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_J 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 0.000 174.426 174.700 -0.457 0.000 1.109 671 T CA 0.000 61.692 62.100 -0.680 0.000 1.349 671 T CB 0.000 68.167 68.868 -1.169 0.000 0.612 672 T N 2.139 116.473 114.554 -0.365 0.000 3.109 672 T HA 0.423 4.773 4.350 -0.000 0.000 0.311 672 T C 0.034 174.835 174.700 0.168 0.000 1.011 672 T CA -0.681 61.454 62.100 0.058 0.000 1.026 672 T CB 1.303 70.226 68.868 0.092 0.000 1.047 672 T HN 1.142 nan 8.240 nan 0.000 0.448 673 C N 4.037 123.591 119.300 0.423 0.000 2.638 673 C HA 0.156 4.616 4.460 -0.000 0.000 0.410 673 C C 2.205 177.263 174.990 0.113 0.000 1.404 673 C CA 0.404 59.610 59.018 0.313 0.000 1.651 673 C CB -1.144 26.734 27.740 0.230 0.000 2.495 673 C HN 1.029 nan 8.230 nan 0.000 0.606 674 T N 4.586 119.178 114.554 0.064 0.000 2.803 674 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 674 T C 1.616 176.145 174.700 -0.284 0.000 1.052 674 T CA 2.283 64.392 62.100 0.016 0.000 1.136 674 T CB -0.307 68.580 68.868 0.033 0.000 0.864 674 T HN 0.888 nan 8.240 nan 0.000 0.467 675 N N 0.803 119.311 118.700 -0.319 0.000 2.143 675 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 675 N C 2.091 177.103 175.510 -0.830 0.000 1.058 675 N CA 1.693 54.461 53.050 -0.469 0.000 0.860 675 N CB -0.631 37.718 38.487 -0.231 0.000 1.044 675 N HN 0.537 nan 8.380 nan 0.000 0.445 676 C N -1.403 117.603 119.300 -0.490 0.000 2.562 676 C HA 0.382 4.842 4.460 -0.000 0.000 0.266 676 C C 0.301 175.170 174.990 -0.202 0.000 1.382 676 C CA -0.708 58.098 59.018 -0.353 0.000 1.742 676 C CB -2.081 25.567 27.740 -0.153 0.000 1.812 676 C HN 0.478 nan 8.230 nan 0.000 0.559 677 F N 0.686 120.668 119.950 0.053 0.000 3.080 677 F HA -0.136 4.391 4.527 -0.000 0.000 0.292 677 F C 0.670 176.520 175.800 0.082 0.000 0.891 677 F CA 1.115 59.154 58.000 0.065 0.000 1.086 677 F CB -2.751 36.272 39.000 0.038 0.000 1.095 677 F HN 0.498 nan 8.300 nan 0.000 0.633 678 T N -0.612 114.069 114.554 0.211 0.000 2.922 678 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 678 T C 0.852 175.721 174.700 0.281 0.000 1.005 678 T CA -0.037 62.166 62.100 0.172 0.000 1.061 678 T CB 1.502 70.404 68.868 0.058 0.000 1.007 678 T HN 0.260 nan 8.240 nan 0.000 0.502 679 Q N 1.096 121.038 119.800 0.237 0.000 2.149 679 Q HA 0.300 4.640 4.340 -0.000 0.000 0.221 679 Q C -0.473 175.690 176.000 0.271 0.000 0.807 679 Q CA -0.047 55.963 55.803 0.346 0.000 1.000 679 Q CB 1.361 30.232 28.738 0.221 0.000 1.157 679 Q HN 0.546 nan 8.270 nan 0.000 0.487 680 T N 0.294 114.907 114.554 0.098 0.000 2.847 680 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 680 T C -0.836 173.766 174.700 -0.163 0.000 0.998 680 T CA -0.465 61.634 62.100 -0.002 0.000 0.967 680 T CB 1.638 70.509 68.868 0.005 0.000 0.954 680 T HN -0.055 nan 8.240 nan 0.000 0.441 681 T N 2.909 117.291 114.554 -0.287 0.000 3.087 681 T HA 0.412 4.762 4.350 -0.000 0.000 0.351 681 T C -1.833 172.645 174.700 -0.369 0.000 1.520 681 T CA -1.068 60.782 62.100 -0.417 0.000 1.111 681 T CB 1.604 70.009 68.868 -0.771 0.000 1.353 681 T HN 0.299 nan 8.240 nan 0.000 0.481 682 P HA 0.189 nan 4.420 nan 0.000 0.223 682 P C -0.039 177.158 177.300 -0.172 0.000 1.151 682 P CA 0.374 63.376 63.100 -0.164 0.000 0.787 682 P CB 0.280 31.914 31.700 -0.110 0.000 0.788 683 L N -1.306 119.755 121.223 -0.269 0.000 2.588 683 L HA 0.439 4.779 4.340 -0.000 0.000 0.263 683 L C -1.926 174.793 176.870 -0.252 0.000 0.935 683 L CA -1.052 53.679 54.840 -0.182 0.000 0.891 683 L CB 1.257 43.269 42.059 -0.079 0.000 1.318 683 L HN -0.201 nan 8.230 nan 0.000 0.409 684 W N 5.412 126.716 121.300 0.006 0.000 2.345 684 W HA 0.627 5.287 4.660 -0.000 0.000 0.308 684 W C 0.541 177.063 176.519 0.005 0.000 1.273 684 W CA -0.167 57.182 57.345 0.007 0.000 1.243 684 W CB 0.954 30.419 29.460 0.008 0.000 1.260 684 W HN 0.374 nan 8.180 nan 0.000 0.509 685 R N 2.205 122.852 120.500 0.246 0.000 2.758 685 R HA 0.707 5.047 4.340 -0.000 0.000 0.265 685 R C -0.241 176.158 176.300 0.165 0.000 1.016 685 R CA -1.083 55.108 56.100 0.152 0.000 1.040 685 R CB 1.587 31.936 30.300 0.081 0.000 1.152 685 R HN 0.378 nan 8.270 nan 0.000 0.503 686 R N 0.700 121.262 120.500 0.103 0.000 2.686 686 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 686 R C -0.726 175.608 176.300 0.057 0.000 0.978 686 R CA -1.024 55.124 56.100 0.080 0.000 0.897 686 R CB 1.751 32.086 30.300 0.059 0.000 1.192 686 R HN 0.746 nan 8.270 nan 0.000 0.457 687 N N 1.667 120.397 118.700 0.050 0.000 2.317 687 N HA 0.112 4.852 4.740 -0.000 0.000 0.245 687 N C -2.042 173.485 175.510 0.030 0.000 1.294 687 N CA -1.077 51.996 53.050 0.039 0.000 0.924 687 N CB 0.119 38.628 38.487 0.036 0.000 1.186 687 N HN 0.183 nan 8.380 nan 0.000 0.495 688 P HA -0.180 nan 4.420 nan 0.000 0.229 688 P C 0.375 177.685 177.300 0.017 0.000 1.147 688 P CA 1.222 64.333 63.100 0.018 0.000 0.766 688 P CB 0.090 31.799 31.700 0.016 0.000 0.775 689 E N -1.809 118.402 120.200 0.019 0.000 2.330 689 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 689 E C 1.305 177.913 176.600 0.014 0.000 0.922 689 E CA 0.829 57.239 56.400 0.015 0.000 0.935 689 E CB 0.133 29.842 29.700 0.016 0.000 0.917 689 E HN 0.120 nan 8.360 nan 0.000 0.491 690 G N 0.935 109.747 108.800 0.019 0.000 2.227 690 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.168 690 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.168 690 G C -0.065 174.844 174.900 0.015 0.000 1.006 690 G CA -0.075 45.036 45.100 0.017 0.000 0.684 690 G HN 0.241 nan 8.290 nan 0.000 0.489 691 Q N 1.678 121.490 119.800 0.019 0.000 2.421 691 Q HA 0.336 4.676 4.340 -0.000 0.000 0.255 691 Q C -2.125 173.893 176.000 0.031 0.000 1.013 691 Q CA -1.076 54.736 55.803 0.016 0.000 0.895 691 Q CB 0.840 29.591 28.738 0.023 0.000 1.271 691 Q HN 0.269 nan 8.270 nan 0.000 0.460 692 P HA 0.051 nan 4.420 nan 0.000 0.271 692 P C -0.991 176.412 177.300 0.171 0.000 1.226 692 P CA 0.616 63.739 63.100 0.039 0.000 0.765 692 P CB 0.533 32.144 31.700 -0.148 0.000 0.835 693 L N 3.543 124.953 121.223 0.311 0.000 2.445 693 L HA 0.362 4.702 4.340 -0.000 0.000 0.262 693 L C 0.833 177.894 176.870 0.318 0.000 0.974 693 L CA -0.993 54.006 54.840 0.264 0.000 0.822 693 L CB 2.268 44.406 42.059 0.132 0.000 1.339 693 L HN 0.537 nan 8.230 nan 0.000 0.409 694 C N -0.062 119.302 119.300 0.105 0.000 2.633 694 C HA 0.189 4.649 4.460 -0.000 0.000 0.345 694 C C 1.783 176.690 174.990 -0.138 0.000 1.384 694 C CA -0.295 58.580 59.018 -0.237 0.000 2.418 694 C CB 0.238 27.806 27.740 -0.287 0.000 2.425 694 C HN 1.011 nan 8.230 nan 0.000 0.705 695 N N 0.758 119.328 118.700 -0.217 0.000 2.223 695 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 695 N C 1.716 177.194 175.510 -0.054 0.000 1.016 695 N CA 2.094 55.076 53.050 -0.114 0.000 0.863 695 N CB -0.309 38.094 38.487 -0.139 0.000 0.983 695 N HN 0.862 nan 8.380 nan 0.000 0.429 696 A N 0.242 123.023 122.820 -0.064 0.000 1.825 696 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 696 A C 2.685 180.296 177.584 0.045 0.000 1.206 696 A CA 1.531 53.563 52.037 -0.009 0.000 0.609 696 A CB -1.312 17.666 19.000 -0.037 0.000 0.851 696 A HN 0.539 nan 8.150 nan 0.000 0.445 697 C N -0.716 118.588 119.300 0.005 0.000 2.393 697 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 697 C C 3.018 178.064 174.990 0.094 0.000 1.215 697 C CA 0.758 59.795 59.018 0.032 0.000 1.743 697 C CB -1.874 25.852 27.740 -0.025 0.000 2.044 697 C HN 0.747 nan 8.230 nan 0.000 0.464 698 G N -0.051 108.783 108.800 0.056 0.000 2.513 698 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 698 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 698 G C 1.605 176.538 174.900 0.055 0.000 1.160 698 G CA 1.018 46.152 45.100 0.058 0.000 0.767 698 G HN 0.557 nan 8.290 nan 0.000 0.571 699 L N -1.059 120.193 121.223 0.049 0.000 2.005 699 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 699 L C 2.576 179.461 176.870 0.025 0.000 1.072 699 L CA 1.331 56.184 54.840 0.021 0.000 0.744 699 L CB -0.320 41.749 42.059 0.016 0.000 0.895 699 L HN 0.285 nan 8.230 nan 0.000 0.433 700 F N 0.231 120.165 119.950 -0.027 0.000 2.025 700 F HA -0.367 4.160 4.527 -0.000 0.000 0.297 700 F C 2.298 178.100 175.800 0.003 0.000 1.132 700 F CA 2.170 60.182 58.000 0.020 0.000 1.191 700 F CB -0.497 38.540 39.000 0.062 0.000 0.963 700 F HN 0.025 nan 8.300 nan 0.000 0.481 701 L N 1.182 122.575 121.223 0.284 0.000 2.021 701 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 701 L C 2.374 179.233 176.870 -0.018 0.000 1.074 701 L CA 2.541 57.474 54.840 0.154 0.000 0.760 701 L CB -1.132 41.015 42.059 0.146 0.000 0.889 701 L HN 0.241 nan 8.230 nan 0.000 0.433 702 K N -0.443 119.933 120.400 -0.040 0.000 2.103 702 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 702 K C 1.879 178.378 176.600 -0.167 0.000 1.048 702 K CA 1.996 58.236 56.287 -0.079 0.000 0.930 702 K CB -0.478 31.987 32.500 -0.059 0.000 0.716 702 K HN 0.516 nan 8.250 nan 0.000 0.444 703 L N -0.881 120.153 121.223 -0.314 0.000 2.127 703 L HA -0.042 4.298 4.340 -0.000 0.000 0.203 703 L C 1.760 178.267 176.870 -0.606 0.000 1.080 703 L CA 0.847 55.371 54.840 -0.526 0.000 0.768 703 L CB -0.369 41.201 42.059 -0.814 0.000 0.924 703 L HN 0.309 nan 8.230 nan 0.000 0.444 704 H N -1.128 117.743 119.070 -0.333 0.000 2.755 704 H HA 0.285 4.841 4.556 -0.000 0.000 0.273 704 H C 1.638 176.861 175.328 -0.175 0.000 1.055 704 H CA 0.776 56.631 56.048 -0.321 0.000 1.191 704 H CB 1.183 30.584 29.762 -0.601 0.000 1.536 704 H HN 0.372 nan 8.280 nan 0.000 0.529 705 G N 1.196 109.977 108.800 -0.033 0.000 2.336 705 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.233 705 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.233 705 G C 0.569 175.513 174.900 0.073 0.000 1.053 705 G CA 0.481 45.592 45.100 0.019 0.000 0.625 705 G HN 0.464 nan 8.290 nan 0.000 0.511 706 V N -0.192 119.808 119.914 0.142 0.000 2.994 706 V HA 0.893 5.013 4.120 -0.000 0.000 0.318 706 V C 1.197 177.489 176.094 0.330 0.000 1.085 706 V CA -0.671 61.752 62.300 0.205 0.000 0.998 706 V CB 1.550 33.495 31.823 0.203 0.000 1.063 706 V HN 1.592 nan 8.190 nan 0.000 0.447 707 V N 0.411 120.439 119.914 0.190 0.000 2.740 707 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 707 V C 0.653 176.751 176.094 0.008 0.000 1.054 707 V CA -0.522 61.849 62.300 0.119 0.000 1.106 707 V CB 0.231 32.066 31.823 0.021 0.000 0.957 707 V HN 1.147 nan 8.190 nan 0.000 0.486 708 R N 6.465 126.828 120.500 -0.228 0.000 2.399 708 R HA 0.262 4.602 4.340 -0.000 0.000 0.324 708 R C -2.081 173.918 176.300 -0.501 0.000 1.030 708 R CA -1.247 54.315 56.100 -0.897 0.000 0.984 708 R CB 0.338 30.138 30.300 -0.833 0.000 0.961 708 R HN 0.790 nan 8.270 nan 0.000 0.433 709 P HA 0.003 nan 4.420 nan 0.000 0.269 709 P C -0.891 176.289 177.300 -0.199 0.000 1.215 709 P CA 0.176 63.139 63.100 -0.229 0.000 0.780 709 P CB 0.887 32.494 31.700 -0.155 0.000 0.898 710 L N 0.941 122.090 121.223 -0.124 0.000 2.354 710 L HA 0.384 4.724 4.340 -0.000 0.000 0.264 710 L C 0.927 177.766 176.870 -0.051 0.000 1.008 710 L CA -0.951 53.835 54.840 -0.090 0.000 0.819 710 L CB 1.969 43.982 42.059 -0.077 0.000 1.339 710 L HN 0.406 nan 8.230 nan 0.000 0.420 711 S N 1.386 117.064 115.700 -0.037 0.000 2.600 711 S HA 0.772 5.242 4.470 -0.000 0.000 0.265 711 S C -0.198 174.399 174.600 -0.006 0.000 1.325 711 S CA -0.517 57.671 58.200 -0.020 0.000 1.002 711 S CB 0.986 64.177 63.200 -0.016 0.000 0.921 711 S HN 0.613 nan 8.310 nan 0.000 0.554 712 L N 0.000 121.222 121.223 -0.002 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.843 54.840 0.005 0.000 0.813 712 L CB 0.000 42.067 42.059 0.014 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502