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 2jx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXVLIFR EIHASLVPGP SERAGRRRRG DATA SEQUENCE RRTGSPSEGA HVSAAXAKTV RXT 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.210 3.960 0.417 0.000 0.244 1 G C 0.000 175.035 174.900 0.225 0.000 0.946 1 G CA 0.000 45.232 45.100 0.220 0.000 0.502 227 L N -0.448 120.825 121.223 0.083 0.000 2.240 227 L HA -0.014 4.366 4.340 0.066 0.000 0.211 227 L C 1.192 178.146 176.870 0.140 0.000 1.106 227 L CA 2.588 57.482 54.840 0.089 0.000 0.793 227 L CB -1.412 40.678 42.059 0.053 0.000 0.927 227 L HN -0.152 8.117 8.230 0.065 0.000 0.446 228 I N -5.365 115.329 120.570 0.206 0.000 2.617 228 I HA -0.038 4.188 4.170 0.093 0.000 0.256 228 I C 0.869 177.070 176.117 0.140 0.000 1.167 228 I CA 2.026 63.412 61.300 0.144 0.000 1.469 228 I CB -1.808 36.248 38.000 0.094 0.000 1.098 228 I HN -0.481 7.855 8.210 0.262 0.031 0.436 229 F N 0.030 119.964 119.950 -0.027 0.000 2.269 229 F HA -0.301 4.202 4.527 -0.041 0.000 0.301 229 F C 2.513 178.283 175.800 -0.051 0.000 1.082 229 F CA 3.877 61.843 58.000 -0.057 0.000 1.360 229 F CB -1.173 37.768 39.000 -0.098 0.000 1.041 229 F HN -0.231 8.399 8.300 0.746 0.117 0.512 230 R N -2.358 118.252 120.500 0.184 0.000 2.153 230 R HA -0.239 4.200 4.340 0.166 0.000 0.218 230 R C 1.517 177.907 176.300 0.151 0.000 1.072 230 R CA 2.947 59.136 56.100 0.149 0.000 0.990 230 R CB -0.168 30.196 30.300 0.106 0.000 0.889 230 R HN -0.572 7.732 8.270 0.213 0.093 0.452 231 E N -0.741 119.525 120.200 0.110 0.000 2.047 231 E HA -0.239 4.157 4.350 0.077 0.000 0.191 231 E C 2.234 178.878 176.600 0.073 0.000 0.987 231 E CA 2.403 58.849 56.400 0.077 0.000 0.799 231 E CB -0.222 29.508 29.700 0.051 0.000 0.752 231 E HN -0.611 7.629 8.360 0.113 0.188 0.449 232 I N -0.484 120.120 120.570 0.057 0.000 2.394 232 I HA -0.330 3.853 4.170 0.023 0.000 0.251 232 I C 1.521 177.715 176.117 0.128 0.000 1.136 232 I CA 2.242 63.570 61.300 0.047 0.000 1.425 232 I CB -0.461 37.525 38.000 -0.023 0.000 1.079 232 I HN 0.357 8.592 8.210 0.041 0.000 0.425 233 H N 0.453 119.534 119.070 0.018 0.000 2.495 233 H HA -0.209 4.360 4.556 0.022 0.000 0.287 233 H C 1.440 176.783 175.328 0.025 0.000 1.033 233 H CA 2.874 58.940 56.048 0.029 0.000 1.307 233 H CB -0.214 29.579 29.762 0.051 0.000 1.401 233 H HN -0.536 7.796 8.280 0.241 0.093 0.555 234 A N -2.526 120.361 122.820 0.112 0.000 2.021 234 A HA -0.234 4.113 4.320 0.046 0.000 0.216 234 A C 0.802 178.404 177.584 0.031 0.000 1.163 234 A CA 2.605 54.677 52.037 0.059 0.000 0.676 234 A CB -0.338 18.701 19.000 0.064 0.000 0.818 234 A HN -0.558 7.533 8.150 0.134 0.139 0.453 235 S N -1.967 113.754 115.700 0.035 0.000 2.458 235 S HA -0.207 4.279 4.470 0.028 0.000 0.223 235 S C 1.677 176.277 174.600 0.001 0.000 1.019 235 S CA 2.491 60.708 58.200 0.027 0.000 0.937 235 S CB 0.491 63.718 63.200 0.045 0.000 0.788 235 S HN -0.633 7.565 8.310 0.050 0.142 0.511 236 L N 1.410 122.619 121.223 -0.023 0.000 2.046 236 L HA -0.262 4.054 4.340 -0.040 0.000 0.208 236 L C 1.432 178.258 176.870 -0.074 0.000 1.077 236 L CA 3.023 57.823 54.840 -0.066 0.000 0.747 236 L CB -0.235 41.732 42.059 -0.153 0.000 0.896 236 L HN -0.546 7.592 8.230 -0.008 0.087 0.432 237 V N -0.827 119.042 119.914 -0.075 0.000 2.255 237 V HA -0.190 3.886 4.120 -0.072 0.000 0.247 237 V C -1.151 174.925 176.094 -0.030 0.000 1.051 237 V CA 4.777 67.043 62.300 -0.057 0.000 1.018 237 V CB -2.136 29.662 31.823 -0.041 0.000 0.641 237 V HN -0.775 7.370 8.190 -0.074 0.000 0.445 238 P HA -0.096 4.319 4.420 -0.009 0.000 0.220 238 P C 2.141 179.434 177.300 -0.010 0.000 1.148 238 P CA 2.680 65.775 63.100 -0.009 0.000 0.803 238 P CB -1.012 30.688 31.700 -0.002 0.000 0.782 239 G N -0.305 108.488 108.800 -0.013 0.000 2.587 239 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.217 239 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.217 239 G C -0.647 174.246 174.900 -0.012 0.000 1.240 239 G CA 2.576 47.670 45.100 -0.011 0.000 0.794 239 G HN -0.195 8.056 8.290 -0.016 0.029 0.580 240 P HA 0.190 4.603 4.420 -0.012 0.000 0.228 240 P C 0.479 177.771 177.300 -0.014 0.000 1.166 240 P CA 1.161 64.252 63.100 -0.015 0.000 0.812 240 P CB 0.239 31.928 31.700 -0.019 0.000 0.857 241 S N -0.863 114.828 115.700 -0.016 0.000 2.387 241 S HA -0.162 4.301 4.470 -0.012 0.000 0.226 241 S C 2.159 176.754 174.600 -0.010 0.000 1.026 241 S CA 2.379 60.571 58.200 -0.013 0.000 0.972 241 S CB 0.182 63.373 63.200 -0.016 0.000 0.814 241 S HN -0.273 8.025 8.310 -0.020 0.000 0.477 242 E N 2.578 122.773 120.200 -0.009 0.000 2.058 242 E HA -0.416 3.931 4.350 -0.006 0.000 0.194 242 E C 1.065 177.661 176.600 -0.006 0.000 0.997 242 E CA 3.071 59.467 56.400 -0.007 0.000 0.801 242 E CB -0.076 29.620 29.700 -0.006 0.000 0.746 242 E HN -0.477 7.763 8.360 -0.010 0.114 0.450 243 R N -2.644 117.852 120.500 -0.007 0.000 2.341 243 R HA -0.148 4.189 4.340 -0.005 0.000 0.213 243 R C 0.527 176.823 176.300 -0.005 0.000 1.082 243 R CA 2.009 58.105 56.100 -0.006 0.000 1.017 243 R CB -0.351 29.945 30.300 -0.006 0.000 0.860 243 R HN -0.166 8.100 8.270 -0.007 0.000 0.473 244 A N -4.277 118.540 122.820 -0.006 0.000 2.324 244 A HA 0.219 4.536 4.320 -0.005 0.000 0.220 244 A C -0.108 177.473 177.584 -0.004 0.000 1.209 244 A CA -0.026 52.008 52.037 -0.005 0.000 0.918 244 A CB 1.362 20.358 19.000 -0.006 0.000 0.959 244 A HN -0.267 7.652 8.150 -0.006 0.226 0.507 245 G N -2.257 106.541 108.800 -0.004 0.000 3.851 245 G HA2 0.119 4.077 3.960 -0.003 0.000 0.194 245 G HA3 0.119 4.077 3.960 -0.003 0.000 0.194 245 G C 0.403 175.301 174.900 -0.003 0.000 1.402 245 G CA 0.908 46.006 45.100 -0.004 0.000 0.901 245 G HN -0.458 7.711 8.290 -0.005 0.118 0.685 246 R N 1.793 122.291 120.500 -0.004 0.000 2.339 246 R HA -0.079 4.259 4.340 -0.003 0.000 0.199 246 R C 1.118 177.416 176.300 -0.004 0.000 1.018 246 R CA 0.924 57.022 56.100 -0.003 0.000 1.036 246 R CB -0.337 29.960 30.300 -0.004 0.000 0.899 246 R HN -0.693 7.575 8.270 -0.004 0.000 0.473 247 R N -3.044 117.454 120.500 -0.004 0.000 2.134 247 R HA -0.306 4.031 4.340 -0.005 0.000 0.248 247 R C 1.373 177.670 176.300 -0.004 0.000 1.143 247 R CA 2.757 58.854 56.100 -0.004 0.000 0.957 247 R CB -0.339 29.958 30.300 -0.004 0.000 0.867 247 R HN -0.278 7.885 8.270 -0.004 0.104 0.441 248 R N -3.044 117.454 120.500 -0.004 0.000 1.970 248 R HA 0.096 4.434 4.340 -0.004 0.000 0.200 248 R C 0.606 176.905 176.300 -0.003 0.000 1.457 248 R CA 0.068 56.166 56.100 -0.003 0.000 1.139 248 R CB 0.715 31.013 30.300 -0.003 0.000 0.977 248 R HN -0.478 7.786 8.270 -0.003 0.004 0.477 249 R N -1.148 119.351 120.500 -0.002 0.000 3.073 249 R HA -0.098 4.241 4.340 -0.002 0.000 0.290 249 R C -0.299 176.000 176.300 -0.002 0.000 1.130 249 R CA 0.965 57.064 56.100 -0.002 0.000 1.186 249 R CB 0.646 30.945 30.300 -0.001 0.000 1.166 249 R HN 0.087 8.356 8.270 -0.002 0.000 0.563 250 G N -3.053 105.746 108.800 -0.001 0.000 2.309 250 G HA2 -0.157 3.804 3.960 0.001 0.000 0.183 250 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.183 250 G C -0.585 174.315 174.900 0.000 0.000 1.063 250 G CA -0.033 45.067 45.100 -0.000 0.000 0.768 250 G HN 0.188 8.478 8.290 -0.000 0.000 0.490 251 R N -1.343 119.157 120.500 0.000 0.000 2.788 251 R HA 0.029 4.368 4.340 -0.001 0.000 0.264 251 R C -0.144 176.157 176.300 0.002 0.000 1.267 251 R CA 0.076 56.175 56.100 -0.000 0.000 1.213 251 R CB -0.480 29.820 30.300 -0.001 0.000 1.256 251 R HN 0.356 8.626 8.270 0.000 0.000 0.556 252 R N -3.236 117.265 120.500 0.003 0.000 2.725 252 R HA 0.050 4.393 4.340 0.005 0.000 0.207 252 R C 0.292 176.597 176.300 0.007 0.000 0.924 252 R CA 0.253 56.356 56.100 0.005 0.000 1.098 252 R CB -0.032 30.271 30.300 0.005 0.000 1.602 252 R HN -0.302 7.846 8.270 0.003 0.124 0.615 253 T N -0.856 113.702 114.554 0.007 0.000 3.040 253 T HA 0.075 4.432 4.350 0.012 0.000 0.252 253 T C 1.191 175.897 174.700 0.009 0.000 1.064 253 T CA 1.247 63.352 62.100 0.009 0.000 1.110 253 T CB 0.444 69.316 68.868 0.008 0.000 0.921 253 T HN -0.467 7.776 8.240 0.005 0.000 0.480 254 G N 1.097 109.900 108.800 0.005 0.000 2.418 254 G HA2 -0.304 3.658 3.960 0.003 0.000 0.217 254 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 254 G C 0.694 175.596 174.900 0.003 0.000 1.158 254 G CA 2.123 47.225 45.100 0.003 0.000 0.771 254 G HN -0.466 7.826 8.290 0.003 0.000 0.545 255 S N 1.211 116.913 115.700 0.004 0.000 2.351 255 S HA -0.106 4.363 4.470 -0.001 0.000 0.220 255 S C -0.500 174.107 174.600 0.011 0.000 1.035 255 S CA 4.410 62.613 58.200 0.004 0.000 1.031 255 S CB -1.353 61.850 63.200 0.004 0.000 0.928 255 S HN 0.232 8.544 8.310 0.004 0.000 0.433 256 P HA -0.105 4.329 4.420 0.025 0.000 0.219 256 P C 1.694 179.012 177.300 0.031 0.000 1.146 256 P CA 2.143 65.258 63.100 0.024 0.000 0.808 256 P CB -0.467 31.247 31.700 0.023 0.000 0.779 257 S N -1.460 114.257 115.700 0.027 0.000 2.382 257 S HA -0.336 4.159 4.470 0.041 0.000 0.228 257 S C 1.898 176.526 174.600 0.047 0.000 1.027 257 S CA 4.173 62.394 58.200 0.034 0.000 0.991 257 S CB -0.344 62.870 63.200 0.023 0.000 0.823 257 S HN -0.367 7.834 8.310 0.020 0.121 0.469 258 E N 1.018 121.234 120.200 0.028 0.000 2.051 258 E HA -0.276 4.076 4.350 0.003 0.000 0.192 258 E C 2.440 179.079 176.600 0.066 0.000 0.991 258 E CA 2.387 58.797 56.400 0.016 0.000 0.799 258 E CB -0.509 29.180 29.700 -0.019 0.000 0.748 258 E HN -0.608 7.657 8.360 0.016 0.105 0.449 259 G N -2.114 106.720 108.800 0.055 0.000 2.448 259 G HA2 -0.236 3.772 3.960 0.080 0.000 0.219 259 G HA3 -0.236 3.753 3.960 0.049 0.000 0.219 259 G C 1.065 176.015 174.900 0.083 0.000 1.127 259 G CA 1.501 46.642 45.100 0.068 0.000 0.766 259 G HN -0.378 7.934 8.290 0.037 0.000 0.552 260 A N 1.660 124.526 122.820 0.077 0.000 2.019 260 A HA -0.280 4.196 4.320 0.051 -0.126 0.219 260 A C 0.906 178.536 177.584 0.076 0.000 1.164 260 A CA 2.114 54.191 52.037 0.067 0.000 0.644 260 A CB -0.888 18.148 19.000 0.061 0.000 0.805 260 A HN 0.043 8.008 8.150 0.067 0.225 0.449 261 H N -0.296 118.774 119.070 0.000 0.000 2.357 261 H HA -0.200 4.351 4.556 -0.008 0.000 0.301 261 H C 1.711 177.034 175.328 -0.008 0.000 1.082 261 H CA 3.393 59.437 56.048 -0.005 0.000 1.342 261 H CB 0.406 30.165 29.762 -0.005 0.000 1.389 261 H HN -0.449 7.797 8.280 0.201 0.154 0.511 262 V N -1.635 118.397 119.914 0.196 0.000 2.594 262 V HA -0.267 3.859 4.120 0.011 0.000 0.253 262 V C 0.970 177.045 176.094 -0.032 0.000 1.069 262 V CA 2.732 65.081 62.300 0.081 0.000 1.082 262 V CB -0.576 31.327 31.823 0.134 0.000 0.680 262 V HN -0.647 7.651 8.190 0.313 0.079 0.469 263 S N 0.201 115.892 115.700 -0.013 0.000 2.428 263 S HA -0.224 4.235 4.470 -0.017 0.000 0.230 263 S C 1.420 175.974 174.600 -0.078 0.000 1.014 263 S CA 2.474 60.659 58.200 -0.025 0.000 0.957 263 S CB -0.069 63.135 63.200 0.007 0.000 0.784 263 S HN -0.143 8.103 8.310 0.026 0.079 0.499 264 A N 1.055 123.800 122.820 -0.125 0.000 1.930 264 A HA -0.204 4.030 4.320 -0.143 0.000 0.217 264 A C 0.080 177.556 177.584 -0.180 0.000 1.175 264 A CA 1.806 53.743 52.037 -0.167 0.000 0.627 264 A CB -0.392 18.483 19.000 -0.208 0.000 0.815 264 A HN 0.164 8.111 8.150 -0.126 0.127 0.443 268 K N 0.149 120.480 120.400 -0.116 0.000 2.211 268 K HA -0.259 4.002 4.320 -0.098 0.000 0.204 268 K C 1.028 177.593 176.600 -0.059 0.000 1.047 268 K CA 1.917 58.151 56.287 -0.089 0.000 0.935 268 K CB -0.205 32.248 32.500 -0.077 0.000 0.728 268 K HN -0.118 7.934 8.250 -0.116 0.128 0.452 269 T N -0.733 113.793 114.554 -0.048 0.000 3.009 269 T HA -0.086 4.252 4.350 -0.019 0.000 0.258 269 T C 1.185 175.882 174.700 -0.005 0.000 1.063 269 T CA 2.153 64.240 62.100 -0.022 0.000 1.139 269 T CB -0.053 68.806 68.868 -0.015 0.000 0.890 269 T HN -0.504 7.675 8.240 -0.057 0.027 0.471 270 V N -1.158 118.753 119.914 -0.004 0.000 2.407 270 V HA -0.263 3.893 4.120 0.060 0.000 0.248 270 V C 0.603 176.736 176.094 0.064 0.000 1.055 270 V CA 1.752 64.082 62.300 0.050 0.000 1.049 270 V CB -0.299 31.582 31.823 0.097 0.000 0.662 270 V HN -0.304 7.775 8.190 -0.030 0.093 0.455 273 T N 0.000 114.568 114.554 0.024 0.000 3.816 273 T HA 0.000 4.362 4.350 0.019 0.000 0.228 273 T CA 0.000 62.117 62.100 0.028 0.000 1.349 273 T CB 0.000 68.888 68.868 0.034 0.000 0.612 273 T HN 0.000 8.256 8.240 0.027 0.000 0.658