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 3a2a_1_C DATA FIRST_RESID 226 DATA SEQUENCE RQLLRLKQMN VQLAAKIQHL EFSCSEKEQE IERLNKLLRQ H 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 226 R HA 0.000 nan 4.340 nan 0.000 0.208 226 R C 0.000 176.300 176.300 0.000 0.000 0.893 226 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 226 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 227 Q N 0.865 120.665 119.800 0.000 0.000 2.230 227 Q HA 0.205 4.544 4.340 -0.001 0.000 0.202 227 Q C 1.597 177.598 176.000 0.001 0.000 0.963 227 Q CA 1.126 56.929 55.803 0.000 0.000 0.866 227 Q CB 0.091 28.829 28.738 0.000 0.000 0.931 227 Q HN 0.289 nan 8.270 nan 0.000 0.452 228 L N -0.298 120.925 121.223 0.001 0.000 2.109 228 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 228 L C 1.939 178.810 176.870 0.001 0.000 1.086 228 L CA 0.999 55.840 54.840 0.001 0.000 0.760 228 L CB -0.261 41.798 42.059 0.001 0.000 0.910 228 L HN 0.414 nan 8.230 nan 0.000 0.437 229 L N -1.314 119.909 121.223 0.000 0.000 2.156 229 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 229 L C 2.435 179.305 176.870 0.000 0.000 1.095 229 L CA 1.348 56.188 54.840 0.000 0.000 0.770 229 L CB -0.515 41.544 42.059 -0.000 0.000 0.914 229 L HN 0.071 nan 8.230 nan 0.000 0.439 230 R N -0.400 120.100 120.500 0.000 0.000 2.148 230 R HA 0.050 4.390 4.340 -0.001 0.000 0.223 230 R C 2.011 178.311 176.300 0.000 0.000 1.088 230 R CA 0.772 56.872 56.100 -0.000 0.000 0.985 230 R CB -0.624 29.676 30.300 -0.000 0.000 0.880 230 R HN 0.370 nan 8.270 nan 0.000 0.451 231 L N 0.387 121.611 121.223 0.001 0.000 2.249 231 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 231 L C 2.142 179.013 176.870 0.002 0.000 1.090 231 L CA 1.113 55.954 54.840 0.002 0.000 0.802 231 L CB -0.465 41.595 42.059 0.002 0.000 0.947 231 L HN 0.107 nan 8.230 nan 0.000 0.453 232 K N -0.298 120.103 120.400 0.002 0.000 2.103 232 K HA -0.208 4.112 4.320 -0.001 0.000 0.204 232 K C 2.022 178.623 176.600 0.002 0.000 1.052 232 K CA 1.097 57.385 56.287 0.002 0.000 0.945 232 K CB 0.219 32.720 32.500 0.002 0.000 0.722 232 K HN 0.228 nan 8.250 nan 0.000 0.443 233 Q N 0.548 120.349 119.800 0.001 0.000 2.016 233 Q HA -0.185 4.154 4.340 -0.001 0.000 0.200 233 Q C 2.143 178.144 176.000 0.001 0.000 0.978 233 Q CA 1.735 57.538 55.803 0.000 0.000 0.833 233 Q CB -0.068 28.670 28.738 -0.001 0.000 0.895 233 Q HN 0.296 nan 8.270 nan 0.000 0.427 234 M N 0.429 120.030 119.600 0.001 0.000 2.082 234 M HA -0.266 4.214 4.480 -0.001 0.000 0.258 234 M C 1.300 177.602 176.300 0.003 0.000 1.069 234 M CA 1.928 57.229 55.300 0.002 0.000 1.102 234 M CB -0.141 32.460 32.600 0.002 0.000 1.336 234 M HN 0.231 nan 8.290 nan 0.000 0.404 235 N N -0.139 118.563 118.700 0.004 0.000 2.166 235 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 235 N C 1.566 177.080 175.510 0.007 0.000 1.019 235 N CA 1.551 54.604 53.050 0.006 0.000 0.856 235 N CB -0.638 37.852 38.487 0.005 0.000 0.993 235 N HN 0.256 nan 8.380 nan 0.000 0.426 236 V N 1.397 121.314 119.914 0.005 0.000 2.343 236 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 236 V C 2.316 178.414 176.094 0.007 0.000 1.051 236 V CA 1.436 63.739 62.300 0.006 0.000 1.036 236 V CB -0.450 31.375 31.823 0.003 0.000 0.654 236 V HN 0.329 nan 8.190 nan 0.000 0.451 237 Q N -0.304 119.498 119.800 0.004 0.000 2.084 237 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 237 Q C 2.293 178.298 176.000 0.008 0.000 0.978 237 Q CA 1.575 57.380 55.803 0.003 0.000 0.844 237 Q CB -0.458 28.279 28.738 -0.001 0.000 0.898 237 Q HN 0.564 nan 8.270 nan 0.000 0.426 238 L N 0.066 121.295 121.223 0.010 0.000 2.017 238 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 238 L C 2.523 179.406 176.870 0.023 0.000 1.073 238 L CA 1.121 55.970 54.840 0.016 0.000 0.745 238 L CB -0.773 41.294 42.059 0.013 0.000 0.894 238 L HN 0.118 nan 8.230 nan 0.000 0.432 239 A N 0.156 122.988 122.820 0.020 0.000 1.940 239 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 239 A C 2.530 180.134 177.584 0.033 0.000 1.176 239 A CA 1.799 53.850 52.037 0.024 0.000 0.631 239 A CB -0.659 18.352 19.000 0.018 0.000 0.814 239 A HN 0.421 nan 8.150 nan 0.000 0.446 240 A N -0.208 122.630 122.820 0.029 0.000 1.898 240 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 240 A C 2.070 179.692 177.584 0.064 0.000 1.181 240 A CA 2.289 54.349 52.037 0.037 0.000 0.620 240 A CB -0.369 18.642 19.000 0.018 0.000 0.819 240 A HN 0.447 nan 8.150 nan 0.000 0.442 241 K N 0.378 120.810 120.400 0.054 0.000 2.057 241 K HA 0.009 4.329 4.320 -0.001 0.000 0.206 241 K C 1.584 178.252 176.600 0.112 0.000 1.050 241 K CA 1.512 57.847 56.287 0.079 0.000 0.935 241 K CB -0.631 31.897 32.500 0.046 0.000 0.715 241 K HN 0.476 nan 8.250 nan 0.000 0.439 242 I N 0.833 121.448 120.570 0.076 0.000 2.151 242 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 242 I C 2.307 178.472 176.117 0.079 0.000 1.080 242 I CA 1.253 62.593 61.300 0.066 0.000 1.339 242 I CB -0.305 37.722 38.000 0.044 0.000 1.039 242 I HN 0.290 nan 8.210 nan 0.000 0.409 243 Q N -0.325 119.527 119.800 0.085 0.000 2.050 243 Q HA -0.279 4.061 4.340 -0.001 0.000 0.202 243 Q C 2.141 178.215 176.000 0.124 0.000 0.980 243 Q CA 1.905 57.761 55.803 0.089 0.000 0.840 243 Q CB -0.803 27.979 28.738 0.074 0.000 0.898 243 Q HN 0.610 nan 8.270 nan 0.000 0.424 244 H N 0.570 119.678 119.070 0.063 0.000 2.319 244 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 244 H C 2.054 177.458 175.328 0.127 0.000 1.092 244 H CA 1.736 57.838 56.048 0.090 0.000 1.302 244 H CB -0.200 29.597 29.762 0.057 0.000 1.373 244 H HN 0.107 nan 8.280 nan 0.000 0.497 245 L N -0.022 121.266 121.223 0.108 0.000 2.083 245 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 245 L C 2.463 179.325 176.870 -0.014 0.000 1.083 245 L CA 1.527 56.391 54.840 0.040 0.000 0.752 245 L CB -0.371 41.731 42.059 0.072 0.000 0.899 245 L HN 0.444 nan 8.230 nan 0.000 0.433 246 E N -0.340 119.870 120.200 0.017 0.000 2.051 246 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 246 E C 1.985 178.578 176.600 -0.011 0.000 0.991 246 E CA 1.502 57.906 56.400 0.006 0.000 0.799 246 E CB -0.180 29.538 29.700 0.030 0.000 0.748 246 E HN 0.378 nan 8.360 nan 0.000 0.449 247 F N 1.157 121.045 119.950 -0.104 0.000 2.102 247 F HA -0.248 4.279 4.527 0.000 0.000 0.298 247 F C 2.578 178.290 175.800 -0.147 0.000 1.105 247 F CA 1.759 59.685 58.000 -0.122 0.000 1.239 247 F CB -0.444 38.470 39.000 -0.143 0.000 0.991 247 F HN -0.077 nan 8.300 nan 0.000 0.474 248 S N -0.598 114.965 115.700 -0.228 0.000 2.383 248 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 248 S C 2.204 176.636 174.600 -0.280 0.000 1.026 248 S CA 1.599 59.624 58.200 -0.293 0.000 0.981 248 S CB -1.156 61.950 63.200 -0.158 0.000 0.818 248 S HN 0.564 nan 8.310 nan 0.000 0.472 249 C N 1.063 120.248 119.300 -0.193 0.000 2.440 249 C HA 0.089 4.549 4.460 -0.001 0.000 0.278 249 C C 3.110 177.989 174.990 -0.185 0.000 1.295 249 C CA 0.805 59.737 59.018 -0.144 0.000 1.738 249 C CB -1.614 26.078 27.740 -0.081 0.000 1.987 249 C HN 0.609 nan 8.230 nan 0.000 0.492 250 S N 0.275 115.830 115.700 -0.242 0.000 2.368 250 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 250 S C 1.991 176.395 174.600 -0.327 0.000 1.030 250 S CA 1.178 59.229 58.200 -0.248 0.000 0.999 250 S CB -0.357 62.694 63.200 -0.249 0.000 0.844 250 S HN 0.618 nan 8.310 nan 0.000 0.459 251 E N 1.312 121.178 120.200 -0.556 0.000 2.077 251 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 251 E C 1.948 178.401 176.600 -0.245 0.000 0.989 251 E CA 0.948 57.066 56.400 -0.470 0.000 0.800 251 E CB -0.064 29.255 29.700 -0.635 0.000 0.746 251 E HN 0.431 nan 8.360 nan 0.000 0.452 252 K N 0.430 120.705 120.400 -0.209 0.000 2.063 252 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 252 K C 2.147 178.687 176.600 -0.099 0.000 1.048 252 K CA 1.647 57.861 56.287 -0.121 0.000 0.928 252 K CB -0.144 32.298 32.500 -0.096 0.000 0.713 252 K HN -0.011 nan 8.250 nan 0.000 0.442 253 E N 1.370 121.503 120.200 -0.111 0.000 2.077 253 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 253 E C 2.009 178.565 176.600 -0.073 0.000 0.989 253 E CA 1.556 57.907 56.400 -0.082 0.000 0.800 253 E CB -0.063 29.587 29.700 -0.082 0.000 0.746 253 E HN 0.313 nan 8.360 nan 0.000 0.452 254 Q N 0.233 119.978 119.800 -0.092 0.000 2.079 254 Q HA -0.233 4.106 4.340 -0.001 0.000 0.200 254 Q C 2.212 178.181 176.000 -0.052 0.000 0.974 254 Q CA 1.789 57.551 55.803 -0.069 0.000 0.840 254 Q CB -0.217 28.474 28.738 -0.077 0.000 0.898 254 Q HN 0.481 nan 8.270 nan 0.000 0.430 255 E N 0.181 120.346 120.200 -0.059 0.000 2.110 255 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 255 E C 1.943 178.524 176.600 -0.032 0.000 0.988 255 E CA 1.263 57.639 56.400 -0.040 0.000 0.804 255 E CB -0.122 29.554 29.700 -0.040 0.000 0.745 255 E HN 0.513 nan 8.360 nan 0.000 0.458 256 I N 0.972 121.520 120.570 -0.036 0.000 2.179 256 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 256 I C 2.253 178.357 176.117 -0.022 0.000 1.088 256 I CA 1.432 62.715 61.300 -0.028 0.000 1.357 256 I CB -0.269 37.713 38.000 -0.031 0.000 1.051 256 I HN 0.167 nan 8.210 nan 0.000 0.409 257 E N 0.482 120.668 120.200 -0.025 0.000 2.118 257 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 257 E C 2.321 178.913 176.600 -0.012 0.000 0.992 257 E CA 1.076 57.465 56.400 -0.018 0.000 0.804 257 E CB -0.091 29.597 29.700 -0.021 0.000 0.741 257 E HN 0.461 nan 8.360 nan 0.000 0.458 258 R N 0.313 120.805 120.500 -0.014 0.000 2.073 258 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 258 R C 2.490 178.788 176.300 -0.004 0.000 1.120 258 R CA 0.781 56.876 56.100 -0.007 0.000 0.967 258 R CB -0.244 30.051 30.300 -0.008 0.000 0.862 258 R HN 0.176 nan 8.270 nan 0.000 0.436 259 L N 0.574 121.792 121.223 -0.008 0.000 2.056 259 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 259 L C 1.781 178.649 176.870 -0.003 0.000 1.078 259 L CA 1.503 56.338 54.840 -0.007 0.000 0.749 259 L CB -0.526 41.526 42.059 -0.012 0.000 0.901 259 L HN 0.287 nan 8.230 nan 0.000 0.433 260 N N -0.161 118.537 118.700 -0.004 0.000 2.188 260 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 260 N C 1.845 177.359 175.510 0.006 0.000 1.018 260 N CA 0.825 53.875 53.050 0.000 0.000 0.858 260 N CB 0.022 38.507 38.487 -0.004 0.000 0.989 260 N HN 0.231 nan 8.380 nan 0.000 0.426 261 K N 0.775 121.178 120.400 0.005 0.000 2.032 261 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 261 K C 1.724 178.336 176.600 0.021 0.000 1.048 261 K CA 0.981 57.274 56.287 0.010 0.000 0.927 261 K CB -0.034 32.470 32.500 0.007 0.000 0.712 261 K HN 0.011 nan 8.250 nan 0.000 0.441 262 L N 1.422 122.659 121.223 0.023 0.000 2.012 262 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 262 L C 2.190 179.096 176.870 0.060 0.000 1.073 262 L CA 1.493 56.357 54.840 0.041 0.000 0.748 262 L CB -0.659 41.415 42.059 0.024 0.000 0.891 262 L HN 0.247 nan 8.230 nan 0.000 0.431 263 L N -1.385 119.860 121.223 0.036 0.000 2.046 263 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 263 L C 2.753 179.657 176.870 0.056 0.000 1.077 263 L CA 1.261 56.125 54.840 0.041 0.000 0.747 263 L CB -0.385 41.684 42.059 0.017 0.000 0.896 263 L HN 0.221 nan 8.230 nan 0.000 0.432 264 R N -0.491 120.032 120.500 0.038 0.000 2.062 264 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 264 R C 2.273 178.593 176.300 0.034 0.000 1.136 264 R CA 1.277 57.395 56.100 0.029 0.000 0.948 264 R CB -0.375 29.934 30.300 0.016 0.000 0.845 264 R HN 0.434 nan 8.270 nan 0.000 0.430 265 Q N -0.568 119.253 119.800 0.036 0.000 2.268 265 Q HA -0.165 4.174 4.340 -0.001 0.000 0.210 265 Q C 0.888 176.896 176.000 0.015 0.000 0.988 265 Q CA 1.180 56.998 55.803 0.024 0.000 0.883 265 Q CB -0.114 28.642 28.738 0.030 0.000 0.911 265 Q HN 0.365 nan 8.270 nan 0.000 0.430 266 H N 0.000 119.068 119.070 -0.003 0.000 0.000 266 H HA 0.000 4.555 4.556 -0.001 0.000 0.000 266 H CA 0.000 56.047 56.048 -0.002 0.000 0.000 266 H CB 0.000 29.761 29.762 -0.002 0.000 0.000 266 H HN 0.000 nan 8.280 nan 0.000 0.000