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 2z4e_1_D DATA FIRST_RESID 135 DATA SEQUENCE LLQKNVRAQL VDMKRLEVDI DIKIRSCRGS CSRALAREVD LKDYEDQQKQ DATA SEQUENCE LEQV 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.872 176.870 0.003 0.000 1.165 135 L CA 0.000 54.841 54.840 0.002 0.000 0.813 135 L CB 0.000 42.060 42.059 0.002 0.000 0.961 136 L N 0.538 121.762 121.223 0.002 0.000 2.492 136 L HA -0.044 4.296 4.340 0.000 0.000 0.223 136 L C 2.585 179.457 176.870 0.004 0.000 1.132 136 L CA 0.600 55.441 54.840 0.003 0.000 0.850 136 L CB -0.191 41.869 42.059 0.002 0.000 0.966 136 L HN 0.546 nan 8.230 nan 0.000 0.454 137 Q N 0.566 120.368 119.800 0.003 0.000 2.291 137 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 137 Q C 1.343 177.347 176.000 0.006 0.000 0.976 137 Q CA 1.360 57.166 55.803 0.004 0.000 0.875 137 Q CB -0.265 28.475 28.738 0.003 0.000 0.927 137 Q HN 0.233 nan 8.270 nan 0.000 0.450 138 K N 0.575 120.978 120.400 0.006 0.000 2.459 138 K HA 0.105 4.425 4.320 0.000 0.000 0.193 138 K C 1.105 177.710 176.600 0.008 0.000 1.030 138 K CA 0.370 56.661 56.287 0.007 0.000 1.026 138 K CB 0.328 32.831 32.500 0.006 0.000 0.809 138 K HN 0.314 nan 8.250 nan 0.000 0.504 139 N N -0.775 117.930 118.700 0.009 0.000 2.414 139 N HA -0.048 4.692 4.740 0.000 0.000 0.177 139 N C 1.462 176.980 175.510 0.014 0.000 1.062 139 N CA 0.998 54.054 53.050 0.010 0.000 0.890 139 N CB 0.460 38.952 38.487 0.008 0.000 1.070 139 N HN 0.085 nan 8.380 nan 0.000 0.454 140 V N -0.402 119.519 119.914 0.013 0.000 2.878 140 V HA 0.155 4.275 4.120 0.000 0.000 0.250 140 V C 1.724 177.831 176.094 0.023 0.000 1.075 140 V CA 0.699 63.009 62.300 0.017 0.000 1.096 140 V CB -0.602 31.227 31.823 0.010 0.000 0.724 140 V HN -0.020 nan 8.190 nan 0.000 0.467 141 R N 0.778 121.289 120.500 0.018 0.000 3.298 141 R HA 0.507 4.848 4.340 0.000 0.000 0.249 141 R C 0.718 177.030 176.300 0.020 0.000 1.563 141 R CA 0.851 56.963 56.100 0.020 0.000 1.378 141 R CB -0.318 29.991 30.300 0.014 0.000 1.250 141 R HN 0.639 nan 8.270 nan 0.000 0.580 142 A N -0.731 122.104 122.820 0.025 0.000 1.869 142 A HA -0.070 4.250 4.320 0.000 0.000 0.147 142 A C 1.248 178.851 177.584 0.032 0.000 1.424 142 A CA 0.170 52.221 52.037 0.023 0.000 1.956 142 A CB -0.337 18.673 19.000 0.016 0.000 1.927 142 A HN 0.386 nan 8.150 nan 0.000 1.065 143 Q N 0.186 120.004 119.800 0.031 0.000 2.443 143 Q HA -0.015 4.325 4.340 0.000 0.000 0.213 143 Q C 1.535 177.572 176.000 0.062 0.000 0.982 143 Q CA 1.832 57.658 55.803 0.038 0.000 0.894 143 Q CB -0.210 28.545 28.738 0.028 0.000 0.947 143 Q HN 0.696 nan 8.270 nan 0.000 0.480 144 L N -1.206 120.058 121.223 0.068 0.000 2.200 144 L HA 0.013 4.353 4.340 0.000 0.000 0.200 144 L C 2.156 179.119 176.870 0.154 0.000 1.072 144 L CA 0.476 55.385 54.840 0.113 0.000 0.787 144 L CB -0.170 41.935 42.059 0.077 0.000 0.957 144 L HN 0.224 nan 8.230 nan 0.000 0.459 145 V N 0.098 120.066 119.914 0.090 0.000 2.515 145 V HA -0.262 3.858 4.120 0.000 0.000 0.250 145 V C 2.104 178.215 176.094 0.029 0.000 1.058 145 V CA 2.284 64.620 62.300 0.060 0.000 1.064 145 V CB -0.263 31.581 31.823 0.035 0.000 0.675 145 V HN 0.585 nan 8.190 nan 0.000 0.461 146 D N -0.577 119.844 120.400 0.035 0.000 2.117 146 D HA -0.204 4.436 4.640 0.000 0.000 0.197 146 D C 1.998 178.305 176.300 0.011 0.000 0.987 146 D CA 1.677 55.688 54.000 0.018 0.000 0.829 146 D CB -0.092 40.722 40.800 0.024 0.000 0.961 146 D HN 0.413 nan 8.370 nan 0.000 0.460 147 M N 0.372 120.006 119.600 0.057 0.000 2.175 147 M HA -0.040 4.440 4.480 0.000 0.000 0.264 147 M C 1.946 178.174 176.300 -0.120 0.000 1.063 147 M CA 1.263 56.609 55.300 0.077 0.000 1.119 147 M CB -0.147 32.625 32.600 0.287 0.000 1.377 147 M HN -0.140 nan 8.290 nan 0.000 0.415 148 K N -0.714 119.579 120.400 -0.179 0.000 2.097 148 K HA -0.146 4.174 4.320 0.000 0.000 0.205 148 K C 2.050 178.495 176.600 -0.258 0.000 1.050 148 K CA 1.263 57.290 56.287 -0.433 0.000 0.938 148 K CB 0.044 32.433 32.500 -0.186 0.000 0.718 148 K HN 0.321 nan 8.250 nan 0.000 0.442 149 R N 0.136 120.558 120.500 -0.130 0.000 2.093 149 R HA -0.071 4.269 4.340 0.000 0.000 0.224 149 R C 2.319 178.569 176.300 -0.083 0.000 1.101 149 R CA 0.721 56.769 56.100 -0.088 0.000 0.979 149 R CB -0.225 30.047 30.300 -0.047 0.000 0.877 149 R HN 0.141 nan 8.270 nan 0.000 0.441 150 L N 1.480 122.657 121.223 -0.075 0.000 2.027 150 L HA -0.120 4.220 4.340 0.000 0.000 0.206 150 L C 2.094 178.922 176.870 -0.069 0.000 1.074 150 L CA 1.878 56.686 54.840 -0.053 0.000 0.745 150 L CB -0.510 41.534 42.059 -0.025 0.000 0.898 150 L HN 0.072 nan 8.230 nan 0.000 0.433 151 E N -0.986 119.144 120.200 -0.116 0.000 2.058 151 E HA -0.211 4.139 4.350 0.000 0.000 0.194 151 E C 2.101 178.641 176.600 -0.100 0.000 0.997 151 E CA 1.988 58.319 56.400 -0.115 0.000 0.801 151 E CB -0.171 29.401 29.700 -0.213 0.000 0.746 151 E HN 0.354 nan 8.360 nan 0.000 0.450 152 V N 1.009 120.847 119.914 -0.126 0.000 2.255 152 V HA -0.286 3.834 4.120 0.000 0.000 0.247 152 V C 2.076 178.136 176.094 -0.057 0.000 1.051 152 V CA 2.232 64.478 62.300 -0.089 0.000 1.018 152 V CB -0.680 31.087 31.823 -0.093 0.000 0.641 152 V HN 0.420 nan 8.190 nan 0.000 0.445 153 D N 0.065 120.433 120.400 -0.053 0.000 2.137 153 D HA -0.210 4.430 4.640 0.000 0.000 0.189 153 D C 1.963 178.246 176.300 -0.028 0.000 0.998 153 D CA 2.072 56.051 54.000 -0.035 0.000 0.839 153 D CB -0.291 40.490 40.800 -0.031 0.000 0.962 153 D HN 0.417 nan 8.370 nan 0.000 0.446 154 I N 0.145 120.698 120.570 -0.028 0.000 2.194 154 I HA -0.285 3.885 4.170 0.000 0.000 0.246 154 I C 2.104 178.210 176.117 -0.018 0.000 1.093 154 I CA 1.582 62.870 61.300 -0.019 0.000 1.355 154 I CB -0.448 37.543 38.000 -0.015 0.000 1.046 154 I HN 0.142 nan 8.210 nan 0.000 0.413 155 D N 1.241 121.626 120.400 -0.025 0.000 2.123 155 D HA -0.174 4.466 4.640 0.000 0.000 0.196 155 D C 2.117 178.407 176.300 -0.017 0.000 0.992 155 D CA 1.475 55.463 54.000 -0.020 0.000 0.833 155 D CB -0.023 40.761 40.800 -0.027 0.000 0.954 155 D HN 0.322 nan 8.370 nan 0.000 0.455 156 I N -0.066 120.492 120.570 -0.020 0.000 2.286 156 I HA -0.185 3.985 4.170 0.000 0.000 0.245 156 I C 2.326 178.435 176.117 -0.013 0.000 1.104 156 I CA 0.660 61.951 61.300 -0.016 0.000 1.397 156 I CB -0.198 37.791 38.000 -0.018 0.000 1.072 156 I HN -0.039 nan 8.210 nan 0.000 0.417 157 K N 0.989 121.381 120.400 -0.013 0.000 2.032 157 K HA -0.126 4.194 4.320 0.000 0.000 0.209 157 K C 2.074 178.669 176.600 -0.008 0.000 1.048 157 K CA 1.591 57.872 56.287 -0.010 0.000 0.927 157 K CB -0.598 31.896 32.500 -0.010 0.000 0.712 157 K HN 0.345 nan 8.250 nan 0.000 0.441 158 I N 0.539 121.104 120.570 -0.008 0.000 2.226 158 I HA -0.264 3.906 4.170 0.000 0.000 0.245 158 I C 2.781 178.895 176.117 -0.005 0.000 1.100 158 I CA 1.015 62.312 61.300 -0.005 0.000 1.374 158 I CB -0.139 37.858 38.000 -0.005 0.000 1.057 158 I HN 0.174 nan 8.210 nan 0.000 0.413 159 R N 0.675 121.171 120.500 -0.006 0.000 2.120 159 R HA -0.163 4.177 4.340 0.000 0.000 0.234 159 R C 2.379 178.676 176.300 -0.005 0.000 1.123 159 R CA 1.644 57.740 56.100 -0.005 0.000 0.975 159 R CB -0.138 30.158 30.300 -0.006 0.000 0.866 159 R HN 0.422 nan 8.270 nan 0.000 0.446 160 S N -1.177 114.519 115.700 -0.006 0.000 2.547 160 S HA -0.095 4.375 4.470 0.000 0.000 0.235 160 S C 1.620 176.218 174.600 -0.004 0.000 0.980 160 S CA 0.825 59.022 58.200 -0.005 0.000 0.941 160 S CB -0.326 62.871 63.200 -0.006 0.000 0.763 160 S HN 0.436 nan 8.310 nan 0.000 0.532 161 C N 0.735 120.033 119.300 -0.003 0.000 2.799 161 C HA 0.395 4.855 4.460 0.000 0.000 0.267 161 C C 2.502 177.491 174.990 -0.002 0.000 1.257 161 C CA -0.384 58.632 59.018 -0.003 0.000 1.702 161 C CB -1.357 26.381 27.740 -0.002 0.000 1.934 161 C HN 0.670 nan 8.230 nan 0.000 0.594 162 R N 1.397 121.895 120.500 -0.002 0.000 2.159 162 R HA -0.097 4.243 4.340 0.000 0.000 0.237 162 R C 1.756 178.055 176.300 -0.002 0.000 1.131 162 R CA 1.568 57.667 56.100 -0.002 0.000 0.982 162 R CB -0.263 30.036 30.300 -0.002 0.000 0.868 162 R HN 0.562 nan 8.270 nan 0.000 0.453 163 G N -1.975 106.824 108.800 -0.002 0.000 3.502 163 G HA2 0.097 4.057 3.960 0.000 0.000 0.267 163 G HA3 0.097 4.057 3.960 0.000 0.000 0.267 163 G C 0.301 175.200 174.900 -0.002 0.000 1.090 163 G CA -0.224 44.875 45.100 -0.002 0.000 0.795 163 G HN 0.216 nan 8.290 nan 0.000 0.535 164 S N -1.205 114.494 115.700 -0.002 0.000 2.882 164 S HA 0.149 4.619 4.470 0.000 0.000 0.258 164 S C 0.678 175.277 174.600 -0.001 0.000 1.081 164 S CA -0.013 58.186 58.200 -0.001 0.000 0.886 164 S CB 0.526 63.725 63.200 -0.002 0.000 0.855 164 S HN 0.345 nan 8.310 nan 0.000 0.467 165 C N 2.506 121.805 119.300 -0.001 0.000 2.407 165 C HA 0.565 5.025 4.460 0.000 0.000 0.366 165 C C 2.342 177.332 174.990 -0.001 0.000 1.213 165 C CA -0.274 58.743 59.018 -0.001 0.000 2.011 165 C CB 1.173 28.913 27.740 -0.001 0.000 2.306 165 C HN 0.624 nan 8.230 nan 0.000 0.527 166 S N 0.642 116.341 115.700 -0.000 0.000 2.413 166 S HA -0.209 4.261 4.470 0.000 0.000 0.237 166 S C 0.518 175.118 174.600 -0.000 0.000 1.044 166 S CA 1.666 59.865 58.200 -0.000 0.000 1.024 166 S CB -0.395 62.805 63.200 0.000 0.000 0.829 166 S HN 0.951 nan 8.310 nan 0.000 0.475 167 R N -1.040 119.460 120.500 -0.000 0.000 2.774 167 R HA 0.656 4.996 4.340 0.000 0.000 0.279 167 R C -2.014 174.286 176.300 -0.000 0.000 1.022 167 R CA -0.579 55.520 56.100 -0.000 0.000 0.855 167 R CB 0.513 30.813 30.300 0.000 0.000 1.279 167 R HN 0.222 nan 8.270 nan 0.000 0.485 168 A N 1.732 124.552 122.820 -0.000 0.000 2.318 168 A HA 0.543 4.863 4.320 0.000 0.000 0.324 168 A C -0.668 176.916 177.584 0.000 0.000 1.170 168 A CA -0.788 51.248 52.037 -0.001 0.000 0.810 168 A CB 1.194 20.193 19.000 -0.001 0.000 1.198 168 A HN 0.668 nan 8.150 nan 0.000 0.484 169 L N 2.848 124.072 121.223 0.000 0.000 2.628 169 L HA 0.340 4.680 4.340 0.000 0.000 0.274 169 L C 0.787 177.658 176.870 0.001 0.000 1.209 169 L CA 0.646 55.487 54.840 0.001 0.000 0.930 169 L CB 0.123 42.183 42.059 0.002 0.000 1.183 169 L HN 0.813 nan 8.230 nan 0.000 0.492 170 A N 7.493 130.314 122.820 0.002 0.000 2.454 170 A HA 0.599 4.919 4.320 0.000 0.000 0.260 170 A C 0.197 177.783 177.584 0.004 0.000 1.106 170 A CA -0.146 51.892 52.037 0.002 0.000 0.780 170 A CB -0.044 18.957 19.000 0.002 0.000 1.044 170 A HN 0.903 nan 8.150 nan 0.000 0.498 171 R N 0.777 121.279 120.500 0.003 0.000 2.747 171 R HA 0.812 5.152 4.340 0.000 0.000 0.272 171 R C -1.582 174.722 176.300 0.006 0.000 1.032 171 R CA -0.894 55.210 56.100 0.006 0.000 0.896 171 R CB 1.052 31.355 30.300 0.006 0.000 1.253 171 R HN 0.441 nan 8.270 nan 0.000 0.461 172 E N 0.323 120.529 120.200 0.010 0.000 2.356 172 E HA 0.426 4.776 4.350 0.000 0.000 0.275 172 E C -1.783 174.827 176.600 0.016 0.000 0.904 172 E CA -0.857 55.550 56.400 0.011 0.000 0.757 172 E CB 2.667 32.375 29.700 0.014 0.000 1.232 172 E HN 0.462 nan 8.360 nan 0.000 0.442 173 V N 3.509 123.430 119.914 0.012 0.000 2.370 173 V HA 0.297 4.417 4.120 0.000 0.000 0.283 173 V C -0.358 175.758 176.094 0.037 0.000 1.023 173 V CA -0.768 61.540 62.300 0.013 0.000 0.857 173 V CB 1.638 33.445 31.823 -0.026 0.000 0.985 173 V HN 0.657 nan 8.190 nan 0.000 0.443 174 D N 4.724 125.179 120.400 0.091 0.000 2.494 174 D HA 0.242 4.882 4.640 0.000 0.000 0.217 174 D C 0.954 177.384 176.300 0.216 0.000 1.153 174 D CA -0.102 53.975 54.000 0.129 0.000 0.954 174 D CB 1.022 41.901 40.800 0.131 0.000 1.034 174 D HN 0.480 nan 8.370 nan 0.000 0.518 175 L N 2.764 124.057 121.223 0.118 0.000 2.109 175 L HA -0.134 4.206 4.340 0.000 0.000 0.207 175 L C 2.397 179.368 176.870 0.169 0.000 1.086 175 L CA 0.593 55.503 54.840 0.116 0.000 0.760 175 L CB -0.340 41.737 42.059 0.031 0.000 0.910 175 L HN 0.202 nan 8.230 nan 0.000 0.437 176 K N 1.194 121.660 120.400 0.109 0.000 2.001 176 K HA -0.286 4.034 4.320 0.000 0.000 0.214 176 K C 1.717 178.363 176.600 0.077 0.000 1.050 176 K CA 2.255 58.588 56.287 0.077 0.000 0.934 176 K CB -0.627 31.902 32.500 0.048 0.000 0.718 176 K HN 0.174 nan 8.250 nan 0.000 0.443 177 D N -1.326 119.115 120.400 0.068 0.000 2.190 177 D HA -0.199 4.441 4.640 0.000 0.000 0.200 177 D C 1.620 177.874 176.300 -0.077 0.000 0.992 177 D CA 1.347 55.335 54.000 -0.019 0.000 0.854 177 D CB -0.150 40.612 40.800 -0.062 0.000 0.936 177 D HN 0.396 nan 8.370 nan 0.000 0.462 178 Y N 0.791 121.091 120.300 -0.000 0.000 2.242 178 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 178 Y C 2.392 178.292 175.900 -0.000 0.000 1.137 178 Y CA 1.273 59.373 58.100 -0.000 0.000 1.181 178 Y CB -0.138 38.322 38.460 -0.000 0.000 0.989 178 Y HN 0.092 nan 8.280 nan 0.000 0.527 179 E N -0.065 120.219 120.200 0.139 0.000 2.028 179 E HA -0.192 4.158 4.350 0.000 0.000 0.191 179 E C 1.518 178.140 176.600 0.037 0.000 0.988 179 E CA 1.362 57.809 56.400 0.077 0.000 0.799 179 E CB -0.223 29.513 29.700 0.060 0.000 0.755 179 E HN 0.405 nan 8.360 nan 0.000 0.447 180 D N 0.532 120.944 120.400 0.021 0.000 2.265 180 D HA -0.161 4.479 4.640 0.000 0.000 0.208 180 D C 1.836 178.127 176.300 -0.016 0.000 0.977 180 D CA 0.957 54.958 54.000 0.000 0.000 0.871 180 D CB -0.125 40.671 40.800 -0.006 0.000 0.925 180 D HN 0.049 nan 8.370 nan 0.000 0.485 181 Q N 0.003 119.786 119.800 -0.029 0.000 2.187 181 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 181 Q C 1.423 177.413 176.000 -0.018 0.000 0.957 181 Q CA 0.905 56.677 55.803 -0.051 0.000 0.857 181 Q CB 0.184 28.852 28.738 -0.116 0.000 0.929 181 Q HN 0.306 nan 8.270 nan 0.000 0.453 182 Q N -1.013 118.792 119.800 0.008 0.000 2.319 182 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 182 Q C 1.135 177.142 176.000 0.013 0.000 0.896 182 Q CA -0.020 55.794 55.803 0.018 0.000 0.942 182 Q CB 0.528 29.290 28.738 0.039 0.000 1.083 182 Q HN 0.065 nan 8.270 nan 0.000 0.510 183 K N 0.968 121.372 120.400 0.007 0.000 2.044 183 K HA -0.119 4.201 4.320 0.000 0.000 0.204 183 K C 2.045 178.646 176.600 0.001 0.000 1.045 183 K CA 1.295 57.585 56.287 0.005 0.000 0.951 183 K CB 0.040 32.542 32.500 0.004 0.000 0.738 183 K HN 0.389 nan 8.250 nan 0.000 0.443 184 Q N 0.929 120.727 119.800 -0.003 0.000 2.137 184 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 184 Q C 2.074 178.073 176.000 -0.003 0.000 0.960 184 Q CA 0.904 56.705 55.803 -0.005 0.000 0.847 184 Q CB -0.514 28.218 28.738 -0.009 0.000 0.915 184 Q HN 0.136 nan 8.270 nan 0.000 0.448 185 L N 0.859 122.080 121.223 -0.003 0.000 2.353 185 L HA -0.087 4.253 4.340 0.000 0.000 0.220 185 L C 2.136 179.008 176.870 0.003 0.000 1.133 185 L CA 1.769 56.608 54.840 -0.000 0.000 0.798 185 L CB -0.212 41.848 42.059 0.002 0.000 0.922 185 L HN 0.262 nan 8.230 nan 0.000 0.445 186 E N -0.520 119.682 120.200 0.004 0.000 2.127 186 E HA -0.123 4.227 4.350 0.000 0.000 0.191 186 E C 2.001 178.603 176.600 0.003 0.000 0.964 186 E CA 0.790 57.194 56.400 0.005 0.000 0.832 186 E CB 0.008 29.712 29.700 0.007 0.000 0.790 186 E HN 0.727 nan 8.360 nan 0.000 0.465 187 Q N 0.208 120.009 119.800 0.002 0.000 2.291 187 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 187 Q C 0.998 176.998 176.000 0.000 0.000 0.970 187 Q CA 0.519 56.323 55.803 0.001 0.000 0.876 187 Q CB 0.405 29.143 28.738 0.000 0.000 0.935 187 Q HN 0.043 nan 8.270 nan 0.000 0.455 188 V N 0.000 119.914 119.914 0.000 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 188 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556