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 3mrz_1_4 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.115 122.521 120.400 0.010 0.000 2.402 2 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 2 K C -0.399 176.213 176.600 0.019 0.000 1.082 2 K CA -0.149 56.143 56.287 0.008 0.000 1.080 2 K CB 0.154 32.656 32.500 0.002 0.000 0.899 2 K HN 0.347 nan 8.250 nan 0.000 0.469 3 R N 1.018 121.535 120.500 0.028 0.000 2.543 3 R HA 0.032 4.372 4.340 -0.000 0.000 0.268 3 R C 1.553 177.896 176.300 0.071 0.000 1.067 3 R CA -0.269 55.863 56.100 0.054 0.000 1.142 3 R CB 0.656 31.000 30.300 0.074 0.000 1.110 3 R HN 0.671 nan 8.270 nan 0.000 0.549 4 T N -0.157 114.460 114.554 0.104 0.000 3.007 4 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 4 T C 0.112 174.950 174.700 0.230 0.000 1.107 4 T CA 0.669 62.847 62.100 0.132 0.000 1.118 4 T CB 0.069 69.008 68.868 0.118 0.000 0.889 4 T HN 0.534 nan 8.240 nan 0.000 0.506 5 W N 2.581 123.884 121.300 0.005 0.000 2.394 5 W HA 0.399 5.059 4.660 0.000 0.000 0.312 5 W C -1.296 175.227 176.519 0.007 0.000 0.981 5 W CA -0.953 56.395 57.345 0.005 0.000 1.519 5 W CB 0.682 30.142 29.460 0.001 0.000 1.304 5 W HN 0.048 nan 8.180 nan 0.000 0.412 6 Q N 5.529 125.029 119.800 -0.500 0.000 2.466 6 Q HA 0.279 4.619 4.340 -0.000 0.000 0.242 6 Q C -2.027 173.445 176.000 -0.880 0.000 1.046 6 Q CA -1.680 53.789 55.803 -0.557 0.000 0.841 6 Q CB 1.205 29.784 28.738 -0.266 0.000 1.193 6 Q HN 0.302 nan 8.270 nan 0.000 0.508 7 P HA 0.081 nan 4.420 nan 0.000 0.268 7 P C -0.497 176.547 177.300 -0.426 0.000 1.208 7 P CA 0.041 62.575 63.100 -0.944 0.000 0.777 7 P CB 0.533 31.970 31.700 -0.438 0.000 0.875 8 N N 0.138 118.682 118.700 -0.261 0.000 2.648 8 N HA 0.127 4.867 4.740 -0.000 0.000 0.272 8 N C 0.700 176.199 175.510 -0.018 0.000 1.118 8 N CA -0.594 52.388 53.050 -0.113 0.000 0.973 8 N CB 0.852 39.273 38.487 -0.110 0.000 1.565 8 N HN 0.046 nan 8.380 nan 0.000 0.542 9 R N 1.503 122.006 120.500 0.006 0.000 2.080 9 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 9 R C 1.930 178.260 176.300 0.049 0.000 1.137 9 R CA 1.471 57.597 56.100 0.043 0.000 0.943 9 R CB -0.138 30.183 30.300 0.034 0.000 0.846 9 R HN 0.547 nan 8.270 nan 0.000 0.431 10 R N 1.245 121.762 120.500 0.028 0.000 2.083 10 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 10 R C 2.210 178.534 176.300 0.040 0.000 1.137 10 R CA 2.015 58.133 56.100 0.029 0.000 0.951 10 R CB -0.109 30.199 30.300 0.013 0.000 0.851 10 R HN -0.081 nan 8.270 nan 0.000 0.434 11 K N 0.664 121.084 120.400 0.035 0.000 2.009 11 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 11 K C 2.094 178.757 176.600 0.105 0.000 1.049 11 K CA 2.117 58.432 56.287 0.048 0.000 0.929 11 K CB -0.367 32.152 32.500 0.032 0.000 0.714 11 K HN 0.114 nan 8.250 nan 0.000 0.440 12 R N -0.321 120.273 120.500 0.157 0.000 2.097 12 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 12 R C 2.140 178.575 176.300 0.226 0.000 1.135 12 R CA 2.009 58.270 56.100 0.268 0.000 0.934 12 R CB -0.754 29.688 30.300 0.236 0.000 0.846 12 R HN 0.344 nan 8.270 nan 0.000 0.431 13 A N -0.031 122.875 122.820 0.144 0.000 2.067 13 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 13 A C 1.962 179.600 177.584 0.090 0.000 1.158 13 A CA 1.426 53.535 52.037 0.120 0.000 0.661 13 A CB -0.269 18.786 19.000 0.092 0.000 0.801 13 A HN 0.343 nan 8.150 nan 0.000 0.452 14 K N -0.813 119.625 120.400 0.063 0.000 2.379 14 K HA -0.016 4.304 4.320 -0.000 0.000 0.194 14 K C 1.402 177.989 176.600 -0.021 0.000 1.031 14 K CA 1.252 57.554 56.287 0.025 0.000 1.037 14 K CB 0.158 32.669 32.500 0.018 0.000 0.824 14 K HN 0.582 nan 8.250 nan 0.000 0.516 15 T N -3.525 110.990 114.554 -0.065 0.000 3.043 15 T HA 0.145 4.495 4.350 -0.000 0.000 0.272 15 T C 0.774 175.187 174.700 -0.479 0.000 0.990 15 T CA -0.321 61.627 62.100 -0.254 0.000 0.897 15 T CB 0.144 68.821 68.868 -0.319 0.000 1.111 15 T HN 0.117 nan 8.240 nan 0.000 0.529 16 H N -0.063 119.036 119.070 0.049 0.000 3.540 16 H HA 0.387 4.943 4.556 -0.000 0.000 0.259 16 H C 1.260 176.621 175.328 0.055 0.000 1.197 16 H CA -0.302 55.774 56.048 0.046 0.000 1.136 16 H CB 0.585 30.382 29.762 0.058 0.000 1.605 16 H HN 0.476 nan 8.280 nan 0.000 0.657 17 G N 0.095 108.981 108.800 0.144 0.000 2.636 17 G HA2 0.052 4.012 3.960 -0.000 0.000 0.246 17 G HA3 0.052 4.012 3.960 -0.000 0.000 0.246 17 G C 0.709 175.701 174.900 0.153 0.000 1.216 17 G CA -0.394 44.797 45.100 0.152 0.000 0.854 17 G HN 0.253 nan 8.290 nan 0.000 0.572 18 F N 0.450 120.429 119.950 0.048 0.000 2.161 18 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 18 F C 2.696 178.512 175.800 0.027 0.000 1.089 18 F CA 1.389 59.411 58.000 0.037 0.000 1.282 18 F CB 0.245 39.264 39.000 0.033 0.000 1.010 18 F HN 0.293 nan 8.300 nan 0.000 0.485 19 R N 0.655 121.327 120.500 0.287 0.000 2.075 19 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 19 R C 2.369 178.698 176.300 0.048 0.000 1.126 19 R CA 1.327 57.535 56.100 0.179 0.000 0.963 19 R CB -1.297 29.090 30.300 0.144 0.000 0.858 19 R HN 0.411 nan 8.270 nan 0.000 0.435 20 A N 1.026 123.863 122.820 0.028 0.000 1.930 20 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 20 A C 2.154 179.708 177.584 -0.051 0.000 1.175 20 A CA 0.872 52.901 52.037 -0.013 0.000 0.627 20 A CB -0.256 18.733 19.000 -0.020 0.000 0.815 20 A HN 0.113 nan 8.150 nan 0.000 0.443 21 R N -0.812 119.639 120.500 -0.083 0.000 2.081 21 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 21 R C 1.944 178.144 176.300 -0.166 0.000 1.131 21 R CA 1.319 57.342 56.100 -0.129 0.000 0.960 21 R CB -0.579 29.614 30.300 -0.179 0.000 0.856 21 R HN 0.464 nan 8.270 nan 0.000 0.436 22 M N -0.077 119.389 119.600 -0.224 0.000 2.394 22 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 22 M C 2.120 178.369 176.300 -0.085 0.000 1.073 22 M CA 0.933 56.120 55.300 -0.189 0.000 1.111 22 M CB -0.647 31.831 32.600 -0.202 0.000 1.401 22 M HN 0.108 nan 8.290 nan 0.000 0.448 23 R N -0.278 120.186 120.500 -0.059 0.000 2.062 23 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 23 R C 0.839 177.119 176.300 -0.033 0.000 1.136 23 R CA 1.207 57.288 56.100 -0.031 0.000 0.948 23 R CB -0.159 30.129 30.300 -0.020 0.000 0.845 23 R HN 0.200 nan 8.270 nan 0.000 0.430 24 T N 0.717 115.247 114.554 -0.040 0.000 2.897 24 T HA 0.190 4.540 4.350 -0.000 0.000 0.294 24 T C -1.795 172.884 174.700 -0.036 0.000 1.004 24 T CA -2.147 59.933 62.100 -0.033 0.000 1.106 24 T CB 1.542 70.390 68.868 -0.032 0.000 0.949 24 T HN 0.128 nan 8.240 nan 0.000 0.520 25 P HA 0.023 nan 4.420 nan 0.000 0.218 25 P C 1.430 178.714 177.300 -0.026 0.000 1.149 25 P CA 1.040 64.126 63.100 -0.024 0.000 0.817 25 P CB -0.153 31.537 31.700 -0.017 0.000 0.785 26 G N -0.104 108.682 108.800 -0.024 0.000 2.430 26 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 26 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 26 G C 1.806 176.689 174.900 -0.028 0.000 1.146 26 G CA 0.724 45.811 45.100 -0.022 0.000 0.793 26 G HN 0.363 nan 8.290 nan 0.000 0.537 27 G N 0.893 109.670 108.800 -0.038 0.000 2.404 27 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 27 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 27 G C 1.899 176.755 174.900 -0.073 0.000 1.174 27 G CA 0.549 45.617 45.100 -0.052 0.000 0.780 27 G HN 0.423 nan 8.290 nan 0.000 0.537 28 R N 0.101 120.554 120.500 -0.079 0.000 2.120 28 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 28 R C 2.473 178.737 176.300 -0.060 0.000 1.123 28 R CA 0.899 56.944 56.100 -0.091 0.000 0.975 28 R CB -0.196 30.059 30.300 -0.074 0.000 0.866 28 R HN 0.119 nan 8.270 nan 0.000 0.446 29 K N 0.883 121.259 120.400 -0.041 0.000 2.103 29 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 29 K C 1.996 178.582 176.600 -0.024 0.000 1.048 29 K CA 1.211 57.483 56.287 -0.026 0.000 0.930 29 K CB -0.170 32.318 32.500 -0.019 0.000 0.716 29 K HN 0.073 nan 8.250 nan 0.000 0.444 30 V N 1.730 121.627 119.914 -0.029 0.000 2.490 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 30 V C 2.447 178.527 176.094 -0.023 0.000 1.061 30 V CA 1.082 63.370 62.300 -0.021 0.000 1.064 30 V CB -0.376 31.436 31.823 -0.018 0.000 0.670 30 V HN 0.197 nan 8.190 nan 0.000 0.461 31 L N 0.315 121.511 121.223 -0.045 0.000 2.017 31 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 31 L C 2.466 179.331 176.870 -0.008 0.000 1.073 31 L CA 2.283 57.099 54.840 -0.040 0.000 0.745 31 L CB -1.271 40.731 42.059 -0.095 0.000 0.894 31 L HN 0.436 nan 8.230 nan 0.000 0.432 32 K N 0.071 120.464 120.400 -0.012 0.000 2.009 32 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 32 K C 2.239 178.844 176.600 0.007 0.000 1.049 32 K CA 1.487 57.775 56.287 0.001 0.000 0.929 32 K CB 0.011 32.509 32.500 -0.003 0.000 0.714 32 K HN 0.188 nan 8.250 nan 0.000 0.440 33 R N 0.022 120.523 120.500 0.003 0.000 2.082 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 33 R C 2.507 178.815 176.300 0.012 0.000 1.136 33 R CA 1.295 57.398 56.100 0.005 0.000 0.935 33 R CB -0.424 29.876 30.300 0.000 0.000 0.842 33 R HN 0.146 nan 8.270 nan 0.000 0.430 34 R N 0.873 121.381 120.500 0.014 0.000 2.096 34 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 34 R C 2.213 178.539 176.300 0.043 0.000 1.139 34 R CA 1.442 57.558 56.100 0.027 0.000 0.952 34 R CB -0.607 29.712 30.300 0.031 0.000 0.854 34 R HN 0.294 nan 8.270 nan 0.000 0.436 35 R N 0.283 120.809 120.500 0.044 0.000 2.075 35 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 35 R C 2.374 178.703 176.300 0.048 0.000 1.126 35 R CA 1.503 57.637 56.100 0.055 0.000 0.963 35 R CB -0.186 30.145 30.300 0.052 0.000 0.858 35 R HN 0.352 nan 8.270 nan 0.000 0.435 36 Q N 0.829 120.649 119.800 0.033 0.000 2.119 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 36 Q C 1.988 178.005 176.000 0.029 0.000 0.972 36 Q CA 1.602 57.422 55.803 0.028 0.000 0.847 36 Q CB 0.059 28.808 28.738 0.018 0.000 0.903 36 Q HN 0.134 nan 8.270 nan 0.000 0.433 37 K N -0.869 119.547 120.400 0.026 0.000 2.097 37 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 37 K C 0.607 177.228 176.600 0.035 0.000 1.050 37 K CA 1.271 57.570 56.287 0.020 0.000 0.938 37 K CB -0.038 32.466 32.500 0.007 0.000 0.718 37 K HN 0.419 nan 8.250 nan 0.000 0.442 38 G N 1.423 110.259 108.800 0.060 0.000 2.173 38 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.174 38 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.174 38 G C -0.619 174.368 174.900 0.144 0.000 1.025 38 G CA -0.389 44.774 45.100 0.106 0.000 0.706 38 G HN 0.113 nan 8.290 nan 0.000 0.499 39 R N -0.847 119.715 120.500 0.103 0.000 2.679 39 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 39 R C 1.014 177.482 176.300 0.280 0.000 1.044 39 R CA -0.423 55.736 56.100 0.099 0.000 1.105 39 R CB 0.214 30.548 30.300 0.057 0.000 0.989 39 R HN 0.333 nan 8.270 nan 0.000 0.447 40 W N 1.521 122.827 121.300 0.010 0.000 2.800 40 W HA 0.068 4.728 4.660 -0.000 0.000 0.249 40 W C 0.331 176.861 176.519 0.018 0.000 1.294 40 W CA 0.187 57.539 57.345 0.012 0.000 1.402 40 W CB 0.028 29.492 29.460 0.006 0.000 1.126 40 W HN 0.215 nan 8.180 nan 0.000 0.652 41 R N 0.632 121.268 120.500 0.228 0.000 2.545 41 R HA 0.209 4.549 4.340 -0.000 0.000 0.289 41 R C 0.820 177.191 176.300 0.117 0.000 1.327 41 R CA -0.328 55.863 56.100 0.151 0.000 1.040 41 R CB 0.712 31.086 30.300 0.124 0.000 1.176 41 R HN -0.076 nan 8.270 nan 0.000 0.518 42 L N 0.300 121.601 121.223 0.131 0.000 2.353 42 L HA -0.034 4.306 4.340 -0.000 0.000 0.220 42 L C 0.903 177.842 176.870 0.116 0.000 1.133 42 L CA 1.232 56.145 54.840 0.122 0.000 0.798 42 L CB -0.169 41.986 42.059 0.160 0.000 0.922 42 L HN 0.475 nan 8.230 nan 0.000 0.445 43 T N -1.187 113.444 114.554 0.128 0.000 2.982 43 T HA 0.402 4.752 4.350 -0.000 0.000 0.321 43 T C -2.626 172.133 174.700 0.099 0.000 1.229 43 T CA -1.223 60.951 62.100 0.124 0.000 1.044 43 T CB 1.810 70.789 68.868 0.185 0.000 1.184 43 T HN -0.272 nan 8.240 nan 0.000 0.477 44 P HA 0.353 nan 4.420 nan 0.000 0.261 44 P C -0.741 176.604 177.300 0.074 0.000 1.173 44 P CA -0.122 63.008 63.100 0.051 0.000 0.760 44 P CB 0.222 31.938 31.700 0.027 0.000 0.783 45 A N 2.945 125.803 122.820 0.063 0.000 2.351 45 A HA 0.484 4.804 4.320 -0.000 0.000 0.257 45 A C -0.393 177.233 177.584 0.070 0.000 1.087 45 A CA -0.135 51.941 52.037 0.064 0.000 0.798 45 A CB 0.436 19.469 19.000 0.056 0.000 1.033 45 A HN 0.381 nan 8.150 nan 0.000 0.488 46 V N 3.071 123.024 119.914 0.064 0.000 2.577 46 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 46 V C -0.133 175.990 176.094 0.048 0.000 1.052 46 V CA -0.468 61.871 62.300 0.065 0.000 0.891 46 V CB 1.479 33.346 31.823 0.073 0.000 1.017 46 V HN 0.918 nan 8.190 nan 0.000 0.436 47 R N 3.950 124.477 120.500 0.045 0.000 3.171 47 R HA 0.624 4.964 4.340 -0.000 0.000 0.241 47 R C -0.190 176.127 176.300 0.029 0.000 1.421 47 R CA -0.190 55.930 56.100 0.033 0.000 1.444 47 R CB 0.624 30.943 30.300 0.032 0.000 1.247 47 R HN 0.720 nan 8.270 nan 0.000 0.636 48 K N 0.000 120.415 120.400 0.026 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.299 56.287 0.020 0.000 0.838 48 K CB 0.000 32.512 32.500 0.020 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543