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 2bn6_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 3.990 3.960 0.049 0.000 0.244 651 G C 0.000 174.941 174.900 0.069 0.000 0.946 651 G CA 0.000 45.128 45.100 0.047 0.000 0.502 652 A N 1.697 124.580 122.820 0.106 0.000 1.819 652 A HA -0.143 4.255 4.320 0.130 0.000 0.215 652 A C 0.211 177.912 177.584 0.195 0.000 1.226 652 A CA 0.445 52.586 52.037 0.174 0.000 0.608 652 A CB 0.330 19.498 19.000 0.279 0.000 0.877 652 A HN 0.648 8.861 8.150 0.105 0.000 0.452 653 D N -4.362 116.147 120.400 0.182 0.000 4.844 653 D HA -0.279 4.277 4.640 -0.139 0.000 0.239 653 D C -1.260 175.126 176.300 0.144 0.000 1.115 653 D CA 0.778 54.800 54.000 0.036 0.000 1.241 653 D CB -0.841 39.976 40.800 0.028 0.000 0.748 653 D HN 0.025 8.508 8.370 0.188 0.000 0.368 654 Y N -1.999 118.336 120.300 0.057 0.000 2.912 654 Y HA 0.130 4.716 4.550 0.060 0.000 0.250 654 Y C 0.854 176.822 175.900 0.114 0.000 1.073 654 Y CA 0.332 58.475 58.100 0.072 0.000 1.275 654 Y CB 0.114 38.613 38.460 0.065 0.000 1.470 654 Y HN -0.440 7.393 8.280 -0.744 0.000 0.447 655 S N 1.349 116.923 115.700 -0.210 0.000 2.786 655 S HA -0.092 4.501 4.470 0.206 0.000 0.223 655 S C 0.291 174.899 174.600 0.012 0.000 0.956 655 S CA 0.445 58.643 58.200 -0.003 0.000 0.961 655 S CB -0.435 62.723 63.200 -0.069 0.000 0.784 655 S HN 0.230 7.880 8.310 -1.099 0.000 0.519 656 A N 0.462 123.279 122.820 -0.004 0.000 1.963 656 A HA 0.006 4.352 4.320 0.044 0.000 0.207 656 A C 1.032 178.676 177.584 0.101 0.000 1.243 656 A CA 2.043 54.099 52.037 0.031 0.000 0.728 656 A CB 0.124 19.111 19.000 -0.021 0.000 0.895 656 A HN 0.115 8.094 8.150 -0.026 0.155 0.467 657 Q N 0.354 120.216 119.800 0.102 0.000 2.135 657 Q HA -0.328 4.059 4.340 0.079 0.000 0.204 657 Q C 1.921 178.043 176.000 0.203 0.000 0.981 657 Q CA 3.161 59.028 55.803 0.106 0.000 0.856 657 Q CB -0.203 28.567 28.738 0.053 0.000 0.902 657 Q HN -0.499 7.823 8.270 0.086 0.000 0.425 658 W N -1.011 120.325 121.300 0.059 0.000 2.453 658 W HA -0.270 4.330 4.660 -0.101 0.000 0.289 658 W C 0.816 177.298 176.519 -0.062 0.000 1.215 658 W CA 2.073 59.390 57.345 -0.047 0.000 1.297 658 W CB 0.254 29.657 29.460 -0.094 0.000 1.113 658 W HN -0.705 7.647 8.180 0.303 0.010 0.551 659 A N -2.628 120.393 122.820 0.335 0.000 2.119 659 A HA -0.313 4.240 4.320 0.387 0.000 0.217 659 A C 1.524 179.257 177.584 0.249 0.000 1.153 659 A CA 2.176 54.386 52.037 0.289 0.000 0.692 659 A CB -0.907 18.215 19.000 0.203 0.000 0.799 659 A HN 0.206 8.435 8.150 0.293 0.097 0.458 660 E N -1.574 118.754 120.200 0.212 0.000 2.107 660 E HA -0.286 4.114 4.350 0.084 0.000 0.191 660 E C 1.840 178.490 176.600 0.084 0.000 0.982 660 E CA 2.610 59.072 56.400 0.104 0.000 0.809 660 E CB -0.023 29.682 29.700 0.008 0.000 0.756 660 E HN -0.194 8.137 8.360 0.242 0.174 0.459 661 Y N -2.056 118.254 120.300 0.016 0.000 2.145 661 Y HA -0.326 4.224 4.550 0.001 0.000 0.286 661 Y C 2.727 178.688 175.900 0.100 0.000 1.145 661 Y CA 3.221 61.328 58.100 0.011 0.000 1.148 661 Y CB -0.227 38.221 38.460 -0.021 0.000 0.981 661 Y HN -0.864 7.733 8.280 0.528 0.000 0.507 662 Y N -2.279 118.220 120.300 0.333 0.000 2.298 662 Y HA -0.374 4.286 4.550 0.184 0.000 0.287 662 Y C 1.893 177.861 175.900 0.114 0.000 1.164 662 Y CA 2.643 60.856 58.100 0.189 0.000 1.229 662 Y CB -1.331 37.212 38.460 0.138 0.000 0.977 662 Y HN -0.597 7.788 8.280 0.175 0.000 0.538 663 R N -3.554 117.092 120.500 0.242 0.000 2.193 663 R HA -0.221 4.195 4.340 0.127 0.000 0.229 663 R C 1.203 177.558 176.300 0.093 0.000 1.110 663 R CA 1.889 58.068 56.100 0.132 0.000 0.988 663 R CB -0.975 29.373 30.300 0.080 0.000 0.871 663 R HN -0.541 7.728 8.270 0.242 0.146 0.458 664 S N -2.983 112.777 115.700 0.101 0.000 2.549 664 S HA 0.062 4.563 4.470 0.051 0.000 0.225 664 S C 0.368 175.029 174.600 0.101 0.000 1.039 664 S CA 0.622 58.861 58.200 0.066 0.000 0.942 664 S CB 2.123 65.329 63.200 0.011 0.000 0.881 664 S HN 0.048 8.255 8.310 0.136 0.185 0.503 665 V N 1.076 121.092 119.914 0.171 0.000 3.337 665 V HA -0.006 4.200 4.120 0.144 0.000 0.343 665 V C 0.446 176.636 176.094 0.160 0.000 1.302 665 V CA -0.890 61.523 62.300 0.189 0.000 1.268 665 V CB -0.947 31.047 31.823 0.286 0.000 1.185 665 V HN -0.100 8.109 8.190 0.216 0.111 0.447 666 G N 0.144 109.015 108.800 0.117 0.000 2.258 666 G HA2 -0.428 3.569 3.960 0.062 0.000 0.274 666 G HA3 -0.428 3.569 3.960 0.061 0.000 0.274 666 G C -0.360 174.579 174.900 0.065 0.000 1.021 666 G CA 0.912 46.058 45.100 0.077 0.000 0.798 666 G HN 0.186 8.429 8.290 0.110 0.113 0.507 667 K N -1.678 118.787 120.400 0.109 0.000 2.506 667 K HA 0.281 4.566 4.320 -0.058 0.000 0.204 667 K C 0.270 176.886 176.600 0.026 0.000 1.045 667 K CA -2.029 54.262 56.287 0.007 0.000 1.074 667 K CB 1.253 33.706 32.500 -0.078 0.000 0.842 667 K HN 0.031 8.275 8.250 0.177 0.112 0.514 668 I N 1.691 122.313 120.570 0.088 0.000 2.300 668 I HA -0.501 3.755 4.170 0.143 0.000 0.252 668 I C 0.892 177.027 176.117 0.032 0.000 1.119 668 I CA 3.334 64.685 61.300 0.086 0.000 1.384 668 I CB -0.187 37.850 38.000 0.063 0.000 1.062 668 I HN -0.255 7.945 8.210 0.090 0.064 0.426 669 E N -1.189 119.003 120.200 -0.012 0.000 2.008 669 E HA -0.333 4.093 4.350 -0.017 -0.087 0.191 669 E C 2.415 178.969 176.600 -0.077 0.000 0.986 669 E CA 3.389 59.768 56.400 -0.036 0.000 0.807 669 E CB -0.525 29.151 29.700 -0.040 0.000 0.766 669 E HN 0.086 8.408 8.360 -0.013 0.031 0.450 670 E N 0.013 120.118 120.200 -0.158 0.000 2.267 670 E HA -0.278 3.965 4.350 -0.177 0.000 0.197 670 E C 1.749 178.195 176.600 -0.256 0.000 0.998 670 E CA 2.196 58.443 56.400 -0.256 0.000 0.830 670 E CB -0.653 28.793 29.700 -0.423 0.000 0.751 670 E HN 0.012 8.277 8.360 -0.159 0.000 0.491 671 A N -1.546 121.187 122.820 -0.145 0.000 1.972 671 A HA -0.277 4.237 4.320 0.323 0.000 0.219 671 A C 1.629 179.265 177.584 0.086 0.000 1.169 671 A CA 3.058 55.173 52.037 0.131 0.000 0.635 671 A CB -0.819 18.347 19.000 0.276 0.000 0.810 671 A HN 0.577 8.416 8.150 -0.121 0.239 0.446 672 E N -1.425 118.788 120.200 0.023 0.000 2.130 672 E HA -0.374 3.993 4.350 0.029 0.000 0.196 672 E C 1.728 178.334 176.600 0.009 0.000 0.998 672 E CA 2.549 58.958 56.400 0.015 0.000 0.806 672 E CB -0.680 29.018 29.700 -0.003 0.000 0.738 672 E HN 0.043 8.262 8.360 -0.003 0.139 0.459 673 A N 0.185 122.998 122.820 -0.011 0.000 1.825 673 A HA -0.204 4.110 4.320 -0.012 0.000 0.214 673 A C 2.429 180.022 177.584 0.014 0.000 1.206 673 A CA 2.614 54.643 52.037 -0.013 0.000 0.609 673 A CB -0.786 18.187 19.000 -0.044 0.000 0.851 673 A HN -0.469 7.539 8.150 -0.035 0.121 0.445 674 I N -1.032 119.564 120.570 0.043 0.000 2.657 674 I HA -0.274 3.924 4.170 0.046 0.000 0.261 674 I C 0.891 177.054 176.117 0.077 0.000 1.212 674 I CA 1.979 63.327 61.300 0.079 0.000 1.453 674 I CB -1.038 37.062 38.000 0.166 0.000 1.092 674 I HN -0.659 7.569 8.210 0.031 0.000 0.452 675 E N -0.500 119.744 120.200 0.072 0.000 2.216 675 E HA -0.158 4.441 4.350 0.043 -0.222 0.192 675 E C 2.324 178.916 176.600 -0.012 0.000 0.988 675 E CA 1.844 58.269 56.400 0.041 0.000 0.834 675 E CB 0.021 29.754 29.700 0.055 0.000 0.772 675 E HN 0.250 8.407 8.360 0.074 0.247 0.479 676 K N -1.183 119.214 120.400 -0.005 0.000 2.365 676 K HA -0.161 4.146 4.320 -0.020 0.000 0.199 676 K C 1.188 177.771 176.600 -0.029 0.000 1.045 676 K CA 2.567 58.845 56.287 -0.015 0.000 0.962 676 K CB -0.117 32.382 32.500 -0.001 0.000 0.759 676 K HN -0.227 7.875 8.250 0.010 0.154 0.469 677 T N -2.430 112.105 114.554 -0.032 0.000 3.023 677 T HA -0.119 4.257 4.350 0.043 0.000 0.266 677 T C 1.159 175.686 174.700 -0.288 0.000 1.093 677 T CA 1.986 64.075 62.100 -0.019 0.000 1.129 677 T CB -0.389 68.526 68.868 0.077 0.000 0.899 677 T HN -0.562 7.518 8.240 -0.016 0.150 0.491 678 L N -2.655 118.324 121.223 -0.406 0.000 2.201 678 L HA -0.002 3.454 4.340 -1.551 -0.047 0.212 678 L C -0.123 176.482 176.870 -0.441 0.000 1.105 678 L CA 1.519 55.933 54.840 -0.710 0.000 0.775 678 L CB -0.212 41.638 42.059 -0.347 0.000 0.913 678 L HN -0.760 7.198 8.230 -0.217 0.142 0.440 679 K N -0.773 119.513 120.400 -0.191 0.000 2.166 679 K HA -0.307 3.977 4.320 -0.060 0.000 0.258 679 K C -0.300 176.299 176.600 -0.002 0.000 1.207 679 K CA 0.702 56.948 56.287 -0.068 0.000 1.227 679 K CB -1.367 31.118 32.500 -0.025 0.000 0.872 679 K HN -0.596 7.534 8.250 -0.158 0.025 0.426 680 N N 4.102 122.817 118.700 0.025 0.000 2.660 680 N HA 0.130 4.958 4.740 0.147 0.000 0.316 680 N C -0.538 175.019 175.510 0.079 0.000 1.774 680 N CA -0.428 52.697 53.050 0.125 0.000 0.946 680 N CB 0.200 38.853 38.487 0.277 0.000 1.322 680 N HN -0.176 8.195 8.380 -0.013 0.000 0.492 681 K N -0.768 119.662 120.400 0.049 0.000 2.262 681 K HA 0.095 4.438 4.320 0.038 0.000 0.200 681 K C 1.226 177.847 176.600 0.035 0.000 1.058 681 K CA 1.019 57.328 56.287 0.036 0.000 0.974 681 K CB 0.239 32.753 32.500 0.023 0.000 0.910 681 K HN 0.005 8.281 8.250 0.043 0.000 0.484 682 Q N -0.276 119.545 119.800 0.035 0.000 1.993 682 Q HA -0.220 4.135 4.340 0.024 0.000 0.202 682 Q C 0.404 176.424 176.000 0.033 0.000 0.984 682 Q CA 1.519 57.340 55.803 0.030 0.000 0.837 682 Q CB -0.008 28.748 28.738 0.029 0.000 0.902 682 Q HN 0.127 8.419 8.270 0.037 0.000 0.423 683 N N 0.000 118.726 118.700 0.043 0.000 1.763 683 N HA 0.000 4.758 4.740 0.031 0.000 0.220 683 N CA 0.000 53.074 53.050 0.040 0.000 0.885 683 N CB 0.000 38.515 38.487 0.047 0.000 1.341 683 N HN 0.000 8.411 8.380 0.052 0.000 0.667