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 2j5d_1_A DATA FIRST_RESID 146 DATA SEQUENCE RNTSVMKKGG IFSAEFLKVF LPSLLLSHLL AIGLGIYIGR RLTTS 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 146 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 146 R C 0.000 176.298 176.300 -0.003 0.000 0.893 146 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 146 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 147 N N 1.700 120.398 118.700 -0.003 0.000 2.447 147 N HA -0.041 4.697 4.740 -0.003 0.000 0.263 147 N C -0.449 175.058 175.510 -0.004 0.000 1.226 147 N CA 0.466 53.514 53.050 -0.003 0.000 0.906 147 N CB 0.310 38.796 38.487 -0.003 0.000 1.060 147 N HN -0.122 8.256 8.380 -0.002 0.000 0.468 148 T N 2.237 116.788 114.554 -0.004 0.000 3.633 148 T HA 0.007 4.353 4.350 -0.005 0.000 0.278 148 T C -0.044 174.652 174.700 -0.007 0.000 0.991 148 T CA -0.121 61.976 62.100 -0.005 0.000 1.036 148 T CB -0.476 68.388 68.868 -0.005 0.000 1.148 148 T HN 0.192 8.430 8.240 -0.004 0.000 0.501 149 S N 2.201 117.897 115.700 -0.007 0.000 2.532 149 S HA 0.289 4.754 4.470 -0.009 0.000 0.318 149 S C -0.398 174.197 174.600 -0.008 0.000 1.083 149 S CA -0.533 57.662 58.200 -0.008 0.000 1.131 149 S CB 0.279 63.475 63.200 -0.007 0.000 0.973 149 S HN -0.286 8.020 8.310 -0.006 0.000 0.468 150 V N 7.946 127.854 119.914 -0.011 0.000 2.266 150 V HA 0.178 4.292 4.120 -0.010 0.000 0.271 150 V C -0.403 175.681 176.094 -0.017 0.000 1.032 150 V CA -0.454 61.838 62.300 -0.012 0.000 0.806 150 V CB 0.379 32.194 31.823 -0.012 0.000 1.052 150 V HN 0.559 8.742 8.190 -0.012 0.000 0.449 151 M N 5.849 125.440 119.600 -0.015 0.000 2.720 151 M HA -0.122 4.345 4.480 -0.021 0.000 0.328 151 M C -0.274 176.010 176.300 -0.026 0.000 1.682 151 M CA 0.191 55.480 55.300 -0.019 0.000 1.381 151 M CB -0.579 32.013 32.600 -0.013 0.000 1.868 151 M HN 0.156 8.439 8.290 -0.012 0.000 0.459 152 K N 4.814 125.191 120.400 -0.038 0.000 2.316 152 K HA 0.015 4.304 4.320 -0.051 0.000 0.289 152 K C -0.248 176.308 176.600 -0.073 0.000 1.070 152 K CA 0.191 56.443 56.287 -0.059 0.000 0.928 152 K CB 0.310 32.764 32.500 -0.076 0.000 1.039 152 K HN 0.330 8.557 8.250 -0.038 0.000 0.480 153 K N 4.059 124.420 120.400 -0.064 0.000 2.218 153 K HA 0.017 4.310 4.320 -0.044 0.000 0.214 153 K C 0.463 177.027 176.600 -0.059 0.000 1.033 153 K CA 0.570 56.830 56.287 -0.044 0.000 0.949 153 K CB 0.521 33.017 32.500 -0.007 0.000 0.993 153 K HN 0.596 8.814 8.250 -0.053 0.000 0.464 154 G N -1.514 107.273 108.800 -0.021 0.000 3.450 154 G HA2 0.023 4.123 3.960 0.233 0.000 0.147 154 G HA3 0.023 3.956 3.960 -0.046 0.000 0.147 154 G C -0.610 174.390 174.900 0.168 0.000 1.269 154 G CA -0.067 45.097 45.100 0.106 0.000 1.388 154 G HN -0.311 7.973 8.290 -0.010 0.000 0.731 155 G N 1.906 110.813 108.800 0.178 0.000 2.634 155 G HA2 -0.321 3.705 3.960 0.109 0.000 0.318 155 G HA3 -0.321 3.701 3.960 0.103 0.000 0.318 155 G C -0.569 174.461 174.900 0.217 0.000 1.207 155 G CA 0.412 45.597 45.100 0.143 0.000 0.987 155 G HN -0.175 8.210 8.290 0.158 0.000 0.547 156 I N 3.046 123.744 120.570 0.212 0.000 2.330 156 I HA 0.042 4.372 4.170 0.266 0.000 0.286 156 I C -0.510 175.814 176.117 0.345 0.000 1.025 156 I CA -1.055 60.404 61.300 0.266 0.000 1.197 156 I CB 0.520 38.656 38.000 0.227 0.000 1.358 156 I HN 0.027 8.331 8.210 0.157 0.000 0.467 157 F N 7.192 127.199 119.950 0.094 0.000 2.171 157 F HA -0.202 4.370 4.527 0.075 0.000 0.300 157 F C 0.452 176.330 175.800 0.131 0.000 1.090 157 F CA 1.013 59.073 58.000 0.100 0.000 1.293 157 F CB 0.176 39.235 39.000 0.097 0.000 1.013 157 F HN 0.254 8.921 8.300 0.612 0.000 0.486 158 S N -1.957 113.982 115.700 0.399 0.000 2.473 158 S HA 0.232 4.829 4.470 0.211 0.000 0.307 158 S C -0.020 174.716 174.600 0.225 0.000 1.094 158 S CA -2.317 56.054 58.200 0.285 0.000 1.070 158 S CB 0.943 64.324 63.200 0.302 0.000 1.019 158 S HN -0.537 8.049 8.310 0.460 0.000 0.480 159 A N 8.064 130.960 122.820 0.126 0.000 2.019 159 A HA -0.207 4.174 4.320 0.101 0.000 0.219 159 A C 1.879 179.486 177.584 0.039 0.000 1.164 159 A CA 2.792 54.877 52.037 0.081 0.000 0.644 159 A CB -0.375 18.653 19.000 0.046 0.000 0.805 159 A HN 1.026 9.239 8.150 0.104 0.000 0.449 160 E N -1.480 118.719 120.200 -0.002 0.000 2.051 160 E HA -0.259 4.042 4.350 -0.083 0.000 0.192 160 E C 2.244 178.763 176.600 -0.135 0.000 0.991 160 E CA 2.289 58.630 56.400 -0.099 0.000 0.799 160 E CB -0.654 28.935 29.700 -0.185 0.000 0.748 160 E HN -0.404 7.958 8.360 0.005 0.000 0.449 161 F N -0.847 119.016 119.950 -0.144 0.000 2.134 161 F HA -0.248 3.980 4.527 -0.499 0.000 0.299 161 F C 2.199 177.719 175.800 -0.467 0.000 1.097 161 F CA 2.961 60.754 58.000 -0.346 0.000 1.264 161 F CB -0.380 38.578 39.000 -0.070 0.000 1.001 161 F HN -0.934 7.409 8.300 0.073 0.000 0.479 162 L N -0.727 120.563 121.223 0.112 0.000 2.042 162 L HA -0.471 4.033 4.340 0.273 0.000 0.210 162 L C 1.391 178.278 176.870 0.028 0.000 1.076 162 L CA 3.567 58.489 54.840 0.137 0.000 0.749 162 L CB -0.300 41.845 42.059 0.143 0.000 0.893 162 L HN 0.067 8.420 8.230 0.205 0.000 0.432 163 K N -1.127 119.254 120.400 -0.030 0.000 2.009 163 K HA -0.440 3.873 4.320 -0.012 0.000 0.210 163 K C 2.937 179.483 176.600 -0.090 0.000 1.049 163 K CA 3.547 59.805 56.287 -0.048 0.000 0.929 163 K CB -0.310 32.154 32.500 -0.061 0.000 0.714 163 K HN -0.339 7.897 8.250 -0.024 0.000 0.440 164 V N 0.136 119.920 119.914 -0.216 0.000 2.282 164 V HA -0.330 3.697 4.120 -0.155 0.000 0.249 164 V C 2.168 178.148 176.094 -0.189 0.000 1.057 164 V CA 3.587 65.719 62.300 -0.280 0.000 1.032 164 V CB -0.569 30.969 31.823 -0.475 0.000 0.645 164 V HN -0.343 7.699 8.190 -0.247 0.000 0.447 165 F N -4.184 115.825 119.950 0.098 0.000 2.456 165 F HA 0.023 4.588 4.527 0.065 0.000 0.298 165 F C 2.294 178.131 175.800 0.062 0.000 1.104 165 F CA -0.679 57.365 58.000 0.073 0.000 1.435 165 F CB -1.135 37.906 39.000 0.068 0.000 1.078 165 F HN -0.297 7.597 8.300 -0.677 0.000 0.546 166 L N -0.315 121.005 121.223 0.162 0.000 2.051 166 L HA -0.369 4.055 4.340 0.141 0.000 0.214 166 L C -1.025 175.908 176.870 0.104 0.000 1.076 166 L CA 5.512 60.422 54.840 0.117 0.000 0.758 166 L CB -2.896 39.203 42.059 0.067 0.000 0.890 166 L HN -0.122 8.052 8.230 0.094 0.112 0.433 167 P HA -0.224 4.235 4.420 0.065 0.000 0.213 167 P C 1.645 178.999 177.300 0.090 0.000 1.170 167 P CA 3.703 66.849 63.100 0.077 0.000 0.898 167 P CB -0.729 31.009 31.700 0.064 0.000 0.787 168 S N -1.225 114.542 115.700 0.113 0.000 2.383 168 S HA -0.288 4.226 4.470 0.073 0.000 0.227 168 S C 2.507 177.169 174.600 0.104 0.000 1.026 168 S CA 3.193 61.452 58.200 0.098 0.000 0.981 168 S CB -0.551 62.712 63.200 0.105 0.000 0.818 168 S HN -0.521 7.873 8.310 0.140 0.000 0.472 169 L N 3.249 124.563 121.223 0.151 0.000 1.955 169 L HA -0.308 4.159 4.340 0.211 0.000 0.213 169 L C 2.521 179.538 176.870 0.245 0.000 1.072 169 L CA 3.064 58.029 54.840 0.208 0.000 0.755 169 L CB -0.327 41.852 42.059 0.200 0.000 0.888 169 L HN 0.328 8.665 8.230 0.178 0.000 0.432 170 L N -1.948 119.371 121.223 0.159 0.000 2.013 170 L HA -0.437 3.990 4.340 0.144 0.000 0.212 170 L C 2.626 179.564 176.870 0.113 0.000 1.073 170 L CA 3.666 58.583 54.840 0.127 0.000 0.753 170 L CB -0.254 41.853 42.059 0.079 0.000 0.890 170 L HN 0.180 8.488 8.230 0.131 0.000 0.432 171 L N -1.649 119.624 121.223 0.083 0.000 1.989 171 L HA -0.490 3.878 4.340 0.047 0.000 0.211 171 L C 1.578 178.467 176.870 0.032 0.000 1.071 171 L CA 3.915 58.785 54.840 0.051 0.000 0.749 171 L CB -0.453 41.630 42.059 0.039 0.000 0.890 171 L HN 0.476 8.756 8.230 0.083 0.000 0.431 172 S N -0.684 115.023 115.700 0.012 0.000 2.368 172 S HA -0.425 4.011 4.470 -0.056 0.000 0.225 172 S C 2.498 177.014 174.600 -0.140 0.000 1.030 172 S CA 4.154 62.310 58.200 -0.074 0.000 0.999 172 S CB -0.384 62.742 63.200 -0.124 0.000 0.844 172 S HN -0.058 8.274 8.310 0.038 0.000 0.459 173 H N 4.051 123.132 119.070 0.017 0.000 2.353 173 H HA -0.190 4.376 4.556 0.016 0.000 0.300 173 H C 2.604 177.943 175.328 0.019 0.000 1.090 173 H CA 4.431 60.490 56.048 0.018 0.000 1.327 173 H CB -0.069 29.705 29.762 0.021 0.000 1.383 173 H HN -0.076 8.248 8.280 0.073 0.000 0.508 174 L N -0.667 120.626 121.223 0.117 0.000 2.046 174 L HA -0.451 3.935 4.340 0.076 0.000 0.208 174 L C 1.882 178.777 176.870 0.041 0.000 1.077 174 L CA 3.407 58.289 54.840 0.070 0.000 0.747 174 L CB -0.518 41.575 42.059 0.056 0.000 0.896 174 L HN 0.539 8.739 8.230 0.130 0.108 0.432 175 L N -1.554 119.681 121.223 0.020 0.000 1.990 175 L HA -0.540 3.803 4.340 0.006 0.000 0.213 175 L C 1.923 178.796 176.870 0.006 0.000 1.072 175 L CA 3.413 58.254 54.840 0.003 0.000 0.755 175 L CB -0.899 41.149 42.059 -0.018 0.000 0.889 175 L HN 0.417 8.658 8.230 0.019 0.000 0.432 176 A N -0.757 122.060 122.820 -0.006 0.000 1.908 176 A HA -0.367 3.954 4.320 0.002 0.000 0.218 176 A C 2.085 179.691 177.584 0.037 0.000 1.181 176 A CA 3.130 55.170 52.037 0.004 0.000 0.627 176 A CB -0.928 18.055 19.000 -0.028 0.000 0.818 176 A HN -0.094 8.038 8.150 -0.030 0.000 0.445 177 I N -1.934 118.667 120.570 0.052 0.000 2.142 177 I HA -0.589 3.614 4.170 0.055 0.000 0.240 177 I C 1.997 178.146 176.117 0.054 0.000 1.078 177 I CA 4.041 65.374 61.300 0.056 0.000 1.343 177 I CB -0.368 37.668 38.000 0.060 0.000 1.046 177 I HN 0.411 8.657 8.210 0.060 0.000 0.405 178 G N -0.456 108.374 108.800 0.052 0.000 2.446 178 G HA2 -0.354 3.633 3.960 0.046 0.000 0.217 178 G HA3 -0.354 3.641 3.960 0.060 0.000 0.217 178 G C 1.022 175.977 174.900 0.092 0.000 1.168 178 G CA 2.128 47.264 45.100 0.059 0.000 0.771 178 G HN 0.264 8.582 8.290 0.045 0.000 0.551 179 L N 2.208 123.480 121.223 0.082 0.000 2.042 179 L HA -0.321 4.124 4.340 0.175 0.000 0.210 179 L C 1.962 178.918 176.870 0.143 0.000 1.076 179 L CA 2.668 57.584 54.840 0.128 0.000 0.749 179 L CB -0.493 41.611 42.059 0.075 0.000 0.893 179 L HN 0.418 8.572 8.230 0.053 0.107 0.432 180 G N -1.331 107.519 108.800 0.083 0.000 2.446 180 G HA2 -0.416 3.571 3.960 0.045 0.000 0.217 180 G HA3 -0.416 3.571 3.960 0.045 0.000 0.217 180 G C 1.167 176.092 174.900 0.042 0.000 1.168 180 G CA 2.346 47.478 45.100 0.053 0.000 0.771 180 G HN 0.350 8.569 8.290 0.067 0.111 0.551 181 I N 2.688 123.293 120.570 0.058 0.000 2.163 181 I HA -0.556 3.628 4.170 0.024 0.000 0.243 181 I C 1.220 177.361 176.117 0.039 0.000 1.085 181 I CA 4.050 65.378 61.300 0.047 0.000 1.347 181 I CB -0.188 37.847 38.000 0.059 0.000 1.044 181 I HN -0.083 8.167 8.210 0.066 0.000 0.408 182 Y N 0.779 121.081 120.300 0.004 0.000 2.128 182 Y HA -0.468 4.084 4.550 0.003 0.000 0.284 182 Y C 1.865 177.767 175.900 0.002 0.000 1.154 182 Y CA 3.802 61.904 58.100 0.003 0.000 1.149 182 Y CB 0.081 38.542 38.460 0.002 0.000 0.976 182 Y HN -0.260 8.150 8.280 0.216 0.000 0.505 183 I N -1.785 118.671 120.570 -0.189 0.000 2.208 183 I HA -0.551 3.445 4.170 -0.291 0.000 0.245 183 I C 2.363 178.378 176.117 -0.171 0.000 1.097 183 I CA 2.232 63.420 61.300 -0.186 0.000 1.363 183 I CB -1.580 36.402 38.000 -0.031 0.000 1.051 183 I HN 0.611 8.736 8.210 0.046 0.113 0.413 184 G N -0.717 108.018 108.800 -0.109 0.000 2.476 184 G HA2 -0.412 3.515 3.960 -0.056 0.000 0.218 184 G HA3 -0.412 3.509 3.960 -0.066 0.000 0.218 184 G C 1.341 176.173 174.900 -0.113 0.000 1.164 184 G CA 2.031 47.082 45.100 -0.082 0.000 0.768 184 G HN 0.519 8.659 8.290 -0.065 0.111 0.560 185 R N 0.684 121.089 120.500 -0.159 0.000 2.073 185 R HA -0.384 3.892 4.340 -0.106 0.000 0.234 185 R C 2.349 178.524 176.300 -0.207 0.000 1.134 185 R CA 3.512 59.511 56.100 -0.169 0.000 0.952 185 R CB -0.079 30.122 30.300 -0.165 0.000 0.850 185 R HN -0.149 8.027 8.270 -0.156 0.000 0.433 186 R N -1.533 118.768 120.500 -0.333 0.000 2.152 186 R HA -0.161 4.231 4.340 -0.212 -0.179 0.232 186 R C 2.486 178.703 176.300 -0.138 0.000 1.117 186 R CA 1.602 57.548 56.100 -0.256 0.000 0.981 186 R CB -0.672 29.424 30.300 -0.340 0.000 0.870 186 R HN -0.018 7.957 8.270 -0.492 0.000 0.451 187 L N -2.897 118.255 121.223 -0.119 0.000 2.275 187 L HA -0.119 4.183 4.340 -0.063 0.000 0.215 187 L C 1.265 178.101 176.870 -0.056 0.000 1.119 187 L CA 2.306 57.103 54.840 -0.072 0.000 0.790 187 L CB -0.011 42.012 42.059 -0.060 0.000 0.919 187 L HN 0.171 8.316 8.230 -0.142 0.000 0.443 188 T N -3.180 111.336 114.554 -0.063 0.000 3.056 188 T HA 0.136 4.464 4.350 -0.037 0.000 0.243 188 T C 0.290 174.965 174.700 -0.041 0.000 0.995 188 T CA 0.829 62.903 62.100 -0.045 0.000 1.091 188 T CB 1.614 70.459 68.868 -0.039 0.000 0.990 188 T HN -0.503 7.548 8.240 -0.082 0.140 0.464 189 T N 3.584 118.107 114.554 -0.052 0.000 2.991 189 T HA 0.442 4.775 4.350 -0.029 0.000 0.347 189 T C -1.332 173.339 174.700 -0.048 0.000 1.122 189 T CA -1.163 60.913 62.100 -0.040 0.000 1.062 189 T CB 0.149 68.999 68.868 -0.030 0.000 1.043 189 T HN 0.354 8.437 8.240 -0.074 0.113 0.491 190 S N 0.000 115.679 115.700 -0.034 0.000 2.498 190 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 190 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 190 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 190 S HN 0.000 8.295 8.310 -0.025 0.000 0.517