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 3brv_1_A DATA FIRST_RESID 705 DATA SEQUENCE SEELVAEAHN LCTLLENAIQ DTVREQDQSF TALDWSWLQ 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 705 S HA 0.000 nan 4.470 nan 0.000 0.327 705 S C 0.000 174.603 174.600 0.004 0.000 1.055 705 S CA 0.000 58.202 58.200 0.003 0.000 1.107 705 S CB 0.000 63.203 63.200 0.005 0.000 0.593 706 E N 2.920 123.122 120.200 0.003 0.000 2.110 706 E HA -0.107 4.297 4.350 0.090 0.000 0.193 706 E C 1.436 178.041 176.600 0.008 0.000 0.988 706 E CA 1.769 58.171 56.400 0.003 0.000 0.804 706 E CB -0.679 29.021 29.700 0.001 0.000 0.745 706 E HN 0.845 nan 8.360 nan 0.000 0.458 707 E N -0.460 119.747 120.200 0.010 0.000 2.046 707 E HA -0.007 4.397 4.350 0.090 0.000 0.190 707 E C 2.361 178.971 176.600 0.018 0.000 0.982 707 E CA 0.728 57.137 56.400 0.014 0.000 0.800 707 E CB -0.122 29.584 29.700 0.011 0.000 0.756 707 E HN 0.499 nan 8.360 nan 0.000 0.449 708 L N 0.556 121.787 121.223 0.014 0.000 2.081 708 L HA -0.214 4.180 4.340 0.090 0.000 0.212 708 L C 2.470 179.354 176.870 0.023 0.000 1.080 708 L CA 0.817 55.666 54.840 0.016 0.000 0.754 708 L CB -0.314 41.752 42.059 0.012 0.000 0.893 708 L HN 0.076 nan 8.230 nan 0.000 0.433 709 V N -0.373 119.553 119.914 0.021 0.000 2.379 709 V HA -0.236 3.938 4.120 0.090 0.000 0.245 709 V C 2.654 178.776 176.094 0.046 0.000 1.044 709 V CA 1.686 64.001 62.300 0.025 0.000 1.036 709 V CB -0.516 31.312 31.823 0.008 0.000 0.664 709 V HN 0.474 nan 8.190 nan 0.000 0.453 710 A N -0.736 122.111 122.820 0.045 0.000 1.902 710 A HA -0.259 4.115 4.320 0.090 0.000 0.217 710 A C 2.252 179.889 177.584 0.088 0.000 1.181 710 A CA 1.935 54.016 52.037 0.073 0.000 0.623 710 A CB -0.514 18.515 19.000 0.048 0.000 0.818 710 A HN 0.583 nan 8.150 nan 0.000 0.443 711 E N -0.342 119.890 120.200 0.053 0.000 2.110 711 E HA -0.132 4.272 4.350 0.090 0.000 0.193 711 E C 2.165 178.790 176.600 0.042 0.000 0.988 711 E CA 0.899 57.322 56.400 0.039 0.000 0.804 711 E CB -0.191 29.523 29.700 0.025 0.000 0.745 711 E HN 0.577 nan 8.360 nan 0.000 0.458 712 A N 0.287 123.140 122.820 0.056 0.000 1.873 712 A HA -0.218 4.156 4.320 0.090 0.000 0.215 712 A C 1.923 179.555 177.584 0.079 0.000 1.186 712 A CA 1.835 53.904 52.037 0.054 0.000 0.616 712 A CB -0.858 18.171 19.000 0.048 0.000 0.823 712 A HN 0.417 nan 8.150 nan 0.000 0.442 713 H N 0.697 119.768 119.070 0.002 0.000 2.319 713 H HA -0.150 4.461 4.556 0.091 0.000 0.297 713 H C 1.927 177.256 175.328 0.002 0.000 1.097 713 H CA 2.301 58.350 56.048 0.002 0.000 1.285 713 H CB -0.235 29.528 29.762 0.002 0.000 1.368 713 H HN 0.425 nan 8.280 nan 0.000 0.495 714 N N 0.017 118.679 118.700 -0.063 0.000 2.104 714 N HA -0.122 4.672 4.740 0.090 0.000 0.190 714 N C 2.104 177.552 175.510 -0.103 0.000 1.024 714 N CA 1.418 54.391 53.050 -0.128 0.000 0.853 714 N CB -0.386 38.080 38.487 -0.036 0.000 1.008 714 N HN 0.390 nan 8.380 nan 0.000 0.424 715 L N -0.403 120.790 121.223 -0.049 0.000 2.093 715 L HA -0.117 4.277 4.340 0.090 0.000 0.208 715 L C 2.206 179.052 176.870 -0.039 0.000 1.085 715 L CA 0.611 55.431 54.840 -0.034 0.000 0.755 715 L CB -0.357 41.695 42.059 -0.011 0.000 0.904 715 L HN 0.226 nan 8.230 nan 0.000 0.435 716 C N -0.706 118.568 119.300 -0.042 0.000 2.425 716 C HA -0.138 4.376 4.460 0.090 0.000 0.277 716 C C 2.932 177.883 174.990 -0.065 0.000 1.280 716 C CA 1.305 60.302 59.018 -0.035 0.000 1.744 716 C CB -0.830 26.910 27.740 -0.000 0.000 1.989 716 C HN 0.524 nan 8.230 nan 0.000 0.491 717 T N 1.571 116.045 114.554 -0.133 0.000 2.701 717 T HA -0.074 4.330 4.350 0.090 0.000 0.263 717 T C 1.748 176.400 174.700 -0.079 0.000 1.040 717 T CA 1.170 63.186 62.100 -0.139 0.000 1.147 717 T CB -0.320 68.403 68.868 -0.242 0.000 0.865 717 T HN 0.435 nan 8.240 nan 0.000 0.426 718 L N 0.533 121.714 121.223 -0.071 0.000 1.990 718 L HA -0.143 4.251 4.340 0.090 0.000 0.213 718 L C 2.494 179.347 176.870 -0.029 0.000 1.072 718 L CA 1.126 55.940 54.840 -0.042 0.000 0.755 718 L CB -0.711 41.326 42.059 -0.035 0.000 0.889 718 L HN 0.206 nan 8.230 nan 0.000 0.432 719 L N -0.150 121.057 121.223 -0.026 0.000 2.012 719 L HA -0.240 4.155 4.340 0.090 0.000 0.210 719 L C 2.471 179.333 176.870 -0.014 0.000 1.073 719 L CA 1.788 56.618 54.840 -0.015 0.000 0.748 719 L CB -0.481 41.572 42.059 -0.011 0.000 0.891 719 L HN 0.216 nan 8.230 nan 0.000 0.431 720 E N -0.305 119.884 120.200 -0.019 0.000 2.049 720 E HA -0.287 4.117 4.350 0.090 0.000 0.198 720 E C 1.989 178.581 176.600 -0.012 0.000 1.007 720 E CA 1.992 58.384 56.400 -0.014 0.000 0.809 720 E CB -0.343 29.347 29.700 -0.017 0.000 0.749 720 E HN 0.690 nan 8.360 nan 0.000 0.450 721 N N 0.090 118.779 118.700 -0.018 0.000 2.120 721 N HA -0.137 4.657 4.740 0.090 0.000 0.188 721 N C 1.902 177.407 175.510 -0.008 0.000 1.024 721 N CA 0.695 53.736 53.050 -0.014 0.000 0.852 721 N CB -0.094 38.381 38.487 -0.019 0.000 1.003 721 N HN 0.090 nan 8.380 nan 0.000 0.424 722 A N 1.633 124.448 122.820 -0.009 0.000 1.902 722 A HA -0.094 4.280 4.320 0.090 0.000 0.217 722 A C 2.090 179.673 177.584 -0.001 0.000 1.181 722 A CA 0.951 52.985 52.037 -0.004 0.000 0.623 722 A CB -0.462 18.535 19.000 -0.005 0.000 0.818 722 A HN 0.164 nan 8.150 nan 0.000 0.443 723 I N -0.457 120.112 120.570 -0.001 0.000 2.315 723 I HA -0.244 3.980 4.170 0.090 0.000 0.248 723 I C 3.238 179.357 176.117 0.004 0.000 1.117 723 I CA 1.641 62.942 61.300 0.002 0.000 1.404 723 I CB -1.545 36.457 38.000 0.002 0.000 1.071 723 I HN 0.604 nan 8.210 nan 0.000 0.419 724 Q N 0.764 120.565 119.800 0.002 0.000 2.050 724 Q HA -0.256 4.138 4.340 0.090 0.000 0.202 724 Q C 1.924 177.926 176.000 0.004 0.000 0.980 724 Q CA 2.027 57.832 55.803 0.003 0.000 0.840 724 Q CB -0.972 27.767 28.738 0.000 0.000 0.898 724 Q HN 0.466 nan 8.270 nan 0.000 0.424 725 D N -0.276 120.125 120.400 0.003 0.000 2.116 725 D HA -0.129 4.565 4.640 0.090 0.000 0.193 725 D C 1.986 178.290 176.300 0.008 0.000 0.998 725 D CA 2.159 56.161 54.000 0.004 0.000 0.836 725 D CB -0.222 40.580 40.800 0.002 0.000 0.951 725 D HN 0.551 nan 8.370 nan 0.000 0.449 726 T N 0.678 115.237 114.554 0.009 0.000 2.652 726 T HA -0.110 4.294 4.350 0.090 0.000 0.267 726 T C 1.501 176.211 174.700 0.016 0.000 1.039 726 T CA 0.698 62.807 62.100 0.014 0.000 1.153 726 T CB -0.150 68.726 68.868 0.013 0.000 0.863 726 T HN -0.042 nan 8.240 nan 0.000 0.428 727 V N 1.787 121.710 119.914 0.014 0.000 2.248 727 V HA 0.515 4.689 4.120 0.090 0.000 0.309 727 V C 1.351 177.454 176.094 0.014 0.000 1.722 727 V CA 0.843 63.152 62.300 0.015 0.000 1.693 727 V CB -1.199 30.631 31.823 0.013 0.000 1.470 727 V HN 0.569 nan 8.190 nan 0.000 0.518 728 R N 0.111 120.620 120.500 0.014 0.000 3.643 728 R HA 0.269 4.663 4.340 0.090 0.000 0.069 728 R C 1.908 178.215 176.300 0.011 0.000 0.766 728 R CA 1.262 57.368 56.100 0.010 0.000 2.179 728 R CB -0.448 29.856 30.300 0.006 0.000 1.514 728 R HN 0.421 nan 8.270 nan 0.000 0.455 729 E N 0.873 121.080 120.200 0.012 0.000 2.070 729 E HA -0.248 4.156 4.350 0.090 0.000 0.197 729 E C 1.808 178.424 176.600 0.025 0.000 1.004 729 E CA 1.709 58.118 56.400 0.014 0.000 0.805 729 E CB -0.593 29.117 29.700 0.017 0.000 0.744 729 E HN 0.617 nan 8.360 nan 0.000 0.451 730 Q N 0.194 120.015 119.800 0.035 0.000 2.436 730 Q HA -0.116 4.278 4.340 0.090 0.000 0.209 730 Q C 0.894 176.926 176.000 0.053 0.000 0.965 730 Q CA 1.091 56.926 55.803 0.054 0.000 0.910 730 Q CB -0.137 28.632 28.738 0.052 0.000 0.980 730 Q HN 0.578 nan 8.270 nan 0.000 0.491 731 D N 0.345 120.765 120.400 0.034 0.000 2.349 731 D HA -0.032 4.662 4.640 0.090 0.000 0.224 731 D C -0.260 176.052 176.300 0.020 0.000 1.029 731 D CA 0.255 54.273 54.000 0.030 0.000 0.879 731 D CB 0.471 41.283 40.800 0.021 0.000 0.906 731 D HN 0.223 nan 8.370 nan 0.000 0.528 732 Q N 0.956 120.761 119.800 0.008 0.000 2.369 732 Q HA 0.134 4.528 4.340 0.090 0.000 0.247 732 Q C -0.095 175.889 176.000 -0.026 0.000 1.083 732 Q CA -0.021 55.768 55.803 -0.024 0.000 0.905 732 Q CB 1.262 29.970 28.738 -0.050 0.000 1.305 732 Q HN -0.069 nan 8.270 nan 0.000 0.465 733 S N 1.465 117.170 115.700 0.008 0.000 2.608 733 S HA 0.393 4.917 4.470 0.090 0.000 0.291 733 S C 0.527 175.183 174.600 0.092 0.000 1.146 733 S CA -0.557 57.699 58.200 0.093 0.000 1.043 733 S CB 0.503 63.775 63.200 0.121 0.000 1.037 733 S HN 0.474 nan 8.310 nan 0.000 0.520 734 F N 1.809 121.859 119.950 0.166 0.000 2.546 734 F HA 0.001 4.540 4.527 0.022 0.000 0.298 734 F C 2.769 178.836 175.800 0.444 0.000 1.120 734 F CA 1.290 59.469 58.000 0.298 0.000 1.456 734 F CB -0.621 38.598 39.000 0.364 0.000 1.088 734 F HN 0.801 nan 8.300 nan 0.000 0.572 735 T N -2.548 112.251 114.554 0.408 0.000 2.897 735 T HA -0.161 4.243 4.350 0.090 0.000 0.271 735 T C 2.049 176.914 174.700 0.274 0.000 1.084 735 T CA 0.978 63.254 62.100 0.295 0.000 1.123 735 T CB -0.480 68.474 68.868 0.144 0.000 0.865 735 T HN 0.224 nan 8.240 nan 0.000 0.496 736 A N 0.995 123.938 122.820 0.204 0.000 2.016 736 A HA 0.424 4.799 4.320 0.090 0.000 0.217 736 A C 1.210 178.845 177.584 0.084 0.000 1.162 736 A CA -0.008 52.094 52.037 0.109 0.000 0.662 736 A CB -0.463 18.555 19.000 0.031 0.000 0.812 736 A HN 0.573 nan 8.150 nan 0.000 0.450 737 L N 0.309 121.587 121.223 0.091 0.000 2.473 737 L HA 0.098 4.492 4.340 0.090 0.000 0.268 737 L C 0.101 176.932 176.870 -0.065 0.000 1.215 737 L CA -0.333 54.460 54.840 -0.078 0.000 0.823 737 L CB 0.155 42.054 42.059 -0.266 0.000 1.099 737 L HN 0.239 nan 8.230 nan 0.000 0.483 738 D N 0.273 120.615 120.400 -0.097 0.000 2.325 738 D HA 0.093 4.787 4.640 0.090 0.000 0.251 738 D C -0.322 175.960 176.300 -0.030 0.000 1.196 738 D CA 0.073 54.078 54.000 0.008 0.000 0.866 738 D CB 0.474 41.309 40.800 0.058 0.000 1.101 738 D HN 0.255 nan 8.370 nan 0.000 0.476 739 W N 2.224 123.536 121.300 0.020 0.000 2.991 739 W HA 0.128 4.832 4.660 0.073 0.000 0.391 739 W C 1.987 178.190 176.519 -0.528 0.000 1.054 739 W CA -0.265 56.909 57.345 -0.286 0.000 1.856 739 W CB 0.164 29.487 29.460 -0.228 0.000 1.132 739 W HN 0.475 nan 8.180 nan 0.000 0.601 740 S N 0.071 115.738 115.700 -0.054 0.000 2.515 740 S HA -0.157 4.367 4.470 0.090 0.000 0.231 740 S C 1.458 176.035 174.600 -0.038 0.000 0.987 740 S CA 0.697 58.875 58.200 -0.037 0.000 0.936 740 S CB -0.942 62.288 63.200 0.050 0.000 0.766 740 S HN 0.549 nan 8.310 nan 0.000 0.528 741 W N 1.387 122.735 121.300 0.080 0.000 2.721 741 W HA 0.193 4.904 4.660 0.085 0.000 0.245 741 W C 0.852 177.423 176.519 0.086 0.000 1.276 741 W CA -0.259 57.122 57.345 0.060 0.000 1.342 741 W CB -0.928 28.550 29.460 0.030 0.000 1.135 741 W HN 0.283 nan 8.180 nan 0.000 0.654 742 L N 0.361 121.266 121.223 -0.529 0.000 2.291 742 L HA -0.018 4.376 4.340 0.090 0.000 0.214 742 L C 0.878 177.681 176.870 -0.112 0.000 1.120 742 L CA 1.152 55.777 54.840 -0.358 0.000 0.799 742 L CB -0.728 41.047 42.059 -0.474 0.000 0.925 742 L HN -0.005 nan 8.230 nan 0.000 0.446 743 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 743 Q HA 0.000 4.394 4.340 0.090 0.000 0.214 743 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 743 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 743 Q HN 0.000 nan 8.270 nan 0.000 0.481