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_L 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 0.000 174.664 174.700 -0.060 0.000 1.109 671 T CA 0.000 61.886 62.100 -0.356 0.000 1.349 671 T CB 0.000 68.341 68.868 -0.879 0.000 0.612 672 T N 0.902 115.362 114.554 -0.156 0.000 3.050 672 T HA 0.437 4.787 4.350 -0.000 0.000 0.310 672 T C -0.352 174.506 174.700 0.264 0.000 0.978 672 T CA -0.440 61.782 62.100 0.205 0.000 1.013 672 T CB 0.303 69.261 68.868 0.149 0.000 1.000 672 T HN 0.951 nan 8.240 nan 0.000 0.447 673 C N 4.842 124.450 119.300 0.514 0.000 2.590 673 C HA 0.275 4.735 4.460 -0.000 0.000 0.411 673 C C 2.371 177.432 174.990 0.117 0.000 1.420 673 C CA 0.895 60.133 59.018 0.366 0.000 1.643 673 C CB -0.454 27.415 27.740 0.215 0.000 2.528 673 C HN 1.079 nan 8.230 nan 0.000 0.606 674 T N 3.172 117.762 114.554 0.059 0.000 3.072 674 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 674 T C 1.529 176.046 174.700 -0.304 0.000 1.127 674 T CA 2.092 64.182 62.100 -0.017 0.000 1.107 674 T CB -0.585 68.301 68.868 0.030 0.000 0.910 674 T HN 0.911 nan 8.240 nan 0.000 0.513 675 N N -0.806 117.677 118.700 -0.361 0.000 2.413 675 N HA -0.026 4.714 4.740 -0.000 0.000 0.193 675 N C 2.108 177.160 175.510 -0.763 0.000 1.043 675 N CA 1.189 53.961 53.050 -0.463 0.000 0.910 675 N CB 0.057 38.408 38.487 -0.226 0.000 1.111 675 N HN 0.586 nan 8.380 nan 0.000 0.452 676 C N -1.150 117.848 119.300 -0.504 0.000 2.799 676 C HA 0.470 4.930 4.460 -0.000 0.000 0.267 676 C C 0.406 175.288 174.990 -0.179 0.000 1.257 676 C CA -0.575 58.238 59.018 -0.341 0.000 1.702 676 C CB -1.609 26.043 27.740 -0.145 0.000 1.934 676 C HN 0.545 nan 8.230 nan 0.000 0.594 677 F N 0.590 120.573 119.950 0.054 0.000 2.953 677 F HA -0.162 4.365 4.527 -0.000 0.000 0.292 677 F C 0.865 176.718 175.800 0.088 0.000 0.747 677 F CA 1.004 59.047 58.000 0.072 0.000 1.222 677 F CB -2.788 36.239 39.000 0.043 0.000 1.457 677 F HN 0.462 nan 8.300 nan 0.000 0.383 678 T N -0.277 114.386 114.554 0.182 0.000 2.813 678 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 678 T C 1.036 175.877 174.700 0.235 0.000 1.036 678 T CA 0.639 62.821 62.100 0.137 0.000 1.044 678 T CB 1.135 70.013 68.868 0.016 0.000 0.993 678 T HN 0.469 nan 8.240 nan 0.000 0.535 679 Q N 0.341 120.259 119.800 0.197 0.000 2.113 679 Q HA 0.185 4.525 4.340 -0.000 0.000 0.225 679 Q C -0.418 175.717 176.000 0.224 0.000 0.786 679 Q CA -0.072 55.920 55.803 0.316 0.000 0.989 679 Q CB 1.211 30.084 28.738 0.224 0.000 1.174 679 Q HN 0.565 nan 8.270 nan 0.000 0.470 680 T N 0.826 115.412 114.554 0.054 0.000 2.874 680 T HA 0.448 4.798 4.350 -0.000 0.000 0.321 680 T C -0.592 174.006 174.700 -0.170 0.000 1.075 680 T CA -0.200 61.887 62.100 -0.022 0.000 0.966 680 T CB 1.465 70.329 68.868 -0.007 0.000 1.001 680 T HN -0.110 nan 8.240 nan 0.000 0.476 681 T N 2.685 117.059 114.554 -0.301 0.000 2.889 681 T HA 0.514 4.864 4.350 -0.000 0.000 0.315 681 T C -1.676 172.812 174.700 -0.354 0.000 1.291 681 T CA -1.379 60.460 62.100 -0.435 0.000 1.028 681 T CB 1.781 70.149 68.868 -0.833 0.000 1.235 681 T HN 0.261 nan 8.240 nan 0.000 0.491 682 P HA 0.263 nan 4.420 nan 0.000 0.227 682 P C -0.237 176.977 177.300 -0.144 0.000 1.161 682 P CA 0.198 63.208 63.100 -0.149 0.000 0.788 682 P CB 0.412 32.051 31.700 -0.101 0.000 0.822 683 L N -0.490 120.600 121.223 -0.223 0.000 2.580 683 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 683 L C -1.805 174.968 176.870 -0.162 0.000 0.955 683 L CA -1.093 53.672 54.840 -0.126 0.000 0.886 683 L CB 1.159 43.184 42.059 -0.055 0.000 1.263 683 L HN -0.172 nan 8.230 nan 0.000 0.406 684 W N 5.637 126.941 121.300 0.007 0.000 2.311 684 W HA 0.594 5.254 4.660 -0.000 0.000 0.310 684 W C 0.720 177.242 176.519 0.005 0.000 1.274 684 W CA -0.174 57.175 57.345 0.007 0.000 1.215 684 W CB 0.911 30.375 29.460 0.008 0.000 1.227 684 W HN 0.424 nan 8.180 nan 0.000 0.523 685 R N 1.795 122.446 120.500 0.252 0.000 2.981 685 R HA 0.775 5.115 4.340 -0.000 0.000 0.228 685 R C -0.341 176.053 176.300 0.157 0.000 1.421 685 R CA -1.156 55.035 56.100 0.152 0.000 1.073 685 R CB 1.336 31.688 30.300 0.086 0.000 1.568 685 R HN 0.364 nan 8.270 nan 0.000 0.514 686 R N -0.035 120.523 120.500 0.097 0.000 2.668 686 R HA 0.205 4.545 4.340 -0.000 0.000 0.272 686 R C -1.182 175.151 176.300 0.054 0.000 1.019 686 R CA -1.005 55.140 56.100 0.076 0.000 0.894 686 R CB 1.813 32.146 30.300 0.055 0.000 1.228 686 R HN 0.510 nan 8.270 nan 0.000 0.460 687 N N 2.100 120.828 118.700 0.047 0.000 2.453 687 N HA 0.091 4.831 4.740 -0.000 0.000 0.253 687 N C -1.658 173.868 175.510 0.028 0.000 1.252 687 N CA -1.268 51.803 53.050 0.036 0.000 0.917 687 N CB 0.626 39.132 38.487 0.031 0.000 1.117 687 N HN 0.284 nan 8.380 nan 0.000 0.442 688 P HA -0.092 nan 4.420 nan 0.000 0.274 688 P C -0.160 177.150 177.300 0.015 0.000 1.370 688 P CA 0.957 64.068 63.100 0.018 0.000 0.760 688 P CB 0.072 31.782 31.700 0.015 0.000 1.308 689 E N 0.079 120.289 120.200 0.017 0.000 2.419 689 E HA 0.204 4.554 4.350 -0.000 0.000 0.197 689 E C 1.010 177.617 176.600 0.012 0.000 0.920 689 E CA 0.788 57.196 56.400 0.013 0.000 1.085 689 E CB 0.299 30.008 29.700 0.014 0.000 1.084 689 E HN 0.113 nan 8.360 nan 0.000 0.490 690 G N 1.607 110.415 108.800 0.013 0.000 3.584 690 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.223 690 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.223 690 G C -0.638 174.266 174.900 0.006 0.000 0.932 690 G CA -0.515 44.590 45.100 0.009 0.000 1.111 690 G HN 0.145 nan 8.290 nan 0.000 0.689 691 Q N 0.674 120.483 119.800 0.016 0.000 2.257 691 Q HA 0.532 4.872 4.340 -0.000 0.000 0.262 691 Q C -2.585 173.434 176.000 0.031 0.000 0.997 691 Q CA -2.094 53.719 55.803 0.016 0.000 0.873 691 Q CB 2.727 31.479 28.738 0.024 0.000 1.312 691 Q HN 0.191 nan 8.270 nan 0.000 0.450 692 P HA 0.278 nan 4.420 nan 0.000 0.286 692 P C -1.156 176.256 177.300 0.186 0.000 1.269 692 P CA -0.050 63.087 63.100 0.062 0.000 0.787 692 P CB 0.816 32.443 31.700 -0.122 0.000 0.920 693 L N 3.388 124.789 121.223 0.297 0.000 2.431 693 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 693 L C 1.115 178.152 176.870 0.278 0.000 0.978 693 L CA -1.009 53.977 54.840 0.243 0.000 0.822 693 L CB 2.048 44.176 42.059 0.115 0.000 1.310 693 L HN 0.537 nan 8.230 nan 0.000 0.409 694 C N 0.150 119.495 119.300 0.075 0.000 2.832 694 C HA 0.111 4.571 4.460 -0.000 0.000 0.299 694 C C 1.875 176.768 174.990 -0.161 0.000 1.440 694 C CA -0.100 58.734 59.018 -0.306 0.000 2.191 694 C CB 0.024 27.536 27.740 -0.380 0.000 2.243 694 C HN 1.011 nan 8.230 nan 0.000 0.720 695 N N 0.763 119.326 118.700 -0.228 0.000 2.058 695 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 695 N C 1.933 177.414 175.510 -0.049 0.000 1.037 695 N CA 2.508 55.490 53.050 -0.113 0.000 0.848 695 N CB -0.642 37.768 38.487 -0.128 0.000 1.021 695 N HN 0.871 nan 8.380 nan 0.000 0.422 696 A N 0.171 122.957 122.820 -0.057 0.000 1.859 696 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 696 A C 2.745 180.362 177.584 0.055 0.000 1.198 696 A CA 1.907 53.946 52.037 0.004 0.000 0.629 696 A CB -1.388 17.596 19.000 -0.026 0.000 0.830 696 A HN 0.597 nan 8.150 nan 0.000 0.446 697 C N -1.150 118.153 119.300 0.004 0.000 2.429 697 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 697 C C 3.022 178.064 174.990 0.086 0.000 1.262 697 C CA 0.547 59.580 59.018 0.025 0.000 1.733 697 C CB -1.749 25.971 27.740 -0.033 0.000 2.010 697 C HN 0.737 nan 8.230 nan 0.000 0.483 698 G N 0.081 108.915 108.800 0.058 0.000 2.421 698 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 698 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 698 G C 1.628 176.566 174.900 0.063 0.000 1.171 698 G CA 0.770 45.908 45.100 0.062 0.000 0.775 698 G HN 0.546 nan 8.290 nan 0.000 0.543 699 L N -0.956 120.299 121.223 0.054 0.000 2.083 699 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 699 L C 2.559 179.448 176.870 0.031 0.000 1.083 699 L CA 1.312 56.167 54.840 0.024 0.000 0.752 699 L CB -0.246 41.822 42.059 0.015 0.000 0.899 699 L HN 0.248 nan 8.230 nan 0.000 0.433 700 F N 0.142 120.084 119.950 -0.013 0.000 2.051 700 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 700 F C 2.207 178.022 175.800 0.025 0.000 1.122 700 F CA 2.065 60.088 58.000 0.039 0.000 1.201 700 F CB -0.380 38.663 39.000 0.072 0.000 0.978 700 F HN 0.080 nan 8.300 nan 0.000 0.472 701 L N 1.108 122.505 121.223 0.291 0.000 2.013 701 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 701 L C 2.471 179.351 176.870 0.018 0.000 1.073 701 L CA 2.346 57.290 54.840 0.173 0.000 0.753 701 L CB -1.052 41.088 42.059 0.135 0.000 0.890 701 L HN 0.244 nan 8.230 nan 0.000 0.432 702 K N -0.711 119.680 120.400 -0.015 0.000 2.074 702 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 702 K C 2.004 178.518 176.600 -0.144 0.000 1.048 702 K CA 2.091 58.342 56.287 -0.061 0.000 0.926 702 K CB -0.217 32.254 32.500 -0.049 0.000 0.713 702 K HN 0.484 nan 8.250 nan 0.000 0.444 703 L N -0.745 120.309 121.223 -0.282 0.000 2.127 703 L HA -0.071 4.269 4.340 -0.000 0.000 0.203 703 L C 2.229 178.769 176.870 -0.550 0.000 1.080 703 L CA 0.642 55.200 54.840 -0.471 0.000 0.768 703 L CB -0.336 41.288 42.059 -0.726 0.000 0.924 703 L HN 0.293 nan 8.230 nan 0.000 0.444 704 H N -1.027 117.869 119.070 -0.290 0.000 2.604 704 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 704 H C 1.734 176.992 175.328 -0.117 0.000 0.971 704 H CA 0.970 56.854 56.048 -0.273 0.000 1.249 704 H CB 1.026 30.454 29.762 -0.557 0.000 1.449 704 H HN 0.374 nan 8.280 nan 0.000 0.512 705 G N 0.773 109.592 108.800 0.031 0.000 2.238 705 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 705 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 705 G C 0.396 175.356 174.900 0.099 0.000 0.996 705 G CA 0.322 45.455 45.100 0.055 0.000 0.632 705 G HN 0.501 nan 8.290 nan 0.000 0.503 706 V N -1.106 118.915 119.914 0.178 0.000 3.074 706 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 706 V C 0.999 177.247 176.094 0.256 0.000 1.117 706 V CA -0.668 61.743 62.300 0.185 0.000 1.014 706 V CB 1.539 33.462 31.823 0.166 0.000 1.057 706 V HN 1.676 nan 8.190 nan 0.000 0.438 707 V N 0.103 120.095 119.914 0.130 0.000 2.740 707 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 707 V C 0.626 176.684 176.094 -0.061 0.000 1.054 707 V CA -0.380 61.956 62.300 0.060 0.000 1.106 707 V CB 0.397 32.214 31.823 -0.010 0.000 0.957 707 V HN 1.156 nan 8.190 nan 0.000 0.486 708 R N 6.429 126.775 120.500 -0.257 0.000 2.458 708 R HA 0.240 4.580 4.340 -0.000 0.000 0.303 708 R C -2.142 173.868 176.300 -0.484 0.000 1.013 708 R CA -1.062 54.535 56.100 -0.838 0.000 1.026 708 R CB 0.335 30.202 30.300 -0.722 0.000 0.948 708 R HN 0.799 nan 8.270 nan 0.000 0.417 709 P HA 0.046 nan 4.420 nan 0.000 0.276 709 P C -0.808 176.369 177.300 -0.205 0.000 1.230 709 P CA 0.102 63.062 63.100 -0.234 0.000 0.776 709 P CB 0.924 32.526 31.700 -0.163 0.000 0.888 710 L N 1.245 122.390 121.223 -0.131 0.000 2.334 710 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 710 L C 1.283 178.120 176.870 -0.055 0.000 1.018 710 L CA -0.906 53.878 54.840 -0.094 0.000 0.811 710 L CB 1.571 43.586 42.059 -0.074 0.000 1.271 710 L HN 0.411 nan 8.230 nan 0.000 0.443 711 S N 0.865 116.542 115.700 -0.039 0.000 2.606 711 S HA 0.497 4.967 4.470 -0.000 0.000 0.257 711 S C 0.024 174.619 174.600 -0.009 0.000 1.327 711 S CA -0.268 57.918 58.200 -0.022 0.000 0.984 711 S CB 0.164 63.354 63.200 -0.017 0.000 0.941 711 S HN 0.485 nan 8.310 nan 0.000 0.576 712 L N 0.000 121.220 121.223 -0.005 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 0.002 0.000 0.813 712 L CB 0.000 42.064 42.059 0.009 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502