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 2knv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 3.994 119.686 115.700 -0.012 0.000 2.474 2 S HA 0.254 4.714 4.470 -0.017 0.000 0.320 2 S C -2.464 172.127 174.600 -0.015 0.000 1.067 2 S CA -0.828 57.362 58.200 -0.017 0.000 1.127 2 S CB 0.838 64.025 63.200 -0.022 0.000 0.971 2 S HN -0.133 8.170 8.310 -0.012 0.000 0.472 3 P HA 0.202 4.616 4.420 -0.009 0.000 0.271 3 P C -0.972 176.319 177.300 -0.014 0.000 1.216 3 P CA -1.190 61.904 63.100 -0.011 0.000 0.776 3 P CB -0.005 31.690 31.700 -0.008 0.000 0.881 4 P HA -0.090 4.320 4.420 -0.015 0.000 0.236 4 P C -0.587 176.705 177.300 -0.013 0.000 1.172 4 P CA 1.086 64.178 63.100 -0.013 0.000 0.759 4 P CB 0.343 32.037 31.700 -0.010 0.000 0.843 5 E N -3.955 116.238 120.200 -0.012 0.000 2.478 5 E HA -0.023 4.321 4.350 -0.010 0.000 0.194 5 E C -0.300 176.292 176.600 -0.014 0.000 1.045 5 E CA -0.430 55.964 56.400 -0.010 0.000 0.868 5 E CB -0.270 29.426 29.700 -0.007 0.000 0.885 5 E HN -0.029 8.228 8.360 -0.011 0.097 0.505 6 A N 0.719 123.527 122.820 -0.019 0.000 2.331 6 A HA 0.081 4.387 4.320 -0.024 0.000 0.283 6 A C -0.946 176.617 177.584 -0.035 0.000 1.142 6 A CA -0.370 51.650 52.037 -0.028 0.000 0.812 6 A CB 0.855 19.835 19.000 -0.033 0.000 1.074 6 A HN -0.464 7.508 8.150 -0.019 0.167 0.497 7 D N 3.158 123.533 120.400 -0.042 0.000 2.401 7 D HA 0.067 4.686 4.640 -0.035 0.000 0.254 7 D C 0.389 176.653 176.300 -0.059 0.000 1.192 7 D CA -2.191 51.782 54.000 -0.045 0.000 0.885 7 D CB 1.645 42.417 40.800 -0.045 0.000 1.147 7 D HN 0.137 8.482 8.370 -0.041 0.000 0.478 8 P HA -0.049 4.339 4.420 -0.054 0.000 0.225 8 P C 0.626 177.889 177.300 -0.062 0.000 1.148 8 P CA 1.367 64.437 63.100 -0.051 0.000 0.779 8 P CB 0.307 31.985 31.700 -0.037 0.000 0.780 9 R N -3.356 117.107 120.500 -0.062 0.000 2.223 9 R HA 0.004 4.307 4.340 -0.061 0.000 0.198 9 R C 1.569 177.808 176.300 -0.102 0.000 0.984 9 R CA 1.837 57.897 56.100 -0.066 0.000 1.018 9 R CB -0.137 30.135 30.300 -0.047 0.000 0.945 9 R HN 0.178 8.711 8.270 -0.055 -0.296 0.479 10 L N 1.195 122.342 121.223 -0.126 0.000 2.109 10 L HA -0.135 4.082 4.340 -0.205 0.000 0.207 10 L C 2.134 178.809 176.870 -0.325 0.000 1.086 10 L CA 2.670 57.383 54.840 -0.211 0.000 0.760 10 L CB 0.103 42.056 42.059 -0.176 0.000 0.910 10 L HN -0.712 7.485 8.230 -0.100 -0.027 0.437 11 I N -1.066 119.369 120.570 -0.225 0.000 2.676 11 I HA -0.349 3.645 4.170 -0.294 0.000 0.259 11 I C 0.444 176.456 176.117 -0.176 0.000 1.194 11 I CA 2.775 63.947 61.300 -0.214 0.000 1.473 11 I CB -0.173 37.750 38.000 -0.128 0.000 1.096 11 I HN -0.572 7.541 8.210 -0.161 0.000 0.443 12 E N -1.232 118.884 120.200 -0.140 0.000 2.418 12 E HA -0.120 4.181 4.350 -0.082 0.000 0.197 12 E C 1.690 178.229 176.600 -0.101 0.000 1.026 12 E CA 1.476 57.817 56.400 -0.098 0.000 0.862 12 E CB -0.987 28.672 29.700 -0.069 0.000 0.799 12 E HN -0.007 8.135 8.360 -0.136 0.137 0.518 13 S N 0.340 115.946 115.700 -0.156 0.000 2.419 13 S HA -0.223 4.208 4.470 -0.065 0.000 0.233 13 S C 1.453 176.009 174.600 -0.073 0.000 1.016 13 S CA 2.960 61.090 58.200 -0.117 0.000 0.974 13 S CB -0.404 62.690 63.200 -0.176 0.000 0.786 13 S HN -0.447 7.559 8.310 -0.219 0.173 0.492 14 L N 0.048 121.207 121.223 -0.106 0.000 2.127 14 L HA -0.174 4.153 4.340 -0.023 0.000 0.203 14 L C 1.263 178.103 176.870 -0.049 0.000 1.080 14 L CA 2.825 57.633 54.840 -0.053 0.000 0.768 14 L CB 0.050 42.079 42.059 -0.049 0.000 0.924 14 L HN -0.779 7.320 8.230 -0.171 0.028 0.444 15 S N 0.037 115.705 115.700 -0.053 0.000 2.382 15 S HA -0.454 3.999 4.470 -0.029 0.000 0.228 15 S C 2.118 176.705 174.600 -0.022 0.000 1.027 15 S CA 3.143 61.322 58.200 -0.035 0.000 0.991 15 S CB -0.358 62.819 63.200 -0.038 0.000 0.823 15 S HN -0.706 7.493 8.310 -0.072 0.068 0.469 16 Q N 1.323 121.108 119.800 -0.025 0.000 2.135 16 Q HA -0.272 4.065 4.340 -0.004 0.000 0.204 16 Q C 1.941 177.945 176.000 0.008 0.000 0.981 16 Q CA 2.842 58.640 55.803 -0.008 0.000 0.856 16 Q CB -0.350 28.382 28.738 -0.010 0.000 0.902 16 Q HN 0.227 8.359 8.270 -0.038 0.115 0.425 17 M N -2.070 117.526 119.600 -0.006 0.000 2.117 17 M HA -0.299 4.205 4.480 0.040 0.000 0.262 17 M C 2.226 178.563 176.300 0.062 0.000 1.065 17 M CA 2.251 57.556 55.300 0.010 0.000 1.114 17 M CB -1.109 31.434 32.600 -0.095 0.000 1.361 17 M HN -0.769 7.392 8.290 -0.025 0.114 0.408 18 L N 0.478 121.717 121.223 0.026 0.000 2.083 18 L HA -0.143 4.396 4.340 0.048 -0.170 0.209 18 L C 3.073 179.961 176.870 0.029 0.000 1.083 18 L CA 2.853 57.711 54.840 0.030 0.000 0.752 18 L CB -0.365 41.697 42.059 0.006 0.000 0.899 18 L HN -0.549 7.596 8.230 -0.000 0.084 0.433 19 S N 0.710 116.423 115.700 0.022 0.000 2.447 19 S HA -0.227 4.250 4.470 0.012 0.000 0.233 19 S C 1.191 175.807 174.600 0.028 0.000 1.006 19 S CA 3.130 61.340 58.200 0.018 0.000 0.957 19 S CB -0.350 62.857 63.200 0.011 0.000 0.773 19 S HN -0.183 8.054 8.310 0.015 0.082 0.507 20 M N -1.743 117.887 119.600 0.049 0.000 2.595 20 M HA 0.030 4.536 4.480 0.043 0.000 0.248 20 M C 0.302 176.631 176.300 0.048 0.000 1.119 20 M CA -0.402 54.935 55.300 0.061 0.000 1.079 20 M CB -0.328 32.334 32.600 0.103 0.000 1.472 20 M HN -0.799 7.364 8.290 0.057 0.161 0.501 21 G N -1.877 106.950 108.800 0.044 0.000 2.175 21 G HA2 -0.351 3.610 3.960 0.002 0.000 0.244 21 G HA3 -0.351 3.591 3.960 -0.029 0.000 0.244 21 G C -0.748 174.158 174.900 0.010 0.000 0.982 21 G CA -0.054 45.050 45.100 0.005 0.000 0.641 21 G HN -0.408 7.712 8.290 0.052 0.201 0.527 22 F N 5.238 125.156 119.950 -0.053 0.000 2.472 22 F HA 0.126 4.610 4.527 -0.072 0.000 0.364 22 F C -1.786 173.953 175.800 -0.102 0.000 1.090 22 F CA -0.265 57.688 58.000 -0.078 0.000 1.188 22 F CB 0.531 39.480 39.000 -0.085 0.000 1.105 22 F HN -0.356 8.006 8.300 0.205 0.061 0.536 23 S N 5.852 121.681 115.700 0.215 0.000 2.536 23 S HA 0.143 4.657 4.470 0.073 0.000 0.271 23 S C -1.920 172.707 174.600 0.046 0.000 1.134 23 S CA -1.492 56.764 58.200 0.093 0.000 0.897 23 S CB 3.295 66.513 63.200 0.029 0.000 1.094 23 S HN -0.052 8.297 8.310 0.065 0.000 0.473 24 D N 1.020 121.393 120.400 -0.045 0.000 2.228 24 D HA 0.242 4.876 4.640 -0.009 0.000 0.247 24 D C -0.635 175.694 176.300 0.049 0.000 0.995 24 D CA -0.632 53.317 54.000 -0.086 0.000 0.903 24 D CB 0.584 41.147 40.800 -0.395 0.000 1.205 24 D HN -0.044 8.291 8.370 -0.058 0.000 0.459 25 E N 0.793 121.093 120.200 0.168 0.000 2.206 25 E HA -0.005 4.398 4.350 0.089 0.000 0.195 25 E C 1.010 177.703 176.600 0.156 0.000 0.935 25 E CA 0.372 56.857 56.400 0.142 0.000 0.875 25 E CB -0.335 29.450 29.700 0.142 0.000 0.841 25 E HN 0.198 8.744 8.360 0.310 0.000 0.477 26 G N -2.210 106.748 108.800 0.264 0.000 2.985 26 G HA2 0.060 4.106 3.960 0.144 0.000 0.209 26 G HA3 0.060 4.168 3.960 0.248 0.000 0.209 26 G C -0.204 174.826 174.900 0.217 0.000 1.165 26 G CA -0.828 44.407 45.100 0.226 0.000 0.776 26 G HN -0.269 8.267 8.290 0.411 0.000 0.541 27 G N -0.156 108.756 108.800 0.185 0.000 2.212 27 G HA2 -0.235 3.901 3.960 0.012 0.000 0.255 27 G HA3 -0.235 3.774 3.960 0.081 0.000 0.255 27 G C 0.220 175.199 174.900 0.131 0.000 1.062 27 G CA -0.074 45.080 45.100 0.090 0.000 0.815 27 G HN -0.228 8.098 8.290 0.179 0.071 0.497 28 W N -5.608 115.712 121.300 0.033 0.000 2.996 28 W HA 0.259 4.925 4.660 0.011 0.000 0.270 28 W C -0.503 176.020 176.519 0.007 0.000 1.280 28 W CA -1.819 55.540 57.345 0.023 0.000 1.549 28 W CB -0.425 29.058 29.460 0.037 0.000 1.079 28 W HN -0.041 8.220 8.180 0.147 0.007 0.629 29 L N 3.381 124.255 121.223 -0.581 0.000 2.072 29 L HA -0.198 3.705 4.340 -0.729 0.000 0.205 29 L C 1.451 178.146 176.870 -0.291 0.000 1.079 29 L CA 3.569 58.039 54.840 -0.617 0.000 0.752 29 L CB -0.279 41.373 42.059 -0.678 0.000 0.906 29 L HN -0.139 7.987 8.230 -0.640 -0.280 0.436 30 T N -0.839 113.610 114.554 -0.175 0.000 3.051 30 T HA -0.217 4.088 4.350 -0.076 0.000 0.269 30 T C 0.838 175.504 174.700 -0.056 0.000 1.127 30 T CA 2.755 64.805 62.100 -0.083 0.000 1.107 30 T CB -0.279 68.565 68.868 -0.040 0.000 0.898 30 T HN -0.614 7.735 8.240 -0.180 -0.216 0.517 31 R N -1.127 119.351 120.500 -0.037 0.000 2.105 31 R HA -0.018 4.313 4.340 -0.015 0.000 0.214 31 R C 1.518 177.802 176.300 -0.027 0.000 1.091 31 R CA 0.931 57.030 56.100 -0.002 0.000 1.007 31 R CB -0.390 29.951 30.300 0.069 0.000 0.912 31 R HN -0.823 7.225 8.270 -0.042 0.197 0.450 32 L N 2.388 123.604 121.223 -0.012 0.000 2.083 32 L HA -0.161 4.194 4.340 0.024 0.000 0.209 32 L C 1.956 178.747 176.870 -0.132 0.000 1.083 32 L CA 2.993 57.822 54.840 -0.018 0.000 0.752 32 L CB -0.036 42.044 42.059 0.035 0.000 0.899 32 L HN 0.225 8.457 8.230 0.003 0.000 0.433 33 L N -4.679 116.420 121.223 -0.207 0.000 2.456 33 L HA -0.216 4.086 4.340 -0.326 -0.158 0.224 33 L C 1.787 178.309 176.870 -0.580 0.000 1.148 33 L CA 1.802 56.423 54.840 -0.365 0.000 0.825 33 L CB -0.887 41.014 42.059 -0.263 0.000 0.937 33 L HN -0.414 7.690 8.230 -0.181 0.017 0.450 34 Q N -2.516 117.083 119.800 -0.334 0.000 2.226 34 Q HA -0.042 4.048 4.340 -0.416 0.000 0.199 34 Q C 2.229 178.116 176.000 -0.189 0.000 0.945 34 Q CA 1.746 57.380 55.803 -0.281 0.000 0.861 34 Q CB 0.342 28.996 28.738 -0.140 0.000 0.953 34 Q HN -0.243 7.704 8.270 -0.214 0.195 0.490 35 T N -1.001 113.478 114.554 -0.126 0.000 2.851 35 T HA -0.097 4.213 4.350 -0.067 0.000 0.262 35 T C 1.210 175.862 174.700 -0.080 0.000 1.043 35 T CA 2.486 64.540 62.100 -0.077 0.000 1.140 35 T CB 0.183 69.030 68.868 -0.035 0.000 0.872 35 T HN -0.516 7.655 8.240 -0.114 0.000 0.446 36 K N 0.327 120.671 120.400 -0.093 0.000 2.387 36 K HA -0.004 4.285 4.320 -0.051 0.000 0.198 36 K C -0.999 175.534 176.600 -0.111 0.000 1.022 36 K CA -0.480 55.762 56.287 -0.074 0.000 1.128 36 K CB 0.405 32.880 32.500 -0.043 0.000 0.853 36 K HN -0.141 8.046 8.250 -0.105 0.000 0.523 37 N N -3.473 115.110 118.700 -0.195 0.000 6.259 37 N HA -0.358 4.208 4.740 -0.381 -0.054 0.399 37 N C -0.088 175.247 175.510 -0.291 0.000 1.019 37 N CA 0.878 53.775 53.050 -0.254 0.000 2.057 37 N CB -0.486 37.945 38.487 -0.094 0.000 0.704 37 N HN -0.407 7.655 8.380 -0.214 0.191 0.552 38 Y N 0.306 120.583 120.300 -0.037 0.000 2.706 38 Y HA -0.062 4.447 4.550 -0.069 0.000 0.362 38 Y C -0.536 175.339 175.900 -0.042 0.000 1.107 38 Y CA -0.605 57.465 58.100 -0.050 0.000 1.477 38 Y CB -1.273 37.160 38.460 -0.045 0.000 1.326 38 Y HN 0.304 8.532 8.280 -0.087 0.000 0.499 39 D N 2.866 123.290 120.400 0.041 0.000 2.435 39 D HA 0.103 4.771 4.640 0.047 0.000 0.230 39 D C 0.478 176.789 176.300 0.018 0.000 1.215 39 D CA 0.613 54.631 54.000 0.030 0.000 0.947 39 D CB -0.486 40.321 40.800 0.011 0.000 1.048 39 D HN -0.440 7.785 8.370 -0.020 0.133 0.512 40 I N 3.861 124.448 120.570 0.027 0.000 2.151 40 I HA -0.470 3.698 4.170 -0.004 0.000 0.243 40 I C 1.682 177.818 176.117 0.031 0.000 1.080 40 I CA 3.583 64.894 61.300 0.018 0.000 1.339 40 I CB -0.153 37.862 38.000 0.025 0.000 1.039 40 I HN -0.509 7.726 8.210 0.041 0.000 0.409 41 G N -1.775 107.044 108.800 0.033 0.000 2.422 41 G HA2 -0.346 3.641 3.960 0.045 0.000 0.218 41 G HA3 -0.346 3.634 3.960 0.032 0.000 0.218 41 G C 0.679 175.601 174.900 0.038 0.000 1.146 41 G CA 2.072 47.194 45.100 0.037 0.000 0.769 41 G HN 0.324 8.632 8.290 0.030 0.000 0.547 42 A N 1.394 124.231 122.820 0.028 0.000 1.929 42 A HA -0.080 4.256 4.320 0.028 0.000 0.216 42 A C 1.800 179.407 177.584 0.037 0.000 1.176 42 A CA 2.271 54.323 52.037 0.026 0.000 0.628 42 A CB -0.668 18.341 19.000 0.014 0.000 0.816 42 A HN -0.796 7.269 8.150 0.023 0.099 0.444 43 A N -0.457 122.381 122.820 0.030 0.000 1.933 43 A HA -0.171 4.179 4.320 0.049 0.000 0.218 43 A C 1.879 179.534 177.584 0.118 0.000 1.175 43 A CA 2.582 54.644 52.037 0.042 0.000 0.628 43 A CB -0.412 18.562 19.000 -0.044 0.000 0.814 43 A HN -0.018 8.142 8.150 0.016 0.000 0.444 44 L N -3.592 117.702 121.223 0.118 0.000 2.131 44 L HA -0.299 4.187 4.340 0.244 0.000 0.210 44 L C 2.316 179.261 176.870 0.126 0.000 1.092 44 L CA 3.148 58.085 54.840 0.161 0.000 0.759 44 L CB -0.273 41.863 42.059 0.129 0.000 0.903 44 L HN -0.140 8.140 8.230 0.082 0.000 0.435 45 D N -3.424 117.026 120.400 0.083 0.000 2.277 45 D HA -0.086 4.579 4.640 0.040 0.000 0.208 45 D C 1.069 177.399 176.300 0.050 0.000 0.962 45 D CA 1.801 55.832 54.000 0.052 0.000 0.865 45 D CB 0.231 41.053 40.800 0.035 0.000 0.939 45 D HN -0.685 7.613 8.370 0.075 0.116 0.510 46 T N 0.016 114.619 114.554 0.082 0.000 2.833 46 T HA -0.259 4.126 4.350 0.058 0.000 0.269 46 T C 0.773 175.528 174.700 0.092 0.000 1.054 46 T CA 2.494 64.647 62.100 0.089 0.000 1.135 46 T CB 0.273 69.216 68.868 0.126 0.000 0.869 46 T HN -0.641 7.491 8.240 0.097 0.166 0.466 47 I N -6.430 114.214 120.570 0.123 0.000 4.082 47 I HA 0.270 4.476 4.170 0.060 0.000 0.337 47 I C -0.095 175.946 176.117 -0.126 0.000 1.352 47 I CA -0.133 61.225 61.300 0.096 0.000 1.097 47 I CB 0.597 38.784 38.000 0.313 0.000 1.048 47 I HN -0.800 7.482 8.210 0.154 0.021 0.393 48 Q N -4.267 115.482 119.800 -0.084 0.000 2.217 48 Q HA -0.413 3.886 4.340 -0.069 0.000 0.170 48 Q C -0.477 175.426 176.000 -0.161 0.000 0.597 48 Q CA 2.371 58.077 55.803 -0.162 0.000 1.426 48 Q CB -2.635 25.944 28.738 -0.265 0.000 1.504 48 Q HN -0.125 7.957 8.270 0.004 0.191 0.860 49 Y N -1.711 118.623 120.300 0.056 0.000 2.734 49 Y HA -0.078 4.494 4.550 0.037 0.000 0.353 49 Y C -0.489 175.441 175.900 0.051 0.000 1.244 49 Y CA -0.624 57.499 58.100 0.039 0.000 1.950 49 Y CB -2.279 36.184 38.460 0.005 0.000 2.028 49 Y HN 0.025 8.149 8.280 -0.038 0.133 0.421 50 S N 0.043 115.835 115.700 0.154 0.000 2.505 50 S HA 0.081 4.633 4.470 0.137 0.000 0.216 50 S C 0.606 175.276 174.600 0.117 0.000 1.018 50 S CA 1.056 59.330 58.200 0.124 0.000 0.911 50 S CB 0.843 64.096 63.200 0.087 0.000 0.818 50 S HN 0.269 8.586 8.310 0.105 0.057 0.497 51 K N 0.418 120.898 120.400 0.133 0.000 2.121 51 K HA 0.010 4.396 4.320 0.110 0.000 0.203 51 K C -0.331 176.400 176.600 0.218 0.000 1.041 51 K CA 1.030 57.400 56.287 0.139 0.000 0.969 51 K CB 0.960 33.529 32.500 0.114 0.000 0.799 51 K HN -0.045 8.289 8.250 0.141 0.000 0.456 52 H N 0.000 119.134 119.070 0.107 0.000 2.539 52 H HA 0.000 4.589 4.556 0.054 0.000 0.296 52 H CA 0.000 56.098 56.048 0.084 0.000 1.023 52 H CB 0.000 29.799 29.762 0.062 0.000 1.292 52 H HN 0.000 8.441 8.280 0.269 0.000 0.496