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 1ijw_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASSI 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 139 G C 0.000 174.906 174.900 0.010 0.000 0.946 139 G CA 0.000 45.104 45.100 0.006 0.000 0.502 140 R N 0.970 121.477 120.500 0.012 0.000 2.349 140 R HA 0.577 4.919 4.340 0.004 0.000 0.299 140 R C -1.611 174.703 176.300 0.023 0.000 1.027 140 R CA -1.122 54.988 56.100 0.017 0.000 0.958 140 R CB 0.713 31.024 30.300 0.019 0.000 1.047 140 R HN 0.480 nan 8.270 nan 0.000 0.468 141 P HA 0.092 nan 4.420 nan 0.000 0.272 141 P C -0.835 176.492 177.300 0.045 0.000 1.223 141 P CA -0.133 62.986 63.100 0.032 0.000 0.784 141 P CB 0.720 32.436 31.700 0.027 0.000 0.923 142 R N 0.437 120.972 120.500 0.058 0.000 2.679 142 R HA 0.277 4.619 4.340 0.004 0.000 0.269 142 R C 1.448 177.780 176.300 0.054 0.000 1.076 142 R CA -0.010 56.146 56.100 0.094 0.000 1.160 142 R CB 0.255 30.634 30.300 0.131 0.000 1.054 142 R HN 0.582 nan 8.270 nan 0.000 0.507 143 A N 2.780 125.624 122.820 0.039 0.000 1.930 143 A HA 0.009 4.331 4.320 0.004 0.000 0.215 143 A C 1.015 178.560 177.584 -0.065 0.000 1.176 143 A CA 0.905 52.933 52.037 -0.015 0.000 0.632 143 A CB -0.167 18.813 19.000 -0.033 0.000 0.819 143 A HN 0.617 nan 8.150 nan 0.000 0.445 144 I N -1.015 119.454 120.570 -0.168 0.000 2.545 144 I HA 0.470 4.643 4.170 0.004 0.000 0.292 144 I C -1.215 174.845 176.117 -0.095 0.000 1.040 144 I CA -1.166 60.030 61.300 -0.174 0.000 1.068 144 I CB 1.144 38.928 38.000 -0.360 0.000 1.251 144 I HN 0.291 nan 8.210 nan 0.000 0.424 145 N N 4.349 123.030 118.700 -0.032 0.000 2.347 145 N HA 0.322 5.064 4.740 0.004 0.000 0.253 145 N C 0.989 176.503 175.510 0.008 0.000 1.274 145 N CA 0.115 53.168 53.050 0.005 0.000 0.941 145 N CB 0.277 38.775 38.487 0.018 0.000 1.200 145 N HN 0.708 nan 8.380 nan 0.000 0.514 146 K N -1.614 118.804 120.400 0.030 0.000 2.152 146 K HA -0.179 4.143 4.320 0.004 0.000 0.206 146 K C 2.367 178.985 176.600 0.031 0.000 1.048 146 K CA 2.387 58.698 56.287 0.041 0.000 0.933 146 K CB -2.227 30.297 32.500 0.041 0.000 0.721 146 K HN 0.797 nan 8.250 nan 0.000 0.447 147 H N 0.862 119.945 119.070 0.022 0.000 2.270 147 H HA -0.027 4.531 4.556 0.004 0.000 0.299 147 H C 2.276 177.609 175.328 0.008 0.000 1.077 147 H CA 1.810 57.870 56.048 0.019 0.000 1.294 147 H CB -0.611 nan 29.762 nan 0.000 1.371 147 H HN 0.759 nan 8.280 nan 0.000 0.491 148 E N 0.328 120.529 120.200 0.000 0.000 2.160 148 E HA -0.210 4.142 4.350 0.004 0.000 0.195 148 E C 2.388 178.914 176.600 -0.123 0.000 0.991 148 E CA 1.098 57.467 56.400 -0.050 0.000 0.810 148 E CB -0.132 29.529 29.700 -0.066 0.000 0.742 148 E HN 0.806 nan 8.360 nan 0.000 0.466 149 Q N 0.080 119.859 119.800 -0.035 0.000 2.079 149 Q HA -0.188 4.154 4.340 0.004 0.000 0.200 149 Q C 2.527 178.558 176.000 0.052 0.000 0.974 149 Q CA 1.782 57.645 55.803 0.100 0.000 0.840 149 Q CB -0.204 28.637 28.738 0.172 0.000 0.898 149 Q HN 0.451 nan 8.270 nan 0.000 0.430 150 E N 1.564 121.775 120.200 0.018 0.000 2.077 150 E HA -0.276 4.076 4.350 0.004 0.000 0.193 150 E C 1.666 178.223 176.600 -0.072 0.000 0.989 150 E CA 1.542 57.937 56.400 -0.009 0.000 0.800 150 E CB -0.708 28.995 29.700 0.004 0.000 0.746 150 E HN 0.558 nan 8.360 nan 0.000 0.452 151 Q N -0.322 119.434 119.800 -0.073 0.000 1.993 151 Q HA -0.098 4.244 4.340 0.004 0.000 0.202 151 Q C 2.426 178.318 176.000 -0.180 0.000 0.984 151 Q CA 1.780 57.532 55.803 -0.085 0.000 0.837 151 Q CB -0.300 28.428 28.738 -0.017 0.000 0.902 151 Q HN 0.586 nan 8.270 nan 0.000 0.423 152 I N 0.914 121.309 120.570 -0.291 0.000 2.194 152 I HA -0.314 3.858 4.170 0.004 0.000 0.246 152 I C 2.741 178.504 176.117 -0.590 0.000 1.093 152 I CA 1.349 62.368 61.300 -0.468 0.000 1.355 152 I CB -0.441 37.180 38.000 -0.631 0.000 1.046 152 I HN 0.348 nan 8.210 nan 0.000 0.413 153 S N 0.364 115.667 115.700 -0.661 0.000 2.374 153 S HA -0.266 4.206 4.470 0.004 0.000 0.227 153 S C 2.197 176.600 174.600 -0.328 0.000 1.037 153 S CA 1.676 59.492 58.200 -0.641 0.000 1.024 153 S CB -0.208 62.818 63.200 -0.290 0.000 0.861 153 S HN 0.311 nan 8.310 nan 0.000 0.456 154 R N 0.056 120.428 120.500 -0.214 0.000 2.070 154 R HA 0.038 4.380 4.340 0.004 0.000 0.232 154 R C 2.448 178.686 176.300 -0.103 0.000 1.138 154 R CA 1.738 57.766 56.100 -0.120 0.000 0.936 154 R CB -0.535 29.716 30.300 -0.082 0.000 0.839 154 R HN 0.420 nan 8.270 nan 0.000 0.429 155 L N 0.719 121.855 121.223 -0.144 0.000 2.021 155 L HA -0.280 4.063 4.340 0.004 0.000 0.215 155 L C 2.461 179.344 176.870 0.021 0.000 1.074 155 L CA 1.416 56.183 54.840 -0.121 0.000 0.760 155 L CB -0.526 41.340 42.059 -0.321 0.000 0.889 155 L HN 0.294 nan 8.230 nan 0.000 0.433 156 L N -0.596 120.549 121.223 -0.130 0.000 2.046 156 L HA -0.224 4.118 4.340 0.004 0.000 0.208 156 L C 2.542 179.381 176.870 -0.052 0.000 1.077 156 L CA 1.361 56.135 54.840 -0.111 0.000 0.747 156 L CB -0.414 41.486 42.059 -0.264 0.000 0.896 156 L HN 0.311 nan 8.230 nan 0.000 0.432 157 E N 0.030 120.192 120.200 -0.063 0.000 2.208 157 E HA -0.179 4.173 4.350 0.004 0.000 0.193 157 E C 2.274 178.873 176.600 -0.000 0.000 0.988 157 E CA 1.158 57.540 56.400 -0.030 0.000 0.828 157 E CB -0.073 29.606 29.700 -0.036 0.000 0.763 157 E HN 0.468 nan 8.360 nan 0.000 0.478 158 K N 0.628 121.049 120.400 0.036 0.000 2.525 158 K HA 0.104 4.427 4.320 0.004 0.000 0.192 158 K C 1.350 177.955 176.600 0.009 0.000 1.029 158 K CA 0.864 57.184 56.287 0.055 0.000 1.029 158 K CB -0.476 32.107 32.500 0.138 0.000 0.814 158 K HN 0.316 nan 8.250 nan 0.000 0.503 159 G N 0.333 109.137 108.800 0.007 0.000 2.144 159 G HA2 -0.168 3.794 3.960 0.004 0.000 0.218 159 G HA3 -0.168 3.794 3.960 0.004 0.000 0.218 159 G C -0.184 174.649 174.900 -0.112 0.000 0.988 159 G CA 0.082 45.146 45.100 -0.060 0.000 0.659 159 G HN 0.747 nan 8.290 nan 0.000 0.522 160 H N 1.964 121.010 119.070 -0.040 0.000 2.767 160 H HA 0.413 4.972 4.556 0.005 0.000 0.316 160 H C -1.725 173.580 175.328 -0.038 0.000 1.059 160 H CA -0.533 55.496 56.048 -0.031 0.000 1.461 160 H CB 0.974 30.720 29.762 -0.026 0.000 1.475 160 H HN 0.163 nan 8.280 nan 0.000 0.531 161 P HA -0.021 nan 4.420 nan 0.000 0.266 161 P C 0.209 177.524 177.300 0.026 0.000 1.215 161 P CA -0.027 63.091 63.100 0.029 0.000 0.763 161 P CB 0.891 32.607 31.700 0.027 0.000 0.806 162 R N 2.522 123.003 120.500 -0.031 0.000 2.139 162 R HA -0.194 4.148 4.340 0.004 0.000 0.243 162 R C 2.218 178.513 176.300 -0.009 0.000 1.145 162 R CA 1.659 57.712 56.100 -0.078 0.000 0.976 162 R CB -0.267 29.874 30.300 -0.266 0.000 0.866 162 R HN 0.618 nan 8.270 nan 0.000 0.449 163 Q N 0.010 119.826 119.800 0.026 0.000 2.079 163 Q HA -0.212 4.130 4.340 0.004 0.000 0.200 163 Q C 2.719 178.752 176.000 0.056 0.000 0.974 163 Q CA 1.984 57.818 55.803 0.050 0.000 0.840 163 Q CB -0.236 28.536 28.738 0.056 0.000 0.898 163 Q HN 0.560 nan 8.270 nan 0.000 0.430 164 Q N 1.246 121.081 119.800 0.058 0.000 2.050 164 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 164 Q C 1.995 178.050 176.000 0.092 0.000 0.980 164 Q CA 1.474 57.318 55.803 0.069 0.000 0.840 164 Q CB -1.003 27.785 28.738 0.083 0.000 0.898 164 Q HN 0.421 nan 8.270 nan 0.000 0.424 165 L N -0.076 121.214 121.223 0.112 0.000 2.083 165 L HA -0.130 4.212 4.340 0.004 0.000 0.209 165 L C 3.034 180.048 176.870 0.239 0.000 1.083 165 L CA 1.003 55.962 54.840 0.199 0.000 0.752 165 L CB -0.759 41.362 42.059 0.103 0.000 0.899 165 L HN 0.574 nan 8.230 nan 0.000 0.433 166 A N 0.986 123.880 122.820 0.123 0.000 1.841 166 A HA -0.224 4.098 4.320 0.004 0.000 0.216 166 A C 2.181 179.837 177.584 0.119 0.000 1.199 166 A CA 1.792 53.896 52.037 0.111 0.000 0.621 166 A CB -0.788 18.256 19.000 0.074 0.000 0.835 166 A HN 0.311 nan 8.150 nan 0.000 0.445 167 I N -0.194 120.424 120.570 0.081 0.000 2.113 167 I HA -0.344 3.828 4.170 0.004 0.000 0.242 167 I C 2.406 178.540 176.117 0.028 0.000 1.064 167 I CA 1.907 63.237 61.300 0.050 0.000 1.320 167 I CB -0.543 37.478 38.000 0.034 0.000 1.028 167 I HN 0.351 nan 8.210 nan 0.000 0.406 168 I N -0.072 120.506 120.570 0.013 0.000 2.127 168 I HA -0.298 3.874 4.170 0.004 0.000 0.241 168 I C 2.153 178.157 176.117 -0.189 0.000 1.075 168 I CA 1.750 62.982 61.300 -0.112 0.000 1.334 168 I CB -0.425 37.467 38.000 -0.180 0.000 1.040 168 I HN 0.062 nan 8.210 nan 0.000 0.405 169 F N 1.150 121.081 119.950 -0.031 0.000 2.802 169 F HA 0.161 4.688 4.527 0.000 0.000 0.300 169 F C 1.690 177.475 175.800 -0.025 0.000 1.168 169 F CA 0.639 58.618 58.000 -0.034 0.000 1.433 169 F CB -0.636 38.336 39.000 -0.046 0.000 1.115 169 F HN 0.199 nan 8.300 nan 0.000 0.582 170 G N 2.158 111.024 108.800 0.110 0.000 2.333 170 G HA2 -0.273 3.690 3.960 0.004 0.000 0.296 170 G HA3 -0.273 3.690 3.960 0.004 0.000 0.296 170 G C -0.057 174.891 174.900 0.081 0.000 1.059 170 G CA 0.582 45.724 45.100 0.069 0.000 1.050 170 G HN 0.563 nan 8.290 nan 0.000 0.508 171 I N -3.612 117.013 120.570 0.091 0.000 3.354 171 I HA 0.950 5.122 4.170 0.004 0.000 0.316 171 I C 0.487 176.644 176.117 0.067 0.000 1.182 171 I CA -1.240 60.101 61.300 0.068 0.000 0.942 171 I CB 1.533 39.561 38.000 0.048 0.000 1.299 171 I HN 0.321 nan 8.210 nan 0.000 0.473 172 G N 0.648 109.486 108.800 0.064 0.000 2.367 172 G HA2 0.472 4.434 3.960 0.004 0.000 0.314 172 G HA3 0.472 4.434 3.960 0.004 0.000 0.314 172 G C 0.561 175.516 174.900 0.092 0.000 1.130 172 G CA -0.568 44.578 45.100 0.076 0.000 0.864 172 G HN 0.559 nan 8.290 nan 0.000 0.486 173 V N 1.863 121.841 119.914 0.108 0.000 2.324 173 V HA -0.256 3.866 4.120 0.004 0.000 0.250 173 V C 3.185 179.425 176.094 0.244 0.000 1.060 173 V CA 2.764 65.149 62.300 0.142 0.000 1.042 173 V CB -0.580 31.355 31.823 0.185 0.000 0.650 173 V HN 0.901 nan 8.190 nan 0.000 0.450 174 S N -0.570 115.264 115.700 0.224 0.000 2.399 174 S HA -0.240 4.232 4.470 0.004 0.000 0.231 174 S C 1.894 176.618 174.600 0.206 0.000 1.022 174 S CA 1.937 60.276 58.200 0.233 0.000 0.983 174 S CB -0.856 62.419 63.200 0.125 0.000 0.803 174 S HN 0.605 nan 8.310 nan 0.000 0.480 175 T N 3.104 117.755 114.554 0.162 0.000 2.746 175 T HA 0.097 4.449 4.350 0.004 0.000 0.267 175 T C 1.748 176.576 174.700 0.213 0.000 1.039 175 T CA 1.446 63.655 62.100 0.182 0.000 1.142 175 T CB -0.541 68.413 68.868 0.144 0.000 0.866 175 T HN 0.307 nan 8.240 nan 0.000 0.444 176 L N -0.489 120.814 121.223 0.134 0.000 2.017 176 L HA -0.113 4.229 4.340 0.004 0.000 0.208 176 L C 2.431 179.383 176.870 0.137 0.000 1.073 176 L CA 1.591 56.505 54.840 0.123 0.000 0.745 176 L CB -0.682 41.391 42.059 0.023 0.000 0.894 176 L HN 0.252 nan 8.230 nan 0.000 0.432 177 Y N -0.298 120.080 120.300 0.130 0.000 2.315 177 Y HA -0.250 4.303 4.550 0.004 0.000 0.288 177 Y C 2.801 178.727 175.900 0.042 0.000 1.154 177 Y CA 1.339 59.497 58.100 0.096 0.000 1.229 177 Y CB -0.395 38.103 38.460 0.065 0.000 0.980 177 Y HN 0.113 nan 8.280 nan 0.000 0.540 178 R N -1.172 119.422 120.500 0.157 0.000 2.062 178 R HA -0.145 4.197 4.340 0.004 0.000 0.226 178 R C 1.745 177.951 176.300 -0.157 0.000 1.125 178 R CA 1.296 57.397 56.100 0.000 0.000 0.966 178 R CB -0.523 29.752 30.300 -0.042 0.000 0.861 178 R HN 0.291 nan 8.270 nan 0.000 0.433 179 Y N -0.504 119.581 120.300 -0.360 0.000 2.242 179 Y HA -0.088 4.464 4.550 0.003 0.000 0.291 179 Y C 0.255 175.548 175.900 -1.012 0.000 1.137 179 Y CA 1.231 58.848 58.100 -0.806 0.000 1.181 179 Y CB 0.260 37.979 38.460 -1.234 0.000 0.989 179 Y HN -0.042 nan 8.280 nan 0.000 0.527 180 F N -0.292 119.736 119.950 0.131 0.000 2.691 180 F HA 0.413 4.941 4.527 0.002 0.000 0.371 180 F C -2.694 173.146 175.800 0.068 0.000 1.159 180 F CA -2.916 55.121 58.000 0.061 0.000 1.174 180 F CB 0.578 39.584 39.000 0.009 0.000 1.419 180 F HN -0.295 nan 8.300 nan 0.000 0.514 181 P HA 0.023 nan 4.420 nan 0.000 0.266 181 P C 0.694 178.112 177.300 0.196 0.000 1.195 181 P CA 0.358 63.570 63.100 0.186 0.000 0.768 181 P CB 1.134 32.898 31.700 0.107 0.000 0.838 182 A N 2.982 125.943 122.820 0.235 0.000 1.883 182 A HA -0.160 4.162 4.320 0.004 0.000 0.217 182 A C 1.343 178.998 177.584 0.118 0.000 1.186 182 A CA 1.967 54.115 52.037 0.186 0.000 0.624 182 A CB -1.605 17.520 19.000 0.208 0.000 0.822 182 A HN 0.613 nan 8.150 nan 0.000 0.444 183 S N 0.099 115.859 115.700 0.100 0.000 3.988 183 S HA 0.311 4.783 4.470 0.004 0.000 0.180 183 S C 0.465 175.107 174.600 0.069 0.000 1.242 183 S CA 0.489 58.730 58.200 0.069 0.000 0.947 183 S CB -0.647 62.584 63.200 0.052 0.000 1.519 183 S HN 1.338 nan 8.310 nan 0.000 0.439 184 S N -0.436 115.309 115.700 0.076 0.000 2.725 184 S HA 0.226 4.698 4.470 0.004 0.000 0.196 184 S C -0.190 174.452 174.600 0.071 0.000 0.803 184 S CA -0.527 57.718 58.200 0.076 0.000 1.452 184 S CB -0.383 62.877 63.200 0.099 0.000 1.273 184 S HN 0.375 nan 8.310 nan 0.000 0.575 185 I N 0.000 120.605 120.570 0.058 0.000 0.000 185 I HA 0.000 4.172 4.170 0.004 0.000 0.000 185 I CA 0.000 61.321 61.300 0.036 0.000 0.000 185 I CB 0.000 38.017 38.000 0.027 0.000 0.000 185 I HN 0.000 nan 8.210 nan 0.000 0.000