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 3kz5_1_E DATA FIRST_RESID 271 DATA SEQUENCE GSHMSSRHQF APGATVLYKG DKMVLNLDXR SRVPTECIEK IEAILKELE 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 271 G HA2 0.000 nan 3.960 nan 0.000 0.244 271 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 271 G C 0.000 174.919 174.900 0.031 0.000 0.946 271 G CA 0.000 45.123 45.100 0.039 0.000 0.502 272 S N -0.982 114.757 115.700 0.065 0.000 2.496 272 S HA 0.241 4.717 4.470 0.010 0.000 0.224 272 S C 0.572 175.042 174.600 -0.216 0.000 0.996 272 S CA 0.516 58.697 58.200 -0.032 0.000 0.927 272 S CB -0.222 63.005 63.200 0.044 0.000 0.774 272 S HN 0.590 nan 8.310 nan 0.000 0.524 273 H N 0.343 119.416 119.070 0.004 0.000 2.637 273 H HA 0.334 4.897 4.556 0.011 0.000 0.363 273 H C -0.253 175.079 175.328 0.007 0.000 1.131 273 H CA -0.810 55.241 56.048 0.005 0.000 1.183 273 H CB 1.328 31.092 29.762 0.003 0.000 1.637 273 H HN 0.161 nan 8.280 nan 0.000 0.531 274 M N 2.585 122.239 119.600 0.090 0.000 2.852 274 M HA -0.221 4.265 4.480 0.010 0.000 0.176 274 M C -1.353 174.975 176.300 0.047 0.000 1.160 274 M CA 0.670 56.005 55.300 0.058 0.000 0.702 274 M CB -0.703 31.934 32.600 0.061 0.000 1.193 274 M HN 0.464 nan 8.290 nan 0.000 0.775 275 S N 0.547 116.267 115.700 0.033 0.000 2.502 275 S HA 0.617 5.093 4.470 0.010 0.000 0.304 275 S C 0.626 175.261 174.600 0.058 0.000 1.097 275 S CA -0.224 58.000 58.200 0.040 0.000 1.045 275 S CB 2.044 65.260 63.200 0.026 0.000 1.019 275 S HN 0.508 nan 8.310 nan 0.000 0.481 276 S N 3.022 118.771 115.700 0.082 0.000 2.577 276 S HA 0.224 4.700 4.470 0.010 0.000 0.219 276 S C 0.518 175.236 174.600 0.197 0.000 0.962 276 S CA -0.255 58.032 58.200 0.145 0.000 0.921 276 S CB -0.109 63.178 63.200 0.144 0.000 0.789 276 S HN 0.654 nan 8.310 nan 0.000 0.497 277 R N 1.599 122.170 120.500 0.118 0.000 2.294 277 R HA 0.364 4.710 4.340 0.010 0.000 0.319 277 R C -1.158 175.202 176.300 0.101 0.000 0.984 277 R CA -0.396 55.755 56.100 0.086 0.000 0.861 277 R CB 0.511 30.829 30.300 0.029 0.000 1.104 277 R HN 0.226 nan 8.270 nan 0.000 0.451 278 H N 2.033 121.086 119.070 -0.029 0.000 2.489 278 H HA 0.185 4.744 4.556 0.006 0.000 0.343 278 H C -1.313 173.873 175.328 -0.236 0.000 1.086 278 H CA -0.479 55.482 56.048 -0.145 0.000 1.198 278 H CB 1.604 31.246 29.762 -0.200 0.000 1.490 278 H HN 0.535 nan 8.280 nan 0.000 0.504 279 Q N 4.886 124.214 119.800 -0.787 0.000 2.340 279 Q HA 0.200 4.546 4.340 0.010 0.000 0.259 279 Q C -0.400 175.185 176.000 -0.692 0.000 0.964 279 Q CA -0.520 54.975 55.803 -0.513 0.000 0.900 279 Q CB 0.589 29.162 28.738 -0.275 0.000 1.228 279 Q HN 0.773 nan 8.270 nan 0.000 0.449 280 F N 2.196 122.037 119.950 -0.182 0.000 2.335 280 F HA 0.292 4.822 4.527 0.006 0.000 0.296 280 F C 0.944 176.719 175.800 -0.042 0.000 1.091 280 F CA 0.729 58.706 58.000 -0.038 0.000 1.399 280 F CB 0.628 39.667 39.000 0.065 0.000 1.067 280 F HN 0.592 nan 8.300 nan 0.000 0.520 281 A N -1.549 121.347 122.820 0.126 0.000 2.566 281 A HA 0.556 4.882 4.320 0.010 0.000 0.290 281 A C -2.817 174.786 177.584 0.031 0.000 1.071 281 A CA -1.409 50.666 52.037 0.063 0.000 0.658 281 A CB 0.061 19.108 19.000 0.079 0.000 1.285 281 A HN -0.242 nan 8.150 nan 0.000 0.427 282 P HA 0.341 nan 4.420 nan 0.000 0.264 282 P C 0.988 178.297 177.300 0.014 0.000 1.193 282 P CA 2.315 65.418 63.100 0.005 0.000 0.763 282 P CB 0.611 32.312 31.700 0.002 0.000 0.810 283 G N 2.288 111.094 108.800 0.011 0.000 2.162 283 G HA2 -0.120 3.846 3.960 0.010 0.000 0.260 283 G HA3 -0.120 3.846 3.960 0.010 0.000 0.260 283 G C 0.226 175.144 174.900 0.030 0.000 0.976 283 G CA 0.033 45.142 45.100 0.015 0.000 0.655 283 G HN 0.868 nan 8.290 nan 0.000 0.533 284 A N 0.253 123.106 122.820 0.055 0.000 2.522 284 A HA 0.862 5.188 4.320 0.010 0.000 0.285 284 A C 0.074 177.759 177.584 0.169 0.000 1.198 284 A CA 0.721 52.819 52.037 0.102 0.000 0.742 284 A CB 1.028 20.099 19.000 0.118 0.000 1.176 284 A HN 1.729 nan 8.150 nan 0.000 0.444 285 T N -1.404 113.230 114.554 0.133 0.000 2.906 285 T HA 0.741 5.097 4.350 0.010 0.000 0.295 285 T C -0.979 173.794 174.700 0.121 0.000 1.061 285 T CA -0.787 61.380 62.100 0.111 0.000 1.000 285 T CB 1.573 70.450 68.868 0.016 0.000 1.103 285 T HN 1.496 nan 8.240 nan 0.000 0.486 286 V N 2.666 122.636 119.914 0.093 0.000 2.588 286 V HA 0.774 4.900 4.120 0.010 0.000 0.304 286 V C -1.379 174.596 176.094 -0.199 0.000 1.042 286 V CA -1.115 61.146 62.300 -0.065 0.000 0.877 286 V CB 1.423 33.188 31.823 -0.096 0.000 0.996 286 V HN 1.029 nan 8.190 nan 0.000 0.425 287 L N 7.858 128.951 121.223 -0.216 0.000 2.287 287 L HA 0.618 4.964 4.340 0.010 0.000 0.287 287 L C -1.239 175.496 176.870 -0.226 0.000 1.022 287 L CA 0.004 54.763 54.840 -0.136 0.000 0.814 287 L CB 1.178 43.207 42.059 -0.050 0.000 1.217 287 L HN 0.674 nan 8.230 nan 0.000 0.420 288 Y N 4.481 124.804 120.300 0.039 0.000 2.313 288 Y HA 0.419 4.973 4.550 0.007 0.000 0.332 288 Y C 0.374 176.287 175.900 0.023 0.000 1.071 288 Y CA -0.209 57.910 58.100 0.032 0.000 1.169 288 Y CB 1.157 39.631 38.460 0.024 0.000 1.192 288 Y HN 0.457 nan 8.280 nan 0.000 0.487 289 K N 3.283 123.768 120.400 0.142 0.000 3.206 289 K HA 0.377 4.703 4.320 0.010 0.000 0.180 289 K C 0.526 177.178 176.600 0.085 0.000 1.088 289 K CA 0.011 56.351 56.287 0.089 0.000 0.872 289 K CB 0.837 33.367 32.500 0.049 0.000 0.976 289 K HN 0.987 nan 8.250 nan 0.000 0.564 290 G N 1.797 110.659 108.800 0.104 0.000 2.536 290 G HA2 -0.363 3.603 3.960 0.010 0.000 0.280 290 G HA3 -0.363 3.603 3.960 0.010 0.000 0.280 290 G C 0.553 175.506 174.900 0.088 0.000 1.152 290 G CA 0.453 45.598 45.100 0.075 0.000 0.970 290 G HN 0.420 nan 8.290 nan 0.000 0.549 291 D N 1.512 121.949 120.400 0.061 0.000 2.144 291 D HA 0.029 4.675 4.640 0.010 0.000 0.199 291 D C 1.410 177.749 176.300 0.066 0.000 0.984 291 D CA 1.259 55.294 54.000 0.059 0.000 0.834 291 D CB -0.035 40.788 40.800 0.038 0.000 0.955 291 D HN 0.509 nan 8.370 nan 0.000 0.465 292 K N 0.475 120.909 120.400 0.056 0.000 2.174 292 K HA 0.400 4.725 4.320 0.010 0.000 0.275 292 K C 0.320 176.944 176.600 0.040 0.000 1.015 292 K CA -0.154 56.157 56.287 0.040 0.000 0.933 292 K CB 1.546 34.062 32.500 0.026 0.000 1.025 292 K HN 0.079 nan 8.250 nan 0.000 0.463 293 M N -0.803 118.800 119.600 0.005 0.000 2.550 293 M HA 0.531 5.017 4.480 0.010 0.000 0.292 293 M C -1.391 174.867 176.300 -0.071 0.000 1.221 293 M CA -1.166 54.096 55.300 -0.063 0.000 0.873 293 M CB 1.964 34.492 32.600 -0.119 0.000 1.727 293 M HN 0.150 nan 8.290 nan 0.000 0.459 294 V N 3.041 122.893 119.914 -0.102 0.000 2.444 294 V HA 0.509 4.635 4.120 0.010 0.000 0.294 294 V C -0.876 175.172 176.094 -0.075 0.000 1.022 294 V CA -0.661 61.600 62.300 -0.066 0.000 0.850 294 V CB 1.806 33.602 31.823 -0.044 0.000 0.992 294 V HN 0.720 nan 8.190 nan 0.000 0.426 295 L N 4.775 125.970 121.223 -0.047 0.000 2.287 295 L HA 0.615 4.961 4.340 0.010 0.000 0.287 295 L C -0.508 176.355 176.870 -0.011 0.000 1.022 295 L CA -0.055 54.770 54.840 -0.025 0.000 0.814 295 L CB 1.577 43.621 42.059 -0.025 0.000 1.217 295 L HN 0.637 nan 8.230 nan 0.000 0.420 296 N N 5.286 123.988 118.700 0.004 0.000 2.424 296 N HA 0.552 5.298 4.740 0.010 0.000 0.271 296 N C -0.975 174.543 175.510 0.013 0.000 0.985 296 N CA -0.179 52.874 53.050 0.005 0.000 0.921 296 N CB 1.643 40.133 38.487 0.004 0.000 1.149 296 N HN 0.443 nan 8.380 nan 0.000 0.492 297 L N 1.398 122.624 121.223 0.005 0.000 2.349 297 L HA 0.433 4.779 4.340 0.010 0.000 0.278 297 L C 0.058 176.930 176.870 0.003 0.000 0.996 297 L CA -0.859 53.984 54.840 0.005 0.000 0.825 297 L CB 1.653 43.709 42.059 -0.005 0.000 1.243 297 L HN 0.390 nan 8.230 nan 0.000 0.412 301 S N 0.280 115.980 115.700 -0.000 0.000 2.562 301 S HA 0.113 4.589 4.470 0.010 0.000 0.221 301 S C 1.525 176.125 174.600 0.001 0.000 0.975 301 S CA 0.227 58.427 58.200 0.000 0.000 0.918 301 S CB 0.197 63.398 63.200 0.000 0.000 0.772 301 S HN 0.236 nan 8.310 nan 0.000 0.531 302 R N -0.305 120.196 120.500 0.002 0.000 2.492 302 R HA 0.346 4.692 4.340 0.010 0.000 0.219 302 R C -0.592 175.711 176.300 0.005 0.000 0.886 302 R CA 0.077 56.179 56.100 0.004 0.000 1.003 302 R CB 0.684 30.987 30.300 0.005 0.000 1.345 302 R HN 0.230 nan 8.270 nan 0.000 0.631 303 V N 4.058 123.975 119.914 0.004 0.000 2.498 303 V HA 0.193 4.319 4.120 0.010 0.000 0.279 303 V C -2.145 173.948 176.094 -0.001 0.000 1.048 303 V CA -1.761 60.541 62.300 0.003 0.000 0.967 303 V CB 1.168 32.991 31.823 0.001 0.000 0.988 303 V HN 0.004 nan 8.190 nan 0.000 0.473 304 P HA 0.015 nan 4.420 nan 0.000 0.263 304 P C 1.045 178.341 177.300 -0.006 0.000 1.175 304 P CA 0.432 63.530 63.100 -0.003 0.000 0.761 304 P CB 0.371 32.069 31.700 -0.003 0.000 0.794 305 T N 1.128 115.679 114.554 -0.006 0.000 2.759 305 T HA -0.159 4.197 4.350 0.010 0.000 0.269 305 T C 1.554 176.249 174.700 -0.009 0.000 1.042 305 T CA 1.114 63.210 62.100 -0.007 0.000 1.140 305 T CB -0.311 68.553 68.868 -0.005 0.000 0.864 305 T HN 0.464 nan 8.240 nan 0.000 0.455 306 E N 0.573 120.767 120.200 -0.009 0.000 2.085 306 E HA -0.111 4.245 4.350 0.010 0.000 0.194 306 E C 2.518 179.108 176.600 -0.016 0.000 0.994 306 E CA 0.748 57.142 56.400 -0.011 0.000 0.801 306 E CB -0.542 29.152 29.700 -0.009 0.000 0.743 306 E HN 0.528 nan 8.360 nan 0.000 0.453 307 C N 0.686 119.975 119.300 -0.018 0.000 2.432 307 C HA -0.111 4.355 4.460 0.010 0.000 0.277 307 C C 2.621 177.593 174.990 -0.029 0.000 1.249 307 C CA 0.133 59.134 59.018 -0.028 0.000 1.725 307 C CB -0.908 26.813 27.740 -0.031 0.000 2.028 307 C HN 0.377 nan 8.230 nan 0.000 0.477 308 I N 1.381 121.938 120.570 -0.022 0.000 2.163 308 I HA -0.176 4.000 4.170 0.010 0.000 0.243 308 I C 2.454 178.559 176.117 -0.019 0.000 1.085 308 I CA 1.702 62.990 61.300 -0.021 0.000 1.347 308 I CB -1.628 36.364 38.000 -0.015 0.000 1.044 308 I HN 0.513 nan 8.210 nan 0.000 0.408 309 E N 0.696 120.887 120.200 -0.016 0.000 2.110 309 E HA -0.211 4.145 4.350 0.010 0.000 0.193 309 E C 2.189 178.779 176.600 -0.016 0.000 0.988 309 E CA 1.022 57.413 56.400 -0.014 0.000 0.804 309 E CB -0.051 29.643 29.700 -0.011 0.000 0.745 309 E HN 0.455 nan 8.360 nan 0.000 0.458 310 K N 0.464 120.852 120.400 -0.020 0.000 2.057 310 K HA -0.126 4.199 4.320 0.010 0.000 0.207 310 K C 2.131 178.716 176.600 -0.025 0.000 1.049 310 K CA 1.034 57.308 56.287 -0.022 0.000 0.931 310 K CB -0.083 32.402 32.500 -0.025 0.000 0.714 310 K HN 0.126 nan 8.250 nan 0.000 0.440 311 I N 1.028 121.580 120.570 -0.030 0.000 2.252 311 I HA -0.238 3.938 4.170 0.010 0.000 0.245 311 I C 2.013 178.116 176.117 -0.023 0.000 1.102 311 I CA 1.293 62.574 61.300 -0.032 0.000 1.385 311 I CB -0.142 37.834 38.000 -0.040 0.000 1.064 311 I HN 0.196 nan 8.210 nan 0.000 0.414 312 E N 0.797 120.985 120.200 -0.020 0.000 2.204 312 E HA -0.188 4.168 4.350 0.010 0.000 0.195 312 E C 2.280 178.872 176.600 -0.013 0.000 0.990 312 E CA 1.094 57.485 56.400 -0.015 0.000 0.821 312 E CB -0.103 29.589 29.700 -0.013 0.000 0.750 312 E HN 0.514 nan 8.360 nan 0.000 0.477 313 A N 0.983 123.795 122.820 -0.014 0.000 1.929 313 A HA -0.127 4.199 4.320 0.010 0.000 0.216 313 A C 2.115 179.692 177.584 -0.012 0.000 1.176 313 A CA 0.822 52.852 52.037 -0.012 0.000 0.628 313 A CB -0.387 18.605 19.000 -0.012 0.000 0.816 313 A HN 0.121 nan 8.150 nan 0.000 0.444 314 I N -0.267 120.295 120.570 -0.014 0.000 2.252 314 I HA -0.248 3.928 4.170 0.010 0.000 0.245 314 I C 2.321 178.431 176.117 -0.011 0.000 1.102 314 I CA 1.066 62.358 61.300 -0.014 0.000 1.385 314 I CB -0.299 37.691 38.000 -0.018 0.000 1.064 314 I HN 0.286 nan 8.210 nan 0.000 0.414 315 L N 0.502 121.718 121.223 -0.012 0.000 2.046 315 L HA -0.223 4.123 4.340 0.010 0.000 0.208 315 L C 2.578 179.443 176.870 -0.008 0.000 1.077 315 L CA 1.321 56.155 54.840 -0.010 0.000 0.747 315 L CB -0.581 41.471 42.059 -0.011 0.000 0.896 315 L HN 0.182 nan 8.230 nan 0.000 0.432 316 K N 0.663 121.058 120.400 -0.008 0.000 2.103 316 K HA -0.205 4.121 4.320 0.010 0.000 0.207 316 K C 1.903 178.500 176.600 -0.006 0.000 1.048 316 K CA 1.435 57.718 56.287 -0.006 0.000 0.930 316 K CB 0.008 32.504 32.500 -0.007 0.000 0.716 316 K HN 0.305 nan 8.250 nan 0.000 0.444 317 E N 0.287 120.483 120.200 -0.006 0.000 2.150 317 E HA -0.169 4.187 4.350 0.010 0.000 0.193 317 E C 1.997 178.594 176.600 -0.004 0.000 0.985 317 E CA 0.964 57.361 56.400 -0.005 0.000 0.814 317 E CB -0.077 29.620 29.700 -0.006 0.000 0.752 317 E HN 0.335 nan 8.360 nan 0.000 0.466 318 L N 1.321 122.541 121.223 -0.004 0.000 2.131 318 L HA -0.121 4.225 4.340 0.010 0.000 0.210 318 L C 1.300 178.168 176.870 -0.003 0.000 1.092 318 L CA 0.730 55.568 54.840 -0.003 0.000 0.759 318 L CB -0.184 41.873 42.059 -0.004 0.000 0.903 318 L HN 0.139 nan 8.230 nan 0.000 0.435 319 E N 0.000 120.198 120.200 -0.003 0.000 2.725 319 E HA 0.000 4.356 4.350 0.010 0.000 0.291 319 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 319 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440