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 3a9j_1_C DATA FIRST_RESID 662 DATA SEQUENCE GHMGAQWNCT ACTFLNHPAL IRCEQCEMPR HF 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 662 G HA2 0.000 nan 3.960 nan 0.000 0.244 662 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 662 G C 0.000 174.914 174.900 0.023 0.000 0.946 662 G CA 0.000 45.141 45.100 0.069 0.000 0.502 663 H N 0.086 119.168 119.070 0.021 0.000 2.472 663 H HA 0.467 5.028 4.556 0.009 0.000 0.335 663 H C 0.204 175.549 175.328 0.029 0.000 1.136 663 H CA -0.633 55.428 56.048 0.022 0.000 1.264 663 H CB 1.843 31.611 29.762 0.011 0.000 1.486 663 H HN 0.405 nan 8.280 nan 0.000 0.517 664 M N 1.996 121.660 119.600 0.106 0.000 2.245 664 M HA 0.122 4.608 4.480 0.010 0.000 0.335 664 M C 0.231 176.580 176.300 0.082 0.000 1.155 664 M CA 0.447 55.792 55.300 0.076 0.000 1.055 664 M CB -0.168 32.463 32.600 0.053 0.000 1.670 664 M HN 0.799 nan 8.290 nan 0.000 0.447 665 G N 2.633 111.460 108.800 0.045 0.000 2.634 665 G HA2 0.752 4.718 3.960 0.010 0.000 0.309 665 G HA3 0.752 4.718 3.960 0.010 0.000 0.309 665 G C -1.767 173.144 174.900 0.018 0.000 1.299 665 G CA -0.422 44.702 45.100 0.040 0.000 0.798 665 G HN 1.011 nan 8.290 nan 0.000 0.490 666 A N -0.484 122.355 122.820 0.032 0.000 2.407 666 A HA 0.564 4.889 4.320 0.010 0.000 0.248 666 A C 0.641 178.262 177.584 0.061 0.000 1.082 666 A CA -0.055 51.997 52.037 0.026 0.000 0.785 666 A CB -0.002 19.019 19.000 0.034 0.000 1.020 666 A HN 0.627 nan 8.150 nan 0.000 0.489 667 Q N 0.939 120.737 119.800 -0.003 0.000 2.414 667 Q HA 0.106 4.452 4.340 0.010 0.000 0.288 667 Q C -0.592 175.468 176.000 0.100 0.000 1.086 667 Q CA 0.938 56.732 55.803 -0.016 0.000 0.943 667 Q CB 0.465 29.127 28.738 -0.126 0.000 1.282 667 Q HN 0.770 nan 8.270 nan 0.000 0.438 668 W N 1.113 122.372 121.300 -0.069 0.000 2.785 668 W HA 0.483 5.149 4.660 0.010 0.000 0.333 668 W C -1.385 175.104 176.519 -0.050 0.000 1.062 668 W CA -1.089 56.226 57.345 -0.051 0.000 1.233 668 W CB 0.339 29.772 29.460 -0.044 0.000 1.413 668 W HN 0.485 nan 8.180 nan 0.000 0.489 669 N N 1.991 120.756 118.700 0.108 0.000 2.444 669 N HA 0.214 4.959 4.740 0.010 0.000 0.271 669 N C -0.158 175.460 175.510 0.180 0.000 1.069 669 N CA -0.057 52.991 53.050 -0.004 0.000 0.965 669 N CB 1.171 39.663 38.487 0.008 0.000 1.092 669 N HN 0.538 nan 8.380 nan 0.000 0.476 670 C N 2.763 122.105 119.300 0.070 0.000 2.596 670 C HA 0.017 4.483 4.460 0.010 0.000 0.414 670 C C 2.133 177.250 174.990 0.213 0.000 1.396 670 C CA 0.061 59.233 59.018 0.257 0.000 1.698 670 C CB -0.997 26.826 27.740 0.140 0.000 2.572 670 C HN 0.918 nan 8.230 nan 0.000 0.604 671 T N 2.901 117.610 114.554 0.259 0.000 3.085 671 T HA 0.062 4.418 4.350 0.010 0.000 0.263 671 T C 1.552 176.315 174.700 0.105 0.000 1.127 671 T CA 1.013 63.225 62.100 0.186 0.000 1.103 671 T CB -0.078 68.948 68.868 0.263 0.000 0.921 671 T HN 0.920 nan 8.240 nan 0.000 0.510 672 A N 1.095 123.967 122.820 0.087 0.000 1.878 672 A HA 0.156 4.482 4.320 0.010 0.000 0.213 672 A C 2.535 180.146 177.584 0.045 0.000 1.192 672 A CA 0.984 53.043 52.037 0.037 0.000 0.619 672 A CB -0.826 18.183 19.000 0.014 0.000 0.837 672 A HN 0.902 nan 8.150 nan 0.000 0.446 673 C N -3.416 115.923 119.300 0.065 0.000 3.392 673 C HA 0.454 4.920 4.460 0.010 0.000 0.301 673 C C 1.540 176.576 174.990 0.075 0.000 1.354 673 C CA 1.103 60.156 59.018 0.058 0.000 1.732 673 C CB -0.110 27.659 27.740 0.048 0.000 2.269 673 C HN 1.337 nan 8.230 nan 0.000 0.673 674 T N -2.422 112.179 114.554 0.078 0.000 7.058 674 T HA -0.275 4.081 4.350 0.010 0.000 0.289 674 T C -0.160 174.554 174.700 0.024 0.000 2.142 674 T CA 0.916 63.047 62.100 0.051 0.000 3.531 674 T CB -2.840 66.048 68.868 0.034 0.000 1.423 674 T HN 1.198 nan 8.240 nan 0.000 1.040 675 F N 2.247 122.141 119.950 -0.094 0.000 2.629 675 F HA 0.496 5.021 4.527 -0.002 0.000 0.369 675 F C 0.513 176.168 175.800 -0.240 0.000 1.125 675 F CA -0.973 56.939 58.000 -0.146 0.000 1.330 675 F CB 0.503 39.408 39.000 -0.158 0.000 1.071 675 F HN 0.404 nan 8.300 nan 0.000 0.595 676 L N 7.815 128.361 121.223 -1.128 0.000 2.312 676 L HA 0.285 4.631 4.340 0.010 0.000 0.287 676 L C -0.503 175.796 176.870 -0.952 0.000 1.091 676 L CA 0.024 54.368 54.840 -0.827 0.000 0.846 676 L CB -0.521 41.183 42.059 -0.592 0.000 1.219 676 L HN 0.511 nan 8.230 nan 0.000 0.439 677 N N 2.500 120.676 118.700 -0.874 0.000 2.492 677 N HA 0.154 4.899 4.740 0.010 0.000 0.289 677 N C -0.812 174.419 175.510 -0.463 0.000 1.133 677 N CA -0.559 52.038 53.050 -0.756 0.000 0.961 677 N CB 0.989 38.564 38.487 -1.521 0.000 1.186 677 N HN 0.626 nan 8.380 nan 0.000 0.493 678 H N 1.832 120.793 119.070 -0.182 0.000 2.732 678 H HA 0.095 4.656 4.556 0.008 0.000 0.351 678 H C -1.297 174.165 175.328 0.223 0.000 1.090 678 H CA -0.895 55.161 56.048 0.014 0.000 1.431 678 H CB 1.071 30.863 29.762 0.049 0.000 1.447 678 H HN 0.367 nan 8.280 nan 0.000 0.582 679 P HA -0.097 nan 4.420 nan 0.000 0.226 679 P C 0.563 178.064 177.300 0.335 0.000 1.153 679 P CA 1.270 64.524 63.100 0.257 0.000 0.777 679 P CB 0.112 31.838 31.700 0.043 0.000 0.794 680 A N -0.480 122.665 122.820 0.542 0.000 2.167 680 A HA 0.071 4.397 4.320 0.010 0.000 0.214 680 A C 1.298 179.064 177.584 0.302 0.000 1.151 680 A CA 0.378 52.642 52.037 0.379 0.000 0.735 680 A CB -0.734 18.462 19.000 0.328 0.000 0.802 680 A HN 0.165 nan 8.150 nan 0.000 0.467 681 L N 0.250 121.714 121.223 0.401 0.000 2.307 681 L HA 0.371 4.717 4.340 0.010 0.000 0.282 681 L C 0.938 178.060 176.870 0.419 0.000 1.051 681 L CA -0.402 54.656 54.840 0.362 0.000 0.804 681 L CB 1.590 43.864 42.059 0.359 0.000 1.197 681 L HN 0.501 nan 8.230 nan 0.000 0.431 682 I N -1.220 119.495 120.570 0.242 0.000 4.018 682 I HA 0.277 4.453 4.170 0.010 0.000 0.337 682 I C 0.418 176.586 176.117 0.085 0.000 1.327 682 I CA -0.132 61.206 61.300 0.063 0.000 1.100 682 I CB 0.135 38.160 38.000 0.042 0.000 1.025 682 I HN 0.483 nan 8.210 nan 0.000 0.396 683 R N 0.628 121.297 120.500 0.281 0.000 2.670 683 R HA 0.447 4.793 4.340 0.010 0.000 0.289 683 R C -1.052 175.513 176.300 0.443 0.000 0.965 683 R CA -0.793 55.483 56.100 0.293 0.000 0.899 683 R CB 2.191 32.588 30.300 0.162 0.000 1.173 683 R HN 0.260 nan 8.270 nan 0.000 0.456 684 C N 2.360 121.920 119.300 0.433 0.000 2.634 684 C HA -0.014 4.451 4.460 0.010 0.000 0.418 684 C C 2.048 177.092 174.990 0.089 0.000 1.373 684 C CA 0.212 59.367 59.018 0.228 0.000 1.756 684 C CB -0.304 27.538 27.740 0.170 0.000 2.589 684 C HN 1.000 nan 8.230 nan 0.000 0.602 685 E N 1.693 121.908 120.200 0.024 0.000 2.204 685 E HA -0.190 4.166 4.350 0.010 0.000 0.195 685 E C 1.620 178.104 176.600 -0.193 0.000 0.990 685 E CA 1.473 57.833 56.400 -0.065 0.000 0.821 685 E CB 0.179 29.843 29.700 -0.060 0.000 0.750 685 E HN 0.807 nan 8.360 nan 0.000 0.477 686 Q N -0.770 118.870 119.800 -0.268 0.000 2.134 686 Q HA -0.023 4.323 4.340 0.010 0.000 0.195 686 Q C 2.355 178.282 176.000 -0.121 0.000 0.958 686 Q CA 1.430 57.068 55.803 -0.275 0.000 0.840 686 Q CB 0.261 28.787 28.738 -0.354 0.000 0.918 686 Q HN 0.547 nan 8.270 nan 0.000 0.467 687 C N -1.512 117.756 119.300 -0.054 0.000 3.336 687 C HA 0.457 4.923 4.460 0.010 0.000 0.291 687 C C 0.467 175.466 174.990 0.015 0.000 1.363 687 C CA -0.235 58.773 59.018 -0.016 0.000 1.737 687 C CB 0.201 27.940 27.740 -0.002 0.000 2.274 687 C HN 0.523 nan 8.230 nan 0.000 0.663 688 E N -1.151 119.073 120.200 0.040 0.000 3.673 688 E HA -0.264 4.092 4.350 0.010 0.000 0.309 688 E C 0.125 176.776 176.600 0.085 0.000 0.819 688 E CA 1.180 57.619 56.400 0.064 0.000 1.111 688 E CB -1.526 28.195 29.700 0.035 0.000 1.561 688 E HN 0.766 nan 8.360 nan 0.000 0.450 689 M N 1.018 120.676 119.600 0.097 0.000 2.238 689 M HA 0.217 4.703 4.480 0.010 0.000 0.350 689 M C -2.363 174.028 176.300 0.151 0.000 1.321 689 M CA -1.852 53.502 55.300 0.090 0.000 1.097 689 M CB 0.554 33.197 32.600 0.071 0.000 1.713 689 M HN -0.294 nan 8.290 nan 0.000 0.455 690 P HA 0.046 nan 4.420 nan 0.000 0.267 690 P C -0.169 177.135 177.300 0.007 0.000 1.200 690 P CA 0.080 63.220 63.100 0.067 0.000 0.772 690 P CB 0.421 32.165 31.700 0.073 0.000 0.855 691 R N 2.643 122.928 120.500 -0.359 0.000 2.081 691 R HA -0.103 4.243 4.340 0.010 0.000 0.235 691 R C 0.367 176.355 176.300 -0.520 0.000 1.131 691 R CA 1.259 56.839 56.100 -0.867 0.000 0.960 691 R CB -0.067 29.076 30.300 -1.928 0.000 0.856 691 R HN 0.597 nan 8.270 nan 0.000 0.436 692 H N -0.348 118.646 119.070 -0.127 0.000 2.467 692 H HA 0.246 4.809 4.556 0.012 0.000 0.326 692 H C -0.603 174.780 175.328 0.091 0.000 1.094 692 H CA -0.189 55.806 56.048 -0.089 0.000 1.253 692 H CB 0.931 30.618 29.762 -0.125 0.000 1.439 692 H HN 0.136 nan 8.280 nan 0.000 0.479 693 F N 0.000 119.983 119.950 0.054 0.000 0.000 693 F HA 0.000 4.533 4.527 0.010 0.000 0.000 693 F CA 0.000 58.019 58.000 0.031 0.000 0.000 693 F CB 0.000 39.011 39.000 0.018 0.000 0.000 693 F HN 0.000 nan 8.300 nan 0.000 0.000