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 2xux_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.000 176.307 176.300 0.012 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 0.009 0.000 1.302 2 K N 1.857 122.262 120.400 0.008 0.000 2.419 2 K HA 0.241 4.561 4.320 0.000 0.000 0.282 2 K C -0.445 176.166 176.600 0.019 0.000 1.056 2 K CA -0.053 56.238 56.287 0.007 0.000 1.035 2 K CB 0.360 32.858 32.500 -0.003 0.000 0.921 2 K HN 0.350 nan 8.250 nan 0.000 0.472 3 R N 0.962 121.481 120.500 0.032 0.000 2.546 3 R HA 0.030 4.370 4.340 0.000 0.000 0.266 3 R C 1.700 178.039 176.300 0.066 0.000 1.086 3 R CA -0.166 55.965 56.100 0.051 0.000 1.160 3 R CB 0.590 30.930 30.300 0.066 0.000 1.138 3 R HN 0.777 nan 8.270 nan 0.000 0.567 4 T N 0.281 114.887 114.554 0.087 0.000 2.592 4 T HA -0.198 4.152 4.350 0.000 0.000 0.267 4 T C 0.482 175.272 174.700 0.151 0.000 1.060 4 T CA 1.045 63.209 62.100 0.108 0.000 1.167 4 T CB -0.102 68.844 68.868 0.130 0.000 0.863 4 T HN 0.586 nan 8.240 nan 0.000 0.431 5 W N 3.075 124.381 121.300 0.011 0.000 2.481 5 W HA 0.363 5.023 4.660 -0.000 0.000 0.320 5 W C -1.019 175.508 176.519 0.013 0.000 1.209 5 W CA -0.788 56.565 57.345 0.014 0.000 1.400 5 W CB 0.234 29.701 29.460 0.012 0.000 1.361 5 W HN 0.340 nan 8.180 nan 0.000 0.456 6 Q N 8.258 127.708 119.800 -0.583 0.000 2.506 6 Q HA 0.230 4.570 4.340 0.000 0.000 0.242 6 Q C -1.839 173.599 176.000 -0.936 0.000 1.060 6 Q CA -1.713 53.748 55.803 -0.570 0.000 0.826 6 Q CB 1.154 29.716 28.738 -0.292 0.000 1.169 6 Q HN 0.382 nan 8.270 nan 0.000 0.521 7 P HA -0.027 nan 4.420 nan 0.000 0.266 7 P C -0.541 176.535 177.300 -0.374 0.000 1.193 7 P CA 0.185 62.796 63.100 -0.816 0.000 0.770 7 P CB 0.956 32.564 31.700 -0.153 0.000 0.836 8 N N 1.121 119.683 118.700 -0.231 0.000 2.521 8 N HA 0.133 4.873 4.740 0.000 0.000 0.269 8 N C 0.739 176.241 175.510 -0.014 0.000 1.079 8 N CA -0.671 52.315 53.050 -0.108 0.000 0.980 8 N CB 1.360 39.769 38.487 -0.130 0.000 1.667 8 N HN 0.126 nan 8.380 nan 0.000 0.498 9 R N 1.395 121.902 120.500 0.013 0.000 2.062 9 R HA 0.000 4.340 4.340 0.000 0.000 0.226 9 R C 2.175 178.498 176.300 0.037 0.000 1.125 9 R CA 0.913 57.041 56.100 0.046 0.000 0.966 9 R CB -0.115 30.209 30.300 0.040 0.000 0.861 9 R HN 0.546 nan 8.270 nan 0.000 0.433 10 R N 1.496 122.005 120.500 0.014 0.000 2.091 10 R HA -0.218 4.122 4.340 0.000 0.000 0.238 10 R C 2.060 178.365 176.300 0.008 0.000 1.136 10 R CA 2.004 58.110 56.100 0.010 0.000 0.959 10 R CB -0.055 30.243 30.300 -0.003 0.000 0.856 10 R HN -0.063 nan 8.270 nan 0.000 0.437 11 K N 0.730 121.128 120.400 -0.004 0.000 1.985 11 K HA -0.175 4.145 4.320 0.000 0.000 0.210 11 K C 2.202 178.814 176.600 0.020 0.000 1.047 11 K CA 1.926 58.206 56.287 -0.012 0.000 0.932 11 K CB -0.333 32.143 32.500 -0.040 0.000 0.716 11 K HN 0.102 nan 8.250 nan 0.000 0.439 12 R N -0.280 120.268 120.500 0.081 0.000 2.119 12 R HA -0.191 4.149 4.340 0.000 0.000 0.246 12 R C 2.061 178.454 176.300 0.155 0.000 1.146 12 R CA 1.799 58.012 56.100 0.188 0.000 0.962 12 R CB -0.492 29.952 30.300 0.239 0.000 0.863 12 R HN 0.374 nan 8.270 nan 0.000 0.442 13 A N 0.672 123.552 122.820 0.100 0.000 1.872 13 A HA -0.098 4.222 4.320 0.000 0.000 0.214 13 A C 1.885 179.500 177.584 0.053 0.000 1.187 13 A CA 1.313 53.401 52.037 0.086 0.000 0.614 13 A CB -0.281 18.763 19.000 0.073 0.000 0.826 13 A HN 0.264 nan 8.150 nan 0.000 0.442 14 K N -0.808 119.603 120.400 0.019 0.000 2.362 14 K HA -0.062 4.258 4.320 0.000 0.000 0.200 14 K C 1.695 178.267 176.600 -0.048 0.000 1.046 14 K CA 1.486 57.769 56.287 -0.006 0.000 0.952 14 K CB -0.141 32.351 32.500 -0.014 0.000 0.753 14 K HN 0.480 nan 8.250 nan 0.000 0.466 15 T N -0.545 113.951 114.554 -0.096 0.000 2.904 15 T HA 0.021 4.371 4.350 0.000 0.000 0.243 15 T C 1.327 175.828 174.700 -0.331 0.000 1.024 15 T CA 0.615 62.551 62.100 -0.274 0.000 1.158 15 T CB 0.075 68.648 68.868 -0.492 0.000 0.867 15 T HN 0.250 nan 8.240 nan 0.000 0.429 16 H N 0.188 119.292 119.070 0.055 0.000 2.740 16 H HA 0.366 4.922 4.556 0.000 0.000 0.265 16 H C 1.456 176.815 175.328 0.053 0.000 0.978 16 H CA -0.114 55.963 56.048 0.048 0.000 1.198 16 H CB -0.316 29.479 29.762 0.055 0.000 1.467 16 H HN 0.326 nan 8.280 nan 0.000 0.511 17 G N 0.636 109.531 108.800 0.157 0.000 2.825 17 G HA2 -0.118 3.842 3.960 0.000 0.000 0.241 17 G HA3 -0.118 3.842 3.960 0.000 0.000 0.241 17 G C 0.806 175.800 174.900 0.157 0.000 1.239 17 G CA -0.167 45.026 45.100 0.155 0.000 0.859 17 G HN 0.199 nan 8.290 nan 0.000 0.598 18 F N 0.790 120.770 119.950 0.050 0.000 1.993 18 F HA -0.190 4.337 4.527 0.000 0.000 0.297 18 F C 3.061 178.880 175.800 0.032 0.000 1.177 18 F CA 2.410 60.433 58.000 0.039 0.000 1.182 18 F CB -0.219 38.800 39.000 0.032 0.000 0.958 18 F HN 0.450 nan 8.300 nan 0.000 0.496 19 R N 0.411 121.121 120.500 0.350 0.000 2.174 19 R HA -0.252 4.088 4.340 0.000 0.000 0.253 19 R C 2.246 178.581 176.300 0.059 0.000 1.165 19 R CA 1.293 57.509 56.100 0.193 0.000 0.984 19 R CB -1.062 29.338 30.300 0.167 0.000 0.873 19 R HN 0.482 nan 8.270 nan 0.000 0.456 20 A N 1.356 124.205 122.820 0.048 0.000 1.858 20 A HA -0.148 4.172 4.320 0.000 0.000 0.216 20 A C 1.996 179.567 177.584 -0.021 0.000 1.190 20 A CA 1.205 53.249 52.037 0.012 0.000 0.617 20 A CB -0.237 18.773 19.000 0.017 0.000 0.827 20 A HN 0.105 nan 8.150 nan 0.000 0.443 21 R N -0.917 119.551 120.500 -0.054 0.000 2.115 21 R HA 0.021 4.361 4.340 0.000 0.000 0.230 21 R C 1.740 177.959 176.300 -0.135 0.000 1.111 21 R CA 0.934 56.977 56.100 -0.094 0.000 0.976 21 R CB -0.754 29.459 30.300 -0.145 0.000 0.870 21 R HN 0.431 nan 8.270 nan 0.000 0.445 22 M N 0.494 119.984 119.600 -0.184 0.000 2.629 22 M HA -0.056 4.424 4.480 0.000 0.000 0.257 22 M C 1.605 177.869 176.300 -0.060 0.000 1.071 22 M CA 1.129 56.336 55.300 -0.156 0.000 1.077 22 M CB -0.445 32.077 32.600 -0.131 0.000 1.423 22 M HN 0.107 nan 8.290 nan 0.000 0.508 23 R N -1.347 119.129 120.500 -0.040 0.000 2.103 23 R HA 0.059 4.399 4.340 0.000 0.000 0.212 23 R C 0.984 177.271 176.300 -0.021 0.000 1.107 23 R CA 0.429 56.518 56.100 -0.018 0.000 1.025 23 R CB -0.102 30.194 30.300 -0.006 0.000 0.929 23 R HN 0.182 nan 8.270 nan 0.000 0.456 24 T N 3.210 117.750 114.554 -0.025 0.000 2.851 24 T HA 0.117 4.467 4.350 0.000 0.000 0.298 24 T C -1.919 172.767 174.700 -0.024 0.000 0.977 24 T CA -1.954 60.134 62.100 -0.019 0.000 1.126 24 T CB 1.233 70.091 68.868 -0.015 0.000 0.916 24 T HN 0.027 nan 8.240 nan 0.000 0.529 25 P HA 0.100 nan 4.420 nan 0.000 0.250 25 P C 0.866 178.157 177.300 -0.015 0.000 1.239 25 P CA 0.398 63.488 63.100 -0.016 0.000 0.756 25 P CB -0.217 31.477 31.700 -0.010 0.000 1.013 26 G N -0.100 108.690 108.800 -0.017 0.000 2.881 26 G HA2 0.090 4.050 3.960 0.000 0.000 0.198 26 G HA3 0.090 4.050 3.960 0.000 0.000 0.198 26 G C 1.653 176.541 174.900 -0.021 0.000 1.081 26 G CA 0.497 45.588 45.100 -0.014 0.000 0.787 26 G HN 0.272 nan 8.290 nan 0.000 0.622 27 G N 0.550 109.334 108.800 -0.026 0.000 2.448 27 G HA2 -0.139 3.822 3.960 0.000 0.000 0.219 27 G HA3 -0.139 3.822 3.960 0.000 0.000 0.219 27 G C 1.769 176.629 174.900 -0.066 0.000 1.127 27 G CA 0.707 45.785 45.100 -0.037 0.000 0.766 27 G HN 0.353 nan 8.290 nan 0.000 0.552 28 R N -0.010 120.450 120.500 -0.066 0.000 2.075 28 R HA 0.029 4.369 4.340 0.000 0.000 0.232 28 R C 2.511 178.778 176.300 -0.056 0.000 1.126 28 R CA 1.162 57.215 56.100 -0.078 0.000 0.963 28 R CB -0.141 30.125 30.300 -0.058 0.000 0.858 28 R HN 0.258 nan 8.270 nan 0.000 0.435 29 K N 0.078 120.457 120.400 -0.036 0.000 2.155 29 K HA -0.034 4.286 4.320 0.000 0.000 0.203 29 K C 1.969 178.556 176.600 -0.023 0.000 1.052 29 K CA 0.780 57.053 56.287 -0.024 0.000 0.948 29 K CB 0.140 32.631 32.500 -0.016 0.000 0.728 29 K HN 0.005 nan 8.250 nan 0.000 0.448 30 V N 2.004 121.903 119.914 -0.026 0.000 2.324 30 V HA -0.283 3.837 4.120 0.000 0.000 0.250 30 V C 2.218 178.298 176.094 -0.024 0.000 1.060 30 V CA 1.689 63.977 62.300 -0.020 0.000 1.042 30 V CB -0.456 31.357 31.823 -0.016 0.000 0.650 30 V HN 0.286 nan 8.190 nan 0.000 0.450 31 L N -0.408 120.788 121.223 -0.045 0.000 2.072 31 L HA -0.158 4.182 4.340 0.000 0.000 0.205 31 L C 2.607 179.467 176.870 -0.018 0.000 1.079 31 L CA 1.800 56.612 54.840 -0.046 0.000 0.752 31 L CB -0.519 41.477 42.059 -0.105 0.000 0.906 31 L HN 0.291 nan 8.230 nan 0.000 0.436 32 K N 0.177 120.564 120.400 -0.021 0.000 2.152 32 K HA -0.188 4.132 4.320 0.000 0.000 0.206 32 K C 2.183 178.784 176.600 0.002 0.000 1.048 32 K CA 1.341 57.624 56.287 -0.007 0.000 0.933 32 K CB 0.076 32.571 32.500 -0.009 0.000 0.721 32 K HN 0.211 nan 8.250 nan 0.000 0.447 33 R N -0.477 120.023 120.500 -0.001 0.000 2.200 33 R HA 0.075 4.415 4.340 0.000 0.000 0.208 33 R C 2.222 178.528 176.300 0.010 0.000 1.033 33 R CA 0.507 56.609 56.100 0.003 0.000 1.000 33 R CB 0.133 30.433 30.300 -0.001 0.000 0.906 33 R HN 0.146 nan 8.270 nan 0.000 0.462 34 R N 0.067 120.575 120.500 0.013 0.000 2.127 34 R HA 0.034 4.374 4.340 0.000 0.000 0.217 34 R C 2.117 178.443 176.300 0.043 0.000 1.074 34 R CA 0.740 56.855 56.100 0.025 0.000 0.991 34 R CB 0.044 30.358 30.300 0.023 0.000 0.895 34 R HN 0.105 nan 8.270 nan 0.000 0.450 35 R N 0.665 121.189 120.500 0.039 0.000 2.070 35 R HA -0.180 4.160 4.340 0.000 0.000 0.233 35 R C 2.418 178.744 176.300 0.043 0.000 1.137 35 R CA 1.744 57.871 56.100 0.046 0.000 0.945 35 R CB -0.320 30.001 30.300 0.036 0.000 0.845 35 R HN 0.247 nan 8.270 nan 0.000 0.430 36 Q N 1.256 121.075 119.800 0.032 0.000 2.084 36 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 36 Q C 1.908 177.928 176.000 0.033 0.000 0.978 36 Q CA 1.602 57.422 55.803 0.028 0.000 0.844 36 Q CB 0.018 28.767 28.738 0.019 0.000 0.898 36 Q HN 0.143 nan 8.270 nan 0.000 0.426 37 K N -0.300 120.119 120.400 0.032 0.000 2.442 37 K HA -0.060 4.260 4.320 0.000 0.000 0.198 37 K C 0.128 176.761 176.600 0.056 0.000 1.044 37 K CA 0.699 57.005 56.287 0.032 0.000 0.948 37 K CB -0.385 32.127 32.500 0.019 0.000 0.762 37 K HN 0.456 nan 8.250 nan 0.000 0.472 38 G N 2.166 111.010 108.800 0.073 0.000 2.415 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.283 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.283 38 G C -0.665 174.343 174.900 0.181 0.000 1.014 38 G CA -0.065 45.105 45.100 0.116 0.000 1.323 38 G HN 0.197 nan 8.290 nan 0.000 0.502 39 R N -0.496 120.103 120.500 0.164 0.000 2.536 39 R HA 0.423 4.763 4.340 0.000 0.000 0.279 39 R C 0.908 177.420 176.300 0.353 0.000 1.001 39 R CA -0.803 55.411 56.100 0.190 0.000 1.027 39 R CB 0.637 30.995 30.300 0.095 0.000 1.096 39 R HN 0.398 nan 8.270 nan 0.000 0.502 40 W N 1.236 122.539 121.300 0.004 0.000 2.518 40 W HA 0.014 4.674 4.660 0.000 0.000 0.273 40 W C 0.336 176.863 176.519 0.013 0.000 1.247 40 W CA 0.288 57.638 57.345 0.007 0.000 1.288 40 W CB -0.168 29.293 29.460 0.003 0.000 1.107 40 W HN 0.244 nan 8.180 nan 0.000 0.586 41 R N -0.327 120.309 120.500 0.227 0.000 2.711 41 R HA 0.430 4.770 4.340 0.000 0.000 0.284 41 R C 0.738 177.106 176.300 0.113 0.000 0.968 41 R CA -0.452 55.734 56.100 0.144 0.000 0.924 41 R CB 1.271 31.633 30.300 0.104 0.000 1.162 41 R HN -0.138 nan 8.270 nan 0.000 0.465 42 L N -0.266 121.024 121.223 0.112 0.000 2.269 42 L HA 0.270 4.610 4.340 0.000 0.000 0.200 42 L C 0.077 176.997 176.870 0.083 0.000 1.069 42 L CA 0.774 55.673 54.840 0.100 0.000 0.804 42 L CB 0.358 42.496 42.059 0.132 0.000 0.987 42 L HN 0.576 nan 8.230 nan 0.000 0.468 43 T N 0.124 114.745 114.554 0.111 0.000 2.861 43 T HA 0.410 4.760 4.350 0.000 0.000 0.287 43 T C -2.417 172.339 174.700 0.093 0.000 1.003 43 T CA -1.120 61.044 62.100 0.105 0.000 0.977 43 T CB 1.855 70.817 68.868 0.157 0.000 0.996 43 T HN -0.158 nan 8.240 nan 0.000 0.448 44 P HA 0.170 nan 4.420 nan 0.000 0.259 44 P C -0.572 176.775 177.300 0.078 0.000 1.155 44 P CA 0.052 63.185 63.100 0.055 0.000 0.759 44 P CB 0.159 31.889 31.700 0.050 0.000 0.753 45 A N 2.964 125.822 122.820 0.064 0.000 2.366 45 A HA 0.560 4.880 4.320 0.000 0.000 0.249 45 A C -0.033 177.592 177.584 0.069 0.000 1.084 45 A CA -0.009 52.067 52.037 0.065 0.000 0.794 45 A CB 0.471 19.503 19.000 0.054 0.000 1.034 45 A HN 0.399 nan 8.150 nan 0.000 0.491 46 V N 0.641 120.594 119.914 0.064 0.000 3.253 46 V HA 0.756 4.876 4.120 0.000 0.000 0.300 46 V C -0.718 175.406 176.094 0.050 0.000 1.398 46 V CA -0.860 61.480 62.300 0.066 0.000 1.067 46 V CB 2.391 34.262 31.823 0.079 0.000 1.102 46 V HN 1.267 nan 8.190 nan 0.000 0.455 47 R N 0.901 121.429 120.500 0.047 0.000 2.709 47 R HA 0.665 5.005 4.340 0.000 0.000 0.270 47 R C -1.850 174.469 176.300 0.032 0.000 1.038 47 R CA -1.178 54.943 56.100 0.035 0.000 0.872 47 R CB 2.128 32.447 30.300 0.031 0.000 1.259 47 R HN 0.673 nan 8.270 nan 0.000 0.473 48 K N 0.000 120.415 120.400 0.025 0.000 2.780 48 K HA 0.000 4.320 4.320 0.000 0.000 0.191 48 K CA 0.000 56.300 56.287 0.021 0.000 0.838 48 K CB 0.000 32.511 32.500 0.019 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543