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 2ktf_1_B 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 3.961 3.960 0.001 0.000 0.244 -3 G C 0.000 174.917 174.900 0.029 0.000 0.946 -3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 -2 H N -0.688 118.397 119.070 0.024 0.000 3.052 -2 H HA 0.141 4.445 4.556 -0.420 0.000 0.257 -2 H C -1.752 173.304 175.328 -0.452 0.000 1.193 -2 H CA -0.551 55.371 56.048 -0.210 0.000 1.072 -2 H CB 0.935 30.746 29.762 0.083 0.000 1.685 -2 H HN 0.057 7.877 8.280 -0.766 0.000 0.630 680 P HA 0.228 4.287 4.420 -0.601 0.000 0.276 680 P C 0.304 177.389 177.300 -0.358 0.000 1.261 680 P CA -0.685 62.064 63.100 -0.584 0.000 0.800 680 P CB 0.875 32.273 31.700 -0.502 0.000 1.066 681 S N -0.328 115.222 115.700 -0.249 0.000 2.465 681 S HA -0.265 4.117 4.470 -0.145 0.000 0.241 681 S C 0.534 175.061 174.600 -0.121 0.000 1.000 681 S CA 2.574 60.679 58.200 -0.158 0.000 0.964 681 S CB -0.332 62.796 63.200 -0.120 0.000 0.763 681 S HN 0.216 8.375 8.310 -0.252 0.000 0.512 682 D N -0.291 120.030 120.400 -0.131 0.000 2.392 682 D HA -0.111 4.505 4.640 -0.041 0.000 0.228 682 D C -1.214 175.062 176.300 -0.040 0.000 1.003 682 D CA 0.920 54.878 54.000 -0.070 0.000 0.917 682 D CB 0.152 40.919 40.800 -0.055 0.000 0.890 682 D HN -0.145 8.073 8.370 -0.176 0.047 0.532 683 I N -1.789 118.725 120.570 -0.093 0.000 2.647 683 I HA 0.176 4.386 4.170 0.065 0.000 0.295 683 I C -2.066 174.039 176.117 -0.020 0.000 1.078 683 I CA -2.087 59.186 61.300 -0.045 0.000 1.048 683 I CB 1.997 39.879 38.000 -0.196 0.000 1.239 683 I HN -0.586 7.447 8.210 -0.155 0.084 0.421 684 D N 3.108 123.551 120.400 0.071 0.000 2.859 684 D HA 0.356 5.034 4.640 0.063 0.000 0.223 684 D C -1.793 174.588 176.300 0.135 0.000 1.218 684 D CA -2.808 51.239 54.000 0.077 0.000 0.850 684 D CB 3.265 44.098 40.800 0.055 0.000 1.656 684 D HN 0.036 8.492 8.370 0.143 0.000 0.484 685 P HA -0.114 4.476 4.420 0.283 0.000 0.218 685 P C 1.172 178.584 177.300 0.186 0.000 1.148 685 P CA 1.826 64.954 63.100 0.047 0.000 0.822 685 P CB 0.968 32.410 31.700 -0.431 0.000 0.784 686 Q N -1.755 118.106 119.800 0.102 0.000 2.016 686 Q HA -0.305 4.077 4.340 0.069 0.000 0.200 686 Q C 2.735 178.840 176.000 0.175 0.000 0.978 686 Q CA 3.308 59.171 55.803 0.100 0.000 0.833 686 Q CB -0.221 28.544 28.738 0.046 0.000 0.895 686 Q HN 0.164 8.792 8.270 0.052 -0.327 0.427 687 V N -0.426 119.595 119.914 0.179 0.000 2.427 687 V HA -0.452 3.748 4.120 0.135 0.000 0.248 687 V C 1.755 177.986 176.094 0.228 0.000 1.051 687 V CA 3.169 65.575 62.300 0.176 0.000 1.048 687 V CB -0.219 31.699 31.823 0.157 0.000 0.666 687 V HN -0.525 7.761 8.190 0.160 0.000 0.456 688 F N 0.387 120.428 119.950 0.152 0.000 2.408 688 F HA -0.444 4.178 4.527 0.158 0.000 0.300 688 F C -0.035 175.859 175.800 0.157 0.000 1.090 688 F CA 3.148 61.254 58.000 0.177 0.000 1.427 688 F CB 0.196 39.349 39.000 0.256 0.000 1.070 688 F HN -0.648 7.923 8.300 0.452 0.000 0.549 689 Y N -2.875 117.444 120.300 0.032 0.000 2.347 689 Y HA -0.251 4.220 4.550 -0.132 0.000 0.294 689 Y C 0.476 176.338 175.900 -0.065 0.000 1.117 689 Y CA 2.131 60.202 58.100 -0.049 0.000 1.184 689 Y CB 0.884 39.357 38.460 0.021 0.000 1.047 689 Y HN -0.533 7.817 8.280 0.368 0.150 0.546 690 E N -1.641 118.628 120.200 0.115 0.000 2.209 690 E HA -0.234 4.144 4.350 0.047 0.000 0.196 690 E C 0.948 177.512 176.600 -0.059 0.000 0.993 690 E CA 1.217 57.640 56.400 0.038 0.000 0.819 690 E CB 0.114 29.856 29.700 0.070 0.000 0.745 690 E HN -0.681 7.706 8.360 0.184 0.083 0.477 691 L N 0.358 121.520 121.223 -0.101 0.000 2.506 691 L HA -0.113 4.176 4.340 -0.085 0.000 0.281 691 L C -1.937 174.799 176.870 -0.225 0.000 1.228 691 L CA -0.720 54.026 54.840 -0.156 0.000 0.850 691 L CB 0.295 42.213 42.059 -0.235 0.000 1.110 691 L HN -0.492 7.676 8.230 -0.061 0.026 0.496 692 P HA 0.125 4.441 4.420 -0.174 0.000 0.268 692 P C -0.075 177.086 177.300 -0.232 0.000 1.205 692 P CA -0.670 62.324 63.100 -0.177 0.000 0.771 692 P CB 1.039 32.668 31.700 -0.118 0.000 0.858 693 E N 3.763 123.828 120.200 -0.225 0.000 2.077 693 E HA -0.382 3.782 4.350 -0.309 0.000 0.193 693 E C 1.828 178.317 176.600 -0.185 0.000 0.989 693 E CA 3.684 59.944 56.400 -0.233 0.000 0.800 693 E CB -0.204 29.383 29.700 -0.188 0.000 0.746 693 E HN 0.618 8.859 8.360 -0.199 0.000 0.452 694 A N -1.898 120.837 122.820 -0.141 0.000 1.930 694 A HA -0.162 4.094 4.320 -0.106 0.000 0.217 694 A C 2.178 179.690 177.584 -0.120 0.000 1.175 694 A CA 2.963 54.933 52.037 -0.112 0.000 0.627 694 A CB -0.890 18.059 19.000 -0.085 0.000 0.815 694 A HN 0.280 8.352 8.150 -0.131 0.000 0.443 695 V N -0.986 118.851 119.914 -0.128 0.000 2.453 695 V HA -0.479 3.582 4.120 -0.098 0.000 0.247 695 V C 2.007 178.003 176.094 -0.165 0.000 1.048 695 V CA 3.697 65.926 62.300 -0.118 0.000 1.049 695 V CB -0.399 31.373 31.823 -0.085 0.000 0.672 695 V HN -0.662 7.448 8.190 -0.133 0.000 0.457 696 Q N 0.200 119.853 119.800 -0.244 0.000 2.096 696 Q HA -0.467 3.744 4.340 -0.215 0.000 0.204 696 Q C 2.294 178.178 176.000 -0.195 0.000 0.982 696 Q CA 3.695 59.315 55.803 -0.305 0.000 0.850 696 Q CB -0.457 27.917 28.738 -0.607 0.000 0.901 696 Q HN -0.182 7.859 8.270 -0.265 0.069 0.422 697 K N -0.484 119.815 120.400 -0.168 0.000 2.044 697 K HA -0.421 3.835 4.320 -0.107 0.000 0.210 697 K C 2.523 179.026 176.600 -0.162 0.000 1.049 697 K CA 3.553 59.761 56.287 -0.132 0.000 0.927 697 K CB -0.304 32.133 32.500 -0.105 0.000 0.713 697 K HN 0.227 8.265 8.250 -0.177 0.107 0.443 698 E N -0.412 119.688 120.200 -0.167 0.000 2.038 698 E HA -0.313 3.958 4.350 -0.132 0.000 0.195 698 E C 2.361 178.786 176.600 -0.292 0.000 1.000 698 E CA 3.321 59.619 56.400 -0.169 0.000 0.803 698 E CB -0.280 29.347 29.700 -0.123 0.000 0.750 698 E HN -0.664 7.523 8.360 -0.152 0.082 0.448 699 L N -1.328 119.627 121.223 -0.447 0.000 1.955 699 L HA -0.290 3.554 4.340 -0.826 0.000 0.213 699 L C 2.359 178.382 176.870 -1.411 0.000 1.072 699 L CA 3.371 57.602 54.840 -1.015 0.000 0.755 699 L CB -0.666 40.781 42.059 -1.020 0.000 0.888 699 L HN -0.129 7.905 8.230 -0.328 0.000 0.432 700 L N -3.451 117.218 121.223 -0.923 0.000 2.083 700 L HA -0.318 3.822 4.340 -0.333 0.000 0.209 700 L C 1.924 178.664 176.870 -0.218 0.000 1.083 700 L CA 3.767 58.351 54.840 -0.427 0.000 0.752 700 L CB -1.588 40.418 42.059 -0.089 0.000 0.899 700 L HN 0.338 8.189 8.230 -0.632 0.000 0.433 701 A N -0.475 122.219 122.820 -0.210 0.000 1.873 701 A HA -0.277 3.989 4.320 -0.090 0.000 0.215 701 A C 2.371 179.884 177.584 -0.118 0.000 1.186 701 A CA 3.111 55.072 52.037 -0.126 0.000 0.616 701 A CB -0.806 18.132 19.000 -0.104 0.000 0.823 701 A HN -0.249 7.754 8.150 -0.246 0.000 0.442 702 E N -1.031 119.082 120.200 -0.145 0.000 2.072 702 E HA -0.221 4.099 4.350 -0.050 0.000 0.191 702 E C 2.347 178.923 176.600 -0.041 0.000 0.985 702 E CA 2.885 59.240 56.400 -0.074 0.000 0.801 702 E CB -0.290 29.382 29.700 -0.048 0.000 0.750 702 E HN 0.052 8.286 8.360 -0.211 0.000 0.452 703 W N -0.652 120.502 121.300 -0.242 0.000 2.355 703 W HA -0.115 4.153 4.660 -0.653 0.000 0.309 703 W C 2.729 178.751 176.519 -0.829 0.000 1.206 703 W CA 0.894 57.849 57.345 -0.649 0.000 1.284 703 W CB -0.848 28.293 29.460 -0.532 0.000 1.145 703 W HN 0.760 8.719 8.180 -0.184 0.111 0.502 704 K N -1.352 118.919 120.400 -0.215 0.000 2.057 704 K HA -0.334 3.852 4.320 -0.223 0.000 0.207 704 K C 2.715 179.229 176.600 -0.143 0.000 1.049 704 K CA 2.644 58.824 56.287 -0.178 0.000 0.931 704 K CB -0.266 32.183 32.500 -0.085 0.000 0.714 704 K HN -0.138 8.055 8.250 -0.094 0.000 0.440 705 R N -1.922 118.516 120.500 -0.104 0.000 2.066 705 R HA -0.175 4.137 4.340 -0.047 0.000 0.232 705 R C 2.468 178.742 176.300 -0.043 0.000 1.131 705 R CA 2.651 58.716 56.100 -0.058 0.000 0.955 705 R CB 0.161 30.438 30.300 -0.038 0.000 0.851 705 R HN -0.154 7.970 8.270 -0.102 0.085 0.432 706 T N -4.907 109.622 114.554 -0.042 0.000 2.951 706 T HA -0.132 4.239 4.350 0.036 0.000 0.268 706 T C 1.754 176.477 174.700 0.039 0.000 1.073 706 T CA 0.674 62.789 62.100 0.026 0.000 1.134 706 T CB 0.247 69.178 68.868 0.105 0.000 0.884 706 T HN -0.046 8.155 8.240 -0.066 0.000 0.479 707 G N 0.000 108.749 108.800 -0.085 0.000 5.446 707 G HA2 0.000 nan 3.960 nan 0.000 0.244 707 G HA3 0.000 3.891 3.960 -0.168 -0.032 0.244 707 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 707 G HN 0.000 8.122 8.290 -0.240 0.024 0.925