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 2x9u_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 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.922 122.330 120.400 0.013 0.000 2.402 2 K HA 0.248 4.568 4.320 -0.000 0.000 0.285 2 K C -0.530 176.084 176.600 0.024 0.000 1.054 2 K CA -0.151 56.144 56.287 0.013 0.000 1.001 2 K CB 0.530 33.033 32.500 0.005 0.000 0.946 2 K HN 0.465 nan 8.250 nan 0.000 0.473 3 R N 1.433 121.955 120.500 0.036 0.000 2.584 3 R HA 0.076 4.416 4.340 -0.000 0.000 0.253 3 R C 1.585 177.926 176.300 0.069 0.000 1.251 3 R CA 0.110 56.244 56.100 0.056 0.000 1.129 3 R CB -0.245 30.101 30.300 0.077 0.000 1.239 3 R HN 0.808 nan 8.270 nan 0.000 0.595 4 T N -3.128 111.487 114.554 0.102 0.000 2.942 4 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 4 T C 0.816 175.642 174.700 0.210 0.000 1.062 4 T CA 0.144 62.321 62.100 0.127 0.000 1.139 4 T CB 0.070 69.014 68.868 0.127 0.000 0.883 4 T HN 0.573 nan 8.240 nan 0.000 0.468 5 W N 3.240 124.547 121.300 0.011 0.000 2.433 5 W HA 0.317 4.977 4.660 0.000 0.000 0.331 5 W C -0.981 175.546 176.519 0.014 0.000 1.110 5 W CA -0.810 56.543 57.345 0.014 0.000 1.450 5 W CB 0.421 29.888 29.460 0.011 0.000 1.348 5 W HN 0.141 nan 8.180 nan 0.000 0.415 6 Q N 7.654 127.120 119.800 -0.556 0.000 2.721 6 Q HA 0.194 4.533 4.340 -0.000 0.000 0.257 6 Q C -1.923 173.570 176.000 -0.845 0.000 1.070 6 Q CA -1.669 53.812 55.803 -0.536 0.000 0.910 6 Q CB 0.538 29.115 28.738 -0.269 0.000 1.163 6 Q HN 0.390 nan 8.270 nan 0.000 0.501 7 P HA -0.103 nan 4.420 nan 0.000 0.263 7 P C -0.472 176.590 177.300 -0.398 0.000 1.168 7 P CA 0.421 63.004 63.100 -0.861 0.000 0.759 7 P CB 0.535 32.021 31.700 -0.356 0.000 0.782 8 N N 1.654 120.187 118.700 -0.278 0.000 2.572 8 N HA 0.147 4.887 4.740 -0.000 0.000 0.287 8 N C 1.032 176.513 175.510 -0.048 0.000 1.136 8 N CA -0.761 52.207 53.050 -0.136 0.000 0.900 8 N CB 1.159 39.561 38.487 -0.141 0.000 1.484 8 N HN 0.078 nan 8.380 nan 0.000 0.526 9 R N 1.605 122.099 120.500 -0.009 0.000 2.081 9 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 9 R C 1.929 178.246 176.300 0.029 0.000 1.131 9 R CA 0.962 57.081 56.100 0.031 0.000 0.960 9 R CB -0.136 30.183 30.300 0.031 0.000 0.856 9 R HN 0.552 nan 8.270 nan 0.000 0.436 10 R N 1.563 122.068 120.500 0.007 0.000 2.073 10 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 10 R C 2.188 178.489 176.300 0.003 0.000 1.134 10 R CA 1.818 57.922 56.100 0.006 0.000 0.952 10 R CB -0.080 30.217 30.300 -0.005 0.000 0.850 10 R HN -0.077 nan 8.270 nan 0.000 0.433 11 K N 1.029 121.422 120.400 -0.012 0.000 2.044 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 11 K C 2.094 178.694 176.600 0.000 0.000 1.049 11 K CA 1.997 58.270 56.287 -0.023 0.000 0.927 11 K CB -0.366 32.107 32.500 -0.045 0.000 0.713 11 K HN 0.134 nan 8.250 nan 0.000 0.443 12 R N -0.470 120.067 120.500 0.061 0.000 2.096 12 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 12 R C 2.066 178.444 176.300 0.131 0.000 1.127 12 R CA 1.424 57.624 56.100 0.167 0.000 0.968 12 R CB -0.411 30.023 30.300 0.223 0.000 0.861 12 R HN 0.322 nan 8.270 nan 0.000 0.440 13 A N 1.186 124.056 122.820 0.083 0.000 1.855 13 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 13 A C 1.804 179.415 177.584 0.045 0.000 1.191 13 A CA 1.508 53.591 52.037 0.075 0.000 0.613 13 A CB -0.285 18.751 19.000 0.059 0.000 0.829 13 A HN 0.312 nan 8.150 nan 0.000 0.442 14 K N -0.626 119.780 120.400 0.010 0.000 2.504 14 K HA 0.004 4.323 4.320 -0.000 0.000 0.195 14 K C 1.359 177.923 176.600 -0.060 0.000 1.036 14 K CA 1.285 57.563 56.287 -0.015 0.000 0.984 14 K CB -0.073 32.416 32.500 -0.017 0.000 0.788 14 K HN 0.482 nan 8.250 nan 0.000 0.488 15 T N -0.460 114.021 114.554 -0.121 0.000 3.053 15 T HA 0.039 4.389 4.350 -0.000 0.000 0.236 15 T C 1.207 175.732 174.700 -0.292 0.000 0.996 15 T CA 0.450 62.380 62.100 -0.283 0.000 1.185 15 T CB 0.080 68.639 68.868 -0.514 0.000 0.892 15 T HN 0.239 nan 8.240 nan 0.000 0.432 16 H N 0.710 119.811 119.070 0.052 0.000 2.586 16 H HA 0.391 4.947 4.556 -0.000 0.000 0.273 16 H C 1.368 176.732 175.328 0.061 0.000 0.997 16 H CA -0.271 55.808 56.048 0.051 0.000 1.177 16 H CB -0.309 29.492 29.762 0.065 0.000 1.471 16 H HN 0.305 nan 8.280 nan 0.000 0.538 17 G N 0.276 109.159 108.800 0.139 0.000 2.690 17 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.239 17 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.239 17 G C 0.727 175.716 174.900 0.147 0.000 1.233 17 G CA -0.352 44.836 45.100 0.145 0.000 0.847 17 G HN 0.245 nan 8.290 nan 0.000 0.588 18 F N 0.600 120.580 119.950 0.050 0.000 2.075 18 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 18 F C 2.932 178.750 175.800 0.031 0.000 1.113 18 F CA 1.793 59.818 58.000 0.040 0.000 1.218 18 F CB -0.059 38.962 39.000 0.035 0.000 0.984 18 F HN 0.433 nan 8.300 nan 0.000 0.472 19 R N 0.214 120.796 120.500 0.138 0.000 2.117 19 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 19 R C 2.389 178.643 176.300 -0.076 0.000 1.143 19 R CA 1.356 57.469 56.100 0.023 0.000 0.968 19 R CB -0.918 29.444 30.300 0.103 0.000 0.863 19 R HN 0.435 nan 8.270 nan 0.000 0.444 20 A N 0.962 123.757 122.820 -0.042 0.000 1.930 20 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 20 A C 2.006 179.535 177.584 -0.091 0.000 1.175 20 A CA 0.896 52.902 52.037 -0.051 0.000 0.627 20 A CB -0.199 18.785 19.000 -0.026 0.000 0.815 20 A HN 0.088 nan 8.150 nan 0.000 0.443 21 R N -0.896 119.525 120.500 -0.131 0.000 2.120 21 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 21 R C 1.985 178.156 176.300 -0.214 0.000 1.123 21 R CA 1.170 57.179 56.100 -0.151 0.000 0.975 21 R CB -0.538 29.665 30.300 -0.163 0.000 0.866 21 R HN 0.471 nan 8.270 nan 0.000 0.446 22 M N 0.068 119.470 119.600 -0.330 0.000 2.175 22 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 22 M C 2.119 178.333 176.300 -0.144 0.000 1.063 22 M CA 1.377 56.504 55.300 -0.288 0.000 1.119 22 M CB -0.724 31.653 32.600 -0.371 0.000 1.377 22 M HN 0.064 nan 8.290 nan 0.000 0.415 23 R N -0.579 119.857 120.500 -0.106 0.000 2.091 23 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 23 R C 1.143 177.413 176.300 -0.051 0.000 1.136 23 R CA 1.249 57.312 56.100 -0.062 0.000 0.959 23 R CB -0.547 29.725 30.300 -0.046 0.000 0.856 23 R HN 0.307 nan 8.270 nan 0.000 0.437 24 T N 1.202 115.724 114.554 -0.054 0.000 2.856 24 T HA 0.135 4.485 4.350 -0.000 0.000 0.292 24 T C -1.638 173.039 174.700 -0.039 0.000 0.980 24 T CA -2.281 59.795 62.100 -0.039 0.000 1.091 24 T CB 1.430 70.278 68.868 -0.033 0.000 0.936 24 T HN -0.017 nan 8.240 nan 0.000 0.503 25 P HA -0.028 nan 4.420 nan 0.000 0.216 25 P C 1.537 178.824 177.300 -0.022 0.000 1.150 25 P CA 1.380 64.466 63.100 -0.023 0.000 0.837 25 P CB -0.257 31.433 31.700 -0.016 0.000 0.786 26 G N 0.073 108.863 108.800 -0.018 0.000 2.408 26 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 26 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 26 G C 1.900 176.789 174.900 -0.018 0.000 1.150 26 G CA 0.875 45.967 45.100 -0.013 0.000 0.776 26 G HN 0.388 nan 8.290 nan 0.000 0.542 27 G N 0.395 109.178 108.800 -0.029 0.000 2.408 27 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 27 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 27 G C 1.896 176.761 174.900 -0.058 0.000 1.150 27 G CA 0.625 45.701 45.100 -0.041 0.000 0.776 27 G HN 0.411 nan 8.290 nan 0.000 0.542 28 R N -0.023 120.439 120.500 -0.063 0.000 2.105 28 R HA -0.034 4.306 4.340 -0.000 0.000 0.239 28 R C 2.493 178.774 176.300 -0.032 0.000 1.135 28 R CA 1.053 57.115 56.100 -0.064 0.000 0.967 28 R CB -0.073 30.197 30.300 -0.051 0.000 0.861 28 R HN 0.104 nan 8.270 nan 0.000 0.442 29 K N 0.330 120.718 120.400 -0.020 0.000 2.148 29 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 29 K C 2.050 178.649 176.600 -0.001 0.000 1.050 29 K CA 0.756 57.039 56.287 -0.007 0.000 0.942 29 K CB -0.321 32.176 32.500 -0.005 0.000 0.724 29 K HN 0.047 nan 8.250 nan 0.000 0.446 30 V N 1.869 121.781 119.914 -0.004 0.000 2.237 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 30 V C 2.480 178.584 176.094 0.017 0.000 1.046 30 V CA 1.503 63.807 62.300 0.007 0.000 1.007 30 V CB -0.468 31.360 31.823 0.008 0.000 0.638 30 V HN 0.193 nan 8.190 nan 0.000 0.445 31 L N 0.019 121.248 121.223 0.011 0.000 2.021 31 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 31 L C 2.626 179.525 176.870 0.047 0.000 1.074 31 L CA 2.472 57.336 54.840 0.040 0.000 0.760 31 L CB -0.771 41.299 42.059 0.019 0.000 0.889 31 L HN 0.390 nan 8.230 nan 0.000 0.433 32 K N 0.375 120.792 120.400 0.028 0.000 2.020 32 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 32 K C 2.342 178.960 176.600 0.030 0.000 1.050 32 K CA 1.718 58.022 56.287 0.030 0.000 0.929 32 K CB -0.161 32.349 32.500 0.017 0.000 0.714 32 K HN 0.113 nan 8.250 nan 0.000 0.443 33 R N 0.297 120.811 120.500 0.023 0.000 2.083 33 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 33 R C 2.568 178.884 176.300 0.027 0.000 1.137 33 R CA 1.829 57.942 56.100 0.021 0.000 0.951 33 R CB -0.066 30.242 30.300 0.014 0.000 0.851 33 R HN 0.238 nan 8.270 nan 0.000 0.434 34 R N -0.419 120.102 120.500 0.035 0.000 2.066 34 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 34 R C 2.439 178.773 176.300 0.056 0.000 1.131 34 R CA 1.314 57.440 56.100 0.043 0.000 0.955 34 R CB -0.179 30.153 30.300 0.053 0.000 0.851 34 R HN 0.179 nan 8.270 nan 0.000 0.432 35 R N 0.360 120.897 120.500 0.063 0.000 2.091 35 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 35 R C 2.308 178.641 176.300 0.056 0.000 1.136 35 R CA 1.341 57.481 56.100 0.067 0.000 0.959 35 R CB -0.237 30.103 30.300 0.067 0.000 0.856 35 R HN 0.291 nan 8.270 nan 0.000 0.437 36 Q N 0.775 120.601 119.800 0.044 0.000 2.437 36 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 36 Q C 1.512 177.534 176.000 0.035 0.000 0.972 36 Q CA 1.202 57.026 55.803 0.036 0.000 0.903 36 Q CB 0.175 28.930 28.738 0.027 0.000 0.967 36 Q HN 0.204 nan 8.270 nan 0.000 0.486 37 K N -1.357 119.066 120.400 0.039 0.000 2.352 37 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 37 K C 0.512 177.144 176.600 0.054 0.000 1.038 37 K CA 0.774 57.082 56.287 0.034 0.000 1.023 37 K CB 0.394 32.907 32.500 0.021 0.000 0.840 37 K HN 0.263 nan 8.250 nan 0.000 0.519 38 G N 2.356 111.203 108.800 0.077 0.000 2.165 38 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 38 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 38 G C -0.532 174.484 174.900 0.193 0.000 1.035 38 G CA -0.310 44.867 45.100 0.127 0.000 0.744 38 G HN 0.122 nan 8.290 nan 0.000 0.501 39 R N -0.952 119.634 120.500 0.144 0.000 2.590 39 R HA 0.188 4.528 4.340 -0.000 0.000 0.274 39 R C 1.068 177.561 176.300 0.322 0.000 1.061 39 R CA -0.340 55.848 56.100 0.145 0.000 1.081 39 R CB 0.296 30.643 30.300 0.077 0.000 0.984 39 R HN 0.330 nan 8.270 nan 0.000 0.448 40 W N 1.645 122.946 121.300 0.003 0.000 2.519 40 W HA 0.047 4.707 4.660 -0.000 0.000 0.266 40 W C 0.545 177.066 176.519 0.004 0.000 1.253 40 W CA 0.218 57.563 57.345 0.001 0.000 1.274 40 W CB -0.111 29.347 29.460 -0.003 0.000 1.114 40 W HN 0.223 nan 8.180 nan 0.000 0.596 41 R N 0.310 120.944 120.500 0.223 0.000 2.513 41 R HA 0.318 4.658 4.340 -0.000 0.000 0.301 41 R C 0.808 177.174 176.300 0.109 0.000 0.968 41 R CA -0.421 55.760 56.100 0.136 0.000 0.872 41 R CB 1.775 32.135 30.300 0.101 0.000 1.177 41 R HN -0.087 nan 8.270 nan 0.000 0.444 42 L N 0.393 121.686 121.223 0.117 0.000 2.408 42 L HA 0.196 4.536 4.340 -0.000 0.000 0.215 42 L C 0.413 177.363 176.870 0.133 0.000 1.081 42 L CA 0.810 55.728 54.840 0.129 0.000 0.840 42 L CB 0.515 42.680 42.059 0.178 0.000 1.002 42 L HN 0.533 nan 8.230 nan 0.000 0.468 43 T N -0.131 114.509 114.554 0.143 0.000 2.912 43 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 43 T C -2.397 172.362 174.700 0.099 0.000 1.030 43 T CA -1.118 61.069 62.100 0.145 0.000 1.020 43 T CB 2.216 71.209 68.868 0.209 0.000 1.056 43 T HN -0.201 nan 8.240 nan 0.000 0.480 44 P HA 0.346 nan 4.420 nan 0.000 0.268 44 P C -1.218 176.130 177.300 0.079 0.000 1.204 44 P CA -0.321 62.812 63.100 0.056 0.000 0.768 44 P CB 0.364 32.091 31.700 0.046 0.000 0.842 45 A N 3.100 125.957 122.820 0.061 0.000 2.409 45 A HA 0.538 4.858 4.320 -0.000 0.000 0.262 45 A C -0.176 177.454 177.584 0.076 0.000 1.113 45 A CA 0.068 52.144 52.037 0.065 0.000 0.790 45 A CB -0.011 19.020 19.000 0.053 0.000 1.046 45 A HN 0.389 nan 8.150 nan 0.000 0.496 46 V N 2.249 122.209 119.914 0.076 0.000 3.232 46 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 46 V C -0.366 175.765 176.094 0.062 0.000 1.311 46 V CA -0.973 61.376 62.300 0.082 0.000 1.061 46 V CB 2.245 34.128 31.823 0.101 0.000 1.085 46 V HN 1.231 nan 8.190 nan 0.000 0.447 47 R N 1.015 121.549 120.500 0.057 0.000 2.764 47 R HA 0.874 5.214 4.340 -0.000 0.000 0.270 47 R C -1.413 174.909 176.300 0.037 0.000 1.014 47 R CA -1.106 55.019 56.100 0.042 0.000 0.904 47 R CB 2.433 32.755 30.300 0.037 0.000 1.236 47 R HN 0.800 nan 8.270 nan 0.000 0.466 48 K N -0.843 119.575 120.400 0.029 0.000 2.439 48 K HA 0.965 5.285 4.320 -0.000 0.000 0.260 48 K C -0.889 175.722 176.600 0.018 0.000 1.032 48 K CA -0.909 55.392 56.287 0.023 0.000 0.882 48 K CB 1.974 34.487 32.500 0.022 0.000 1.420 48 K HN 1.001 nan 8.250 nan 0.000 0.455 49 R N 0.000 120.509 120.500 0.015 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