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_P 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 T N 1.013 115.562 114.554 -0.008 0.000 2.937 2 T HA 0.429 4.779 4.350 0.001 0.000 0.316 2 T C 0.122 174.817 174.700 -0.008 0.000 1.079 2 T CA 0.661 62.755 62.100 -0.009 0.000 1.131 2 T CB -0.477 68.385 68.868 -0.010 0.000 1.000 2 T HN 0.409 nan 8.240 nan 0.000 0.549 3 L N 2.366 123.584 121.223 -0.009 0.000 2.313 3 L HA 0.495 4.835 4.340 0.001 0.000 0.268 3 L C 1.226 178.092 176.870 -0.006 0.000 1.010 3 L CA -1.218 53.618 54.840 -0.006 0.000 0.814 3 L CB 1.721 43.778 42.059 -0.003 0.000 1.304 3 L HN 0.713 nan 8.230 nan 0.000 0.441 4 T N -1.880 112.672 114.554 -0.003 0.000 2.802 4 T HA 0.199 4.549 4.350 0.001 0.000 0.305 4 T C 1.248 175.946 174.700 -0.002 0.000 1.053 4 T CA 0.029 62.127 62.100 -0.003 0.000 1.058 4 T CB 1.163 70.031 68.868 -0.000 0.000 0.988 4 T HN 0.679 nan 8.240 nan 0.000 0.539 5 A N 0.400 123.218 122.820 -0.003 0.000 1.903 5 A HA -0.197 4.123 4.320 0.001 0.000 0.219 5 A C 2.333 179.920 177.584 0.005 0.000 1.191 5 A CA 2.270 54.305 52.037 -0.003 0.000 0.638 5 A CB -1.231 17.768 19.000 -0.003 0.000 0.823 5 A HN 1.057 nan 8.150 nan 0.000 0.451 6 E N -0.722 119.484 120.200 0.010 0.000 2.072 6 E HA -0.210 4.141 4.350 0.001 0.000 0.190 6 E C 2.174 178.790 176.600 0.026 0.000 0.982 6 E CA 1.092 57.503 56.400 0.018 0.000 0.803 6 E CB -0.184 29.525 29.700 0.015 0.000 0.755 6 E HN 0.770 nan 8.360 nan 0.000 0.453 7 Q N 0.147 119.959 119.800 0.020 0.000 2.079 7 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 7 Q C 2.346 178.365 176.000 0.033 0.000 0.974 7 Q CA 1.465 57.281 55.803 0.023 0.000 0.840 7 Q CB -0.146 28.598 28.738 0.010 0.000 0.898 7 Q HN 0.169 nan 8.270 nan 0.000 0.430 8 S N 0.477 116.190 115.700 0.022 0.000 2.359 8 S HA -0.208 4.262 4.470 0.001 0.000 0.224 8 S C 1.808 176.442 174.600 0.056 0.000 1.035 8 S CA 1.215 59.428 58.200 0.021 0.000 1.018 8 S CB -0.080 63.113 63.200 -0.012 0.000 0.876 8 S HN 0.287 nan 8.310 nan 0.000 0.448 9 E N 0.883 121.115 120.200 0.053 0.000 2.077 9 E HA -0.142 4.208 4.350 0.001 0.000 0.193 9 E C 2.109 178.785 176.600 0.125 0.000 0.989 9 E CA 1.222 57.674 56.400 0.087 0.000 0.800 9 E CB -0.430 29.303 29.700 0.056 0.000 0.746 9 E HN 0.713 nan 8.360 nan 0.000 0.452 10 E N 0.718 120.982 120.200 0.108 0.000 2.058 10 E HA -0.203 4.148 4.350 0.001 0.000 0.194 10 E C 2.180 178.912 176.600 0.219 0.000 0.997 10 E CA 0.992 57.478 56.400 0.145 0.000 0.801 10 E CB -0.202 29.562 29.700 0.108 0.000 0.746 10 E HN 0.058 nan 8.360 nan 0.000 0.450 11 L N 0.625 121.943 121.223 0.157 0.000 2.046 11 L HA -0.174 4.166 4.340 0.001 0.000 0.208 11 L C 2.214 179.233 176.870 0.247 0.000 1.077 11 L CA 2.022 56.955 54.840 0.155 0.000 0.747 11 L CB -0.668 41.436 42.059 0.074 0.000 0.896 11 L HN 0.108 nan 8.230 nan 0.000 0.432 12 H N -0.363 118.766 119.070 0.097 0.000 2.457 12 H HA -0.134 4.423 4.556 0.001 0.000 0.297 12 H C 2.054 177.435 175.328 0.087 0.000 1.092 12 H CA 1.557 57.651 56.048 0.077 0.000 1.309 12 H CB 0.108 29.895 29.762 0.043 0.000 1.382 12 H HN 0.217 nan 8.280 nan 0.000 0.535 13 K N -0.515 119.961 120.400 0.127 0.000 2.063 13 K HA -0.156 4.165 4.320 0.001 0.000 0.208 13 K C 1.826 178.386 176.600 -0.067 0.000 1.048 13 K CA 1.513 57.799 56.287 -0.003 0.000 0.928 13 K CB -0.534 31.958 32.500 -0.014 0.000 0.713 13 K HN 0.395 nan 8.250 nan 0.000 0.442 14 Y N -0.536 119.745 120.300 -0.031 0.000 2.314 14 Y HA -0.131 4.420 4.550 0.001 0.000 0.293 14 Y C 2.112 177.978 175.900 -0.057 0.000 1.129 14 Y CA 0.732 58.815 58.100 -0.029 0.000 1.201 14 Y CB -0.278 38.178 38.460 -0.006 0.000 0.999 14 Y HN -0.199 nan 8.280 nan 0.000 0.541 15 V N -0.423 119.526 119.914 0.058 0.000 2.453 15 V HA -0.251 3.869 4.120 0.001 0.000 0.247 15 V C 2.177 178.184 176.094 -0.146 0.000 1.048 15 V CA 1.096 63.368 62.300 -0.047 0.000 1.049 15 V CB -0.504 31.276 31.823 -0.071 0.000 0.672 15 V HN 0.308 nan 8.190 nan 0.000 0.457 16 I N 0.131 120.551 120.570 -0.251 0.000 2.179 16 I HA -0.211 3.960 4.170 0.001 0.000 0.242 16 I C 2.365 178.425 176.117 -0.096 0.000 1.088 16 I CA 1.695 62.879 61.300 -0.193 0.000 1.357 16 I CB -1.220 36.666 38.000 -0.189 0.000 1.051 16 I HN 0.355 nan 8.210 nan 0.000 0.409 17 D N 0.714 121.060 120.400 -0.090 0.000 2.144 17 D HA -0.116 4.525 4.640 0.001 0.000 0.199 17 D C 2.193 178.484 176.300 -0.014 0.000 0.984 17 D CA 1.542 55.501 54.000 -0.068 0.000 0.834 17 D CB -0.068 40.659 40.800 -0.122 0.000 0.955 17 D HN 0.384 nan 8.370 nan 0.000 0.465 18 G N 0.098 108.905 108.800 0.011 0.000 2.402 18 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 18 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 18 G C 1.679 176.626 174.900 0.078 0.000 1.162 18 G CA 1.400 46.534 45.100 0.057 0.000 0.777 18 G HN 0.218 nan 8.290 nan 0.000 0.539 19 T N 0.650 115.220 114.554 0.028 0.000 2.720 19 T HA -0.110 4.241 4.350 0.001 0.000 0.268 19 T C 2.457 177.214 174.700 0.094 0.000 1.037 19 T CA 1.281 63.403 62.100 0.037 0.000 1.144 19 T CB -0.133 68.719 68.868 -0.027 0.000 0.864 19 T HN 0.251 nan 8.240 nan 0.000 0.444 20 R N 0.264 120.792 120.500 0.047 0.000 2.075 20 R HA 0.004 4.345 4.340 0.001 0.000 0.232 20 R C 2.545 178.884 176.300 0.064 0.000 1.126 20 R CA 0.805 56.931 56.100 0.044 0.000 0.963 20 R CB -0.606 29.697 30.300 0.005 0.000 0.858 20 R HN 0.224 nan 8.270 nan 0.000 0.435 21 V N 0.507 120.462 119.914 0.067 0.000 2.407 21 V HA -0.256 3.865 4.120 0.001 0.000 0.248 21 V C 1.858 178.004 176.094 0.086 0.000 1.055 21 V CA 1.713 64.049 62.300 0.061 0.000 1.049 21 V CB -0.516 31.341 31.823 0.058 0.000 0.662 21 V HN 0.230 nan 8.190 nan 0.000 0.455 22 F N 0.240 120.195 119.950 0.007 0.000 2.102 22 F HA -0.201 4.327 4.527 0.001 0.000 0.298 22 F C 2.139 177.953 175.800 0.024 0.000 1.105 22 F CA 1.933 59.943 58.000 0.016 0.000 1.239 22 F CB -0.172 38.837 39.000 0.015 0.000 0.991 22 F HN 0.138 nan 8.300 nan 0.000 0.474 23 L N 0.572 121.948 121.223 0.255 0.000 2.017 23 L HA -0.003 4.338 4.340 0.001 0.000 0.208 23 L C 2.435 179.338 176.870 0.055 0.000 1.073 23 L CA 2.270 57.201 54.840 0.152 0.000 0.745 23 L CB -1.601 40.522 42.059 0.107 0.000 0.894 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 G N 0.148 108.966 108.800 0.030 0.000 2.586 24 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 24 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 24 G C 1.560 176.450 174.900 -0.016 0.000 1.216 24 G CA 1.435 46.536 45.100 0.001 0.000 0.786 24 G HN 0.475 nan 8.290 nan 0.000 0.583 25 L N 0.703 121.888 121.223 -0.063 0.000 2.079 25 L HA -0.094 4.247 4.340 0.001 0.000 0.210 25 L C 3.432 180.254 176.870 -0.080 0.000 1.081 25 L CA 1.104 55.885 54.840 -0.098 0.000 0.752 25 L CB -0.668 41.281 42.059 -0.184 0.000 0.896 25 L HN 0.338 nan 8.230 nan 0.000 0.433 26 A N 0.419 123.182 122.820 -0.095 0.000 1.902 26 A HA -0.159 4.162 4.320 0.001 0.000 0.217 26 A C 2.308 180.026 177.584 0.223 0.000 1.181 26 A CA 1.387 53.457 52.037 0.055 0.000 0.623 26 A CB -0.668 18.397 19.000 0.109 0.000 0.818 26 A HN 0.336 nan 8.150 nan 0.000 0.443 27 L N -0.595 120.699 121.223 0.117 0.000 2.012 27 L HA -0.195 4.146 4.340 0.001 0.000 0.210 27 L C 2.580 179.553 176.870 0.171 0.000 1.073 27 L CA 1.340 56.252 54.840 0.121 0.000 0.748 27 L CB -0.600 41.483 42.059 0.040 0.000 0.891 27 L HN 0.259 nan 8.230 nan 0.000 0.431 28 V N 0.050 120.031 119.914 0.111 0.000 2.324 28 V HA -0.355 3.765 4.120 0.001 0.000 0.250 28 V C 2.710 178.920 176.094 0.194 0.000 1.060 28 V CA 1.990 64.373 62.300 0.138 0.000 1.042 28 V CB -0.914 30.950 31.823 0.068 0.000 0.650 28 V HN 0.526 nan 8.190 nan 0.000 0.450 29 A N -1.058 121.841 122.820 0.131 0.000 1.898 29 A HA -0.239 4.081 4.320 0.001 0.000 0.216 29 A C 1.987 179.626 177.584 0.092 0.000 1.181 29 A CA 2.014 54.091 52.037 0.067 0.000 0.620 29 A CB -0.767 18.216 19.000 -0.028 0.000 0.819 29 A HN 0.684 nan 8.150 nan 0.000 0.442 30 H N -2.372 116.783 119.070 0.142 0.000 2.423 30 H HA -0.027 4.529 4.556 0.001 0.000 0.297 30 H C 1.657 177.193 175.328 0.347 0.000 1.075 30 H CA 1.769 57.962 56.048 0.242 0.000 1.342 30 H CB -0.231 29.679 29.762 0.246 0.000 1.395 30 H HN 0.564 nan 8.280 nan 0.000 0.530 31 F N 0.818 120.899 119.950 0.219 0.000 2.102 31 F HA -0.156 4.371 4.527 0.001 0.000 0.298 31 F C 1.854 177.752 175.800 0.164 0.000 1.105 31 F CA 1.142 59.190 58.000 0.080 0.000 1.239 31 F CB -0.512 38.474 39.000 -0.025 0.000 0.991 31 F HN 0.050 nan 8.300 nan 0.000 0.474 32 L N -0.192 121.079 121.223 0.080 0.000 2.042 32 L HA -0.230 4.110 4.340 0.001 0.000 0.210 32 L C 2.721 179.603 176.870 0.020 0.000 1.076 32 L CA 1.328 56.162 54.840 -0.010 0.000 0.749 32 L CB -1.133 40.957 42.059 0.051 0.000 0.893 32 L HN 0.257 nan 8.230 nan 0.000 0.432 33 A N -0.522 122.369 122.820 0.117 0.000 1.970 33 A HA -0.206 4.115 4.320 0.001 0.000 0.216 33 A C 2.178 179.982 177.584 0.365 0.000 1.170 33 A CA 0.936 53.072 52.037 0.164 0.000 0.645 33 A CB -0.706 18.327 19.000 0.056 0.000 0.816 33 A HN 0.458 nan 8.150 nan 0.000 0.447 34 F N 1.272 121.372 119.950 0.249 0.000 2.134 34 F HA -0.188 4.340 4.527 0.001 0.000 0.299 34 F C 2.333 178.043 175.800 -0.150 0.000 1.097 34 F CA 1.904 59.926 58.000 0.036 0.000 1.264 34 F CB -0.052 38.878 39.000 -0.116 0.000 1.001 34 F HN 0.210 nan 8.300 nan 0.000 0.479 35 S N 0.540 116.354 115.700 0.190 0.000 2.371 35 S HA -0.023 4.448 4.470 0.001 0.000 0.224 35 S C 1.919 176.478 174.600 -0.069 0.000 1.029 35 S CA 0.959 59.142 58.200 -0.029 0.000 0.978 35 S CB -0.496 62.578 63.200 -0.210 0.000 0.833 35 S HN 0.507 nan 8.310 nan 0.000 0.466 36 A N 0.363 123.165 122.820 -0.031 0.000 2.308 36 A HA 0.411 4.732 4.320 0.001 0.000 0.217 36 A C 0.797 178.370 177.584 -0.019 0.000 1.216 36 A CA 0.117 52.139 52.037 -0.026 0.000 0.864 36 A CB 0.231 19.222 19.000 -0.015 0.000 0.902 36 A HN 0.326 nan 8.150 nan 0.000 0.499 37 T N -0.622 113.926 114.554 -0.010 0.000 2.906 37 T HA 0.478 4.828 4.350 0.001 0.000 0.295 37 T C -2.335 172.350 174.700 -0.026 0.000 1.075 37 T CA -0.907 61.201 62.100 0.014 0.000 1.005 37 T CB 1.856 70.780 68.868 0.094 0.000 1.136 37 T HN -0.094 nan 8.240 nan 0.000 0.498 38 P HA 0.061 nan 4.420 nan 0.000 0.237 38 P C -0.203 177.018 177.300 -0.132 0.000 1.178 38 P CA -0.091 62.947 63.100 -0.104 0.000 0.766 38 P CB 0.066 31.709 31.700 -0.095 0.000 0.876 39 W N 1.640 122.815 121.300 -0.207 0.000 2.257 39 W HA 0.004 4.665 4.660 0.001 0.000 0.337 39 W C 0.648 177.044 176.519 -0.206 0.000 1.321 39 W CA 0.028 57.266 57.345 -0.179 0.000 1.267 39 W CB -0.132 29.282 29.460 -0.077 0.000 1.187 39 W HN -0.041 nan 8.180 nan 0.000 0.565 40 L N 4.928 125.844 121.223 -0.511 0.000 4.312 40 L HA -0.443 3.898 4.340 0.001 0.000 0.427 40 L C 0.542 177.294 176.870 -0.195 0.000 1.149 40 L CA 1.033 55.605 54.840 -0.448 0.000 0.978 40 L CB -2.811 38.687 42.059 -0.934 0.000 1.963 40 L HN 0.869 nan 8.230 nan 0.000 0.970 41 H N 0.000 118.908 119.070 -0.270 0.000 0.000 41 H HA 0.000 4.556 4.556 0.001 0.000 0.000 41 H CA 0.000 55.924 56.048 -0.207 0.000 0.000 41 H CB 0.000 29.675 29.762 -0.144 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000