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 2knz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMPEVR FQQQLEQLNS MGFINREANL QALIATGGDI NAAIERLLGS DATA SEQUENCE QLS 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 P HA 0.046 4.459 4.420 -0.012 0.000 0.262 2 P C -0.824 176.466 177.300 -0.016 0.000 1.199 2 P CA -0.168 62.925 63.100 -0.012 0.000 0.763 2 P CB 0.545 32.240 31.700 -0.009 0.000 0.790 3 L N 3.814 125.024 121.223 -0.021 0.000 2.325 3 L HA -0.009 4.316 4.340 -0.025 0.000 0.284 3 L C 0.721 177.568 176.870 -0.039 0.000 1.089 3 L CA -0.251 54.572 54.840 -0.028 0.000 0.836 3 L CB -0.335 41.706 42.059 -0.031 0.000 1.184 3 L HN 0.321 8.539 8.230 -0.020 0.000 0.444 4 G N 2.637 111.414 108.800 -0.038 0.000 2.744 4 G HA2 -0.046 3.881 3.960 -0.055 0.000 0.211 4 G HA3 -0.046 3.891 3.960 -0.039 0.000 0.211 4 G C 0.922 175.775 174.900 -0.079 0.000 1.143 4 G CA 0.388 45.457 45.100 -0.051 0.000 0.788 4 G HN 0.488 8.760 8.290 -0.030 0.000 0.534 5 S N 2.809 118.468 115.700 -0.068 0.000 2.994 5 S HA 0.115 4.527 4.470 -0.096 0.000 0.247 5 S C -1.291 173.252 174.600 -0.095 0.000 1.323 5 S CA 1.006 59.158 58.200 -0.080 0.000 1.246 5 S CB -1.519 61.648 63.200 -0.054 0.000 0.994 5 S HN 0.297 8.516 8.310 -0.052 0.060 0.484 6 M N 0.172 119.697 119.600 -0.125 0.000 3.093 6 M HA 0.348 4.755 4.480 -0.122 0.000 0.336 6 M C -2.218 173.956 176.300 -0.210 0.000 1.637 6 M CA -2.017 53.205 55.300 -0.131 0.000 0.543 6 M CB 0.533 33.083 32.600 -0.083 0.000 1.571 6 M HN -0.499 7.576 8.290 -0.134 0.136 0.431 7 P HA -0.190 3.801 4.420 -0.716 0.000 0.217 7 P C 1.020 177.935 177.300 -0.642 0.000 1.148 7 P CA 2.389 65.040 63.100 -0.749 0.000 0.828 7 P CB 0.130 31.197 31.700 -1.055 0.000 0.783 8 E N -2.925 117.100 120.200 -0.293 0.000 2.338 8 E HA -0.178 4.260 4.350 0.062 -0.050 0.197 8 E C 2.506 179.100 176.600 -0.010 0.000 1.007 8 E CA 2.532 58.897 56.400 -0.058 0.000 0.849 8 E CB -0.593 29.101 29.700 -0.009 0.000 0.774 8 E HN 0.476 8.661 8.360 -0.248 0.026 0.506 9 V N -0.701 119.179 119.914 -0.056 0.000 2.759 9 V HA -0.274 3.965 4.120 -0.001 -0.119 0.256 9 V C 1.327 177.433 176.094 0.021 0.000 1.080 9 V CA 3.284 65.574 62.300 -0.017 0.000 1.101 9 V CB -0.615 31.188 31.823 -0.034 0.000 0.698 9 V HN 0.258 8.233 8.190 -0.111 0.148 0.477 10 R N -1.960 118.563 120.500 0.039 0.000 2.121 10 R HA 0.063 4.463 4.340 0.100 0.000 0.206 10 R C 2.126 178.594 176.300 0.281 0.000 1.094 10 R CA 0.785 56.971 56.100 0.144 0.000 1.055 10 R CB 0.368 30.774 30.300 0.177 0.000 0.964 10 R HN -0.376 7.736 8.270 -0.042 0.133 0.473 11 F N 0.410 120.357 119.950 -0.004 0.000 2.051 11 F HA -0.261 4.261 4.527 -0.009 0.000 0.296 11 F C 1.937 177.736 175.800 -0.001 0.000 1.122 11 F CA 1.850 59.847 58.000 -0.005 0.000 1.201 11 F CB -1.132 37.864 39.000 -0.006 0.000 0.978 11 F HN 0.864 9.213 8.300 0.284 0.121 0.472 12 Q N -1.913 118.014 119.800 0.212 0.000 2.170 12 Q HA -0.457 3.953 4.340 0.116 0.000 0.203 12 Q C 2.104 178.153 176.000 0.082 0.000 0.976 12 Q CA 3.789 59.663 55.803 0.118 0.000 0.858 12 Q CB -0.147 28.639 28.738 0.080 0.000 0.907 12 Q HN -0.160 8.083 8.270 0.200 0.146 0.433 13 Q N -2.194 117.654 119.800 0.081 0.000 2.083 13 Q HA -0.193 4.378 4.340 0.047 -0.202 0.198 13 Q C 3.172 179.202 176.000 0.051 0.000 0.969 13 Q CA 2.306 58.143 55.803 0.057 0.000 0.838 13 Q CB -0.960 27.808 28.738 0.051 0.000 0.900 13 Q HN -0.326 7.981 8.270 0.100 0.023 0.436 14 Q N 0.340 120.174 119.800 0.057 0.000 2.291 14 Q HA -0.220 4.134 4.340 0.023 0.000 0.206 14 Q C 2.721 178.732 176.000 0.019 0.000 0.976 14 Q CA 2.818 58.637 55.803 0.027 0.000 0.875 14 Q CB -0.573 28.167 28.738 0.003 0.000 0.927 14 Q HN -0.367 7.953 8.270 0.082 0.000 0.450 15 L N -1.074 120.171 121.223 0.036 0.000 2.109 15 L HA -0.334 4.016 4.340 0.017 0.000 0.207 15 L C 2.188 179.087 176.870 0.048 0.000 1.086 15 L CA 2.949 57.811 54.840 0.036 0.000 0.760 15 L CB -0.633 41.457 42.059 0.052 0.000 0.910 15 L HN 0.431 8.525 8.230 0.059 0.171 0.437 16 E N -1.532 118.696 120.200 0.046 0.000 2.150 16 E HA -0.445 3.931 4.350 0.043 0.000 0.193 16 E C 2.085 178.711 176.600 0.044 0.000 0.985 16 E CA 3.249 59.674 56.400 0.042 0.000 0.814 16 E CB -0.557 29.164 29.700 0.035 0.000 0.752 16 E HN -0.038 8.260 8.360 0.047 0.089 0.466 17 Q N 0.935 120.760 119.800 0.042 0.000 2.046 17 Q HA -0.236 4.128 4.340 0.039 0.000 0.200 17 Q C 2.886 178.926 176.000 0.067 0.000 0.975 17 Q CA 2.894 58.722 55.803 0.043 0.000 0.836 17 Q CB -0.026 28.730 28.738 0.031 0.000 0.896 17 Q HN -0.546 7.638 8.270 0.038 0.108 0.428 18 L N -0.923 120.347 121.223 0.078 0.000 2.141 18 L HA -0.348 4.115 4.340 0.205 0.000 0.209 18 L C 1.598 178.585 176.870 0.193 0.000 1.094 18 L CA 2.326 57.262 54.840 0.160 0.000 0.763 18 L CB -0.325 41.794 42.059 0.100 0.000 0.908 18 L HN 0.303 8.457 8.230 0.050 0.106 0.437 19 N N -1.697 117.071 118.700 0.114 0.000 2.272 19 N HA -0.283 4.715 4.740 0.090 -0.205 0.185 19 N C 1.352 176.892 175.510 0.050 0.000 1.014 19 N CA 2.747 55.844 53.050 0.079 0.000 0.870 19 N CB 0.105 38.625 38.487 0.055 0.000 0.975 19 N HN 0.252 8.482 8.380 0.089 0.202 0.433 20 S N -1.004 114.728 115.700 0.053 0.000 2.496 20 S HA -0.138 4.342 4.470 0.017 0.000 0.224 20 S C 0.475 175.088 174.600 0.021 0.000 0.996 20 S CA 2.391 60.609 58.200 0.031 0.000 0.927 20 S CB 0.204 63.423 63.200 0.033 0.000 0.774 20 S HN -0.613 7.557 8.310 0.068 0.181 0.524 21 M N -0.583 119.049 119.600 0.054 0.000 2.428 21 M HA 0.122 4.609 4.480 0.012 0.000 0.239 21 M C 0.088 176.286 176.300 -0.170 0.000 1.121 21 M CA -0.501 54.822 55.300 0.038 0.000 1.019 21 M CB 0.264 33.004 32.600 0.234 0.000 1.485 21 M HN -0.330 7.795 8.290 0.100 0.225 0.484 22 G N -0.908 107.795 108.800 -0.161 0.000 2.132 22 G HA2 -0.314 3.547 3.960 -0.164 0.000 0.234 22 G HA3 -0.314 3.423 3.960 -0.372 0.000 0.234 22 G C -0.613 174.039 174.900 -0.414 0.000 0.989 22 G CA 0.110 45.036 45.100 -0.289 0.000 0.676 22 G HN -0.555 7.630 8.290 -0.051 0.075 0.522 23 F N 1.436 121.381 119.950 -0.008 0.000 2.308 23 F HA 0.265 4.787 4.527 -0.009 0.000 0.370 23 F C -1.069 174.727 175.800 -0.007 0.000 1.100 23 F CA -0.892 57.102 58.000 -0.010 0.000 1.108 23 F CB 0.060 39.050 39.000 -0.015 0.000 1.293 23 F HN 0.008 8.299 8.300 0.056 0.043 0.478 24 I N -2.525 118.129 120.570 0.140 0.000 4.240 24 I HA 0.254 4.476 4.170 0.086 0.000 0.331 24 I C -0.371 175.793 176.117 0.077 0.000 1.381 24 I CA -1.018 60.332 61.300 0.084 0.000 1.136 24 I CB -0.469 37.554 38.000 0.039 0.000 1.137 24 I HN 0.082 8.365 8.210 0.122 0.000 0.411 25 N N 3.236 121.998 118.700 0.104 0.000 2.671 25 N HA -0.128 4.645 4.740 0.056 0.000 0.274 25 N C 0.354 175.899 175.510 0.057 0.000 1.188 25 N CA -0.837 52.258 53.050 0.075 0.000 1.065 25 N CB -0.431 38.106 38.487 0.084 0.000 1.415 25 N HN -0.092 8.382 8.380 0.156 0.000 0.511 26 R N 3.935 124.464 120.500 0.048 0.000 2.134 26 R HA -0.488 3.877 4.340 0.042 0.000 0.248 26 R C 1.598 177.915 176.300 0.028 0.000 1.143 26 R CA 3.239 59.364 56.100 0.040 0.000 0.957 26 R CB -0.506 29.820 30.300 0.043 0.000 0.867 26 R HN -0.140 8.133 8.270 0.048 0.025 0.441 27 E N -1.202 119.014 120.200 0.028 0.000 2.048 27 E HA -0.371 3.995 4.350 0.027 0.000 0.202 27 E C 1.929 178.527 176.600 -0.003 0.000 1.021 27 E CA 3.097 59.509 56.400 0.019 0.000 0.825 27 E CB -0.795 28.917 29.700 0.020 0.000 0.756 27 E HN 0.443 8.829 8.360 0.031 -0.007 0.454 28 A N -1.219 121.598 122.820 -0.005 0.000 1.877 28 A HA -0.292 4.004 4.320 -0.041 0.000 0.216 28 A C 2.260 179.789 177.584 -0.091 0.000 1.186 28 A CA 2.928 54.943 52.037 -0.037 0.000 0.620 28 A CB -0.757 18.236 19.000 -0.011 0.000 0.822 28 A HN -0.398 7.686 8.150 0.014 0.074 0.443 29 N N -0.294 118.361 118.700 -0.076 0.000 2.011 29 N HA -0.320 4.303 4.740 -0.195 0.000 0.199 29 N C 2.559 177.965 175.510 -0.173 0.000 1.047 29 N CA 3.204 56.181 53.050 -0.122 0.000 0.863 29 N CB -0.423 38.039 38.487 -0.041 0.000 1.056 29 N HN 0.078 8.339 8.380 -0.022 0.106 0.427 30 L N -4.165 116.985 121.223 -0.122 0.000 2.313 30 L HA -0.109 3.979 4.340 -0.421 0.000 0.214 30 L C 1.974 178.697 176.870 -0.245 0.000 1.119 30 L CA 3.034 57.750 54.840 -0.207 0.000 0.809 30 L CB -1.430 40.676 42.059 0.079 0.000 0.933 30 L HN 0.296 8.496 8.230 -0.050 0.000 0.449 31 Q N -0.659 119.069 119.800 -0.119 0.000 2.170 31 Q HA -0.331 3.983 4.340 -0.042 0.000 0.203 31 Q C 2.720 178.629 176.000 -0.151 0.000 0.976 31 Q CA 2.842 58.592 55.803 -0.089 0.000 0.858 31 Q CB -0.886 27.823 28.738 -0.048 0.000 0.907 31 Q HN 0.148 8.351 8.270 -0.082 0.018 0.433 32 A N 0.003 122.704 122.820 -0.198 0.000 1.929 32 A HA -0.205 4.018 4.320 -0.162 0.000 0.216 32 A C 2.128 179.544 177.584 -0.280 0.000 1.176 32 A CA 2.941 54.851 52.037 -0.212 0.000 0.628 32 A CB -0.628 18.234 19.000 -0.230 0.000 0.816 32 A HN 0.002 7.911 8.150 -0.196 0.124 0.444 33 L N -1.155 119.795 121.223 -0.456 0.000 2.291 33 L HA -0.048 4.014 4.340 -0.463 0.000 0.214 33 L C 2.493 178.906 176.870 -0.761 0.000 1.120 33 L CA 3.006 57.409 54.840 -0.728 0.000 0.799 33 L CB 0.154 41.482 42.059 -1.218 0.000 0.925 33 L HN -0.393 7.467 8.230 -0.448 0.101 0.446 34 I N -0.060 120.228 120.570 -0.470 0.000 2.202 34 I HA -0.497 3.861 4.170 0.313 0.000 0.242 34 I C 0.998 177.118 176.117 0.005 0.000 1.091 34 I CA 3.748 65.041 61.300 -0.010 0.000 1.368 34 I CB -0.287 37.769 38.000 0.094 0.000 1.058 34 I HN 0.083 7.795 8.210 -0.428 0.241 0.410 35 A N -3.195 119.590 122.820 -0.058 0.000 2.167 35 A HA -0.052 4.265 4.320 -0.005 0.000 0.214 35 A C 1.050 178.609 177.584 -0.042 0.000 1.151 35 A CA 2.320 54.336 52.037 -0.035 0.000 0.735 35 A CB 0.129 19.102 19.000 -0.044 0.000 0.802 35 A HN -0.328 7.762 8.150 -0.100 0.000 0.467 36 T N -5.601 108.906 114.554 -0.079 0.000 3.014 36 T HA 0.033 4.358 4.350 -0.043 0.000 0.250 36 T C 1.129 175.815 174.700 -0.025 0.000 1.060 36 T CA -0.677 61.385 62.100 -0.064 0.000 1.040 36 T CB 0.821 69.627 68.868 -0.102 0.000 0.971 36 T HN -0.507 7.505 8.240 -0.132 0.150 0.497 37 G N 2.454 111.258 108.800 0.006 0.000 2.246 37 G HA2 -0.303 3.842 3.960 0.275 0.000 0.273 37 G HA3 -0.303 3.718 3.960 0.102 0.000 0.273 37 G C -0.128 174.857 174.900 0.142 0.000 1.055 37 G CA 0.213 45.392 45.100 0.131 0.000 0.851 37 G HN 0.029 8.096 8.290 -0.042 0.198 0.500 38 G N -2.850 105.984 108.800 0.057 0.000 2.148 38 G HA2 -0.335 3.661 3.960 0.061 0.000 0.203 38 G HA3 -0.335 3.707 3.960 0.137 0.000 0.203 38 G C -1.003 173.897 174.900 0.001 0.000 0.993 38 G CA -0.500 44.643 45.100 0.071 0.000 0.661 38 G HN -0.441 7.771 8.290 -0.095 0.021 0.518 39 D N 1.081 121.458 120.400 -0.038 0.000 2.494 39 D HA 0.214 4.841 4.640 -0.021 0.000 0.217 39 D C -0.152 176.106 176.300 -0.070 0.000 1.153 39 D CA -1.572 52.404 54.000 -0.040 0.000 0.954 39 D CB -0.508 40.271 40.800 -0.035 0.000 1.034 39 D HN -0.716 7.482 8.370 -0.059 0.136 0.518 40 I N 5.639 126.173 120.570 -0.059 0.000 2.614 40 I HA -0.346 3.755 4.170 -0.115 0.000 0.258 40 I C 0.251 176.325 176.117 -0.072 0.000 1.189 40 I CA 1.743 62.997 61.300 -0.076 0.000 1.462 40 I CB 0.262 38.234 38.000 -0.046 0.000 1.092 40 I HN -0.320 7.868 8.210 -0.036 0.000 0.442 41 N N 0.681 119.351 118.700 -0.049 0.000 2.058 41 N HA -0.319 4.400 4.740 -0.034 0.000 0.191 41 N C 2.000 177.475 175.510 -0.058 0.000 1.037 41 N CA 3.663 56.689 53.050 -0.041 0.000 0.848 41 N CB -0.543 37.928 38.487 -0.025 0.000 1.021 41 N HN -0.488 7.907 8.380 -0.040 -0.038 0.422 42 A N 0.074 122.856 122.820 -0.063 0.000 1.969 42 A HA -0.140 4.144 4.320 -0.061 0.000 0.218 42 A C 1.798 179.317 177.584 -0.108 0.000 1.169 42 A CA 2.577 54.571 52.037 -0.072 0.000 0.635 42 A CB -0.717 18.247 19.000 -0.060 0.000 0.810 42 A HN 0.237 8.735 8.150 -0.056 -0.381 0.445 43 A N -0.407 122.332 122.820 -0.135 0.000 1.873 43 A HA -0.393 3.811 4.320 -0.194 0.000 0.218 43 A C 1.998 179.438 177.584 -0.240 0.000 1.193 43 A CA 3.073 54.994 52.037 -0.192 0.000 0.629 43 A CB -0.615 18.259 19.000 -0.210 0.000 0.826 43 A HN 0.069 7.979 8.150 -0.119 0.168 0.447 44 I N -2.719 117.723 120.570 -0.213 0.000 2.179 44 I HA -0.627 3.257 4.170 -0.477 0.000 0.242 44 I C 2.095 178.098 176.117 -0.190 0.000 1.088 44 I CA 4.272 65.419 61.300 -0.255 0.000 1.357 44 I CB -0.390 37.551 38.000 -0.099 0.000 1.051 44 I HN 0.035 8.152 8.210 -0.155 0.000 0.409 45 E N -1.096 119.038 120.200 -0.111 0.000 2.265 45 E HA -0.344 3.979 4.350 -0.044 0.000 0.196 45 E C 3.026 179.577 176.600 -0.083 0.000 0.996 45 E CA 2.987 59.345 56.400 -0.070 0.000 0.832 45 E CB -0.681 28.991 29.700 -0.048 0.000 0.756 45 E HN -0.224 8.013 8.360 -0.100 0.063 0.491 46 R N -1.168 119.259 120.500 -0.122 0.000 2.127 46 R HA -0.150 4.142 4.340 -0.080 0.000 0.217 46 R C 2.774 178.994 176.300 -0.133 0.000 1.074 46 R CA 2.902 58.933 56.100 -0.115 0.000 0.991 46 R CB 0.184 30.409 30.300 -0.125 0.000 0.895 46 R HN 0.008 8.042 8.270 -0.146 0.149 0.450 47 L N -0.705 120.379 121.223 -0.231 0.000 2.109 47 L HA -0.212 4.022 4.340 -0.178 0.000 0.207 47 L C 1.928 178.761 176.870 -0.062 0.000 1.086 47 L CA 2.981 57.662 54.840 -0.265 0.000 0.760 47 L CB 0.001 41.567 42.059 -0.822 0.000 0.910 47 L HN -0.300 7.657 8.230 -0.290 0.099 0.437 48 L N -4.299 116.903 121.223 -0.034 0.000 2.162 48 L HA -0.068 4.354 4.340 0.137 0.000 0.205 48 L C 1.842 178.727 176.870 0.025 0.000 1.086 48 L CA 1.861 56.739 54.840 0.063 0.000 0.778 48 L CB -0.101 41.999 42.059 0.068 0.000 0.928 48 L HN 0.273 8.439 8.230 -0.107 0.000 0.446 49 G N -3.806 104.989 108.800 -0.009 0.000 2.437 49 G HA2 0.030 3.991 3.960 0.002 0.000 0.212 49 G HA3 0.030 4.060 3.960 -0.017 -0.081 0.212 49 G C 0.248 175.142 174.900 -0.011 0.000 1.174 49 G CA 0.328 45.422 45.100 -0.009 0.000 0.811 49 G HN -0.224 7.930 8.290 -0.033 0.117 0.537 50 S N 2.523 118.208 115.700 -0.024 0.000 3.489 50 S HA 0.170 4.631 4.470 -0.014 0.000 0.227 50 S C -1.191 173.402 174.600 -0.013 0.000 1.360 50 S CA -0.530 57.657 58.200 -0.022 0.000 0.934 50 S CB -1.401 61.778 63.200 -0.034 0.000 1.410 50 S HN -0.293 7.860 8.310 -0.040 0.134 0.483 51 Q N 2.972 122.773 119.800 0.002 0.000 2.607 51 Q HA 0.253 4.599 4.340 0.010 0.000 0.247 51 Q C -1.490 174.516 176.000 0.010 0.000 1.033 51 Q CA -1.161 54.650 55.803 0.013 0.000 0.769 51 Q CB -0.205 28.552 28.738 0.032 0.000 1.169 51 Q HN -0.276 7.957 8.270 0.003 0.039 0.508 52 L N 3.923 125.149 121.223 0.005 0.000 2.328 52 L HA 0.294 4.636 4.340 0.004 0.000 0.280 52 L C -0.260 176.614 176.870 0.006 0.000 1.111 52 L CA -0.234 54.609 54.840 0.004 0.000 0.909 52 L CB -2.110 39.949 42.059 0.000 0.000 1.277 52 L HN 0.383 8.614 8.230 0.003 0.000 0.433 53 S N 0.000 115.705 115.700 0.008 0.000 0.000 53 S HA 0.000 4.474 4.470 0.007 0.000 0.000 53 S CA 0.000 58.205 58.200 0.008 0.000 0.000 53 S CB 0.000 63.207 63.200 0.011 0.000 0.000 53 S HN 0.000 8.315 8.310 0.008 0.000 0.000