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 3o70_1_A DATA FIRST_RESID 227 DATA SEQUENCE LYFQGLVTCF CMKPFAGRPM IECNECHTWI HLSCAKIRKS NVPEVFVCQK DATA SEQUENCE CRDSK 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 227 L HA 0.000 nan 4.340 nan 0.000 0.249 227 L C 0.000 176.920 176.870 0.084 0.000 1.165 227 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 227 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 228 Y N 1.113 121.365 120.300 -0.081 0.000 2.497 228 Y HA 0.461 5.012 4.550 0.003 0.000 0.334 228 Y C 1.126 176.955 175.900 -0.118 0.000 1.199 228 Y CA -0.220 57.663 58.100 -0.362 0.000 1.425 228 Y CB -0.021 37.999 38.460 -0.734 0.000 1.291 228 Y HN 0.269 nan 8.280 nan 0.000 0.562 229 F N -0.937 119.155 119.950 0.237 0.000 2.953 229 F HA -0.351 4.178 4.527 0.002 0.000 0.292 229 F C 1.604 177.601 175.800 0.327 0.000 0.747 229 F CA 0.722 58.829 58.000 0.178 0.000 1.222 229 F CB -1.924 37.094 39.000 0.030 0.000 1.457 229 F HN 0.453 nan 8.300 nan 0.000 0.383 230 Q N 1.107 121.126 119.800 0.365 0.000 2.133 230 Q HA -0.086 4.256 4.340 0.003 0.000 0.208 230 Q C 2.326 178.426 176.000 0.167 0.000 0.991 230 Q CA 2.307 58.230 55.803 0.199 0.000 0.867 230 Q CB -0.645 28.125 28.738 0.053 0.000 0.911 230 Q HN 0.604 nan 8.270 nan 0.000 0.417 231 G N -1.156 107.740 108.800 0.160 0.000 3.189 231 G HA2 0.158 4.120 3.960 0.003 0.000 0.225 231 G HA3 0.158 4.120 3.960 0.003 0.000 0.225 231 G C -0.310 174.680 174.900 0.150 0.000 1.159 231 G CA -0.388 44.785 45.100 0.123 0.000 0.763 231 G HN 0.264 nan 8.290 nan 0.000 0.549 232 L N 1.789 123.141 121.223 0.215 0.000 2.410 232 L HA 0.410 4.752 4.340 0.003 0.000 0.273 232 L C -0.158 176.793 176.870 0.135 0.000 1.144 232 L CA -0.097 54.848 54.840 0.175 0.000 0.863 232 L CB 1.335 43.517 42.059 0.205 0.000 1.140 232 L HN -0.135 nan 8.230 nan 0.000 0.463 233 V N 5.411 125.381 119.914 0.093 0.000 2.364 233 V HA 0.328 4.450 4.120 0.003 0.000 0.272 233 V C 0.880 177.001 176.094 0.044 0.000 1.036 233 V CA 0.464 62.807 62.300 0.072 0.000 0.880 233 V CB 0.787 32.654 31.823 0.072 0.000 0.991 233 V HN 1.026 nan 8.190 nan 0.000 0.460 234 T N -0.205 114.357 114.554 0.014 0.000 2.980 234 T HA 0.081 4.433 4.350 0.003 0.000 0.252 234 T C 0.767 175.473 174.700 0.009 0.000 0.962 234 T CA 0.057 62.171 62.100 0.023 0.000 0.932 234 T CB 0.149 69.041 68.868 0.040 0.000 1.188 234 T HN 0.550 nan 8.240 nan 0.000 0.500 235 C N 3.359 122.606 119.300 -0.088 0.000 2.657 235 C HA 0.516 4.978 4.460 0.003 0.000 0.404 235 C C 1.959 176.893 174.990 -0.094 0.000 1.291 235 C CA -0.964 57.948 59.018 -0.177 0.000 2.218 235 C CB -0.950 26.547 27.740 -0.405 0.000 2.687 235 C HN 0.594 nan 8.230 nan 0.000 0.634 236 F N 3.009 123.009 119.950 0.083 0.000 2.408 236 F HA 0.003 4.531 4.527 0.002 0.000 0.300 236 F C 2.052 177.906 175.800 0.089 0.000 1.090 236 F CA 1.000 59.047 58.000 0.078 0.000 1.427 236 F CB -1.770 37.272 39.000 0.070 0.000 1.070 236 F HN 0.645 nan 8.300 nan 0.000 0.549 237 C N -0.246 118.932 119.300 -0.204 0.000 2.522 237 C HA 0.172 4.633 4.460 0.003 0.000 0.271 237 C C 1.618 176.642 174.990 0.058 0.000 1.425 237 C CA -0.221 58.792 59.018 -0.009 0.000 1.751 237 C CB -0.887 26.797 27.740 -0.094 0.000 1.775 237 C HN 0.664 nan 8.230 nan 0.000 0.557 238 M N -0.813 118.824 119.600 0.062 0.000 2.908 238 M HA -0.144 4.337 4.480 0.003 0.000 0.191 238 M C -0.148 176.199 176.300 0.078 0.000 0.619 238 M CA 1.384 56.728 55.300 0.074 0.000 0.709 238 M CB -2.640 30.005 32.600 0.075 0.000 2.554 238 M HN 0.694 nan 8.290 nan 0.000 0.356 239 K N 0.984 121.449 120.400 0.108 0.000 2.118 239 K HA 0.639 4.961 4.320 0.003 0.000 0.254 239 K C -1.978 174.752 176.600 0.217 0.000 0.961 239 K CA -1.552 54.812 56.287 0.128 0.000 0.876 239 K CB 1.634 34.176 32.500 0.071 0.000 1.077 239 K HN -0.010 nan 8.250 nan 0.000 0.440 240 P HA -0.012 nan 4.420 nan 0.000 0.276 240 P C 0.515 178.013 177.300 0.330 0.000 1.261 240 P CA -0.441 62.777 63.100 0.197 0.000 0.800 240 P CB 0.419 32.199 31.700 0.134 0.000 1.066 241 F N 2.236 122.253 119.950 0.112 0.000 2.043 241 F HA -0.195 4.334 4.527 0.003 0.000 0.297 241 F C 1.641 177.529 175.800 0.147 0.000 1.118 241 F CA 2.113 60.177 58.000 0.106 0.000 1.202 241 F CB -1.550 37.475 39.000 0.041 0.000 0.965 241 F HN 0.586 nan 8.300 nan 0.000 0.482 242 A N -0.506 122.173 122.820 -0.235 0.000 2.826 242 A HA -0.040 4.282 4.320 0.003 0.000 0.274 242 A C 2.003 179.222 177.584 -0.609 0.000 1.443 242 A CA 1.400 53.237 52.037 -0.333 0.000 0.833 242 A CB -2.394 16.534 19.000 -0.121 0.000 1.023 242 A HN 2.276 nan 8.150 nan 0.000 0.600 243 G N -2.327 105.595 108.800 -1.464 0.000 2.166 243 G HA2 -0.334 3.628 3.960 0.003 0.000 0.260 243 G HA3 -0.334 3.628 3.960 0.003 0.000 0.260 243 G C 0.231 174.880 174.900 -0.418 0.000 0.986 243 G CA 1.118 45.571 45.100 -1.078 0.000 0.683 243 G HN 1.216 nan 8.290 nan 0.000 0.527 244 R N 0.908 121.265 120.500 -0.239 0.000 2.582 244 R HA 0.427 4.769 4.340 0.003 0.000 0.271 244 R C -2.034 174.424 176.300 0.263 0.000 1.078 244 R CA -1.355 54.783 56.100 0.064 0.000 1.127 244 R CB 0.359 30.721 30.300 0.103 0.000 1.038 244 R HN 0.141 nan 8.270 nan 0.000 0.500 245 P HA 0.020 nan 4.420 nan 0.000 0.268 245 P C -0.736 176.695 177.300 0.218 0.000 1.204 245 P CA 0.515 63.725 63.100 0.184 0.000 0.768 245 P CB 0.739 32.501 31.700 0.102 0.000 0.842 246 M N 2.721 122.446 119.600 0.208 0.000 2.690 246 M HA 0.580 5.062 4.480 0.003 0.000 0.302 246 M C -0.243 176.207 176.300 0.249 0.000 1.234 246 M CA -0.936 54.497 55.300 0.221 0.000 0.853 246 M CB 2.280 35.020 32.600 0.233 0.000 1.748 246 M HN 0.327 nan 8.290 nan 0.000 0.469 247 I N 0.392 121.060 120.570 0.163 0.000 2.752 247 I HA 0.339 4.511 4.170 0.003 0.000 0.295 247 I C -1.071 174.886 176.117 -0.267 0.000 1.219 247 I CA -0.315 60.949 61.300 -0.061 0.000 1.030 247 I CB 2.538 40.344 38.000 -0.323 0.000 1.259 247 I HN 0.782 nan 8.210 nan 0.000 0.423 248 E N 6.261 126.081 120.200 -0.633 0.000 2.197 248 E HA 0.230 4.582 4.350 0.003 0.000 0.281 248 E C -0.998 175.486 176.600 -0.195 0.000 0.995 248 E CA -0.666 55.179 56.400 -0.925 0.000 0.808 248 E CB 1.491 30.239 29.700 -1.587 0.000 1.093 248 E HN 0.745 nan 8.360 nan 0.000 0.394 249 C N 4.932 124.174 119.300 -0.097 0.000 2.634 249 C HA 0.046 4.507 4.460 0.003 0.000 0.418 249 C C 1.645 176.481 174.990 -0.257 0.000 1.373 249 C CA -0.080 58.844 59.018 -0.158 0.000 1.756 249 C CB -0.861 26.743 27.740 -0.226 0.000 2.589 249 C HN 0.920 nan 8.230 nan 0.000 0.602 250 N N 2.204 120.759 118.700 -0.241 0.000 2.520 250 N HA -0.052 4.690 4.740 0.003 0.000 0.185 250 N C 1.503 176.835 175.510 -0.296 0.000 1.068 250 N CA 1.519 54.444 53.050 -0.209 0.000 0.911 250 N CB 0.172 38.569 38.487 -0.149 0.000 0.961 250 N HN 0.879 nan 8.380 nan 0.000 0.446 251 E N -1.781 118.192 120.200 -0.377 0.000 2.357 251 E HA 0.084 4.435 4.350 0.003 0.000 0.202 251 E C 1.489 177.752 176.600 -0.562 0.000 0.855 251 E CA 0.612 56.779 56.400 -0.389 0.000 1.048 251 E CB 0.054 29.602 29.700 -0.255 0.000 1.037 251 E HN 0.512 nan 8.360 nan 0.000 0.499 252 C N -0.592 118.440 119.300 -0.448 0.000 2.791 252 C HA 0.346 4.808 4.460 0.003 0.000 0.270 252 C C 0.492 175.341 174.990 -0.235 0.000 1.257 252 C CA -0.050 58.786 59.018 -0.305 0.000 1.699 252 C CB -1.153 26.505 27.740 -0.137 0.000 1.904 252 C HN 0.588 nan 8.230 nan 0.000 0.603 253 H N -0.210 118.785 119.070 -0.125 0.000 3.211 253 H HA -0.145 4.412 4.556 0.003 0.000 0.240 253 H C 0.123 175.331 175.328 -0.200 0.000 1.148 253 H CA 1.054 56.998 56.048 -0.173 0.000 1.160 253 H CB -2.456 27.251 29.762 -0.091 0.000 1.232 253 H HN 0.561 nan 8.280 nan 0.000 0.321 254 T N 0.251 114.762 114.554 -0.072 0.000 2.901 254 T HA 0.112 4.464 4.350 0.003 0.000 0.301 254 T C 0.352 174.996 174.700 -0.092 0.000 1.012 254 T CA -0.202 61.893 62.100 -0.007 0.000 1.135 254 T CB 0.506 69.405 68.868 0.052 0.000 0.936 254 T HN 0.229 nan 8.240 nan 0.000 0.539 255 W N 3.747 125.040 121.300 -0.012 0.000 2.331 255 W HA 0.468 5.129 4.660 0.002 0.000 0.306 255 W C -0.256 176.205 176.519 -0.097 0.000 1.162 255 W CA -0.769 56.538 57.345 -0.064 0.000 1.232 255 W CB 0.486 29.850 29.460 -0.160 0.000 1.235 255 W HN 0.302 nan 8.180 nan 0.000 0.479 256 I N 3.219 123.848 120.570 0.099 0.000 2.530 256 I HA 0.172 4.344 4.170 0.003 0.000 0.297 256 I C 0.281 176.348 176.117 -0.083 0.000 1.011 256 I CA -1.686 59.602 61.300 -0.020 0.000 1.107 256 I CB 1.091 39.176 38.000 0.141 0.000 1.285 256 I HN 0.406 nan 8.210 nan 0.000 0.436 257 H N 3.750 122.791 119.070 -0.048 0.000 3.034 257 H HA -0.031 4.527 4.556 0.003 0.000 0.324 257 H C 0.983 176.266 175.328 -0.075 0.000 1.015 257 H CA -0.125 55.905 56.048 -0.030 0.000 1.429 257 H CB 1.022 30.749 29.762 -0.060 0.000 1.429 257 H HN 0.464 nan 8.280 nan 0.000 0.585 258 L N 2.520 123.786 121.223 0.072 0.000 2.043 258 L HA -0.249 4.092 4.340 0.003 0.000 0.212 258 L C 1.949 178.809 176.870 -0.018 0.000 1.075 258 L CA 1.783 56.602 54.840 -0.035 0.000 0.752 258 L CB -0.474 41.585 42.059 0.001 0.000 0.891 258 L HN 0.576 nan 8.230 nan 0.000 0.432 259 S N -1.920 113.797 115.700 0.028 0.000 2.406 259 S HA -0.163 4.309 4.470 0.003 0.000 0.228 259 S C 1.994 176.618 174.600 0.041 0.000 1.020 259 S CA 1.193 59.404 58.200 0.018 0.000 0.965 259 S CB -0.648 62.548 63.200 -0.006 0.000 0.798 259 S HN 0.612 nan 8.310 nan 0.000 0.488 260 C N 1.789 121.122 119.300 0.055 0.000 2.435 260 C HA 0.122 4.584 4.460 0.003 0.000 0.279 260 C C 2.839 177.972 174.990 0.239 0.000 1.321 260 C CA 0.341 59.417 59.018 0.096 0.000 1.752 260 C CB -1.431 26.244 27.740 -0.108 0.000 1.959 260 C HN 0.659 nan 8.230 nan 0.000 0.500 261 A N 0.003 122.899 122.820 0.125 0.000 2.239 261 A HA -0.005 4.317 4.320 0.003 0.000 0.209 261 A C 1.108 178.763 177.584 0.119 0.000 1.171 261 A CA 0.682 52.789 52.037 0.117 0.000 0.768 261 A CB -0.537 18.238 19.000 -0.373 0.000 0.790 261 A HN 0.741 nan 8.150 nan 0.000 0.478 262 K N -1.496 118.961 120.400 0.095 0.000 3.071 262 K HA -0.170 4.152 4.320 0.003 0.000 0.265 262 K C -0.739 175.888 176.600 0.044 0.000 1.060 262 K CA 0.913 57.245 56.287 0.074 0.000 0.767 262 K CB -1.950 30.606 32.500 0.094 0.000 1.241 262 K HN 0.585 nan 8.250 nan 0.000 0.486 263 I N 1.348 121.923 120.570 0.009 0.000 2.354 263 I HA 0.200 4.371 4.170 0.003 0.000 0.292 263 I C 0.589 176.705 176.117 -0.001 0.000 0.989 263 I CA -0.789 60.508 61.300 -0.005 0.000 1.188 263 I CB 1.289 39.254 38.000 -0.058 0.000 1.342 263 I HN 0.064 nan 8.210 nan 0.000 0.457 264 R N 5.242 125.747 120.500 0.008 0.000 2.438 264 R HA 0.105 4.447 4.340 0.003 0.000 0.287 264 R C 1.314 177.618 176.300 0.007 0.000 1.077 264 R CA -0.427 55.678 56.100 0.009 0.000 1.034 264 R CB 0.798 31.106 30.300 0.012 0.000 0.993 264 R HN 0.600 nan 8.270 nan 0.000 0.459 265 K N 0.566 120.970 120.400 0.007 0.000 2.281 265 K HA -0.147 4.174 4.320 0.003 0.000 0.203 265 K C 1.187 177.794 176.600 0.011 0.000 1.046 265 K CA 1.934 58.227 56.287 0.010 0.000 0.938 265 K CB 0.035 32.542 32.500 0.012 0.000 0.737 265 K HN 0.528 nan 8.250 nan 0.000 0.458 266 S N -0.034 115.672 115.700 0.011 0.000 2.593 266 S HA 0.018 4.489 4.470 0.003 0.000 0.217 266 S C 0.475 175.083 174.600 0.013 0.000 0.966 266 S CA 0.028 58.234 58.200 0.012 0.000 0.914 266 S CB -0.079 63.128 63.200 0.010 0.000 0.776 266 S HN 0.396 nan 8.310 nan 0.000 0.523 267 N N 0.916 119.624 118.700 0.013 0.000 2.673 267 N HA 0.238 4.979 4.740 0.003 0.000 0.265 267 N C -1.572 173.948 175.510 0.017 0.000 1.709 267 N CA -0.239 52.821 53.050 0.016 0.000 0.792 267 N CB 1.141 39.639 38.487 0.017 0.000 1.286 267 N HN 0.069 nan 8.380 nan 0.000 0.506 268 V N 2.965 122.888 119.914 0.015 0.000 2.432 268 V HA 0.421 4.543 4.120 0.003 0.000 0.271 268 V C -1.494 174.615 176.094 0.024 0.000 1.046 268 V CA -1.005 61.302 62.300 0.012 0.000 0.945 268 V CB 0.794 32.623 31.823 0.010 0.000 0.992 268 V HN 0.402 nan 8.190 nan 0.000 0.471 269 P HA 0.260 nan 4.420 nan 0.000 0.275 269 P C 0.574 177.905 177.300 0.051 0.000 1.228 269 P CA -0.387 62.744 63.100 0.052 0.000 0.786 269 P CB 1.310 33.062 31.700 0.086 0.000 0.927 270 E N 0.414 120.638 120.200 0.041 0.000 2.110 270 E HA -0.030 4.322 4.350 0.003 0.000 0.193 270 E C 0.304 176.929 176.600 0.042 0.000 0.988 270 E CA 1.140 57.561 56.400 0.036 0.000 0.804 270 E CB -0.024 29.692 29.700 0.025 0.000 0.745 270 E HN 0.237 nan 8.360 nan 0.000 0.458 271 V N 1.578 121.522 119.914 0.050 0.000 2.444 271 V HA 0.256 4.378 4.120 0.003 0.000 0.294 271 V C -0.816 175.339 176.094 0.103 0.000 1.022 271 V CA -0.789 61.538 62.300 0.044 0.000 0.850 271 V CB 1.432 33.257 31.823 0.004 0.000 0.992 271 V HN 0.002 nan 8.190 nan 0.000 0.426 272 F N 6.217 126.128 119.950 -0.064 0.000 2.482 272 F HA 0.820 5.349 4.527 0.003 0.000 0.331 272 F C -0.700 175.052 175.800 -0.081 0.000 1.115 272 F CA -0.754 57.209 58.000 -0.061 0.000 0.955 272 F CB 1.803 40.764 39.000 -0.064 0.000 1.136 272 F HN 0.250 nan 8.300 nan 0.000 0.452 273 V N 5.885 125.266 119.914 -0.887 0.000 2.487 273 V HA 0.273 4.395 4.120 0.003 0.000 0.298 273 V C 0.017 175.416 176.094 -1.159 0.000 1.028 273 V CA -1.134 60.658 62.300 -0.846 0.000 0.860 273 V CB 1.062 32.644 31.823 -0.402 0.000 0.991 273 V HN 1.136 nan 8.190 nan 0.000 0.427 274 C N 3.189 121.901 119.300 -0.980 0.000 2.700 274 C HA 0.301 4.762 4.460 0.003 0.000 0.397 274 C C 1.940 176.761 174.990 -0.281 0.000 1.301 274 C CA -0.104 58.595 59.018 -0.533 0.000 2.219 274 C CB 0.526 28.178 27.740 -0.148 0.000 2.699 274 C HN 0.946 nan 8.230 nan 0.000 0.669 275 Q N 1.453 121.163 119.800 -0.150 0.000 2.133 275 Q HA -0.176 4.166 4.340 0.003 0.000 0.208 275 Q C 2.188 178.096 176.000 -0.152 0.000 0.991 275 Q CA 2.359 58.072 55.803 -0.150 0.000 0.867 275 Q CB -0.288 28.339 28.738 -0.186 0.000 0.911 275 Q HN 0.886 nan 8.270 nan 0.000 0.417 276 K N -1.232 119.077 120.400 -0.151 0.000 2.057 276 K HA -0.113 4.209 4.320 0.003 0.000 0.207 276 K C 2.292 178.824 176.600 -0.113 0.000 1.049 276 K CA 1.319 57.535 56.287 -0.118 0.000 0.931 276 K CB -0.261 32.186 32.500 -0.089 0.000 0.714 276 K HN 0.277 nan 8.250 nan 0.000 0.440 277 C N 0.579 119.794 119.300 -0.141 0.000 2.440 277 C HA -0.007 4.455 4.460 0.003 0.000 0.278 277 C C 2.518 177.426 174.990 -0.136 0.000 1.295 277 C CA 0.381 59.312 59.018 -0.145 0.000 1.738 277 C CB -0.731 26.894 27.740 -0.192 0.000 1.987 277 C HN 0.435 nan 8.230 nan 0.000 0.492 278 R N 0.903 121.312 120.500 -0.151 0.000 2.117 278 R HA -0.124 4.218 4.340 0.003 0.000 0.243 278 R C 0.648 176.892 176.300 -0.092 0.000 1.143 278 R CA 1.400 57.426 56.100 -0.123 0.000 0.968 278 R CB -0.310 29.916 30.300 -0.123 0.000 0.863 278 R HN 0.570 nan 8.270 nan 0.000 0.444 279 D N 0.048 120.394 120.400 -0.090 0.000 2.388 279 D HA 0.087 4.729 4.640 0.003 0.000 0.221 279 D C -0.312 175.950 176.300 -0.064 0.000 1.133 279 D CA 0.113 54.070 54.000 -0.071 0.000 0.831 279 D CB 0.449 41.206 40.800 -0.071 0.000 0.962 279 D HN -0.079 nan 8.370 nan 0.000 0.502 280 S N 1.966 117.625 115.700 -0.068 0.000 2.558 280 S HA -0.029 4.443 4.470 0.003 0.000 0.293 280 S C 0.646 175.218 174.600 -0.046 0.000 1.292 280 S CA 0.197 58.362 58.200 -0.059 0.000 1.063 280 S CB 0.747 63.908 63.200 -0.064 0.000 0.831 280 S HN 0.281 nan 8.310 nan 0.000 0.499 281 K N 0.000 120.377 120.400 -0.039 0.000 2.780 281 K HA 0.000 4.322 4.320 0.003 0.000 0.191 281 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 281 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543