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_K DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL S 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 0.000 174.465 174.700 -0.391 0.000 1.109 671 T CA 0.000 61.772 62.100 -0.547 0.000 1.349 671 T CB 0.000 68.112 68.868 -1.261 0.000 0.612 672 T N 1.323 115.722 114.554 -0.260 0.000 2.881 672 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 672 T C -0.024 174.730 174.700 0.090 0.000 1.000 672 T CA -0.604 61.524 62.100 0.045 0.000 0.978 672 T CB 1.362 70.293 68.868 0.105 0.000 0.997 672 T HN 1.111 nan 8.240 nan 0.000 0.443 673 C N 3.759 123.229 119.300 0.282 0.000 2.651 673 C HA 0.151 4.611 4.460 -0.000 0.000 0.410 673 C C 2.260 177.174 174.990 -0.127 0.000 1.372 673 C CA 0.278 59.402 59.018 0.176 0.000 1.707 673 C CB -1.119 26.719 27.740 0.164 0.000 2.501 673 C HN 1.042 nan 8.230 nan 0.000 0.598 674 T N 4.280 118.752 114.554 -0.136 0.000 2.778 674 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 674 T C 1.941 176.317 174.700 -0.541 0.000 1.050 674 T CA 2.056 64.002 62.100 -0.256 0.000 1.137 674 T CB -0.253 68.547 68.868 -0.113 0.000 0.860 674 T HN 0.856 nan 8.240 nan 0.000 0.468 675 N N 0.764 119.212 118.700 -0.420 0.000 2.178 675 N HA -0.065 4.675 4.740 -0.000 0.000 0.189 675 N C 2.148 177.329 175.510 -0.549 0.000 1.048 675 N CA 1.717 54.520 53.050 -0.412 0.000 0.855 675 N CB -0.377 37.992 38.487 -0.196 0.000 1.028 675 N HN 0.563 nan 8.380 nan 0.000 0.441 676 C N -1.239 117.857 119.300 -0.340 0.000 2.696 676 C HA 0.461 4.921 4.460 -0.000 0.000 0.264 676 C C 0.688 175.717 174.990 0.065 0.000 1.288 676 C CA -0.512 58.437 59.018 -0.115 0.000 1.717 676 C CB -2.004 25.714 27.740 -0.036 0.000 1.893 676 C HN 0.422 nan 8.230 nan 0.000 0.577 677 F N 0.699 120.682 119.950 0.055 0.000 3.043 677 F HA -0.177 4.350 4.527 -0.000 0.000 0.290 677 F C 0.779 176.630 175.800 0.085 0.000 0.844 677 F CA 0.967 59.008 58.000 0.067 0.000 1.184 677 F CB -2.556 36.468 39.000 0.040 0.000 1.246 677 F HN 0.458 nan 8.300 nan 0.000 0.536 678 T N -0.375 114.294 114.554 0.191 0.000 2.882 678 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 678 T C 0.909 175.767 174.700 0.262 0.000 1.014 678 T CA 0.113 62.310 62.100 0.162 0.000 1.049 678 T CB 1.442 70.342 68.868 0.054 0.000 1.001 678 T HN 0.439 nan 8.240 nan 0.000 0.525 679 Q N 0.762 120.698 119.800 0.226 0.000 2.164 679 Q HA 0.198 4.538 4.340 -0.000 0.000 0.226 679 Q C -0.412 175.740 176.000 0.253 0.000 0.813 679 Q CA -0.015 55.987 55.803 0.332 0.000 0.978 679 Q CB 1.217 30.084 28.738 0.215 0.000 1.149 679 Q HN 0.531 nan 8.270 nan 0.000 0.489 680 T N 0.741 115.341 114.554 0.076 0.000 2.842 680 T HA 0.431 4.781 4.350 -0.000 0.000 0.308 680 T C -0.709 173.882 174.700 -0.181 0.000 1.041 680 T CA -0.189 61.899 62.100 -0.021 0.000 0.964 680 T CB 1.568 70.434 68.868 -0.004 0.000 0.972 680 T HN -0.124 nan 8.240 nan 0.000 0.460 681 T N 2.763 117.114 114.554 -0.339 0.000 2.982 681 T HA 0.448 4.798 4.350 -0.000 0.000 0.321 681 T C -1.853 172.603 174.700 -0.406 0.000 1.229 681 T CA -1.287 60.535 62.100 -0.464 0.000 1.044 681 T CB 1.468 69.845 68.868 -0.818 0.000 1.184 681 T HN 0.161 nan 8.240 nan 0.000 0.477 682 P HA 0.200 nan 4.420 nan 0.000 0.218 682 P C -0.161 177.024 177.300 -0.190 0.000 1.149 682 P CA 0.529 63.523 63.100 -0.177 0.000 0.817 682 P CB 0.249 31.877 31.700 -0.120 0.000 0.785 683 L N -2.272 118.786 121.223 -0.276 0.000 2.513 683 L HA 0.441 4.781 4.340 -0.000 0.000 0.261 683 L C -1.689 175.015 176.870 -0.277 0.000 0.945 683 L CA -0.965 53.759 54.840 -0.194 0.000 0.848 683 L CB 1.476 43.488 42.059 -0.079 0.000 1.334 683 L HN -0.168 nan 8.230 nan 0.000 0.407 684 W N 4.029 125.330 121.300 0.001 0.000 2.365 684 W HA 0.581 5.241 4.660 -0.000 0.000 0.316 684 W C -0.057 176.460 176.519 -0.002 0.000 1.164 684 W CA -0.394 56.950 57.345 -0.001 0.000 1.204 684 W CB 1.292 30.752 29.460 -0.001 0.000 1.213 684 W HN 0.250 nan 8.180 nan 0.000 0.539 685 R N 2.857 123.519 120.500 0.269 0.000 2.393 685 R HA 0.371 4.711 4.340 -0.000 0.000 0.315 685 R C 0.382 176.765 176.300 0.138 0.000 0.952 685 R CA -1.093 55.097 56.100 0.150 0.000 0.842 685 R CB 2.029 32.380 30.300 0.086 0.000 1.163 685 R HN 0.498 nan 8.270 nan 0.000 0.450 686 R N 1.798 122.354 120.500 0.094 0.000 3.064 686 R HA 0.087 4.427 4.340 -0.000 0.000 0.280 686 R C -0.396 175.932 176.300 0.046 0.000 1.182 686 R CA 0.366 56.502 56.100 0.059 0.000 1.155 686 R CB 0.447 30.770 30.300 0.039 0.000 1.112 686 R HN 0.671 nan 8.270 nan 0.000 0.564 687 N N -1.658 117.059 118.700 0.028 0.000 2.405 687 N HA 0.208 4.948 4.740 -0.000 0.000 0.274 687 N C -2.431 173.087 175.510 0.014 0.000 1.170 687 N CA -1.498 51.565 53.050 0.022 0.000 0.848 687 N CB 2.377 40.874 38.487 0.018 0.000 1.629 687 N HN 0.299 nan 8.380 nan 0.000 0.481 688 P HA -0.105 nan 4.420 nan 0.000 0.231 688 P C -0.209 177.095 177.300 0.007 0.000 1.154 688 P CA 1.229 64.335 63.100 0.009 0.000 0.762 688 P CB 0.118 31.824 31.700 0.010 0.000 0.790 689 E N -0.822 119.382 120.200 0.006 0.000 2.887 689 E HA 0.223 4.573 4.350 -0.000 0.000 0.206 689 E C 0.408 177.008 176.600 -0.000 0.000 0.983 689 E CA -0.134 56.268 56.400 0.003 0.000 1.141 689 E CB -0.483 29.219 29.700 0.003 0.000 1.061 689 E HN 0.045 nan 8.360 nan 0.000 0.468 690 G N 2.360 111.160 108.800 0.000 0.000 2.323 690 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 690 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 690 G C -0.108 174.786 174.900 -0.010 0.000 1.040 690 G CA 0.689 45.786 45.100 -0.005 0.000 0.942 690 G HN 0.398 nan 8.290 nan 0.000 0.506 691 Q N -0.552 119.247 119.800 -0.003 0.000 2.266 691 Q HA 0.469 4.809 4.340 -0.000 0.000 0.261 691 Q C -2.596 173.407 176.000 0.004 0.000 0.985 691 Q CA -2.058 53.741 55.803 -0.007 0.000 0.873 691 Q CB 2.179 30.915 28.738 -0.004 0.000 1.306 691 Q HN 0.168 nan 8.270 nan 0.000 0.447 692 P HA 0.280 nan 4.420 nan 0.000 0.286 692 P C -1.118 176.253 177.300 0.117 0.000 1.269 692 P CA -0.039 63.081 63.100 0.032 0.000 0.787 692 P CB 0.681 32.316 31.700 -0.110 0.000 0.920 693 L N 2.811 124.168 121.223 0.222 0.000 2.431 693 L HA 0.433 4.772 4.340 -0.000 0.000 0.266 693 L C 0.459 177.469 176.870 0.234 0.000 0.978 693 L CA -1.096 53.850 54.840 0.177 0.000 0.822 693 L CB 1.957 44.069 42.059 0.090 0.000 1.310 693 L HN 0.519 nan 8.230 nan 0.000 0.409 694 C N 0.180 119.541 119.300 0.101 0.000 2.705 694 C HA 0.162 4.622 4.460 -0.000 0.000 0.382 694 C C 1.870 176.797 174.990 -0.105 0.000 1.322 694 C CA -0.337 58.585 59.018 -0.160 0.000 2.290 694 C CB 0.384 27.989 27.740 -0.225 0.000 2.650 694 C HN 1.013 nan 8.230 nan 0.000 0.695 695 N N 1.408 119.996 118.700 -0.187 0.000 2.037 695 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 695 N C 1.871 177.357 175.510 -0.039 0.000 1.034 695 N CA 2.840 55.829 53.050 -0.101 0.000 0.861 695 N CB -0.500 37.907 38.487 -0.133 0.000 1.039 695 N HN 0.916 nan 8.380 nan 0.000 0.427 696 A N 0.043 122.836 122.820 -0.046 0.000 1.841 696 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 696 A C 2.790 180.413 177.584 0.065 0.000 1.199 696 A CA 1.836 53.880 52.037 0.012 0.000 0.621 696 A CB -1.383 17.610 19.000 -0.012 0.000 0.835 696 A HN 0.592 nan 8.150 nan 0.000 0.445 697 C N -0.986 118.327 119.300 0.021 0.000 2.393 697 C HA -0.068 4.392 4.460 -0.000 0.000 0.276 697 C C 3.031 178.083 174.990 0.103 0.000 1.215 697 C CA 0.820 59.860 59.018 0.037 0.000 1.743 697 C CB -1.828 25.900 27.740 -0.020 0.000 2.044 697 C HN 0.747 nan 8.230 nan 0.000 0.464 698 G N 0.039 108.880 108.800 0.068 0.000 2.446 698 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 698 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 698 G C 1.496 176.438 174.900 0.070 0.000 1.168 698 G CA 1.080 46.221 45.100 0.068 0.000 0.771 698 G HN 0.451 nan 8.290 nan 0.000 0.551 699 L N -0.141 121.118 121.223 0.060 0.000 2.012 699 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 699 L C 2.462 179.355 176.870 0.038 0.000 1.073 699 L CA 1.809 56.667 54.840 0.030 0.000 0.748 699 L CB -0.892 41.181 42.059 0.024 0.000 0.891 699 L HN 0.239 nan 8.230 nan 0.000 0.431 700 F N -0.296 119.652 119.950 -0.003 0.000 2.027 700 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 700 F C 2.318 178.137 175.800 0.032 0.000 1.129 700 F CA 2.292 60.330 58.000 0.063 0.000 1.195 700 F CB -0.704 38.354 39.000 0.097 0.000 0.960 700 F HN 0.195 nan 8.300 nan 0.000 0.485 701 L N 1.197 122.609 121.223 0.314 0.000 2.043 701 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 701 L C 2.447 179.311 176.870 -0.010 0.000 1.075 701 L CA 2.408 57.355 54.840 0.178 0.000 0.752 701 L CB -1.056 41.104 42.059 0.168 0.000 0.891 701 L HN 0.333 nan 8.230 nan 0.000 0.432 702 K N -0.847 119.527 120.400 -0.043 0.000 2.148 702 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 702 K C 1.856 178.351 176.600 -0.175 0.000 1.050 702 K CA 1.617 57.854 56.287 -0.083 0.000 0.942 702 K CB -0.094 32.370 32.500 -0.061 0.000 0.724 702 K HN 0.497 nan 8.250 nan 0.000 0.446 703 L N -0.821 120.201 121.223 -0.336 0.000 2.298 703 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 703 L C 1.863 178.347 176.870 -0.643 0.000 1.084 703 L CA 0.289 54.810 54.840 -0.531 0.000 0.816 703 L CB -0.197 41.392 42.059 -0.783 0.000 0.967 703 L HN 0.231 nan 8.230 nan 0.000 0.460 704 H N -0.782 118.087 119.070 -0.334 0.000 2.855 704 H HA 0.276 4.832 4.556 -0.000 0.000 0.259 704 H C 1.712 176.937 175.328 -0.172 0.000 0.972 704 H CA 0.920 56.763 56.048 -0.341 0.000 1.213 704 H CB 1.244 30.579 29.762 -0.711 0.000 1.451 704 H HN 0.326 nan 8.280 nan 0.000 0.484 705 G N 0.972 109.760 108.800 -0.021 0.000 2.232 705 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 705 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 705 G C 0.448 175.406 174.900 0.095 0.000 0.996 705 G CA 0.354 45.474 45.100 0.033 0.000 0.626 705 G HN 0.493 nan 8.290 nan 0.000 0.509 706 V N -0.962 119.067 119.914 0.190 0.000 3.113 706 V HA 0.919 5.039 4.120 -0.000 0.000 0.316 706 V C 1.045 177.343 176.094 0.341 0.000 1.125 706 V CA -0.663 61.779 62.300 0.237 0.000 1.026 706 V CB 1.514 33.474 31.823 0.229 0.000 1.080 706 V HN 1.624 nan 8.190 nan 0.000 0.444 707 V N -0.172 119.847 119.914 0.176 0.000 2.740 707 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 707 V C 0.567 176.608 176.094 -0.087 0.000 1.054 707 V CA -0.472 61.877 62.300 0.082 0.000 1.106 707 V CB 0.453 32.281 31.823 0.007 0.000 0.957 707 V HN 1.132 nan 8.190 nan 0.000 0.486 708 R N 6.454 126.760 120.500 -0.324 0.000 2.458 708 R HA 0.284 4.624 4.340 -0.000 0.000 0.303 708 R C -2.127 173.886 176.300 -0.477 0.000 1.013 708 R CA -1.171 54.374 56.100 -0.924 0.000 1.026 708 R CB 0.487 30.338 30.300 -0.749 0.000 0.948 708 R HN 0.783 nan 8.270 nan 0.000 0.417 709 P HA 0.107 nan 4.420 nan 0.000 0.274 709 P C -0.783 176.418 177.300 -0.165 0.000 1.237 709 P CA -0.040 62.933 63.100 -0.213 0.000 0.793 709 P CB 1.085 32.692 31.700 -0.155 0.000 0.977 710 L N -0.071 121.099 121.223 -0.088 0.000 2.251 710 L HA 0.629 4.969 4.340 -0.000 0.000 0.244 710 L C 0.380 177.235 176.870 -0.024 0.000 1.095 710 L CA -0.888 53.921 54.840 -0.052 0.000 0.910 710 L CB 1.392 43.437 42.059 -0.023 0.000 1.516 710 L HN 0.630 nan 8.230 nan 0.000 0.429 711 S N 0.000 115.695 115.700 -0.008 0.000 0.000 711 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 711 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 711 S CB 0.000 63.201 63.200 0.002 0.000 0.000 711 S HN 0.000 nan 8.310 nan 0.000 0.000