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 1pxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKGCATCSIG AACLVDGPIP DFEIAGATGL FGLWG 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 N HA 0.000 4.768 4.740 0.047 0.000 0.220 1 N C 0.000 175.552 175.510 0.070 0.000 1.280 1 N CA 0.000 53.098 53.050 0.080 0.000 0.885 1 N CB 0.000 38.567 38.487 0.133 0.000 1.341 2 K N 0.335 120.767 120.400 0.053 0.000 2.504 2 K HA -0.156 4.185 4.320 0.034 0.000 0.195 2 K C 1.445 178.073 176.600 0.048 0.000 1.036 2 K CA 1.124 57.436 56.287 0.041 0.000 0.984 2 K CB 0.122 32.639 32.500 0.030 0.000 0.788 2 K HN 0.319 8.597 8.250 0.048 0.000 0.488 3 G N -0.789 108.055 108.800 0.072 0.000 2.404 3 G HA2 -0.092 3.903 3.960 0.059 0.000 0.215 3 G HA3 -0.092 3.934 3.960 0.110 0.000 0.215 3 G C 0.916 175.850 174.900 0.056 0.000 1.174 3 G CA 1.068 46.214 45.100 0.078 0.000 0.780 3 G HN 0.152 8.427 8.290 0.088 0.068 0.537 4 C N 1.523 120.861 119.300 0.064 0.000 2.842 4 C HA -0.031 4.390 4.460 -0.065 0.000 0.472 4 C C -0.224 174.756 174.990 -0.016 0.000 1.272 4 C CA -0.730 58.281 59.018 -0.012 0.000 1.549 4 C CB -3.418 24.313 27.740 -0.016 0.000 1.870 4 C HN -0.021 8.273 8.230 0.108 0.000 0.613 5 A N 1.390 124.207 122.820 -0.006 0.000 2.081 5 A HA 0.168 4.487 4.320 -0.002 0.000 0.214 5 A C 1.908 179.481 177.584 -0.018 0.000 1.158 5 A CA 1.950 53.984 52.037 -0.005 0.000 0.724 5 A CB 0.278 19.281 19.000 0.004 0.000 0.826 5 A HN 0.010 8.058 8.150 0.003 0.104 0.463 6 T N -0.313 114.223 114.554 -0.030 0.000 3.098 6 T HA -0.168 4.169 4.350 -0.023 0.000 0.266 6 T C -0.413 174.261 174.700 -0.043 0.000 1.145 6 T CA 1.774 63.854 62.100 -0.034 0.000 1.092 6 T CB -0.493 68.350 68.868 -0.040 0.000 0.908 6 T HN 0.410 8.599 8.240 -0.032 0.031 0.526 7 C N -3.499 115.770 119.300 -0.052 0.000 3.208 7 C HA 0.298 4.737 4.460 -0.037 0.000 0.250 7 C C 0.264 175.231 174.990 -0.039 0.000 2.195 7 C CA -3.327 55.660 59.018 -0.051 0.000 1.303 7 C CB -0.529 27.163 27.740 -0.080 0.000 2.376 7 C HN -0.763 7.361 8.230 -0.053 0.074 0.545 8 S N 1.503 117.189 115.700 -0.023 0.000 2.440 8 S HA -0.289 4.177 4.470 -0.005 0.000 0.238 8 S C 1.000 175.597 174.600 -0.004 0.000 1.010 8 S CA 3.471 61.666 58.200 -0.008 0.000 0.972 8 S CB -0.086 63.113 63.200 -0.002 0.000 0.774 8 S HN -0.351 7.947 8.310 -0.021 0.000 0.501 9 I N -0.301 120.264 120.570 -0.008 0.000 2.064 9 I HA -0.304 3.865 4.170 -0.001 0.000 0.234 9 I C 0.407 176.525 176.117 0.002 0.000 1.019 9 I CA 2.152 63.450 61.300 -0.004 0.000 1.301 9 I CB 0.590 38.587 38.000 -0.006 0.000 1.017 9 I HN -0.482 7.668 8.210 -0.013 0.052 0.392 10 G N -4.119 104.680 108.800 -0.000 0.000 2.348 10 G HA2 -0.159 3.807 3.960 0.011 0.000 0.606 10 G HA3 -0.159 3.809 3.960 0.014 0.000 0.606 10 G C -2.383 172.524 174.900 0.012 0.000 1.466 10 G CA -0.759 44.346 45.100 0.009 0.000 0.950 10 G HN -0.798 7.487 8.290 -0.008 0.000 0.657 11 A N -0.297 122.536 122.820 0.020 0.000 2.347 11 A HA 0.012 4.346 4.320 0.024 0.000 0.287 11 A C -1.154 176.448 177.584 0.031 0.000 1.199 11 A CA 0.171 52.225 52.037 0.027 0.000 0.851 11 A CB -0.583 18.439 19.000 0.035 0.000 1.118 11 A HN 0.272 8.438 8.150 0.026 0.000 0.525 12 A N 4.707 127.546 122.820 0.031 0.000 2.771 12 A HA 0.060 4.400 4.320 0.032 0.000 0.301 12 A C -0.325 177.275 177.584 0.027 0.000 1.194 12 A CA 0.102 52.156 52.037 0.028 0.000 0.837 12 A CB 0.652 19.663 19.000 0.019 0.000 1.438 12 A HN 0.029 8.198 8.150 0.031 0.000 0.436 13 C N 1.817 121.143 119.300 0.043 0.000 2.440 13 C HA -0.226 4.329 4.460 0.030 -0.077 0.278 13 C C 0.868 175.861 174.990 0.004 0.000 1.295 13 C CA 1.322 60.364 59.018 0.040 0.000 1.738 13 C CB -0.310 27.488 27.740 0.098 0.000 1.987 13 C HN 0.579 8.841 8.230 0.054 0.000 0.492 14 L N -7.086 114.144 121.223 0.013 0.000 5.044 14 L HA -0.392 3.952 4.340 0.007 0.000 0.412 14 L C 0.470 177.340 176.870 -0.001 0.000 0.971 14 L CA 0.932 55.773 54.840 0.002 0.000 1.411 14 L CB -2.240 39.812 42.059 -0.012 0.000 1.884 14 L HN -0.153 8.092 8.230 0.025 0.000 0.631 15 V N -0.274 119.646 119.914 0.009 0.000 3.383 15 V HA -0.194 3.921 4.120 -0.009 0.000 0.272 15 V C 0.188 176.296 176.094 0.024 0.000 1.181 15 V CA 2.268 64.577 62.300 0.015 0.000 1.171 15 V CB -0.671 31.184 31.823 0.053 0.000 0.800 15 V HN -0.205 7.907 8.190 0.022 0.092 0.515 16 D N -2.362 118.051 120.400 0.022 0.000 2.395 16 D HA 0.013 4.667 4.640 0.024 0.000 0.226 16 D C -0.574 175.734 176.300 0.013 0.000 1.146 16 D CA -0.288 53.725 54.000 0.021 0.000 0.830 16 D CB -0.627 40.188 40.800 0.023 0.000 0.958 16 D HN 0.049 8.330 8.370 0.021 0.102 0.501 17 G N 1.185 109.990 108.800 0.007 0.000 3.249 17 G HA2 0.064 4.026 3.960 0.005 0.000 0.143 17 G HA3 0.064 4.025 3.960 0.002 0.000 0.143 17 G C -1.362 173.537 174.900 -0.002 0.000 1.393 17 G CA 0.326 45.428 45.100 0.003 0.000 1.216 17 G HN -0.364 7.827 8.290 0.006 0.103 0.728 18 P HA -0.082 4.332 4.420 -0.010 0.000 0.218 18 P C -0.631 176.659 177.300 -0.016 0.000 1.146 18 P CA 0.826 63.919 63.100 -0.012 0.000 0.813 18 P CB 0.477 32.167 31.700 -0.017 0.000 0.778 19 I N -7.979 112.581 120.570 -0.017 0.000 5.579 19 I HA -0.244 3.921 4.170 -0.010 0.000 0.126 19 I C -1.442 174.647 176.117 -0.047 0.000 1.814 19 I CA -0.786 60.502 61.300 -0.020 0.000 2.037 19 I CB -3.403 34.590 38.000 -0.011 0.000 3.362 19 I HN -0.380 7.786 8.210 -0.013 0.036 0.169 20 P HA 0.009 4.368 4.420 -0.103 0.000 0.226 20 P C -0.954 176.220 177.300 -0.210 0.000 1.153 20 P CA 0.480 63.512 63.100 -0.113 0.000 0.777 20 P CB 0.448 32.090 31.700 -0.097 0.000 0.794 21 D N -2.470 117.817 120.400 -0.189 0.000 7.414 21 D HA -0.229 4.376 4.640 -0.058 0.000 0.249 21 D C -0.948 174.973 176.300 -0.631 0.000 2.075 21 D CA 0.161 53.965 54.000 -0.327 0.000 1.907 21 D CB -0.050 40.459 40.800 -0.486 0.000 0.774 21 D HN -0.484 7.783 8.370 -0.098 0.045 0.482 22 F N -4.966 114.985 119.950 0.000 0.000 2.527 22 F HA -0.465 nan 4.527 nan 0.000 0.171 22 F C -0.645 175.154 175.800 -0.002 0.000 1.083 22 F CA -0.211 57.789 58.000 -0.000 0.000 0.793 22 F CB -2.039 36.961 39.000 -0.000 0.000 0.618 22 F HN 0.087 8.549 8.300 0.270 0.000 0.829 23 E N 0.984 121.132 120.200 -0.086 0.000 2.110 23 E HA 0.078 4.360 4.350 -0.113 0.000 0.300 23 E C -1.085 175.512 176.600 -0.005 0.000 1.278 23 E CA -0.809 55.541 56.400 -0.084 0.000 1.365 23 E CB -1.844 27.792 29.700 -0.107 0.000 1.283 23 E HN -0.386 7.826 8.360 -0.071 0.105 0.490 24 I N 0.072 120.667 120.570 0.042 0.000 2.385 24 I HA -0.184 4.003 4.170 0.027 0.000 0.244 24 I C 0.283 176.411 176.117 0.020 0.000 1.089 24 I CA 1.182 62.505 61.300 0.038 0.000 1.410 24 I CB 0.764 38.799 38.000 0.058 0.000 1.117 24 I HN -0.441 7.765 8.210 0.082 0.053 0.429 25 A N -1.537 121.298 122.820 0.027 0.000 2.860 25 A HA -0.257 4.074 4.320 0.019 0.000 0.267 25 A C -0.943 176.642 177.584 0.003 0.000 1.421 25 A CA 0.943 52.987 52.037 0.012 0.000 0.831 25 A CB -1.187 17.813 19.000 0.000 0.000 1.041 25 A HN 0.161 8.340 8.150 0.049 0.000 0.623 26 G N -5.358 103.442 108.800 0.001 0.000 2.681 26 G HA2 -0.120 3.823 3.960 -0.027 0.000 0.232 26 G HA3 -0.120 3.827 3.960 -0.021 0.000 0.232 26 G C -0.902 173.981 174.900 -0.029 0.000 3.566 26 G CA -0.508 44.581 45.100 -0.019 0.000 0.726 26 G HN -0.302 7.967 8.290 0.013 0.028 0.465 27 A N 1.539 124.337 122.820 -0.036 0.000 2.209 27 A HA 0.027 4.336 4.320 -0.019 0.000 0.212 27 A C 1.043 178.559 177.584 -0.114 0.000 1.158 27 A CA 1.711 53.721 52.037 -0.045 0.000 0.742 27 A CB -0.159 18.824 19.000 -0.028 0.000 0.790 27 A HN 0.123 8.254 8.150 -0.030 0.000 0.472 28 T N 1.711 116.173 114.554 -0.153 0.000 2.802 28 T HA -0.526 nan 4.350 nan 0.000 0.269 28 T C 2.306 176.882 174.700 -0.206 0.000 1.062 28 T CA 4.779 66.726 62.100 -0.255 0.000 1.133 28 T CB -0.486 68.069 68.868 -0.522 0.000 0.852 28 T HN -0.046 8.051 8.240 -0.113 0.076 0.485 29 G N 1.183 109.929 108.800 -0.091 0.000 2.550 29 G HA2 -0.373 3.622 3.960 -0.016 0.000 0.222 29 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.222 29 G C 0.655 175.567 174.900 0.021 0.000 1.113 29 G CA 2.049 47.134 45.100 -0.024 0.000 0.748 29 G HN -0.639 7.567 8.290 -0.074 0.040 0.585 30 L N 0.923 122.153 121.223 0.012 0.000 2.131 30 L HA -0.412 4.048 4.340 0.200 0.000 0.210 30 L C 1.928 179.042 176.870 0.407 0.000 1.092 30 L CA 2.215 57.175 54.840 0.200 0.000 0.759 30 L CB -0.467 41.761 42.059 0.283 0.000 0.903 30 L HN -0.189 7.967 8.230 -0.063 0.037 0.435 31 F N -4.300 115.691 119.950 0.069 0.000 2.333 31 F HA -0.198 nan 4.527 nan 0.000 0.300 31 F C 1.616 177.484 175.800 0.113 0.000 1.083 31 F CA 1.622 59.675 58.000 0.089 0.000 1.395 31 F CB -1.567 37.495 39.000 0.103 0.000 1.056 31 F HN 0.452 8.438 8.300 -0.292 0.139 0.529 32 G N -1.127 107.792 108.800 0.198 0.000 2.595 32 G HA2 -0.118 4.032 3.960 0.144 0.000 0.213 32 G HA3 -0.118 3.898 3.960 0.093 0.000 0.213 32 G C 0.496 175.490 174.900 0.157 0.000 1.141 32 G CA 0.830 46.018 45.100 0.146 0.000 0.806 32 G HN -0.381 7.826 8.290 0.135 0.164 0.530 33 L N -0.794 120.546 121.223 0.196 0.000 2.353 33 L HA -0.229 4.187 4.340 0.125 0.000 0.220 33 L C 0.479 177.501 176.870 0.254 0.000 1.133 33 L CA 1.825 56.778 54.840 0.188 0.000 0.798 33 L CB 0.233 42.406 42.059 0.191 0.000 0.922 33 L HN -0.554 7.695 8.230 0.210 0.107 0.445 34 W N -1.874 119.476 121.300 0.085 0.000 2.842 34 W HA 0.112 4.790 4.660 0.030 0.000 0.267 34 W C -0.365 176.178 176.519 0.041 0.000 1.219 34 W CA 0.006 57.380 57.345 0.048 0.000 1.458 34 W CB 2.414 31.888 29.460 0.022 0.000 1.006 34 W HN -0.426 7.949 8.180 0.414 0.053 0.603 35 G N 0.000 108.871 108.800 0.118 0.000 0.000 35 G HA2 0.000 nan 3.960 nan 0.000 0.000 35 G HA3 0.000 3.964 3.960 0.066 0.036 0.000 35 G CA 0.000 45.106 45.100 0.010 0.000 0.000 35 G HN 0.000 8.346 8.290 0.245 0.091 0.000