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 1c6v_1_X DATA FIRST_RESID 216 DATA SEQUENCE KNSKFKNFRV YYREGRDQLW KGPGELLWKG EGAVLLKVGT DIKVVPRRKA DATA SEQUENCE KIIKD 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 216 K HA 0.000 nan 4.320 nan 0.000 0.191 216 K C 0.000 176.549 176.600 -0.084 0.000 0.988 216 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 216 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 217 N N 1.756 120.417 118.700 -0.066 0.000 2.837 217 N HA -0.221 4.519 4.740 0.000 0.000 0.293 217 N C -1.401 174.061 175.510 -0.081 0.000 1.035 217 N CA 1.349 54.362 53.050 -0.062 0.000 0.831 217 N CB -0.415 38.046 38.487 -0.043 0.000 0.957 217 N HN 0.167 nan 8.380 nan 0.000 0.594 218 S N 0.660 116.294 115.700 -0.110 0.000 2.944 218 S HA 0.003 4.473 4.470 0.000 0.000 0.151 218 S C -0.959 173.515 174.600 -0.209 0.000 0.679 218 S CA -0.746 57.376 58.200 -0.130 0.000 0.788 218 S CB 0.240 63.356 63.200 -0.140 0.000 1.439 218 S HN 0.344 nan 8.310 nan 0.000 0.533 219 K N 2.224 122.549 120.400 -0.124 0.000 2.350 219 K HA 0.304 4.624 4.320 0.000 0.000 0.279 219 K C 0.809 177.386 176.600 -0.039 0.000 1.027 219 K CA -0.310 55.920 56.287 -0.095 0.000 0.969 219 K CB 0.305 32.838 32.500 0.054 0.000 0.954 219 K HN 0.362 nan 8.250 nan 0.000 0.474 220 F N 1.903 121.910 119.950 0.096 0.000 2.041 220 F HA -0.357 4.170 4.527 -0.000 0.000 0.296 220 F C 1.180 177.024 175.800 0.075 0.000 1.147 220 F CA 1.595 59.645 58.000 0.082 0.000 1.214 220 F CB -0.434 38.634 39.000 0.113 0.000 0.947 220 F HN 0.655 nan 8.300 nan 0.000 0.511 221 K N -1.454 119.182 120.400 0.393 0.000 3.391 221 K HA -0.200 4.120 4.320 0.000 0.000 0.307 221 K C -0.136 176.552 176.600 0.147 0.000 1.304 221 K CA 0.595 57.045 56.287 0.271 0.000 0.904 221 K CB -1.636 30.960 32.500 0.160 0.000 1.293 221 K HN 0.247 nan 8.250 nan 0.000 0.470 222 N N 0.413 119.105 118.700 -0.013 0.000 2.322 222 N HA 0.097 4.837 4.740 0.000 0.000 0.216 222 N C -0.708 174.612 175.510 -0.316 0.000 1.144 222 N CA 0.508 53.455 53.050 -0.172 0.000 0.830 222 N CB 0.121 38.464 38.487 -0.240 0.000 1.034 222 N HN 0.095 nan 8.380 nan 0.000 0.484 223 F N 0.709 120.699 119.950 0.066 0.000 2.421 223 F HA 0.434 4.961 4.527 0.001 0.000 0.337 223 F C 0.812 176.654 175.800 0.070 0.000 1.105 223 F CA -0.783 57.252 58.000 0.060 0.000 1.049 223 F CB 1.171 40.208 39.000 0.061 0.000 1.139 223 F HN -0.357 nan 8.300 nan 0.000 0.479 224 R N 2.288 122.945 120.500 0.263 0.000 2.393 224 R HA 0.532 4.872 4.340 0.000 0.000 0.315 224 R C -1.371 175.067 176.300 0.230 0.000 0.952 224 R CA -0.736 55.494 56.100 0.217 0.000 0.842 224 R CB 1.886 32.304 30.300 0.196 0.000 1.163 224 R HN 0.504 nan 8.270 nan 0.000 0.450 225 V N 5.723 125.750 119.914 0.187 0.000 2.349 225 V HA 0.419 4.539 4.120 0.000 0.000 0.284 225 V C -1.379 174.819 176.094 0.173 0.000 1.014 225 V CA -0.823 61.536 62.300 0.099 0.000 0.826 225 V CB 0.786 32.638 31.823 0.048 0.000 1.009 225 V HN 0.629 nan 8.190 nan 0.000 0.431 226 Y N 5.768 126.161 120.300 0.154 0.000 2.367 226 Y HA 0.559 5.110 4.550 0.001 0.000 0.342 226 Y C 0.051 176.109 175.900 0.264 0.000 0.979 226 Y CA -2.034 56.203 58.100 0.228 0.000 1.161 226 Y CB -0.043 38.520 38.460 0.171 0.000 1.155 226 Y HN 0.744 nan 8.280 nan 0.000 0.503 227 Y N 2.300 122.655 120.300 0.092 0.000 2.601 227 Y HA 0.384 4.934 4.550 0.001 0.000 0.350 227 Y C 0.069 176.006 175.900 0.061 0.000 1.230 227 Y CA -0.831 57.285 58.100 0.027 0.000 1.733 227 Y CB 0.229 38.695 38.460 0.009 0.000 1.497 227 Y HN 0.463 nan 8.280 nan 0.000 0.472 228 R N 4.465 125.001 120.500 0.060 0.000 2.308 228 R HA 0.027 4.367 4.340 0.000 0.000 0.325 228 R C 0.468 176.763 176.300 -0.009 0.000 1.161 228 R CA 0.029 56.141 56.100 0.021 0.000 1.022 228 R CB 0.881 31.221 30.300 0.067 0.000 1.091 228 R HN 0.901 nan 8.270 nan 0.000 0.497 229 E N 1.662 121.838 120.200 -0.040 0.000 2.013 229 E HA 0.010 4.360 4.350 0.000 0.000 0.196 229 E C 0.965 177.554 176.600 -0.019 0.000 0.964 229 E CA 1.323 57.708 56.400 -0.025 0.000 0.854 229 E CB 0.162 29.845 29.700 -0.029 0.000 0.816 229 E HN 0.640 nan 8.360 nan 0.000 0.489 230 G N -1.174 107.613 108.800 -0.023 0.000 4.616 230 G HA2 -0.026 3.934 3.960 0.000 0.000 0.214 230 G HA3 -0.026 3.934 3.960 0.000 0.000 0.214 230 G C 0.679 175.569 174.900 -0.016 0.000 0.653 230 G CA -0.131 44.960 45.100 -0.016 0.000 0.816 230 G HN 0.006 nan 8.290 nan 0.000 0.601 231 R N 0.488 120.976 120.500 -0.020 0.000 2.285 231 R HA 0.349 4.689 4.340 0.000 0.000 0.213 231 R C 0.343 176.634 176.300 -0.015 0.000 1.068 231 R CA 1.241 57.331 56.100 -0.017 0.000 1.004 231 R CB 0.062 30.351 30.300 -0.019 0.000 0.873 231 R HN 0.500 nan 8.270 nan 0.000 0.467 232 D N -3.468 116.922 120.400 -0.016 0.000 2.890 232 D HA -0.040 4.600 4.640 0.000 0.000 0.306 232 D C -1.209 175.083 176.300 -0.014 0.000 1.280 232 D CA -0.580 53.411 54.000 -0.015 0.000 0.742 232 D CB 0.244 41.037 40.800 -0.012 0.000 1.266 232 D HN -0.136 nan 8.370 nan 0.000 0.433 233 Q N 0.646 120.433 119.800 -0.022 0.000 2.242 233 Q HA 0.279 4.619 4.340 0.000 0.000 0.246 233 Q C -0.451 175.526 176.000 -0.037 0.000 0.883 233 Q CA -0.434 55.353 55.803 -0.028 0.000 0.984 233 Q CB 0.065 28.772 28.738 -0.051 0.000 1.096 233 Q HN 0.362 nan 8.270 nan 0.000 0.452 234 L N 1.983 123.211 121.223 0.010 0.000 2.312 234 L HA 0.222 4.562 4.340 0.000 0.000 0.287 234 L C -0.494 176.515 176.870 0.232 0.000 1.091 234 L CA -0.622 54.272 54.840 0.090 0.000 0.846 234 L CB -0.220 41.896 42.059 0.096 0.000 1.219 234 L HN 0.133 nan 8.230 nan 0.000 0.439 235 W N 3.413 124.686 121.300 -0.044 0.000 2.493 235 W HA 0.071 4.731 4.660 -0.000 0.000 0.337 235 W C -0.230 176.259 176.519 -0.050 0.000 1.234 235 W CA -0.738 56.577 57.345 -0.050 0.000 1.286 235 W CB -0.677 28.657 29.460 -0.209 0.000 1.188 235 W HN 0.619 nan 8.180 nan 0.000 0.564 236 K N 3.862 124.373 120.400 0.185 0.000 2.229 236 K HA 0.348 4.668 4.320 0.000 0.000 0.247 236 K C 0.886 177.611 176.600 0.209 0.000 1.117 236 K CA -0.332 55.960 56.287 0.008 0.000 1.036 236 K CB 0.060 32.249 32.500 -0.518 0.000 1.654 236 K HN 0.864 nan 8.250 nan 0.000 0.405 237 G N 4.702 113.520 108.800 0.030 0.000 2.632 237 G HA2 -0.188 3.772 3.960 0.000 0.000 0.333 237 G HA3 -0.188 3.772 3.960 0.000 0.000 0.333 237 G C -2.112 172.880 174.900 0.153 0.000 0.136 237 G CA -0.881 44.222 45.100 0.005 0.000 1.181 237 G HN 0.410 nan 8.290 nan 0.000 0.530 238 P HA -0.015 nan 4.420 nan 0.000 0.243 238 P C 1.180 178.566 177.300 0.144 0.000 1.107 238 P CA 1.433 64.684 63.100 0.251 0.000 0.848 238 P CB -0.110 31.710 31.700 0.200 0.000 0.771 239 G N 2.866 111.741 108.800 0.125 0.000 2.563 239 G HA2 0.202 4.162 3.960 0.000 0.000 0.283 239 G HA3 0.202 4.162 3.960 0.000 0.000 0.283 239 G C -0.713 174.223 174.900 0.061 0.000 1.309 239 G CA -0.471 44.651 45.100 0.036 0.000 1.022 239 G HN 0.425 nan 8.290 nan 0.000 0.501 240 E N -0.739 119.484 120.200 0.039 0.000 2.174 240 E HA 0.330 4.680 4.350 0.000 0.000 0.282 240 E C -0.779 175.866 176.600 0.076 0.000 0.992 240 E CA -0.752 55.692 56.400 0.073 0.000 0.803 240 E CB 1.200 30.934 29.700 0.058 0.000 1.090 240 E HN 0.236 nan 8.360 nan 0.000 0.396 241 L N 5.440 126.737 121.223 0.123 0.000 2.371 241 L HA 0.183 4.523 4.340 0.000 0.000 0.272 241 L C -0.384 176.557 176.870 0.118 0.000 1.124 241 L CA 0.197 55.106 54.840 0.115 0.000 0.816 241 L CB 0.909 43.033 42.059 0.108 0.000 1.129 241 L HN 0.700 nan 8.230 nan 0.000 0.448 242 L N 2.601 123.899 121.223 0.125 0.000 3.766 242 L HA 0.312 4.652 4.340 0.000 0.000 0.370 242 L C -0.625 176.343 176.870 0.164 0.000 1.320 242 L CA -0.569 54.339 54.840 0.113 0.000 1.098 242 L CB -1.244 40.862 42.059 0.079 0.000 1.405 242 L HN 0.595 nan 8.230 nan 0.000 0.608 243 W N 3.178 124.457 121.300 -0.035 0.000 2.364 243 W HA 0.272 4.932 4.660 -0.001 0.000 0.343 243 W C 0.221 176.722 176.519 -0.030 0.000 1.237 243 W CA 0.039 57.361 57.345 -0.038 0.000 1.319 243 W CB 0.509 29.935 29.460 -0.056 0.000 1.179 243 W HN 0.372 nan 8.180 nan 0.000 0.578 244 K N 5.271 125.909 120.400 0.395 0.000 2.896 244 K HA 0.447 4.767 4.320 0.000 0.000 0.228 244 K C -0.123 176.595 176.600 0.196 0.000 1.151 244 K CA 0.430 56.768 56.287 0.084 0.000 1.035 244 K CB -0.031 32.509 32.500 0.067 0.000 1.263 244 K HN 0.816 nan 8.250 nan 0.000 0.574 245 G N 2.546 111.437 108.800 0.152 0.000 2.492 245 G HA2 0.047 4.007 3.960 0.000 0.000 0.065 245 G HA3 0.047 4.007 3.960 0.000 0.000 0.065 245 G C -0.624 174.511 174.900 0.391 0.000 0.956 245 G CA 0.323 45.598 45.100 0.292 0.000 1.223 245 G HN 0.428 nan 8.290 nan 0.000 0.511 246 E N -2.103 118.453 120.200 0.593 0.000 1.964 246 E HA 0.156 4.506 4.350 0.000 0.000 0.242 246 E C 1.803 178.577 176.600 0.289 0.000 1.079 246 E CA 1.114 57.819 56.400 0.508 0.000 1.600 246 E CB -0.767 29.070 29.700 0.229 0.000 3.831 246 E HN 1.168 nan 8.360 nan 0.000 0.963 247 G N 0.372 109.246 108.800 0.123 0.000 2.920 247 G HA2 0.496 4.456 3.960 0.000 0.000 0.208 247 G HA3 0.496 4.456 3.960 0.000 0.000 0.208 247 G C 0.603 175.433 174.900 -0.116 0.000 1.159 247 G CA 0.587 45.690 45.100 0.004 0.000 0.784 247 G HN 0.561 nan 8.290 nan 0.000 0.535 248 A N -0.755 121.925 122.820 -0.235 0.000 2.973 248 A HA 0.823 5.143 4.320 0.000 0.000 0.267 248 A C -1.302 175.742 177.584 -0.901 0.000 1.210 248 A CA 0.146 51.948 52.037 -0.391 0.000 0.749 248 A CB 1.094 19.963 19.000 -0.217 0.000 1.373 248 A HN 1.071 nan 8.150 nan 0.000 0.585 249 V N -1.758 117.747 119.914 -0.681 0.000 2.841 249 V HA 0.456 4.576 4.120 0.000 0.000 0.258 249 V C -1.585 174.343 176.094 -0.276 0.000 0.973 249 V CA -0.565 61.303 62.300 -0.719 0.000 0.921 249 V CB 0.118 31.582 31.823 -0.598 0.000 1.053 249 V HN 0.580 nan 8.190 nan 0.000 0.498 250 L N 6.177 127.326 121.223 -0.123 0.000 2.418 250 L HA 0.679 5.019 4.340 0.000 0.000 0.274 250 L C -0.139 176.723 176.870 -0.012 0.000 1.135 250 L CA 0.246 55.068 54.840 -0.031 0.000 0.870 250 L CB 0.765 42.852 42.059 0.046 0.000 1.154 250 L HN 0.800 nan 8.230 nan 0.000 0.462 251 L N 1.494 122.683 121.223 -0.057 0.000 2.482 251 L HA 0.544 4.884 4.340 0.000 0.000 0.269 251 L C -0.352 176.474 176.870 -0.074 0.000 0.967 251 L CA -0.910 53.897 54.840 -0.055 0.000 0.851 251 L CB 1.315 43.321 42.059 -0.087 0.000 1.242 251 L HN 0.403 nan 8.230 nan 0.000 0.404 252 K N 2.818 123.199 120.400 -0.032 0.000 2.338 252 K HA 0.512 4.832 4.320 0.000 0.000 0.290 252 K C -1.076 175.501 176.600 -0.038 0.000 1.069 252 K CA -0.388 55.880 56.287 -0.032 0.000 0.941 252 K CB 0.811 33.308 32.500 -0.005 0.000 1.023 252 K HN 0.666 nan 8.250 nan 0.000 0.477 253 V N 5.548 125.425 119.914 -0.061 0.000 2.294 253 V HA 0.295 4.415 4.120 0.000 0.000 0.272 253 V C 1.078 177.155 176.094 -0.028 0.000 1.027 253 V CA 0.327 62.597 62.300 -0.051 0.000 0.823 253 V CB 0.105 31.875 31.823 -0.088 0.000 1.030 253 V HN 1.198 nan 8.190 nan 0.000 0.457 254 G N 5.559 114.351 108.800 -0.013 0.000 4.766 254 G HA2 -0.345 3.615 3.960 0.000 0.000 0.314 254 G HA3 -0.345 3.615 3.960 0.000 0.000 0.314 254 G C 0.814 175.710 174.900 -0.008 0.000 1.427 254 G CA 0.968 46.063 45.100 -0.008 0.000 1.024 254 G HN 0.628 nan 8.290 nan 0.000 0.754 255 T N 0.781 115.329 114.554 -0.011 0.000 3.048 255 T HA 0.249 4.599 4.350 0.000 0.000 0.254 255 T C -0.008 174.683 174.700 -0.015 0.000 0.942 255 T CA 0.402 62.496 62.100 -0.009 0.000 0.931 255 T CB 0.430 69.295 68.868 -0.006 0.000 1.220 255 T HN 0.464 nan 8.240 nan 0.000 0.503 256 D N 2.716 123.103 120.400 -0.021 0.000 2.363 256 D HA 0.148 4.788 4.640 0.000 0.000 0.263 256 D C -0.251 176.021 176.300 -0.047 0.000 1.258 256 D CA 0.110 54.092 54.000 -0.030 0.000 0.907 256 D CB 0.640 41.422 40.800 -0.030 0.000 1.107 256 D HN 0.412 nan 8.370 nan 0.000 0.495 257 I N 1.821 122.368 120.570 -0.039 0.000 2.371 257 I HA 0.099 4.269 4.170 0.000 0.000 0.290 257 I C -0.459 175.620 176.117 -0.064 0.000 1.028 257 I CA -0.371 60.902 61.300 -0.045 0.000 1.345 257 I CB 0.179 38.166 38.000 -0.022 0.000 1.407 257 I HN 0.031 nan 8.210 nan 0.000 0.501 258 K N 7.159 127.500 120.400 -0.099 0.000 2.535 258 K HA 0.406 4.726 4.320 0.000 0.000 0.253 258 K C -1.080 175.453 176.600 -0.111 0.000 0.953 258 K CA -0.764 55.452 56.287 -0.118 0.000 0.863 258 K CB 2.204 34.576 32.500 -0.212 0.000 1.111 258 K HN 0.398 nan 8.250 nan 0.000 0.431 259 V N 3.252 123.119 119.914 -0.077 0.000 2.614 259 V HA 0.201 4.321 4.120 0.000 0.000 0.291 259 V C 0.139 176.179 176.094 -0.091 0.000 1.049 259 V CA -0.469 61.779 62.300 -0.086 0.000 1.038 259 V CB 1.205 32.992 31.823 -0.059 0.000 0.980 259 V HN 0.431 nan 8.190 nan 0.000 0.481 260 V N 6.069 125.905 119.914 -0.131 0.000 2.789 260 V HA 0.396 4.516 4.120 0.000 0.000 0.311 260 V C -2.617 173.387 176.094 -0.150 0.000 1.073 260 V CA -2.108 60.133 62.300 -0.099 0.000 0.921 260 V CB 2.454 34.240 31.823 -0.061 0.000 1.009 260 V HN 0.702 nan 8.190 nan 0.000 0.426 261 P HA 0.219 nan 4.420 nan 0.000 0.270 261 P C 0.605 177.818 177.300 -0.146 0.000 1.242 261 P CA -0.106 62.926 63.100 -0.115 0.000 0.768 261 P CB 0.660 32.322 31.700 -0.063 0.000 0.820 262 R N 5.843 126.215 120.500 -0.213 0.000 2.224 262 R HA -0.305 4.035 4.340 0.000 0.000 0.251 262 R C 2.165 178.385 176.300 -0.134 0.000 1.123 262 R CA 2.658 58.620 56.100 -0.231 0.000 0.944 262 R CB -0.626 29.557 30.300 -0.195 0.000 0.910 262 R HN 0.467 nan 8.270 nan 0.000 0.440 263 R N 0.774 121.222 120.500 -0.085 0.000 2.170 263 R HA -0.178 4.162 4.340 0.000 0.000 0.242 263 R C 0.351 176.624 176.300 -0.046 0.000 1.145 263 R CA 2.103 58.171 56.100 -0.053 0.000 0.984 263 R CB -0.545 29.733 30.300 -0.037 0.000 0.869 263 R HN 0.399 nan 8.270 nan 0.000 0.455 264 K N 0.310 120.681 120.400 -0.049 0.000 3.109 264 K HA 0.600 4.920 4.320 0.000 0.000 0.214 264 K C -0.616 175.973 176.600 -0.017 0.000 1.196 264 K CA -0.273 55.998 56.287 -0.027 0.000 1.115 264 K CB 1.447 33.939 32.500 -0.013 0.000 1.103 264 K HN 0.204 nan 8.250 nan 0.000 0.467 265 A N 1.274 124.064 122.820 -0.050 0.000 2.566 265 A HA 0.763 5.084 4.320 0.000 0.000 0.292 265 A C -1.488 176.031 177.584 -0.108 0.000 1.112 265 A CA -0.920 51.082 52.037 -0.057 0.000 0.707 265 A CB 1.591 20.524 19.000 -0.111 0.000 1.302 265 A HN 0.269 nan 8.150 nan 0.000 0.409 266 K N 0.942 121.236 120.400 -0.177 0.000 2.651 266 K HA 0.467 4.787 4.320 0.000 0.000 0.259 266 K C -1.708 174.688 176.600 -0.339 0.000 1.017 266 K CA -0.056 56.054 56.287 -0.296 0.000 0.897 266 K CB 1.540 33.744 32.500 -0.493 0.000 1.262 266 K HN 0.646 nan 8.250 nan 0.000 0.460 267 I N 3.721 124.197 120.570 -0.157 0.000 2.525 267 I HA 0.581 4.751 4.170 0.000 0.000 0.301 267 I C -0.131 176.003 176.117 0.029 0.000 0.992 267 I CA -1.019 60.256 61.300 -0.042 0.000 1.162 267 I CB 1.451 39.454 38.000 0.005 0.000 1.332 267 I HN 0.423 nan 8.210 nan 0.000 0.458 268 I N 3.303 123.965 120.570 0.153 0.000 3.095 268 I HA 0.378 4.548 4.170 0.000 0.000 0.310 268 I C -0.762 175.524 176.117 0.281 0.000 1.196 268 I CA -0.816 60.604 61.300 0.201 0.000 0.985 268 I CB 2.959 41.080 38.000 0.201 0.000 1.250 268 I HN 0.550 nan 8.210 nan 0.000 0.446 269 K N 2.289 122.794 120.400 0.173 0.000 2.295 269 K HA 0.413 4.733 4.320 0.000 0.000 0.239 269 K C -0.973 175.585 176.600 -0.069 0.000 0.991 269 K CA -0.187 56.074 56.287 -0.043 0.000 0.845 269 K CB 1.695 34.104 32.500 -0.151 0.000 1.197 269 K HN 0.739 nan 8.250 nan 0.000 0.441 270 D N 0.000 120.305 120.400 -0.159 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 270 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683