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 3c57_1_A DATA FIRST_RESID 149 DATA SEQUENCE GLTDQERTLL GLLSEGLTNK QIADRMFLAE KTVKNYVSRL LAKLGMERRT DATA SEQUENCE Q 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 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 149 G C 0.000 174.901 174.900 0.002 0.000 0.946 149 G CA 0.000 45.101 45.100 0.001 0.000 0.502 150 L N 1.017 122.240 121.223 0.000 0.000 2.421 150 L HA 0.529 4.869 4.340 0.000 0.000 0.263 150 L C 1.565 178.433 176.870 -0.004 0.000 1.122 150 L CA -0.620 54.220 54.840 -0.001 0.000 0.804 150 L CB 1.492 43.549 42.059 -0.003 0.000 1.150 150 L HN 0.843 nan 8.230 nan 0.000 0.457 151 T N -2.682 111.869 114.554 -0.005 0.000 2.788 151 T HA 0.195 4.545 4.350 0.000 0.000 0.287 151 T C 1.007 175.697 174.700 -0.017 0.000 1.007 151 T CA 0.052 62.147 62.100 -0.009 0.000 1.005 151 T CB 0.909 69.771 68.868 -0.009 0.000 1.012 151 T HN 0.713 nan 8.240 nan 0.000 0.530 152 D N 0.058 120.446 120.400 -0.019 0.000 2.104 152 D HA -0.091 4.549 4.640 0.000 0.000 0.194 152 D C 2.644 178.922 176.300 -0.038 0.000 0.994 152 D CA 2.686 56.671 54.000 -0.024 0.000 0.830 152 D CB -1.492 39.296 40.800 -0.020 0.000 0.959 152 D HN 0.918 nan 8.370 nan 0.000 0.452 153 Q N -0.065 119.704 119.800 -0.051 0.000 2.084 153 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 153 Q C 2.126 178.072 176.000 -0.090 0.000 0.978 153 Q CA 1.945 57.697 55.803 -0.085 0.000 0.844 153 Q CB -0.841 27.825 28.738 -0.119 0.000 0.898 153 Q HN 0.836 nan 8.270 nan 0.000 0.426 154 E N -0.192 119.969 120.200 -0.065 0.000 2.077 154 E HA -0.165 4.185 4.350 0.000 0.000 0.193 154 E C 2.408 178.987 176.600 -0.034 0.000 0.989 154 E CA 1.103 57.476 56.400 -0.045 0.000 0.800 154 E CB -0.082 29.608 29.700 -0.017 0.000 0.746 154 E HN 0.580 nan 8.360 nan 0.000 0.452 155 R N 0.026 120.509 120.500 -0.029 0.000 2.081 155 R HA -0.099 4.241 4.340 0.000 0.000 0.235 155 R C 2.452 178.734 176.300 -0.029 0.000 1.131 155 R CA 1.635 57.721 56.100 -0.023 0.000 0.960 155 R CB -0.527 29.761 30.300 -0.019 0.000 0.856 155 R HN 0.146 nan 8.270 nan 0.000 0.436 156 T N 1.934 116.465 114.554 -0.039 0.000 2.684 156 T HA -0.140 4.210 4.350 0.000 0.000 0.267 156 T C 1.752 176.424 174.700 -0.047 0.000 1.036 156 T CA 1.164 63.238 62.100 -0.043 0.000 1.148 156 T CB -0.259 68.577 68.868 -0.053 0.000 0.863 156 T HN 0.066 nan 8.240 nan 0.000 0.436 157 L N 0.912 122.101 121.223 -0.057 0.000 2.042 157 L HA 0.044 4.384 4.340 0.000 0.000 0.210 157 L C 2.199 179.052 176.870 -0.028 0.000 1.076 157 L CA 1.514 56.324 54.840 -0.050 0.000 0.749 157 L CB -0.828 41.196 42.059 -0.058 0.000 0.893 157 L HN 0.258 nan 8.230 nan 0.000 0.432 158 L N -0.996 120.214 121.223 -0.022 0.000 2.083 158 L HA -0.157 4.183 4.340 0.000 0.000 0.209 158 L C 2.353 179.215 176.870 -0.015 0.000 1.083 158 L CA 1.390 56.222 54.840 -0.013 0.000 0.752 158 L CB -1.012 41.041 42.059 -0.010 0.000 0.899 158 L HN 0.502 nan 8.230 nan 0.000 0.433 159 G N -0.083 108.705 108.800 -0.019 0.000 2.446 159 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 159 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 159 G C 1.544 176.433 174.900 -0.020 0.000 1.168 159 G CA 0.701 45.790 45.100 -0.018 0.000 0.771 159 G HN 0.309 nan 8.290 nan 0.000 0.551 160 L N -0.120 121.088 121.223 -0.025 0.000 2.093 160 L HA 0.028 4.368 4.340 0.000 0.000 0.208 160 L C 2.911 179.770 176.870 -0.019 0.000 1.085 160 L CA 0.425 55.249 54.840 -0.026 0.000 0.755 160 L CB -0.410 41.627 42.059 -0.036 0.000 0.904 160 L HN 0.186 nan 8.230 nan 0.000 0.435 161 L N -0.928 120.286 121.223 -0.015 0.000 2.083 161 L HA -0.185 4.155 4.340 0.000 0.000 0.209 161 L C 2.690 179.555 176.870 -0.008 0.000 1.083 161 L CA 1.008 55.843 54.840 -0.009 0.000 0.752 161 L CB -0.472 41.585 42.059 -0.004 0.000 0.899 161 L HN 0.185 nan 8.230 nan 0.000 0.433 162 S N -0.503 115.191 115.700 -0.009 0.000 2.399 162 S HA -0.172 4.298 4.470 0.000 0.000 0.231 162 S C 1.729 176.324 174.600 -0.008 0.000 1.022 162 S CA 1.118 59.313 58.200 -0.008 0.000 0.983 162 S CB -0.157 63.038 63.200 -0.008 0.000 0.803 162 S HN 0.457 nan 8.310 nan 0.000 0.480 163 E N -0.122 120.072 120.200 -0.011 0.000 2.435 163 E HA 0.130 4.480 4.350 0.000 0.000 0.195 163 E C 1.291 177.885 176.600 -0.010 0.000 1.029 163 E CA 0.345 56.738 56.400 -0.011 0.000 0.865 163 E CB 0.026 29.717 29.700 -0.014 0.000 0.833 163 E HN 0.545 nan 8.360 nan 0.000 0.510 164 G N 1.093 109.887 108.800 -0.010 0.000 2.141 164 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 164 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 164 G C -0.035 174.859 174.900 -0.010 0.000 0.984 164 G CA -0.290 44.805 45.100 -0.008 0.000 0.660 164 G HN 0.048 nan 8.290 nan 0.000 0.525 165 L N 2.152 123.367 121.223 -0.013 0.000 2.456 165 L HA 0.479 4.819 4.340 0.000 0.000 0.272 165 L C 1.747 178.609 176.870 -0.013 0.000 1.189 165 L CA 0.973 55.803 54.840 -0.016 0.000 0.846 165 L CB 0.622 42.666 42.059 -0.024 0.000 1.111 165 L HN 0.459 nan 8.230 nan 0.000 0.475 166 T N -0.791 113.756 114.554 -0.012 0.000 2.766 166 T HA 0.099 4.449 4.350 0.000 0.000 0.295 166 T C 1.227 175.922 174.700 -0.009 0.000 1.024 166 T CA -0.578 61.517 62.100 -0.008 0.000 1.018 166 T CB 0.409 69.273 68.868 -0.007 0.000 1.002 166 T HN 0.521 nan 8.240 nan 0.000 0.532 167 N N 0.614 119.312 118.700 -0.003 0.000 2.104 167 N HA -0.111 4.629 4.740 0.000 0.000 0.190 167 N C 1.629 177.136 175.510 -0.005 0.000 1.024 167 N CA 1.241 54.291 53.050 0.001 0.000 0.853 167 N CB -0.575 37.917 38.487 0.008 0.000 1.008 167 N HN 0.651 nan 8.380 nan 0.000 0.424 168 K N 1.508 121.904 120.400 -0.006 0.000 2.057 168 K HA -0.042 4.278 4.320 0.000 0.000 0.207 168 K C 1.885 178.473 176.600 -0.021 0.000 1.049 168 K CA 1.323 57.604 56.287 -0.009 0.000 0.931 168 K CB -0.306 32.191 32.500 -0.005 0.000 0.714 168 K HN 0.273 nan 8.250 nan 0.000 0.440 169 Q N -0.300 119.485 119.800 -0.024 0.000 2.124 169 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 169 Q C 2.161 178.126 176.000 -0.058 0.000 0.977 169 Q CA 1.720 57.501 55.803 -0.037 0.000 0.850 169 Q CB -0.130 28.590 28.738 -0.030 0.000 0.901 169 Q HN 0.351 nan 8.270 nan 0.000 0.429 170 I N 0.382 120.923 120.570 -0.048 0.000 2.252 170 I HA -0.257 3.913 4.170 0.000 0.000 0.245 170 I C 2.389 178.455 176.117 -0.085 0.000 1.102 170 I CA 0.869 62.131 61.300 -0.063 0.000 1.385 170 I CB -0.366 37.612 38.000 -0.037 0.000 1.064 170 I HN 0.157 nan 8.210 nan 0.000 0.414 171 A N 0.544 123.331 122.820 -0.055 0.000 1.902 171 A HA -0.237 4.083 4.320 0.000 0.000 0.217 171 A C 1.921 179.443 177.584 -0.104 0.000 1.181 171 A CA 2.074 54.082 52.037 -0.049 0.000 0.623 171 A CB -0.559 18.437 19.000 -0.008 0.000 0.818 171 A HN 0.336 nan 8.150 nan 0.000 0.443 172 D N -0.545 119.792 120.400 -0.105 0.000 2.144 172 D HA -0.094 4.546 4.640 0.000 0.000 0.200 172 D C 2.126 178.227 176.300 -0.332 0.000 0.978 172 D CA 0.796 54.713 54.000 -0.137 0.000 0.833 172 D CB -0.290 40.469 40.800 -0.068 0.000 0.961 172 D HN 0.306 nan 8.370 nan 0.000 0.470 173 R N -0.191 120.122 120.500 -0.311 0.000 2.148 173 R HA 0.101 4.441 4.340 0.000 0.000 0.223 173 R C 1.842 177.743 176.300 -0.665 0.000 1.088 173 R CA 0.555 56.411 56.100 -0.407 0.000 0.985 173 R CB -0.117 30.054 30.300 -0.215 0.000 0.880 173 R HN 0.320 nan 8.270 nan 0.000 0.451 174 M N -0.695 118.591 119.600 -0.523 0.000 2.371 174 M HA 0.181 4.661 4.480 0.000 0.000 0.246 174 M C -0.518 175.607 176.300 -0.292 0.000 1.103 174 M CA -0.046 55.023 55.300 -0.385 0.000 1.010 174 M CB 0.399 32.904 32.600 -0.158 0.000 1.457 174 M HN -0.073 nan 8.290 nan 0.000 0.486 175 F N 0.483 120.438 119.950 0.008 0.000 3.074 175 F HA -0.243 4.284 4.527 0.000 0.000 0.287 175 F C -0.336 175.477 175.800 0.021 0.000 0.932 175 F CA 0.043 58.050 58.000 0.012 0.000 0.995 175 F CB -2.240 36.765 39.000 0.008 0.000 0.966 175 F HN 0.125 nan 8.300 nan 0.000 0.721 176 L N -0.259 121.015 121.223 0.085 0.000 2.301 176 L HA 0.892 5.232 4.340 0.000 0.000 0.264 176 L C 0.631 177.542 176.870 0.067 0.000 1.016 176 L CA -1.174 53.719 54.840 0.090 0.000 0.821 176 L CB 1.677 43.788 42.059 0.087 0.000 1.346 176 L HN 0.137 nan 8.230 nan 0.000 0.429 177 A N 0.352 123.212 122.820 0.066 0.000 2.462 177 A HA 0.074 4.394 4.320 0.000 0.000 0.243 177 A C 1.067 178.675 177.584 0.039 0.000 1.076 177 A CA -0.005 52.060 52.037 0.046 0.000 0.773 177 A CB 0.310 19.332 19.000 0.037 0.000 1.010 177 A HN 0.948 nan 8.150 nan 0.000 0.493 178 E N 1.526 121.741 120.200 0.026 0.000 2.118 178 E HA -0.238 4.112 4.350 0.000 0.000 0.195 178 E C 1.693 178.304 176.600 0.019 0.000 0.992 178 E CA 1.835 58.248 56.400 0.020 0.000 0.804 178 E CB -0.043 29.665 29.700 0.012 0.000 0.741 178 E HN 0.752 nan 8.360 nan 0.000 0.458 179 K N -0.481 119.926 120.400 0.012 0.000 2.097 179 K HA -0.105 4.215 4.320 0.000 0.000 0.206 179 K C 2.037 178.631 176.600 -0.011 0.000 1.049 179 K CA 1.665 57.951 56.287 -0.001 0.000 0.933 179 K CB 0.016 32.511 32.500 -0.008 0.000 0.717 179 K HN 0.088 nan 8.250 nan 0.000 0.442 180 T N 0.408 114.965 114.554 0.005 0.000 2.708 180 T HA -0.123 4.227 4.350 0.000 0.000 0.266 180 T C 1.791 176.527 174.700 0.060 0.000 1.037 180 T CA 1.415 63.513 62.100 -0.005 0.000 1.146 180 T CB -0.134 68.774 68.868 0.068 0.000 0.865 180 T HN -0.021 nan 8.240 nan 0.000 0.435 181 V N 1.584 121.567 119.914 0.114 0.000 2.343 181 V HA -0.183 3.937 4.120 0.000 0.000 0.247 181 V C 2.501 178.653 176.094 0.096 0.000 1.051 181 V CA 1.721 64.110 62.300 0.148 0.000 1.036 181 V CB -0.546 31.325 31.823 0.080 0.000 0.654 181 V HN 0.456 nan 8.190 nan 0.000 0.451 182 K N 0.413 120.837 120.400 0.039 0.000 2.063 182 K HA -0.241 4.079 4.320 0.000 0.000 0.208 182 K C 1.901 178.503 176.600 0.003 0.000 1.048 182 K CA 2.281 58.579 56.287 0.018 0.000 0.928 182 K CB -0.282 32.219 32.500 0.002 0.000 0.713 182 K HN 0.630 nan 8.250 nan 0.000 0.442 183 N N -0.967 117.707 118.700 -0.043 0.000 2.142 183 N HA -0.157 4.583 4.740 0.000 0.000 0.186 183 N C 1.656 177.109 175.510 -0.095 0.000 1.023 183 N CA 1.131 54.119 53.050 -0.103 0.000 0.852 183 N CB -0.154 38.216 38.487 -0.195 0.000 0.998 183 N HN 0.145 nan 8.380 nan 0.000 0.424 184 Y N 1.139 121.437 120.300 -0.003 0.000 2.165 184 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 184 Y C 2.358 178.255 175.900 -0.005 0.000 1.155 184 Y CA 0.683 58.781 58.100 -0.003 0.000 1.164 184 Y CB -0.671 37.786 38.460 -0.004 0.000 0.978 184 Y HN -0.109 nan 8.280 nan 0.000 0.513 185 V N -1.426 118.577 119.914 0.149 0.000 2.358 185 V HA -0.271 3.849 4.120 0.000 0.000 0.246 185 V C 2.508 178.633 176.094 0.052 0.000 1.047 185 V CA 1.953 64.302 62.300 0.081 0.000 1.035 185 V CB -0.910 30.944 31.823 0.053 0.000 0.658 185 V HN 0.411 nan 8.190 nan 0.000 0.452 186 S N -0.357 115.364 115.700 0.035 0.000 2.370 186 S HA -0.270 4.200 4.470 0.000 0.000 0.226 186 S C 2.236 176.849 174.600 0.021 0.000 1.033 186 S CA 2.063 60.273 58.200 0.016 0.000 1.011 186 S CB -0.306 62.892 63.200 -0.002 0.000 0.852 186 S HN 0.556 nan 8.310 nan 0.000 0.457 187 R N 0.252 120.770 120.500 0.030 0.000 2.075 187 R HA 0.039 4.379 4.340 0.000 0.000 0.232 187 R C 2.510 178.839 176.300 0.048 0.000 1.126 187 R CA 1.422 57.544 56.100 0.037 0.000 0.963 187 R CB -0.480 29.851 30.300 0.052 0.000 0.858 187 R HN 0.501 nan 8.270 nan 0.000 0.435 188 L N 0.850 122.111 121.223 0.065 0.000 2.017 188 L HA -0.183 4.157 4.340 0.000 0.000 0.208 188 L C 2.169 179.057 176.870 0.029 0.000 1.073 188 L CA 1.468 56.337 54.840 0.048 0.000 0.745 188 L CB -0.247 41.842 42.059 0.050 0.000 0.894 188 L HN 0.352 nan 8.230 nan 0.000 0.432 189 L N -0.391 120.848 121.223 0.026 0.000 2.083 189 L HA -0.186 4.154 4.340 0.000 0.000 0.209 189 L C 2.852 179.730 176.870 0.014 0.000 1.083 189 L CA 1.032 55.882 54.840 0.017 0.000 0.752 189 L CB -0.814 41.253 42.059 0.014 0.000 0.899 189 L HN 0.335 nan 8.230 nan 0.000 0.433 190 A N 0.242 123.071 122.820 0.015 0.000 1.902 190 A HA -0.220 4.100 4.320 0.000 0.000 0.217 190 A C 2.353 179.944 177.584 0.012 0.000 1.181 190 A CA 1.636 53.680 52.037 0.011 0.000 0.623 190 A CB -0.324 18.682 19.000 0.010 0.000 0.818 190 A HN 0.310 nan 8.150 nan 0.000 0.443 191 K N -0.469 119.940 120.400 0.016 0.000 2.026 191 K HA -0.043 4.277 4.320 0.000 0.000 0.208 191 K C 1.845 178.452 176.600 0.011 0.000 1.048 191 K CA 1.387 57.683 56.287 0.015 0.000 0.929 191 K CB -0.418 32.094 32.500 0.019 0.000 0.713 191 K HN 0.476 nan 8.250 nan 0.000 0.439 192 L N 0.137 121.367 121.223 0.011 0.000 2.191 192 L HA -0.114 4.226 4.340 0.000 0.000 0.212 192 L C 2.298 179.172 176.870 0.006 0.000 1.103 192 L CA 1.105 55.949 54.840 0.008 0.000 0.769 192 L CB -0.538 41.526 42.059 0.007 0.000 0.908 192 L HN 0.325 nan 8.230 nan 0.000 0.438 193 G N -0.895 107.909 108.800 0.007 0.000 2.848 193 G HA2 0.064 4.024 3.960 0.000 0.000 0.208 193 G HA3 0.064 4.024 3.960 0.000 0.000 0.208 193 G C 0.714 175.617 174.900 0.005 0.000 1.152 193 G CA -0.004 45.099 45.100 0.005 0.000 0.789 193 G HN 0.115 nan 8.290 nan 0.000 0.531 194 M N 0.270 119.873 119.600 0.005 0.000 2.664 194 M HA 0.503 4.983 4.480 0.000 0.000 0.314 194 M C -0.629 175.674 176.300 0.004 0.000 1.200 194 M CA -0.654 54.648 55.300 0.005 0.000 0.916 194 M CB 2.380 34.983 32.600 0.005 0.000 1.717 194 M HN 0.238 nan 8.290 nan 0.000 0.470 195 E N 0.521 120.723 120.200 0.004 0.000 2.416 195 E HA 0.535 4.885 4.350 0.000 0.000 0.273 195 E C -1.251 175.350 176.600 0.003 0.000 0.935 195 E CA -1.111 55.291 56.400 0.003 0.000 0.784 195 E CB 1.842 31.543 29.700 0.003 0.000 1.301 195 E HN 0.538 nan 8.360 nan 0.000 0.454 196 R N 0.772 121.273 120.500 0.003 0.000 2.538 196 R HA 0.003 4.343 4.340 0.000 0.000 0.282 196 R C 1.063 177.365 176.300 0.002 0.000 1.009 196 R CA 0.551 56.652 56.100 0.003 0.000 1.063 196 R CB 0.389 30.691 30.300 0.002 0.000 0.945 196 R HN 0.663 nan 8.270 nan 0.000 0.414 197 R N 0.161 120.662 120.500 0.002 0.000 2.362 197 R HA 0.060 4.400 4.340 0.000 0.000 0.227 197 R C 0.128 176.429 176.300 0.002 0.000 0.905 197 R CA 0.203 56.304 56.100 0.002 0.000 1.067 197 R CB 0.420 30.721 30.300 0.002 0.000 1.078 197 R HN 0.583 nan 8.270 nan 0.000 0.516 198 T N -3.244 111.311 114.554 0.002 0.000 2.883 198 T HA 0.310 4.660 4.350 0.000 0.000 0.284 198 T C -0.095 174.606 174.700 0.002 0.000 1.041 198 T CA -0.829 61.272 62.100 0.002 0.000 1.007 198 T CB 1.887 70.756 68.868 0.002 0.000 1.220 198 T HN 0.005 nan 8.240 nan 0.000 0.552 199 Q N 0.000 119.801 119.800 0.001 0.000 2.315 199 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 199 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 199 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 199 Q HN 0.000 nan 8.270 nan 0.000 0.481