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_P 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 61.751 62.100 -0.583 0.000 1.349 671 T CB 0.000 68.611 68.868 -0.428 0.000 0.612 672 T N 0.661 115.005 114.554 -0.350 0.000 2.916 672 T HA 0.617 4.967 4.350 -0.000 0.000 0.305 672 T C -0.876 173.913 174.700 0.148 0.000 1.119 672 T CA -0.395 61.740 62.100 0.058 0.000 1.008 672 T CB 2.039 70.985 68.868 0.130 0.000 1.129 672 T HN 0.920 nan 8.240 nan 0.000 0.480 673 C N 2.406 121.908 119.300 0.337 0.000 2.576 673 C HA 0.378 4.838 4.460 -0.000 0.000 0.401 673 C C 2.342 177.269 174.990 -0.106 0.000 1.314 673 C CA 0.270 59.400 59.018 0.187 0.000 1.855 673 C CB -0.237 27.584 27.740 0.135 0.000 2.537 673 C HN 1.088 nan 8.230 nan 0.000 0.578 674 T N 3.042 117.521 114.554 -0.125 0.000 2.915 674 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 674 T C 1.662 176.041 174.700 -0.535 0.000 1.071 674 T CA 2.232 64.186 62.100 -0.244 0.000 1.132 674 T CB -0.436 68.380 68.868 -0.087 0.000 0.878 674 T HN 0.911 nan 8.240 nan 0.000 0.479 675 N N -0.791 117.658 118.700 -0.419 0.000 2.245 675 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 675 N C 2.209 177.393 175.510 -0.543 0.000 1.036 675 N CA 1.406 54.217 53.050 -0.398 0.000 0.857 675 N CB -0.019 38.355 38.487 -0.189 0.000 1.015 675 N HN 0.587 nan 8.380 nan 0.000 0.436 676 C N -1.672 117.391 119.300 -0.395 0.000 2.912 676 C HA 0.472 4.932 4.460 -0.000 0.000 0.274 676 C C 0.389 175.347 174.990 -0.053 0.000 1.248 676 C CA -0.610 58.283 59.018 -0.210 0.000 1.694 676 C CB -1.495 26.193 27.740 -0.087 0.000 2.024 676 C HN 0.513 nan 8.230 nan 0.000 0.605 677 F N 0.839 120.824 119.950 0.058 0.000 3.018 677 F HA -0.138 4.389 4.527 -0.000 0.000 0.287 677 F C 0.708 176.560 175.800 0.086 0.000 0.813 677 F CA 1.096 59.139 58.000 0.070 0.000 1.209 677 F CB -2.671 36.354 39.000 0.042 0.000 1.321 677 F HN 0.461 nan 8.300 nan 0.000 0.477 678 T N -0.044 114.625 114.554 0.193 0.000 2.910 678 T HA 0.379 4.729 4.350 -0.000 0.000 0.293 678 T C 1.029 175.883 174.700 0.258 0.000 1.015 678 T CA 0.069 62.261 62.100 0.152 0.000 1.094 678 T CB 1.253 70.141 68.868 0.034 0.000 0.968 678 T HN 0.430 nan 8.240 nan 0.000 0.521 679 Q N 1.718 121.656 119.800 0.230 0.000 2.281 679 Q HA 0.169 4.509 4.340 -0.000 0.000 0.215 679 Q C -0.141 176.026 176.000 0.277 0.000 0.867 679 Q CA 0.113 56.123 55.803 0.346 0.000 0.940 679 Q CB 0.931 29.801 28.738 0.220 0.000 1.111 679 Q HN 0.551 nan 8.270 nan 0.000 0.513 680 T N 0.833 115.435 114.554 0.081 0.000 2.791 680 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 680 T C -0.549 174.033 174.700 -0.196 0.000 0.999 680 T CA -0.332 61.755 62.100 -0.021 0.000 0.952 680 T CB 1.714 70.582 68.868 -0.001 0.000 0.938 680 T HN -0.070 nan 8.240 nan 0.000 0.444 681 T N 2.463 116.807 114.554 -0.350 0.000 2.942 681 T HA 0.480 4.830 4.350 -0.000 0.000 0.327 681 T C -1.838 172.621 174.700 -0.401 0.000 1.360 681 T CA -1.301 60.515 62.100 -0.473 0.000 1.055 681 T CB 1.727 70.087 68.868 -0.847 0.000 1.261 681 T HN 0.290 nan 8.240 nan 0.000 0.485 682 P HA 0.264 nan 4.420 nan 0.000 0.229 682 P C -0.163 177.030 177.300 -0.177 0.000 1.160 682 P CA 0.217 63.212 63.100 -0.175 0.000 0.777 682 P CB 0.255 31.887 31.700 -0.114 0.000 0.814 683 L N -1.119 119.937 121.223 -0.278 0.000 2.641 683 L HA 0.423 4.763 4.340 -0.000 0.000 0.261 683 L C -1.824 174.912 176.870 -0.224 0.000 0.926 683 L CA -0.822 53.914 54.840 -0.174 0.000 0.917 683 L CB 1.160 43.176 42.059 -0.073 0.000 1.361 683 L HN -0.211 nan 8.230 nan 0.000 0.417 684 W N 5.077 126.379 121.300 0.003 0.000 2.313 684 W HA 0.752 5.412 4.660 -0.000 0.000 0.328 684 W C 0.491 177.010 176.519 -0.000 0.000 1.197 684 W CA -0.236 57.109 57.345 0.001 0.000 1.235 684 W CB 1.135 30.596 29.460 0.001 0.000 1.158 684 W HN 0.382 nan 8.180 nan 0.000 0.578 685 R N 1.149 121.807 120.500 0.263 0.000 2.987 685 R HA 0.761 5.101 4.340 -0.000 0.000 0.248 685 R C -0.709 175.671 176.300 0.133 0.000 1.264 685 R CA -1.403 54.785 56.100 0.146 0.000 1.026 685 R CB 2.051 32.402 30.300 0.085 0.000 1.286 685 R HN 0.408 nan 8.270 nan 0.000 0.483 686 R N 0.096 120.644 120.500 0.080 0.000 2.680 686 R HA 0.310 4.650 4.340 -0.000 0.000 0.269 686 R C -0.960 175.364 176.300 0.039 0.000 1.026 686 R CA -1.027 55.107 56.100 0.057 0.000 0.889 686 R CB 1.623 31.948 30.300 0.042 0.000 1.241 686 R HN 0.516 nan 8.270 nan 0.000 0.463 687 N N 2.571 121.289 118.700 0.031 0.000 2.340 687 N HA 0.019 4.759 4.740 -0.000 0.000 0.236 687 N C -1.530 173.991 175.510 0.018 0.000 1.296 687 N CA -0.681 52.383 53.050 0.023 0.000 0.896 687 N CB 0.483 38.981 38.487 0.018 0.000 1.127 687 N HN 0.392 nan 8.380 nan 0.000 0.442 688 P HA -0.154 nan 4.420 nan 0.000 0.222 688 P C 0.907 178.213 177.300 0.010 0.000 1.147 688 P CA 1.189 64.296 63.100 0.011 0.000 0.790 688 P CB 0.483 32.188 31.700 0.009 0.000 0.780 689 E N 0.532 120.738 120.200 0.010 0.000 2.051 689 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 689 E C 1.338 177.943 176.600 0.007 0.000 0.979 689 E CA 1.755 58.160 56.400 0.008 0.000 0.803 689 E CB -0.301 29.404 29.700 0.009 0.000 0.761 689 E HN 0.270 nan 8.360 nan 0.000 0.451 690 G N 1.119 109.925 108.800 0.009 0.000 2.407 690 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.210 690 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.210 690 G C -0.286 174.618 174.900 0.006 0.000 1.015 690 G CA -0.259 44.846 45.100 0.008 0.000 0.807 690 G HN 0.199 nan 8.290 nan 0.000 0.539 691 Q N 1.489 121.295 119.800 0.009 0.000 2.243 691 Q HA 0.391 4.731 4.340 -0.000 0.000 0.252 691 Q C -2.325 173.686 176.000 0.018 0.000 0.909 691 Q CA -1.886 53.921 55.803 0.006 0.000 0.922 691 Q CB 2.021 30.762 28.738 0.005 0.000 1.215 691 Q HN 0.204 nan 8.270 nan 0.000 0.427 692 P HA 0.041 nan 4.420 nan 0.000 0.267 692 P C -0.966 176.403 177.300 0.114 0.000 1.209 692 P CA 0.526 63.655 63.100 0.049 0.000 0.763 692 P CB 0.637 32.308 31.700 -0.049 0.000 0.816 693 L N 3.385 124.722 121.223 0.191 0.000 2.371 693 L HA 0.441 4.781 4.340 -0.000 0.000 0.262 693 L C 1.066 178.083 176.870 0.244 0.000 1.006 693 L CA -1.092 53.852 54.840 0.172 0.000 0.818 693 L CB 2.124 44.233 42.059 0.083 0.000 1.354 693 L HN 0.515 nan 8.230 nan 0.000 0.415 694 C N -0.677 118.684 119.300 0.102 0.000 2.633 694 C HA 0.212 4.672 4.460 -0.000 0.000 0.345 694 C C 1.761 176.687 174.990 -0.108 0.000 1.384 694 C CA -0.407 58.522 59.018 -0.148 0.000 2.418 694 C CB 0.262 27.865 27.740 -0.228 0.000 2.425 694 C HN 0.975 nan 8.230 nan 0.000 0.705 695 N N 0.644 119.230 118.700 -0.190 0.000 2.120 695 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 695 N C 1.869 177.354 175.510 -0.041 0.000 1.024 695 N CA 2.285 55.275 53.050 -0.100 0.000 0.852 695 N CB -0.472 37.940 38.487 -0.125 0.000 1.003 695 N HN 0.863 nan 8.380 nan 0.000 0.424 696 A N 0.021 122.811 122.820 -0.050 0.000 1.845 696 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 696 A C 2.694 180.310 177.584 0.053 0.000 1.195 696 A CA 1.648 53.688 52.037 0.005 0.000 0.616 696 A CB -1.260 17.724 19.000 -0.027 0.000 0.832 696 A HN 0.555 nan 8.150 nan 0.000 0.443 697 C N -0.954 118.350 119.300 0.006 0.000 2.425 697 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 697 C C 2.965 178.005 174.990 0.084 0.000 1.280 697 C CA 0.587 59.620 59.018 0.024 0.000 1.744 697 C CB -1.670 26.054 27.740 -0.027 0.000 1.989 697 C HN 0.727 nan 8.230 nan 0.000 0.491 698 G N 0.133 108.968 108.800 0.058 0.000 2.394 698 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 698 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 698 G C 1.504 176.440 174.900 0.060 0.000 1.176 698 G CA 0.789 45.925 45.100 0.059 0.000 0.786 698 G HN 0.448 nan 8.290 nan 0.000 0.533 699 L N -0.376 120.880 121.223 0.055 0.000 2.083 699 L HA 0.148 4.488 4.340 -0.000 0.000 0.209 699 L C 2.407 179.296 176.870 0.031 0.000 1.083 699 L CA 1.516 56.373 54.840 0.028 0.000 0.752 699 L CB -0.627 41.446 42.059 0.023 0.000 0.899 699 L HN 0.209 nan 8.230 nan 0.000 0.433 700 F N -0.754 119.183 119.950 -0.021 0.000 2.146 700 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 700 F C 2.156 177.964 175.800 0.012 0.000 1.096 700 F CA 1.712 59.729 58.000 0.028 0.000 1.275 700 F CB -0.275 38.778 39.000 0.089 0.000 1.008 700 F HN 0.211 nan 8.300 nan 0.000 0.480 701 L N 1.052 122.421 121.223 0.243 0.000 2.056 701 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 701 L C 2.355 179.219 176.870 -0.009 0.000 1.078 701 L CA 2.029 56.953 54.840 0.140 0.000 0.749 701 L CB -1.239 40.894 42.059 0.124 0.000 0.901 701 L HN 0.185 nan 8.230 nan 0.000 0.433 702 K N -0.701 119.677 120.400 -0.036 0.000 2.097 702 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 702 K C 1.979 178.480 176.600 -0.165 0.000 1.049 702 K CA 1.832 58.073 56.287 -0.076 0.000 0.933 702 K CB -0.126 32.339 32.500 -0.058 0.000 0.717 702 K HN 0.478 nan 8.250 nan 0.000 0.442 703 L N -0.830 120.206 121.223 -0.312 0.000 2.202 703 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 703 L C 1.959 178.443 176.870 -0.643 0.000 1.083 703 L CA 0.554 55.076 54.840 -0.531 0.000 0.790 703 L CB -0.238 41.350 42.059 -0.786 0.000 0.942 703 L HN 0.249 nan 8.230 nan 0.000 0.452 704 H N -0.784 118.084 119.070 -0.336 0.000 2.740 704 H HA 0.252 4.808 4.556 -0.000 0.000 0.265 704 H C 1.644 176.879 175.328 -0.154 0.000 0.978 704 H CA 0.796 56.650 56.048 -0.324 0.000 1.198 704 H CB 0.984 30.354 29.762 -0.653 0.000 1.467 704 H HN 0.362 nan 8.280 nan 0.000 0.511 705 G N 1.142 109.928 108.800 -0.023 0.000 2.176 705 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 705 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 705 G C 0.443 175.385 174.900 0.070 0.000 0.979 705 G CA 0.566 45.678 45.100 0.021 0.000 0.641 705 G HN 0.535 nan 8.290 nan 0.000 0.530 706 V N -2.362 117.635 119.914 0.138 0.000 3.160 706 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 706 V C 0.763 177.018 176.094 0.268 0.000 1.181 706 V CA -0.688 61.716 62.300 0.172 0.000 1.047 706 V CB 1.683 33.608 31.823 0.169 0.000 1.068 706 V HN 1.653 nan 8.190 nan 0.000 0.441 707 V N -0.113 119.902 119.914 0.167 0.000 2.637 707 V HA 0.496 4.616 4.120 -0.000 0.000 0.296 707 V C 0.611 176.724 176.094 0.032 0.000 1.046 707 V CA -0.456 61.912 62.300 0.113 0.000 1.066 707 V CB 0.606 32.446 31.823 0.028 0.000 0.968 707 V HN 1.148 nan 8.190 nan 0.000 0.483 708 R N 6.255 126.665 120.500 -0.150 0.000 2.486 708 R HA 0.196 4.536 4.340 -0.000 0.000 0.303 708 R C -2.186 173.892 176.300 -0.371 0.000 0.958 708 R CA -0.842 54.848 56.100 -0.684 0.000 1.077 708 R CB 0.349 30.269 30.300 -0.632 0.000 0.921 708 R HN 0.786 nan 8.270 nan 0.000 0.406 709 P HA 0.128 nan 4.420 nan 0.000 0.285 709 P C -0.869 176.335 177.300 -0.160 0.000 1.259 709 P CA -0.142 62.855 63.100 -0.171 0.000 0.794 709 P CB 1.043 32.678 31.700 -0.107 0.000 0.940 710 L N 1.815 122.980 121.223 -0.096 0.000 2.352 710 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 710 L C 1.403 178.250 176.870 -0.039 0.000 1.034 710 L CA -0.796 54.003 54.840 -0.068 0.000 0.806 710 L CB 1.360 43.397 42.059 -0.037 0.000 1.244 710 L HN 0.436 nan 8.230 nan 0.000 0.447 711 S N 1.125 116.808 115.700 -0.028 0.000 2.634 711 S HA 0.733 5.203 4.470 -0.000 0.000 0.261 711 S C -0.170 174.428 174.600 -0.004 0.000 1.271 711 S CA -0.604 57.586 58.200 -0.016 0.000 0.985 711 S CB 1.086 64.277 63.200 -0.015 0.000 0.968 711 S HN 0.587 nan 8.310 nan 0.000 0.568 712 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 54.842 54.840 0.003 0.000 0.813 712 L CB 0.000 42.063 42.059 0.008 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502