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_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 0.000 174.530 174.700 -0.283 0.000 1.109 671 T CA 0.000 61.797 62.100 -0.504 0.000 1.349 671 T CB 0.000 68.601 68.868 -0.445 0.000 0.612 672 T N -0.863 113.631 114.554 -0.100 0.000 2.909 672 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 672 T C -0.300 174.576 174.700 0.293 0.000 1.073 672 T CA -0.562 61.679 62.100 0.235 0.000 0.999 672 T CB 1.409 70.400 68.868 0.204 0.000 1.098 672 T HN 1.240 nan 8.240 nan 0.000 0.477 673 C N 3.567 123.072 119.300 0.342 0.000 2.566 673 C HA 0.374 4.834 4.460 -0.000 0.000 0.393 673 C C 2.120 177.042 174.990 -0.114 0.000 1.309 673 C CA 0.285 59.396 59.018 0.155 0.000 1.801 673 C CB -1.179 26.589 27.740 0.047 0.000 2.493 673 C HN 1.021 nan 8.230 nan 0.000 0.575 674 T N 4.018 118.507 114.554 -0.108 0.000 2.822 674 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 674 T C 1.891 176.266 174.700 -0.541 0.000 1.064 674 T CA 2.076 64.040 62.100 -0.226 0.000 1.131 674 T CB -0.299 68.518 68.868 -0.085 0.000 0.858 674 T HN 0.900 nan 8.240 nan 0.000 0.483 675 N N 0.473 118.905 118.700 -0.446 0.000 2.245 675 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 675 N C 2.103 177.255 175.510 -0.597 0.000 1.036 675 N CA 1.599 54.382 53.050 -0.446 0.000 0.857 675 N CB -0.038 38.320 38.487 -0.216 0.000 1.015 675 N HN 0.574 nan 8.380 nan 0.000 0.436 676 C N -1.564 117.483 119.300 -0.421 0.000 2.912 676 C HA 0.472 4.932 4.460 -0.000 0.000 0.274 676 C C 0.480 175.454 174.990 -0.026 0.000 1.248 676 C CA -0.518 58.380 59.018 -0.201 0.000 1.694 676 C CB -1.684 26.003 27.740 -0.088 0.000 2.024 676 C HN 0.433 nan 8.230 nan 0.000 0.605 677 F N 0.947 120.922 119.950 0.041 0.000 3.018 677 F HA -0.148 4.379 4.527 -0.000 0.000 0.287 677 F C 0.751 176.591 175.800 0.067 0.000 0.813 677 F CA 1.056 59.090 58.000 0.057 0.000 1.209 677 F CB -2.665 36.355 39.000 0.035 0.000 1.321 677 F HN 0.484 nan 8.300 nan 0.000 0.477 678 T N -0.298 114.354 114.554 0.162 0.000 2.849 678 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 678 T C 0.866 175.691 174.700 0.208 0.000 1.004 678 T CA 0.208 62.383 62.100 0.125 0.000 1.021 678 T CB 1.265 70.144 68.868 0.018 0.000 1.013 678 T HN 0.422 nan 8.240 nan 0.000 0.527 679 Q N 0.765 120.682 119.800 0.194 0.000 2.064 679 Q HA 0.214 4.554 4.340 -0.000 0.000 0.213 679 Q C -0.757 175.391 176.000 0.247 0.000 0.779 679 Q CA -0.188 55.807 55.803 0.319 0.000 1.032 679 Q CB 1.337 30.209 28.738 0.223 0.000 1.203 679 Q HN 0.544 nan 8.270 nan 0.000 0.457 680 T N 0.797 115.400 114.554 0.081 0.000 2.892 680 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 680 T C -0.766 173.849 174.700 -0.142 0.000 1.033 680 T CA -0.352 61.752 62.100 0.008 0.000 0.991 680 T CB 1.708 70.583 68.868 0.012 0.000 0.981 680 T HN -0.048 nan 8.240 nan 0.000 0.457 681 T N 2.690 117.091 114.554 -0.255 0.000 2.942 681 T HA 0.468 4.818 4.350 -0.000 0.000 0.327 681 T C -1.814 172.682 174.700 -0.340 0.000 1.360 681 T CA -1.232 60.632 62.100 -0.393 0.000 1.055 681 T CB 1.730 70.161 68.868 -0.728 0.000 1.261 681 T HN 0.248 nan 8.240 nan 0.000 0.485 682 P HA 0.226 nan 4.420 nan 0.000 0.229 682 P C 0.138 177.352 177.300 -0.144 0.000 1.160 682 P CA 0.284 63.300 63.100 -0.140 0.000 0.777 682 P CB 0.527 32.172 31.700 -0.093 0.000 0.814 683 L N -1.141 119.929 121.223 -0.254 0.000 2.588 683 L HA 0.422 4.762 4.340 -0.000 0.000 0.263 683 L C -1.780 174.934 176.870 -0.261 0.000 0.935 683 L CA -0.860 53.884 54.840 -0.161 0.000 0.891 683 L CB 1.489 43.507 42.059 -0.068 0.000 1.318 683 L HN -0.254 nan 8.230 nan 0.000 0.409 684 W N 4.885 126.186 121.300 0.002 0.000 2.338 684 W HA 0.594 5.254 4.660 -0.000 0.000 0.307 684 W C 0.280 176.798 176.519 -0.001 0.000 1.167 684 W CA -0.231 57.114 57.345 -0.000 0.000 1.208 684 W CB 1.153 30.613 29.460 0.000 0.000 1.228 684 W HN 0.327 nan 8.180 nan 0.000 0.499 685 R N 1.886 122.505 120.500 0.199 0.000 2.782 685 R HA 0.694 5.034 4.340 -0.000 0.000 0.258 685 R C -0.384 175.994 176.300 0.130 0.000 1.055 685 R CA -1.365 54.807 56.100 0.121 0.000 1.065 685 R CB 1.612 31.946 30.300 0.057 0.000 1.172 685 R HN 0.490 nan 8.270 nan 0.000 0.510 686 R N 0.470 121.018 120.500 0.081 0.000 2.476 686 R HA 0.299 4.639 4.340 -0.000 0.000 0.305 686 R C -0.944 175.382 176.300 0.042 0.000 0.965 686 R CA -1.060 55.077 56.100 0.062 0.000 0.867 686 R CB 0.740 31.069 30.300 0.048 0.000 1.176 686 R HN 0.610 nan 8.270 nan 0.000 0.447 687 N N 2.917 121.639 118.700 0.037 0.000 2.354 687 N HA 0.182 4.922 4.740 -0.000 0.000 0.246 687 N C -1.933 173.590 175.510 0.021 0.000 1.285 687 N CA -1.620 51.447 53.050 0.027 0.000 0.925 687 N CB 0.120 38.621 38.487 0.024 0.000 1.174 687 N HN 0.225 nan 8.380 nan 0.000 0.478 688 P HA -0.256 nan 4.420 nan 0.000 0.219 688 P C 0.208 177.516 177.300 0.013 0.000 1.153 688 P CA 1.877 64.985 63.100 0.014 0.000 0.865 688 P CB -0.094 31.614 31.700 0.013 0.000 0.788 689 E N -1.290 118.918 120.200 0.013 0.000 2.335 689 E HA 0.247 4.597 4.350 -0.000 0.000 0.191 689 E C 1.066 177.673 176.600 0.011 0.000 1.077 689 E CA 0.266 56.672 56.400 0.011 0.000 1.010 689 E CB -1.090 28.616 29.700 0.010 0.000 1.141 689 E HN 0.133 nan 8.360 nan 0.000 0.452 690 G N 0.929 109.738 108.800 0.014 0.000 2.186 690 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 690 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 690 G C 0.293 175.202 174.900 0.015 0.000 0.982 690 G CA 0.403 45.511 45.100 0.014 0.000 0.670 690 G HN 0.363 nan 8.290 nan 0.000 0.533 691 Q N 0.566 120.376 119.800 0.017 0.000 2.474 691 Q HA 0.244 4.584 4.340 -0.000 0.000 0.256 691 Q C -2.098 173.924 176.000 0.036 0.000 1.048 691 Q CA -0.826 54.988 55.803 0.018 0.000 0.922 691 Q CB 0.700 29.446 28.738 0.014 0.000 1.288 691 Q HN 0.360 nan 8.270 nan 0.000 0.484 692 P HA 0.259 nan 4.420 nan 0.000 0.287 692 P C -0.805 176.593 177.300 0.162 0.000 1.307 692 P CA 0.104 63.259 63.100 0.092 0.000 0.777 692 P CB 0.512 32.218 31.700 0.009 0.000 0.883 693 L N 3.964 125.312 121.223 0.208 0.000 2.362 693 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 693 L C 1.111 178.072 176.870 0.152 0.000 1.002 693 L CA -1.080 53.847 54.840 0.145 0.000 0.818 693 L CB 2.192 44.288 42.059 0.062 0.000 1.298 693 L HN 0.498 nan 8.230 nan 0.000 0.420 694 C N 0.285 119.584 119.300 -0.001 0.000 2.649 694 C HA 0.170 4.630 4.460 -0.000 0.000 0.377 694 C C 1.812 176.696 174.990 -0.177 0.000 1.321 694 C CA -0.453 58.408 59.018 -0.262 0.000 2.368 694 C CB 0.457 28.025 27.740 -0.287 0.000 2.597 694 C HN 0.987 nan 8.230 nan 0.000 0.678 695 N N 1.325 119.874 118.700 -0.252 0.000 2.061 695 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 695 N C 1.882 177.349 175.510 -0.071 0.000 1.030 695 N CA 2.590 55.555 53.050 -0.141 0.000 0.856 695 N CB -0.479 37.910 38.487 -0.163 0.000 1.023 695 N HN 0.907 nan 8.380 nan 0.000 0.424 696 A N -0.026 122.748 122.820 -0.077 0.000 1.851 696 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 696 A C 2.754 180.358 177.584 0.034 0.000 1.195 696 A CA 1.724 53.752 52.037 -0.014 0.000 0.622 696 A CB -1.281 17.697 19.000 -0.035 0.000 0.831 696 A HN 0.568 nan 8.150 nan 0.000 0.444 697 C N -0.981 118.312 119.300 -0.011 0.000 2.429 697 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 697 C C 3.010 178.038 174.990 0.064 0.000 1.262 697 C CA 0.528 59.552 59.018 0.010 0.000 1.733 697 C CB -1.720 25.991 27.740 -0.048 0.000 2.010 697 C HN 0.728 nan 8.230 nan 0.000 0.483 698 G N 0.066 108.885 108.800 0.031 0.000 2.446 698 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 698 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 698 G C 1.618 176.545 174.900 0.046 0.000 1.168 698 G CA 0.584 45.706 45.100 0.037 0.000 0.771 698 G HN 0.523 nan 8.290 nan 0.000 0.551 699 L N -1.021 120.227 121.223 0.043 0.000 2.056 699 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 699 L C 2.563 179.457 176.870 0.039 0.000 1.078 699 L CA 0.875 55.728 54.840 0.022 0.000 0.749 699 L CB -0.266 41.801 42.059 0.014 0.000 0.901 699 L HN 0.264 nan 8.230 nan 0.000 0.433 700 F N 0.074 120.019 119.950 -0.008 0.000 2.069 700 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 700 F C 2.261 178.082 175.800 0.035 0.000 1.113 700 F CA 1.818 59.852 58.000 0.057 0.000 1.214 700 F CB -0.257 38.792 39.000 0.081 0.000 0.978 700 F HN -0.037 nan 8.300 nan 0.000 0.474 701 L N 0.949 122.342 121.223 0.284 0.000 1.970 701 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 701 L C 2.390 179.274 176.870 0.023 0.000 1.071 701 L CA 2.175 57.114 54.840 0.166 0.000 0.751 701 L CB -1.085 41.047 42.059 0.121 0.000 0.889 701 L HN 0.065 nan 8.230 nan 0.000 0.432 702 K N -0.521 119.873 120.400 -0.011 0.000 2.074 702 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 702 K C 1.947 178.466 176.600 -0.134 0.000 1.048 702 K CA 2.002 58.256 56.287 -0.056 0.000 0.926 702 K CB -0.478 31.994 32.500 -0.048 0.000 0.713 702 K HN 0.471 nan 8.250 nan 0.000 0.444 703 L N -1.099 119.970 121.223 -0.256 0.000 2.068 703 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 703 L C 1.948 178.484 176.870 -0.558 0.000 1.076 703 L CA 0.980 55.536 54.840 -0.472 0.000 0.753 703 L CB -0.387 41.224 42.059 -0.748 0.000 0.910 703 L HN 0.311 nan 8.230 nan 0.000 0.439 704 H N -1.094 117.817 119.070 -0.265 0.000 2.705 704 H HA 0.251 4.807 4.556 -0.000 0.000 0.269 704 H C 1.662 176.924 175.328 -0.109 0.000 0.998 704 H CA 0.863 56.755 56.048 -0.259 0.000 1.193 704 H CB 1.120 30.559 29.762 -0.538 0.000 1.485 704 H HN 0.413 nan 8.280 nan 0.000 0.521 705 G N 1.074 109.893 108.800 0.032 0.000 2.234 705 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 705 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 705 G C 0.497 175.460 174.900 0.104 0.000 0.997 705 G CA 0.434 45.568 45.100 0.057 0.000 0.623 705 G HN 0.468 nan 8.290 nan 0.000 0.514 706 V N -1.207 118.820 119.914 0.188 0.000 3.113 706 V HA 0.919 5.039 4.120 -0.000 0.000 0.316 706 V C 0.973 177.226 176.094 0.266 0.000 1.125 706 V CA -0.731 61.686 62.300 0.196 0.000 1.026 706 V CB 1.538 33.474 31.823 0.187 0.000 1.080 706 V HN 1.515 nan 8.190 nan 0.000 0.444 707 V N -0.563 119.431 119.914 0.132 0.000 2.637 707 V HA 0.480 4.600 4.120 -0.000 0.000 0.296 707 V C 0.592 176.627 176.094 -0.098 0.000 1.046 707 V CA -0.582 61.749 62.300 0.052 0.000 1.066 707 V CB 0.429 32.246 31.823 -0.009 0.000 0.968 707 V HN 1.070 nan 8.190 nan 0.000 0.483 708 R N 5.981 126.298 120.500 -0.304 0.000 2.480 708 R HA 0.219 4.559 4.340 -0.000 0.000 0.303 708 R C -2.105 173.913 176.300 -0.470 0.000 0.985 708 R CA -0.931 54.655 56.100 -0.856 0.000 1.051 708 R CB 0.384 30.269 30.300 -0.691 0.000 0.935 708 R HN 0.782 nan 8.270 nan 0.000 0.410 709 P HA 0.147 nan 4.420 nan 0.000 0.277 709 P C -0.941 176.251 177.300 -0.179 0.000 1.240 709 P CA -0.173 62.795 63.100 -0.221 0.000 0.798 709 P CB 1.098 32.704 31.700 -0.157 0.000 0.979 710 L N 0.701 121.864 121.223 -0.101 0.000 2.309 710 L HA 0.449 4.789 4.340 -0.000 0.000 0.261 710 L C 1.166 178.014 176.870 -0.036 0.000 1.021 710 L CA -0.866 53.935 54.840 -0.065 0.000 0.823 710 L CB 1.800 43.837 42.059 -0.036 0.000 1.366 710 L HN 0.435 nan 8.230 nan 0.000 0.423 711 S N 0.385 116.071 115.700 -0.023 0.000 2.640 711 S HA 0.709 5.179 4.470 -0.000 0.000 0.262 711 S C -0.006 174.592 174.600 -0.003 0.000 1.232 711 S CA -0.640 57.552 58.200 -0.013 0.000 0.988 711 S CB 0.766 63.960 63.200 -0.010 0.000 1.034 711 S HN 0.569 nan 8.310 nan 0.000 0.569 712 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 54.841 54.840 0.001 0.000 0.813 712 L CB 0.000 42.062 42.059 0.005 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502