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 2xqe_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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.637 123.044 120.400 0.012 0.000 2.436 2 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 2 K C -0.521 176.093 176.600 0.023 0.000 1.044 2 K CA 0.034 56.328 56.287 0.012 0.000 1.028 2 K CB 0.627 33.129 32.500 0.004 0.000 0.919 2 K HN 0.490 nan 8.250 nan 0.000 0.474 3 R N 1.626 122.147 120.500 0.035 0.000 2.553 3 R HA 0.075 4.415 4.340 -0.000 0.000 0.263 3 R C 1.556 177.900 176.300 0.074 0.000 1.066 3 R CA -0.067 56.067 56.100 0.058 0.000 1.135 3 R CB 0.372 30.719 30.300 0.079 0.000 1.148 3 R HN 0.914 nan 8.270 nan 0.000 0.558 4 T N -2.133 112.482 114.554 0.101 0.000 2.803 4 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 4 T C 0.573 175.398 174.700 0.210 0.000 1.052 4 T CA 0.626 62.804 62.100 0.129 0.000 1.136 4 T CB -0.002 68.942 68.868 0.126 0.000 0.864 4 T HN 0.584 nan 8.240 nan 0.000 0.467 5 W N 2.293 123.598 121.300 0.009 0.000 2.342 5 W HA 0.398 5.058 4.660 0.000 0.000 0.310 5 W C -0.903 175.623 176.519 0.011 0.000 1.128 5 W CA -0.953 56.398 57.345 0.010 0.000 1.322 5 W CB 0.672 30.135 29.460 0.006 0.000 1.251 5 W HN 0.169 nan 8.180 nan 0.000 0.439 6 Q N 7.584 127.049 119.800 -0.559 0.000 2.851 6 Q HA 0.178 4.518 4.340 -0.000 0.000 0.331 6 Q C -1.989 173.552 176.000 -0.765 0.000 0.979 6 Q CA -1.673 53.817 55.803 -0.523 0.000 0.955 6 Q CB 0.526 29.110 28.738 -0.257 0.000 1.298 6 Q HN 0.397 nan 8.270 nan 0.000 0.432 7 P HA -0.159 nan 4.420 nan 0.000 0.257 7 P C -0.445 176.617 177.300 -0.397 0.000 1.144 7 P CA 0.708 63.278 63.100 -0.882 0.000 0.761 7 P CB 0.277 31.701 31.700 -0.460 0.000 0.734 8 N N 2.622 121.149 118.700 -0.288 0.000 2.500 8 N HA 0.135 4.875 4.740 -0.000 0.000 0.291 8 N C 1.175 176.654 175.510 -0.051 0.000 1.092 8 N CA -0.861 52.107 53.050 -0.137 0.000 0.890 8 N CB 1.114 39.527 38.487 -0.124 0.000 1.466 8 N HN 0.005 nan 8.380 nan 0.000 0.507 9 R N 2.150 122.641 120.500 -0.015 0.000 2.082 9 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 9 R C 1.924 178.244 176.300 0.034 0.000 1.136 9 R CA 1.328 57.444 56.100 0.027 0.000 0.935 9 R CB -0.754 29.560 30.300 0.023 0.000 0.842 9 R HN 0.678 nan 8.270 nan 0.000 0.430 10 R N 1.239 121.748 120.500 0.015 0.000 2.083 10 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 10 R C 2.224 178.537 176.300 0.022 0.000 1.137 10 R CA 2.110 58.221 56.100 0.017 0.000 0.951 10 R CB -0.186 30.116 30.300 0.004 0.000 0.851 10 R HN -0.051 nan 8.270 nan 0.000 0.434 11 K N 1.056 121.461 120.400 0.009 0.000 2.034 11 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 11 K C 2.092 178.727 176.600 0.058 0.000 1.051 11 K CA 2.186 58.480 56.287 0.012 0.000 0.931 11 K CB -0.445 32.047 32.500 -0.015 0.000 0.715 11 K HN 0.175 nan 8.250 nan 0.000 0.446 12 R N -0.469 120.096 120.500 0.110 0.000 2.159 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 12 R C 1.942 178.355 176.300 0.188 0.000 1.131 12 R CA 1.263 57.499 56.100 0.227 0.000 0.982 12 R CB -0.319 30.125 30.300 0.241 0.000 0.868 12 R HN 0.351 nan 8.270 nan 0.000 0.453 13 A N 1.374 124.261 122.820 0.110 0.000 1.826 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 13 A C 1.772 179.391 177.584 0.059 0.000 1.212 13 A CA 1.236 53.328 52.037 0.092 0.000 0.605 13 A CB -0.339 18.701 19.000 0.067 0.000 0.861 13 A HN 0.156 nan 8.150 nan 0.000 0.447 14 K N -0.083 120.333 120.400 0.026 0.000 2.173 14 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 14 K C 1.991 178.560 176.600 -0.051 0.000 1.046 14 K CA 1.945 58.228 56.287 -0.006 0.000 0.929 14 K CB -1.170 31.323 32.500 -0.013 0.000 0.720 14 K HN 0.554 nan 8.250 nan 0.000 0.453 15 T N 0.570 115.066 114.554 -0.097 0.000 2.735 15 T HA -0.043 4.307 4.350 -0.000 0.000 0.256 15 T C 1.484 175.941 174.700 -0.405 0.000 1.042 15 T CA 0.986 62.907 62.100 -0.298 0.000 1.147 15 T CB -0.109 68.475 68.868 -0.474 0.000 0.865 15 T HN 0.352 nan 8.240 nan 0.000 0.421 16 H N 0.178 119.282 119.070 0.057 0.000 2.652 16 H HA 0.365 4.920 4.556 -0.000 0.000 0.274 16 H C 1.436 176.806 175.328 0.070 0.000 1.021 16 H CA -0.263 55.820 56.048 0.059 0.000 1.187 16 H CB -0.264 29.540 29.762 0.070 0.000 1.505 16 H HN 0.316 nan 8.280 nan 0.000 0.530 17 G N 0.760 109.648 108.800 0.146 0.000 2.707 17 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.231 17 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.231 17 G C 0.757 175.752 174.900 0.157 0.000 1.246 17 G CA -0.180 45.010 45.100 0.149 0.000 0.852 17 G HN 0.239 nan 8.290 nan 0.000 0.584 18 F N 1.090 121.070 119.950 0.051 0.000 2.046 18 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 18 F C 2.846 178.663 175.800 0.030 0.000 1.123 18 F CA 1.984 60.008 58.000 0.040 0.000 1.199 18 F CB -0.242 38.779 39.000 0.034 0.000 0.972 18 F HN 0.461 nan 8.300 nan 0.000 0.474 19 R N -0.043 120.452 120.500 -0.008 0.000 2.139 19 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 19 R C 2.318 178.533 176.300 -0.141 0.000 1.145 19 R CA 1.213 57.241 56.100 -0.120 0.000 0.976 19 R CB -0.686 29.632 30.300 0.030 0.000 0.866 19 R HN 0.480 nan 8.270 nan 0.000 0.449 20 A N 0.729 123.502 122.820 -0.079 0.000 1.840 20 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 20 A C 1.965 179.489 177.584 -0.099 0.000 1.198 20 A CA 0.847 52.842 52.037 -0.070 0.000 0.608 20 A CB -0.307 18.669 19.000 -0.039 0.000 0.839 20 A HN 0.134 nan 8.150 nan 0.000 0.443 21 R N -1.001 119.439 120.500 -0.101 0.000 2.139 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 21 R C 2.009 178.208 176.300 -0.169 0.000 1.145 21 R CA 1.421 57.461 56.100 -0.100 0.000 0.976 21 R CB -0.564 29.701 30.300 -0.058 0.000 0.866 21 R HN 0.454 nan 8.270 nan 0.000 0.449 22 M N 0.602 120.022 119.600 -0.299 0.000 2.099 22 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 22 M C 1.329 177.527 176.300 -0.170 0.000 1.067 22 M CA 1.379 56.493 55.300 -0.310 0.000 1.124 22 M CB -0.649 31.659 32.600 -0.485 0.000 1.353 22 M HN 0.085 nan 8.290 nan 0.000 0.410 23 R N 0.717 121.136 120.500 -0.135 0.000 4.779 23 R HA 0.238 4.578 4.340 -0.000 0.000 0.217 23 R C -0.480 175.783 176.300 -0.062 0.000 1.934 23 R CA 0.193 56.243 56.100 -0.084 0.000 1.623 23 R CB -0.669 29.590 30.300 -0.067 0.000 1.364 23 R HN 0.140 nan 8.270 nan 0.000 0.799 24 T N -0.184 114.334 114.554 -0.059 0.000 3.343 24 T HA 0.125 4.475 4.350 -0.000 0.000 0.383 24 T C -2.269 172.410 174.700 -0.035 0.000 1.615 24 T CA -1.129 60.946 62.100 -0.041 0.000 1.153 24 T CB 1.747 70.592 68.868 -0.037 0.000 1.434 24 T HN 0.080 nan 8.240 nan 0.000 0.476 25 P HA -0.117 nan 4.420 nan 0.000 0.216 25 P C 1.539 178.831 177.300 -0.015 0.000 1.167 25 P CA 2.362 65.451 63.100 -0.018 0.000 0.914 25 P CB -0.476 31.217 31.700 -0.012 0.000 0.793 26 G N -0.549 108.244 108.800 -0.012 0.000 2.422 26 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 26 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 26 G C 1.917 176.814 174.900 -0.006 0.000 1.146 26 G CA 1.016 46.113 45.100 -0.006 0.000 0.769 26 G HN 0.436 nan 8.290 nan 0.000 0.547 27 G N 0.648 109.437 108.800 -0.018 0.000 2.459 27 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 27 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 27 G C 1.881 176.765 174.900 -0.027 0.000 1.183 27 G CA 0.900 45.986 45.100 -0.024 0.000 0.776 27 G HN 0.426 nan 8.290 nan 0.000 0.552 28 R N 0.295 120.772 120.500 -0.039 0.000 2.113 28 R HA -0.096 4.244 4.340 -0.000 0.000 0.244 28 R C 2.638 178.937 176.300 -0.002 0.000 1.142 28 R CA 1.571 57.652 56.100 -0.031 0.000 0.953 28 R CB -0.203 30.080 30.300 -0.029 0.000 0.860 28 R HN 0.224 nan 8.270 nan 0.000 0.438 29 K N 0.228 120.628 120.400 0.001 0.000 2.280 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 29 K C 1.969 178.581 176.600 0.019 0.000 1.047 29 K CA 0.985 57.279 56.287 0.010 0.000 0.942 29 K CB -0.023 32.481 32.500 0.007 0.000 0.739 29 K HN 0.130 nan 8.250 nan 0.000 0.457 30 V N 1.325 121.252 119.914 0.021 0.000 2.649 30 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 30 V C 2.235 178.358 176.094 0.048 0.000 1.054 30 V CA 0.982 63.302 62.300 0.033 0.000 1.073 30 V CB -0.256 31.589 31.823 0.038 0.000 0.699 30 V HN 0.190 nan 8.190 nan 0.000 0.463 31 L N -0.117 121.137 121.223 0.052 0.000 2.072 31 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 31 L C 2.558 179.471 176.870 0.073 0.000 1.079 31 L CA 1.659 56.550 54.840 0.085 0.000 0.752 31 L CB -0.523 41.597 42.059 0.102 0.000 0.906 31 L HN 0.279 nan 8.230 nan 0.000 0.436 32 K N 0.379 120.810 120.400 0.052 0.000 2.026 32 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 32 K C 2.318 178.942 176.600 0.041 0.000 1.048 32 K CA 1.401 57.715 56.287 0.044 0.000 0.929 32 K CB -0.001 32.517 32.500 0.031 0.000 0.713 32 K HN 0.111 nan 8.250 nan 0.000 0.439 33 R N -0.122 120.400 120.500 0.036 0.000 2.115 33 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 33 R C 2.377 178.699 176.300 0.038 0.000 1.111 33 R CA 0.931 57.050 56.100 0.032 0.000 0.976 33 R CB 0.049 30.364 30.300 0.026 0.000 0.870 33 R HN 0.093 nan 8.270 nan 0.000 0.445 34 R N 0.474 121.003 120.500 0.048 0.000 2.066 34 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 34 R C 2.178 178.516 176.300 0.063 0.000 1.131 34 R CA 1.345 57.478 56.100 0.056 0.000 0.955 34 R CB -0.513 29.828 30.300 0.069 0.000 0.851 34 R HN 0.247 nan 8.270 nan 0.000 0.432 35 R N 0.365 120.904 120.500 0.066 0.000 2.082 35 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 35 R C 2.311 178.643 176.300 0.054 0.000 1.136 35 R CA 1.430 57.567 56.100 0.063 0.000 0.935 35 R CB -0.431 29.904 30.300 0.059 0.000 0.842 35 R HN 0.213 nan 8.270 nan 0.000 0.430 36 Q N 1.383 121.210 119.800 0.045 0.000 2.133 36 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 36 Q C 1.898 177.921 176.000 0.038 0.000 0.991 36 Q CA 1.777 57.602 55.803 0.037 0.000 0.867 36 Q CB -0.110 28.645 28.738 0.030 0.000 0.911 36 Q HN 0.242 nan 8.270 nan 0.000 0.417 37 K N -0.903 119.521 120.400 0.039 0.000 2.365 37 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 37 K C 0.193 176.825 176.600 0.054 0.000 1.045 37 K CA 0.833 57.142 56.287 0.037 0.000 0.962 37 K CB -0.176 32.341 32.500 0.028 0.000 0.759 37 K HN 0.384 nan 8.250 nan 0.000 0.469 38 G N 2.047 110.890 108.800 0.072 0.000 2.623 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.281 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.281 38 G C -0.746 174.252 174.900 0.163 0.000 1.087 38 G CA -0.256 44.910 45.100 0.109 0.000 1.244 38 G HN 0.142 nan 8.290 nan 0.000 0.544 39 R N -0.713 119.883 120.500 0.160 0.000 2.536 39 R HA 0.502 4.842 4.340 -0.000 0.000 0.279 39 R C 0.758 177.266 176.300 0.346 0.000 1.001 39 R CA -0.886 55.329 56.100 0.191 0.000 1.027 39 R CB 0.700 31.064 30.300 0.107 0.000 1.096 39 R HN 0.369 nan 8.270 nan 0.000 0.502 40 W N 1.025 122.322 121.300 -0.004 0.000 2.576 40 W HA 0.097 4.757 4.660 -0.000 0.000 0.270 40 W C 0.241 176.755 176.519 -0.008 0.000 1.255 40 W CA 0.171 57.512 57.345 -0.008 0.000 1.314 40 W CB 0.106 29.560 29.460 -0.010 0.000 1.101 40 W HN 0.194 nan 8.180 nan 0.000 0.595 41 R N 0.130 120.760 120.500 0.216 0.000 2.513 41 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 41 R C 0.679 177.038 176.300 0.099 0.000 0.968 41 R CA -0.291 55.882 56.100 0.123 0.000 0.872 41 R CB 1.537 31.892 30.300 0.093 0.000 1.177 41 R HN -0.099 nan 8.270 nan 0.000 0.444 42 L N 0.184 121.463 121.223 0.093 0.000 2.202 42 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 42 L C 0.254 177.197 176.870 0.122 0.000 1.083 42 L CA 0.900 55.806 54.840 0.110 0.000 0.790 42 L CB 0.386 42.527 42.059 0.136 0.000 0.942 42 L HN 0.517 nan 8.230 nan 0.000 0.452 43 T N 0.544 115.174 114.554 0.126 0.000 2.840 43 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 43 T C -2.388 172.370 174.700 0.098 0.000 0.991 43 T CA -1.125 61.058 62.100 0.139 0.000 0.964 43 T CB 1.894 70.889 68.868 0.212 0.000 0.954 43 T HN -0.191 nan 8.240 nan 0.000 0.438 44 P HA 0.125 nan 4.420 nan 0.000 0.255 44 P C -0.518 176.823 177.300 0.069 0.000 1.161 44 P CA 0.001 63.125 63.100 0.040 0.000 0.768 44 P CB 0.123 31.818 31.700 -0.009 0.000 0.746 45 A N 3.451 126.304 122.820 0.056 0.000 2.498 45 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 45 A C 0.085 177.710 177.584 0.068 0.000 1.068 45 A CA 0.332 52.404 52.037 0.058 0.000 0.766 45 A CB 0.167 19.195 19.000 0.048 0.000 1.003 45 A HN 0.404 nan 8.150 nan 0.000 0.497 46 V N 2.087 122.041 119.914 0.065 0.000 3.204 46 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 46 V C -0.131 175.994 176.094 0.052 0.000 1.328 46 V CA -0.611 61.730 62.300 0.068 0.000 1.035 46 V CB 2.165 34.038 31.823 0.083 0.000 1.095 46 V HN 1.324 nan 8.190 nan 0.000 0.442 47 R N 2.044 122.572 120.500 0.046 0.000 2.766 47 R HA 0.859 5.199 4.340 -0.000 0.000 0.270 47 R C -1.897 174.422 176.300 0.031 0.000 1.035 47 R CA -0.713 55.408 56.100 0.035 0.000 0.911 47 R CB 2.594 32.911 30.300 0.029 0.000 1.243 47 R HN 0.814 nan 8.270 nan 0.000 0.460 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 56.299 56.287 0.021 0.000 0.838 48 K CB 0.000 32.513 32.500 0.022 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543