8.360 nan 0.000 0.482 690 G N 2.389 111.202 108.800 0.020 0.000 2.248 690 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 690 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 690 G C -0.166 174.746 174.900 0.021 0.000 1.082 690 G CA 0.032 45.143 45.100 0.020 0.000 0.863 690 G HN 0.220 nan 8.290 nan 0.000 0.495 691 Q N 0.595 120.414 119.800 0.032 0.000 2.282 691 Q HA 0.464 4.804 4.340 -0.000 0.000 0.260 691 Q C -2.034 174.001 176.000 0.058 0.000 0.964 691 Q CA -2.107 53.718 55.803 0.037 0.000 0.880 691 Q CB 2.350 31.113 28.738 0.042 0.000 1.286 691 Q HN 0.296 nan 8.270 nan 0.000 0.445 692 P HA -0.002 nan 4.420 nan 0.000 0.266 692 P C -0.864 176.546 177.300 0.185 0.000 1.193 692 P CA 0.468 63.634 63.100 0.110 0.000 0.770 692 P CB 0.820 32.528 31.700 0.013 0.000 0.836 693 L N 1.729 123.123 121.223 0.287 0.000 2.676 693 L HA 0.157 4.497 4.340 -0.000 0.000 0.262 693 L C 0.618 177.618 176.870 0.217 0.000 0.932 693 L CA -0.985 53.985 54.840 0.217 0.000 0.932 693 L CB 1.610 43.739 42.059 0.117 0.000 1.355 693 L HN 0.625 nan 8.230 nan 0.000 0.421 694 C N 0.339 119.692 119.300 0.089 0.000 2.796 694 C HA 0.028 4.488 4.460 -0.000 0.000 0.394 694 C C 1.930 176.834 174.990 -0.143 0.000 1.276 694 C CA 0.089 58.966 59.018 -0.235 0.000 2.038 694 C CB 0.126 27.686 27.740 -0.300 0.000 2.709 694 C HN 1.042 nan 8.230 nan 0.000 0.709 695 N N 1.362 119.927 118.700 -0.224 0.000 2.060 695 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 695 N C 1.875 177.348 175.510 -0.062 0.000 1.028 695 N CA 2.698 55.674 53.050 -0.123 0.000 0.861 695 N CB -0.465 37.932 38.487 -0.151 0.000 1.029 695 N HN 0.905 nan 8.380 nan 0.000 0.428 696 A N -0.201 122.575 122.820 -0.073 0.000 1.855 696 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 696 A C 2.750 180.350 177.584 0.026 0.000 1.191 696 A CA 1.534 53.558 52.037 -0.022 0.000 0.613 696 A CB -1.224 17.743 19.000 -0.055 0.000 0.829 696 A HN 0.563 nan 8.150 nan 0.000 0.442 697 C N -0.965 118.330 119.300 -0.009 0.000 2.413 697 C HA -0.039 4.421 4.460 -0.000 0.000 0.276 697 C C 2.946 177.987 174.990 0.084 0.000 1.248 697 C CA 0.851 59.884 59.018 0.026 0.000 1.742 697 C CB -1.595 26.137 27.740 -0.014 0.000 2.017 697 C HN 0.723 nan 8.230 nan 0.000 0.481 698 G N -0.496 108.338 108.800 0.056 0.000 2.430 698 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 698 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 698 G C 1.482 176.408 174.900 0.044 0.000 1.146 698 G CA 0.540 45.674 45.100 0.056 0.000 0.793 698 G HN 0.448 nan 8.290 nan 0.000 0.537 699 L N -0.306 120.942 121.223 0.042 0.000 2.027 699 L HA 0.223 4.563 4.340 -0.000 0.000 0.206 699 L C 2.417 179.290 176.870 0.005 0.000 1.074 699 L CA 1.431 56.279 54.840 0.012 0.000 0.745 699 L CB -0.684 41.383 42.059 0.013 0.000 0.898 699 L HN 0.223 nan 8.230 nan 0.000 0.433 700 F N -0.431 119.484 119.950 -0.059 0.000 2.046 700 F HA -0.300 4.227 4.527 0.000 0.000 0.297 700 F C 2.297 178.064 175.800 -0.056 0.000 1.123 700 F CA 2.147 60.127 58.000 -0.034 0.000 1.199 700 F CB -0.426 38.608 39.000 0.056 0.000 0.972 700 F HN 0.190 nan 8.300 nan 0.000 0.474 701 L N 1.272 122.585 121.223 0.151 0.000 2.079 701 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 701 L C 2.372 179.199 176.870 -0.072 0.000 1.081 701 L CA 2.232 57.101 54.840 0.049 0.000 0.752 701 L CB -1.075 41.044 42.059 0.100 0.000 0.896 701 L HN 0.279 nan 8.230 nan 0.000 0.433 702 K N -0.857 119.496 120.400 -0.078 0.000 2.211 702 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 702 K C 1.854 178.348 176.600 -0.176 0.000 1.050 702 K CA 1.540 57.770 56.287 -0.096 0.000 0.945 702 K CB -0.068 32.393 32.500 -0.064 0.000 0.732 702 K HN 0.497 nan 8.250 nan 0.000 0.451 703 L N -0.665 120.359 121.223 -0.332 0.000 2.316 703 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 703 L C 1.964 178.512 176.870 -0.536 0.000 1.070 703 L CA 0.290 54.840 54.840 -0.483 0.000 0.820 703 L CB -0.141 41.496 42.059 -0.702 0.000 0.992 703 L HN 0.227 nan 8.230 nan 0.000 0.466 704 H N -0.916 117.951 119.070 -0.337 0.000 2.639 704 H HA 0.274 4.830 4.556 -0.000 0.000 0.267 704 H C 1.661 176.869 175.328 -0.201 0.000 0.958 704 H CA 0.877 56.724 56.048 -0.336 0.000 1.221 704 H CB 0.941 30.333 29.762 -0.618 0.000 1.446 704 H HN 0.344 nan 8.280 nan 0.000 0.512 705 G N 0.939 109.693 108.800 -0.077 0.000 2.176 705 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 705 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 705 G C 0.385 175.297 174.900 0.021 0.000 0.986 705 G CA 0.393 45.480 45.100 -0.022 0.000 0.643 705 G HN 0.521 nan 8.290 nan 0.000 0.522 706 V N -1.867 118.083 119.914 0.059 0.000 3.141 706 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 706 V C 0.950 177.172 176.094 0.215 0.000 1.157 706 V CA -0.693 61.676 62.300 0.116 0.000 1.041 706 V CB 1.504 33.404 31.823 0.127 0.000 1.071 706 V HN 1.659 nan 8.190 nan 0.000 0.441 707 V N -0.053 119.966 119.914 0.175 0.000 2.811 707 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 707 V C 0.536 176.756 176.094 0.209 0.000 1.063 707 V CA -0.485 61.918 62.300 0.171 0.000 1.088 707 V CB 0.721 32.586 31.823 0.069 0.000 0.982 707 V HN 1.118 nan 8.190 nan 0.000 0.485 708 R N 5.889 126.444 120.500 0.092 0.000 2.404 708 R HA 0.308 4.648 4.340 -0.000 0.000 0.315 708 R C -2.191 173.945 176.300 -0.272 0.000 1.032 708 R CA -1.317 54.561 56.100 -0.371 0.000 0.992 708 R CB 0.441 30.441 30.300 -0.500 0.000 0.959 708 R HN 0.771 nan 8.270 nan 0.000 0.428 709 P HA 0.076 nan 4.420 nan 0.000 0.272 709 P C -0.931 176.262 177.300 -0.179 0.000 1.223 709 P CA 0.084 63.092 63.100 -0.152 0.000 0.784 709 P CB 0.940 32.584 31.700 -0.093 0.000 0.923 710 L N 0.556 121.707 121.223 -0.121 0.000 2.409 710 L HA 0.342 4.682 4.340 -0.000 0.000 0.262 710 L C 0.665 177.495 176.870 -0.066 0.000 0.992 710 L CA -0.948 53.827 54.840 -0.109 0.000 0.817 710 L CB 2.001 43.989 42.059 -0.118 0.000 1.350 710 L HN 0.288 nan 8.230 nan 0.000 0.411 711 S N 1.191 116.858 115.700 -0.056 0.000 2.592 711 S HA 0.504 4.974 4.470 -0.000 0.000 0.256 711 S C 0.042 174.632 174.600 -0.017 0.000 1.369 711 S CA -0.400 57.780 58.200 -0.033 0.000 0.984 711 S CB 0.222 63.404 63.200 -0.029 0.000 0.919 711 S HN 0.503 nan 8.310 nan 0.000 0.576 712 L N 0.000 121.218 121.223 -0.009 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.841 54.840 0.001 0.000 0.813 712 L CB 0.000 42.065 42.059 0.010 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502