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 2bnw_1_C DATA FIRST_RESID 19 DATA SEQUENCE MAKKDIMGDK TVRVRADLHH IIKIETAKNG GNVKEVMDQA LEEYIRKYLP DATA SEQUENCE DKL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.304 176.300 0.007 0.000 1.140 19 M CA 0.000 55.304 55.300 0.007 0.000 0.988 19 M CB 0.000 32.605 32.600 0.008 0.000 1.302 20 A N 1.378 124.202 122.820 0.006 0.000 1.884 20 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 20 A C 1.764 179.352 177.584 0.007 0.000 1.197 20 A CA 2.398 54.439 52.037 0.006 0.000 0.637 20 A CB -0.800 18.203 19.000 0.006 0.000 0.827 20 A HN 0.868 nan 8.150 nan 0.000 0.450 21 K N -0.675 119.730 120.400 0.008 0.000 2.057 21 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 21 K C 2.269 178.874 176.600 0.009 0.000 1.050 21 K CA 1.507 57.799 56.287 0.009 0.000 0.935 21 K CB -0.159 32.347 32.500 0.010 0.000 0.715 21 K HN 0.575 nan 8.250 nan 0.000 0.439 22 K N 1.404 121.810 120.400 0.010 0.000 2.002 22 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 22 K C 1.502 178.107 176.600 0.008 0.000 1.048 22 K CA 1.966 58.259 56.287 0.010 0.000 0.930 22 K CB -0.016 32.490 32.500 0.011 0.000 0.714 22 K HN -0.054 nan 8.250 nan 0.000 0.438 23 D N 0.564 120.969 120.400 0.007 0.000 2.133 23 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 23 D C 1.908 178.211 176.300 0.006 0.000 0.997 23 D CA 1.482 55.485 54.000 0.006 0.000 0.840 23 D CB -0.006 40.797 40.800 0.005 0.000 0.947 23 D HN 0.348 nan 8.370 nan 0.000 0.452 24 I N -0.844 119.730 120.570 0.006 0.000 2.927 24 I HA -0.004 4.165 4.170 -0.001 0.000 0.268 24 I C 1.064 177.184 176.117 0.005 0.000 1.153 24 I CA 0.038 61.341 61.300 0.005 0.000 1.459 24 I CB 0.239 38.242 38.000 0.005 0.000 1.149 24 I HN -0.127 nan 8.210 nan 0.000 0.443 25 M N -0.262 119.342 119.600 0.006 0.000 2.163 25 M HA 0.236 4.715 4.480 -0.001 0.000 0.305 25 M C 0.997 177.300 176.300 0.006 0.000 1.166 25 M CA 0.230 55.533 55.300 0.006 0.000 1.132 25 M CB 0.571 33.175 32.600 0.007 0.000 1.413 25 M HN 0.107 nan 8.290 nan 0.000 0.478 26 G N -0.640 108.163 108.800 0.006 0.000 3.365 26 G HA2 0.375 4.335 3.960 -0.001 0.000 0.185 26 G HA3 0.375 4.335 3.960 -0.001 0.000 0.185 26 G C -0.819 174.085 174.900 0.007 0.000 1.565 26 G CA -0.361 44.743 45.100 0.006 0.000 0.984 26 G HN 0.638 nan 8.290 nan 0.000 0.604 27 D N -1.096 119.308 120.400 0.006 0.000 2.533 27 D HA 0.649 5.289 4.640 -0.001 0.000 0.247 27 D C -1.091 175.212 176.300 0.005 0.000 1.056 27 D CA -0.345 53.659 54.000 0.007 0.000 1.054 27 D CB 2.394 43.199 40.800 0.008 0.000 1.400 27 D HN 0.097 nan 8.370 nan 0.000 0.533 28 K N -0.157 120.245 120.400 0.005 0.000 2.535 28 K HA 0.365 4.685 4.320 -0.001 0.000 0.251 28 K C -1.138 175.463 176.600 0.001 0.000 0.942 28 K CA -0.390 55.898 56.287 0.002 0.000 0.798 28 K CB 1.772 34.272 32.500 0.001 0.000 1.267 28 K HN 0.189 nan 8.250 nan 0.000 0.434 29 T N 1.677 116.230 114.554 -0.001 0.000 2.926 29 T HA 0.380 4.729 4.350 -0.001 0.000 0.307 29 T C -0.635 174.061 174.700 -0.007 0.000 1.059 29 T CA -0.318 61.780 62.100 -0.003 0.000 1.122 29 T CB 0.709 69.574 68.868 -0.005 0.000 0.972 29 T HN 0.261 nan 8.240 nan 0.000 0.545 30 V N 2.463 122.372 119.914 -0.008 0.000 3.048 30 V HA 0.453 4.572 4.120 -0.001 0.000 0.303 30 V C -0.601 175.483 176.094 -0.017 0.000 1.214 30 V CA -0.993 61.299 62.300 -0.014 0.000 0.984 30 V CB 2.656 34.472 31.823 -0.012 0.000 1.054 30 V HN 0.754 nan 8.190 nan 0.000 0.430 31 R N 1.706 122.191 120.500 -0.025 0.000 2.540 31 R HA 0.897 5.236 4.340 -0.001 0.000 0.287 31 R C -1.448 174.838 176.300 -0.024 0.000 0.980 31 R CA -0.456 55.626 56.100 -0.030 0.000 0.966 31 R CB 2.023 32.304 30.300 -0.033 0.000 1.106 31 R HN 0.530 nan 8.270 nan 0.000 0.480 32 V N 0.940 120.840 119.914 -0.022 0.000 3.147 32 V HA 0.395 4.514 4.120 -0.001 0.000 0.306 32 V C -0.283 175.810 176.094 -0.001 0.000 1.209 32 V CA -1.322 60.978 62.300 -0.001 0.000 1.023 32 V CB 1.984 33.835 31.823 0.047 0.000 1.059 32 V HN 0.725 nan 8.190 nan 0.000 0.435 33 R N 0.990 121.498 120.500 0.013 0.000 2.504 33 R HA 0.197 4.536 4.340 -0.001 0.000 0.291 33 R C 1.395 177.723 176.300 0.047 0.000 0.974 33 R CA 0.607 56.719 56.100 0.020 0.000 1.077 33 R CB 0.493 30.808 30.300 0.026 0.000 0.926 33 R HN 0.979 nan 8.270 nan 0.000 0.407 34 A N 3.813 126.645 122.820 0.019 0.000 1.933 34 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 34 A C 1.619 179.263 177.584 0.100 0.000 1.175 34 A CA 1.796 53.850 52.037 0.028 0.000 0.628 34 A CB -0.265 18.718 19.000 -0.028 0.000 0.814 34 A HN 0.904 nan 8.150 nan 0.000 0.444 35 D N 0.508 120.950 120.400 0.070 0.000 2.144 35 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 35 D C 1.817 178.197 176.300 0.134 0.000 0.978 35 D CA 1.242 55.298 54.000 0.093 0.000 0.833 35 D CB -0.745 40.086 40.800 0.052 0.000 0.961 35 D HN 0.483 nan 8.370 nan 0.000 0.470 36 L N -0.194 121.095 121.223 0.109 0.000 2.072 36 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 36 L C 2.892 179.830 176.870 0.113 0.000 1.079 36 L CA 1.051 55.946 54.840 0.092 0.000 0.752 36 L CB -0.824 41.276 42.059 0.068 0.000 0.906 36 L HN 0.185 nan 8.230 nan 0.000 0.436 37 H N -0.107 118.995 119.070 0.054 0.000 2.319 37 H HA -0.268 4.287 4.556 -0.001 0.000 0.299 37 H C 2.237 177.616 175.328 0.086 0.000 1.092 37 H CA 2.201 58.282 56.048 0.055 0.000 1.302 37 H CB -0.171 29.620 29.762 0.048 0.000 1.373 37 H HN 0.432 nan 8.280 nan 0.000 0.497 38 H N 0.328 119.486 119.070 0.146 0.000 2.352 38 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 38 H C 2.578 177.904 175.328 -0.002 0.000 1.097 38 H CA 1.572 57.670 56.048 0.083 0.000 1.311 38 H CB 0.030 29.839 29.762 0.079 0.000 1.377 38 H HN 0.348 nan 8.280 nan 0.000 0.504 39 I N 0.735 121.306 120.570 0.003 0.000 2.208 39 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 39 I C 2.230 178.277 176.117 -0.117 0.000 1.097 39 I CA 0.735 61.989 61.300 -0.075 0.000 1.363 39 I CB -0.118 37.878 38.000 -0.007 0.000 1.051 39 I HN 0.307 nan 8.210 nan 0.000 0.413 40 I N 0.564 121.060 120.570 -0.124 0.000 2.353 40 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 40 I C 2.444 178.452 176.117 -0.182 0.000 1.119 40 I CA 1.410 62.622 61.300 -0.147 0.000 1.417 40 I CB -1.246 36.653 38.000 -0.168 0.000 1.078 40 I HN 0.254 nan 8.210 nan 0.000 0.421 41 K N 1.268 121.525 120.400 -0.238 0.000 2.057 41 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 41 K C 2.185 178.695 176.600 -0.150 0.000 1.049 41 K CA 1.278 57.455 56.287 -0.184 0.000 0.931 41 K CB -0.028 32.404 32.500 -0.112 0.000 0.714 41 K HN 0.172 nan 8.250 nan 0.000 0.440 42 I N 0.747 121.188 120.570 -0.215 0.000 2.142 42 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 42 I C 2.441 178.488 176.117 -0.117 0.000 1.078 42 I CA 1.321 62.508 61.300 -0.187 0.000 1.343 42 I CB -0.273 37.569 38.000 -0.264 0.000 1.046 42 I HN 0.256 nan 8.210 nan 0.000 0.405 43 E N 1.029 121.163 120.200 -0.110 0.000 2.058 43 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 43 E C 2.136 178.699 176.600 -0.062 0.000 0.997 43 E CA 2.562 58.917 56.400 -0.075 0.000 0.801 43 E CB -0.356 29.304 29.700 -0.067 0.000 0.746 43 E HN 0.575 nan 8.360 nan 0.000 0.450 44 T N -1.709 112.804 114.554 -0.069 0.000 2.821 44 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 44 T C 2.035 176.708 174.700 -0.044 0.000 1.046 44 T CA 1.405 63.473 62.100 -0.054 0.000 1.139 44 T CB -0.688 68.145 68.868 -0.059 0.000 0.871 44 T HN 0.230 nan 8.240 nan 0.000 0.454 45 A N 2.389 125.179 122.820 -0.050 0.000 1.883 45 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 45 A C 2.438 180.003 177.584 -0.031 0.000 1.186 45 A CA 1.877 53.892 52.037 -0.037 0.000 0.624 45 A CB -0.665 18.311 19.000 -0.039 0.000 0.822 45 A HN 0.584 nan 8.150 nan 0.000 0.444 46 K N -0.244 120.134 120.400 -0.037 0.000 1.973 46 K HA -0.097 4.222 4.320 -0.001 0.000 0.212 46 K C 0.543 177.128 176.600 -0.024 0.000 1.047 46 K CA 1.442 57.712 56.287 -0.029 0.000 0.937 46 K CB -0.276 32.205 32.500 -0.033 0.000 0.721 46 K HN 0.631 nan 8.250 nan 0.000 0.440 47 N N -0.891 117.793 118.700 -0.026 0.000 2.643 47 N HA 0.220 4.959 4.740 -0.001 0.000 0.305 47 N C 0.122 175.619 175.510 -0.021 0.000 1.283 47 N CA -0.571 52.467 53.050 -0.021 0.000 0.946 47 N CB 0.579 39.053 38.487 -0.021 0.000 1.149 47 N HN 0.123 nan 8.380 nan 0.000 0.600 48 G N -1.709 107.080 108.800 -0.018 0.000 2.590 48 G HA2 0.406 4.365 3.960 -0.001 0.000 0.276 48 G HA3 0.406 4.365 3.960 -0.001 0.000 0.276 48 G C 0.401 175.289 174.900 -0.019 0.000 1.337 48 G CA 0.183 45.274 45.100 -0.016 0.000 1.030 48 G HN 0.794 nan 8.290 nan 0.000 0.534 49 G N -0.767 108.024 108.800 -0.015 0.000 2.725 49 G HA2 0.231 4.191 3.960 -0.001 0.000 0.220 49 G HA3 0.231 4.191 3.960 -0.001 0.000 0.220 49 G C -0.383 174.505 174.900 -0.020 0.000 1.357 49 G CA 0.465 45.555 45.100 -0.016 0.000 0.866 49 G HN 2.051 nan 8.290 nan 0.000 0.548 50 N N -2.678 116.009 118.700 -0.021 0.000 2.647 50 N HA 0.639 5.378 4.740 -0.001 0.000 0.266 50 N C 0.758 176.248 175.510 -0.034 0.000 1.373 50 N CA -0.024 53.011 53.050 -0.024 0.000 0.807 50 N CB 1.442 39.923 38.487 -0.011 0.000 1.513 50 N HN 0.808 nan 8.380 nan 0.000 0.505 51 V N 0.345 120.231 119.914 -0.046 0.000 2.261 51 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 51 V C 2.497 178.574 176.094 -0.030 0.000 1.047 51 V CA 2.120 64.377 62.300 -0.071 0.000 1.015 51 V CB -0.821 30.936 31.823 -0.111 0.000 0.642 51 V HN 0.872 nan 8.190 nan 0.000 0.446 52 K N 0.129 120.528 120.400 -0.002 0.000 2.034 52 K HA -0.325 3.994 4.320 -0.001 0.000 0.214 52 K C 2.228 178.831 176.600 0.004 0.000 1.051 52 K CA 2.423 58.716 56.287 0.010 0.000 0.931 52 K CB -0.365 32.144 32.500 0.015 0.000 0.715 52 K HN 0.562 nan 8.250 nan 0.000 0.446 53 E N -0.094 120.106 120.200 -0.001 0.000 2.113 53 E HA -0.258 4.091 4.350 -0.001 0.000 0.210 53 E C 1.862 178.461 176.600 -0.001 0.000 1.040 53 E CA 2.288 58.688 56.400 -0.001 0.000 0.847 53 E CB -0.033 29.664 29.700 -0.006 0.000 0.755 53 E HN 0.243 nan 8.360 nan 0.000 0.459 54 V N 0.655 120.564 119.914 -0.010 0.000 2.453 54 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 54 V C 2.422 178.517 176.094 0.002 0.000 1.048 54 V CA 1.423 63.717 62.300 -0.009 0.000 1.049 54 V CB -0.342 31.465 31.823 -0.027 0.000 0.672 54 V HN 0.402 nan 8.190 nan 0.000 0.457 55 M N -0.357 119.245 119.600 0.003 0.000 2.175 55 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 55 M C 1.948 178.259 176.300 0.018 0.000 1.063 55 M CA 1.638 56.946 55.300 0.013 0.000 1.119 55 M CB -1.103 31.509 32.600 0.021 0.000 1.377 55 M HN 0.361 nan 8.290 nan 0.000 0.415 56 D N -0.351 120.059 120.400 0.017 0.000 2.117 56 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 56 D C 2.108 178.425 176.300 0.029 0.000 0.982 56 D CA 0.926 54.938 54.000 0.021 0.000 0.828 56 D CB -0.127 40.683 40.800 0.017 0.000 0.967 56 D HN 0.315 nan 8.370 nan 0.000 0.464 57 Q N 0.522 120.337 119.800 0.025 0.000 2.020 57 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 57 Q C 2.244 178.272 176.000 0.047 0.000 0.982 57 Q CA 1.220 57.042 55.803 0.030 0.000 0.838 57 Q CB -0.521 28.229 28.738 0.021 0.000 0.899 57 Q HN 0.210 nan 8.270 nan 0.000 0.423 58 A N 1.102 123.950 122.820 0.046 0.000 1.869 58 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 58 A C 2.141 179.787 177.584 0.104 0.000 1.203 58 A CA 1.909 53.987 52.037 0.068 0.000 0.638 58 A CB -0.977 18.052 19.000 0.049 0.000 0.831 58 A HN 0.367 nan 8.150 nan 0.000 0.450 59 L N -0.110 121.157 121.223 0.074 0.000 2.017 59 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 59 L C 2.356 179.310 176.870 0.140 0.000 1.073 59 L CA 2.743 57.634 54.840 0.085 0.000 0.745 59 L CB -0.746 41.332 42.059 0.032 0.000 0.894 59 L HN 0.641 nan 8.230 nan 0.000 0.432 60 E N -0.617 119.641 120.200 0.095 0.000 2.077 60 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 60 E C 1.951 178.610 176.600 0.098 0.000 0.989 60 E CA 1.518 57.970 56.400 0.087 0.000 0.800 60 E CB -0.097 29.634 29.700 0.053 0.000 0.746 60 E HN 0.649 nan 8.360 nan 0.000 0.452 61 E N -0.531 119.727 120.200 0.097 0.000 2.150 61 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 61 E C 1.869 178.538 176.600 0.114 0.000 0.985 61 E CA 0.969 57.415 56.400 0.078 0.000 0.814 61 E CB -0.228 29.511 29.700 0.064 0.000 0.752 61 E HN 0.397 nan 8.360 nan 0.000 0.466 62 Y N 1.370 121.720 120.300 0.083 0.000 2.181 62 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 62 Y C 1.963 177.969 175.900 0.178 0.000 1.146 62 Y CA 1.404 59.608 58.100 0.175 0.000 1.164 62 Y CB -0.101 38.452 38.460 0.155 0.000 0.982 62 Y HN -0.075 nan 8.280 nan 0.000 0.515 63 I N 0.037 120.789 120.570 0.303 0.000 2.252 63 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 63 I C 2.239 178.384 176.117 0.047 0.000 1.102 63 I CA 1.328 62.743 61.300 0.192 0.000 1.385 63 I CB -0.362 37.743 38.000 0.175 0.000 1.064 63 I HN 0.121 nan 8.210 nan 0.000 0.414 64 R N 0.530 121.042 120.500 0.021 0.000 2.280 64 R HA -0.135 4.205 4.340 -0.001 0.000 0.207 64 R C 2.077 178.320 176.300 -0.096 0.000 1.043 64 R CA 0.755 56.840 56.100 -0.025 0.000 1.006 64 R CB -0.105 30.186 30.300 -0.015 0.000 0.885 64 R HN 0.392 nan 8.270 nan 0.000 0.467 65 K N -0.325 119.969 120.400 -0.177 0.000 2.240 65 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 65 K C 0.925 177.236 176.600 -0.481 0.000 1.053 65 K CA 0.606 56.668 56.287 -0.375 0.000 0.973 65 K CB 0.254 32.422 32.500 -0.554 0.000 0.924 65 K HN 0.021 nan 8.250 nan 0.000 0.477 66 Y N 0.250 120.381 120.300 -0.282 0.000 2.481 66 Y HA 0.296 4.846 4.550 -0.001 0.000 0.258 66 Y C 0.371 176.185 175.900 -0.143 0.000 1.103 66 Y CA 0.082 58.019 58.100 -0.271 0.000 1.287 66 Y CB 0.809 38.963 38.460 -0.510 0.000 1.108 66 Y HN -0.092 nan 8.280 nan 0.000 0.529 67 L N 1.689 122.928 121.223 0.026 0.000 2.625 67 L HA 0.282 4.621 4.340 -0.001 0.000 0.255 67 L C -1.946 174.937 176.870 0.023 0.000 1.493 67 L CA -1.061 53.807 54.840 0.047 0.000 0.796 67 L CB 1.220 43.336 42.059 0.095 0.000 1.064 67 L HN -0.139 nan 8.230 nan 0.000 0.516 68 P HA -0.174 nan 4.420 nan 0.000 0.218 68 P C 0.757 178.057 177.300 0.001 0.000 1.149 68 P CA 1.272 64.364 63.100 -0.013 0.000 0.817 68 P CB 0.169 31.849 31.700 -0.032 0.000 0.785 69 D N -0.429 119.975 120.400 0.007 0.000 2.371 69 D HA -0.107 4.533 4.640 -0.001 0.000 0.221 69 D C 1.220 177.530 176.300 0.016 0.000 0.986 69 D CA 0.674 54.679 54.000 0.009 0.000 0.899 69 D CB -0.343 40.463 40.800 0.009 0.000 0.902 69 D HN 0.116 nan 8.370 nan 0.000 0.530 70 K N -0.109 120.306 120.400 0.024 0.000 2.367 70 K HA 0.306 4.625 4.320 -0.001 0.000 0.194 70 K C 0.760 177.376 176.600 0.028 0.000 1.027 70 K CA -0.100 56.205 56.287 0.029 0.000 1.075 70 K CB 1.295 33.821 32.500 0.043 0.000 0.845 70 K HN 0.270 nan 8.250 nan 0.000 0.529 71 L N 0.000 121.237 121.223 0.023 0.000 0.000 71 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 71 L CA 0.000 54.852 54.840 0.020 0.000 0.000 71 L CB 0.000 42.074 42.059 0.025 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000