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 1gp8_1_A DATA FIRST_RESID 264 DATA SEQUENCE ITGDVSAANK DAIRKQMDAA ASKGDVETYR KLKAKLKGIR 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 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I C 0.000 176.118 176.117 0.001 0.000 1.063 264 I CA 0.000 61.301 61.300 0.001 0.000 1.566 264 I CB 0.000 38.001 38.000 0.001 0.000 1.214 265 T N 6.589 121.143 114.554 0.001 0.000 2.855 265 T HA 0.066 4.417 4.350 0.002 0.000 0.314 265 T C 0.110 174.811 174.700 0.002 0.000 1.077 265 T CA 0.440 62.541 62.100 0.001 0.000 1.095 265 T CB 0.629 69.498 68.868 0.001 0.000 0.987 265 T HN -0.147 8.094 8.240 0.001 0.000 0.546 266 G N 5.218 114.019 108.800 0.002 0.000 2.734 266 G HA2 -0.271 3.691 3.960 0.002 0.000 0.277 266 G HA3 -0.271 3.690 3.960 0.002 0.000 0.277 266 G C -1.271 173.631 174.900 0.002 0.000 1.099 266 G CA -0.452 44.649 45.100 0.002 0.000 1.218 266 G HN 0.036 8.327 8.290 0.002 0.000 0.554 267 D N 0.359 120.761 120.400 0.003 0.000 2.493 267 D HA -0.074 4.567 4.640 0.002 0.000 0.240 267 D C -0.153 176.149 176.300 0.003 0.000 1.142 267 D CA 0.819 54.821 54.000 0.003 0.000 0.872 267 D CB 0.751 41.553 40.800 0.003 0.000 1.173 267 D HN -0.164 8.208 8.370 0.003 0.000 0.467 268 V N 2.295 122.211 119.914 0.003 0.000 3.489 268 V HA 0.003 4.124 4.120 0.003 0.000 0.297 268 V C 1.800 177.896 176.094 0.003 0.000 1.071 268 V CA -0.550 61.751 62.300 0.003 0.000 1.074 268 V CB 0.952 32.776 31.823 0.003 0.000 1.188 268 V HN -0.021 8.170 8.190 0.003 0.000 0.458 269 S N 2.035 117.737 115.700 0.004 0.000 2.400 269 S HA -0.436 4.037 4.470 0.005 0.000 0.234 269 S C 1.741 176.344 174.600 0.005 0.000 1.049 269 S CA 3.624 61.827 58.200 0.004 0.000 1.039 269 S CB -0.536 62.666 63.200 0.004 0.000 0.856 269 S HN 0.423 8.734 8.310 0.003 0.000 0.465 270 A N 3.226 126.049 122.820 0.004 0.000 1.870 270 A HA -0.295 4.027 4.320 0.004 0.000 0.219 270 A C 1.838 179.425 177.584 0.005 0.000 1.224 270 A CA 2.575 54.615 52.037 0.004 0.000 0.650 270 A CB -0.976 18.026 19.000 0.003 0.000 0.836 270 A HN -0.017 8.116 8.150 0.003 0.019 0.454 271 A N -2.469 120.354 122.820 0.004 0.000 1.854 271 A HA -0.291 4.032 4.320 0.004 0.000 0.214 271 A C 1.886 179.473 177.584 0.006 0.000 1.192 271 A CA 2.687 54.727 52.037 0.005 0.000 0.611 271 A CB -0.608 18.395 19.000 0.004 0.000 0.832 271 A HN -0.315 7.837 8.150 0.004 0.000 0.442 272 N N -1.182 117.522 118.700 0.006 0.000 2.020 272 N HA -0.517 4.228 4.740 0.007 0.000 0.200 272 N C 2.116 177.631 175.510 0.009 0.000 1.054 272 N CA 3.847 56.901 53.050 0.007 0.000 0.874 272 N CB -0.329 38.161 38.487 0.006 0.000 1.075 272 N HN -0.423 7.960 8.380 0.005 0.000 0.446 273 K N -0.725 119.681 120.400 0.009 0.000 2.015 273 K HA -0.499 3.828 4.320 0.012 0.000 0.220 273 K C 1.796 178.403 176.600 0.012 0.000 1.055 273 K CA 3.535 59.829 56.287 0.011 0.000 0.951 273 K CB -0.125 32.380 32.500 0.009 0.000 0.725 273 K HN -0.329 7.832 8.250 0.007 0.093 0.449 274 D N -1.815 118.590 120.400 0.010 0.000 2.177 274 D HA -0.420 4.226 4.640 0.010 0.000 0.189 274 D C 1.849 178.156 176.300 0.010 0.000 1.002 274 D CA 3.396 57.402 54.000 0.009 0.000 0.845 274 D CB -0.084 40.720 40.800 0.007 0.000 0.960 274 D HN -0.716 7.659 8.370 0.008 0.000 0.447 275 A N -0.850 121.975 122.820 0.009 0.000 1.870 275 A HA -0.444 3.881 4.320 0.007 0.000 0.219 275 A C 2.225 179.818 177.584 0.014 0.000 1.224 275 A CA 3.312 55.354 52.037 0.010 0.000 0.650 275 A CB -0.511 18.494 19.000 0.009 0.000 0.836 275 A HN -0.035 8.120 8.150 0.008 0.000 0.454 276 I N -1.943 118.637 120.570 0.018 0.000 2.113 276 I HA -0.710 3.477 4.170 0.028 0.000 0.242 276 I C 2.025 178.162 176.117 0.034 0.000 1.064 276 I CA 4.183 65.499 61.300 0.027 0.000 1.320 276 I CB -0.570 37.445 38.000 0.025 0.000 1.028 276 I HN -0.169 8.050 8.210 0.015 0.000 0.406 277 R N -1.350 119.168 120.500 0.030 0.000 2.154 277 R HA -0.520 3.847 4.340 0.047 0.000 0.236 277 R C 2.206 178.522 176.300 0.027 0.000 1.121 277 R CA 3.816 59.936 56.100 0.034 0.000 0.915 277 R CB -0.514 29.800 30.300 0.023 0.000 0.856 277 R HN 0.068 8.353 8.270 0.024 0.000 0.431 278 K N -1.755 118.653 120.400 0.014 0.000 2.015 278 K HA -0.433 3.884 4.320 -0.004 0.000 0.216 278 K C 2.536 179.134 176.600 -0.003 0.000 1.052 278 K CA 3.316 59.604 56.287 0.001 0.000 0.937 278 K CB -0.294 32.205 32.500 -0.001 0.000 0.719 278 K HN -0.623 7.635 8.250 0.013 0.000 0.446 279 Q N -1.115 118.688 119.800 0.006 0.000 2.082 279 Q HA -0.393 3.945 4.340 -0.004 0.000 0.211 279 Q C 2.590 178.595 176.000 0.007 0.000 1.002 279 Q CA 3.069 58.877 55.803 0.007 0.000 0.868 279 Q CB -0.387 28.364 28.738 0.021 0.000 0.931 279 Q HN -0.213 8.063 8.270 0.010 0.000 0.414 280 M N -0.935 118.694 119.600 0.048 0.000 2.163 280 M HA -0.553 4.045 4.480 0.197 0.000 0.258 280 M C 1.835 178.074 176.300 -0.101 0.000 1.071 280 M CA 4.857 60.223 55.300 0.110 0.000 1.093 280 M CB -0.526 32.197 32.600 0.205 0.000 1.285 280 M HN 0.341 8.664 8.290 0.055 0.000 0.420 281 D N -1.574 118.777 120.400 -0.081 0.000 2.177 281 D HA -0.444 4.062 4.640 -0.224 0.000 0.189 281 D C 1.731 177.896 176.300 -0.225 0.000 1.002 281 D CA 3.591 57.491 54.000 -0.168 0.000 0.845 281 D CB -0.158 40.600 40.800 -0.071 0.000 0.960 281 D HN -0.612 7.755 8.370 -0.005 0.000 0.447 282 A N -1.126 121.614 122.820 -0.133 0.000 1.841 282 A HA -0.335 3.919 4.320 -0.109 0.000 0.216 282 A C 1.161 178.657 177.584 -0.147 0.000 1.199 282 A CA 2.861 54.829 52.037 -0.115 0.000 0.621 282 A CB -0.305 18.657 19.000 -0.063 0.000 0.835 282 A HN -0.520 7.577 8.150 -0.088 0.000 0.445 283 A N -2.882 119.870 122.820 -0.114 0.000 2.093 283 A HA -0.315 3.975 4.320 -0.050 0.000 0.222 283 A C 1.515 178.989 177.584 -0.184 0.000 1.162 283 A CA 2.421 54.408 52.037 -0.082 0.000 0.655 283 A CB -0.192 18.809 19.000 0.001 0.000 0.805 283 A HN 0.089 8.096 8.150 -0.078 0.096 0.461 284 A N -1.317 121.198 122.820 -0.507 0.000 1.838 284 A HA -0.194 3.602 4.320 -0.873 0.000 0.215 284 A C 1.372 178.709 177.584 -0.412 0.000 1.273 284 A CA 2.074 53.503 52.037 -1.015 0.000 0.602 284 A CB 0.122 17.819 19.000 -2.172 0.000 0.934 284 A HN 0.231 7.839 8.150 -0.478 0.255 0.461 285 S N -3.296 112.203 115.700 -0.336 0.000 2.815 285 S HA -0.013 4.389 4.470 -0.113 0.000 0.254 285 S C 0.106 174.642 174.600 -0.107 0.000 1.197 285 S CA 0.865 58.971 58.200 -0.157 0.000 1.216 285 S CB -1.069 62.053 63.200 -0.130 0.000 0.871 285 S HN -0.442 7.625 8.310 -0.404 0.000 0.473 286 K N 0.951 121.291 120.400 -0.100 0.000 2.481 286 K HA 0.115 4.403 4.320 -0.053 0.000 0.210 286 K C 0.192 176.770 176.600 -0.037 0.000 1.161 286 K CA -0.187 56.063 56.287 -0.062 0.000 1.023 286 K CB 1.037 33.496 32.500 -0.067 0.000 0.971 286 K HN -0.372 7.704 8.250 -0.121 0.101 0.577 287 G N -0.244 108.538 108.800 -0.030 0.000 2.612 287 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.200 287 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.200 287 G C -0.396 174.507 174.900 0.006 0.000 1.053 287 G CA 0.052 45.147 45.100 -0.008 0.000 0.707 287 G HN -0.622 7.642 8.290 -0.042 0.000 0.497 288 D N 4.092 124.494 120.400 0.003 0.000 2.982 288 D HA 0.213 4.869 4.640 0.027 0.000 0.238 288 D C 0.350 176.687 176.300 0.062 0.000 1.168 288 D CA -0.285 53.730 54.000 0.025 0.000 0.947 288 D CB -1.377 39.433 40.800 0.018 0.000 1.147 288 D HN 0.057 8.359 8.370 -0.012 0.061 0.450 289 V N 0.465 120.423 119.914 0.074 0.000 2.594 289 V HA -0.367 3.898 4.120 0.243 0.000 0.253 289 V C 1.581 177.768 176.094 0.156 0.000 1.069 289 V CA 2.165 64.562 62.300 0.162 0.000 1.082 289 V CB -0.472 31.428 31.823 0.127 0.000 0.680 289 V HN 0.035 8.158 8.190 0.049 0.097 0.469 290 E N 0.124 120.377 120.200 0.088 0.000 2.013 290 E HA -0.402 3.975 4.350 0.045 0.000 0.202 290 E C 1.901 178.541 176.600 0.067 0.000 1.018 290 E CA 3.622 60.057 56.400 0.059 0.000 0.834 290 E CB -0.518 29.205 29.700 0.039 0.000 0.770 290 E HN 0.189 8.565 8.360 0.069 0.025 0.459 291 T N 1.170 115.769 114.554 0.075 0.000 2.720 291 T HA -0.358 4.020 4.350 0.048 0.000 0.268 291 T C 1.601 176.376 174.700 0.125 0.000 1.037 291 T CA 4.345 66.491 62.100 0.076 0.000 1.144 291 T CB -0.350 68.559 68.868 0.068 0.000 0.864 291 T HN -0.148 8.132 8.240 0.067 0.000 0.444 292 Y N 2.739 123.039 120.300 -0.000 0.000 1.977 292 Y HA -0.607 3.943 4.550 -0.000 0.000 0.264 292 Y C 1.111 177.011 175.900 -0.000 0.000 1.167 292 Y CA 2.832 60.932 58.100 -0.000 0.000 1.102 292 Y CB -0.499 37.961 38.460 -0.000 0.000 0.948 292 Y HN -0.529 7.837 8.280 0.247 0.062 0.489 293 R N -2.484 117.891 120.500 -0.208 0.000 2.154 293 R HA -0.573 3.474 4.340 -0.489 0.000 0.236 293 R C 2.254 178.455 176.300 -0.165 0.000 1.121 293 R CA 3.925 59.852 56.100 -0.289 0.000 0.915 293 R CB -0.655 29.564 30.300 -0.135 0.000 0.856 293 R HN -0.371 7.891 8.270 -0.012 0.000 0.431 294 K N -0.621 119.737 120.400 -0.071 0.000 2.034 294 K HA -0.382 3.911 4.320 -0.045 0.000 0.214 294 K C 2.418 178.998 176.600 -0.033 0.000 1.051 294 K CA 3.140 59.403 56.287 -0.040 0.000 0.931 294 K CB -0.256 32.238 32.500 -0.010 0.000 0.715 294 K HN -0.865 7.358 8.250 -0.045 0.000 0.446 295 L N -0.878 120.342 121.223 -0.004 0.000 1.976 295 L HA -0.474 3.882 4.340 0.026 0.000 0.223 295 L C 1.940 178.805 176.870 -0.008 0.000 1.081 295 L CA 3.122 57.977 54.840 0.024 0.000 0.784 295 L CB -1.113 41.007 42.059 0.101 0.000 0.896 295 L HN 0.603 8.722 8.230 0.015 0.120 0.438 296 K N -2.425 117.937 120.400 -0.062 0.000 2.032 296 K HA -0.480 3.822 4.320 -0.030 0.000 0.218 296 K C 2.395 178.962 176.600 -0.055 0.000 1.054 296 K CA 3.413 59.652 56.287 -0.080 0.000 0.941 296 K CB -0.189 32.185 32.500 -0.209 0.000 0.720 296 K HN -0.025 8.156 8.250 -0.115 0.000 0.449 297 A N -2.380 120.400 122.820 -0.066 0.000 1.869 297 A HA -0.348 3.946 4.320 -0.043 0.000 0.218 297 A C 2.166 179.736 177.584 -0.024 0.000 1.203 297 A CA 2.987 54.998 52.037 -0.043 0.000 0.638 297 A CB -0.754 18.220 19.000 -0.043 0.000 0.831 297 A HN -0.567 7.528 8.150 -0.092 0.000 0.450 298 K N -1.453 118.937 120.400 -0.017 0.000 1.990 298 K HA -0.423 3.893 4.320 -0.006 0.000 0.225 298 K C 2.199 178.797 176.600 -0.003 0.000 1.053 298 K CA 3.066 59.349 56.287 -0.006 0.000 0.982 298 K CB -0.123 32.378 32.500 0.002 0.000 0.734 298 K HN -0.499 7.739 8.250 -0.020 0.000 0.448 299 L N -1.895 119.329 121.223 0.002 0.000 2.151 299 L HA -0.335 4.009 4.340 0.007 0.000 0.215 299 L C 1.423 178.293 176.870 -0.000 0.000 1.084 299 L CA 2.754 57.598 54.840 0.005 0.000 0.764 299 L CB 0.220 42.287 42.059 0.013 0.000 0.891 299 L HN -0.467 7.766 8.230 0.005 0.000 0.435 300 K N -2.478 117.917 120.400 -0.007 0.000 2.911 300 K HA -0.029 4.287 4.320 -0.006 0.000 0.239 300 K C -0.031 176.564 176.600 -0.009 0.000 1.090 300 K CA -0.040 56.242 56.287 -0.009 0.000 1.225 300 K CB -0.800 31.690 32.500 -0.017 0.000 1.087 300 K HN -0.348 7.767 8.250 -0.011 0.128 0.464 301 G N -1.729 107.068 108.800 -0.006 0.000 5.312 301 G HA2 0.203 4.159 3.960 -0.005 0.000 0.204 301 G HA3 0.203 4.158 3.960 -0.007 0.000 0.204 301 G C -0.581 174.318 174.900 -0.003 0.000 1.097 301 G CA 0.175 45.271 45.100 -0.005 0.000 0.621 301 G HN -0.115 8.065 8.290 -0.004 0.107 0.290 302 I N -1.631 118.939 120.570 -0.001 0.000 2.761 302 I HA -0.157 4.014 4.170 0.001 0.000 0.261 302 I C -0.087 176.030 176.117 -0.000 0.000 1.198 302 I CA 1.521 62.822 61.300 0.000 0.000 1.482 302 I CB 0.555 38.556 38.000 0.002 0.000 1.100 302 I HN 0.115 8.325 8.210 -0.001 0.000 0.445 303 R N 0.000 120.499 120.500 -0.001 0.000 2.786 303 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 303 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 303 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 303 R HN 0.000 8.234 8.270 -0.001 0.035 0.535