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 2l0g_1_A DATA FIRST_RESID -3 DATA SEQUENCE GHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXFPSDIDPQ VFYELPEAVQ DATA SEQUENCE KELLAEWKRT G 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.898 3.960 -0.104 0.000 0.244 -3 G C 0.000 174.638 174.900 -0.436 0.000 0.946 -3 G CA 0.000 44.989 45.100 -0.184 0.000 0.502 -2 H N 1.985 121.110 119.070 0.091 0.000 2.996 -2 H HA 0.245 4.811 4.556 0.017 0.000 0.368 -2 H C -0.548 174.827 175.328 0.078 0.000 1.185 -2 H CA -0.375 55.709 56.048 0.060 0.000 1.160 -2 H CB 4.278 34.075 29.762 0.059 0.000 1.820 -2 H HN -0.439 7.949 8.280 0.180 0.000 0.547 680 P HA -0.311 3.992 4.420 -0.195 0.000 0.233 680 P C -0.910 176.345 177.300 -0.074 0.000 0.771 680 P CA 2.059 65.085 63.100 -0.123 0.000 1.081 680 P CB 0.315 32.019 31.700 0.008 0.000 0.741 681 S N -7.154 108.525 115.700 -0.035 0.000 2.842 681 S HA 0.042 4.454 4.470 -0.097 0.000 0.240 681 S C -0.719 173.847 174.600 -0.057 0.000 0.987 681 S CA 0.714 58.878 58.200 -0.061 0.000 1.166 681 S CB 0.252 63.426 63.200 -0.043 0.000 0.942 681 S HN -0.122 8.190 8.310 0.003 0.000 0.403 682 D N 1.527 121.919 120.400 -0.013 0.000 2.107 682 D HA -0.116 4.512 4.640 -0.019 0.000 0.204 682 D C -0.008 176.292 176.300 0.000 0.000 0.978 682 D CA 1.587 55.585 54.000 -0.004 0.000 0.852 682 D CB -0.342 40.470 40.800 0.021 0.000 1.008 682 D HN -0.209 8.168 8.370 0.012 0.000 0.458 683 I N -3.010 117.576 120.570 0.027 0.000 2.664 683 I HA -0.123 4.054 4.170 0.011 0.000 0.284 683 I C -1.000 175.124 176.117 0.010 0.000 1.154 683 I CA 0.256 61.564 61.300 0.012 0.000 1.402 683 I CB -0.438 37.570 38.000 0.014 0.000 1.395 683 I HN -0.519 7.723 8.210 0.053 0.000 0.545 684 D N 7.321 127.738 120.400 0.028 0.000 2.329 684 D HA 0.256 5.086 4.640 0.172 -0.087 0.246 684 D C -0.123 176.225 176.300 0.080 0.000 1.111 684 D CA -0.934 53.134 54.000 0.113 0.000 0.941 684 D CB 1.704 42.592 40.800 0.147 0.000 1.169 684 D HN -0.102 8.279 8.370 0.019 0.000 0.441 685 P HA -0.236 4.276 4.420 0.153 0.000 0.215 685 P C 0.989 178.415 177.300 0.209 0.000 1.153 685 P CA 2.987 66.256 63.100 0.282 0.000 0.853 685 P CB 0.345 32.326 31.700 0.469 0.000 0.788 686 Q N -2.861 117.064 119.800 0.208 0.000 2.084 686 Q HA -0.271 4.249 4.340 0.300 0.000 0.202 686 Q C 1.872 177.932 176.000 0.100 0.000 0.978 686 Q CA 3.428 59.346 55.803 0.192 0.000 0.844 686 Q CB -0.430 28.388 28.738 0.133 0.000 0.898 686 Q HN 0.302 8.678 8.270 0.191 0.009 0.426 687 V N -1.024 118.911 119.914 0.035 0.000 2.427 687 V HA -0.331 4.011 4.120 -0.009 -0.227 0.248 687 V C 2.356 178.392 176.094 -0.097 0.000 1.051 687 V CA 3.058 65.348 62.300 -0.017 0.000 1.048 687 V CB -0.825 30.995 31.823 -0.004 0.000 0.666 687 V HN -0.756 7.463 8.190 0.049 0.000 0.456 688 F N 1.270 120.999 119.950 -0.368 0.000 2.171 688 F HA -0.362 3.927 4.527 -0.396 0.000 0.300 688 F C 2.165 177.725 175.800 -0.401 0.000 1.090 688 F CA 3.912 61.568 58.000 -0.573 0.000 1.293 688 F CB 0.367 38.535 39.000 -1.387 0.000 1.013 688 F HN -0.260 7.869 8.300 -0.153 0.079 0.486 689 Y N -3.839 116.369 120.300 -0.152 0.000 2.544 689 Y HA -0.178 4.244 4.550 -0.213 0.000 0.286 689 Y C 0.956 176.770 175.900 -0.144 0.000 1.141 689 Y CA 1.926 59.952 58.100 -0.124 0.000 1.299 689 Y CB -0.668 37.819 38.460 0.044 0.000 1.030 689 Y HN -0.391 7.770 8.280 -0.046 0.091 0.543 690 E N -3.124 117.066 120.200 -0.017 0.000 2.347 690 E HA -0.154 4.191 4.350 -0.008 0.000 0.196 690 E C 0.290 176.825 176.600 -0.109 0.000 1.008 690 E CA 0.705 57.080 56.400 -0.041 0.000 0.852 690 E CB 0.161 29.845 29.700 -0.026 0.000 0.783 690 E HN -0.452 7.769 8.360 -0.023 0.126 0.505 691 L N 0.411 121.498 121.223 -0.227 0.000 2.467 691 L HA -0.059 4.170 4.340 -0.185 0.000 0.270 691 L C -2.039 174.710 176.870 -0.202 0.000 1.205 691 L CA -1.784 52.896 54.840 -0.265 0.000 0.828 691 L CB -0.663 41.108 42.059 -0.481 0.000 1.101 691 L HN -0.964 6.904 8.230 -0.316 0.172 0.479 692 P HA -0.030 4.347 4.420 -0.073 0.000 0.265 692 P C 0.127 177.361 177.300 -0.109 0.000 1.187 692 P CA -0.344 62.696 63.100 -0.100 0.000 0.766 692 P CB 0.855 32.508 31.700 -0.078 0.000 0.820 693 E N 4.131 124.297 120.200 -0.057 0.000 2.130 693 E HA -0.429 3.911 4.350 -0.016 0.000 0.196 693 E C 1.845 178.430 176.600 -0.024 0.000 0.998 693 E CA 4.145 60.532 56.400 -0.022 0.000 0.806 693 E CB -0.076 29.630 29.700 0.010 0.000 0.738 693 E HN 0.597 8.934 8.360 -0.039 0.000 0.459 694 A N -2.945 119.855 122.820 -0.034 0.000 2.014 694 A HA -0.123 4.190 4.320 -0.012 0.000 0.218 694 A C 2.469 180.021 177.584 -0.052 0.000 1.163 694 A CA 2.641 54.660 52.037 -0.030 0.000 0.652 694 A CB -0.765 18.219 19.000 -0.027 0.000 0.808 694 A HN 0.298 8.419 8.150 -0.036 0.007 0.449 695 V N -0.226 119.634 119.914 -0.090 0.000 2.453 695 V HA -0.521 3.542 4.120 -0.095 0.000 0.247 695 V C 1.817 177.828 176.094 -0.137 0.000 1.048 695 V CA 4.067 66.294 62.300 -0.121 0.000 1.049 695 V CB -0.269 31.462 31.823 -0.154 0.000 0.672 695 V HN -0.124 7.851 8.190 -0.101 0.155 0.457 696 Q N 0.146 119.840 119.800 -0.176 0.000 2.020 696 Q HA -0.462 3.745 4.340 -0.222 0.000 0.202 696 Q C 2.590 178.681 176.000 0.152 0.000 0.982 696 Q CA 3.782 59.526 55.803 -0.099 0.000 0.838 696 Q CB -0.322 28.342 28.738 -0.124 0.000 0.899 696 Q HN -0.181 7.871 8.270 -0.166 0.118 0.423 697 K N -0.830 119.618 120.400 0.080 0.000 2.059 697 K HA -0.430 3.959 4.320 0.116 0.000 0.212 697 K C 2.645 179.254 176.600 0.015 0.000 1.050 697 K CA 3.577 59.906 56.287 0.071 0.000 0.927 697 K CB -0.300 32.225 32.500 0.043 0.000 0.714 697 K HN -0.192 8.082 8.250 0.040 0.000 0.447 698 E N -0.604 119.575 120.200 -0.034 0.000 2.077 698 E HA -0.250 4.065 4.350 -0.057 0.000 0.193 698 E C 2.474 178.974 176.600 -0.168 0.000 0.989 698 E CA 2.496 58.848 56.400 -0.079 0.000 0.800 698 E CB -0.264 29.387 29.700 -0.081 0.000 0.746 698 E HN -0.690 7.572 8.360 -0.037 0.077 0.452 699 L N -0.793 120.283 121.223 -0.245 0.000 2.131 699 L HA -0.267 3.623 4.340 -0.750 0.000 0.210 699 L C 2.378 178.810 176.870 -0.730 0.000 1.092 699 L CA 3.142 57.580 54.840 -0.669 0.000 0.759 699 L CB -0.737 40.924 42.059 -0.663 0.000 0.903 699 L HN 0.200 8.344 8.230 -0.143 0.000 0.435 700 L N -1.439 119.696 121.223 -0.146 0.000 2.046 700 L HA -0.429 4.134 4.340 0.372 0.000 0.208 700 L C 2.022 178.927 176.870 0.059 0.000 1.077 700 L CA 3.408 58.324 54.840 0.126 0.000 0.747 700 L CB -1.017 41.159 42.059 0.195 0.000 0.896 700 L HN 0.164 8.274 8.230 -0.022 0.107 0.432 701 A N -1.315 121.493 122.820 -0.019 0.000 1.968 701 A HA -0.286 4.049 4.320 0.026 0.000 0.217 701 A C 2.097 179.656 177.584 -0.042 0.000 1.169 701 A CA 2.965 54.994 52.037 -0.013 0.000 0.638 701 A CB -0.913 18.075 19.000 -0.020 0.000 0.812 701 A HN -0.190 7.837 8.150 -0.048 0.094 0.446 702 E N -0.245 119.864 120.200 -0.151 0.000 2.031 702 E HA -0.213 4.083 4.350 -0.090 0.000 0.193 702 E C 2.279 178.849 176.600 -0.050 0.000 0.994 702 E CA 2.944 59.242 56.400 -0.170 0.000 0.800 702 E CB -0.235 29.263 29.700 -0.337 0.000 0.752 702 E HN 0.120 8.164 8.360 -0.225 0.180 0.447 703 W N -1.526 119.784 121.300 0.016 0.000 2.335 703 W HA 0.001 4.656 4.660 -0.007 0.000 0.311 703 W C 2.700 179.216 176.519 -0.006 0.000 1.213 703 W CA 1.405 58.747 57.345 -0.005 0.000 1.274 703 W CB -0.664 28.781 29.460 -0.026 0.000 1.148 703 W HN 0.478 8.329 8.180 -0.371 0.107 0.498 704 K N -1.180 119.336 120.400 0.193 0.000 2.442 704 K HA -0.193 4.195 4.320 0.113 0.000 0.198 704 K C 0.809 177.452 176.600 0.072 0.000 1.042 704 K CA 1.389 57.743 56.287 0.112 0.000 0.958 704 K CB -0.099 32.455 32.500 0.090 0.000 0.766 704 K HN -0.107 8.142 8.250 0.186 0.112 0.474 705 R N -2.857 117.680 120.500 0.061 0.000 2.393 705 R HA 0.202 4.564 4.340 0.036 0.000 0.244 705 R C 0.169 176.498 176.300 0.047 0.000 0.920 705 R CA 0.928 57.051 56.100 0.040 0.000 1.076 705 R CB 0.398 30.709 30.300 0.018 0.000 1.119 705 R HN -0.482 7.658 8.270 0.063 0.169 0.524 706 T N -4.299 110.301 114.554 0.076 0.000 2.975 706 T HA 0.251 4.633 4.350 0.054 0.000 0.261 706 T C 0.238 174.981 174.700 0.072 0.000 0.984 706 T CA 0.006 62.152 62.100 0.077 0.000 0.911 706 T CB 2.051 70.981 68.868 0.103 0.000 1.127 706 T HN -0.179 7.952 8.240 0.105 0.172 0.514 707 G N 0.000 108.846 108.800 0.077 0.000 5.446 707 G HA2 0.000 nan 3.960 nan 0.000 0.244 707 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 707 G CA 0.000 45.128 45.100 0.047 0.000 0.502 707 G HN 0.000 8.351 8.290 0.102 0.000 0.925