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 2wh2_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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.561 122.970 120.400 0.015 0.000 2.405 2 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 2 K C -0.229 176.388 176.600 0.028 0.000 1.099 2 K CA 0.254 56.551 56.287 0.016 0.000 1.120 2 K CB 0.059 32.565 32.500 0.011 0.000 0.877 2 K HN 0.269 nan 8.250 nan 0.000 0.472 3 R N 0.801 121.324 120.500 0.039 0.000 2.577 3 R HA 0.051 4.391 4.340 -0.000 0.000 0.269 3 R C 1.696 178.047 176.300 0.084 0.000 1.084 3 R CA -0.029 56.109 56.100 0.062 0.000 1.163 3 R CB 0.355 30.702 30.300 0.078 0.000 1.100 3 R HN 0.808 nan 8.270 nan 0.000 0.547 4 T N -0.699 113.921 114.554 0.109 0.000 2.746 4 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 4 T C 0.575 175.416 174.700 0.235 0.000 1.039 4 T CA 0.542 62.726 62.100 0.140 0.000 1.142 4 T CB -0.046 68.898 68.868 0.127 0.000 0.866 4 T HN 0.586 nan 8.240 nan 0.000 0.444 5 W N 2.941 124.248 121.300 0.012 0.000 2.481 5 W HA 0.326 4.986 4.660 0.000 0.000 0.320 5 W C -0.966 175.561 176.519 0.014 0.000 1.209 5 W CA -0.958 56.396 57.345 0.015 0.000 1.400 5 W CB 0.360 29.827 29.460 0.012 0.000 1.361 5 W HN 0.287 nan 8.180 nan 0.000 0.456 6 Q N 7.904 127.488 119.800 -0.360 0.000 2.674 6 Q HA 0.203 4.543 4.340 -0.000 0.000 0.249 6 Q C -1.948 173.621 176.000 -0.719 0.000 1.011 6 Q CA -1.665 53.882 55.803 -0.427 0.000 0.734 6 Q CB 0.954 29.577 28.738 -0.191 0.000 1.201 6 Q HN 0.414 nan 8.270 nan 0.000 0.498 7 P HA -0.063 nan 4.420 nan 0.000 0.261 7 P C -0.495 176.561 177.300 -0.408 0.000 1.173 7 P CA 0.397 62.973 63.100 -0.875 0.000 0.760 7 P CB 0.556 31.905 31.700 -0.585 0.000 0.783 8 N N 2.207 120.729 118.700 -0.297 0.000 2.629 8 N HA 0.122 4.862 4.740 -0.000 0.000 0.277 8 N C 0.965 176.436 175.510 -0.065 0.000 1.188 8 N CA -0.700 52.263 53.050 -0.145 0.000 0.835 8 N CB 0.937 39.346 38.487 -0.131 0.000 1.420 8 N HN 0.078 nan 8.380 nan 0.000 0.542 9 R N 1.455 121.937 120.500 -0.030 0.000 2.113 9 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 9 R C 2.069 178.382 176.300 0.021 0.000 1.142 9 R CA 1.817 57.926 56.100 0.015 0.000 0.953 9 R CB -0.192 30.117 30.300 0.015 0.000 0.860 9 R HN 0.581 nan 8.270 nan 0.000 0.438 10 R N 1.179 121.681 120.500 0.002 0.000 2.080 10 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 10 R C 2.205 178.508 176.300 0.005 0.000 1.137 10 R CA 2.092 58.195 56.100 0.004 0.000 0.943 10 R CB -0.139 30.157 30.300 -0.006 0.000 0.846 10 R HN -0.061 nan 8.270 nan 0.000 0.431 11 K N 0.820 121.215 120.400 -0.008 0.000 2.001 11 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 11 K C 2.133 178.742 176.600 0.015 0.000 1.050 11 K CA 2.155 58.435 56.287 -0.011 0.000 0.934 11 K CB -0.423 32.061 32.500 -0.026 0.000 0.718 11 K HN 0.141 nan 8.250 nan 0.000 0.443 12 R N -0.354 120.191 120.500 0.074 0.000 2.096 12 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 12 R C 2.134 178.518 176.300 0.140 0.000 1.139 12 R CA 1.772 57.983 56.100 0.184 0.000 0.952 12 R CB -0.582 29.862 30.300 0.239 0.000 0.854 12 R HN 0.353 nan 8.270 nan 0.000 0.436 13 A N 0.849 123.725 122.820 0.093 0.000 1.845 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 13 A C 2.056 179.671 177.584 0.051 0.000 1.195 13 A CA 1.767 53.853 52.037 0.082 0.000 0.616 13 A CB -0.527 18.511 19.000 0.063 0.000 0.832 13 A HN 0.221 nan 8.150 nan 0.000 0.443 14 K N -0.709 119.703 120.400 0.019 0.000 2.089 14 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 14 K C 2.112 178.686 176.600 -0.043 0.000 1.048 14 K CA 2.295 58.578 56.287 -0.006 0.000 0.926 14 K CB -0.749 31.742 32.500 -0.015 0.000 0.714 14 K HN 0.534 nan 8.250 nan 0.000 0.448 15 T N -0.501 113.988 114.554 -0.110 0.000 2.770 15 T HA -0.024 4.326 4.350 -0.000 0.000 0.258 15 T C 0.781 175.297 174.700 -0.306 0.000 1.039 15 T CA 1.045 62.983 62.100 -0.270 0.000 1.143 15 T CB -0.135 68.438 68.868 -0.491 0.000 0.866 15 T HN 0.294 nan 8.240 nan 0.000 0.428 16 H N 0.443 119.545 119.070 0.052 0.000 2.487 16 H HA 0.423 4.979 4.556 0.000 0.000 0.290 16 H C 1.128 176.489 175.328 0.055 0.000 1.081 16 H CA -0.442 55.634 56.048 0.047 0.000 1.116 16 H CB -0.426 29.370 29.762 0.057 0.000 1.560 16 H HN 0.283 nan 8.280 nan 0.000 0.548 17 G N -0.113 108.759 108.800 0.120 0.000 2.667 17 G HA2 0.040 4.000 3.960 -0.000 0.000 0.250 17 G HA3 0.040 4.000 3.960 -0.000 0.000 0.250 17 G C 0.630 175.614 174.900 0.139 0.000 1.212 17 G CA -0.451 44.730 45.100 0.135 0.000 0.874 17 G HN 0.302 nan 8.290 nan 0.000 0.561 18 F N 0.092 120.071 119.950 0.049 0.000 2.128 18 F HA 0.014 4.541 4.527 -0.000 0.000 0.295 18 F C 2.887 178.705 175.800 0.030 0.000 1.100 18 F CA 1.340 59.364 58.000 0.040 0.000 1.260 18 F CB 0.118 39.138 39.000 0.034 0.000 1.009 18 F HN 0.383 nan 8.300 nan 0.000 0.476 19 R N 0.253 120.928 120.500 0.292 0.000 2.120 19 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 19 R C 2.426 178.743 176.300 0.030 0.000 1.123 19 R CA 1.062 57.267 56.100 0.176 0.000 0.975 19 R CB -0.758 29.639 30.300 0.162 0.000 0.866 19 R HN 0.398 nan 8.270 nan 0.000 0.446 20 A N 1.385 124.220 122.820 0.024 0.000 1.877 20 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 20 A C 2.041 179.595 177.584 -0.051 0.000 1.186 20 A CA 1.057 53.090 52.037 -0.008 0.000 0.620 20 A CB -0.274 18.727 19.000 0.002 0.000 0.822 20 A HN 0.092 nan 8.150 nan 0.000 0.443 21 R N -1.015 119.429 120.500 -0.093 0.000 2.080 21 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 21 R C 2.159 178.355 176.300 -0.173 0.000 1.137 21 R CA 1.572 57.590 56.100 -0.137 0.000 0.943 21 R CB -0.807 29.369 30.300 -0.207 0.000 0.846 21 R HN 0.470 nan 8.270 nan 0.000 0.431 22 M N 0.604 120.044 119.600 -0.266 0.000 2.108 22 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 22 M C 2.088 178.334 176.300 -0.092 0.000 1.071 22 M CA 1.487 56.662 55.300 -0.208 0.000 1.093 22 M CB -0.885 31.600 32.600 -0.192 0.000 1.345 22 M HN 0.044 nan 8.290 nan 0.000 0.403 23 R N -0.028 120.437 120.500 -0.059 0.000 2.132 23 R HA -0.095 4.245 4.340 -0.000 0.000 0.233 23 R C 1.124 177.405 176.300 -0.030 0.000 1.125 23 R CA 1.393 57.475 56.100 -0.030 0.000 0.914 23 R CB -1.295 28.993 30.300 -0.020 0.000 0.845 23 R HN 0.416 nan 8.270 nan 0.000 0.431 24 T N 1.956 116.490 114.554 -0.034 0.000 2.913 24 T HA 0.112 4.462 4.350 -0.000 0.000 0.297 24 T C -1.666 173.015 174.700 -0.032 0.000 1.029 24 T CA -1.723 60.361 62.100 -0.027 0.000 1.104 24 T CB 1.225 70.080 68.868 -0.023 0.000 0.964 24 T HN 0.092 nan 8.240 nan 0.000 0.532 25 P HA 0.043 nan 4.420 nan 0.000 0.225 25 P C 1.363 178.648 177.300 -0.024 0.000 1.148 25 P CA 0.839 63.926 63.100 -0.022 0.000 0.779 25 P CB -0.169 31.522 31.700 -0.014 0.000 0.780 26 G N 0.611 109.397 108.800 -0.022 0.000 2.404 26 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.213 26 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.213 26 G C 1.877 176.760 174.900 -0.027 0.000 1.189 26 G CA 0.725 45.813 45.100 -0.019 0.000 0.796 26 G HN 0.325 nan 8.290 nan 0.000 0.532 27 G N 0.525 109.302 108.800 -0.037 0.000 2.442 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 27 G C 1.920 176.770 174.900 -0.083 0.000 1.141 27 G CA 0.757 45.824 45.100 -0.055 0.000 0.763 27 G HN 0.393 nan 8.290 nan 0.000 0.554 28 R N 0.124 120.574 120.500 -0.084 0.000 2.073 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 28 R C 2.539 178.803 176.300 -0.060 0.000 1.134 28 R CA 1.435 57.480 56.100 -0.091 0.000 0.952 28 R CB -0.307 29.953 30.300 -0.067 0.000 0.850 28 R HN 0.310 nan 8.270 nan 0.000 0.433 29 K N 0.767 121.144 120.400 -0.039 0.000 2.209 29 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 29 K C 1.854 178.441 176.600 -0.021 0.000 1.048 29 K CA 0.838 57.111 56.287 -0.023 0.000 0.940 29 K CB 0.157 32.647 32.500 -0.016 0.000 0.729 29 K HN -0.012 nan 8.250 nan 0.000 0.451 30 V N 1.256 121.153 119.914 -0.028 0.000 2.453 30 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 30 V C 2.103 178.185 176.094 -0.021 0.000 1.048 30 V CA 1.370 63.658 62.300 -0.021 0.000 1.049 30 V CB -0.235 31.576 31.823 -0.019 0.000 0.672 30 V HN 0.307 nan 8.190 nan 0.000 0.457 31 L N -0.121 121.077 121.223 -0.043 0.000 2.023 31 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 31 L C 2.570 179.439 176.870 -0.002 0.000 1.073 31 L CA 1.926 56.747 54.840 -0.032 0.000 0.745 31 L CB -0.720 41.282 42.059 -0.096 0.000 0.900 31 L HN 0.275 nan 8.230 nan 0.000 0.435 32 K N 0.546 120.940 120.400 -0.010 0.000 2.089 32 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 32 K C 2.336 178.942 176.600 0.011 0.000 1.048 32 K CA 1.746 58.036 56.287 0.005 0.000 0.926 32 K CB -0.105 32.394 32.500 -0.001 0.000 0.714 32 K HN 0.119 nan 8.250 nan 0.000 0.448 33 R N 0.210 120.713 120.500 0.005 0.000 2.075 33 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 33 R C 2.464 178.773 176.300 0.015 0.000 1.126 33 R CA 1.530 57.634 56.100 0.007 0.000 0.963 33 R CB 0.012 30.313 30.300 0.001 0.000 0.858 33 R HN 0.215 nan 8.270 nan 0.000 0.435 34 R N -0.541 119.971 120.500 0.020 0.000 2.073 34 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 34 R C 2.400 178.730 176.300 0.050 0.000 1.120 34 R CA 1.006 57.125 56.100 0.032 0.000 0.967 34 R CB -0.196 30.127 30.300 0.037 0.000 0.862 34 R HN 0.126 nan 8.270 nan 0.000 0.436 35 R N 0.662 121.194 120.500 0.052 0.000 2.120 35 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 35 R C 2.186 178.518 176.300 0.052 0.000 1.123 35 R CA 1.364 57.501 56.100 0.062 0.000 0.975 35 R CB 0.017 30.354 30.300 0.060 0.000 0.866 35 R HN 0.261 nan 8.270 nan 0.000 0.446 36 Q N 0.280 120.103 119.800 0.039 0.000 2.331 36 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 36 Q C 1.624 177.644 176.000 0.033 0.000 0.944 36 Q CA 0.942 56.765 55.803 0.033 0.000 0.892 36 Q CB 0.255 29.007 28.738 0.023 0.000 0.983 36 Q HN 0.166 nan 8.270 nan 0.000 0.482 37 K N -0.791 119.630 120.400 0.035 0.000 2.243 37 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 37 K C 0.530 177.160 176.600 0.050 0.000 1.051 37 K CA 0.968 57.273 56.287 0.031 0.000 0.970 37 K CB 0.174 32.685 32.500 0.019 0.000 0.755 37 K HN 0.326 nan 8.250 nan 0.000 0.465 38 G N 1.812 110.657 108.800 0.074 0.000 2.167 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.194 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.194 38 G C -0.605 174.404 174.900 0.181 0.000 1.027 38 G CA -0.442 44.731 45.100 0.121 0.000 0.717 38 G HN 0.094 nan 8.290 nan 0.000 0.501 39 R N -0.879 119.706 120.500 0.142 0.000 2.537 39 R HA 0.219 4.559 4.340 -0.000 0.000 0.280 39 R C 1.050 177.539 176.300 0.315 0.000 1.058 39 R CA -0.475 55.716 56.100 0.151 0.000 1.057 39 R CB 0.298 30.651 30.300 0.087 0.000 0.973 39 R HN 0.323 nan 8.270 nan 0.000 0.438 40 W N 1.739 123.045 121.300 0.009 0.000 2.467 40 W HA 0.034 4.694 4.660 -0.000 0.000 0.275 40 W C 0.543 177.073 176.519 0.017 0.000 1.239 40 W CA 0.362 57.714 57.345 0.011 0.000 1.266 40 W CB 0.039 29.503 29.460 0.006 0.000 1.112 40 W HN 0.206 nan 8.180 nan 0.000 0.576 41 R N 0.583 121.226 120.500 0.240 0.000 2.371 41 R HA 0.244 4.584 4.340 -0.000 0.000 0.312 41 R C 1.004 177.377 176.300 0.121 0.000 0.980 41 R CA -0.297 55.896 56.100 0.155 0.000 0.867 41 R CB 1.139 31.512 30.300 0.121 0.000 1.163 41 R HN -0.044 nan 8.270 nan 0.000 0.492 42 L N 0.287 121.590 121.223 0.133 0.000 1.961 42 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 42 L C 1.441 178.379 176.870 0.113 0.000 1.072 42 L CA 1.417 56.333 54.840 0.126 0.000 0.749 42 L CB -0.275 41.890 42.059 0.177 0.000 0.889 42 L HN 0.474 nan 8.230 nan 0.000 0.432 43 T N -0.899 113.749 114.554 0.156 0.000 2.927 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.281 43 T C -2.378 172.388 174.700 0.110 0.000 0.998 43 T CA -1.729 60.458 62.100 0.144 0.000 1.019 43 T CB 1.435 70.438 68.868 0.226 0.000 1.061 43 T HN -0.164 nan 8.240 nan 0.000 0.518 44 P HA 0.355 nan 4.420 nan 0.000 0.272 44 P C -1.517 175.837 177.300 0.090 0.000 1.223 44 P CA -0.356 62.786 63.100 0.071 0.000 0.784 44 P CB 0.401 32.139 31.700 0.063 0.000 0.923 45 A N 2.270 125.135 122.820 0.076 0.000 2.320 45 A HA 0.546 4.866 4.320 -0.000 0.000 0.287 45 A C -0.644 176.991 177.584 0.086 0.000 1.181 45 A CA -0.082 52.001 52.037 0.077 0.000 0.831 45 A CB -0.092 18.949 19.000 0.069 0.000 1.102 45 A HN 0.374 nan 8.150 nan 0.000 0.513 46 V N 4.025 123.988 119.914 0.082 0.000 2.775 46 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 46 V C -0.476 175.655 176.094 0.062 0.000 1.226 46 V CA -0.707 61.642 62.300 0.082 0.000 0.934 46 V CB 1.906 33.790 31.823 0.102 0.000 1.056 46 V HN 1.292 nan 8.190 nan 0.000 0.436 47 R N 4.019 124.550 120.500 0.051 0.000 2.987 47 R HA 0.937 5.277 4.340 -0.000 0.000 0.248 47 R C -0.986 175.333 176.300 0.031 0.000 1.264 47 R CA -0.979 55.143 56.100 0.038 0.000 1.026 47 R CB 1.097 31.416 30.300 0.032 0.000 1.286 47 R HN 0.307 nan 8.270 nan 0.000 0.483 48 K N -1.147 119.267 120.400 0.023 0.000 2.316 48 K HA 0.953 5.273 4.320 -0.000 0.000 0.234 48 K C -0.159 176.450 176.600 0.015 0.000 1.054 48 K CA -0.488 55.809 56.287 0.018 0.000 0.879 48 K CB 1.211 33.719 32.500 0.014 0.000 1.252 48 K HN 0.941 nan 8.250 nan 0.000 0.471 49 R N 0.000 120.507 120.500 0.011 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