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 1nkz_1_D 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 2.001 116.552 114.554 -0.004 0.000 2.897 2 T HA 0.258 4.608 4.350 0.000 0.000 0.304 2 T C 0.320 175.017 174.700 -0.004 0.000 1.051 2 T CA 1.063 63.160 62.100 -0.005 0.000 1.132 2 T CB -0.564 68.300 68.868 -0.006 0.000 1.066 2 T HN 0.433 nan 8.240 nan 0.000 0.518 3 L N 2.418 123.638 121.223 -0.004 0.000 2.304 3 L HA 0.503 4.844 4.340 0.000 0.000 0.268 3 L C 1.252 178.120 176.870 -0.003 0.000 1.010 3 L CA -1.293 53.545 54.840 -0.002 0.000 0.813 3 L CB 1.509 43.569 42.059 0.001 0.000 1.315 3 L HN 0.696 nan 8.230 nan 0.000 0.445 4 T N -1.894 112.659 114.554 -0.001 0.000 2.795 4 T HA 0.152 4.502 4.350 0.000 0.000 0.314 4 T C 1.203 175.903 174.700 -0.000 0.000 1.069 4 T CA 0.012 62.112 62.100 -0.001 0.000 1.071 4 T CB 1.047 69.916 68.868 0.001 0.000 0.988 4 T HN 0.680 nan 8.240 nan 0.000 0.543 5 A N 0.564 123.382 122.820 -0.002 0.000 1.892 5 A HA -0.173 4.147 4.320 0.000 0.000 0.218 5 A C 2.342 179.929 177.584 0.004 0.000 1.188 5 A CA 2.183 54.218 52.037 -0.003 0.000 0.631 5 A CB -1.255 17.743 19.000 -0.004 0.000 0.822 5 A HN 1.063 nan 8.150 nan 0.000 0.447 6 E N -0.644 119.561 120.200 0.009 0.000 2.051 6 E HA -0.266 4.084 4.350 0.000 0.000 0.192 6 E C 2.189 178.804 176.600 0.024 0.000 0.991 6 E CA 1.515 57.925 56.400 0.017 0.000 0.799 6 E CB -0.174 29.535 29.700 0.015 0.000 0.748 6 E HN 0.764 nan 8.360 nan 0.000 0.449 7 Q N -0.231 119.580 119.800 0.018 0.000 2.172 7 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 7 Q C 2.238 178.256 176.000 0.030 0.000 0.964 7 Q CA 1.170 56.986 55.803 0.021 0.000 0.855 7 Q CB 0.018 28.762 28.738 0.009 0.000 0.918 7 Q HN 0.152 nan 8.270 nan 0.000 0.444 8 S N 0.405 116.119 115.700 0.023 0.000 2.368 8 S HA -0.176 4.294 4.470 0.000 0.000 0.225 8 S C 1.731 176.365 174.600 0.057 0.000 1.030 8 S CA 1.052 59.268 58.200 0.026 0.000 0.999 8 S CB -0.003 63.194 63.200 -0.005 0.000 0.844 8 S HN 0.296 nan 8.310 nan 0.000 0.459 9 E N 0.873 121.103 120.200 0.050 0.000 2.106 9 E HA -0.105 4.245 4.350 0.000 0.000 0.192 9 E C 2.117 178.788 176.600 0.118 0.000 0.984 9 E CA 0.938 57.384 56.400 0.078 0.000 0.806 9 E CB -0.320 29.410 29.700 0.050 0.000 0.750 9 E HN 0.689 nan 8.360 nan 0.000 0.458 10 E N 0.631 120.892 120.200 0.101 0.000 2.077 10 E HA -0.181 4.170 4.350 0.000 0.000 0.193 10 E C 2.162 178.880 176.600 0.196 0.000 0.989 10 E CA 0.656 57.135 56.400 0.131 0.000 0.800 10 E CB -0.119 29.638 29.700 0.096 0.000 0.746 10 E HN 0.039 nan 8.360 nan 0.000 0.452 11 L N 0.530 121.840 121.223 0.145 0.000 2.046 11 L HA -0.180 4.160 4.340 0.000 0.000 0.208 11 L C 2.168 179.171 176.870 0.221 0.000 1.077 11 L CA 1.986 56.914 54.840 0.147 0.000 0.747 11 L CB -0.540 41.568 42.059 0.081 0.000 0.896 11 L HN 0.106 nan 8.230 nan 0.000 0.432 12 H N -0.263 118.862 119.070 0.092 0.000 2.457 12 H HA -0.079 4.477 4.556 0.000 0.000 0.294 12 H C 2.128 177.503 175.328 0.079 0.000 1.064 12 H CA 1.590 57.681 56.048 0.072 0.000 1.330 12 H CB 0.113 29.899 29.762 0.040 0.000 1.395 12 H HN 0.344 nan 8.280 nan 0.000 0.541 13 K N -0.725 119.751 120.400 0.126 0.000 2.103 13 K HA -0.202 4.118 4.320 0.000 0.000 0.207 13 K C 1.647 178.205 176.600 -0.069 0.000 1.048 13 K CA 1.608 57.902 56.287 0.011 0.000 0.930 13 K CB -0.178 32.329 32.500 0.012 0.000 0.716 13 K HN 0.372 nan 8.250 nan 0.000 0.444 14 Y N 0.161 120.439 120.300 -0.037 0.000 2.314 14 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 14 Y C 2.186 178.043 175.900 -0.072 0.000 1.129 14 Y CA 0.639 58.716 58.100 -0.037 0.000 1.201 14 Y CB -0.109 38.342 38.460 -0.014 0.000 0.999 14 Y HN -0.190 nan 8.280 nan 0.000 0.541 15 V N -0.424 119.495 119.914 0.009 0.000 2.379 15 V HA -0.264 3.857 4.120 0.000 0.000 0.245 15 V C 2.171 178.156 176.094 -0.182 0.000 1.044 15 V CA 1.204 63.438 62.300 -0.110 0.000 1.036 15 V CB -0.479 31.220 31.823 -0.206 0.000 0.664 15 V HN 0.311 nan 8.190 nan 0.000 0.453 16 I N 0.327 120.737 120.570 -0.266 0.000 2.226 16 I HA -0.181 3.989 4.170 0.000 0.000 0.245 16 I C 2.289 178.347 176.117 -0.098 0.000 1.100 16 I CA 1.634 62.824 61.300 -0.184 0.000 1.374 16 I CB -1.211 36.687 38.000 -0.170 0.000 1.057 16 I HN 0.335 nan 8.210 nan 0.000 0.413 17 D N 0.854 121.193 120.400 -0.102 0.000 2.144 17 D HA -0.110 4.530 4.640 0.000 0.000 0.199 17 D C 2.256 178.536 176.300 -0.033 0.000 0.984 17 D CA 1.485 55.433 54.000 -0.086 0.000 0.834 17 D CB -0.401 40.304 40.800 -0.159 0.000 0.955 17 D HN 0.361 nan 8.370 nan 0.000 0.465 18 G N -0.054 108.740 108.800 -0.011 0.000 2.402 18 G HA2 -0.227 3.734 3.960 0.000 0.000 0.216 18 G HA3 -0.227 3.734 3.960 0.000 0.000 0.216 18 G C 1.698 176.635 174.900 0.062 0.000 1.162 18 G CA 1.360 46.483 45.100 0.038 0.000 0.777 18 G HN 0.222 nan 8.290 nan 0.000 0.539 19 T N 0.591 115.155 114.554 0.017 0.000 2.759 19 T HA -0.099 4.252 4.350 0.000 0.000 0.269 19 T C 2.480 177.231 174.700 0.084 0.000 1.042 19 T CA 1.220 63.337 62.100 0.029 0.000 1.140 19 T CB -0.126 68.723 68.868 -0.031 0.000 0.864 19 T HN 0.255 nan 8.240 nan 0.000 0.455 20 R N 0.211 120.736 120.500 0.042 0.000 2.092 20 R HA 0.010 4.350 4.340 0.000 0.000 0.231 20 R C 2.512 178.847 176.300 0.059 0.000 1.119 20 R CA 0.728 56.852 56.100 0.040 0.000 0.970 20 R CB -0.539 29.763 30.300 0.003 0.000 0.864 20 R HN 0.229 nan 8.270 nan 0.000 0.440 21 V N 0.628 120.580 119.914 0.063 0.000 2.295 21 V HA -0.267 3.853 4.120 0.000 0.000 0.246 21 V C 1.894 178.040 176.094 0.088 0.000 1.049 21 V CA 1.835 64.170 62.300 0.060 0.000 1.024 21 V CB -0.539 31.316 31.823 0.054 0.000 0.648 21 V HN 0.220 nan 8.190 nan 0.000 0.447 22 F N 0.179 120.134 119.950 0.007 0.000 2.091 22 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 22 F C 2.186 178.001 175.800 0.025 0.000 1.103 22 F CA 2.105 60.115 58.000 0.017 0.000 1.228 22 F CB -0.247 38.762 39.000 0.014 0.000 0.984 22 F HN 0.129 nan 8.300 nan 0.000 0.477 23 L N 0.642 122.026 121.223 0.268 0.000 2.012 23 L HA -0.079 4.261 4.340 0.000 0.000 0.210 23 L C 2.447 179.356 176.870 0.064 0.000 1.073 23 L CA 2.354 57.291 54.840 0.161 0.000 0.748 23 L CB -1.589 40.536 42.059 0.110 0.000 0.891 23 L HN 0.199 nan 8.230 nan 0.000 0.431 24 G N -0.459 108.363 108.800 0.037 0.000 2.446 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 24 G C 1.596 176.494 174.900 -0.004 0.000 1.168 24 G CA 1.146 46.252 45.100 0.012 0.000 0.771 24 G HN 0.459 nan 8.290 nan 0.000 0.551 25 L N 0.716 121.910 121.223 -0.048 0.000 2.046 25 L HA -0.050 4.290 4.340 0.000 0.000 0.208 25 L C 3.395 180.222 176.870 -0.072 0.000 1.077 25 L CA 1.020 55.808 54.840 -0.087 0.000 0.747 25 L CB -0.435 41.520 42.059 -0.174 0.000 0.896 25 L HN 0.302 nan 8.230 nan 0.000 0.432 26 A N -0.009 122.760 122.820 -0.085 0.000 1.972 26 A HA -0.132 4.188 4.320 0.000 0.000 0.219 26 A C 2.275 180.005 177.584 0.245 0.000 1.169 26 A CA 1.313 53.392 52.037 0.070 0.000 0.635 26 A CB -0.571 18.503 19.000 0.123 0.000 0.810 26 A HN 0.355 nan 8.150 nan 0.000 0.446 27 L N -0.779 120.523 121.223 0.133 0.000 2.056 27 L HA -0.133 4.208 4.340 0.000 0.000 0.207 27 L C 2.532 179.519 176.870 0.196 0.000 1.078 27 L CA 0.905 55.829 54.840 0.140 0.000 0.749 27 L CB -0.476 41.619 42.059 0.060 0.000 0.901 27 L HN 0.238 nan 8.230 nan 0.000 0.433 28 V N 0.154 120.150 119.914 0.137 0.000 2.287 28 V HA -0.329 3.791 4.120 0.000 0.000 0.248 28 V C 2.771 178.992 176.094 0.212 0.000 1.053 28 V CA 1.898 64.296 62.300 0.164 0.000 1.027 28 V CB -0.962 30.912 31.823 0.085 0.000 0.646 28 V HN 0.497 nan 8.190 nan 0.000 0.447 29 A N -0.740 122.161 122.820 0.136 0.000 1.908 29 A HA -0.291 4.029 4.320 0.000 0.000 0.218 29 A C 1.995 179.625 177.584 0.078 0.000 1.181 29 A CA 2.391 54.465 52.037 0.062 0.000 0.627 29 A CB -0.822 18.152 19.000 -0.043 0.000 0.818 29 A HN 0.708 nan 8.150 nan 0.000 0.445 30 H N -2.395 116.765 119.070 0.151 0.000 2.389 30 H HA -0.022 4.534 4.556 0.000 0.000 0.299 30 H C 1.688 177.227 175.328 0.351 0.000 1.081 30 H CA 1.726 57.917 56.048 0.239 0.000 1.345 30 H CB -0.308 29.597 29.762 0.239 0.000 1.393 30 H HN 0.576 nan 8.280 nan 0.000 0.520 31 F N 0.999 121.128 119.950 0.298 0.000 2.095 31 F HA -0.191 4.337 4.527 0.001 0.000 0.298 31 F C 1.831 177.793 175.800 0.270 0.000 1.104 31 F CA 1.256 59.414 58.000 0.263 0.000 1.232 31 F CB -0.519 38.576 39.000 0.158 0.000 0.987 31 F HN 0.047 nan 8.300 nan 0.000 0.475 32 L N -0.099 121.186 121.223 0.103 0.000 2.046 32 L HA -0.212 4.129 4.340 0.000 0.000 0.208 32 L C 2.815 179.668 176.870 -0.029 0.000 1.077 32 L CA 1.267 56.090 54.840 -0.030 0.000 0.747 32 L CB -1.270 40.823 42.059 0.056 0.000 0.896 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 A N -0.150 122.715 122.820 0.074 0.000 1.898 33 A HA -0.263 4.057 4.320 0.000 0.000 0.216 33 A C 2.179 179.909 177.584 0.244 0.000 1.181 33 A CA 1.475 53.580 52.037 0.113 0.000 0.620 33 A CB -0.843 18.195 19.000 0.063 0.000 0.819 33 A HN 0.425 nan 8.150 nan 0.000 0.442 34 F N 1.544 121.618 119.950 0.207 0.000 2.161 34 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 34 F C 2.333 178.061 175.800 -0.119 0.000 1.089 34 F CA 1.939 59.976 58.000 0.063 0.000 1.282 34 F CB -0.340 38.619 39.000 -0.069 0.000 1.010 34 F HN 0.182 nan 8.300 nan 0.000 0.485 35 S N -0.132 115.330 115.700 -0.396 0.000 2.406 35 S HA 0.092 4.562 4.470 0.000 0.000 0.228 35 S C 1.887 176.295 174.600 -0.320 0.000 1.020 35 S CA 0.836 58.729 58.200 -0.511 0.000 0.965 35 S CB -0.342 62.550 63.200 -0.514 0.000 0.798 35 S HN 0.505 nan 8.310 nan 0.000 0.488 36 A N 0.105 122.810 122.820 -0.191 0.000 2.431 36 A HA 0.453 4.773 4.320 0.000 0.000 0.239 36 A C 0.786 178.329 177.584 -0.068 0.000 1.230 36 A CA -0.021 51.948 52.037 -0.113 0.000 0.928 36 A CB 0.455 19.410 19.000 -0.074 0.000 1.006 36 A HN 0.297 nan 8.150 nan 0.000 0.520 37 T N -0.611 113.914 114.554 -0.048 0.000 2.916 37 T HA 0.494 4.844 4.350 0.000 0.000 0.292 37 T C -2.260 172.463 174.700 0.039 0.000 1.064 37 T CA -0.962 61.152 62.100 0.023 0.000 1.011 37 T CB 1.739 70.661 68.868 0.091 0.000 1.152 37 T HN -0.068 nan 8.240 nan 0.000 0.510 38 P HA 0.091 nan 4.420 nan 0.000 0.233 38 P C -0.285 177.157 177.300 0.236 0.000 1.167 38 P CA -0.136 63.033 63.100 0.115 0.000 0.770 38 P CB 0.056 31.816 31.700 0.099 0.000 0.837 39 W N 1.975 123.307 121.300 0.055 0.000 2.343 39 W HA -0.011 4.649 4.660 0.001 0.000 0.337 39 W C 0.568 177.116 176.519 0.047 0.000 1.320 39 W CA 0.271 57.665 57.345 0.082 0.000 1.290 39 W CB -0.187 29.317 29.460 0.073 0.000 1.206 39 W HN -0.020 nan 8.180 nan 0.000 0.565 40 L N 5.085 126.063 121.223 -0.408 0.000 4.429 40 L HA -0.422 3.918 4.340 0.000 0.000 0.422 40 L C 0.966 177.454 176.870 -0.637 0.000 1.149 40 L CA 0.834 55.253 54.840 -0.703 0.000 0.972 40 L CB -3.039 38.614 42.059 -0.678 0.000 2.059 40 L HN 0.891 nan 8.230 nan 0.000 0.870 41 H N 0.000 119.021 119.070 -0.082 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 56.002 56.048 -0.077 0.000 0.000 41 H CB 0.000 29.740 29.762 -0.036 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000