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_I 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 0.000 174.509 174.700 -0.318 0.000 1.109 671 T CA 0.000 61.822 62.100 -0.463 0.000 1.349 671 T CB 0.000 68.331 68.868 -0.895 0.000 0.612 672 T N 0.425 114.756 114.554 -0.371 0.000 3.579 672 T HA 0.452 4.802 4.350 -0.000 0.000 0.360 672 T C -0.525 174.219 174.700 0.075 0.000 1.285 672 T CA -0.527 61.572 62.100 -0.002 0.000 1.127 672 T CB 1.229 70.145 68.868 0.081 0.000 1.244 672 T HN 1.092 nan 8.240 nan 0.000 0.476 673 C N 2.901 122.378 119.300 0.295 0.000 2.642 673 C HA 0.245 4.705 4.460 -0.000 0.000 0.420 673 C C 2.211 177.184 174.990 -0.028 0.000 1.349 673 C CA 0.556 59.692 59.018 0.197 0.000 1.821 673 C CB -0.459 27.372 27.740 0.151 0.000 2.637 673 C HN 1.019 nan 8.230 nan 0.000 0.605 674 T N 4.105 118.617 114.554 -0.071 0.000 2.995 674 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 674 T C 1.758 176.195 174.700 -0.438 0.000 1.091 674 T CA 1.555 63.567 62.100 -0.146 0.000 1.128 674 T CB -0.290 68.545 68.868 -0.056 0.000 0.891 674 T HN 0.860 nan 8.240 nan 0.000 0.492 675 N N 0.523 118.979 118.700 -0.407 0.000 2.272 675 N HA -0.074 4.666 4.740 -0.000 0.000 0.195 675 N C 2.056 177.116 175.510 -0.750 0.000 1.048 675 N CA 1.409 54.175 53.050 -0.472 0.000 0.912 675 N CB -0.030 38.324 38.487 -0.221 0.000 1.096 675 N HN 0.475 nan 8.380 nan 0.000 0.471 676 C N -0.597 118.450 119.300 -0.423 0.000 2.576 676 C HA 0.388 4.848 4.460 -0.000 0.000 0.267 676 C C 0.701 175.654 174.990 -0.061 0.000 1.364 676 C CA -0.556 58.324 59.018 -0.230 0.000 1.723 676 C CB -2.081 25.607 27.740 -0.087 0.000 1.778 676 C HN 0.601 nan 8.230 nan 0.000 0.572 677 F N 0.178 120.164 119.950 0.060 0.000 2.935 677 F HA -0.207 4.320 4.527 -0.000 0.000 0.317 677 F C 1.063 176.920 175.800 0.095 0.000 0.699 677 F CA 1.228 59.269 58.000 0.069 0.000 1.127 677 F CB -2.715 36.309 39.000 0.040 0.000 1.491 677 F HN 0.470 nan 8.300 nan 0.000 0.337 678 T N -0.150 114.529 114.554 0.207 0.000 2.855 678 T HA 0.203 4.553 4.350 -0.000 0.000 0.314 678 T C 1.086 175.959 174.700 0.287 0.000 1.077 678 T CA 0.702 62.909 62.100 0.178 0.000 1.095 678 T CB 1.069 69.982 68.868 0.076 0.000 0.987 678 T HN 0.486 nan 8.240 nan 0.000 0.546 679 Q N 0.590 120.543 119.800 0.256 0.000 2.185 679 Q HA 0.166 4.506 4.340 -0.000 0.000 0.234 679 Q C -0.202 175.988 176.000 0.317 0.000 0.819 679 Q CA 0.023 56.052 55.803 0.377 0.000 0.961 679 Q CB 1.071 29.945 28.738 0.226 0.000 1.140 679 Q HN 0.562 nan 8.270 nan 0.000 0.492 680 T N 0.858 115.482 114.554 0.116 0.000 2.756 680 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 680 T C -0.555 174.043 174.700 -0.170 0.000 0.985 680 T CA -0.092 62.009 62.100 0.002 0.000 0.955 680 T CB 1.556 70.429 68.868 0.008 0.000 0.930 680 T HN -0.098 nan 8.240 nan 0.000 0.451 681 T N 3.014 117.372 114.554 -0.327 0.000 3.047 681 T HA 0.417 4.767 4.350 -0.000 0.000 0.340 681 T C -1.904 172.540 174.700 -0.428 0.000 1.421 681 T CA -1.171 60.648 62.100 -0.468 0.000 1.090 681 T CB 1.654 70.029 68.868 -0.822 0.000 1.292 681 T HN 0.276 nan 8.240 nan 0.000 0.480 682 P HA 0.248 nan 4.420 nan 0.000 0.234 682 P C -0.134 177.041 177.300 -0.209 0.000 1.167 682 P CA 0.246 63.229 63.100 -0.194 0.000 0.763 682 P CB 0.218 31.842 31.700 -0.126 0.000 0.835 683 L N -1.540 119.481 121.223 -0.338 0.000 2.703 683 L HA 0.427 4.767 4.340 -0.000 0.000 0.257 683 L C -2.005 174.669 176.870 -0.327 0.000 0.923 683 L CA -0.689 54.009 54.840 -0.237 0.000 0.936 683 L CB 1.138 43.135 42.059 -0.103 0.000 1.482 683 L HN -0.228 nan 8.230 nan 0.000 0.432 684 W N 4.720 126.022 121.300 0.005 0.000 2.438 684 W HA 0.787 5.447 4.660 -0.000 0.000 0.324 684 W C 0.366 176.886 176.519 0.003 0.000 1.119 684 W CA -0.282 57.065 57.345 0.003 0.000 1.221 684 W CB 1.473 30.935 29.460 0.004 0.000 1.253 684 W HN 0.376 nan 8.180 nan 0.000 0.555 685 R N 1.170 121.816 120.500 0.243 0.000 3.029 685 R HA 0.733 5.073 4.340 -0.000 0.000 0.239 685 R C -0.427 175.954 176.300 0.135 0.000 1.351 685 R CA -1.274 54.910 56.100 0.139 0.000 1.052 685 R CB 1.725 32.074 30.300 0.082 0.000 1.354 685 R HN 0.387 nan 8.270 nan 0.000 0.499 686 R N 0.076 120.626 120.500 0.084 0.000 2.795 686 R HA 0.283 4.623 4.340 -0.000 0.000 0.275 686 R C -0.934 175.393 176.300 0.045 0.000 0.981 686 R CA -0.868 55.270 56.100 0.062 0.000 0.917 686 R CB 2.017 32.344 30.300 0.045 0.000 1.202 686 R HN 0.554 nan 8.270 nan 0.000 0.469 687 N N 1.587 120.309 118.700 0.036 0.000 2.518 687 N HA 0.139 4.879 4.740 -0.000 0.000 0.283 687 N C -1.833 173.690 175.510 0.021 0.000 1.119 687 N CA -1.738 51.328 53.050 0.028 0.000 0.983 687 N CB 1.420 39.920 38.487 0.022 0.000 1.139 687 N HN 0.150 nan 8.380 nan 0.000 0.465 688 P HA -0.168 nan 4.420 nan 0.000 0.221 688 P C 0.483 177.790 177.300 0.012 0.000 1.141 688 P CA 1.176 64.284 63.100 0.014 0.000 0.794 688 P CB 0.187 31.895 31.700 0.013 0.000 0.764 689 E N -1.580 118.627 120.200 0.012 0.000 2.250 689 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 689 E C 1.242 177.846 176.600 0.008 0.000 0.986 689 E CA 0.891 57.297 56.400 0.009 0.000 0.849 689 E CB -0.093 29.613 29.700 0.009 0.000 0.797 689 E HN 0.172 nan 8.360 nan 0.000 0.482 690 G N 0.713 109.519 108.800 0.009 0.000 2.260 690 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.179 690 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.179 690 G C -0.175 174.728 174.900 0.004 0.000 1.002 690 G CA -0.168 44.936 45.100 0.006 0.000 0.677 690 G HN 0.244 nan 8.290 nan 0.000 0.486 691 Q N 1.880 121.685 119.800 0.007 0.000 2.337 691 Q HA 0.362 4.702 4.340 -0.000 0.000 0.270 691 Q C -2.292 173.718 176.000 0.016 0.000 1.002 691 Q CA -1.100 54.705 55.803 0.005 0.000 0.888 691 Q CB 1.211 29.952 28.738 0.006 0.000 1.222 691 Q HN 0.292 nan 8.270 nan 0.000 0.400 692 P HA 0.176 nan 4.420 nan 0.000 0.287 692 P C -1.052 176.321 177.300 0.121 0.000 1.281 692 P CA 0.112 63.236 63.100 0.041 0.000 0.781 692 P CB 0.693 32.341 31.700 -0.088 0.000 0.903 693 L N 3.630 124.969 121.223 0.193 0.000 2.354 693 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 693 L C 1.303 178.333 176.870 0.267 0.000 1.005 693 L CA -1.084 53.866 54.840 0.183 0.000 0.819 693 L CB 1.837 43.949 42.059 0.088 0.000 1.311 693 L HN 0.495 nan 8.230 nan 0.000 0.423 694 C N -0.297 119.099 119.300 0.159 0.000 2.713 694 C HA 0.169 4.629 4.460 -0.000 0.000 0.330 694 C C 1.846 176.785 174.990 -0.084 0.000 1.416 694 C CA -0.341 58.624 59.018 -0.088 0.000 2.351 694 C CB 0.143 27.771 27.740 -0.186 0.000 2.388 694 C HN 0.985 nan 8.230 nan 0.000 0.729 695 N N 0.837 119.428 118.700 -0.181 0.000 2.025 695 N HA -0.102 4.638 4.740 -0.000 0.000 0.194 695 N C 1.929 177.419 175.510 -0.033 0.000 1.044 695 N CA 2.644 55.634 53.050 -0.100 0.000 0.851 695 N CB -0.623 37.784 38.487 -0.134 0.000 1.036 695 N HN 0.879 nan 8.380 nan 0.000 0.422 696 A N 0.111 122.908 122.820 -0.038 0.000 1.859 696 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 696 A C 2.762 180.387 177.584 0.067 0.000 1.198 696 A CA 1.869 53.916 52.037 0.017 0.000 0.629 696 A CB -1.369 17.621 19.000 -0.017 0.000 0.830 696 A HN 0.598 nan 8.150 nan 0.000 0.446 697 C N -1.054 118.256 119.300 0.017 0.000 2.413 697 C HA -0.015 4.445 4.460 -0.000 0.000 0.276 697 C C 3.015 178.066 174.990 0.101 0.000 1.236 697 C CA 0.656 59.695 59.018 0.036 0.000 1.735 697 C CB -1.780 25.949 27.740 -0.019 0.000 2.031 697 C HN 0.736 nan 8.230 nan 0.000 0.474 698 G N 0.115 108.957 108.800 0.070 0.000 2.421 698 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 698 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 698 G C 1.510 176.453 174.900 0.071 0.000 1.171 698 G CA 0.957 46.099 45.100 0.069 0.000 0.775 698 G HN 0.453 nan 8.290 nan 0.000 0.543 699 L N -0.460 120.804 121.223 0.068 0.000 2.093 699 L HA 0.168 4.508 4.340 -0.000 0.000 0.208 699 L C 2.417 179.327 176.870 0.066 0.000 1.085 699 L CA 1.450 56.316 54.840 0.045 0.000 0.755 699 L CB -0.666 41.415 42.059 0.036 0.000 0.904 699 L HN 0.221 nan 8.230 nan 0.000 0.435 700 F N -0.531 119.426 119.950 0.011 0.000 2.075 700 F HA -0.239 4.288 4.527 0.000 0.000 0.297 700 F C 2.265 178.101 175.800 0.059 0.000 1.113 700 F CA 1.964 60.011 58.000 0.078 0.000 1.218 700 F CB -0.475 38.585 39.000 0.099 0.000 0.984 700 F HN 0.177 nan 8.300 nan 0.000 0.472 701 L N 1.101 122.501 121.223 0.294 0.000 2.043 701 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 701 L C 2.358 179.233 176.870 0.008 0.000 1.075 701 L CA 2.139 57.077 54.840 0.164 0.000 0.752 701 L CB -1.079 41.062 42.059 0.137 0.000 0.891 701 L HN 0.221 nan 8.230 nan 0.000 0.432 702 K N -0.916 119.472 120.400 -0.020 0.000 2.097 702 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 702 K C 2.065 178.569 176.600 -0.160 0.000 1.049 702 K CA 1.693 57.940 56.287 -0.067 0.000 0.933 702 K CB -0.136 32.334 32.500 -0.049 0.000 0.717 702 K HN 0.441 nan 8.250 nan 0.000 0.442 703 L N -0.614 120.431 121.223 -0.296 0.000 2.162 703 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 703 L C 1.939 178.408 176.870 -0.668 0.000 1.086 703 L CA 0.731 55.256 54.840 -0.526 0.000 0.778 703 L CB -0.173 41.433 42.059 -0.756 0.000 0.928 703 L HN 0.297 nan 8.230 nan 0.000 0.446 704 H N -1.362 117.511 119.070 -0.328 0.000 2.740 704 H HA 0.254 4.810 4.556 -0.000 0.000 0.265 704 H C 1.675 176.910 175.328 -0.155 0.000 0.978 704 H CA 0.880 56.741 56.048 -0.311 0.000 1.198 704 H CB 1.155 30.556 29.762 -0.601 0.000 1.467 704 H HN 0.371 nan 8.280 nan 0.000 0.511 705 G N 1.159 109.944 108.800 -0.025 0.000 2.241 705 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 705 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 705 G C 0.481 175.422 174.900 0.067 0.000 0.998 705 G CA 0.434 45.545 45.100 0.018 0.000 0.621 705 G HN 0.472 nan 8.290 nan 0.000 0.519 706 V N -1.071 118.922 119.914 0.131 0.000 3.046 706 V HA 0.909 5.029 4.120 -0.000 0.000 0.316 706 V C 1.086 177.333 176.094 0.256 0.000 1.104 706 V CA -0.719 61.679 62.300 0.164 0.000 1.006 706 V CB 1.540 33.457 31.823 0.157 0.000 1.058 706 V HN 1.673 nan 8.190 nan 0.000 0.440 707 V N 0.158 120.166 119.914 0.157 0.000 2.763 707 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 707 V C 0.617 176.749 176.094 0.063 0.000 1.059 707 V CA -0.380 61.987 62.300 0.111 0.000 1.138 707 V CB 0.261 32.100 31.823 0.026 0.000 0.940 707 V HN 1.133 nan 8.190 nan 0.000 0.489 708 R N 6.341 126.784 120.500 -0.096 0.000 2.404 708 R HA 0.281 4.621 4.340 -0.000 0.000 0.315 708 R C -2.161 173.931 176.300 -0.347 0.000 1.032 708 R CA -1.229 54.526 56.100 -0.575 0.000 0.992 708 R CB 0.395 30.334 30.300 -0.602 0.000 0.959 708 R HN 0.794 nan 8.270 nan 0.000 0.428 709 P HA 0.068 nan 4.420 nan 0.000 0.275 709 P C -0.873 176.328 177.300 -0.164 0.000 1.227 709 P CA 0.048 63.047 63.100 -0.168 0.000 0.781 709 P CB 0.991 32.624 31.700 -0.111 0.000 0.906 710 L N 1.356 122.521 121.223 -0.096 0.000 2.319 710 L HA 0.425 4.765 4.340 -0.000 0.000 0.267 710 L C 1.243 178.091 176.870 -0.037 0.000 1.011 710 L CA -0.919 53.880 54.840 -0.068 0.000 0.818 710 L CB 1.729 43.765 42.059 -0.038 0.000 1.316 710 L HN 0.422 nan 8.230 nan 0.000 0.432 711 S N 0.933 116.617 115.700 -0.027 0.000 2.634 711 S HA 0.729 5.199 4.470 -0.000 0.000 0.261 711 S C -0.135 174.464 174.600 -0.001 0.000 1.271 711 S CA -0.596 57.595 58.200 -0.015 0.000 0.985 711 S CB 1.090 64.282 63.200 -0.014 0.000 0.968 711 S HN 0.596 nan 8.310 nan 0.000 0.568 712 L N 0.000 121.223 121.223 -0.000 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 42.065 42.059 0.011 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502