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 3ld0_1_U DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.299 176.300 -0.002 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 202 V N 4.115 124.027 119.914 -0.004 0.000 2.332 202 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 202 V C 0.775 176.866 176.094 -0.005 0.000 1.055 202 V CA 1.698 63.994 62.300 -0.006 0.000 1.038 202 V CB -0.309 31.509 31.823 -0.008 0.000 0.651 202 V HN 0.665 nan 8.190 nan 0.000 0.450 203 I N -0.095 120.473 120.570 -0.003 0.000 2.439 203 I HA 0.609 4.779 4.170 -0.000 0.000 0.283 203 I C -0.123 175.995 176.117 0.001 0.000 1.023 203 I CA -0.280 61.019 61.300 -0.002 0.000 1.100 203 I CB 1.458 39.457 38.000 -0.002 0.000 1.238 203 I HN 0.123 nan 8.210 nan 0.000 0.445 204 A N 3.991 126.812 122.820 0.002 0.000 2.288 204 A HA 0.565 4.885 4.320 -0.000 0.000 0.328 204 A C 1.082 178.669 177.584 0.005 0.000 1.123 204 A CA -0.366 51.672 52.037 0.003 0.000 0.861 204 A CB 0.842 19.843 19.000 0.002 0.000 1.272 204 A HN 0.701 nan 8.150 nan 0.000 0.490 205 T N 0.868 115.425 114.554 0.006 0.000 2.737 205 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 205 T C 1.296 176.000 174.700 0.007 0.000 1.040 205 T CA 2.126 64.231 62.100 0.007 0.000 1.142 205 T CB -0.374 68.498 68.868 0.007 0.000 0.861 205 T HN 0.866 nan 8.240 nan 0.000 0.456 206 D N 1.189 121.592 120.400 0.005 0.000 2.348 206 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 206 D C 1.151 177.453 176.300 0.004 0.000 0.970 206 D CA 0.620 54.623 54.000 0.004 0.000 0.889 206 D CB -0.339 40.463 40.800 0.003 0.000 0.912 206 D HN 0.263 nan 8.370 nan 0.000 0.524 207 D N -0.148 120.254 120.400 0.004 0.000 2.348 207 D HA 0.099 4.739 4.640 -0.000 0.000 0.211 207 D C 1.907 178.210 176.300 0.006 0.000 0.998 207 D CA 0.194 54.196 54.000 0.003 0.000 0.873 207 D CB 0.656 41.457 40.800 0.001 0.000 0.925 207 D HN 0.334 nan 8.370 nan 0.000 0.524 208 L N -0.003 121.225 121.223 0.008 0.000 2.467 208 L HA 0.205 4.545 4.340 -0.000 0.000 0.213 208 L C 0.717 177.595 176.870 0.013 0.000 1.053 208 L CA 0.188 55.035 54.840 0.013 0.000 0.847 208 L CB 0.390 42.459 42.059 0.015 0.000 1.075 208 L HN -0.076 nan 8.230 nan 0.000 0.479 209 E N -0.308 119.899 120.200 0.011 0.000 2.413 209 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 209 E C -1.157 175.448 176.600 0.008 0.000 0.958 209 E CA -0.802 55.605 56.400 0.011 0.000 0.779 209 E CB 2.229 31.936 29.700 0.012 0.000 1.278 209 E HN -0.060 nan 8.360 nan 0.000 0.456 210 T N -1.510 113.049 114.554 0.007 0.000 2.883 210 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 210 T C -0.107 174.596 174.700 0.006 0.000 1.158 210 T CA -0.832 61.271 62.100 0.006 0.000 1.007 210 T CB 1.375 70.246 68.868 0.005 0.000 1.186 210 T HN 0.372 nan 8.240 nan 0.000 0.499 211 T N 1.611 116.168 114.554 0.005 0.000 2.905 211 T HA 0.068 4.418 4.350 -0.000 0.000 0.299 211 T C 0.684 175.387 174.700 0.005 0.000 1.024 211 T CA -0.070 62.032 62.100 0.005 0.000 1.151 211 T CB -0.312 68.559 68.868 0.004 0.000 0.987 211 T HN 0.941 nan 8.240 nan 0.000 0.535 212 C N 8.547 127.850 119.300 0.005 0.000 2.627 212 C HA 0.246 4.706 4.460 -0.000 0.000 0.404 212 C C -0.432 174.561 174.990 0.004 0.000 1.340 212 C CA -1.965 57.056 59.018 0.005 0.000 1.758 212 C CB -0.043 27.700 27.740 0.005 0.000 2.501 212 C HN 0.691 nan 8.230 nan 0.000 0.588 213 P HA -0.118 nan 4.420 nan 0.000 0.219 213 P C 1.165 178.467 177.300 0.003 0.000 1.150 213 P CA 1.499 64.601 63.100 0.003 0.000 0.814 213 P CB 0.025 31.727 31.700 0.003 0.000 0.787 214 N N 0.604 119.306 118.700 0.003 0.000 2.142 214 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 214 N C 1.564 177.075 175.510 0.003 0.000 1.023 214 N CA 1.882 54.933 53.050 0.003 0.000 0.852 214 N CB -0.638 37.852 38.487 0.003 0.000 0.998 214 N HN 0.238 nan 8.380 nan 0.000 0.424 215 C N -2.517 116.785 119.300 0.003 0.000 3.228 215 C HA 0.491 4.951 4.460 -0.000 0.000 0.290 215 C C 0.362 175.354 174.990 0.003 0.000 1.301 215 C CA -0.535 58.484 59.018 0.003 0.000 1.703 215 C CB -0.963 26.779 27.740 0.004 0.000 2.141 215 C HN 0.372 nan 8.230 nan 0.000 0.656 216 N N 1.359 120.061 118.700 0.003 0.000 2.741 216 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 216 N C 1.022 176.534 175.510 0.003 0.000 1.115 216 N CA 1.923 54.975 53.050 0.003 0.000 0.724 216 N CB -1.688 36.801 38.487 0.002 0.000 1.090 216 N HN 1.544 nan 8.380 nan 0.000 0.558 217 G N -2.256 106.547 108.800 0.004 0.000 2.176 217 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.232 217 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.232 217 G C 0.939 175.841 174.900 0.004 0.000 0.986 217 G CA 1.217 46.319 45.100 0.004 0.000 0.643 217 G HN 1.078 nan 8.290 nan 0.000 0.522 218 S N -0.145 115.557 115.700 0.004 0.000 2.425 218 S HA 0.366 4.836 4.470 -0.000 0.000 0.225 218 S C 2.439 177.041 174.600 0.004 0.000 1.024 218 S CA 1.632 59.834 58.200 0.003 0.000 0.951 218 S CB -0.138 63.064 63.200 0.003 0.000 0.796 218 S HN 2.355 nan 8.310 nan 0.000 0.498 219 G N 1.467 110.270 108.800 0.004 0.000 2.166 219 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 219 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 219 G C 0.009 174.912 174.900 0.004 0.000 0.986 219 G CA 0.302 45.405 45.100 0.004 0.000 0.683 219 G HN 0.552 nan 8.290 nan 0.000 0.527 220 R N -0.103 120.399 120.500 0.004 0.000 2.686 220 R HA 0.643 4.983 4.340 -0.000 0.000 0.286 220 R C -0.464 175.838 176.300 0.003 0.000 0.969 220 R CA -0.872 55.230 56.100 0.003 0.000 0.898 220 R CB 1.704 32.006 30.300 0.003 0.000 1.183 220 R HN 0.434 nan 8.270 nan 0.000 0.456 221 E N 1.743 121.944 120.200 0.003 0.000 3.386 221 E HA 0.138 4.488 4.350 -0.000 0.000 0.236 221 E C -1.006 175.596 176.600 0.002 0.000 1.227 221 E CA -0.307 56.095 56.400 0.003 0.000 0.970 221 E CB 0.560 30.261 29.700 0.003 0.000 1.343 221 E HN 0.341 nan 8.360 nan 0.000 0.397 222 E N 2.235 122.436 120.200 0.002 0.000 2.760 222 E HA -0.100 4.250 4.350 -0.000 0.000 0.268 222 E C -1.581 175.020 176.600 0.002 0.000 0.935 222 E CA -0.119 56.282 56.400 0.002 0.000 0.960 222 E CB 0.565 30.266 29.700 0.002 0.000 0.931 222 E HN 0.375 nan 8.360 nan 0.000 0.483 223 P HA 0.137 nan 4.420 nan 0.000 0.258 223 P C -0.660 176.641 177.300 0.002 0.000 1.416 223 P CA 0.141 63.242 63.100 0.002 0.000 0.927 223 P CB 0.591 32.292 31.700 0.002 0.000 1.444 224 E N 1.309 121.510 120.200 0.002 0.000 2.264 224 E HA 0.429 4.779 4.350 -0.000 0.000 0.260 224 E C -2.596 174.006 176.600 0.003 0.000 0.961 224 E CA -2.520 53.881 56.400 0.003 0.000 0.834 224 E CB 0.841 30.543 29.700 0.003 0.000 1.230 224 E HN 0.091 nan 8.360 nan 0.000 0.412 225 P HA 0.050 nan 4.420 nan 0.000 0.274 225 P C 0.147 177.450 177.300 0.004 0.000 1.231 225 P CA -0.435 62.667 63.100 0.004 0.000 0.790 225 P CB 0.605 32.307 31.700 0.004 0.000 0.951 226 C N 4.959 124.261 119.300 0.004 0.000 2.633 226 C HA 0.106 4.566 4.460 -0.000 0.000 0.415 226 C C -0.954 174.038 174.990 0.005 0.000 1.393 226 C CA -1.065 57.956 59.018 0.004 0.000 1.700 226 C CB -1.054 26.688 27.740 0.004 0.000 2.541 226 C HN 0.456 nan 8.230 nan 0.000 0.603 227 P HA -0.065 nan 4.420 nan 0.000 0.219 227 P C 1.417 178.721 177.300 0.006 0.000 1.150 227 P CA 1.280 64.383 63.100 0.005 0.000 0.814 227 P CB 0.001 31.704 31.700 0.005 0.000 0.787 228 K N 0.077 120.480 120.400 0.006 0.000 2.062 228 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 228 K C 1.484 178.089 176.600 0.008 0.000 1.051 228 K CA 1.784 58.075 56.287 0.006 0.000 0.941 228 K CB -0.303 32.200 32.500 0.006 0.000 0.719 228 K HN 0.247 nan 8.250 nan 0.000 0.440 229 C N -0.539 118.766 119.300 0.007 0.000 3.038 229 C HA 0.431 4.890 4.460 -0.000 0.000 0.279 229 C C 1.100 176.096 174.990 0.009 0.000 1.276 229 C CA -0.795 58.228 59.018 0.008 0.000 1.697 229 C CB -0.931 26.813 27.740 0.008 0.000 2.032 229 C HN 0.616 nan 8.230 nan 0.000 0.636 230 L N 1.014 122.242 121.223 0.008 0.000 3.843 230 L HA -0.219 4.121 4.340 -0.000 0.000 0.411 230 L C 1.314 178.189 176.870 0.007 0.000 1.205 230 L CA 0.888 55.732 54.840 0.008 0.000 0.945 230 L CB -1.382 40.683 42.059 0.009 0.000 1.929 230 L HN 0.967 nan 8.230 nan 0.000 0.934 231 G N -1.059 107.745 108.800 0.006 0.000 2.176 231 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 231 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 231 G C 0.768 175.672 174.900 0.006 0.000 0.979 231 G CA 0.504 45.608 45.100 0.006 0.000 0.641 231 G HN 0.507 nan 8.290 nan 0.000 0.530 232 K N -0.035 120.370 120.400 0.007 0.000 2.155 232 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 232 K C 2.147 178.752 176.600 0.007 0.000 1.052 232 K CA 1.011 57.303 56.287 0.008 0.000 0.948 232 K CB -0.187 32.318 32.500 0.009 0.000 0.728 232 K HN 1.363 nan 8.250 nan 0.000 0.448 233 G N 0.886 109.690 108.800 0.007 0.000 2.179 233 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 233 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 233 G C 0.097 175.001 174.900 0.006 0.000 0.977 233 G CA 0.333 45.437 45.100 0.006 0.000 0.641 233 G HN 0.298 nan 8.290 nan 0.000 0.533 234 V N -1.433 118.485 119.914 0.007 0.000 3.078 234 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 234 V C 0.088 176.188 176.094 0.009 0.000 1.138 234 V CA -1.020 61.285 62.300 0.008 0.000 1.007 234 V CB 2.162 33.991 31.823 0.009 0.000 1.045 234 V HN 1.128 nan 8.190 nan 0.000 0.432 235 I N 0.050 120.625 120.570 0.009 0.000 2.846 235 I HA 0.690 4.860 4.170 -0.000 0.000 0.307 235 I C -0.644 175.480 176.117 0.012 0.000 1.053 235 I CA -1.141 60.165 61.300 0.010 0.000 1.050 235 I CB 2.096 40.101 38.000 0.008 0.000 1.239 235 I HN 0.619 nan 8.210 nan 0.000 0.439 236 L N 2.962 124.193 121.223 0.014 0.000 2.417 236 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 236 L C 0.957 177.835 176.870 0.012 0.000 1.158 236 L CA -0.289 54.561 54.840 0.016 0.000 0.819 236 L CB 1.281 43.353 42.059 0.023 0.000 1.112 236 L HN 0.853 nan 8.230 nan 0.000 0.458 237 T N -1.044 113.517 114.554 0.012 0.000 2.810 237 T HA 0.395 4.745 4.350 -0.000 0.000 0.277 237 T C 1.081 175.785 174.700 0.008 0.000 0.973 237 T CA -0.148 61.956 62.100 0.008 0.000 0.949 237 T CB 1.352 70.224 68.868 0.006 0.000 1.075 237 T HN 0.608 nan 8.240 nan 0.000 0.537 238 A N -0.119 122.702 122.820 0.003 0.000 1.930 238 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 238 A C 2.377 179.963 177.584 0.004 0.000 1.175 238 A CA 1.781 53.818 52.037 -0.000 0.000 0.627 238 A CB -1.196 17.800 19.000 -0.006 0.000 0.815 238 A HN 0.844 nan 8.150 nan 0.000 0.443 239 Q N 0.070 119.873 119.800 0.004 0.000 2.079 239 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 239 Q C 1.916 177.927 176.000 0.018 0.000 0.974 239 Q CA 2.123 57.929 55.803 0.005 0.000 0.840 239 Q CB -0.996 27.743 28.738 0.001 0.000 0.898 239 Q HN 0.461 nan 8.270 nan 0.000 0.430 240 G N -0.549 108.264 108.800 0.021 0.000 2.418 240 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 240 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 240 G C 1.577 176.505 174.900 0.047 0.000 1.158 240 G CA 0.956 46.075 45.100 0.031 0.000 0.771 240 G HN 0.454 nan 8.290 nan 0.000 0.545 241 S N -0.138 115.587 115.700 0.041 0.000 2.383 241 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 241 S C 2.510 177.161 174.600 0.085 0.000 1.026 241 S CA 2.147 60.381 58.200 0.056 0.000 0.981 241 S CB -0.565 62.652 63.200 0.027 0.000 0.818 241 S HN 0.360 nan 8.310 nan 0.000 0.472 242 T N 2.854 117.444 114.554 0.060 0.000 2.708 242 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 242 T C 1.725 176.512 174.700 0.145 0.000 1.037 242 T CA 1.591 63.737 62.100 0.077 0.000 1.146 242 T CB -0.401 68.483 68.868 0.026 0.000 0.865 242 T HN 0.333 nan 8.240 nan 0.000 0.435 243 L N 0.159 121.449 121.223 0.112 0.000 2.056 243 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 243 L C 2.457 179.450 176.870 0.205 0.000 1.078 243 L CA 0.644 55.574 54.840 0.149 0.000 0.749 243 L CB -0.558 41.554 42.059 0.087 0.000 0.901 243 L HN 0.200 nan 8.230 nan 0.000 0.433 244 L N -0.579 120.733 121.223 0.148 0.000 2.017 244 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 244 L C 2.702 179.651 176.870 0.133 0.000 1.073 244 L CA 1.866 56.777 54.840 0.119 0.000 0.745 244 L CB -0.943 41.169 42.059 0.087 0.000 0.894 244 L HN 0.285 nan 8.230 nan 0.000 0.432 245 H N -1.329 117.789 119.070 0.080 0.000 2.352 245 H HA -0.271 4.285 4.556 -0.000 0.000 0.299 245 H C 2.157 177.541 175.328 0.093 0.000 1.097 245 H CA 2.387 58.474 56.048 0.065 0.000 1.311 245 H CB -0.280 29.522 29.762 0.067 0.000 1.377 245 H HN 0.467 nan 8.280 nan 0.000 0.504 246 F N 1.396 121.411 119.950 0.108 0.000 2.075 246 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 246 F C 2.397 178.248 175.800 0.086 0.000 1.113 246 F CA 1.238 59.306 58.000 0.113 0.000 1.218 246 F CB -0.534 38.539 39.000 0.122 0.000 0.984 246 F HN 0.044 nan 8.300 nan 0.000 0.472 247 I N 1.008 121.551 120.570 -0.045 0.000 2.099 247 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 247 I C 2.300 178.282 176.117 -0.225 0.000 1.066 247 I CA 1.708 62.907 61.300 -0.169 0.000 1.324 247 I CB -1.517 36.488 38.000 0.008 0.000 1.037 247 I HN 0.224 nan 8.210 nan 0.000 0.401 248 K N 0.573 120.866 120.400 -0.178 0.000 2.152 248 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 248 K C 2.115 178.475 176.600 -0.400 0.000 1.048 248 K CA 1.365 57.523 56.287 -0.215 0.000 0.933 248 K CB -0.170 32.239 32.500 -0.151 0.000 0.721 248 K HN 0.261 nan 8.250 nan 0.000 0.447 249 K N 0.505 120.605 120.400 -0.500 0.000 2.026 249 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 249 K C 1.642 177.680 176.600 -0.936 0.000 1.048 249 K CA 1.406 57.268 56.287 -0.708 0.000 0.929 249 K CB 0.038 32.133 32.500 -0.674 0.000 0.713 249 K HN 0.329 nan 8.250 nan 0.000 0.439 250 H N -0.898 117.803 119.070 -0.616 0.000 2.553 250 H HA 0.122 4.678 4.556 -0.000 0.000 0.265 250 H C 1.593 176.704 175.328 -0.361 0.000 0.964 250 H CA 0.706 56.459 56.048 -0.493 0.000 1.156 250 H CB 0.592 30.043 29.762 -0.519 0.000 1.411 250 H HN 0.251 nan 8.280 nan 0.000 0.558 251 I N -1.221 119.181 120.570 -0.280 0.000 3.883 251 I HA -0.076 4.094 4.170 -0.000 0.000 0.305 251 I C 1.043 177.145 176.117 -0.026 0.000 1.247 251 I CA 0.157 61.390 61.300 -0.112 0.000 1.350 251 I CB 0.462 38.412 38.000 -0.084 0.000 1.194 251 I HN 0.195 nan 8.210 nan 0.000 0.441 252 H N 0.595 119.604 119.070 -0.102 0.000 5.008 252 H HA -0.234 4.322 4.556 -0.000 0.000 0.076 252 H C 0.592 175.882 175.328 -0.063 0.000 0.562 252 H CA 1.976 57.969 56.048 -0.091 0.000 1.089 252 H CB -1.134 28.580 29.762 -0.080 0.000 0.500 252 H HN 0.579 nan 8.280 nan 0.000 0.725 253 E N 0.000 120.242 120.200 0.070 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 253 E CA 0.000 56.418 56.400 0.031 0.000 0.000 253 E CB 0.000 29.717 29.700 0.028 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000