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 3e1i_1_D DATA FIRST_RESID 134 DATA SEQUENCE QLLQKNVRAQ LVDMKRLEVD IDIKIRSCRG SCSRALAREV DLKDYEDQQK DATA SEQUENCE QLEQ 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 134 Q HA 0.000 nan 4.340 nan 0.000 0.214 134 Q C 0.000 176.001 176.000 0.001 0.000 1.003 134 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 134 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 135 L N 3.036 124.260 121.223 0.001 0.000 2.720 135 L HA 0.082 4.422 4.340 -0.000 0.000 0.289 135 L C -0.027 176.844 176.870 0.002 0.000 1.232 135 L CA 0.517 55.358 54.840 0.001 0.000 0.915 135 L CB -0.580 41.480 42.059 0.001 0.000 1.184 135 L HN 0.210 nan 8.230 nan 0.000 0.491 136 L N 3.704 124.928 121.223 0.002 0.000 2.878 136 L HA -0.098 4.242 4.340 -0.000 0.000 0.285 136 L C 0.704 177.576 176.870 0.003 0.000 1.090 136 L CA 0.612 55.453 54.840 0.002 0.000 1.030 136 L CB -0.600 41.460 42.059 0.002 0.000 1.431 136 L HN 0.684 nan 8.230 nan 0.000 0.456 137 Q N 3.809 123.611 119.800 0.003 0.000 2.361 137 Q HA 0.094 4.434 4.340 -0.000 0.000 0.250 137 Q C 0.179 176.182 176.000 0.005 0.000 1.023 137 Q CA -0.336 55.469 55.803 0.004 0.000 0.915 137 Q CB 1.129 29.869 28.738 0.004 0.000 1.238 137 Q HN 0.262 nan 8.270 nan 0.000 0.451 138 K N 2.175 122.578 120.400 0.006 0.000 3.233 138 K HA 0.060 4.380 4.320 -0.000 0.000 0.283 138 K C 0.793 177.398 176.600 0.009 0.000 1.209 138 K CA 0.027 56.318 56.287 0.007 0.000 1.197 138 K CB -0.135 32.369 32.500 0.007 0.000 1.431 138 K HN 0.338 nan 8.250 nan 0.000 0.326 139 N N -0.286 118.420 118.700 0.009 0.000 2.409 139 N HA -0.110 4.630 4.740 -0.000 0.000 0.179 139 N C 1.496 177.015 175.510 0.014 0.000 1.032 139 N CA 0.980 54.036 53.050 0.010 0.000 0.898 139 N CB 0.162 38.655 38.487 0.009 0.000 0.971 139 N HN 0.257 nan 8.380 nan 0.000 0.441 140 V N -0.583 119.339 119.914 0.015 0.000 2.490 140 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 140 V C 2.155 178.265 176.094 0.027 0.000 1.061 140 V CA 1.192 63.504 62.300 0.019 0.000 1.064 140 V CB -0.566 31.265 31.823 0.014 0.000 0.670 140 V HN 0.124 nan 8.190 nan 0.000 0.461 141 R N 1.067 121.581 120.500 0.022 0.000 2.096 141 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 141 R C 2.530 178.846 176.300 0.026 0.000 1.127 141 R CA 1.531 57.646 56.100 0.025 0.000 0.968 141 R CB -0.620 29.690 30.300 0.018 0.000 0.861 141 R HN 0.627 nan 8.270 nan 0.000 0.440 142 A N 0.704 123.537 122.820 0.021 0.000 1.898 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 142 A C 2.032 179.630 177.584 0.024 0.000 1.183 142 A CA 0.877 52.925 52.037 0.018 0.000 0.622 142 A CB -0.306 18.701 19.000 0.013 0.000 0.824 142 A HN 0.277 nan 8.150 nan 0.000 0.444 143 Q N -1.129 118.688 119.800 0.030 0.000 2.230 143 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 143 Q C 1.859 177.898 176.000 0.066 0.000 0.963 143 Q CA 0.884 56.711 55.803 0.039 0.000 0.866 143 Q CB -0.084 28.675 28.738 0.035 0.000 0.931 143 Q HN 0.512 nan 8.270 nan 0.000 0.452 144 L N -0.370 120.899 121.223 0.076 0.000 2.027 144 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 144 L C 2.131 179.068 176.870 0.111 0.000 1.074 144 L CA 1.301 56.221 54.840 0.133 0.000 0.745 144 L CB -0.538 41.588 42.059 0.112 0.000 0.898 144 L HN 0.027 nan 8.230 nan 0.000 0.433 145 V N -0.293 119.651 119.914 0.050 0.000 2.343 145 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 145 V C 2.304 178.385 176.094 -0.022 0.000 1.051 145 V CA 1.967 64.269 62.300 0.004 0.000 1.036 145 V CB -0.699 31.126 31.823 0.003 0.000 0.654 145 V HN 0.524 nan 8.190 nan 0.000 0.451 146 D N -0.634 119.767 120.400 0.001 0.000 2.123 146 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 146 D C 2.117 178.408 176.300 -0.015 0.000 0.992 146 D CA 1.428 55.424 54.000 -0.006 0.000 0.833 146 D CB -0.084 40.722 40.800 0.010 0.000 0.954 146 D HN 0.171 nan 8.370 nan 0.000 0.455 147 M N 0.077 119.689 119.600 0.020 0.000 2.200 147 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 147 M C 2.165 178.357 176.300 -0.180 0.000 1.066 147 M CA 1.009 56.333 55.300 0.038 0.000 1.127 147 M CB -0.712 32.031 32.600 0.238 0.000 1.379 147 M HN 0.078 nan 8.290 nan 0.000 0.420 148 K N -0.122 120.059 120.400 -0.366 0.000 2.097 148 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 148 K C 2.128 178.540 176.600 -0.313 0.000 1.049 148 K CA 1.040 56.944 56.287 -0.639 0.000 0.933 148 K CB 0.134 32.353 32.500 -0.469 0.000 0.717 148 K HN 0.167 nan 8.250 nan 0.000 0.442 149 R N 0.519 120.916 120.500 -0.172 0.000 2.070 149 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 149 R C 2.390 178.636 176.300 -0.090 0.000 1.137 149 R CA 1.105 57.142 56.100 -0.104 0.000 0.945 149 R CB -0.791 29.471 30.300 -0.062 0.000 0.845 149 R HN 0.224 nan 8.270 nan 0.000 0.430 150 L N 1.603 122.779 121.223 -0.077 0.000 2.083 150 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 150 L C 2.241 179.080 176.870 -0.052 0.000 1.083 150 L CA 1.829 56.641 54.840 -0.046 0.000 0.752 150 L CB -0.472 41.577 42.059 -0.018 0.000 0.899 150 L HN 0.088 nan 8.230 nan 0.000 0.433 151 E N -0.941 119.203 120.200 -0.094 0.000 2.031 151 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 151 E C 2.089 178.646 176.600 -0.071 0.000 0.994 151 E CA 1.941 58.292 56.400 -0.081 0.000 0.800 151 E CB -0.282 29.310 29.700 -0.180 0.000 0.752 151 E HN 0.323 nan 8.360 nan 0.000 0.447 152 V N 0.884 120.738 119.914 -0.100 0.000 2.358 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 152 V C 2.036 178.103 176.094 -0.044 0.000 1.047 152 V CA 2.096 64.355 62.300 -0.069 0.000 1.035 152 V CB -0.668 31.108 31.823 -0.079 0.000 0.658 152 V HN 0.370 nan 8.190 nan 0.000 0.452 153 D N -0.133 120.241 120.400 -0.044 0.000 2.123 153 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 153 D C 1.813 178.102 176.300 -0.020 0.000 0.992 153 D CA 1.419 55.402 54.000 -0.029 0.000 0.833 153 D CB -0.078 40.706 40.800 -0.027 0.000 0.954 153 D HN 0.357 nan 8.370 nan 0.000 0.455 154 I N 0.269 120.829 120.570 -0.018 0.000 2.286 154 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 154 I C 1.871 177.985 176.117 -0.006 0.000 1.104 154 I CA 0.953 62.248 61.300 -0.008 0.000 1.397 154 I CB -0.344 37.655 38.000 -0.002 0.000 1.072 154 I HN 0.003 nan 8.210 nan 0.000 0.417 155 D N 0.358 120.753 120.400 -0.009 0.000 2.104 155 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 155 D C 2.095 178.391 176.300 -0.007 0.000 0.994 155 D CA 1.476 55.472 54.000 -0.006 0.000 0.830 155 D CB 0.045 40.840 40.800 -0.009 0.000 0.959 155 D HN 0.095 nan 8.370 nan 0.000 0.452 156 I N 0.759 121.323 120.570 -0.011 0.000 2.202 156 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 156 I C 2.259 178.372 176.117 -0.007 0.000 1.091 156 I CA 1.277 62.571 61.300 -0.010 0.000 1.368 156 I CB -0.509 37.483 38.000 -0.013 0.000 1.058 156 I HN 0.013 nan 8.210 nan 0.000 0.410 157 K N 0.026 120.422 120.400 -0.007 0.000 2.057 157 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 157 K C 2.194 178.793 176.600 -0.003 0.000 1.050 157 K CA 1.195 57.479 56.287 -0.005 0.000 0.935 157 K CB -0.187 32.310 32.500 -0.005 0.000 0.715 157 K HN 0.243 nan 8.250 nan 0.000 0.439 158 I N 0.731 121.300 120.570 -0.002 0.000 2.179 158 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 158 I C 2.662 178.779 176.117 -0.000 0.000 1.088 158 I CA 1.163 62.463 61.300 0.000 0.000 1.357 158 I CB -0.181 37.820 38.000 0.002 0.000 1.051 158 I HN 0.155 nan 8.210 nan 0.000 0.409 159 R N 0.894 121.394 120.500 -0.001 0.000 2.096 159 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 159 R C 2.341 178.640 176.300 -0.001 0.000 1.127 159 R CA 1.738 57.838 56.100 -0.001 0.000 0.968 159 R CB -0.144 30.155 30.300 -0.002 0.000 0.861 159 R HN 0.443 nan 8.270 nan 0.000 0.440 160 S N -1.189 114.509 115.700 -0.002 0.000 2.603 160 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 160 S C 1.717 176.317 174.600 -0.001 0.000 0.972 160 S CA 0.665 58.864 58.200 -0.002 0.000 0.935 160 S CB -0.351 62.847 63.200 -0.003 0.000 0.769 160 S HN 0.418 nan 8.310 nan 0.000 0.536 161 C N 0.945 120.244 119.300 -0.001 0.000 2.563 161 C HA 0.319 4.779 4.460 -0.000 0.000 0.268 161 C C 2.669 177.658 174.990 -0.000 0.000 1.365 161 C CA -0.080 58.937 59.018 -0.000 0.000 1.754 161 C CB -1.352 26.388 27.740 0.000 0.000 1.932 161 C HN 0.695 nan 8.230 nan 0.000 0.536 162 R N 1.378 121.878 120.500 -0.000 0.000 2.117 162 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 162 R C 2.039 178.339 176.300 -0.000 0.000 1.143 162 R CA 1.878 57.978 56.100 0.000 0.000 0.968 162 R CB -0.457 29.843 30.300 0.000 0.000 0.863 162 R HN 0.573 nan 8.270 nan 0.000 0.444 163 G N -2.006 106.794 108.800 -0.000 0.000 2.985 163 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 163 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 163 G C 0.834 175.733 174.900 -0.000 0.000 1.165 163 G CA 0.257 45.357 45.100 -0.001 0.000 0.776 163 G HN 0.282 nan 8.290 nan 0.000 0.541 164 S N -1.296 114.404 115.700 -0.000 0.000 2.830 164 S HA 0.159 4.629 4.470 -0.000 0.000 0.249 164 S C 0.777 175.377 174.600 0.000 0.000 1.084 164 S CA -0.100 58.100 58.200 -0.000 0.000 0.852 164 S CB 0.437 63.637 63.200 -0.000 0.000 0.802 164 S HN 0.340 nan 8.310 nan 0.000 0.481 165 C N 2.257 121.557 119.300 0.000 0.000 2.345 165 C HA 0.514 4.974 4.460 -0.000 0.000 0.370 165 C C 2.360 177.350 174.990 0.001 0.000 1.209 165 C CA -0.355 58.663 59.018 0.000 0.000 2.133 165 C CB 1.183 28.923 27.740 0.001 0.000 2.293 165 C HN 0.631 nan 8.230 nan 0.000 0.544 166 S N 0.699 116.400 115.700 0.001 0.000 2.392 166 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 166 S C 0.510 175.110 174.600 0.001 0.000 1.041 166 S CA 1.537 59.738 58.200 0.001 0.000 1.026 166 S CB -0.358 62.843 63.200 0.001 0.000 0.845 166 S HN 0.933 nan 8.310 nan 0.000 0.465 167 R N -0.654 119.846 120.500 0.001 0.000 2.728 167 R HA 0.691 5.031 4.340 -0.000 0.000 0.274 167 R C -1.783 174.518 176.300 0.001 0.000 1.032 167 R CA -0.590 55.511 56.100 0.001 0.000 0.866 167 R CB 0.672 30.973 30.300 0.001 0.000 1.263 167 R HN 0.176 nan 8.270 nan 0.000 0.475 168 A N 1.785 124.606 122.820 0.002 0.000 2.312 168 A HA 0.565 4.885 4.320 -0.000 0.000 0.328 168 A C -0.708 176.877 177.584 0.003 0.000 1.158 168 A CA -0.808 51.230 52.037 0.002 0.000 0.821 168 A CB 1.130 20.131 19.000 0.001 0.000 1.170 168 A HN 0.638 nan 8.150 nan 0.000 0.490 169 L N 2.294 123.519 121.223 0.003 0.000 2.534 169 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 169 L C 0.800 177.673 176.870 0.005 0.000 1.178 169 L CA 0.550 55.393 54.840 0.004 0.000 0.907 169 L CB 0.393 42.455 42.059 0.005 0.000 1.164 169 L HN 0.770 nan 8.230 nan 0.000 0.482 170 A N 7.458 130.281 122.820 0.005 0.000 2.451 170 A HA 0.574 4.894 4.320 -0.000 0.000 0.266 170 A C 0.201 177.789 177.584 0.007 0.000 1.119 170 A CA -0.203 51.837 52.037 0.005 0.000 0.786 170 A CB -0.139 18.864 19.000 0.005 0.000 1.061 170 A HN 0.885 nan 8.150 nan 0.000 0.503 171 R N 1.648 122.153 120.500 0.008 0.000 2.844 171 R HA 0.790 5.130 4.340 -0.000 0.000 0.264 171 R C -1.375 174.933 176.300 0.012 0.000 1.077 171 R CA -0.825 55.281 56.100 0.011 0.000 0.953 171 R CB 1.184 31.491 30.300 0.012 0.000 1.272 171 R HN 0.674 nan 8.270 nan 0.000 0.447 172 E N 0.315 120.525 120.200 0.017 0.000 2.407 172 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 172 E C -1.426 175.192 176.600 0.031 0.000 1.012 172 E CA -1.164 55.248 56.400 0.020 0.000 0.800 172 E CB 2.293 32.004 29.700 0.019 0.000 1.276 172 E HN 0.227 nan 8.360 nan 0.000 0.452 173 V N 1.239 121.172 119.914 0.032 0.000 2.481 173 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 173 V C -0.457 175.681 176.094 0.073 0.000 1.042 173 V CA -0.426 61.905 62.300 0.052 0.000 0.928 173 V CB 1.476 33.313 31.823 0.023 0.000 0.986 173 V HN 0.727 nan 8.190 nan 0.000 0.462 174 D N 3.821 124.297 120.400 0.126 0.000 2.564 174 D HA 0.270 4.910 4.640 -0.000 0.000 0.226 174 D C 1.000 177.428 176.300 0.213 0.000 1.149 174 D CA 0.021 54.099 54.000 0.129 0.000 0.994 174 D CB 0.453 41.307 40.800 0.091 0.000 1.029 174 D HN 0.456 nan 8.370 nan 0.000 0.517 175 L N 1.525 122.832 121.223 0.141 0.000 2.093 175 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 175 L C 2.278 179.229 176.870 0.136 0.000 1.085 175 L CA 0.925 55.846 54.840 0.135 0.000 0.755 175 L CB -0.083 42.006 42.059 0.051 0.000 0.904 175 L HN 0.171 nan 8.230 nan 0.000 0.435 176 K N -0.133 120.320 120.400 0.088 0.000 2.057 176 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 176 K C 1.744 178.377 176.600 0.054 0.000 1.049 176 K CA 1.830 58.153 56.287 0.059 0.000 0.931 176 K CB -0.233 32.288 32.500 0.036 0.000 0.714 176 K HN 0.188 nan 8.250 nan 0.000 0.440 177 D N -0.075 120.353 120.400 0.046 0.000 2.117 177 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 177 D C 1.615 177.894 176.300 -0.036 0.000 0.982 177 D CA 1.127 55.114 54.000 -0.021 0.000 0.828 177 D CB -0.010 40.743 40.800 -0.079 0.000 0.967 177 D HN 0.173 nan 8.370 nan 0.000 0.464 178 Y N 0.936 121.236 120.300 -0.000 0.000 2.274 178 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 178 Y C 2.104 178.004 175.900 -0.000 0.000 1.145 178 Y CA 1.686 59.786 58.100 -0.000 0.000 1.203 178 Y CB -0.191 38.269 38.460 -0.000 0.000 0.984 178 Y HN 0.264 nan 8.280 nan 0.000 0.533 179 E N -1.378 118.911 120.200 0.148 0.000 2.478 179 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 179 E C 0.787 177.415 176.600 0.046 0.000 1.045 179 E CA 0.782 57.233 56.400 0.084 0.000 0.868 179 E CB -0.012 29.727 29.700 0.065 0.000 0.885 179 E HN 0.317 nan 8.360 nan 0.000 0.505 180 D N 1.827 122.246 120.400 0.031 0.000 2.162 180 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 180 D C 1.765 178.065 176.300 0.001 0.000 0.964 180 D CA 0.957 54.962 54.000 0.009 0.000 0.847 180 D CB -0.009 40.789 40.800 -0.005 0.000 0.988 180 D HN 0.297 nan 8.370 nan 0.000 0.480 181 Q N -0.038 119.757 119.800 -0.008 0.000 2.378 181 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 181 Q C 1.797 177.804 176.000 0.012 0.000 0.954 181 Q CA 0.508 56.303 55.803 -0.012 0.000 0.901 181 Q CB 0.160 28.871 28.738 -0.045 0.000 0.981 181 Q HN 0.296 nan 8.270 nan 0.000 0.483 182 Q N 0.665 120.484 119.800 0.032 0.000 2.354 182 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 182 Q C 0.624 176.640 176.000 0.025 0.000 0.933 182 Q CA 0.391 56.217 55.803 0.039 0.000 0.901 182 Q CB 0.441 29.215 28.738 0.060 0.000 1.007 182 Q HN -0.112 nan 8.270 nan 0.000 0.495 183 K N 1.204 121.617 120.400 0.021 0.000 3.322 183 K HA 0.013 4.333 4.320 -0.000 0.000 0.291 183 K C -0.757 175.849 176.600 0.009 0.000 1.131 183 K CA 0.334 56.629 56.287 0.014 0.000 1.185 183 K CB -0.148 32.359 32.500 0.013 0.000 1.338 183 K HN 0.082 nan 8.250 nan 0.000 0.380 184 Q N 1.410 121.216 119.800 0.010 0.000 3.230 184 Q HA 0.213 4.553 4.340 -0.000 0.000 0.303 184 Q C -0.978 175.026 176.000 0.007 0.000 0.884 184 Q CA -0.299 55.508 55.803 0.006 0.000 0.859 184 Q CB 0.797 29.538 28.738 0.004 0.000 1.432 184 Q HN 0.273 nan 8.270 nan 0.000 0.403 185 L N 1.551 122.778 121.223 0.007 0.000 2.426 185 L HA 0.107 4.447 4.340 -0.000 0.000 0.271 185 L C 0.930 177.802 176.870 0.005 0.000 1.169 185 L CA 0.178 55.021 54.840 0.006 0.000 0.836 185 L CB 0.419 42.482 42.059 0.006 0.000 1.112 185 L HN 0.542 nan 8.230 nan 0.000 0.465 186 E N 0.455 120.658 120.200 0.004 0.000 3.975 186 E HA -0.225 4.125 4.350 -0.000 0.000 0.342 186 E C 0.097 176.699 176.600 0.003 0.000 0.677 186 E CA 0.951 57.353 56.400 0.003 0.000 1.238 186 E CB -0.735 28.966 29.700 0.003 0.000 1.665 186 E HN 0.849 nan 8.360 nan 0.000 0.429 187 Q N 0.000 119.802 119.800 0.003 0.000 2.315 187 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 187 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 187 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481