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 2fkw_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 0.813 115.365 114.554 -0.004 0.000 2.906 2 T HA 0.446 4.795 4.350 -0.000 0.000 0.320 2 T C 0.129 174.827 174.700 -0.004 0.000 1.088 2 T CA 0.687 62.784 62.100 -0.004 0.000 1.120 2 T CB -0.410 68.454 68.868 -0.006 0.000 1.000 2 T HN 0.423 nan 8.240 nan 0.000 0.550 3 L N 1.972 123.193 121.223 -0.003 0.000 2.313 3 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 3 L C 1.179 178.047 176.870 -0.002 0.000 1.010 3 L CA -1.179 53.660 54.840 -0.001 0.000 0.814 3 L CB 1.770 43.831 42.059 0.003 0.000 1.304 3 L HN 0.716 nan 8.230 nan 0.000 0.441 4 T N -1.948 112.607 114.554 0.000 0.000 2.766 4 T HA 0.221 4.570 4.350 -0.000 0.000 0.295 4 T C 1.185 175.886 174.700 0.001 0.000 1.024 4 T CA -0.004 62.096 62.100 0.000 0.000 1.018 4 T CB 1.091 69.961 68.868 0.002 0.000 1.002 4 T HN 0.663 nan 8.240 nan 0.000 0.532 5 A N 0.198 123.018 122.820 -0.000 0.000 1.917 5 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 5 A C 2.339 179.927 177.584 0.007 0.000 1.182 5 A CA 2.076 54.113 52.037 -0.001 0.000 0.633 5 A CB -1.127 17.872 19.000 -0.002 0.000 0.819 5 A HN 1.052 nan 8.150 nan 0.000 0.448 6 E N -0.495 119.711 120.200 0.011 0.000 2.046 6 E HA -0.219 4.131 4.350 -0.000 0.000 0.190 6 E C 2.090 178.708 176.600 0.029 0.000 0.982 6 E CA 1.106 57.518 56.400 0.020 0.000 0.800 6 E CB -0.314 29.396 29.700 0.017 0.000 0.756 6 E HN 0.737 nan 8.360 nan 0.000 0.449 7 Q N 0.347 120.160 119.800 0.023 0.000 2.124 7 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 7 Q C 2.363 178.386 176.000 0.038 0.000 0.977 7 Q CA 1.417 57.236 55.803 0.027 0.000 0.850 7 Q CB -0.140 28.607 28.738 0.014 0.000 0.901 7 Q HN 0.212 nan 8.270 nan 0.000 0.429 8 S N 0.542 116.259 115.700 0.029 0.000 2.356 8 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 8 S C 1.798 176.436 174.600 0.064 0.000 1.032 8 S CA 0.979 59.198 58.200 0.032 0.000 1.005 8 S CB 0.019 63.218 63.200 -0.000 0.000 0.867 8 S HN 0.274 nan 8.310 nan 0.000 0.449 9 E N 0.930 121.163 120.200 0.055 0.000 2.085 9 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 9 E C 2.059 178.735 176.600 0.126 0.000 0.994 9 E CA 1.224 57.675 56.400 0.085 0.000 0.801 9 E CB -0.404 29.328 29.700 0.053 0.000 0.743 9 E HN 0.683 nan 8.360 nan 0.000 0.453 10 E N 0.557 120.824 120.200 0.111 0.000 2.058 10 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 10 E C 2.120 178.857 176.600 0.229 0.000 0.997 10 E CA 0.898 57.388 56.400 0.150 0.000 0.801 10 E CB -0.138 29.633 29.700 0.117 0.000 0.746 10 E HN 0.051 nan 8.360 nan 0.000 0.450 11 L N 0.173 121.498 121.223 0.169 0.000 2.093 11 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 11 L C 2.136 179.147 176.870 0.235 0.000 1.085 11 L CA 1.899 56.838 54.840 0.166 0.000 0.755 11 L CB -0.431 41.677 42.059 0.083 0.000 0.904 11 L HN 0.112 nan 8.230 nan 0.000 0.435 12 H N -0.378 118.752 119.070 0.100 0.000 2.456 12 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 12 H C 2.110 177.488 175.328 0.082 0.000 1.079 12 H CA 1.619 57.713 56.048 0.077 0.000 1.322 12 H CB 0.142 29.930 29.762 0.043 0.000 1.388 12 H HN 0.235 nan 8.280 nan 0.000 0.538 13 K N -0.620 119.846 120.400 0.111 0.000 2.044 13 K HA -0.182 4.137 4.320 -0.000 0.000 0.210 13 K C 1.794 178.344 176.600 -0.085 0.000 1.049 13 K CA 1.721 57.996 56.287 -0.020 0.000 0.927 13 K CB -0.406 32.064 32.500 -0.051 0.000 0.713 13 K HN 0.370 nan 8.250 nan 0.000 0.443 14 Y N -0.450 119.827 120.300 -0.039 0.000 2.293 14 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 14 Y C 2.062 177.922 175.900 -0.067 0.000 1.137 14 Y CA 0.784 58.862 58.100 -0.036 0.000 1.202 14 Y CB -0.160 38.292 38.460 -0.012 0.000 0.990 14 Y HN -0.169 nan 8.280 nan 0.000 0.537 15 V N -0.551 119.379 119.914 0.027 0.000 2.453 15 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 15 V C 2.129 178.124 176.094 -0.165 0.000 1.048 15 V CA 1.084 63.336 62.300 -0.080 0.000 1.049 15 V CB -0.442 31.303 31.823 -0.130 0.000 0.672 15 V HN 0.314 nan 8.190 nan 0.000 0.457 16 I N 0.427 120.840 120.570 -0.262 0.000 2.252 16 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 16 I C 2.237 178.296 176.117 -0.096 0.000 1.102 16 I CA 1.754 62.936 61.300 -0.197 0.000 1.385 16 I CB -1.140 36.743 38.000 -0.195 0.000 1.064 16 I HN 0.354 nan 8.210 nan 0.000 0.414 17 D N 0.705 121.050 120.400 -0.091 0.000 2.117 17 D HA -0.113 4.526 4.640 -0.000 0.000 0.198 17 D C 2.317 178.609 176.300 -0.013 0.000 0.982 17 D CA 1.484 55.445 54.000 -0.065 0.000 0.828 17 D CB -0.223 40.508 40.800 -0.116 0.000 0.967 17 D HN 0.315 nan 8.370 nan 0.000 0.464 18 G N -0.834 107.973 108.800 0.011 0.000 2.440 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 18 G C 1.691 176.640 174.900 0.082 0.000 1.154 18 G CA 1.464 46.598 45.100 0.056 0.000 0.767 18 G HN 0.238 nan 8.290 nan 0.000 0.552 19 T N 0.391 114.965 114.554 0.034 0.000 2.788 19 T HA -0.069 4.280 4.350 -0.000 0.000 0.268 19 T C 2.502 177.260 174.700 0.096 0.000 1.044 19 T CA 1.147 63.274 62.100 0.045 0.000 1.139 19 T CB -0.113 68.740 68.868 -0.025 0.000 0.867 19 T HN 0.267 nan 8.240 nan 0.000 0.454 20 R N 0.280 120.810 120.500 0.049 0.000 2.075 20 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 20 R C 2.528 178.865 176.300 0.061 0.000 1.126 20 R CA 0.862 56.989 56.100 0.044 0.000 0.963 20 R CB -0.663 29.641 30.300 0.007 0.000 0.858 20 R HN 0.215 nan 8.270 nan 0.000 0.435 21 V N 0.731 120.682 119.914 0.062 0.000 2.287 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 21 V C 1.922 178.059 176.094 0.070 0.000 1.053 21 V CA 1.910 64.242 62.300 0.054 0.000 1.027 21 V CB -0.539 31.315 31.823 0.053 0.000 0.646 21 V HN 0.234 nan 8.190 nan 0.000 0.447 22 F N -0.034 119.920 119.950 0.006 0.000 2.095 22 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 22 F C 2.159 177.972 175.800 0.021 0.000 1.104 22 F CA 1.982 59.991 58.000 0.016 0.000 1.232 22 F CB -0.186 38.821 39.000 0.013 0.000 0.987 22 F HN 0.114 nan 8.300 nan 0.000 0.475 23 L N 0.501 121.883 121.223 0.264 0.000 2.012 23 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 23 L C 2.484 179.386 176.870 0.053 0.000 1.073 23 L CA 2.279 57.209 54.840 0.151 0.000 0.748 23 L CB -1.510 40.609 42.059 0.099 0.000 0.891 23 L HN 0.195 nan 8.230 nan 0.000 0.431 24 G N -0.392 108.425 108.800 0.028 0.000 2.459 24 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 24 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 24 G C 1.573 176.464 174.900 -0.014 0.000 1.183 24 G CA 1.271 46.372 45.100 0.002 0.000 0.776 24 G HN 0.452 nan 8.290 nan 0.000 0.552 25 L N 0.828 122.015 121.223 -0.061 0.000 2.083 25 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 25 L C 3.375 180.205 176.870 -0.066 0.000 1.083 25 L CA 1.050 55.835 54.840 -0.093 0.000 0.752 25 L CB -0.387 41.562 42.059 -0.183 0.000 0.899 25 L HN 0.290 nan 8.230 nan 0.000 0.433 26 A N -0.044 122.731 122.820 -0.074 0.000 1.933 26 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 26 A C 2.287 180.024 177.584 0.254 0.000 1.175 26 A CA 1.368 53.454 52.037 0.082 0.000 0.628 26 A CB -0.624 18.445 19.000 0.115 0.000 0.814 26 A HN 0.350 nan 8.150 nan 0.000 0.444 27 L N -0.614 120.687 121.223 0.129 0.000 2.056 27 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 27 L C 2.543 179.534 176.870 0.202 0.000 1.078 27 L CA 0.995 55.920 54.840 0.141 0.000 0.749 27 L CB -0.483 41.610 42.059 0.057 0.000 0.901 27 L HN 0.249 nan 8.230 nan 0.000 0.433 28 V N 0.122 120.114 119.914 0.131 0.000 2.287 28 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 28 V C 2.757 178.983 176.094 0.220 0.000 1.053 28 V CA 1.924 64.311 62.300 0.146 0.000 1.027 28 V CB -1.042 30.821 31.823 0.067 0.000 0.646 28 V HN 0.502 nan 8.190 nan 0.000 0.447 29 A N -0.814 122.103 122.820 0.160 0.000 1.933 29 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 29 A C 2.007 179.660 177.584 0.114 0.000 1.175 29 A CA 2.244 54.342 52.037 0.102 0.000 0.628 29 A CB -0.783 18.227 19.000 0.016 0.000 0.814 29 A HN 0.690 nan 8.150 nan 0.000 0.444 30 H N -2.281 116.897 119.070 0.180 0.000 2.395 30 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 30 H C 1.656 177.211 175.328 0.379 0.000 1.070 30 H CA 1.685 57.898 56.048 0.275 0.000 1.356 30 H CB -0.315 29.605 29.762 0.262 0.000 1.401 30 H HN 0.600 nan 8.280 nan 0.000 0.524 31 F N 0.793 120.913 119.950 0.282 0.000 2.146 31 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 31 F C 1.806 177.759 175.800 0.255 0.000 1.096 31 F CA 1.068 59.206 58.000 0.230 0.000 1.275 31 F CB -0.350 38.729 39.000 0.130 0.000 1.008 31 F HN 0.036 nan 8.300 nan 0.000 0.480 32 L N 0.030 121.410 121.223 0.262 0.000 2.079 32 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 32 L C 2.749 179.654 176.870 0.057 0.000 1.081 32 L CA 1.239 56.148 54.840 0.115 0.000 0.752 32 L CB -1.230 40.910 42.059 0.135 0.000 0.896 32 L HN 0.294 nan 8.230 nan 0.000 0.433 33 A N -0.457 122.443 122.820 0.133 0.000 1.970 33 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 33 A C 2.126 179.909 177.584 0.331 0.000 1.170 33 A CA 0.820 52.958 52.037 0.168 0.000 0.645 33 A CB -0.634 18.422 19.000 0.093 0.000 0.816 33 A HN 0.392 nan 8.150 nan 0.000 0.447 34 F N 1.503 121.570 119.950 0.196 0.000 2.095 34 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 34 F C 2.421 178.116 175.800 -0.175 0.000 1.104 34 F CA 2.034 60.000 58.000 -0.056 0.000 1.232 34 F CB -0.300 38.552 39.000 -0.246 0.000 0.987 34 F HN 0.192 nan 8.300 nan 0.000 0.475 35 S N 0.207 115.764 115.700 -0.238 0.000 2.368 35 S HA -0.027 4.442 4.470 -0.000 0.000 0.224 35 S C 2.000 176.454 174.600 -0.244 0.000 1.029 35 S CA 1.041 59.025 58.200 -0.359 0.000 0.988 35 S CB -0.648 62.352 63.200 -0.332 0.000 0.838 35 S HN 0.496 nan 8.310 nan 0.000 0.462 36 A N 0.184 122.925 122.820 -0.131 0.000 2.308 36 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 36 A C 0.793 178.333 177.584 -0.073 0.000 1.216 36 A CA 0.129 52.115 52.037 -0.085 0.000 0.864 36 A CB 0.257 19.232 19.000 -0.041 0.000 0.902 36 A HN 0.325 nan 8.150 nan 0.000 0.499 37 T N -0.580 113.928 114.554 -0.076 0.000 2.906 37 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 37 T C -2.378 172.288 174.700 -0.056 0.000 1.061 37 T CA -0.933 61.154 62.100 -0.022 0.000 1.000 37 T CB 1.870 70.782 68.868 0.074 0.000 1.103 37 T HN -0.092 nan 8.240 nan 0.000 0.486 38 P HA 0.045 nan 4.420 nan 0.000 0.234 38 P C -0.217 177.027 177.300 -0.093 0.000 1.167 38 P CA -0.045 62.988 63.100 -0.111 0.000 0.763 38 P CB 0.046 31.679 31.700 -0.111 0.000 0.835 39 W N 1.836 123.048 121.300 -0.145 0.000 2.347 39 W HA 0.046 4.705 4.660 -0.000 0.000 0.333 39 W C 0.522 177.046 176.519 0.008 0.000 1.383 39 W CA 0.083 57.392 57.345 -0.060 0.000 1.283 39 W CB -0.284 29.178 29.460 0.003 0.000 1.253 39 W HN -0.030 nan 8.180 nan 0.000 0.563 40 L N 5.103 126.205 121.223 -0.201 0.000 4.429 40 L HA -0.433 3.907 4.340 -0.000 0.000 0.422 40 L C 0.487 177.428 176.870 0.119 0.000 1.149 40 L CA 0.896 55.683 54.840 -0.089 0.000 0.972 40 L CB -2.828 38.992 42.059 -0.399 0.000 2.059 40 L HN 0.835 nan 8.230 nan 0.000 0.870 41 H N 0.000 118.980 119.070 -0.150 0.000 0.000 41 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 41 H CA 0.000 55.966 56.048 -0.137 0.000 0.000 41 H CB 0.000 29.715 29.762 -0.078 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000