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 2wrr_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.133 122.541 120.400 0.013 0.000 2.552 2 K HA 0.207 4.527 4.320 0.000 0.000 0.276 2 K C -0.289 176.330 176.600 0.030 0.000 0.960 2 K CA 0.267 56.564 56.287 0.016 0.000 0.961 2 K CB 0.450 32.956 32.500 0.009 0.000 0.902 2 K HN 0.550 nan 8.250 nan 0.000 0.515 3 R N 0.255 120.782 120.500 0.045 0.000 2.740 3 R HA 0.095 4.435 4.340 0.000 0.000 0.282 3 R C 1.261 177.620 176.300 0.098 0.000 0.969 3 R CA -0.371 55.772 56.100 0.071 0.000 0.918 3 R CB 1.195 31.548 30.300 0.089 0.000 1.175 3 R HN 0.923 nan 8.270 nan 0.000 0.464 4 T N -1.594 113.028 114.554 0.114 0.000 2.751 4 T HA -0.193 4.157 4.350 0.000 0.000 0.268 4 T C 0.626 175.476 174.700 0.250 0.000 1.045 4 T CA 0.936 63.124 62.100 0.147 0.000 1.142 4 T CB -0.029 68.920 68.868 0.135 0.000 0.851 4 T HN 0.612 nan 8.240 nan 0.000 0.474 5 W N 2.339 123.644 121.300 0.009 0.000 2.433 5 W HA 0.352 5.012 4.660 0.000 0.000 0.331 5 W C -0.644 175.882 176.519 0.011 0.000 1.110 5 W CA -1.000 56.351 57.345 0.010 0.000 1.450 5 W CB 0.457 29.921 29.460 0.006 0.000 1.348 5 W HN 0.181 nan 8.180 nan 0.000 0.415 6 Q N 7.239 126.764 119.800 -0.458 0.000 2.851 6 Q HA 0.184 4.524 4.340 0.000 0.000 0.331 6 Q C -1.960 173.568 176.000 -0.788 0.000 0.979 6 Q CA -1.655 53.857 55.803 -0.485 0.000 0.955 6 Q CB 0.541 29.140 28.738 -0.232 0.000 1.298 6 Q HN 0.384 nan 8.270 nan 0.000 0.432 7 P HA -0.151 nan 4.420 nan 0.000 0.261 7 P C -0.422 176.605 177.300 -0.455 0.000 1.158 7 P CA 0.621 63.080 63.100 -1.068 0.000 0.758 7 P CB 0.509 31.811 31.700 -0.665 0.000 0.763 8 N N 2.342 120.867 118.700 -0.293 0.000 2.430 8 N HA 0.121 4.861 4.740 0.000 0.000 0.290 8 N C 1.180 176.666 175.510 -0.039 0.000 1.063 8 N CA -0.848 52.123 53.050 -0.132 0.000 0.883 8 N CB 1.062 39.485 38.487 -0.106 0.000 1.465 8 N HN 0.035 nan 8.380 nan 0.000 0.493 9 R N 2.210 122.698 120.500 -0.019 0.000 2.148 9 R HA -0.199 4.141 4.340 0.000 0.000 0.230 9 R C 1.892 178.212 176.300 0.033 0.000 1.120 9 R CA 1.425 57.536 56.100 0.018 0.000 0.902 9 R CB -1.169 29.138 30.300 0.011 0.000 0.839 9 R HN 0.694 nan 8.270 nan 0.000 0.431 10 R N 1.127 121.639 120.500 0.020 0.000 2.132 10 R HA -0.268 4.072 4.340 0.000 0.000 0.233 10 R C 2.153 178.478 176.300 0.041 0.000 1.125 10 R CA 2.510 58.627 56.100 0.027 0.000 0.914 10 R CB -0.393 29.916 30.300 0.014 0.000 0.845 10 R HN 0.091 nan 8.270 nan 0.000 0.431 11 K N 0.571 120.988 120.400 0.029 0.000 2.008 11 K HA -0.326 3.994 4.320 0.000 0.000 0.233 11 K C 1.984 178.640 176.600 0.094 0.000 0.945 11 K CA 2.760 59.073 56.287 0.043 0.000 1.024 11 K CB -0.775 31.742 32.500 0.028 0.000 0.687 11 K HN 0.284 nan 8.250 nan 0.000 0.545 12 R N -0.371 120.223 120.500 0.156 0.000 2.189 12 R HA -0.304 4.036 4.340 0.000 0.000 0.252 12 R C 2.195 178.624 176.300 0.216 0.000 1.134 12 R CA 2.376 58.640 56.100 0.274 0.000 0.954 12 R CB -0.840 29.617 30.300 0.262 0.000 0.890 12 R HN 0.512 nan 8.270 nan 0.000 0.443 13 A N 0.427 123.330 122.820 0.138 0.000 1.933 13 A HA -0.147 4.173 4.320 0.000 0.000 0.218 13 A C 1.981 179.621 177.584 0.094 0.000 1.175 13 A CA 1.465 53.571 52.037 0.115 0.000 0.628 13 A CB -0.262 18.788 19.000 0.083 0.000 0.814 13 A HN 0.220 nan 8.150 nan 0.000 0.444 14 K N -1.188 119.251 120.400 0.064 0.000 2.262 14 K HA 0.032 4.352 4.320 0.000 0.000 0.200 14 K C 1.049 177.645 176.600 -0.007 0.000 1.049 14 K CA 1.105 57.410 56.287 0.032 0.000 0.979 14 K CB -0.063 32.448 32.500 0.019 0.000 0.773 14 K HN 0.384 nan 8.250 nan 0.000 0.474 15 T N -0.141 114.398 114.554 -0.025 0.000 3.122 15 T HA 0.092 4.442 4.350 0.000 0.000 0.250 15 T C 0.296 174.686 174.700 -0.516 0.000 1.067 15 T CA 0.246 62.223 62.100 -0.206 0.000 0.966 15 T CB 0.141 68.906 68.868 -0.172 0.000 1.002 15 T HN 0.234 nan 8.240 nan 0.000 0.542 16 H N -1.667 117.439 119.070 0.060 0.000 3.652 16 H HA 0.168 4.724 4.556 0.000 0.000 0.262 16 H C 1.059 176.432 175.328 0.074 0.000 1.104 16 H CA -0.427 55.656 56.048 0.059 0.000 1.182 16 H CB -0.149 29.654 29.762 0.068 0.000 1.756 16 H HN 0.287 nan 8.280 nan 0.000 0.867 17 G N 0.868 109.772 108.800 0.173 0.000 2.380 17 G HA2 0.070 4.030 3.960 0.000 0.000 0.242 17 G HA3 0.070 4.030 3.960 0.000 0.000 0.242 17 G C 0.960 175.978 174.900 0.196 0.000 1.298 17 G CA -0.103 45.103 45.100 0.176 0.000 0.878 17 G HN 0.297 nan 8.290 nan 0.000 0.542 18 F N 2.555 122.539 119.950 0.056 0.000 2.111 18 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 18 F C 2.635 178.454 175.800 0.032 0.000 1.088 18 F CA 2.355 60.381 58.000 0.043 0.000 1.243 18 F CB 0.131 39.154 39.000 0.038 0.000 0.996 18 F HN 0.529 nan 8.300 nan 0.000 0.483 19 R N 0.360 121.063 120.500 0.339 0.000 2.117 19 R HA -0.191 4.149 4.340 0.000 0.000 0.243 19 R C 2.273 178.567 176.300 -0.011 0.000 1.143 19 R CA 1.418 57.619 56.100 0.168 0.000 0.968 19 R CB -0.582 29.829 30.300 0.186 0.000 0.863 19 R HN 0.479 nan 8.270 nan 0.000 0.444 20 A N 0.808 123.628 122.820 -0.000 0.000 1.835 20 A HA -0.059 4.261 4.320 0.000 0.000 0.213 20 A C 1.999 179.539 177.584 -0.073 0.000 1.210 20 A CA 1.014 53.033 52.037 -0.029 0.000 0.605 20 A CB -0.454 18.540 19.000 -0.011 0.000 0.860 20 A HN 0.284 nan 8.150 nan 0.000 0.447 21 R N -1.009 119.445 120.500 -0.077 0.000 2.226 21 R HA -0.156 4.184 4.340 0.000 0.000 0.246 21 R C 1.760 177.964 176.300 -0.160 0.000 1.161 21 R CA 1.374 57.417 56.100 -0.095 0.000 0.997 21 R CB -0.382 29.872 30.300 -0.077 0.000 0.870 21 R HN 0.436 nan 8.270 nan 0.000 0.465 22 M N -0.197 119.258 119.600 -0.241 0.000 2.334 22 M HA -0.036 4.444 4.480 0.000 0.000 0.266 22 M C 1.114 177.332 176.300 -0.136 0.000 1.082 22 M CA 1.237 56.383 55.300 -0.257 0.000 1.141 22 M CB -0.184 32.181 32.600 -0.392 0.000 1.380 22 M HN -0.028 nan 8.290 nan 0.000 0.440 23 R N 0.445 120.886 120.500 -0.098 0.000 3.732 23 R HA 0.124 4.464 4.340 0.000 0.000 0.258 23 R C 0.114 176.385 176.300 -0.048 0.000 1.661 23 R CA 0.067 56.132 56.100 -0.058 0.000 1.424 23 R CB -0.534 29.742 30.300 -0.039 0.000 1.308 23 R HN 0.128 nan 8.270 nan 0.000 0.634 24 T N -0.836 113.685 114.554 -0.054 0.000 3.193 24 T HA 0.210 4.560 4.350 0.000 0.000 0.332 24 T C -2.483 172.194 174.700 -0.038 0.000 1.208 24 T CA -1.713 60.362 62.100 -0.041 0.000 1.080 24 T CB 1.977 70.822 68.868 -0.039 0.000 1.180 24 T HN -0.081 nan 8.240 nan 0.000 0.469 25 P HA 0.205 nan 4.420 nan 0.000 0.251 25 P C 0.878 178.165 177.300 -0.021 0.000 1.251 25 P CA 0.482 63.568 63.100 -0.024 0.000 0.763 25 P CB -0.174 31.515 31.700 -0.018 0.000 1.067 26 G N -0.483 108.303 108.800 -0.024 0.000 2.735 26 G HA2 0.112 4.072 3.960 0.000 0.000 0.204 26 G HA3 0.112 4.072 3.960 0.000 0.000 0.204 26 G C 1.559 176.446 174.900 -0.022 0.000 1.218 26 G CA 0.528 45.617 45.100 -0.019 0.000 0.612 26 G HN 0.249 nan 8.290 nan 0.000 0.913 27 G N 1.100 109.882 108.800 -0.029 0.000 2.446 27 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 27 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 27 G C 1.770 176.643 174.900 -0.045 0.000 1.168 27 G CA 1.071 46.151 45.100 -0.034 0.000 0.771 27 G HN 0.379 nan 8.290 nan 0.000 0.551 28 R N -0.010 120.455 120.500 -0.057 0.000 2.133 28 R HA -0.075 4.265 4.340 0.000 0.000 0.247 28 R C 2.293 178.571 176.300 -0.037 0.000 1.151 28 R CA 1.283 57.346 56.100 -0.061 0.000 0.971 28 R CB -0.104 30.163 30.300 -0.055 0.000 0.866 28 R HN 0.146 nan 8.270 nan 0.000 0.447 29 K N 0.367 120.752 120.400 -0.025 0.000 2.486 29 K HA 0.003 4.323 4.320 0.000 0.000 0.194 29 K C 1.527 178.122 176.600 -0.009 0.000 1.033 29 K CA 0.545 56.824 56.287 -0.015 0.000 1.004 29 K CB 0.510 33.003 32.500 -0.012 0.000 0.798 29 K HN 0.105 nan 8.250 nan 0.000 0.495 30 V N 0.594 120.502 119.914 -0.010 0.000 3.354 30 V HA -0.030 4.090 4.120 0.000 0.000 0.258 30 V C 1.986 178.082 176.094 0.003 0.000 1.159 30 V CA 0.596 62.895 62.300 -0.001 0.000 1.125 30 V CB -0.188 31.638 31.823 0.005 0.000 0.774 30 V HN 0.123 nan 8.190 nan 0.000 0.464 31 L N -0.088 121.132 121.223 -0.005 0.000 2.062 31 L HA 0.022 4.362 4.340 0.000 0.000 0.202 31 L C 2.411 179.289 176.870 0.014 0.000 1.079 31 L CA 1.265 56.109 54.840 0.007 0.000 0.755 31 L CB -0.676 41.373 42.059 -0.017 0.000 0.913 31 L HN 0.151 nan 8.230 nan 0.000 0.445 32 K N 0.368 120.770 120.400 0.004 0.000 2.374 32 K HA -0.227 4.093 4.320 0.000 0.000 0.202 32 K C 2.028 178.635 176.600 0.011 0.000 1.044 32 K CA 1.458 57.750 56.287 0.008 0.000 0.933 32 K CB 0.115 32.615 32.500 0.001 0.000 0.745 32 K HN 0.293 nan 8.250 nan 0.000 0.474 33 R N -1.255 119.250 120.500 0.009 0.000 2.140 33 R HA 0.144 4.484 4.340 0.000 0.000 0.200 33 R C 2.302 178.609 176.300 0.010 0.000 1.069 33 R CA -0.310 55.794 56.100 0.007 0.000 1.088 33 R CB -0.142 30.159 30.300 0.002 0.000 1.012 33 R HN -0.015 nan 8.270 nan 0.000 0.500 34 R N 1.446 121.955 120.500 0.015 0.000 2.091 34 R HA -0.082 4.258 4.340 0.000 0.000 0.238 34 R C 2.135 178.454 176.300 0.032 0.000 1.136 34 R CA 1.573 57.685 56.100 0.019 0.000 0.959 34 R CB -0.201 30.117 30.300 0.031 0.000 0.856 34 R HN 0.207 nan 8.270 nan 0.000 0.437 35 R N 0.000 120.526 120.500 0.043 0.000 2.070 35 R HA -0.140 4.200 4.340 0.000 0.000 0.233 35 R C 2.437 178.764 176.300 0.045 0.000 1.137 35 R CA 1.452 57.585 56.100 0.054 0.000 0.945 35 R CB -0.374 29.960 30.300 0.056 0.000 0.845 35 R HN 0.346 nan 8.270 nan 0.000 0.430 36 Q N 1.236 121.054 119.800 0.031 0.000 2.002 36 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 36 Q C 2.008 178.020 176.000 0.020 0.000 0.988 36 Q CA 1.933 57.751 55.803 0.024 0.000 0.843 36 Q CB -0.049 28.698 28.738 0.016 0.000 0.908 36 Q HN -0.021 nan 8.270 nan 0.000 0.420 37 K N 0.176 120.581 120.400 0.010 0.000 2.304 37 K HA -0.150 4.170 4.320 0.000 0.000 0.204 37 K C 0.156 176.754 176.600 -0.004 0.000 1.044 37 K CA 1.401 57.685 56.287 -0.005 0.000 0.932 37 K CB -0.839 31.651 32.500 -0.016 0.000 0.735 37 K HN 0.461 nan 8.250 nan 0.000 0.468 38 G N 1.225 110.038 108.800 0.021 0.000 2.684 38 G HA2 -0.222 3.738 3.960 0.000 0.000 0.229 38 G HA3 -0.222 3.738 3.960 0.000 0.000 0.229 38 G C -0.909 174.001 174.900 0.017 0.000 0.927 38 G CA 0.139 45.270 45.100 0.051 0.000 1.147 38 G HN 0.277 nan 8.290 nan 0.000 0.402 39 R N 0.822 121.357 120.500 0.058 0.000 2.854 39 R HA 0.521 4.861 4.340 0.000 0.000 0.271 39 R C 0.211 176.653 176.300 0.237 0.000 0.994 39 R CA -1.093 55.006 56.100 -0.002 0.000 0.945 39 R CB 0.976 31.264 30.300 -0.021 0.000 1.194 39 R HN 0.411 nan 8.270 nan 0.000 0.476 40 W N 0.876 122.180 121.300 0.005 0.000 3.139 40 W HA 0.140 4.800 4.660 -0.000 0.000 0.260 40 W C -0.031 176.492 176.519 0.007 0.000 1.312 40 W CA -0.160 57.188 57.345 0.005 0.000 1.606 40 W CB -0.155 29.305 29.460 -0.000 0.000 1.118 40 W HN 0.249 nan 8.180 nan 0.000 0.675 41 R N -0.473 120.141 120.500 0.191 0.000 2.548 41 R HA 0.369 4.709 4.340 0.000 0.000 0.280 41 R C 0.224 176.579 176.300 0.093 0.000 1.061 41 R CA -0.447 55.726 56.100 0.121 0.000 0.915 41 R CB 1.033 31.389 30.300 0.092 0.000 1.210 41 R HN -0.150 nan 8.270 nan 0.000 0.442 42 L N -0.324 120.963 121.223 0.107 0.000 2.467 42 L HA 0.308 4.648 4.340 0.000 0.000 0.213 42 L C 0.094 177.033 176.870 0.116 0.000 1.053 42 L CA 0.485 55.393 54.840 0.112 0.000 0.847 42 L CB 0.622 42.776 42.059 0.160 0.000 1.075 42 L HN 0.532 nan 8.230 nan 0.000 0.479 43 T N 1.748 116.384 114.554 0.136 0.000 2.893 43 T HA 0.316 4.666 4.350 0.000 0.000 0.324 43 T C -2.404 172.353 174.700 0.095 0.000 1.082 43 T CA -1.138 61.046 62.100 0.141 0.000 0.983 43 T CB 1.198 70.192 68.868 0.211 0.000 1.005 43 T HN -0.177 nan 8.240 nan 0.000 0.475 44 P HA 0.043 nan 4.420 nan 0.000 0.245 44 P C 0.249 177.584 177.300 0.058 0.000 1.123 44 P CA 0.126 63.246 63.100 0.033 0.000 0.853 44 P CB -0.261 31.427 31.700 -0.020 0.000 0.786 45 A N 3.293 126.146 122.820 0.055 0.000 2.671 45 A HA 0.105 4.425 4.320 0.000 0.000 0.227 45 A C 0.238 177.859 177.584 0.062 0.000 1.122 45 A CA 0.630 52.699 52.037 0.053 0.000 0.846 45 A CB 0.015 19.041 19.000 0.044 0.000 1.001 45 A HN 0.387 nan 8.150 nan 0.000 0.506 46 V N 2.369 122.316 119.914 0.055 0.000 2.852 46 V HA 0.617 4.737 4.120 0.000 0.000 0.300 46 V C -0.303 175.816 176.094 0.040 0.000 1.205 46 V CA -0.432 61.903 62.300 0.059 0.000 0.940 46 V CB 1.924 33.790 31.823 0.072 0.000 1.047 46 V HN 1.325 nan 8.190 nan 0.000 0.429 47 R N 3.664 124.185 120.500 0.036 0.000 2.771 47 R HA 0.946 5.286 4.340 0.000 0.000 0.274 47 R C -1.180 175.132 176.300 0.021 0.000 0.987 47 R CA -0.994 55.121 56.100 0.025 0.000 0.908 47 R CB 3.049 33.361 30.300 0.020 0.000 1.213 47 R HN 0.672 nan 8.270 nan 0.000 0.468 48 K N -0.988 119.421 120.400 0.015 0.000 2.491 48 K HA 0.844 5.164 4.320 0.000 0.000 0.275 48 K C -1.160 175.444 176.600 0.008 0.000 0.982 48 K CA -0.669 55.625 56.287 0.012 0.000 0.794 48 K CB 1.072 33.579 32.500 0.012 0.000 1.488 48 K HN 0.955 nan 8.250 nan 0.000 0.360 49 R N 0.000 120.504 120.500 0.006 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