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 2wrl_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.931 122.336 120.400 0.008 0.000 2.402 2 K HA 0.168 4.488 4.320 -0.000 0.000 0.279 2 K C -0.505 176.107 176.600 0.019 0.000 1.082 2 K CA 0.111 56.403 56.287 0.008 0.000 1.080 2 K CB 0.298 32.797 32.500 -0.001 0.000 0.899 2 K HN 0.335 nan 8.250 nan 0.000 0.469 3 R N 1.036 121.556 120.500 0.032 0.000 2.543 3 R HA 0.030 4.370 4.340 -0.000 0.000 0.268 3 R C 1.643 177.983 176.300 0.066 0.000 1.067 3 R CA -0.218 55.913 56.100 0.051 0.000 1.142 3 R CB 0.595 30.935 30.300 0.067 0.000 1.110 3 R HN 0.736 nan 8.270 nan 0.000 0.549 4 T N 0.621 115.228 114.554 0.087 0.000 2.594 4 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 4 T C 0.404 175.203 174.700 0.165 0.000 1.070 4 T CA 1.137 63.306 62.100 0.114 0.000 1.166 4 T CB -0.111 68.833 68.868 0.126 0.000 0.862 4 T HN 0.580 nan 8.240 nan 0.000 0.436 5 W N 3.033 124.340 121.300 0.011 0.000 2.507 5 W HA 0.339 4.999 4.660 0.000 0.000 0.334 5 W C -0.959 175.568 176.519 0.014 0.000 1.165 5 W CA -0.819 56.534 57.345 0.014 0.000 1.460 5 W CB 0.209 29.677 29.460 0.012 0.000 1.404 5 W HN 0.332 nan 8.180 nan 0.000 0.435 6 Q N 8.123 127.575 119.800 -0.581 0.000 2.508 6 Q HA 0.226 4.566 4.340 -0.000 0.000 0.247 6 Q C -1.821 173.631 176.000 -0.914 0.000 1.047 6 Q CA -1.714 53.759 55.803 -0.551 0.000 0.783 6 Q CB 1.003 29.571 28.738 -0.283 0.000 1.172 6 Q HN 0.387 nan 8.270 nan 0.000 0.515 7 P HA -0.032 nan 4.420 nan 0.000 0.266 7 P C -0.530 176.527 177.300 -0.405 0.000 1.193 7 P CA 0.207 62.763 63.100 -0.906 0.000 0.770 7 P CB 0.904 32.458 31.700 -0.243 0.000 0.836 8 N N 0.970 119.517 118.700 -0.254 0.000 2.718 8 N HA 0.105 4.845 4.740 -0.000 0.000 0.260 8 N C 0.837 176.339 175.510 -0.012 0.000 1.089 8 N CA -0.643 52.340 53.050 -0.111 0.000 1.021 8 N CB 1.183 39.593 38.487 -0.129 0.000 1.618 8 N HN 0.121 nan 8.380 nan 0.000 0.554 9 R N 1.461 121.972 120.500 0.018 0.000 2.062 9 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 9 R C 2.146 178.472 176.300 0.044 0.000 1.136 9 R CA 1.170 57.301 56.100 0.052 0.000 0.948 9 R CB -0.159 30.168 30.300 0.045 0.000 0.845 9 R HN 0.544 nan 8.270 nan 0.000 0.430 10 R N 1.364 121.875 120.500 0.019 0.000 2.091 10 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 10 R C 2.066 178.374 176.300 0.013 0.000 1.136 10 R CA 1.943 58.052 56.100 0.015 0.000 0.959 10 R CB -0.062 30.238 30.300 0.001 0.000 0.856 10 R HN -0.069 nan 8.270 nan 0.000 0.437 11 K N 0.879 121.280 120.400 0.002 0.000 1.973 11 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 11 K C 2.133 178.748 176.600 0.026 0.000 1.047 11 K CA 2.002 58.285 56.287 -0.007 0.000 0.937 11 K CB -0.445 32.035 32.500 -0.033 0.000 0.721 11 K HN 0.102 nan 8.250 nan 0.000 0.440 12 R N -0.392 120.162 120.500 0.090 0.000 2.134 12 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 12 R C 2.100 178.495 176.300 0.159 0.000 1.143 12 R CA 2.005 58.224 56.100 0.198 0.000 0.957 12 R CB -0.566 29.882 30.300 0.247 0.000 0.867 12 R HN 0.386 nan 8.270 nan 0.000 0.441 13 A N 0.481 123.365 122.820 0.106 0.000 1.872 13 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 13 A C 1.886 179.505 177.584 0.059 0.000 1.187 13 A CA 1.236 53.329 52.037 0.094 0.000 0.614 13 A CB -0.247 18.800 19.000 0.078 0.000 0.826 13 A HN 0.255 nan 8.150 nan 0.000 0.442 14 K N -0.693 119.723 120.400 0.027 0.000 2.362 14 K HA -0.065 4.255 4.320 -0.000 0.000 0.200 14 K C 1.670 178.248 176.600 -0.036 0.000 1.046 14 K CA 1.532 57.820 56.287 0.002 0.000 0.952 14 K CB -0.131 32.365 32.500 -0.007 0.000 0.753 14 K HN 0.505 nan 8.250 nan 0.000 0.466 15 T N -0.540 113.965 114.554 -0.081 0.000 2.898 15 T HA 0.018 4.368 4.350 -0.000 0.000 0.241 15 T C 1.394 175.927 174.700 -0.279 0.000 1.024 15 T CA 0.622 62.580 62.100 -0.237 0.000 1.174 15 T CB 0.004 68.620 68.868 -0.419 0.000 0.873 15 T HN 0.247 nan 8.240 nan 0.000 0.422 16 H N 0.473 119.575 119.070 0.053 0.000 2.648 16 H HA 0.355 4.911 4.556 0.000 0.000 0.265 16 H C 1.555 176.913 175.328 0.049 0.000 0.961 16 H CA -0.066 56.009 56.048 0.045 0.000 1.185 16 H CB -0.448 29.348 29.762 0.055 0.000 1.449 16 H HN 0.343 nan 8.280 nan 0.000 0.523 17 G N 0.814 109.708 108.800 0.157 0.000 3.168 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.238 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.238 17 G C 0.831 175.824 174.900 0.155 0.000 1.256 17 G CA 0.030 45.222 45.100 0.155 0.000 0.872 17 G HN 0.249 nan 8.290 nan 0.000 0.609 18 F N 0.866 120.847 119.950 0.052 0.000 1.997 18 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 18 F C 3.025 178.845 175.800 0.033 0.000 1.160 18 F CA 2.318 60.342 58.000 0.041 0.000 1.176 18 F CB -0.198 38.821 39.000 0.033 0.000 0.964 18 F HN 0.455 nan 8.300 nan 0.000 0.484 19 R N 0.339 121.021 120.500 0.304 0.000 2.154 19 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 19 R C 2.330 178.641 176.300 0.019 0.000 1.155 19 R CA 1.188 57.382 56.100 0.158 0.000 0.979 19 R CB -0.971 29.432 30.300 0.171 0.000 0.869 19 R HN 0.475 nan 8.270 nan 0.000 0.452 20 A N 1.464 124.298 122.820 0.022 0.000 1.851 20 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 20 A C 2.019 179.574 177.584 -0.049 0.000 1.195 20 A CA 1.304 53.337 52.037 -0.006 0.000 0.622 20 A CB -0.312 18.693 19.000 0.008 0.000 0.831 20 A HN 0.122 nan 8.150 nan 0.000 0.444 21 R N -0.953 119.493 120.500 -0.090 0.000 2.096 21 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 21 R C 1.803 178.002 176.300 -0.168 0.000 1.127 21 R CA 1.123 57.147 56.100 -0.127 0.000 0.968 21 R CB -0.754 29.440 30.300 -0.176 0.000 0.861 21 R HN 0.454 nan 8.270 nan 0.000 0.440 22 M N 0.443 119.899 119.600 -0.241 0.000 2.629 22 M HA -0.066 4.414 4.480 -0.000 0.000 0.257 22 M C 1.703 177.951 176.300 -0.086 0.000 1.071 22 M CA 1.178 56.358 55.300 -0.200 0.000 1.077 22 M CB -0.517 31.959 32.600 -0.205 0.000 1.423 22 M HN 0.110 nan 8.290 nan 0.000 0.508 23 R N -1.151 119.313 120.500 -0.061 0.000 2.103 23 R HA 0.050 4.390 4.340 -0.000 0.000 0.212 23 R C 1.037 177.319 176.300 -0.030 0.000 1.107 23 R CA 0.518 56.599 56.100 -0.031 0.000 1.025 23 R CB -0.221 30.068 30.300 -0.019 0.000 0.929 23 R HN 0.210 nan 8.270 nan 0.000 0.456 24 T N 3.271 117.804 114.554 -0.034 0.000 2.851 24 T HA 0.111 4.461 4.350 -0.000 0.000 0.298 24 T C -1.831 172.852 174.700 -0.028 0.000 0.977 24 T CA -1.941 60.143 62.100 -0.026 0.000 1.126 24 T CB 1.220 70.074 68.868 -0.022 0.000 0.916 24 T HN 0.027 nan 8.240 nan 0.000 0.529 25 P HA 0.087 nan 4.420 nan 0.000 0.242 25 P C 0.918 178.208 177.300 -0.018 0.000 1.198 25 P CA 0.510 63.599 63.100 -0.018 0.000 0.756 25 P CB -0.141 31.551 31.700 -0.012 0.000 0.911 26 G N -0.194 108.595 108.800 -0.019 0.000 2.834 26 G HA2 0.093 4.053 3.960 -0.000 0.000 0.198 26 G HA3 0.093 4.053 3.960 -0.000 0.000 0.198 26 G C 1.669 176.556 174.900 -0.022 0.000 1.070 26 G CA 0.513 45.603 45.100 -0.016 0.000 0.771 26 G HN 0.277 nan 8.290 nan 0.000 0.601 27 G N 0.682 109.465 108.800 -0.029 0.000 2.462 27 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 27 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 27 G C 1.790 176.649 174.900 -0.069 0.000 1.121 27 G CA 0.740 45.814 45.100 -0.042 0.000 0.758 27 G HN 0.368 nan 8.290 nan 0.000 0.559 28 R N -0.000 120.460 120.500 -0.066 0.000 2.092 28 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 28 R C 2.531 178.800 176.300 -0.051 0.000 1.119 28 R CA 1.137 57.192 56.100 -0.075 0.000 0.970 28 R CB -0.142 30.125 30.300 -0.055 0.000 0.864 28 R HN 0.259 nan 8.270 nan 0.000 0.440 29 K N 0.102 120.482 120.400 -0.033 0.000 2.217 29 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 29 K C 1.945 178.533 176.600 -0.019 0.000 1.051 29 K CA 0.813 57.087 56.287 -0.021 0.000 0.952 29 K CB 0.136 32.628 32.500 -0.013 0.000 0.736 29 K HN 0.011 nan 8.250 nan 0.000 0.453 30 V N 1.986 121.886 119.914 -0.024 0.000 2.332 30 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 30 V C 2.195 178.279 176.094 -0.017 0.000 1.055 30 V CA 1.657 63.947 62.300 -0.017 0.000 1.038 30 V CB -0.453 31.360 31.823 -0.015 0.000 0.651 30 V HN 0.276 nan 8.190 nan 0.000 0.450 31 L N -0.263 120.938 121.223 -0.036 0.000 2.027 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 31 L C 2.590 179.458 176.870 -0.004 0.000 1.074 31 L CA 1.920 56.743 54.840 -0.029 0.000 0.745 31 L CB -0.653 41.359 42.059 -0.078 0.000 0.898 31 L HN 0.274 nan 8.230 nan 0.000 0.433 32 K N 0.254 120.648 120.400 -0.009 0.000 2.211 32 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 32 K C 2.247 178.852 176.600 0.008 0.000 1.047 32 K CA 1.225 57.513 56.287 0.002 0.000 0.935 32 K CB 0.094 32.593 32.500 -0.002 0.000 0.728 32 K HN 0.232 nan 8.250 nan 0.000 0.452 33 R N -0.305 120.198 120.500 0.005 0.000 2.100 33 R HA 0.044 4.384 4.340 -0.000 0.000 0.220 33 R C 2.318 178.627 176.300 0.014 0.000 1.091 33 R CA 0.766 56.870 56.100 0.007 0.000 0.986 33 R CB 0.032 30.333 30.300 0.002 0.000 0.888 33 R HN 0.144 nan 8.270 nan 0.000 0.444 34 R N 0.128 120.639 120.500 0.018 0.000 2.115 34 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 34 R C 2.226 178.554 176.300 0.046 0.000 1.100 34 R CA 0.966 57.084 56.100 0.030 0.000 0.980 34 R CB -0.022 30.298 30.300 0.033 0.000 0.875 34 R HN 0.156 nan 8.270 nan 0.000 0.445 35 R N 0.522 121.048 120.500 0.043 0.000 2.061 35 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 35 R C 2.416 178.743 176.300 0.045 0.000 1.140 35 R CA 1.528 57.658 56.100 0.050 0.000 0.940 35 R CB -0.386 29.939 30.300 0.042 0.000 0.839 35 R HN 0.243 nan 8.270 nan 0.000 0.429 36 Q N 1.417 121.237 119.800 0.033 0.000 2.077 36 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 36 Q C 1.953 177.973 176.000 0.033 0.000 0.989 36 Q CA 1.875 57.695 55.803 0.029 0.000 0.853 36 Q CB -0.042 28.708 28.738 0.020 0.000 0.907 36 Q HN 0.152 nan 8.270 nan 0.000 0.418 37 K N -0.521 119.898 120.400 0.032 0.000 2.442 37 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 37 K C 0.183 176.815 176.600 0.053 0.000 1.042 37 K CA 0.735 57.041 56.287 0.031 0.000 0.958 37 K CB -0.263 32.249 32.500 0.020 0.000 0.766 37 K HN 0.463 nan 8.250 nan 0.000 0.474 38 G N 2.252 111.095 108.800 0.070 0.000 2.422 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.290 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.290 38 G C -0.698 174.303 174.900 0.169 0.000 1.059 38 G CA -0.105 45.063 45.100 0.114 0.000 1.242 38 G HN 0.189 nan 8.290 nan 0.000 0.520 39 R N -0.644 119.949 120.500 0.155 0.000 2.486 39 R HA 0.397 4.737 4.340 -0.000 0.000 0.286 39 R C 0.832 177.327 176.300 0.326 0.000 0.999 39 R CA -0.814 55.391 56.100 0.175 0.000 0.993 39 R CB 0.672 31.027 30.300 0.092 0.000 1.084 39 R HN 0.385 nan 8.270 nan 0.000 0.487 40 W N 1.447 122.750 121.300 0.004 0.000 2.584 40 W HA 0.012 4.672 4.660 -0.000 0.000 0.264 40 W C 0.274 176.800 176.519 0.012 0.000 1.264 40 W CA 0.292 57.641 57.345 0.006 0.000 1.306 40 W CB -0.043 29.418 29.460 0.001 0.000 1.110 40 W HN 0.254 nan 8.180 nan 0.000 0.606 41 R N -0.626 120.012 120.500 0.229 0.000 2.750 41 R HA 0.444 4.784 4.340 -0.000 0.000 0.281 41 R C 0.512 176.881 176.300 0.114 0.000 0.972 41 R CA -0.498 55.688 56.100 0.143 0.000 0.912 41 R CB 1.296 31.661 30.300 0.109 0.000 1.187 41 R HN -0.143 nan 8.270 nan 0.000 0.464 42 L N -0.429 120.863 121.223 0.114 0.000 2.445 42 L HA 0.310 4.650 4.340 -0.000 0.000 0.207 42 L C -0.020 176.903 176.870 0.089 0.000 1.053 42 L CA 0.615 55.517 54.840 0.103 0.000 0.841 42 L CB 0.614 42.755 42.059 0.136 0.000 1.074 42 L HN 0.567 nan 8.230 nan 0.000 0.479 43 T N 0.601 115.226 114.554 0.118 0.000 2.848 43 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 43 T C -2.428 172.328 174.700 0.092 0.000 0.995 43 T CA -1.123 61.043 62.100 0.110 0.000 0.970 43 T CB 1.866 70.836 68.868 0.170 0.000 0.976 43 T HN -0.184 nan 8.240 nan 0.000 0.441 44 P HA 0.131 nan 4.420 nan 0.000 0.259 44 P C -0.599 176.746 177.300 0.074 0.000 1.155 44 P CA 0.057 63.183 63.100 0.043 0.000 0.759 44 P CB 0.160 31.873 31.700 0.021 0.000 0.753 45 A N 3.141 125.998 122.820 0.062 0.000 2.407 45 A HA 0.523 4.843 4.320 -0.000 0.000 0.248 45 A C -0.003 177.623 177.584 0.070 0.000 1.082 45 A CA 0.048 52.124 52.037 0.065 0.000 0.785 45 A CB 0.393 19.426 19.000 0.055 0.000 1.020 45 A HN 0.399 nan 8.150 nan 0.000 0.489 46 V N 1.680 121.635 119.914 0.067 0.000 3.232 46 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 46 V C -0.542 175.583 176.094 0.052 0.000 1.311 46 V CA -0.821 61.520 62.300 0.069 0.000 1.061 46 V CB 2.411 34.285 31.823 0.084 0.000 1.085 46 V HN 1.281 nan 8.190 nan 0.000 0.447 47 R N 1.030 121.559 120.500 0.048 0.000 2.728 47 R HA 0.666 5.006 4.340 -0.000 0.000 0.274 47 R C -1.866 174.454 176.300 0.033 0.000 1.032 47 R CA -1.128 54.994 56.100 0.035 0.000 0.866 47 R CB 2.114 32.432 30.300 0.030 0.000 1.263 47 R HN 0.678 nan 8.270 nan 0.000 0.475 48 K N -0.686 119.729 120.400 0.025 0.000 2.213 48 K HA 0.942 5.262 4.320 -0.000 0.000 0.254 48 K C -0.620 175.990 176.600 0.016 0.000 1.062 48 K CA -0.764 55.536 56.287 0.021 0.000 0.884 48 K CB 1.575 34.086 32.500 0.020 0.000 1.437 48 K HN 0.997 nan 8.250 nan 0.000 0.464 49 R N 0.000 120.508 120.500 0.014 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535