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 2pvx_1_C DATA FIRST_RESID 201 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 4.506 4.480 0.044 0.000 0.227 201 M C 0.000 176.326 176.300 0.043 0.000 1.140 201 M CA 0.000 55.323 55.300 0.039 0.000 0.988 201 M CB 0.000 32.629 32.600 0.049 0.000 1.302 202 K N 0.259 120.720 120.400 0.101 0.000 2.132 202 K HA 0.355 4.679 4.320 0.008 0.000 0.241 202 K C -1.473 175.207 176.600 0.133 0.000 1.000 202 K CA -1.983 54.353 56.287 0.082 0.000 0.911 202 K CB 1.799 34.361 32.500 0.102 0.000 1.093 202 K HN 0.179 8.857 8.250 0.147 -0.340 0.460 203 K N -1.294 119.123 120.400 0.028 0.000 2.375 203 K HA 0.859 5.490 4.320 0.219 -0.180 0.249 203 K C -1.033 175.566 176.600 -0.001 0.000 0.942 203 K CA -1.380 54.965 56.287 0.096 0.000 0.806 203 K CB 4.016 36.516 32.500 -0.001 0.000 1.227 203 K HN 0.233 8.432 8.250 -0.085 0.000 0.430 204 W N 0.617 121.961 121.300 0.073 0.000 2.883 204 W HA 0.393 5.209 4.660 0.003 -0.154 0.335 204 W C -1.747 174.912 176.519 0.234 0.000 1.083 204 W CA -0.837 56.560 57.345 0.088 0.000 1.233 204 W CB 3.195 32.616 29.460 -0.065 0.000 1.412 204 W HN 0.734 9.207 8.180 0.488 0.000 0.490 205 V N 1.942 122.045 119.914 0.315 0.000 2.483 205 V HA 0.629 5.030 4.120 0.193 -0.165 0.295 205 V C -1.743 174.299 176.094 -0.087 0.000 1.035 205 V CA -3.083 59.308 62.300 0.150 0.000 0.896 205 V CB 3.482 35.319 31.823 0.024 0.000 0.986 205 V HN 0.781 9.103 8.190 0.219 0.000 0.447 206 C N 9.530 128.612 119.300 -0.364 0.000 2.624 206 C HA 0.035 3.519 4.460 -1.627 0.000 0.397 206 C C 1.604 176.396 174.990 -0.330 0.000 1.331 206 C CA -0.386 58.116 59.018 -0.861 0.000 1.716 206 C CB -0.878 26.537 27.740 -0.543 0.000 2.452 206 C HN 0.685 8.869 8.230 -0.077 0.000 0.586 207 T N 8.402 122.791 114.554 -0.275 0.000 3.163 207 T HA -0.172 4.123 4.350 -0.093 0.000 0.260 207 T C 0.409 175.060 174.700 -0.081 0.000 1.156 207 T CA 2.482 64.512 62.100 -0.116 0.000 1.072 207 T CB -0.599 68.232 68.868 -0.062 0.000 0.937 207 T HN 0.584 8.615 8.240 -0.348 0.000 0.528 208 V N 1.693 121.547 119.914 -0.100 0.000 2.436 208 V HA -0.044 4.055 4.120 -0.035 0.000 0.240 208 V C 0.788 176.863 176.094 -0.031 0.000 1.040 208 V CA 2.279 64.549 62.300 -0.050 0.000 1.052 208 V CB 1.170 32.969 31.823 -0.040 0.000 0.707 208 V HN -0.251 7.771 8.190 -0.159 0.073 0.469 209 C N -4.164 115.120 119.300 -0.028 0.000 3.392 209 C HA 0.486 4.952 4.460 0.011 0.000 0.301 209 C C 0.992 176.007 174.990 0.041 0.000 1.354 209 C CA -1.101 57.925 59.018 0.015 0.000 1.732 209 C CB 2.623 30.384 27.740 0.036 0.000 2.269 209 C HN -0.169 8.028 8.230 -0.055 0.000 0.673 210 G N 2.071 110.885 108.800 0.024 0.000 2.176 210 G HA2 -0.406 3.624 3.960 0.007 0.000 0.253 210 G HA3 -0.406 3.577 3.960 0.038 0.000 0.253 210 G C -0.936 174.027 174.900 0.105 0.000 0.979 210 G CA -0.039 45.085 45.100 0.039 0.000 0.641 210 G HN -0.234 8.045 8.290 -0.019 0.000 0.530 211 Y N 1.624 121.962 120.300 0.062 0.000 2.811 211 Y HA -0.297 4.338 4.550 0.143 0.000 0.334 211 Y C -1.122 174.931 175.900 0.255 0.000 1.247 211 Y CA 0.591 58.790 58.100 0.165 0.000 1.526 211 Y CB 0.899 39.502 38.460 0.239 0.000 1.284 211 Y HN -0.825 7.547 8.280 0.261 0.065 0.586 212 I N 7.564 127.815 120.570 -0.532 0.000 2.312 212 I HA 0.206 4.562 4.170 -0.006 -0.190 0.290 212 I C -0.557 175.246 176.117 -0.523 0.000 1.008 212 I CA -1.953 59.163 61.300 -0.306 0.000 1.226 212 I CB -0.438 37.458 38.000 -0.173 0.000 1.371 212 I HN 0.071 7.900 8.210 -0.634 0.000 0.468 213 Y N 9.623 129.938 120.300 0.026 0.000 2.404 213 Y HA -0.090 4.577 4.550 0.195 0.000 0.344 213 Y C -2.436 173.560 175.900 0.160 0.000 0.995 213 Y CA -0.817 57.410 58.100 0.210 0.000 1.201 213 Y CB 1.551 40.214 38.460 0.339 0.000 1.151 213 Y HN 0.416 8.999 8.280 0.505 0.000 0.517 214 D N 9.005 129.056 120.400 -0.582 0.000 2.349 214 D HA 0.239 4.756 4.640 -0.206 0.000 0.232 214 D C -0.015 175.884 176.300 -0.668 0.000 1.071 214 D CA -2.149 51.606 54.000 -0.408 0.000 0.832 214 D CB 1.549 42.215 40.800 -0.224 0.000 1.086 214 D HN 0.358 8.378 8.370 -0.583 0.000 0.504 215 E N 6.510 126.496 120.200 -0.357 0.000 2.160 215 E HA -0.407 3.912 4.350 -0.222 -0.103 0.195 215 E C 1.695 178.222 176.600 -0.123 0.000 0.991 215 E CA 2.969 59.271 56.400 -0.163 0.000 0.810 215 E CB 0.154 29.924 29.700 0.116 0.000 0.742 215 E HN 0.052 8.333 8.360 -0.132 0.000 0.466 216 D N -1.937 118.402 120.400 -0.101 0.000 2.144 216 D HA -0.221 4.399 4.640 -0.033 0.000 0.199 216 D C 1.242 177.501 176.300 -0.068 0.000 0.984 216 D CA 2.931 56.895 54.000 -0.059 0.000 0.834 216 D CB -0.368 40.405 40.800 -0.045 0.000 0.955 216 D HN -0.449 8.075 8.370 -0.102 -0.215 0.465 217 A N -3.339 119.410 122.820 -0.118 0.000 1.975 217 A HA -0.001 4.299 4.320 -0.034 0.000 0.215 217 A C 0.700 178.259 177.584 -0.041 0.000 1.170 217 A CA 0.350 52.344 52.037 -0.071 0.000 0.656 217 A CB 0.634 19.591 19.000 -0.071 0.000 0.821 217 A HN -0.519 7.404 8.150 -0.176 0.120 0.449 218 G N 0.364 109.108 108.800 -0.093 0.000 2.582 218 G HA2 -0.379 3.690 3.960 0.181 0.000 0.288 218 G HA3 -0.379 3.788 3.960 0.094 -0.151 0.288 218 G C -1.551 173.475 174.900 0.209 0.000 1.247 218 G CA 0.297 45.449 45.100 0.086 0.000 0.972 218 G HN -0.492 7.668 8.290 -0.217 0.000 0.557 219 D N 0.381 120.919 120.400 0.231 0.000 2.752 219 D HA 0.484 5.252 4.640 0.213 0.000 0.242 219 D C -1.671 174.726 176.300 0.162 0.000 1.295 219 D CA -1.598 52.550 54.000 0.247 0.000 0.846 219 D CB 0.458 41.490 40.800 0.387 0.000 1.454 219 D HN -0.339 8.036 8.370 0.189 0.108 0.535 220 P HA -0.093 4.492 4.420 0.071 -0.122 0.218 220 P C 0.763 178.102 177.300 0.064 0.000 1.149 220 P CA 1.464 64.609 63.100 0.075 0.000 0.817 220 P CB 0.464 32.198 31.700 0.056 0.000 0.785 221 D N -2.557 117.882 120.400 0.066 0.000 2.371 221 D HA -0.186 4.477 4.640 0.039 0.000 0.221 221 D C 0.052 176.379 176.300 0.046 0.000 0.986 221 D CA 1.421 55.449 54.000 0.047 0.000 0.899 221 D CB -0.165 40.661 40.800 0.042 0.000 0.902 221 D HN 0.111 8.527 8.370 0.076 0.000 0.530 222 N N -1.450 117.290 118.700 0.067 0.000 2.282 222 N HA -0.013 4.750 4.740 0.038 0.000 0.240 222 N C -0.159 175.398 175.510 0.078 0.000 1.182 222 N CA -0.209 52.879 53.050 0.063 0.000 0.874 222 N CB 1.032 39.562 38.487 0.072 0.000 1.126 222 N HN -0.649 7.713 8.380 0.087 0.070 0.516 223 G N -0.153 108.687 108.800 0.065 0.000 2.157 223 G HA2 -0.405 3.577 3.960 0.038 0.000 0.248 223 G HA3 -0.405 3.582 3.960 0.044 0.000 0.248 223 G C -0.782 174.151 174.900 0.054 0.000 0.979 223 G CA 0.363 45.493 45.100 0.050 0.000 0.650 223 G HN -0.387 7.768 8.290 0.061 0.172 0.529 224 I N 1.941 122.560 120.570 0.081 0.000 2.330 224 I HA 0.218 4.402 4.170 0.024 0.000 0.286 224 I C -0.638 175.516 176.117 0.062 0.000 1.025 224 I CA -2.960 58.378 61.300 0.064 0.000 1.197 224 I CB -1.391 36.670 38.000 0.102 0.000 1.358 224 I HN -0.445 7.779 8.210 0.103 0.048 0.467 225 S N 8.815 124.532 115.700 0.030 0.000 2.568 225 S HA 0.103 4.592 4.470 0.031 0.000 0.282 225 S C -1.971 172.648 174.600 0.031 0.000 1.338 225 S CA -0.736 57.480 58.200 0.027 0.000 1.045 225 S CB -0.527 62.680 63.200 0.011 0.000 0.873 225 S HN 0.439 8.757 8.310 0.015 0.000 0.516 226 P HA -0.295 4.233 4.420 0.010 -0.102 0.266 226 P C 0.167 177.472 177.300 0.009 0.000 1.193 226 P CA 1.044 64.152 63.100 0.013 0.000 0.770 226 P CB 0.220 31.925 31.700 0.008 0.000 0.836 227 G N 2.202 111.004 108.800 0.003 0.000 2.136 227 G HA2 -0.421 3.589 3.960 0.008 0.000 0.242 227 G HA3 -0.421 3.544 3.960 0.008 0.000 0.242 227 G C -0.521 174.391 174.900 0.020 0.000 0.989 227 G CA 0.044 45.150 45.100 0.010 0.000 0.682 227 G HN 0.208 8.493 8.290 -0.009 0.000 0.522 228 T N 4.115 118.688 114.554 0.032 0.000 2.723 228 T HA 0.011 4.354 4.350 -0.013 0.000 0.297 228 T C -0.200 174.530 174.700 0.049 0.000 0.925 228 T CA 0.715 62.822 62.100 0.012 0.000 1.030 228 T CB 0.000 68.852 68.868 -0.027 0.000 0.905 228 T HN -0.645 7.572 8.240 0.040 0.047 0.502 229 K N 7.852 128.261 120.400 0.015 0.000 2.436 229 K HA -0.163 4.367 4.320 0.145 -0.123 0.275 229 K C 1.206 177.749 176.600 -0.096 0.000 0.999 229 K CA 0.619 56.938 56.287 0.052 0.000 0.980 229 K CB 0.232 32.763 32.500 0.052 0.000 0.919 229 K HN 0.501 8.750 8.250 -0.002 0.000 0.484 230 F N 5.758 125.522 119.950 -0.309 0.000 2.120 230 F HA -0.408 3.523 4.527 -0.993 0.000 0.300 230 F C 1.587 176.991 175.800 -0.660 0.000 1.095 230 F CA 4.381 61.875 58.000 -0.843 0.000 1.249 230 F CB 0.473 38.413 39.000 -1.767 0.000 0.995 230 F HN 0.189 8.885 8.300 0.146 -0.309 0.480 231 E N -3.310 116.732 120.200 -0.264 0.000 2.204 231 E HA -0.323 3.866 4.350 -0.269 0.000 0.195 231 E C 0.522 176.951 176.600 -0.285 0.000 0.990 231 E CA 2.805 59.069 56.400 -0.226 0.000 0.821 231 E CB -0.746 28.940 29.700 -0.023 0.000 0.750 231 E HN 0.476 8.780 8.360 -0.080 0.008 0.477 232 E N -3.141 116.893 120.200 -0.277 0.000 2.489 232 E HA -0.119 4.115 4.350 -0.193 0.000 0.193 232 E C 0.124 176.524 176.600 -0.334 0.000 1.057 232 E CA -0.137 56.121 56.400 -0.236 0.000 0.866 232 E CB 0.239 29.851 29.700 -0.146 0.000 0.916 232 E HN -0.615 7.445 8.360 -0.256 0.147 0.500 233 L N 1.028 121.910 121.223 -0.568 0.000 2.483 233 L HA -0.040 3.968 4.340 -0.554 0.000 0.276 233 L C -1.602 175.022 176.870 -0.409 0.000 1.213 233 L CA -0.943 53.502 54.840 -0.659 0.000 0.843 233 L CB -0.634 40.666 42.059 -1.265 0.000 1.107 233 L HN -0.823 6.832 8.230 -0.690 0.162 0.487 234 P HA -0.052 4.295 4.420 -0.121 0.000 0.266 234 P C -0.197 177.034 177.300 -0.115 0.000 1.193 234 P CA 0.182 63.208 63.100 -0.124 0.000 0.770 234 P CB 0.520 32.199 31.700 -0.034 0.000 0.836 235 D N 0.513 120.856 120.400 -0.094 0.000 2.190 235 D HA -0.333 4.242 4.640 -0.107 0.000 0.200 235 D C 0.373 176.652 176.300 -0.035 0.000 0.992 235 D CA 2.785 56.739 54.000 -0.076 0.000 0.854 235 D CB -0.228 40.541 40.800 -0.052 0.000 0.936 235 D HN 0.396 8.714 8.370 -0.085 0.000 0.462 236 D N -5.487 114.904 120.400 -0.014 0.000 2.342 236 D HA -0.024 4.613 4.640 -0.006 0.000 0.221 236 D C -0.605 175.703 176.300 0.014 0.000 1.101 236 D CA -1.370 52.627 54.000 -0.005 0.000 0.837 236 D CB -1.234 39.555 40.800 -0.018 0.000 0.938 236 D HN -0.147 8.177 8.370 -0.020 0.034 0.508 237 W N 2.390 123.579 121.300 -0.185 0.000 2.193 237 W HA -0.091 4.467 4.660 -0.171 0.000 0.338 237 W C -1.521 174.892 176.519 -0.176 0.000 1.310 237 W CA 2.376 59.593 57.345 -0.214 0.000 1.243 237 W CB 0.572 29.824 29.460 -0.346 0.000 1.165 237 W HN -0.436 7.643 8.180 0.125 0.175 0.566 238 V N 1.084 120.437 119.914 -0.936 0.000 3.040 238 V HA 0.380 4.361 4.120 -0.445 -0.127 0.312 238 V C -1.537 173.748 176.094 -1.349 0.000 1.115 238 V CA -3.466 58.353 62.300 -0.802 0.000 0.998 238 V CB 2.673 34.252 31.823 -0.406 0.000 1.042 238 V HN -0.252 7.206 8.190 -1.220 0.000 0.433 239 C N 3.907 122.849 119.300 -0.597 0.000 2.590 239 C HA 0.037 4.334 4.460 -0.272 0.000 0.411 239 C C 0.692 175.418 174.990 -0.440 0.000 1.420 239 C CA -1.129 57.718 59.018 -0.285 0.000 1.643 239 C CB -0.066 27.782 27.740 0.180 0.000 2.528 239 C HN 0.352 8.442 8.230 -0.233 0.000 0.606 240 P HA -0.117 4.081 4.420 -0.368 0.000 0.222 240 P C -0.768 176.347 177.300 -0.309 0.000 1.147 240 P CA 1.885 64.729 63.100 -0.428 0.000 0.790 240 P CB 0.014 31.438 31.700 -0.460 0.000 0.780 241 L N -4.086 116.964 121.223 -0.288 0.000 2.286 241 L HA 0.104 4.371 4.340 -0.121 0.000 0.203 241 L C 1.060 177.881 176.870 -0.082 0.000 1.068 241 L CA 1.248 56.007 54.840 -0.134 0.000 0.811 241 L CB 0.463 42.491 42.059 -0.051 0.000 0.989 241 L HN -0.201 7.783 8.230 -0.341 0.041 0.467 242 C N -5.326 113.933 119.300 -0.068 0.000 3.228 242 C HA 0.451 4.886 4.460 -0.041 0.000 0.290 242 C C 1.132 176.088 174.990 -0.056 0.000 1.301 242 C CA -1.027 57.965 59.018 -0.044 0.000 1.703 242 C CB 2.537 30.267 27.740 -0.017 0.000 2.141 242 C HN -0.188 7.999 8.230 -0.072 0.000 0.656 243 G N 1.737 110.481 108.800 -0.093 0.000 2.179 243 G HA2 -0.379 3.560 3.960 -0.167 0.000 0.260 243 G HA3 -0.379 3.526 3.960 -0.093 0.000 0.260 243 G C -0.611 174.248 174.900 -0.067 0.000 0.977 243 G CA 0.500 45.534 45.100 -0.110 0.000 0.641 243 G HN -0.218 8.002 8.290 -0.117 0.000 0.533 244 V N 1.740 121.650 119.914 -0.005 0.000 3.185 244 V HA 0.089 4.229 4.120 0.032 0.000 0.305 244 V C -0.244 175.922 176.094 0.120 0.000 1.090 244 V CA -0.327 62.007 62.300 0.056 0.000 1.107 244 V CB 1.445 33.312 31.823 0.073 0.000 1.061 244 V HN -1.011 7.120 8.190 0.000 0.059 0.480 245 G N 0.145 109.032 108.800 0.146 0.000 2.547 245 G HA2 0.297 4.335 3.960 0.130 0.000 0.291 245 G HA3 0.297 4.339 3.960 0.136 0.000 0.291 245 G C 0.315 175.447 174.900 0.385 0.000 1.211 245 G CA -0.993 44.218 45.100 0.185 0.000 0.950 245 G HN 0.109 8.472 8.290 0.120 0.000 0.504 246 K N 0.496 121.090 120.400 0.324 0.000 2.160 246 K HA -0.375 4.289 4.320 0.574 0.000 0.206 246 K C 1.961 178.876 176.600 0.524 0.000 1.047 246 K CA 3.929 60.467 56.287 0.419 0.000 0.930 246 K CB -0.208 32.304 32.500 0.020 0.000 0.720 246 K HN 0.311 8.687 8.250 0.210 0.000 0.450 247 D N -3.556 117.042 120.400 0.329 0.000 2.309 247 D HA -0.188 4.614 4.640 0.270 0.000 0.212 247 D C 1.266 177.736 176.300 0.283 0.000 0.968 247 D CA 2.179 56.339 54.000 0.267 0.000 0.882 247 D CB -1.044 39.856 40.800 0.167 0.000 0.918 247 D HN 0.158 8.648 8.370 0.260 0.036 0.503 248 Q N -2.478 117.524 119.800 0.337 0.000 2.280 248 Q HA 0.058 4.488 4.340 0.149 0.000 0.201 248 Q C -1.238 174.852 176.000 0.150 0.000 0.890 248 Q CA -0.198 55.728 55.803 0.205 0.000 0.947 248 Q CB 0.434 29.240 28.738 0.114 0.000 1.081 248 Q HN -0.596 7.865 8.270 0.414 0.057 0.502 249 F N -0.521 119.566 119.950 0.229 0.000 2.397 249 F HA 0.529 5.378 4.527 0.207 -0.198 0.331 249 F C 0.385 176.299 175.800 0.189 0.000 1.090 249 F CA -0.380 57.743 58.000 0.204 0.000 1.065 249 F CB 2.225 41.304 39.000 0.132 0.000 1.184 249 F HN -0.656 7.981 8.300 0.675 0.068 0.499 250 E N 1.788 122.149 120.200 0.269 0.000 2.222 250 E HA 0.364 4.782 4.350 0.113 0.000 0.267 250 E C -1.567 174.938 176.600 -0.158 0.000 0.884 250 E CA -2.232 54.218 56.400 0.083 0.000 0.764 250 E CB 3.391 33.089 29.700 -0.003 0.000 1.169 250 E HN 0.251 8.742 8.360 0.217 0.000 0.413 251 K N 4.293 124.276 120.400 -0.696 0.000 2.350 251 K HA -0.139 3.279 4.320 -1.701 -0.118 0.279 251 K C -0.082 176.162 176.600 -0.594 0.000 1.027 251 K CA 0.335 55.864 56.287 -1.264 0.000 0.969 251 K CB 0.379 31.913 32.500 -1.609 0.000 0.954 251 K HN 0.296 8.189 8.250 -0.595 0.000 0.474 252 L N 7.090 128.025 121.223 -0.480 0.000 2.439 252 L HA -0.071 4.144 4.340 -0.208 0.000 0.269 252 L C 0.192 176.917 176.870 -0.241 0.000 1.179 252 L CA 0.729 55.411 54.840 -0.262 0.000 0.828 252 L CB 0.412 42.365 42.059 -0.176 0.000 1.106 252 L HN 0.245 8.136 8.230 -0.566 0.000 0.467 253 E N 1.201 121.303 120.200 -0.163 0.000 2.437 253 E HA -0.129 4.138 4.350 -0.139 0.000 0.263 253 E C -0.560 175.975 176.600 -0.109 0.000 1.030 253 E CA -0.055 56.269 56.400 -0.128 0.000 0.934 253 E CB 0.357 30.002 29.700 -0.091 0.000 0.943 253 E HN -0.082 8.192 8.360 -0.143 0.000 0.444 254 D N 0.000 120.344 120.400 -0.094 0.000 6.856 254 D HA 0.000 4.596 4.640 -0.074 0.000 0.175 254 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 254 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 254 D HN 0.000 8.313 8.370 -0.095 0.000 0.683