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 2ihx_1_A DATA FIRST_RESID 15 DATA SEQUENCE GRARGLCYTC GSPGHYQAQC PKKRKSGNSR ERCQLCNGMG HNAKQCRKRD 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 15 G C 0.000 174.909 174.900 0.015 0.000 0.946 15 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 16 R N 5.559 126.066 120.500 0.011 0.000 3.688 16 R HA -0.020 4.325 4.340 0.009 0.000 0.194 16 R C 0.012 176.335 176.300 0.038 0.000 1.677 16 R CA -0.647 55.461 56.100 0.013 0.000 1.351 16 R CB -1.149 29.150 30.300 -0.001 0.000 1.338 16 R HN 0.272 8.545 8.270 0.005 0.000 0.731 17 A N 1.352 124.225 122.820 0.088 0.000 2.337 17 A HA 0.091 4.467 4.320 0.093 0.000 0.227 17 A C -0.152 177.590 177.584 0.264 0.000 1.259 17 A CA -0.300 51.827 52.037 0.149 0.000 0.870 17 A CB 0.707 19.794 19.000 0.144 0.000 0.927 17 A HN 0.289 8.450 8.150 0.097 0.047 0.497 18 R N -1.148 119.406 120.500 0.090 0.000 2.494 18 R HA -0.353 3.652 4.340 -0.560 0.000 0.291 18 R C 0.826 177.154 176.300 0.045 0.000 0.953 18 R CA 1.474 57.497 56.100 -0.129 0.000 1.098 18 R CB -0.175 30.004 30.300 -0.202 0.000 0.911 18 R HN -0.108 8.086 8.270 0.034 0.096 0.407 19 G N 2.600 111.475 108.800 0.126 0.000 2.284 19 G HA2 -0.390 3.625 3.960 0.092 0.000 0.216 19 G HA3 -0.390 3.615 3.960 0.075 0.000 0.216 19 G C -2.171 172.837 174.900 0.179 0.000 1.009 19 G CA -0.165 45.016 45.100 0.135 0.000 0.625 19 G HN 0.334 8.640 8.290 0.026 0.000 0.501 20 L N -0.293 121.087 121.223 0.262 0.000 2.298 20 L HA 0.338 4.664 4.340 -0.024 0.000 0.284 20 L C -1.115 175.661 176.870 -0.158 0.000 1.013 20 L CA -0.829 54.039 54.840 0.047 0.000 0.824 20 L CB 1.833 43.912 42.059 0.034 0.000 1.221 20 L HN -0.333 8.084 8.230 0.439 0.076 0.418 21 C N 6.165 125.287 119.300 -0.297 0.000 2.676 21 C HA -0.032 4.013 4.460 -0.692 0.000 0.416 21 C C -0.380 174.461 174.990 -0.249 0.000 1.299 21 C CA 0.481 59.242 59.018 -0.428 0.000 2.048 21 C CB 1.384 28.841 27.740 -0.472 0.000 2.713 21 C HN 0.168 8.100 8.230 -0.311 0.111 0.624 22 Y N 5.696 125.773 120.300 -0.372 0.000 2.483 22 Y HA 0.206 4.648 4.550 -0.180 0.000 0.258 22 Y C -0.273 175.547 175.900 -0.133 0.000 1.083 22 Y CA 1.617 59.582 58.100 -0.224 0.000 1.283 22 Y CB 0.914 39.238 38.460 -0.227 0.000 1.178 22 Y HN 0.470 8.575 8.280 -0.292 0.000 0.515 23 T N 2.215 116.533 114.554 -0.394 0.000 2.777 23 T HA -0.301 3.667 4.350 -0.637 0.000 0.266 23 T C 0.549 175.085 174.700 -0.273 0.000 1.040 23 T CA 3.676 65.538 62.100 -0.397 0.000 1.141 23 T CB 0.256 69.025 68.868 -0.166 0.000 0.868 23 T HN -0.039 8.070 8.240 -0.218 0.000 0.444 24 C N -3.807 115.403 119.300 -0.150 0.000 2.628 24 C HA 0.432 4.832 4.460 -0.101 0.000 0.393 24 C C 0.048 174.987 174.990 -0.084 0.000 1.328 24 C CA -0.649 58.319 59.018 -0.082 0.000 2.079 24 C CB 1.811 29.559 27.740 0.013 0.000 2.663 24 C HN -0.675 7.486 8.230 -0.114 0.000 0.557 25 G N 1.032 109.774 108.800 -0.096 0.000 2.226 25 G HA2 -0.267 3.852 3.960 -0.072 0.000 0.176 25 G HA3 -0.267 3.661 3.960 -0.054 0.000 0.176 25 G C -0.757 174.098 174.900 -0.075 0.000 1.042 25 G CA -0.049 45.006 45.100 -0.075 0.000 0.732 25 G HN -0.249 7.971 8.290 -0.116 0.000 0.494 26 S N 0.652 116.273 115.700 -0.131 0.000 2.561 26 S HA 0.498 4.925 4.470 -0.072 0.000 0.303 26 S C -1.851 172.585 174.600 -0.273 0.000 1.110 26 S CA -2.890 55.231 58.200 -0.131 0.000 1.034 26 S CB 1.731 64.922 63.200 -0.014 0.000 1.010 26 S HN -0.595 7.607 8.310 -0.180 0.000 0.482 27 P HA 0.301 4.833 4.420 -0.103 -0.174 0.273 27 P C 0.374 177.623 177.300 -0.084 0.000 1.250 27 P CA -0.265 62.774 63.100 -0.101 0.000 0.793 27 P CB 1.022 32.704 31.700 -0.029 0.000 1.011 28 G N -0.264 108.528 108.800 -0.014 0.000 2.284 28 G HA2 -0.355 3.639 3.960 0.057 0.000 0.230 28 G HA3 -0.355 3.653 3.960 0.080 0.000 0.230 28 G C -1.366 173.613 174.900 0.131 0.000 1.021 28 G CA 0.182 45.316 45.100 0.058 0.000 0.619 28 G HN 0.661 8.954 8.290 0.006 0.000 0.510 29 H N -2.364 116.772 119.070 0.110 0.000 2.966 29 H HA 0.285 4.921 4.556 0.134 0.000 0.330 29 H C -3.414 172.066 175.328 0.254 0.000 1.292 29 H CA -1.726 54.406 56.048 0.140 0.000 1.127 29 H CB 1.714 31.525 29.762 0.082 0.000 1.863 29 H HN -0.875 7.164 8.280 -0.244 0.094 0.543 30 Y N -3.355 117.076 120.300 0.217 0.000 2.693 30 Y HA 0.172 4.751 4.550 0.049 0.000 0.331 30 Y C 1.102 177.139 175.900 0.228 0.000 1.092 30 Y CA -1.229 56.956 58.100 0.142 0.000 1.131 30 Y CB 3.865 42.375 38.460 0.083 0.000 1.318 30 Y HN 0.041 8.623 8.280 0.504 0.000 0.510 31 Q N 2.542 122.430 119.800 0.147 0.000 2.133 31 Q HA -0.508 3.879 4.340 0.079 0.000 0.208 31 Q C 2.041 178.124 176.000 0.138 0.000 0.991 31 Q CA 4.245 60.115 55.803 0.111 0.000 0.867 31 Q CB 0.053 28.839 28.738 0.081 0.000 0.911 31 Q HN 0.522 8.764 8.270 -0.048 0.000 0.417 32 A N -2.369 120.560 122.820 0.182 0.000 1.978 32 A HA -0.189 4.184 4.320 0.089 0.000 0.220 32 A C 0.625 178.264 177.584 0.090 0.000 1.170 32 A CA 1.947 54.057 52.037 0.122 0.000 0.636 32 A CB -0.644 18.430 19.000 0.123 0.000 0.810 32 A HN 0.234 8.534 8.150 0.262 0.007 0.448 33 Q N -3.658 116.217 119.800 0.126 0.000 2.182 33 Q HA 0.078 4.420 4.340 0.004 0.000 0.270 33 Q C -1.366 174.577 176.000 -0.096 0.000 0.861 33 Q CA -1.455 54.372 55.803 0.040 0.000 1.098 33 Q CB 1.319 30.103 28.738 0.076 0.000 1.188 33 Q HN -0.139 8.104 8.270 0.214 0.155 0.464 34 C N 2.691 121.979 119.300 -0.020 0.000 2.566 34 C HA 0.496 4.741 4.460 -0.358 0.000 0.393 34 C C 0.432 175.321 174.990 -0.168 0.000 1.309 34 C CA -2.490 56.466 59.018 -0.103 0.000 1.801 34 C CB -0.174 27.605 27.740 0.066 0.000 2.493 34 C HN -0.198 7.904 8.230 0.051 0.159 0.575 35 P HA -0.069 4.268 4.420 -0.139 0.000 0.230 35 P C -0.328 176.923 177.300 -0.081 0.000 1.158 35 P CA 1.287 64.290 63.100 -0.160 0.000 0.769 35 P CB -0.198 31.397 31.700 -0.174 0.000 0.807 36 K N -2.113 118.252 120.400 -0.059 0.000 2.374 36 K HA 0.007 4.305 4.320 -0.036 0.000 0.196 36 K C -0.654 175.924 176.600 -0.036 0.000 1.023 36 K CA -0.873 55.392 56.287 -0.038 0.000 1.103 36 K CB 0.700 33.183 32.500 -0.028 0.000 0.848 36 K HN -0.666 7.487 8.250 -0.059 0.061 0.528 37 K N 0.910 121.287 120.400 -0.037 0.000 2.366 37 K HA -0.247 4.056 4.320 -0.028 0.000 0.279 37 K C -0.165 176.419 176.600 -0.026 0.000 1.098 37 K CA 1.762 58.032 56.287 -0.028 0.000 1.087 37 K CB -0.891 31.597 32.500 -0.021 0.000 0.901 37 K HN -0.578 7.459 8.250 -0.046 0.185 0.463 38 R N 1.187 121.672 120.500 -0.025 0.000 4.762 38 R HA 0.051 4.380 4.340 -0.019 0.000 0.049 38 R C -0.353 175.935 176.300 -0.020 0.000 0.758 38 R CA 0.129 56.217 56.100 -0.021 0.000 1.873 38 R CB 1.759 32.047 30.300 -0.021 0.000 1.352 38 R HN 0.193 8.446 8.270 -0.027 0.000 0.427 39 K N -0.462 119.924 120.400 -0.023 0.000 2.197 39 K HA 0.245 4.554 4.320 -0.019 0.000 0.247 39 K C -1.006 175.578 176.600 -0.028 0.000 1.077 39 K CA -0.545 55.729 56.287 -0.021 0.000 0.882 39 K CB 2.029 34.518 32.500 -0.018 0.000 1.396 39 K HN 0.009 8.244 8.250 -0.025 0.000 0.482 40 S N -0.039 115.646 115.700 -0.025 0.000 3.783 40 S HA -0.193 4.263 4.470 -0.024 0.000 0.360 40 S C -0.817 173.762 174.600 -0.036 0.000 1.006 40 S CA 0.143 58.325 58.200 -0.030 0.000 1.115 40 S CB -0.626 62.551 63.200 -0.039 0.000 0.893 40 S HN 0.339 8.638 8.310 -0.020 0.000 0.475 41 G N -0.865 107.920 108.800 -0.025 0.000 2.474 41 G HA2 0.148 4.091 3.960 -0.029 0.000 0.182 41 G HA3 0.148 4.097 3.960 -0.019 0.000 0.182 41 G C -1.517 173.380 174.900 -0.006 0.000 1.702 41 G CA 0.287 45.375 45.100 -0.020 0.000 0.708 41 G HN 0.288 8.566 8.290 -0.019 0.000 0.753 42 N N -0.194 118.504 118.700 -0.003 0.000 2.676 42 N HA -0.003 4.739 4.740 0.003 0.000 0.301 42 N C -1.310 174.198 175.510 -0.003 0.000 0.746 42 N CA 0.020 53.071 53.050 0.002 0.000 1.211 42 N CB 1.330 39.822 38.487 0.009 0.000 1.549 42 N HN 0.062 8.438 8.380 -0.006 0.000 1.309 43 S N 0.548 116.245 115.700 -0.006 0.000 3.416 43 S HA -0.144 4.317 4.470 -0.016 0.000 0.534 43 S C -0.876 173.718 174.600 -0.011 0.000 0.664 43 S CA 0.219 58.412 58.200 -0.012 0.000 1.377 43 S CB 0.306 63.498 63.200 -0.014 0.000 1.037 43 S HN 0.036 8.343 8.310 -0.004 0.000 0.845 44 R N 2.804 123.297 120.500 -0.012 0.000 2.046 44 R HA -0.085 4.252 4.340 -0.005 0.000 0.223 44 R C 0.039 176.331 176.300 -0.014 0.000 1.179 44 R CA 1.273 57.367 56.100 -0.009 0.000 0.952 44 R CB 0.396 30.692 30.300 -0.007 0.000 0.843 44 R HN 0.166 8.427 8.270 -0.014 0.000 0.439 45 E N -5.666 114.518 120.200 -0.026 0.000 3.042 45 E HA 0.086 4.418 4.350 -0.030 0.000 0.144 45 E C -1.760 174.795 176.600 -0.074 0.000 0.893 45 E CA -0.391 55.988 56.400 -0.034 0.000 1.422 45 E CB 0.472 30.162 29.700 -0.016 0.000 0.997 45 E HN -0.068 8.275 8.360 -0.029 0.000 0.420 46 R N 0.071 120.519 120.500 -0.087 0.000 2.700 46 R HA 0.263 4.511 4.340 -0.153 0.000 0.253 46 R C -2.125 174.058 176.300 -0.195 0.000 1.091 46 R CA -0.783 55.239 56.100 -0.131 0.000 1.104 46 R CB 3.268 33.520 30.300 -0.079 0.000 1.202 46 R HN -0.522 7.710 8.270 -0.063 0.000 0.532 47 C N 1.459 120.615 119.300 -0.239 0.000 2.322 47 C HA 0.390 4.735 4.460 -0.192 0.000 0.324 47 C C -1.099 173.830 174.990 -0.102 0.000 1.249 47 C CA -1.228 57.649 59.018 -0.236 0.000 1.453 47 C CB 1.144 28.611 27.740 -0.455 0.000 2.145 47 C HN 0.246 8.353 8.230 -0.205 0.000 0.466 48 Q N 7.258 127.022 119.800 -0.060 0.000 2.225 48 Q HA 0.054 4.375 4.340 -0.031 0.000 0.222 48 Q C -0.561 175.431 176.000 -0.013 0.000 0.887 48 Q CA 0.067 55.851 55.803 -0.031 0.000 0.958 48 Q CB -0.425 28.299 28.738 -0.025 0.000 1.058 48 Q HN 0.640 8.875 8.270 -0.059 0.000 0.459 49 L N -3.448 117.773 121.223 -0.003 0.000 2.758 49 L HA 0.262 4.608 4.340 0.010 0.000 0.234 49 L C 0.338 177.226 176.870 0.029 0.000 1.049 49 L CA 0.648 55.498 54.840 0.017 0.000 0.908 49 L CB 3.201 45.279 42.059 0.032 0.000 1.362 49 L HN -0.573 7.543 8.230 -0.012 0.107 0.499 50 C N -3.605 115.721 119.300 0.043 0.000 3.512 50 C HA 0.376 4.859 4.460 0.038 0.000 0.276 50 C C -0.284 174.730 174.990 0.039 0.000 1.592 50 C CA -1.354 57.697 59.018 0.054 0.000 1.803 50 C CB 1.210 29.008 27.740 0.097 0.000 2.996 50 C HN -0.373 7.879 8.230 0.038 0.000 0.590 51 N N -0.598 118.106 118.700 0.008 0.000 2.708 51 N HA -0.364 4.466 4.740 -0.023 -0.105 0.251 51 N C 0.225 175.726 175.510 -0.014 0.000 1.123 51 N CA 1.272 54.317 53.050 -0.008 0.000 0.739 51 N CB -1.379 37.110 38.487 0.003 0.000 1.113 51 N HN -0.165 8.151 8.380 0.001 0.064 0.561 52 G N -3.019 105.767 108.800 -0.023 0.000 2.594 52 G HA2 -0.108 3.897 3.960 0.075 0.000 0.243 52 G HA3 -0.108 3.884 3.960 0.054 0.000 0.243 52 G C -1.978 172.845 174.900 -0.129 0.000 1.229 52 G CA -0.207 44.886 45.100 -0.011 0.000 0.843 52 G HN -0.609 7.622 8.290 -0.016 0.050 0.578 53 M N 1.868 121.441 119.600 -0.045 0.000 2.006 53 M HA -0.021 4.404 4.480 -0.091 0.000 0.314 53 M C -0.306 175.987 176.300 -0.011 0.000 0.926 53 M CA -0.114 55.157 55.300 -0.049 0.000 0.906 53 M CB 0.399 32.993 32.600 -0.010 0.000 1.422 53 M HN 0.300 8.617 8.290 0.044 0.000 0.397 54 G N 2.498 111.264 108.800 -0.056 0.000 4.220 54 G HA2 -0.112 3.830 3.960 0.011 0.000 0.197 54 G HA3 -0.112 3.898 3.960 0.084 0.000 0.197 54 G C -1.715 173.201 174.900 0.026 0.000 1.518 54 G CA 0.510 45.623 45.100 0.020 0.000 0.955 54 G HN 0.342 8.547 8.290 -0.141 0.000 0.353 55 H N 0.406 119.477 119.070 0.002 0.000 2.417 55 H HA 0.108 4.665 4.556 0.002 0.000 0.325 55 H C -2.031 173.298 175.328 0.002 0.000 1.549 55 H CA -1.558 54.491 56.048 0.002 0.000 1.476 55 H CB 1.173 30.936 29.762 0.001 0.000 1.732 55 H HN -0.301 8.035 8.280 0.093 0.000 0.695 56 N N -3.449 115.289 118.700 0.063 0.000 2.335 56 N HA 0.176 5.066 4.740 -0.096 -0.208 0.304 56 N C 0.814 176.362 175.510 0.063 0.000 1.135 56 N CA -1.156 51.889 53.050 -0.008 0.000 0.817 56 N CB 2.594 41.092 38.487 0.018 0.000 1.294 56 N HN -0.167 8.340 8.380 0.211 0.000 0.497 57 A N 3.755 126.581 122.820 0.010 0.000 1.908 57 A HA -0.242 4.121 4.320 0.071 0.000 0.218 57 A C 1.391 179.007 177.584 0.054 0.000 1.181 57 A CA 3.077 55.137 52.037 0.040 0.000 0.627 57 A CB -0.186 18.819 19.000 0.008 0.000 0.818 57 A HN 0.808 8.941 8.150 -0.029 0.000 0.445 58 K N -3.970 116.453 120.400 0.037 0.000 2.280 58 K HA -0.209 4.126 4.320 0.025 0.000 0.202 58 K C 0.566 177.190 176.600 0.041 0.000 1.047 58 K CA 1.616 57.921 56.287 0.031 0.000 0.942 58 K CB -0.657 31.855 32.500 0.020 0.000 0.739 58 K HN 0.018 8.274 8.250 0.026 0.010 0.457 59 Q N -3.249 116.591 119.800 0.067 0.000 2.155 59 Q HA 0.098 4.460 4.340 0.038 0.000 0.220 59 Q C -1.448 174.602 176.000 0.082 0.000 0.819 59 Q CA -0.970 54.872 55.803 0.064 0.000 1.032 59 Q CB 0.566 29.343 28.738 0.065 0.000 1.151 59 Q HN -0.461 7.680 8.270 0.085 0.180 0.487 60 C N 2.350 121.722 119.300 0.119 0.000 2.415 60 C HA -0.045 4.455 4.460 0.067 0.000 0.369 60 C C -0.673 174.331 174.990 0.023 0.000 1.279 60 C CA 1.051 60.139 59.018 0.117 0.000 1.886 60 C CB -1.573 26.293 27.740 0.211 0.000 2.468 60 C HN -0.404 7.708 8.230 0.107 0.182 0.553 61 R N 5.763 126.240 120.500 -0.038 0.000 2.829 61 R HA 0.157 4.488 4.340 -0.014 0.000 0.283 61 R C -1.993 174.273 176.300 -0.057 0.000 1.013 61 R CA -0.780 55.301 56.100 -0.032 0.000 0.848 61 R CB 0.654 30.943 30.300 -0.019 0.000 1.291 61 R HN 0.004 8.210 8.270 -0.106 0.000 0.496 62 K N 0.728 121.106 120.400 -0.037 0.000 2.267 62 K HA 0.295 4.583 4.320 -0.054 0.000 0.246 62 K C -0.785 175.797 176.600 -0.029 0.000 0.954 62 K CA -0.764 55.500 56.287 -0.039 0.000 0.824 62 K CB 1.688 34.171 32.500 -0.027 0.000 1.167 62 K HN 0.205 8.441 8.250 -0.024 0.000 0.431 63 R N 0.668 121.151 120.500 -0.030 0.000 2.207 63 R HA 0.156 4.484 4.340 -0.019 0.000 0.180 63 R C -0.123 176.166 176.300 -0.017 0.000 1.445 63 R CA 0.477 56.564 56.100 -0.022 0.000 1.217 63 R CB 0.438 30.724 30.300 -0.024 0.000 1.135 63 R HN 0.443 8.693 8.270 -0.034 0.000 0.481 64 D N 0.000 120.389 120.400 -0.018 0.000 0.000 64 D HA 0.000 4.633 4.640 -0.012 0.000 0.000 64 D CA 0.000 53.992 54.000 -0.014 0.000 0.000 64 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 64 D HN 0.000 8.357 8.370 -0.021 0.000 0.000