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 2vut_1_M DATA FIRST_RESID 670 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 670 T HA 0.000 nan 4.350 nan 0.000 0.228 670 T C 0.000 174.499 174.700 -0.334 0.000 1.109 670 T CA 0.000 61.802 62.100 -0.497 0.000 1.349 670 T CB 0.000 68.358 68.868 -0.851 0.000 0.612 671 T N 0.433 114.806 114.554 -0.303 0.000 2.982 671 T HA 0.533 4.883 4.350 -0.000 0.000 0.321 671 T C -0.617 174.158 174.700 0.124 0.000 1.229 671 T CA -0.536 61.604 62.100 0.067 0.000 1.044 671 T CB 1.583 70.527 68.868 0.127 0.000 1.184 671 T HN 1.070 nan 8.240 nan 0.000 0.477 672 C N 3.806 123.292 119.300 0.309 0.000 2.648 672 C HA 0.293 4.753 4.460 -0.000 0.000 0.415 672 C C 2.327 177.261 174.990 -0.093 0.000 1.366 672 C CA 0.588 59.709 59.018 0.170 0.000 1.756 672 C CB -1.007 26.798 27.740 0.107 0.000 2.549 672 C HN 1.078 nan 8.230 nan 0.000 0.597 673 T N 2.361 116.858 114.554 -0.095 0.000 2.962 673 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 673 T C 1.580 175.976 174.700 -0.505 0.000 1.088 673 T CA 1.740 63.747 62.100 -0.155 0.000 1.127 673 T CB -0.323 68.525 68.868 -0.032 0.000 0.883 673 T HN 0.875 nan 8.240 nan 0.000 0.493 674 N N 0.602 119.003 118.700 -0.499 0.000 2.322 674 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 674 N C 2.022 177.066 175.510 -0.777 0.000 1.037 674 N CA 1.462 54.202 53.050 -0.516 0.000 0.869 674 N CB 0.124 38.472 38.487 -0.232 0.000 1.036 674 N HN 0.622 nan 8.380 nan 0.000 0.439 675 C N -1.028 117.942 119.300 -0.551 0.000 2.906 675 C HA 0.469 4.929 4.460 -0.000 0.000 0.274 675 C C 0.521 175.409 174.990 -0.170 0.000 1.257 675 C CA -0.510 58.317 59.018 -0.319 0.000 1.695 675 C CB -1.866 25.793 27.740 -0.134 0.000 1.958 675 C HN 0.446 nan 8.230 nan 0.000 0.619 676 F N 0.872 120.857 119.950 0.058 0.000 3.034 676 F HA -0.176 4.351 4.527 -0.000 0.000 0.286 676 F C 0.898 176.750 175.800 0.087 0.000 0.804 676 F CA 1.181 59.224 58.000 0.070 0.000 1.161 676 F CB -2.758 36.267 39.000 0.042 0.000 1.317 676 F HN 0.495 nan 8.300 nan 0.000 0.453 677 T N -0.396 114.256 114.554 0.164 0.000 2.828 677 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 677 T C 1.086 175.928 174.700 0.236 0.000 1.019 677 T CA 0.390 62.572 62.100 0.137 0.000 1.031 677 T CB 1.239 70.126 68.868 0.032 0.000 1.001 677 T HN 0.459 nan 8.240 nan 0.000 0.531 678 Q N 0.395 120.319 119.800 0.206 0.000 2.245 678 Q HA 0.167 4.507 4.340 -0.000 0.000 0.250 678 Q C -0.124 176.016 176.000 0.234 0.000 0.830 678 Q CA 0.035 56.041 55.803 0.338 0.000 0.950 678 Q CB 0.999 29.877 28.738 0.234 0.000 1.124 678 Q HN 0.537 nan 8.270 nan 0.000 0.502 679 T N 1.308 115.886 114.554 0.040 0.000 2.743 679 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 679 T C -0.478 174.084 174.700 -0.230 0.000 0.972 679 T CA -0.052 62.012 62.100 -0.060 0.000 0.967 679 T CB 1.508 70.361 68.868 -0.026 0.000 0.926 679 T HN -0.033 nan 8.240 nan 0.000 0.459 680 T N 2.910 117.231 114.554 -0.387 0.000 3.047 680 T HA 0.417 4.767 4.350 -0.000 0.000 0.340 680 T C -1.914 172.529 174.700 -0.428 0.000 1.421 680 T CA -1.214 60.602 62.100 -0.474 0.000 1.090 680 T CB 1.644 70.062 68.868 -0.750 0.000 1.292 680 T HN 0.285 nan 8.240 nan 0.000 0.480 681 P HA 0.217 nan 4.420 nan 0.000 0.229 681 P C -0.041 177.152 177.300 -0.179 0.000 1.160 681 P CA 0.256 63.248 63.100 -0.180 0.000 0.777 681 P CB 0.215 31.846 31.700 -0.114 0.000 0.814 682 L N -0.940 120.129 121.223 -0.257 0.000 2.580 682 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 682 L C -1.731 175.032 176.870 -0.178 0.000 0.955 682 L CA -1.126 53.623 54.840 -0.153 0.000 0.886 682 L CB 1.232 43.250 42.059 -0.068 0.000 1.263 682 L HN -0.194 nan 8.230 nan 0.000 0.406 683 W N 5.432 126.733 121.300 0.002 0.000 2.272 683 W HA 0.674 5.334 4.660 -0.000 0.000 0.318 683 W C 0.583 177.102 176.519 -0.000 0.000 1.255 683 W CA -0.282 57.063 57.345 0.000 0.000 1.200 683 W CB 1.163 30.624 29.460 0.002 0.000 1.170 683 W HN 0.435 nan 8.180 nan 0.000 0.549 684 R N 1.483 122.160 120.500 0.295 0.000 3.084 684 R HA 0.795 5.135 4.340 -0.000 0.000 0.234 684 R C -0.509 175.880 176.300 0.149 0.000 1.433 684 R CA -1.248 54.950 56.100 0.163 0.000 1.053 684 R CB 2.022 32.382 30.300 0.100 0.000 1.449 684 R HN 0.586 nan 8.270 nan 0.000 0.505 685 R N -0.659 119.894 120.500 0.088 0.000 2.741 685 R HA 0.390 4.730 4.340 -0.000 0.000 0.274 685 R C -1.413 174.911 176.300 0.041 0.000 1.029 685 R CA -1.009 55.127 56.100 0.061 0.000 0.880 685 R CB 0.604 30.929 30.300 0.042 0.000 1.264 685 R HN 0.370 nan 8.270 nan 0.000 0.465 686 N N 0.126 118.843 118.700 0.030 0.000 2.482 686 N HA 0.301 5.041 4.740 -0.000 0.000 0.279 686 N C -2.054 173.466 175.510 0.017 0.000 1.182 686 N CA -2.030 51.034 53.050 0.023 0.000 0.969 686 N CB 1.241 39.740 38.487 0.020 0.000 1.201 686 N HN 0.413 nan 8.380 nan 0.000 0.523 687 P HA -0.075 nan 4.420 nan 0.000 0.225 687 P C 0.793 178.098 177.300 0.009 0.000 1.148 687 P CA 1.022 64.129 63.100 0.011 0.000 0.779 687 P CB 0.394 32.100 31.700 0.010 0.000 0.780 688 E N -0.691 119.515 120.200 0.010 0.000 2.481 688 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 688 E C 0.892 177.495 176.600 0.005 0.000 1.047 688 E CA 0.595 56.999 56.400 0.008 0.000 0.867 688 E CB -0.411 29.294 29.700 0.010 0.000 0.858 688 E HN 0.137 nan 8.360 nan 0.000 0.513 689 G N 1.271 110.074 108.800 0.005 0.000 2.131 689 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 689 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 689 G C -0.198 174.701 174.900 -0.003 0.000 0.990 689 G CA -0.105 44.995 45.100 0.000 0.000 0.671 689 G HN 0.169 nan 8.290 nan 0.000 0.521 690 Q N 0.955 120.758 119.800 0.005 0.000 2.294 690 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 690 Q C -2.215 173.793 176.000 0.013 0.000 0.955 690 Q CA -1.856 53.950 55.803 0.005 0.000 0.936 690 Q CB 1.875 30.619 28.738 0.010 0.000 1.188 690 Q HN 0.390 nan 8.270 nan 0.000 0.420 691 P HA 0.194 nan 4.420 nan 0.000 0.276 691 P C -0.669 176.698 177.300 0.112 0.000 1.235 691 P CA 0.040 63.159 63.100 0.032 0.000 0.772 691 P CB 0.915 32.554 31.700 -0.102 0.000 0.871 692 L N 3.094 124.435 121.223 0.197 0.000 2.388 692 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 692 L C 1.105 178.134 176.870 0.266 0.000 0.998 692 L CA -1.081 53.867 54.840 0.179 0.000 0.817 692 L CB 2.057 44.168 42.059 0.086 0.000 1.338 692 L HN 0.523 nan 8.230 nan 0.000 0.414 693 C N -0.884 118.492 119.300 0.127 0.000 2.640 693 C HA 0.100 4.560 4.460 -0.000 0.000 0.330 693 C C 1.816 176.757 174.990 -0.082 0.000 1.416 693 C CA -0.442 58.505 59.018 -0.119 0.000 2.396 693 C CB 0.125 27.735 27.740 -0.217 0.000 2.330 693 C HN 1.025 nan 8.230 nan 0.000 0.704 694 N N 0.409 119.009 118.700 -0.167 0.000 2.043 694 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 694 N C 1.942 177.434 175.510 -0.031 0.000 1.037 694 N CA 1.709 54.707 53.050 -0.087 0.000 0.851 694 N CB -0.270 38.147 38.487 -0.116 0.000 1.027 694 N HN 0.863 nan 8.380 nan 0.000 0.422 695 A N 0.803 123.598 122.820 -0.042 0.000 1.865 695 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 695 A C 2.768 180.384 177.584 0.054 0.000 1.191 695 A CA 1.478 53.520 52.037 0.009 0.000 0.623 695 A CB -1.103 17.883 19.000 -0.024 0.000 0.826 695 A HN 0.606 nan 8.150 nan 0.000 0.444 696 C N -1.185 118.120 119.300 0.009 0.000 2.432 696 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 696 C C 3.025 178.069 174.990 0.091 0.000 1.249 696 C CA 0.719 59.750 59.018 0.022 0.000 1.725 696 C CB -1.609 26.114 27.740 -0.028 0.000 2.028 696 C HN 0.713 nan 8.230 nan 0.000 0.477 697 G N -0.103 108.737 108.800 0.068 0.000 2.408 697 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 697 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 697 G C 1.527 176.468 174.900 0.069 0.000 1.150 697 G CA 0.733 45.875 45.100 0.070 0.000 0.776 697 G HN 0.456 nan 8.290 nan 0.000 0.542 698 L N -0.406 120.856 121.223 0.065 0.000 2.093 698 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 698 L C 2.411 179.303 176.870 0.037 0.000 1.085 698 L CA 1.432 56.292 54.840 0.033 0.000 0.755 698 L CB -0.553 41.521 42.059 0.026 0.000 0.904 698 L HN 0.215 nan 8.230 nan 0.000 0.435 699 F N -0.538 119.408 119.950 -0.008 0.000 2.102 699 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 699 F C 2.181 177.999 175.800 0.030 0.000 1.105 699 F CA 1.912 59.941 58.000 0.049 0.000 1.239 699 F CB -0.391 38.665 39.000 0.094 0.000 0.991 699 F HN 0.193 nan 8.300 nan 0.000 0.474 700 L N 1.095 122.473 121.223 0.258 0.000 2.042 700 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 700 L C 2.413 179.273 176.870 -0.017 0.000 1.076 700 L CA 2.183 57.110 54.840 0.146 0.000 0.749 700 L CB -1.179 40.959 42.059 0.133 0.000 0.893 700 L HN 0.233 nan 8.230 nan 0.000 0.432 701 K N -0.633 119.742 120.400 -0.041 0.000 2.032 701 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 701 K C 2.025 178.521 176.600 -0.174 0.000 1.048 701 K CA 2.108 58.346 56.287 -0.082 0.000 0.927 701 K CB -0.226 32.237 32.500 -0.063 0.000 0.712 701 K HN 0.471 nan 8.250 nan 0.000 0.441 702 L N -0.564 120.466 121.223 -0.321 0.000 2.068 702 L HA -0.118 4.222 4.340 -0.000 0.000 0.204 702 L C 2.333 178.829 176.870 -0.623 0.000 1.076 702 L CA 0.928 55.449 54.840 -0.532 0.000 0.753 702 L CB -0.531 41.042 42.059 -0.808 0.000 0.910 702 L HN 0.329 nan 8.230 nan 0.000 0.439 703 H N -0.850 117.996 119.070 -0.374 0.000 2.582 703 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 703 H C 1.741 176.958 175.328 -0.185 0.000 0.962 703 H CA 0.912 56.742 56.048 -0.363 0.000 1.230 703 H CB 0.797 30.124 29.762 -0.726 0.000 1.445 703 H HN 0.418 nan 8.280 nan 0.000 0.528 704 G N 0.979 109.749 108.800 -0.050 0.000 2.175 704 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 704 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 704 G C 0.404 175.351 174.900 0.079 0.000 0.982 704 G CA 0.441 45.550 45.100 0.015 0.000 0.641 704 G HN 0.518 nan 8.290 nan 0.000 0.527 705 V N -1.521 118.491 119.914 0.164 0.000 2.914 705 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 705 V C 0.976 177.258 176.094 0.314 0.000 1.084 705 V CA -0.796 61.628 62.300 0.207 0.000 0.963 705 V CB 1.628 33.570 31.823 0.197 0.000 1.025 705 V HN 1.684 nan 8.190 nan 0.000 0.432 706 V N 0.613 120.630 119.914 0.172 0.000 2.788 706 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 706 V C 0.676 176.771 176.094 0.001 0.000 1.069 706 V CA -0.279 62.083 62.300 0.102 0.000 1.173 706 V CB 0.125 31.962 31.823 0.024 0.000 0.925 706 V HN 1.163 nan 8.190 nan 0.000 0.492 707 R N 6.518 126.906 120.500 -0.188 0.000 2.446 707 R HA 0.256 4.596 4.340 -0.000 0.000 0.314 707 R C -2.130 173.931 176.300 -0.398 0.000 1.003 707 R CA -1.205 54.476 56.100 -0.698 0.000 1.018 707 R CB 0.357 30.290 30.300 -0.611 0.000 0.945 707 R HN 0.797 nan 8.270 nan 0.000 0.419 708 P HA 0.044 nan 4.420 nan 0.000 0.271 708 P C -0.774 176.425 177.300 -0.170 0.000 1.216 708 P CA 0.128 63.115 63.100 -0.188 0.000 0.776 708 P CB 0.905 32.526 31.700 -0.131 0.000 0.881 709 L N 1.633 122.796 121.223 -0.100 0.000 2.334 709 L HA 0.397 4.737 4.340 -0.000 0.000 0.270 709 L C 1.369 178.215 176.870 -0.040 0.000 1.018 709 L CA -0.839 53.959 54.840 -0.070 0.000 0.811 709 L CB 1.573 43.610 42.059 -0.038 0.000 1.271 709 L HN 0.437 nan 8.230 nan 0.000 0.443 710 S N 0.814 116.497 115.700 -0.030 0.000 2.640 710 S HA 0.656 5.126 4.470 -0.000 0.000 0.262 710 S C 0.014 174.612 174.600 -0.003 0.000 1.232 710 S CA -0.700 57.490 58.200 -0.017 0.000 0.988 710 S CB 1.010 64.200 63.200 -0.016 0.000 1.034 710 S HN 0.568 nan 8.310 nan 0.000 0.569 711 L N 0.000 121.222 121.223 -0.002 0.000 2.949 711 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 711 L CA 0.000 54.842 54.840 0.004 0.000 0.813 711 L CB 0.000 42.065 42.059 0.009 0.000 0.961 711 L HN 0.000 nan 8.230 nan 0.000 0.502