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 1peh_1_A DATA FIRST_RESID 236 DATA SEQUENCE NEKKYHLQER VDKVKKKVKD VEEKSKEWVQ KVE 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 236 N HA 0.000 4.756 4.740 0.026 0.000 0.220 236 N C 0.000 175.552 175.510 0.069 0.000 1.280 236 N CA 0.000 53.073 53.050 0.038 0.000 0.885 236 N CB 0.000 38.511 38.487 0.040 0.000 1.341 237 E N 1.165 121.402 120.200 0.062 0.000 2.112 237 E HA -0.049 4.379 4.350 0.130 0.000 0.190 237 E C 1.189 177.848 176.600 0.098 0.000 0.979 237 E CA 1.729 58.184 56.400 0.090 0.000 0.814 237 E CB 0.289 30.023 29.700 0.057 0.000 0.762 237 E HN 0.292 8.675 8.360 0.039 0.000 0.460 238 K N -0.701 119.715 120.400 0.027 0.000 2.089 238 K HA -0.315 3.933 4.320 -0.120 0.000 0.210 238 K C 1.636 178.227 176.600 -0.015 0.000 1.048 238 K CA 2.361 58.619 56.287 -0.048 0.000 0.926 238 K CB -0.520 31.942 32.500 -0.064 0.000 0.714 238 K HN -0.124 8.137 8.250 0.017 0.000 0.448 239 K N -2.413 118.009 120.400 0.038 0.000 2.044 239 K HA -0.238 4.085 4.320 0.006 0.000 0.210 239 K C 0.846 177.508 176.600 0.104 0.000 1.049 239 K CA 2.170 58.477 56.287 0.034 0.000 0.927 239 K CB -0.084 32.417 32.500 0.003 0.000 0.713 239 K HN -0.196 8.045 8.250 0.041 0.034 0.443 240 Y N -2.101 118.250 120.300 0.084 0.000 2.362 240 Y HA -0.163 4.437 4.550 0.085 0.000 0.258 240 Y C -0.299 175.727 175.900 0.211 0.000 1.048 240 Y CA 0.513 58.678 58.100 0.108 0.000 1.070 240 Y CB 0.855 39.354 38.460 0.065 0.000 1.028 240 Y HN -0.729 7.595 8.280 0.255 0.109 0.475 241 H N -2.634 116.569 119.070 0.222 0.000 2.315 241 H HA -0.390 4.183 4.556 0.028 0.000 0.326 241 H C -1.283 174.098 175.328 0.087 0.000 0.994 241 H CA 0.301 56.402 56.048 0.088 0.000 1.105 241 H CB -1.652 28.150 29.762 0.066 0.000 1.537 241 H HN -0.383 8.149 8.280 0.420 0.000 0.384 242 L N -0.840 120.394 121.223 0.019 0.000 3.029 242 L HA 0.045 4.304 4.340 -0.135 0.000 0.231 242 L C -0.540 176.286 176.870 -0.075 0.000 1.327 242 L CA -0.937 53.892 54.840 -0.017 0.000 1.166 242 L CB -1.127 41.049 42.059 0.194 0.000 1.532 242 L HN 0.003 8.295 8.230 0.107 0.003 0.473 243 Q N -1.697 118.021 119.800 -0.137 0.000 2.373 243 Q HA -0.034 4.253 4.340 -0.088 0.000 0.210 243 Q C 0.263 176.209 176.000 -0.090 0.000 0.913 243 Q CA 1.589 57.329 55.803 -0.105 0.000 0.911 243 Q CB 1.373 30.051 28.738 -0.099 0.000 1.040 243 Q HN 0.004 8.069 8.270 -0.201 0.085 0.521 244 E N -1.022 119.108 120.200 -0.117 0.000 2.651 244 E HA 0.144 4.458 4.350 -0.060 0.000 0.213 244 E C -0.976 175.579 176.600 -0.075 0.000 1.028 244 E CA 0.020 56.370 56.400 -0.084 0.000 1.183 244 E CB 0.349 30.001 29.700 -0.079 0.000 1.188 244 E HN 0.065 8.315 8.360 -0.184 0.000 0.444 245 R N -1.995 118.464 120.500 -0.069 0.000 3.071 245 R HA 0.061 4.381 4.340 -0.034 0.000 0.138 245 R C -0.183 176.103 176.300 -0.023 0.000 0.826 245 R CA 1.500 57.573 56.100 -0.044 0.000 1.659 245 R CB 1.217 31.486 30.300 -0.052 0.000 1.678 245 R HN -0.321 7.812 8.270 -0.070 0.094 0.514 246 V N 1.589 121.491 119.914 -0.020 0.000 3.636 246 V HA -0.074 4.050 4.120 0.006 0.000 0.279 246 V C -0.431 175.658 176.094 -0.009 0.000 1.263 246 V CA 1.252 63.552 62.300 -0.000 0.000 1.182 246 V CB -0.564 31.276 31.823 0.029 0.000 0.955 246 V HN 0.052 8.220 8.190 -0.037 0.000 0.443 247 D N -0.492 119.897 120.400 -0.019 0.000 2.725 247 D HA 0.021 4.651 4.640 -0.017 0.000 0.269 247 D C 2.563 178.854 176.300 -0.014 0.000 1.018 247 D CA 2.608 56.596 54.000 -0.019 0.000 0.956 247 D CB 0.128 40.911 40.800 -0.028 0.000 1.141 247 D HN -0.185 8.139 8.370 -0.026 0.031 0.478 248 K N 1.112 121.503 120.400 -0.015 0.000 2.103 248 K HA -0.193 4.121 4.320 -0.011 0.000 0.207 248 K C 2.456 179.051 176.600 -0.008 0.000 1.048 248 K CA 2.145 58.425 56.287 -0.012 0.000 0.930 248 K CB -0.565 31.927 32.500 -0.012 0.000 0.716 248 K HN 0.064 8.302 8.250 -0.020 0.000 0.444 249 V N -1.224 118.686 119.914 -0.007 0.000 2.759 249 V HA -0.284 3.834 4.120 -0.004 0.000 0.256 249 V C 1.681 177.773 176.094 -0.003 0.000 1.080 249 V CA 2.469 64.766 62.300 -0.004 0.000 1.101 249 V CB -0.378 31.444 31.823 -0.001 0.000 0.698 249 V HN -0.500 7.661 8.190 -0.008 0.024 0.477 250 K N 0.198 120.596 120.400 -0.004 0.000 2.148 250 K HA -0.204 4.115 4.320 -0.002 0.000 0.204 250 K C 1.497 178.094 176.600 -0.004 0.000 1.050 250 K CA 2.302 58.587 56.287 -0.003 0.000 0.942 250 K CB -0.093 32.404 32.500 -0.004 0.000 0.724 250 K HN -0.636 7.460 8.250 -0.005 0.152 0.446 251 K N -1.702 118.695 120.400 -0.004 0.000 2.520 251 K HA -0.028 4.290 4.320 -0.003 0.000 0.205 251 K C -0.109 176.489 176.600 -0.003 0.000 1.035 251 K CA 0.313 56.597 56.287 -0.004 0.000 1.188 251 K CB -0.347 32.150 32.500 -0.004 0.000 0.894 251 K HN -0.640 7.486 8.250 -0.005 0.121 0.497 252 K N -2.716 117.682 120.400 -0.004 0.000 2.380 252 K HA 0.188 4.506 4.320 -0.004 0.000 0.198 252 K C 0.255 176.852 176.600 -0.005 0.000 1.070 252 K CA -0.120 56.164 56.287 -0.004 0.000 1.040 252 K CB 1.438 33.935 32.500 -0.005 0.000 0.903 252 K HN -0.370 7.674 8.250 -0.004 0.204 0.549 253 V N 0.605 120.516 119.914 -0.005 0.000 3.052 253 V HA -0.225 3.890 4.120 -0.009 0.000 0.254 253 V C 0.932 177.023 176.094 -0.006 0.000 1.100 253 V CA 2.220 64.516 62.300 -0.007 0.000 1.112 253 V CB -0.143 31.676 31.823 -0.006 0.000 0.738 253 V HN -0.653 7.534 8.190 -0.004 0.000 0.469 254 K N -0.582 119.816 120.400 -0.003 0.000 2.103 254 K HA -0.309 4.011 4.320 -0.000 0.000 0.204 254 K C 1.938 178.538 176.600 0.001 0.000 1.052 254 K CA 3.180 59.466 56.287 -0.001 0.000 0.945 254 K CB -0.074 32.426 32.500 0.000 0.000 0.722 254 K HN -0.078 8.130 8.250 -0.003 0.041 0.443 255 D N -0.565 119.835 120.400 -0.000 0.000 2.097 255 D HA -0.151 4.490 4.640 0.003 0.000 0.197 255 D C 2.091 178.391 176.300 -0.000 0.000 0.984 255 D CA 2.789 56.789 54.000 0.001 0.000 0.826 255 D CB -0.312 40.488 40.800 -0.000 0.000 0.973 255 D HN -0.079 8.271 8.370 -0.002 0.019 0.460 256 V N -2.170 117.741 119.914 -0.005 0.000 3.592 256 V HA -0.154 3.961 4.120 -0.008 0.000 0.272 256 V C -0.816 175.270 176.094 -0.012 0.000 1.228 256 V CA 1.120 63.414 62.300 -0.010 0.000 1.173 256 V CB 0.106 31.921 31.823 -0.014 0.000 0.873 256 V HN -0.696 7.491 8.190 -0.005 0.000 0.476 257 E N -2.463 117.734 120.200 -0.006 0.000 2.693 257 E HA 0.169 4.512 4.350 -0.010 0.000 0.214 257 E C -0.199 176.406 176.600 0.008 0.000 0.990 257 E CA -0.273 56.125 56.400 -0.004 0.000 1.047 257 E CB 0.369 30.067 29.700 -0.004 0.000 1.039 257 E HN -0.752 7.442 8.360 -0.002 0.165 0.475 258 E N -1.505 118.701 120.200 0.011 0.000 2.372 258 E HA 0.151 4.515 4.350 0.023 0.000 0.201 258 E C 0.654 177.272 176.600 0.030 0.000 0.938 258 E CA 1.214 57.626 56.400 0.020 0.000 0.944 258 E CB 1.633 31.342 29.700 0.015 0.000 0.937 258 E HN -0.562 7.635 8.360 0.006 0.166 0.495 259 K N -0.693 119.722 120.400 0.025 0.000 2.546 259 K HA -0.029 4.319 4.320 0.048 0.000 0.198 259 K C -0.476 176.155 176.600 0.051 0.000 1.028 259 K CA 1.017 57.326 56.287 0.037 0.000 1.150 259 K CB 0.083 32.597 32.500 0.023 0.000 0.876 259 K HN -0.861 7.397 8.250 0.014 0.000 0.508 260 S N -3.008 112.722 115.700 0.049 0.000 2.524 260 S HA 0.139 4.649 4.470 0.068 0.000 0.222 260 S C 1.155 175.842 174.600 0.144 0.000 1.040 260 S CA 1.150 59.387 58.200 0.062 0.000 0.915 260 S CB 0.352 63.543 63.200 -0.015 0.000 0.831 260 S HN -0.047 8.173 8.310 0.037 0.113 0.492 261 K N 1.291 121.755 120.400 0.106 0.000 2.097 261 K HA -0.266 4.126 4.320 0.121 0.000 0.205 261 K C 1.721 178.395 176.600 0.123 0.000 1.050 261 K CA 2.418 58.770 56.287 0.107 0.000 0.938 261 K CB -0.357 32.181 32.500 0.064 0.000 0.718 261 K HN -0.483 7.809 8.250 0.070 0.000 0.442 262 E N -2.424 117.847 120.200 0.117 0.000 2.409 262 E HA -0.245 4.144 4.350 0.064 0.000 0.198 262 E C 1.108 177.793 176.600 0.142 0.000 1.024 262 E CA 1.650 58.111 56.400 0.101 0.000 0.861 262 E CB -0.210 29.540 29.700 0.082 0.000 0.788 262 E HN -0.518 7.889 8.360 0.105 0.016 0.521 263 W N -1.344 119.956 121.300 0.000 0.000 2.576 263 W HA -0.085 4.576 4.660 0.000 0.000 0.275 263 W C 0.901 177.420 176.519 0.000 0.000 1.241 263 W CA 2.858 60.203 57.345 0.000 0.000 1.328 263 W CB 0.871 30.331 29.460 0.000 0.000 1.092 263 W HN -0.609 7.561 8.180 0.326 0.206 0.586 264 V N -0.509 119.494 119.914 0.148 0.000 2.667 264 V HA -0.431 3.554 4.120 -0.226 0.000 0.252 264 V C 1.970 177.989 176.094 -0.124 0.000 1.065 264 V CA 2.722 65.010 62.300 -0.020 0.000 1.083 264 V CB -0.312 31.590 31.823 0.131 0.000 0.692 264 V HN -0.724 7.523 8.190 0.265 0.102 0.468 265 Q N -2.222 117.534 119.800 -0.075 0.000 2.311 265 Q HA -0.176 4.127 4.340 -0.061 0.000 0.203 265 Q C 0.813 176.745 176.000 -0.114 0.000 0.954 265 Q CA 2.532 58.292 55.803 -0.072 0.000 0.885 265 Q CB 0.015 28.740 28.738 -0.021 0.000 0.963 265 Q HN -0.542 7.693 8.270 -0.007 0.031 0.471 266 K N -2.231 118.062 120.400 -0.178 0.000 2.313 266 K HA -0.041 4.206 4.320 -0.123 0.000 0.197 266 K C 0.965 177.410 176.600 -0.258 0.000 1.061 266 K CA 1.731 57.908 56.287 -0.183 0.000 0.980 266 K CB 0.646 33.056 32.500 -0.150 0.000 0.888 266 K HN -0.743 7.223 8.250 -0.213 0.156 0.502 267 V N -0.239 119.413 119.914 -0.437 0.000 2.719 267 V HA -0.127 3.789 4.120 -0.340 0.000 0.252 267 V C 0.231 176.152 176.094 -0.289 0.000 1.065 267 V CA 1.421 63.447 62.300 -0.456 0.000 1.086 267 V CB 0.483 31.781 31.823 -0.875 0.000 0.700 267 V HN -0.484 7.376 8.190 -0.550 0.000 0.467 268 E N 0.000 120.049 120.200 -0.252 0.000 2.725 268 E HA 0.000 4.266 4.350 -0.139 0.000 0.291 268 E CA 0.000 56.306 56.400 -0.156 0.000 0.976 268 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 268 E HN 0.000 8.151 8.360 -0.305 0.026 0.440