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 1ci6_1_B DATA FIRST_RESID 239 DATA SEQUENCE SRDKAKMRNL ETQHKVLELT AENERLQKKV EQLSRELSTL RNLFKQL 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.600 174.600 0.000 0.000 1.055 239 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 239 S CB 0.000 63.200 63.200 0.000 0.000 0.593 240 R N 1.328 121.828 120.500 0.000 0.000 2.081 240 R HA -0.089 4.252 4.340 0.002 0.000 0.235 240 R C 1.259 177.559 176.300 0.001 0.000 1.131 240 R CA 2.298 58.398 56.100 0.001 0.000 0.960 240 R CB -0.436 29.864 30.300 0.001 0.000 0.856 240 R HN 0.345 nan 8.270 nan 0.000 0.436 241 D N 0.367 120.766 120.400 -0.000 0.000 2.097 241 D HA -0.148 4.494 4.640 0.002 0.000 0.195 241 D C 2.201 178.501 176.300 -0.001 0.000 0.989 241 D CA 2.273 56.272 54.000 -0.001 0.000 0.827 241 D CB -0.306 40.493 40.800 -0.002 0.000 0.966 241 D HN 0.391 nan 8.370 nan 0.000 0.456 242 K N 1.135 121.534 120.400 -0.001 0.000 2.034 242 K HA -0.117 4.205 4.320 0.002 0.000 0.214 242 K C 2.251 178.851 176.600 -0.000 0.000 1.051 242 K CA 2.139 58.426 56.287 -0.001 0.000 0.931 242 K CB -1.312 31.187 32.500 -0.001 0.000 0.715 242 K HN 0.247 nan 8.250 nan 0.000 0.446 243 A N 0.930 123.751 122.820 0.001 0.000 1.933 243 A HA -0.122 4.199 4.320 0.002 0.000 0.218 243 A C 2.325 179.911 177.584 0.003 0.000 1.175 243 A CA 2.450 54.489 52.037 0.002 0.000 0.628 243 A CB -0.359 18.642 19.000 0.002 0.000 0.814 243 A HN 0.576 nan 8.150 nan 0.000 0.444 244 K N -0.139 120.262 120.400 0.003 0.000 2.097 244 K HA -0.018 4.303 4.320 0.002 0.000 0.206 244 K C 1.882 178.484 176.600 0.004 0.000 1.049 244 K CA 1.867 58.156 56.287 0.004 0.000 0.933 244 K CB -0.390 32.112 32.500 0.003 0.000 0.717 244 K HN 0.516 nan 8.250 nan 0.000 0.442 245 M N -0.424 119.176 119.600 0.001 0.000 2.156 245 M HA -0.044 4.437 4.480 0.002 0.000 0.264 245 M C 2.256 178.556 176.300 0.001 0.000 1.067 245 M CA 1.450 56.749 55.300 -0.002 0.000 1.131 245 M CB -0.316 32.279 32.600 -0.007 0.000 1.368 245 M HN 0.053 nan 8.290 nan 0.000 0.416 246 R N 1.556 122.057 120.500 0.002 0.000 2.103 246 R HA -0.163 4.178 4.340 0.002 0.000 0.242 246 R C 1.909 178.215 176.300 0.011 0.000 1.142 246 R CA 1.860 57.963 56.100 0.005 0.000 0.960 246 R CB -0.634 29.669 30.300 0.004 0.000 0.858 246 R HN 0.391 nan 8.270 nan 0.000 0.439 247 N N 0.185 118.891 118.700 0.011 0.000 2.171 247 N HA -0.119 4.622 4.740 0.002 0.000 0.184 247 N C 1.740 177.264 175.510 0.023 0.000 1.021 247 N CA 1.434 54.493 53.050 0.015 0.000 0.854 247 N CB -0.028 38.466 38.487 0.012 0.000 0.994 247 N HN 0.319 nan 8.380 nan 0.000 0.426 248 L N 1.065 122.301 121.223 0.021 0.000 2.083 248 L HA -0.131 4.210 4.340 0.002 0.000 0.209 248 L C 2.233 179.135 176.870 0.054 0.000 1.083 248 L CA 1.245 56.105 54.840 0.033 0.000 0.752 248 L CB -0.286 41.784 42.059 0.019 0.000 0.899 248 L HN 0.205 nan 8.230 nan 0.000 0.433 249 E N -0.899 119.322 120.200 0.034 0.000 2.106 249 E HA -0.171 4.181 4.350 0.002 0.000 0.192 249 E C 2.044 178.691 176.600 0.078 0.000 0.984 249 E CA 1.672 58.098 56.400 0.043 0.000 0.806 249 E CB -0.097 29.610 29.700 0.011 0.000 0.750 249 E HN 0.395 nan 8.360 nan 0.000 0.458 250 T N 0.955 115.540 114.554 0.052 0.000 2.904 250 T HA -0.116 4.236 4.350 0.002 0.000 0.267 250 T C 1.753 176.481 174.700 0.048 0.000 1.059 250 T CA 0.872 62.999 62.100 0.045 0.000 1.137 250 T CB -0.062 68.822 68.868 0.027 0.000 0.879 250 T HN 0.166 nan 8.240 nan 0.000 0.467 251 Q N -0.068 119.764 119.800 0.053 0.000 2.079 251 Q HA -0.121 4.221 4.340 0.002 0.000 0.200 251 Q C 2.217 178.244 176.000 0.046 0.000 0.974 251 Q CA 1.031 56.859 55.803 0.040 0.000 0.840 251 Q CB -0.221 28.540 28.738 0.039 0.000 0.898 251 Q HN 0.602 nan 8.270 nan 0.000 0.430 252 H N 1.073 120.143 119.070 0.000 0.000 2.319 252 H HA -0.138 4.418 4.556 0.000 0.000 0.299 252 H C 2.063 177.392 175.328 0.000 0.000 1.092 252 H CA 1.816 57.865 56.048 0.000 0.000 1.302 252 H CB 0.395 30.157 29.762 0.000 0.000 1.373 252 H HN -0.027 nan 8.280 nan 0.000 0.497 253 K N 0.489 120.950 120.400 0.101 0.000 2.026 253 K HA -0.080 4.241 4.320 0.002 0.000 0.208 253 K C 2.363 178.956 176.600 -0.011 0.000 1.048 253 K CA 1.414 57.731 56.287 0.050 0.000 0.929 253 K CB -0.665 31.871 32.500 0.061 0.000 0.713 253 K HN 0.097 nan 8.250 nan 0.000 0.439 254 V N 1.161 121.069 119.914 -0.010 0.000 2.332 254 V HA -0.259 3.863 4.120 0.002 0.000 0.248 254 V C 2.265 178.331 176.094 -0.046 0.000 1.055 254 V CA 1.849 64.137 62.300 -0.020 0.000 1.038 254 V CB -0.415 31.402 31.823 -0.011 0.000 0.651 254 V HN 0.310 nan 8.190 nan 0.000 0.450 255 L N -0.593 120.581 121.223 -0.082 0.000 2.046 255 L HA -0.198 4.144 4.340 0.002 0.000 0.208 255 L C 2.550 179.350 176.870 -0.117 0.000 1.077 255 L CA 1.717 56.490 54.840 -0.111 0.000 0.747 255 L CB -0.640 41.317 42.059 -0.171 0.000 0.896 255 L HN 0.404 nan 8.230 nan 0.000 0.432 256 E N 0.315 120.431 120.200 -0.141 0.000 2.031 256 E HA -0.217 4.134 4.350 0.002 0.000 0.193 256 E C 2.340 178.912 176.600 -0.047 0.000 0.994 256 E CA 1.110 57.453 56.400 -0.095 0.000 0.800 256 E CB -0.189 29.472 29.700 -0.065 0.000 0.752 256 E HN 0.398 nan 8.360 nan 0.000 0.447 257 L N 0.703 121.906 121.223 -0.033 0.000 2.079 257 L HA -0.196 4.145 4.340 0.002 0.000 0.210 257 L C 2.529 179.386 176.870 -0.021 0.000 1.081 257 L CA 1.184 56.013 54.840 -0.019 0.000 0.752 257 L CB -0.514 41.538 42.059 -0.011 0.000 0.896 257 L HN 0.168 nan 8.230 nan 0.000 0.433 258 T N -0.542 113.995 114.554 -0.028 0.000 2.962 258 T HA -0.073 4.278 4.350 0.002 0.000 0.270 258 T C 1.893 176.578 174.700 -0.025 0.000 1.088 258 T CA 1.071 63.156 62.100 -0.024 0.000 1.127 258 T CB -0.029 68.823 68.868 -0.028 0.000 0.883 258 T HN 0.458 nan 8.240 nan 0.000 0.493 259 A N 1.250 124.052 122.820 -0.031 0.000 1.855 259 A HA 0.031 4.352 4.320 0.002 0.000 0.213 259 A C 2.172 179.745 177.584 -0.018 0.000 1.195 259 A CA 1.286 53.307 52.037 -0.027 0.000 0.610 259 A CB -0.499 18.480 19.000 -0.035 0.000 0.837 259 A HN 0.507 nan 8.150 nan 0.000 0.444 260 E N 0.084 120.274 120.200 -0.016 0.000 2.110 260 E HA -0.236 4.116 4.350 0.002 0.000 0.193 260 E C 2.009 178.605 176.600 -0.008 0.000 0.988 260 E CA 1.144 57.539 56.400 -0.010 0.000 0.804 260 E CB -0.200 29.496 29.700 -0.007 0.000 0.745 260 E HN 0.632 nan 8.360 nan 0.000 0.458 261 N N 0.799 119.494 118.700 -0.009 0.000 2.104 261 N HA -0.243 4.498 4.740 0.002 0.000 0.190 261 N C 1.752 177.258 175.510 -0.006 0.000 1.024 261 N CA 1.421 54.467 53.050 -0.007 0.000 0.853 261 N CB -0.055 38.427 38.487 -0.008 0.000 1.008 261 N HN 0.292 nan 8.380 nan 0.000 0.424 262 E N 0.352 120.547 120.200 -0.008 0.000 2.106 262 E HA -0.153 4.198 4.350 0.002 0.000 0.192 262 E C 2.212 178.809 176.600 -0.006 0.000 0.984 262 E CA 0.484 56.880 56.400 -0.007 0.000 0.806 262 E CB 0.046 29.740 29.700 -0.009 0.000 0.750 262 E HN 0.316 nan 8.360 nan 0.000 0.458 263 R N 0.473 120.969 120.500 -0.006 0.000 2.062 263 R HA -0.125 4.216 4.340 0.002 0.000 0.231 263 R C 2.368 178.667 176.300 -0.002 0.000 1.136 263 R CA 1.140 57.237 56.100 -0.004 0.000 0.948 263 R CB -0.285 30.012 30.300 -0.004 0.000 0.845 263 R HN 0.171 nan 8.270 nan 0.000 0.430 264 L N 0.860 122.082 121.223 -0.002 0.000 2.079 264 L HA -0.219 4.122 4.340 0.002 0.000 0.210 264 L C 2.877 179.747 176.870 -0.001 0.000 1.081 264 L CA 1.127 55.967 54.840 -0.001 0.000 0.752 264 L CB -0.493 41.566 42.059 -0.001 0.000 0.896 264 L HN 0.346 nan 8.230 nan 0.000 0.433 265 Q N 0.199 119.998 119.800 -0.001 0.000 2.050 265 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 265 Q C 2.262 178.262 176.000 -0.000 0.000 0.980 265 Q CA 1.426 57.228 55.803 -0.001 0.000 0.840 265 Q CB -0.017 28.719 28.738 -0.002 0.000 0.898 265 Q HN 0.345 nan 8.270 nan 0.000 0.424 266 K N 0.620 121.020 120.400 -0.001 0.000 2.057 266 K HA -0.140 4.182 4.320 0.002 0.000 0.207 266 K C 2.015 178.615 176.600 0.001 0.000 1.049 266 K CA 0.976 57.263 56.287 -0.000 0.000 0.931 266 K CB -0.291 32.208 32.500 -0.001 0.000 0.714 266 K HN 0.173 nan 8.250 nan 0.000 0.440 267 K N 0.958 121.358 120.400 0.001 0.000 2.026 267 K HA -0.102 4.219 4.320 0.002 0.000 0.208 267 K C 2.094 178.696 176.600 0.003 0.000 1.048 267 K CA 1.094 57.382 56.287 0.002 0.000 0.929 267 K CB -0.041 32.460 32.500 0.002 0.000 0.713 267 K HN -0.149 nan 8.250 nan 0.000 0.439 268 V N 1.694 121.609 119.914 0.002 0.000 2.332 268 V HA -0.251 3.871 4.120 0.002 0.000 0.248 268 V C 1.982 178.078 176.094 0.004 0.000 1.055 268 V CA 1.995 64.297 62.300 0.003 0.000 1.038 268 V CB -0.388 31.437 31.823 0.002 0.000 0.651 268 V HN 0.410 nan 8.190 nan 0.000 0.450 269 E N -0.890 119.312 120.200 0.003 0.000 2.106 269 E HA -0.242 4.110 4.350 0.002 0.000 0.192 269 E C 2.319 178.921 176.600 0.004 0.000 0.984 269 E CA 1.025 57.427 56.400 0.003 0.000 0.806 269 E CB -0.111 29.590 29.700 0.002 0.000 0.750 269 E HN 0.556 nan 8.360 nan 0.000 0.458 270 Q N 0.697 120.499 119.800 0.003 0.000 2.016 270 Q HA -0.160 4.182 4.340 0.002 0.000 0.200 270 Q C 2.293 178.296 176.000 0.005 0.000 0.978 270 Q CA 1.096 56.901 55.803 0.004 0.000 0.833 270 Q CB -0.048 28.692 28.738 0.003 0.000 0.895 270 Q HN 0.316 nan 8.270 nan 0.000 0.427 271 L N 0.393 121.620 121.223 0.006 0.000 2.131 271 L HA -0.160 4.182 4.340 0.002 0.000 0.210 271 L C 2.531 179.407 176.870 0.010 0.000 1.092 271 L CA 0.895 55.740 54.840 0.008 0.000 0.759 271 L CB -0.304 41.760 42.059 0.008 0.000 0.903 271 L HN 0.107 nan 8.230 nan 0.000 0.435 272 S N -0.416 115.289 115.700 0.009 0.000 2.368 272 S HA -0.116 4.356 4.470 0.002 0.000 0.224 272 S C 2.074 176.680 174.600 0.011 0.000 1.029 272 S CA 1.033 59.239 58.200 0.010 0.000 0.988 272 S CB -0.149 63.055 63.200 0.008 0.000 0.838 272 S HN 0.386 nan 8.310 nan 0.000 0.462 273 R N 0.922 121.427 120.500 0.008 0.000 2.075 273 R HA -0.037 4.305 4.340 0.002 0.000 0.232 273 R C 2.449 178.755 176.300 0.009 0.000 1.126 273 R CA 1.203 57.307 56.100 0.008 0.000 0.963 273 R CB -0.252 30.050 30.300 0.005 0.000 0.858 273 R HN 0.513 nan 8.270 nan 0.000 0.435 274 E N 0.923 121.129 120.200 0.010 0.000 2.051 274 E HA -0.212 4.140 4.350 0.002 0.000 0.192 274 E C 1.947 178.558 176.600 0.019 0.000 0.991 274 E CA 0.976 57.383 56.400 0.011 0.000 0.799 274 E CB 0.014 29.721 29.700 0.011 0.000 0.748 274 E HN 0.102 nan 8.360 nan 0.000 0.449 275 L N 0.520 121.757 121.223 0.023 0.000 2.083 275 L HA -0.127 4.215 4.340 0.002 0.000 0.209 275 L C 2.394 179.287 176.870 0.037 0.000 1.083 275 L CA 1.984 56.844 54.840 0.033 0.000 0.752 275 L CB -0.742 41.334 42.059 0.028 0.000 0.899 275 L HN 0.056 nan 8.230 nan 0.000 0.433 276 S N -1.535 114.181 115.700 0.026 0.000 2.370 276 S HA -0.215 4.257 4.470 0.002 0.000 0.226 276 S C 1.920 176.536 174.600 0.025 0.000 1.033 276 S CA 1.950 60.165 58.200 0.025 0.000 1.011 276 S CB -0.425 62.785 63.200 0.016 0.000 0.852 276 S HN 0.673 nan 8.310 nan 0.000 0.457 277 T N 2.517 117.081 114.554 0.017 0.000 2.777 277 T HA 0.047 4.399 4.350 0.002 0.000 0.266 277 T C 1.731 176.435 174.700 0.006 0.000 1.040 277 T CA 1.295 63.399 62.100 0.006 0.000 1.141 277 T CB -0.352 68.515 68.868 -0.003 0.000 0.868 277 T HN 0.299 nan 8.240 nan 0.000 0.444 278 L N 0.399 121.637 121.223 0.025 0.000 2.042 278 L HA -0.123 4.218 4.340 0.002 0.000 0.210 278 L C 2.894 179.833 176.870 0.115 0.000 1.076 278 L CA 1.497 56.363 54.840 0.044 0.000 0.749 278 L CB -0.437 41.678 42.059 0.092 0.000 0.893 278 L HN 0.176 nan 8.230 nan 0.000 0.432 279 R N -0.313 120.265 120.500 0.130 0.000 2.081 279 R HA -0.127 4.215 4.340 0.002 0.000 0.235 279 R C 2.045 178.420 176.300 0.125 0.000 1.131 279 R CA 1.324 57.524 56.100 0.167 0.000 0.960 279 R CB -0.447 29.913 30.300 0.099 0.000 0.856 279 R HN 0.386 nan 8.270 nan 0.000 0.436 280 N N 1.054 119.790 118.700 0.060 0.000 2.348 280 N HA -0.161 4.581 4.740 0.002 0.000 0.185 280 N C 1.689 177.203 175.510 0.006 0.000 1.019 280 N CA 0.816 53.885 53.050 0.032 0.000 0.880 280 N CB -0.070 38.424 38.487 0.012 0.000 0.965 280 N HN 0.251 nan 8.380 nan 0.000 0.437 281 L N -0.637 120.563 121.223 -0.039 0.000 2.005 281 L HA -0.076 4.266 4.340 0.002 0.000 0.207 281 L C 1.679 178.458 176.870 -0.152 0.000 1.072 281 L CA 1.209 55.957 54.840 -0.153 0.000 0.744 281 L CB -0.260 41.617 42.059 -0.304 0.000 0.895 281 L HN 0.013 nan 8.230 nan 0.000 0.433 282 F N 0.157 120.107 119.950 -0.000 0.000 2.293 282 F HA -0.134 4.394 4.527 0.002 0.000 0.300 282 F C 1.707 177.506 175.800 -0.000 0.000 1.086 282 F CA 0.779 58.779 58.000 -0.000 0.000 1.375 282 F CB -0.085 38.915 39.000 -0.000 0.000 1.045 282 F HN -0.066 nan 8.300 nan 0.000 0.516 283 K N 1.042 121.543 120.400 0.169 0.000 3.225 283 K HA -0.027 4.294 4.320 0.002 0.000 0.282 283 K C 0.840 177.476 176.600 0.060 0.000 1.060 283 K CA -0.005 56.342 56.287 0.099 0.000 1.186 283 K CB 0.002 32.545 32.500 0.071 0.000 1.214 283 K HN 0.312 nan 8.250 nan 0.000 0.428 284 Q N 0.029 119.865 119.800 0.060 0.000 2.363 284 Q HA 0.159 4.500 4.340 0.002 0.000 0.192 284 Q C 0.719 176.739 176.000 0.034 0.000 0.994 284 Q CA 0.050 55.871 55.803 0.031 0.000 0.848 284 Q CB -0.186 28.558 28.738 0.010 0.000 0.987 284 Q HN 0.172 nan 8.270 nan 0.000 0.559 285 L N 0.000 121.248 121.223 0.042 0.000 0.000 285 L HA 0.000 4.341 4.340 0.002 0.000 0.000 285 L CA 0.000 54.862 54.840 0.037 0.000 0.000 285 L CB 0.000 42.084 42.059 0.042 0.000 0.000 285 L HN 0.000 nan 8.230 nan 0.000 0.000