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_E DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.497 175.510 -0.021 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 3 Q N 0.783 120.564 119.800 -0.032 0.000 2.211 3 Q HA 0.395 4.736 4.340 0.002 0.000 0.231 3 Q C 1.210 177.155 176.000 -0.092 0.000 0.865 3 Q CA 0.341 56.100 55.803 -0.072 0.000 0.997 3 Q CB 0.306 28.986 28.738 -0.096 0.000 1.101 3 Q HN 0.506 nan 8.270 nan 0.000 0.468 4 G N 0.440 109.218 108.800 -0.035 0.000 2.848 4 G HA2 -0.140 3.821 3.960 0.002 0.000 0.208 4 G HA3 -0.140 3.821 3.960 0.002 0.000 0.208 4 G C 1.242 176.145 174.900 0.005 0.000 1.152 4 G CA 0.032 45.137 45.100 0.009 0.000 0.789 4 G HN 0.213 nan 8.290 nan 0.000 0.531 5 K N -0.298 120.076 120.400 -0.044 0.000 2.404 5 K HA 0.226 4.547 4.320 0.002 0.000 0.194 5 K C 1.814 178.348 176.600 -0.111 0.000 1.023 5 K CA -0.425 55.841 56.287 -0.036 0.000 1.094 5 K CB 0.164 32.650 32.500 -0.024 0.000 0.841 5 K HN 0.225 nan 8.250 nan 0.000 0.523 6 I N 0.249 120.650 120.570 -0.282 0.000 2.264 6 I HA -0.225 3.946 4.170 0.002 0.000 0.248 6 I C 0.798 176.660 176.117 -0.425 0.000 1.111 6 I CA 1.575 62.599 61.300 -0.459 0.000 1.382 6 I CB -0.060 37.474 38.000 -0.775 0.000 1.060 6 I HN 0.248 nan 8.210 nan 0.000 0.418 7 W N 0.178 121.480 121.300 0.004 0.000 3.292 7 W HA 0.077 4.738 4.660 0.001 0.000 0.263 7 W C 2.239 178.760 176.519 0.003 0.000 1.318 7 W CA 0.565 57.912 57.345 0.004 0.000 1.663 7 W CB -0.819 28.643 29.460 0.004 0.000 1.114 7 W HN 0.242 nan 8.180 nan 0.000 0.706 8 T N -3.689 110.933 114.554 0.113 0.000 3.081 8 T HA -0.040 4.311 4.350 0.002 0.000 0.255 8 T C 1.455 176.183 174.700 0.047 0.000 1.113 8 T CA 1.063 63.208 62.100 0.075 0.000 1.082 8 T CB -0.146 68.746 68.868 0.039 0.000 0.939 8 T HN 0.104 nan 8.240 nan 0.000 0.506 9 V N -0.186 119.742 119.914 0.023 0.000 3.250 9 V HA 0.488 4.609 4.120 0.002 0.000 0.240 9 V C 0.282 176.391 176.094 0.025 0.000 1.275 9 V CA -0.147 62.159 62.300 0.009 0.000 1.206 9 V CB 0.688 32.495 31.823 -0.027 0.000 0.976 9 V HN 0.267 nan 8.190 nan 0.000 0.467 10 V N 3.421 123.351 119.914 0.027 0.000 2.439 10 V HA 0.427 4.548 4.120 0.002 0.000 0.282 10 V C -0.005 176.247 176.094 0.262 0.000 1.039 10 V CA -0.360 61.996 62.300 0.094 0.000 0.913 10 V CB 1.124 32.949 31.823 0.003 0.000 0.983 10 V HN 0.627 nan 8.190 nan 0.000 0.460 11 N N 7.543 126.367 118.700 0.206 0.000 2.401 11 N HA 0.217 4.958 4.740 0.002 0.000 0.255 11 N C -1.373 174.265 175.510 0.213 0.000 1.110 11 N CA -2.025 51.135 53.050 0.184 0.000 0.949 11 N CB 1.495 40.042 38.487 0.100 0.000 1.110 11 N HN 0.266 nan 8.380 nan 0.000 0.490 12 P HA -0.120 nan 4.420 nan 0.000 0.221 12 P C 0.668 177.882 177.300 -0.143 0.000 1.145 12 P CA 0.913 63.899 63.100 -0.189 0.000 0.795 12 P CB 0.119 31.507 31.700 -0.520 0.000 0.775 13 A N -0.347 122.441 122.820 -0.054 0.000 2.066 13 A HA -0.088 4.233 4.320 0.002 0.000 0.218 13 A C 2.087 179.666 177.584 -0.007 0.000 1.157 13 A CA 1.095 53.106 52.037 -0.043 0.000 0.670 13 A CB -0.913 18.073 19.000 -0.023 0.000 0.804 13 A HN 0.089 nan 8.150 nan 0.000 0.453 14 I N -1.262 119.328 120.570 0.034 0.000 2.810 14 I HA 0.039 4.210 4.170 0.002 0.000 0.262 14 I C 2.582 178.753 176.117 0.089 0.000 1.131 14 I CA 1.351 62.684 61.300 0.055 0.000 1.453 14 I CB -1.888 36.153 38.000 0.068 0.000 1.161 14 I HN 0.272 nan 8.210 nan 0.000 0.444 15 G N 1.816 110.719 108.800 0.172 0.000 2.402 15 G HA2 -0.127 3.834 3.960 0.002 0.000 0.216 15 G HA3 -0.127 3.834 3.960 0.002 0.000 0.216 15 G C 1.833 176.878 174.900 0.242 0.000 1.162 15 G CA 0.436 45.727 45.100 0.318 0.000 0.777 15 G HN 0.255 nan 8.290 nan 0.000 0.539 16 I N 1.315 121.904 120.570 0.032 0.000 2.163 16 I HA -0.072 4.099 4.170 0.002 0.000 0.240 16 I C -0.178 175.945 176.117 0.011 0.000 1.081 16 I CA 0.840 62.116 61.300 -0.039 0.000 1.353 16 I CB -0.633 37.230 38.000 -0.228 0.000 1.054 16 I HN 0.128 nan 8.210 nan 0.000 0.407 17 P HA -0.175 nan 4.420 nan 0.000 0.216 17 P C 1.437 178.758 177.300 0.035 0.000 1.150 17 P CA 1.757 64.865 63.100 0.013 0.000 0.837 17 P CB -0.045 31.659 31.700 0.006 0.000 0.786 18 A N -0.581 122.272 122.820 0.055 0.000 1.877 18 A HA -0.196 4.125 4.320 0.002 0.000 0.216 18 A C 2.170 179.796 177.584 0.070 0.000 1.186 18 A CA 1.599 53.674 52.037 0.063 0.000 0.620 18 A CB -1.688 17.358 19.000 0.078 0.000 0.822 18 A HN 0.156 nan 8.150 nan 0.000 0.443 19 L N -0.190 121.090 121.223 0.095 0.000 1.989 19 L HA -0.145 4.196 4.340 0.002 0.000 0.211 19 L C 2.368 179.278 176.870 0.067 0.000 1.071 19 L CA 1.834 56.732 54.840 0.096 0.000 0.749 19 L CB -0.456 41.688 42.059 0.141 0.000 0.890 19 L HN 0.420 nan 8.230 nan 0.000 0.431 20 L N -0.995 120.261 121.223 0.054 0.000 2.083 20 L HA -0.119 4.222 4.340 0.002 0.000 0.209 20 L C 2.489 179.382 176.870 0.038 0.000 1.083 20 L CA 1.185 56.049 54.840 0.040 0.000 0.752 20 L CB -1.312 40.763 42.059 0.025 0.000 0.899 20 L HN 0.476 nan 8.230 nan 0.000 0.433 21 G N -1.062 107.760 108.800 0.037 0.000 2.402 21 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 21 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 21 G C 1.738 176.661 174.900 0.038 0.000 1.162 21 G CA 0.822 45.943 45.100 0.034 0.000 0.777 21 G HN 0.314 nan 8.290 nan 0.000 0.539 22 S N -0.026 115.699 115.700 0.043 0.000 2.368 22 S HA -0.114 4.357 4.470 0.002 0.000 0.225 22 S C 2.512 177.140 174.600 0.046 0.000 1.030 22 S CA 1.176 59.402 58.200 0.043 0.000 0.999 22 S CB -0.270 62.956 63.200 0.044 0.000 0.844 22 S HN 0.170 nan 8.310 nan 0.000 0.459 23 V N 1.686 121.629 119.914 0.049 0.000 2.343 23 V HA -0.179 3.942 4.120 0.002 0.000 0.247 23 V C 2.500 178.629 176.094 0.057 0.000 1.051 23 V CA 2.087 64.418 62.300 0.052 0.000 1.036 23 V CB -1.280 30.574 31.823 0.052 0.000 0.654 23 V HN 0.517 nan 8.190 nan 0.000 0.451 24 T N -0.173 114.412 114.554 0.052 0.000 2.746 24 T HA -0.163 4.188 4.350 0.002 0.000 0.267 24 T C 1.962 176.697 174.700 0.059 0.000 1.039 24 T CA 1.595 63.726 62.100 0.053 0.000 1.142 24 T CB -0.250 68.642 68.868 0.039 0.000 0.866 24 T HN 0.271 nan 8.240 nan 0.000 0.444 25 V N 1.302 121.247 119.914 0.051 0.000 2.332 25 V HA -0.156 3.965 4.120 0.002 0.000 0.248 25 V C 2.369 178.502 176.094 0.065 0.000 1.055 25 V CA 1.478 63.809 62.300 0.052 0.000 1.038 25 V CB -0.598 31.250 31.823 0.043 0.000 0.651 25 V HN 0.474 nan 8.190 nan 0.000 0.450 26 I N 0.202 120.810 120.570 0.064 0.000 2.179 26 I HA -0.256 3.915 4.170 0.002 0.000 0.242 26 I C 2.679 178.855 176.117 0.099 0.000 1.088 26 I CA 1.497 62.838 61.300 0.068 0.000 1.357 26 I CB -0.641 37.393 38.000 0.056 0.000 1.051 26 I HN 0.288 nan 8.210 nan 0.000 0.409 27 A N 1.143 124.034 122.820 0.118 0.000 1.873 27 A HA -0.244 4.077 4.320 0.002 0.000 0.218 27 A C 2.301 180.056 177.584 0.284 0.000 1.193 27 A CA 1.929 54.083 52.037 0.196 0.000 0.629 27 A CB -1.047 18.062 19.000 0.181 0.000 0.826 27 A HN 0.396 nan 8.150 nan 0.000 0.447 28 I N -0.419 120.257 120.570 0.177 0.000 2.163 28 I HA -0.297 3.874 4.170 0.002 0.000 0.243 28 I C 2.434 178.656 176.117 0.176 0.000 1.085 28 I CA 1.349 62.744 61.300 0.157 0.000 1.347 28 I CB -0.331 37.721 38.000 0.087 0.000 1.044 28 I HN 0.316 nan 8.210 nan 0.000 0.408 29 L N -0.356 120.944 121.223 0.129 0.000 2.046 29 L HA -0.198 4.143 4.340 0.002 0.000 0.208 29 L C 2.549 179.485 176.870 0.110 0.000 1.077 29 L CA 0.982 55.884 54.840 0.102 0.000 0.747 29 L CB -0.564 41.537 42.059 0.071 0.000 0.896 29 L HN 0.094 nan 8.230 nan 0.000 0.432 30 V N -0.825 119.157 119.914 0.113 0.000 2.358 30 V HA -0.304 3.817 4.120 0.002 0.000 0.246 30 V C 2.326 178.463 176.094 0.073 0.000 1.047 30 V CA 1.815 64.154 62.300 0.065 0.000 1.035 30 V CB -0.715 31.122 31.823 0.023 0.000 0.658 30 V HN 0.422 nan 8.190 nan 0.000 0.452 31 H N -0.230 118.918 119.070 0.130 0.000 2.290 31 H HA -0.128 4.429 4.556 0.001 0.000 0.298 31 H C 2.187 177.614 175.328 0.166 0.000 1.087 31 H CA 2.096 58.278 56.048 0.222 0.000 1.291 31 H CB -0.271 29.642 29.762 0.252 0.000 1.369 31 H HN 0.256 nan 8.280 nan 0.000 0.492 32 L N -0.398 120.954 121.223 0.215 0.000 2.083 32 L HA -0.175 4.166 4.340 0.002 0.000 0.209 32 L C 2.731 179.634 176.870 0.054 0.000 1.083 32 L CA 0.835 55.727 54.840 0.087 0.000 0.752 32 L CB -0.525 41.581 42.059 0.078 0.000 0.899 32 L HN 0.356 nan 8.230 nan 0.000 0.433 33 A N 0.566 123.446 122.820 0.100 0.000 1.877 33 A HA -0.182 4.139 4.320 0.002 0.000 0.216 33 A C 2.191 179.874 177.584 0.166 0.000 1.186 33 A CA 1.599 53.730 52.037 0.156 0.000 0.620 33 A CB -0.675 18.386 19.000 0.102 0.000 0.822 33 A HN 0.345 nan 8.150 nan 0.000 0.443 34 I N -0.829 119.786 120.570 0.075 0.000 2.286 34 I HA -0.223 3.948 4.170 0.002 0.000 0.248 34 I C 2.374 178.451 176.117 -0.066 0.000 1.115 34 I CA 0.949 62.250 61.300 0.001 0.000 1.392 34 I CB -0.306 37.679 38.000 -0.024 0.000 1.065 34 I HN 0.336 nan 8.210 nan 0.000 0.418 35 L N 0.365 121.549 121.223 -0.066 0.000 2.042 35 L HA -0.219 4.122 4.340 0.002 0.000 0.210 35 L C 2.401 179.071 176.870 -0.333 0.000 1.076 35 L CA 1.955 56.546 54.840 -0.415 0.000 0.749 35 L CB -0.481 41.229 42.059 -0.581 0.000 0.893 35 L HN 0.108 nan 8.230 nan 0.000 0.432 36 S N -2.055 113.498 115.700 -0.245 0.000 2.528 36 S HA 0.061 4.532 4.470 0.002 0.000 0.219 36 S C 1.160 175.449 174.600 -0.518 0.000 0.985 36 S CA 0.193 58.180 58.200 -0.354 0.000 0.914 36 S CB -0.254 62.726 63.200 -0.367 0.000 0.776 36 S HN 0.546 nan 8.310 nan 0.000 0.526 37 H N 1.209 120.187 119.070 -0.152 0.000 2.674 37 H HA 0.248 4.805 4.556 0.002 0.000 0.274 37 H C 0.426 175.649 175.328 -0.176 0.000 1.121 37 H CA 0.308 56.278 56.048 -0.130 0.000 1.132 37 H CB 0.510 30.215 29.762 -0.094 0.000 1.606 37 H HN 0.417 nan 8.280 nan 0.000 0.558 38 T N -2.046 112.381 114.554 -0.211 0.000 2.901 38 T HA 0.232 4.583 4.350 0.002 0.000 0.293 38 T C 1.340 175.878 174.700 -0.269 0.000 1.084 38 T CA -0.379 61.521 62.100 -0.333 0.000 1.008 38 T CB 2.348 70.648 68.868 -0.945 0.000 1.170 38 T HN 0.059 nan 8.240 nan 0.000 0.509 39 T N -2.166 112.298 114.554 -0.150 0.000 3.051 39 T HA 0.042 4.393 4.350 0.002 0.000 0.255 39 T C 1.660 176.380 174.700 0.034 0.000 1.085 39 T CA 0.133 62.206 62.100 -0.046 0.000 1.109 39 T CB -0.384 68.504 68.868 0.032 0.000 0.921 39 T HN 0.857 nan 8.240 nan 0.000 0.488 40 W N -0.299 121.022 121.300 0.035 0.000 2.576 40 W HA 0.176 4.836 4.660 0.000 0.000 0.270 40 W C 1.504 178.080 176.519 0.095 0.000 1.255 40 W CA -0.470 56.902 57.345 0.046 0.000 1.314 40 W CB -0.763 28.702 29.460 0.009 0.000 1.101 40 W HN 0.067 nan 8.180 nan 0.000 0.595 41 F N 3.670 123.426 119.950 -0.323 0.000 2.128 41 F HA 0.087 4.615 4.527 0.001 0.000 0.295 41 F C -0.669 174.911 175.800 -0.366 0.000 1.100 41 F CA -0.144 57.637 58.000 -0.365 0.000 1.260 41 F CB -1.966 36.547 39.000 -0.812 0.000 1.009 41 F HN -0.254 nan 8.300 nan 0.000 0.476 42 P HA -0.091 nan 4.420 nan 0.000 0.218 42 P C 1.550 178.880 177.300 0.050 0.000 1.149 42 P CA 2.188 65.166 63.100 -0.204 0.000 0.817 42 P CB -0.275 31.331 31.700 -0.156 0.000 0.785 43 A N -1.403 121.493 122.820 0.126 0.000 1.969 43 A HA -0.222 4.099 4.320 0.002 0.000 0.218 43 A C 2.205 179.952 177.584 0.272 0.000 1.169 43 A CA 1.157 53.304 52.037 0.184 0.000 0.635 43 A CB -1.829 17.284 19.000 0.188 0.000 0.810 43 A HN 0.123 nan 8.150 nan 0.000 0.445 44 Y N -0.476 119.945 120.300 0.201 0.000 2.128 44 Y HA -0.249 4.303 4.550 0.003 0.000 0.284 44 Y C 2.039 178.153 175.900 0.358 0.000 1.154 44 Y CA 1.737 59.989 58.100 0.254 0.000 1.149 44 Y CB -0.479 38.157 38.460 0.293 0.000 0.976 44 Y HN 0.471 nan 8.280 nan 0.000 0.505 45 W N 0.256 121.601 121.300 0.076 0.000 2.388 45 W HA -0.111 4.549 4.660 0.000 0.000 0.294 45 W C 2.559 179.041 176.519 -0.060 0.000 1.212 45 W CA 1.386 58.679 57.345 -0.087 0.000 1.271 45 W CB -1.398 28.052 29.460 -0.016 0.000 1.126 45 W HN 0.214 nan 8.180 nan 0.000 0.535 46 Q N 0.366 120.304 119.800 0.230 0.000 2.170 46 Q HA 0.087 4.428 4.340 0.002 0.000 0.203 46 Q C 1.662 177.715 176.000 0.088 0.000 0.976 46 Q CA 1.813 57.696 55.803 0.135 0.000 0.858 46 Q CB -0.598 28.209 28.738 0.115 0.000 0.907 46 Q HN 0.187 nan 8.270 nan 0.000 0.433 47 G N -1.585 107.271 108.800 0.093 0.000 2.578 47 G HA2 -0.141 3.820 3.960 0.002 0.000 0.275 47 G HA3 -0.141 3.820 3.960 0.002 0.000 0.275 47 G C 0.957 175.896 174.900 0.064 0.000 1.271 47 G CA 0.610 45.750 45.100 0.067 0.000 0.941 47 G HN 1.360 nan 8.290 nan 0.000 0.564 48 G N -3.139 105.690 108.800 0.048 0.000 2.304 48 G HA2 -0.003 3.958 3.960 0.002 0.000 0.252 48 G HA3 -0.003 3.958 3.960 0.002 0.000 0.252 48 G C 1.240 176.166 174.900 0.043 0.000 1.014 48 G CA 1.783 46.907 45.100 0.040 0.000 0.619 48 G HN 2.500 nan 8.290 nan 0.000 0.525 49 V N -0.047 119.899 119.914 0.054 0.000 2.242 49 V HA 0.504 4.625 4.120 0.002 0.000 0.242 49 V C 1.356 177.476 176.094 0.044 0.000 1.240 49 V CA 0.087 62.417 62.300 0.051 0.000 1.211 49 V CB 0.148 32.008 31.823 0.063 0.000 1.338 49 V HN 0.357 nan 8.190 nan 0.000 0.499 50 K N 3.379 123.800 120.400 0.034 0.000 2.465 50 K HA 0.106 4.427 4.320 0.002 0.000 0.176 50 K C 1.489 178.104 176.600 0.025 0.000 1.104 50 K CA 0.620 56.924 56.287 0.029 0.000 1.160 50 K CB 0.091 32.605 32.500 0.024 0.000 1.607 50 K HN 0.756 nan 8.250 nan 0.000 0.469 51 K N 0.250 120.662 120.400 0.020 0.000 2.353 51 K HA 0.054 4.375 4.320 0.002 0.000 0.191 51 K C 0.722 177.332 176.600 0.017 0.000 1.102 51 K CA 0.912 57.209 56.287 0.017 0.000 1.131 51 K CB -0.113 32.396 32.500 0.015 0.000 1.566 51 K HN 0.437 nan 8.250 nan 0.000 0.490 52 A N -0.857 121.972 122.820 0.014 0.000 3.085 52 A HA 0.227 4.548 4.320 0.002 0.000 0.205 52 A C 0.181 177.771 177.584 0.010 0.000 2.632 52 A CA 0.175 52.220 52.037 0.013 0.000 1.581 52 A CB -1.779 17.229 19.000 0.013 0.000 0.242 52 A HN 0.851 nan 8.150 nan 0.000 0.557 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.321 4.320 0.002 0.000 0.244 53 A CA 0.000 52.042 52.037 0.008 0.000 0.836 53 A CB 0.000 19.005 19.000 0.008 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486