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 2zkr_1_3 DATA FIRST_RESID 3 DATA SEQUENCE SHKTFRIKRF LAKKQKQNRP IPQWIRMKTG NKIRYNSKRR HWRRTKLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.554 174.600 -0.077 0.000 1.055 3 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.221 63.200 0.036 0.000 0.593 4 H N 1.779 120.856 119.070 0.012 0.000 2.357 4 H HA 0.068 4.624 4.556 -0.000 0.000 0.301 4 H C 0.888 176.225 175.328 0.014 0.000 1.082 4 H CA 1.619 57.675 56.048 0.013 0.000 1.342 4 H CB -0.139 29.631 29.762 0.014 0.000 1.389 4 H HN 0.406 nan 8.280 nan 0.000 0.511 5 K N 1.187 121.673 120.400 0.144 0.000 2.401 5 K HA 0.130 4.450 4.320 -0.000 0.000 0.278 5 K C 0.216 176.853 176.600 0.062 0.000 1.018 5 K CA -0.042 56.294 56.287 0.082 0.000 0.981 5 K CB 1.345 33.874 32.500 0.050 0.000 0.933 5 K HN -0.029 nan 8.250 nan 0.000 0.477 6 T N 1.272 115.861 114.554 0.058 0.000 2.880 6 T HA 0.152 4.502 4.350 -0.000 0.000 0.279 6 T C 0.489 175.240 174.700 0.084 0.000 0.990 6 T CA -0.886 61.263 62.100 0.082 0.000 0.938 6 T CB 0.341 69.262 68.868 0.088 0.000 1.206 6 T HN 0.590 nan 8.240 nan 0.000 0.573 7 F N 0.923 120.888 119.950 0.025 0.000 2.146 7 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 7 F C 2.651 178.474 175.800 0.038 0.000 1.096 7 F CA 1.795 59.811 58.000 0.026 0.000 1.275 7 F CB -0.131 38.881 39.000 0.019 0.000 1.008 7 F HN 0.526 nan 8.300 nan 0.000 0.480 8 R N 0.158 120.738 120.500 0.133 0.000 2.073 8 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 8 R C 2.262 178.546 176.300 -0.027 0.000 1.134 8 R CA 2.002 58.143 56.100 0.069 0.000 0.952 8 R CB -0.749 29.616 30.300 0.108 0.000 0.850 8 R HN 0.428 nan 8.270 nan 0.000 0.433 9 I N 1.491 122.055 120.570 -0.010 0.000 2.286 9 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 9 I C 2.194 178.305 176.117 -0.010 0.000 1.115 9 I CA 1.617 62.925 61.300 0.013 0.000 1.392 9 I CB -0.245 37.767 38.000 0.019 0.000 1.065 9 I HN 0.144 nan 8.210 nan 0.000 0.418 10 K N 0.714 121.031 120.400 -0.138 0.000 2.097 10 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 10 K C 2.352 178.797 176.600 -0.257 0.000 1.049 10 K CA 1.706 57.870 56.287 -0.206 0.000 0.933 10 K CB -0.186 32.128 32.500 -0.311 0.000 0.717 10 K HN 0.473 nan 8.250 nan 0.000 0.442 11 R N -0.494 119.781 120.500 -0.375 0.000 2.081 11 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 11 R C 2.197 178.439 176.300 -0.098 0.000 1.131 11 R CA 1.588 57.526 56.100 -0.270 0.000 0.960 11 R CB -0.969 29.212 30.300 -0.198 0.000 0.856 11 R HN 0.180 nan 8.270 nan 0.000 0.436 12 F N 1.961 121.837 119.950 -0.125 0.000 2.134 12 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 12 F C 2.116 177.879 175.800 -0.062 0.000 1.097 12 F CA 1.128 59.087 58.000 -0.069 0.000 1.264 12 F CB -0.131 38.840 39.000 -0.047 0.000 1.001 12 F HN 0.025 nan 8.300 nan 0.000 0.479 13 L N 0.476 121.706 121.223 0.011 0.000 2.083 13 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 13 L C 2.345 179.122 176.870 -0.155 0.000 1.083 13 L CA 2.059 56.870 54.840 -0.049 0.000 0.752 13 L CB -1.646 40.413 42.059 0.001 0.000 0.899 13 L HN 0.287 nan 8.230 nan 0.000 0.433 14 A N 0.123 122.849 122.820 -0.157 0.000 1.902 14 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 14 A C 2.342 179.820 177.584 -0.177 0.000 1.181 14 A CA 1.785 53.735 52.037 -0.144 0.000 0.623 14 A CB -0.579 18.345 19.000 -0.126 0.000 0.818 14 A HN 0.393 nan 8.150 nan 0.000 0.443 15 K N 0.178 120.420 120.400 -0.263 0.000 2.057 15 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 15 K C 1.913 178.330 176.600 -0.305 0.000 1.049 15 K CA 2.016 58.130 56.287 -0.288 0.000 0.931 15 K CB -0.270 32.001 32.500 -0.382 0.000 0.714 15 K HN 0.283 nan 8.250 nan 0.000 0.440 16 K N 1.356 121.508 120.400 -0.413 0.000 2.097 16 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 16 K C 2.197 178.712 176.600 -0.142 0.000 1.049 16 K CA 1.455 57.572 56.287 -0.284 0.000 0.933 16 K CB -0.159 32.203 32.500 -0.231 0.000 0.717 16 K HN 0.287 nan 8.250 nan 0.000 0.442 17 Q N -0.059 119.665 119.800 -0.127 0.000 2.119 17 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 17 Q C 1.373 177.333 176.000 -0.067 0.000 0.972 17 Q CA 1.270 57.026 55.803 -0.077 0.000 0.847 17 Q CB 0.110 28.803 28.738 -0.075 0.000 0.903 17 Q HN 0.062 nan 8.270 nan 0.000 0.433 18 K N 0.494 120.842 120.400 -0.085 0.000 2.057 18 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 18 K C 1.984 178.555 176.600 -0.049 0.000 1.049 18 K CA 1.436 57.685 56.287 -0.064 0.000 0.931 18 K CB -0.233 32.224 32.500 -0.072 0.000 0.714 18 K HN 0.447 nan 8.250 nan 0.000 0.440 19 Q N 0.338 120.102 119.800 -0.061 0.000 2.226 19 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 19 Q C 1.603 177.593 176.000 -0.017 0.000 0.975 19 Q CA 1.095 56.876 55.803 -0.037 0.000 0.866 19 Q CB -0.267 28.446 28.738 -0.042 0.000 0.915 19 Q HN 0.422 nan 8.270 nan 0.000 0.440 20 N N 0.832 119.520 118.700 -0.019 0.000 2.443 20 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 20 N C -0.086 175.425 175.510 0.003 0.000 1.037 20 N CA 0.114 53.163 53.050 -0.001 0.000 0.896 20 N CB -0.035 38.453 38.487 0.001 0.000 0.959 20 N HN 0.164 nan 8.380 nan 0.000 0.442 21 R N 1.174 121.671 120.500 -0.004 0.000 2.697 21 R HA 0.155 4.495 4.340 -0.000 0.000 0.265 21 R C -2.698 173.603 176.300 0.001 0.000 1.009 21 R CA -1.182 54.917 56.100 -0.002 0.000 1.099 21 R CB -0.932 29.365 30.300 -0.004 0.000 0.965 21 R HN -0.081 nan 8.270 nan 0.000 0.428 22 P HA 0.147 nan 4.420 nan 0.000 0.276 22 P C -0.316 176.970 177.300 -0.024 0.000 1.252 22 P CA -0.655 62.440 63.100 -0.009 0.000 0.802 22 P CB 0.466 32.161 31.700 -0.009 0.000 1.035 23 I N -0.589 119.953 120.570 -0.047 0.000 2.634 23 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 23 I C -2.250 173.790 176.117 -0.128 0.000 1.124 23 I CA -2.576 58.665 61.300 -0.097 0.000 1.417 23 I CB -0.966 36.951 38.000 -0.139 0.000 1.396 23 I HN 0.209 nan 8.210 nan 0.000 0.571 24 P HA -0.002 nan 4.420 nan 0.000 0.267 24 P C 0.299 177.478 177.300 -0.202 0.000 1.201 24 P CA 0.015 63.057 63.100 -0.096 0.000 0.775 24 P CB 0.535 32.268 31.700 0.056 0.000 0.854 25 Q N 1.142 120.924 119.800 -0.030 0.000 2.124 25 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 25 Q C 2.141 178.129 176.000 -0.020 0.000 0.977 25 Q CA 1.869 57.663 55.803 -0.015 0.000 0.850 25 Q CB -0.527 28.247 28.738 0.059 0.000 0.901 25 Q HN 0.751 nan 8.270 nan 0.000 0.429 26 W N 0.545 121.840 121.300 -0.009 0.000 2.358 26 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 26 W C 1.698 178.213 176.519 -0.007 0.000 1.208 26 W CA 0.385 57.725 57.345 -0.009 0.000 1.274 26 W CB -1.175 28.276 29.460 -0.015 0.000 1.138 26 W HN 0.057 nan 8.180 nan 0.000 0.515 27 I N 1.979 121.901 120.570 -1.079 0.000 2.286 27 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 27 I C 3.047 178.926 176.117 -0.397 0.000 1.115 27 I CA 1.649 62.328 61.300 -1.035 0.000 1.392 27 I CB -0.651 36.633 38.000 -1.192 0.000 1.065 27 I HN -0.065 nan 8.210 nan 0.000 0.418 28 R N -0.188 120.146 120.500 -0.277 0.000 2.081 28 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 28 R C 2.252 178.507 176.300 -0.074 0.000 1.131 28 R CA 1.944 57.960 56.100 -0.140 0.000 0.960 28 R CB -0.235 30.009 30.300 -0.093 0.000 0.856 28 R HN 0.337 nan 8.270 nan 0.000 0.436 29 M N 0.907 120.486 119.600 -0.036 0.000 2.086 29 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 29 M C 2.271 178.576 176.300 0.008 0.000 1.067 29 M CA 2.206 57.509 55.300 0.005 0.000 1.116 29 M CB -0.270 32.356 32.600 0.044 0.000 1.348 29 M HN 0.135 nan 8.290 nan 0.000 0.407 30 K N 0.039 120.449 120.400 0.016 0.000 2.001 30 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 30 K C 1.916 178.515 176.600 -0.001 0.000 1.048 30 K CA 2.030 58.335 56.287 0.029 0.000 0.932 30 K CB -1.108 31.437 32.500 0.075 0.000 0.715 30 K HN 0.382 nan 8.250 nan 0.000 0.437 31 T N -2.739 111.791 114.554 -0.040 0.000 2.701 31 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 31 T C 1.900 176.586 174.700 -0.024 0.000 1.040 31 T CA 1.367 63.446 62.100 -0.034 0.000 1.147 31 T CB -0.726 68.107 68.868 -0.059 0.000 0.865 31 T HN 0.608 nan 8.240 nan 0.000 0.426 32 G N 1.235 110.015 108.800 -0.033 0.000 2.213 32 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 32 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 32 G C 0.011 174.895 174.900 -0.026 0.000 0.992 32 G CA 0.082 45.168 45.100 -0.022 0.000 0.632 32 G HN 0.764 nan 8.290 nan 0.000 0.511 33 N N -0.408 118.272 118.700 -0.033 0.000 2.853 33 N HA 0.396 5.136 4.740 -0.000 0.000 0.258 33 N C -0.634 174.854 175.510 -0.037 0.000 1.444 33 N CA -0.805 52.227 53.050 -0.029 0.000 0.837 33 N CB 0.826 39.299 38.487 -0.022 0.000 1.489 33 N HN 0.234 nan 8.380 nan 0.000 0.529 34 K N 0.809 121.192 120.400 -0.028 0.000 2.453 34 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 34 K C 0.362 176.951 176.600 -0.018 0.000 1.045 34 K CA 0.248 56.519 56.287 -0.026 0.000 1.059 34 K CB 0.465 32.957 32.500 -0.013 0.000 0.901 34 K HN 0.421 nan 8.250 nan 0.000 0.475 35 I N 3.580 124.141 120.570 -0.015 0.000 2.813 35 I HA -0.119 4.051 4.170 -0.000 0.000 0.287 35 I C 1.889 178.036 176.117 0.049 0.000 1.196 35 I CA 0.102 61.424 61.300 0.036 0.000 1.421 35 I CB 0.595 38.654 38.000 0.098 0.000 1.365 35 I HN 0.701 nan 8.210 nan 0.000 0.591 36 R N 4.673 125.178 120.500 0.010 0.000 2.152 36 R HA -0.225 4.115 4.340 -0.000 0.000 0.232 36 R C 1.439 177.668 176.300 -0.118 0.000 1.117 36 R CA 1.597 57.642 56.100 -0.092 0.000 0.981 36 R CB -0.855 29.334 30.300 -0.185 0.000 0.870 36 R HN 0.649 nan 8.270 nan 0.000 0.451 37 Y N 1.703 121.983 120.300 -0.034 0.000 2.165 37 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 37 Y C 1.512 177.399 175.900 -0.021 0.000 1.155 37 Y CA 1.098 59.184 58.100 -0.023 0.000 1.164 37 Y CB -0.443 38.003 38.460 -0.025 0.000 0.978 37 Y HN 0.137 nan 8.280 nan 0.000 0.513 38 N N 0.481 119.259 118.700 0.131 0.000 3.254 38 N HA -0.006 4.734 4.740 -0.000 0.000 0.308 38 N C 0.328 175.857 175.510 0.031 0.000 1.281 38 N CA 0.238 53.327 53.050 0.065 0.000 1.212 38 N CB -0.154 38.356 38.487 0.038 0.000 1.478 38 N HN 0.073 nan 8.380 nan 0.000 0.548 39 S N 0.352 116.063 115.700 0.018 0.000 2.522 39 S HA 0.045 4.514 4.470 -0.000 0.000 0.227 39 S C 1.628 176.234 174.600 0.011 0.000 0.986 39 S CA 0.304 58.504 58.200 -0.000 0.000 0.929 39 S CB 0.222 63.411 63.200 -0.019 0.000 0.769 39 S HN 0.399 nan 8.310 nan 0.000 0.529 40 K N 1.445 121.858 120.400 0.022 0.000 2.362 40 K HA 0.082 4.402 4.320 -0.000 0.000 0.200 40 K C 0.496 177.112 176.600 0.026 0.000 1.046 40 K CA 0.319 56.620 56.287 0.024 0.000 0.952 40 K CB -0.141 32.375 32.500 0.026 0.000 0.753 40 K HN 0.294 nan 8.250 nan 0.000 0.466 41 R N 1.820 122.336 120.500 0.027 0.000 2.523 41 R HA -0.049 4.291 4.340 -0.000 0.000 0.281 41 R C 0.475 176.803 176.300 0.046 0.000 0.969 41 R CA 0.352 56.474 56.100 0.036 0.000 1.093 41 R CB 0.039 30.361 30.300 0.037 0.000 0.917 41 R HN 0.131 nan 8.270 nan 0.000 0.408 42 R N 2.281 122.817 120.500 0.059 0.000 2.451 42 R HA 0.138 4.478 4.340 -0.000 0.000 0.307 42 R C -1.068 175.295 176.300 0.105 0.000 0.965 42 R CA -0.723 55.420 56.100 0.073 0.000 0.865 42 R CB 0.930 31.265 30.300 0.059 0.000 1.174 42 R HN 0.640 nan 8.270 nan 0.000 0.455 43 H N 4.624 123.701 119.070 0.013 0.000 2.610 43 H HA 0.071 4.627 4.556 -0.000 0.000 0.336 43 H C 0.965 176.302 175.328 0.014 0.000 1.087 43 H CA -0.004 56.039 56.048 -0.008 0.000 1.405 43 H CB 0.657 30.351 29.762 -0.114 0.000 1.460 43 H HN 0.719 nan 8.280 nan 0.000 0.538 44 W N 4.998 126.021 121.300 -0.462 0.000 2.378 44 W HA -0.126 4.534 4.660 -0.000 0.000 0.313 44 W C 1.582 178.035 176.519 -0.110 0.000 1.197 44 W CA 0.999 58.196 57.345 -0.247 0.000 1.304 44 W CB -0.651 28.656 29.460 -0.256 0.000 1.148 44 W HN 0.594 nan 8.180 nan 0.000 0.494 45 R N 0.887 120.738 120.500 -1.081 0.000 2.066 45 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 45 R C 2.733 178.920 176.300 -0.189 0.000 1.131 45 R CA 1.620 57.264 56.100 -0.760 0.000 0.955 45 R CB -0.315 29.322 30.300 -1.106 0.000 0.851 45 R HN 0.048 nan 8.270 nan 0.000 0.432 46 R N 0.024 120.554 120.500 0.051 0.000 2.066 46 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 46 R C 1.133 177.427 176.300 -0.010 0.000 1.131 46 R CA 1.633 57.713 56.100 -0.034 0.000 0.955 46 R CB -0.330 29.912 30.300 -0.098 0.000 0.851 46 R HN 0.384 nan 8.270 nan 0.000 0.432 47 T N -0.914 113.659 114.554 0.032 0.000 2.884 47 T HA 0.449 4.799 4.350 -0.000 0.000 0.277 47 T C -0.333 174.389 174.700 0.038 0.000 0.976 47 T CA -0.883 61.235 62.100 0.030 0.000 0.956 47 T CB 1.972 70.867 68.868 0.045 0.000 1.113 47 T HN -0.168 nan 8.240 nan 0.000 0.554 48 K N -0.032 120.391 120.400 0.038 0.000 2.318 48 K HA 0.642 4.962 4.320 -0.000 0.000 0.249 48 K C -1.315 175.319 176.600 0.057 0.000 0.942 48 K CA -1.006 55.308 56.287 0.045 0.000 0.808 48 K CB 0.964 33.480 32.500 0.026 0.000 1.189 48 K HN 0.499 nan 8.250 nan 0.000 0.428 49 L N 1.478 122.744 121.223 0.072 0.000 2.439 49 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 49 L C 0.948 177.859 176.870 0.068 0.000 1.153 49 L CA 0.366 55.267 54.840 0.101 0.000 0.808 49 L CB 1.246 43.392 42.059 0.144 0.000 1.126 49 L HN 0.826 nan 8.230 nan 0.000 0.460 50 G N 0.000 108.849 108.800 0.082 0.000 5.446 50 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 50 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 50 G CA 0.000 45.107 45.100 0.011 0.000 0.502 50 G HN 0.000 nan 8.290 nan 0.000 0.925