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 2bn5_1_A DATA FIRST_RESID 651 DATA SEQUENCE GADYSAQWAE YYRSVGKIEE AEAIEKTLKN KQN 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 651 G C 0.000 174.830 174.900 -0.117 0.000 0.946 651 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 652 A N 3.333 126.077 122.820 -0.127 0.000 2.503 652 A HA 0.037 4.203 4.320 -0.255 0.000 0.275 652 A C -2.252 175.255 177.584 -0.129 0.000 1.339 652 A CA 0.466 52.362 52.037 -0.236 0.000 0.984 652 A CB 1.117 19.878 19.000 -0.399 0.000 1.382 652 A HN 0.450 8.552 8.150 -0.081 0.000 0.609 653 D N 3.146 123.509 120.400 -0.063 0.000 2.619 653 D HA 0.071 4.759 4.640 0.081 0.000 0.224 653 D C -0.564 175.773 176.300 0.061 0.000 1.133 653 D CA -0.048 53.969 54.000 0.028 0.000 1.017 653 D CB -0.630 40.172 40.800 0.003 0.000 1.077 653 D HN 0.303 8.620 8.370 -0.089 0.000 0.503 654 Y N -1.953 118.209 120.300 -0.230 0.000 2.430 654 Y HA 0.342 4.694 4.550 -0.330 0.000 0.254 654 Y C 0.172 175.981 175.900 -0.151 0.000 1.088 654 Y CA -1.273 56.586 58.100 -0.403 0.000 1.267 654 Y CB 0.165 38.045 38.460 -0.966 0.000 1.204 654 Y HN -0.620 7.985 8.280 0.614 0.042 0.515 655 S N 3.470 119.105 115.700 -0.110 0.000 2.441 655 S HA -0.457 3.876 4.470 -0.227 0.000 0.242 655 S C 1.436 176.071 174.600 0.059 0.000 1.018 655 S CA 2.902 61.040 58.200 -0.102 0.000 0.988 655 S CB -0.722 62.481 63.200 0.005 0.000 0.778 655 S HN 0.387 8.848 8.310 0.252 0.000 0.498 656 A N 2.154 125.011 122.820 0.061 0.000 1.825 656 A HA -0.188 4.162 4.320 0.050 0.000 0.214 656 A C 2.220 179.849 177.584 0.074 0.000 1.206 656 A CA 3.069 55.141 52.037 0.059 0.000 0.609 656 A CB -0.977 18.047 19.000 0.040 0.000 0.851 656 A HN -0.039 8.093 8.150 0.052 0.050 0.445 657 Q N -1.196 118.676 119.800 0.120 0.000 2.369 657 Q HA -0.222 4.098 4.340 -0.032 0.000 0.206 657 Q C 2.297 178.445 176.000 0.245 0.000 0.963 657 Q CA 2.607 58.486 55.803 0.128 0.000 0.894 657 Q CB -0.170 28.703 28.738 0.224 0.000 0.965 657 Q HN -0.080 8.258 8.270 0.112 0.000 0.475 658 W N -1.876 119.365 121.300 -0.099 0.000 2.494 658 W HA -0.163 4.607 4.660 0.183 0.000 0.286 658 W C 0.913 177.461 176.519 0.049 0.000 1.218 658 W CA 1.436 58.778 57.345 -0.005 0.000 1.313 658 W CB 0.709 30.043 29.460 -0.210 0.000 1.105 658 W HN 0.594 8.866 8.180 0.414 0.156 0.561 659 A N -0.972 122.014 122.820 0.277 0.000 1.968 659 A HA -0.323 4.332 4.320 0.558 0.000 0.217 659 A C 1.271 178.907 177.584 0.087 0.000 1.169 659 A CA 2.973 55.170 52.037 0.268 0.000 0.638 659 A CB -0.634 18.460 19.000 0.157 0.000 0.812 659 A HN 0.482 8.552 8.150 0.227 0.217 0.446 660 E N -1.582 118.582 120.200 -0.060 0.000 2.219 660 E HA -0.336 3.963 4.350 -0.086 0.000 0.198 660 E C 1.123 177.581 176.600 -0.235 0.000 0.998 660 E CA 2.643 58.941 56.400 -0.172 0.000 0.818 660 E CB -0.746 28.793 29.700 -0.269 0.000 0.741 660 E HN -0.215 8.108 8.360 -0.039 0.014 0.477 661 Y N -2.490 117.658 120.300 -0.253 0.000 2.114 661 Y HA -0.299 4.064 4.550 -0.313 0.000 0.284 661 Y C 2.107 177.780 175.900 -0.379 0.000 1.119 661 Y CA 2.632 60.466 58.100 -0.444 0.000 1.108 661 Y CB 0.217 38.175 38.460 -0.837 0.000 0.995 661 Y HN -0.870 7.062 8.280 -0.339 0.145 0.491 662 Y N -3.477 116.879 120.300 0.093 0.000 2.483 662 Y HA -0.313 4.249 4.550 0.021 0.000 0.291 662 Y C 2.210 178.121 175.900 0.019 0.000 1.143 662 Y CA 2.817 60.937 58.100 0.032 0.000 1.289 662 Y CB -0.935 37.535 38.460 0.018 0.000 0.983 662 Y HN -0.750 7.158 8.280 -0.621 0.000 0.556 663 R N -2.449 118.116 120.500 0.108 0.000 2.313 663 R HA -0.095 4.291 4.340 0.076 0.000 0.199 663 R C 0.294 176.610 176.300 0.027 0.000 0.958 663 R CA 1.451 57.587 56.100 0.059 0.000 1.047 663 R CB 0.372 30.690 30.300 0.030 0.000 0.955 663 R HN 0.136 8.275 8.270 0.066 0.170 0.481 664 S N -3.358 112.354 115.700 0.020 0.000 2.967 664 S HA 0.006 4.483 4.470 0.013 0.000 0.236 664 S C -0.698 173.907 174.600 0.009 0.000 0.804 664 S CA 0.320 58.525 58.200 0.009 0.000 1.223 664 S CB 1.266 64.462 63.200 -0.007 0.000 1.268 664 S HN 0.016 8.135 8.310 0.024 0.206 0.573 665 V N 1.548 121.471 119.914 0.015 0.000 3.556 665 V HA 0.296 4.408 4.120 -0.013 0.000 0.287 665 V C -1.422 174.684 176.094 0.020 0.000 1.422 665 V CA -1.534 60.763 62.300 -0.005 0.000 1.038 665 V CB 2.103 33.886 31.823 -0.067 0.000 0.850 665 V HN -0.281 7.828 8.190 0.036 0.102 0.437 666 G N 0.252 109.079 108.800 0.045 0.000 2.441 666 G HA2 -0.156 3.825 3.960 0.035 0.000 0.139 666 G HA3 -0.156 3.823 3.960 0.032 0.000 0.139 666 G C -1.069 173.871 174.900 0.068 0.000 1.067 666 G CA 0.119 45.246 45.100 0.045 0.000 0.766 666 G HN -0.653 7.668 8.290 0.052 0.000 0.484 667 K N -4.576 115.876 120.400 0.086 0.000 3.087 667 K HA 0.081 4.431 4.320 0.050 0.000 0.164 667 K C -1.401 175.255 176.600 0.094 0.000 1.484 667 K CA -0.407 55.930 56.287 0.083 0.000 0.668 667 K CB -0.432 32.123 32.500 0.093 0.000 1.172 667 K HN -0.625 7.675 8.250 0.083 0.000 0.410 668 I N 3.206 123.818 120.570 0.071 0.000 2.118 668 I HA -0.519 3.789 4.170 0.086 -0.086 0.241 668 I C 1.714 177.859 176.117 0.047 0.000 1.070 668 I CA 2.798 64.136 61.300 0.063 0.000 1.327 668 I CB -0.374 37.650 38.000 0.039 0.000 1.034 668 I HN 0.165 8.409 8.210 0.056 0.000 0.405 669 E N -1.549 118.669 120.200 0.029 0.000 2.130 669 E HA -0.441 3.918 4.350 0.015 0.000 0.196 669 E C 2.211 178.816 176.600 0.007 0.000 0.998 669 E CA 3.461 59.870 56.400 0.016 0.000 0.806 669 E CB -0.610 29.096 29.700 0.010 0.000 0.738 669 E HN 0.140 8.518 8.360 0.029 0.000 0.459 670 E N -2.099 118.102 120.200 0.002 0.000 2.216 670 E HA -0.120 4.206 4.350 -0.041 0.000 0.192 670 E C 1.370 177.944 176.600 -0.044 0.000 0.988 670 E CA 2.297 58.675 56.400 -0.038 0.000 0.834 670 E CB -0.203 29.456 29.700 -0.069 0.000 0.772 670 E HN -0.068 8.184 8.360 0.016 0.118 0.479 671 A N 0.475 123.318 122.820 0.038 0.000 1.972 671 A HA -0.342 4.049 4.320 0.118 0.000 0.219 671 A C 1.858 179.476 177.584 0.056 0.000 1.169 671 A CA 3.172 55.273 52.037 0.105 0.000 0.635 671 A CB -0.846 18.260 19.000 0.177 0.000 0.810 671 A HN 0.392 8.321 8.150 0.062 0.258 0.446 672 E N -2.968 117.251 120.200 0.032 0.000 2.204 672 E HA -0.333 4.035 4.350 0.029 0.000 0.195 672 E C 1.857 178.462 176.600 0.009 0.000 0.990 672 E CA 2.642 59.055 56.400 0.021 0.000 0.821 672 E CB -0.323 29.386 29.700 0.015 0.000 0.750 672 E HN -0.093 8.170 8.360 0.029 0.115 0.477 673 A N -1.227 121.587 122.820 -0.010 0.000 1.929 673 A HA -0.167 4.146 4.320 -0.010 0.000 0.216 673 A C 1.889 179.461 177.584 -0.019 0.000 1.176 673 A CA 2.650 54.674 52.037 -0.022 0.000 0.628 673 A CB -0.540 18.431 19.000 -0.048 0.000 0.816 673 A HN -0.130 7.831 8.150 -0.017 0.179 0.444 674 I N -0.727 119.828 120.570 -0.026 0.000 2.179 674 I HA -0.441 3.714 4.170 -0.026 0.000 0.242 674 I C 2.202 178.336 176.117 0.028 0.000 1.088 674 I CA 3.542 64.840 61.300 -0.004 0.000 1.357 674 I CB 0.061 38.095 38.000 0.056 0.000 1.051 674 I HN -0.852 7.227 8.210 -0.032 0.112 0.409 675 E N -1.044 119.179 120.200 0.038 0.000 2.233 675 E HA -0.424 3.952 4.350 0.044 0.000 0.199 675 E C 2.544 179.164 176.600 0.034 0.000 1.004 675 E CA 3.029 59.451 56.400 0.037 0.000 0.819 675 E CB -0.544 29.175 29.700 0.032 0.000 0.738 675 E HN -0.343 8.041 8.360 0.040 0.000 0.478 676 K N -1.420 118.996 120.400 0.027 0.000 2.209 676 K HA -0.221 4.114 4.320 0.024 0.000 0.204 676 K C 2.422 179.046 176.600 0.041 0.000 1.048 676 K CA 2.755 59.058 56.287 0.027 0.000 0.940 676 K CB -0.079 32.431 32.500 0.018 0.000 0.729 676 K HN -0.582 7.523 8.250 0.021 0.158 0.451 677 T N 1.741 116.330 114.554 0.059 0.000 2.915 677 T HA -0.226 4.176 4.350 0.087 0.000 0.269 677 T C 1.631 176.391 174.700 0.100 0.000 1.071 677 T CA 2.905 65.065 62.100 0.101 0.000 1.132 677 T CB -0.673 68.301 68.868 0.175 0.000 0.878 677 T HN 0.490 8.594 8.240 0.049 0.165 0.479 678 L N 0.239 121.509 121.223 0.077 0.000 2.127 678 L HA -0.332 4.056 4.340 0.081 0.000 0.211 678 L C 0.816 177.712 176.870 0.042 0.000 1.089 678 L CA 2.275 57.153 54.840 0.063 0.000 0.757 678 L CB -0.545 41.541 42.059 0.046 0.000 0.899 678 L HN -0.559 7.559 8.230 0.064 0.151 0.434 679 K N -3.842 116.580 120.400 0.036 0.000 2.281 679 K HA -0.289 4.042 4.320 0.019 0.000 0.203 679 K C 0.346 176.958 176.600 0.021 0.000 1.046 679 K CA 0.782 57.084 56.287 0.024 0.000 0.938 679 K CB -0.130 32.383 32.500 0.021 0.000 0.737 679 K HN -0.622 7.528 8.250 0.039 0.124 0.458 680 N N 0.355 119.072 118.700 0.029 0.000 2.328 680 N HA -0.266 4.482 4.740 0.013 0.000 0.290 680 N C -0.490 175.021 175.510 0.002 0.000 1.355 680 N CA 1.111 54.171 53.050 0.017 0.000 1.009 680 N CB -0.646 37.855 38.487 0.022 0.000 1.426 680 N HN -0.106 8.099 8.380 0.044 0.202 0.488 681 K N 4.372 124.771 120.400 -0.001 0.000 2.972 681 K HA 0.273 4.586 4.320 -0.011 0.000 0.209 681 K C -0.333 176.261 176.600 -0.009 0.000 1.128 681 K CA -0.308 55.975 56.287 -0.006 0.000 1.024 681 K CB 0.322 32.820 32.500 -0.002 0.000 0.754 681 K HN 0.021 8.272 8.250 0.002 0.000 0.454 682 Q N -0.494 119.299 119.800 -0.011 0.000 2.242 682 Q HA 0.127 4.462 4.340 -0.009 0.000 0.246 682 Q C -1.115 174.876 176.000 -0.016 0.000 0.883 682 Q CA 0.303 56.100 55.803 -0.011 0.000 0.984 682 Q CB 0.327 29.060 28.738 -0.009 0.000 1.096 682 Q HN -0.096 8.355 8.270 -0.012 -0.188 0.452 683 N N 0.000 118.688 118.700 -0.020 0.000 1.763 683 N HA 0.000 4.724 4.740 -0.026 0.000 0.220 683 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 683 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 683 N HN 0.000 8.271 8.380 -0.019 0.098 0.667