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_A 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 0.849 120.649 119.800 0.000 0.000 2.230 227 Q HA 0.216 4.558 4.340 0.003 0.000 0.202 227 Q C 1.567 177.567 176.000 0.001 0.000 0.963 227 Q CA 1.066 56.869 55.803 0.000 0.000 0.866 227 Q CB 0.116 28.855 28.738 0.000 0.000 0.931 227 Q HN 0.289 nan 8.270 nan 0.000 0.452 228 L N -0.316 120.907 121.223 0.001 0.000 2.156 228 L HA -0.048 4.294 4.340 0.003 0.000 0.208 228 L C 1.917 178.788 176.870 0.001 0.000 1.095 228 L CA 0.941 55.782 54.840 0.001 0.000 0.770 228 L CB -0.245 41.814 42.059 0.001 0.000 0.914 228 L HN 0.408 nan 8.230 nan 0.000 0.439 229 L N -1.233 119.990 121.223 0.000 0.000 2.156 229 L HA -0.074 4.268 4.340 0.003 0.000 0.208 229 L C 2.445 179.315 176.870 0.000 0.000 1.095 229 L CA 1.378 56.218 54.840 0.000 0.000 0.770 229 L CB -0.522 41.536 42.059 -0.000 0.000 0.914 229 L HN 0.078 nan 8.230 nan 0.000 0.439 230 R N -0.423 120.077 120.500 0.000 0.000 2.148 230 R HA 0.044 4.386 4.340 0.003 0.000 0.223 230 R C 2.023 178.323 176.300 0.000 0.000 1.088 230 R CA 0.787 56.887 56.100 -0.000 0.000 0.985 230 R CB -0.651 29.649 30.300 -0.000 0.000 0.880 230 R HN 0.369 nan 8.270 nan 0.000 0.451 231 L N 0.396 121.620 121.223 0.001 0.000 2.249 231 L HA 0.020 4.362 4.340 0.003 0.000 0.207 231 L C 2.138 179.010 176.870 0.002 0.000 1.090 231 L CA 1.113 55.954 54.840 0.001 0.000 0.802 231 L CB -0.463 41.597 42.059 0.002 0.000 0.947 231 L HN 0.108 nan 8.230 nan 0.000 0.453 232 K N -0.308 120.093 120.400 0.002 0.000 2.103 232 K HA -0.210 4.112 4.320 0.003 0.000 0.204 232 K C 2.023 178.624 176.600 0.002 0.000 1.052 232 K CA 1.115 57.404 56.287 0.002 0.000 0.945 232 K CB 0.216 32.717 32.500 0.002 0.000 0.722 232 K HN 0.233 nan 8.250 nan 0.000 0.443 233 Q N 0.522 120.323 119.800 0.001 0.000 2.046 233 Q HA -0.177 4.165 4.340 0.003 0.000 0.200 233 Q C 2.142 178.142 176.000 0.001 0.000 0.975 233 Q CA 1.653 57.457 55.803 0.000 0.000 0.836 233 Q CB -0.057 28.681 28.738 -0.001 0.000 0.896 233 Q HN 0.295 nan 8.270 nan 0.000 0.428 234 M N 0.469 120.069 119.600 0.001 0.000 2.082 234 M HA -0.263 4.219 4.480 0.003 0.000 0.258 234 M C 1.293 177.595 176.300 0.003 0.000 1.069 234 M CA 1.919 57.219 55.300 0.002 0.000 1.102 234 M CB -0.145 32.456 32.600 0.002 0.000 1.336 234 M HN 0.232 nan 8.290 nan 0.000 0.404 235 N N -0.068 118.635 118.700 0.004 0.000 2.104 235 N HA -0.142 4.600 4.740 0.003 0.000 0.190 235 N C 1.580 177.094 175.510 0.007 0.000 1.024 235 N CA 1.629 54.682 53.050 0.006 0.000 0.853 235 N CB -0.731 37.759 38.487 0.005 0.000 1.008 235 N HN 0.265 nan 8.380 nan 0.000 0.424 236 V N 1.407 121.324 119.914 0.005 0.000 2.343 236 V HA -0.203 3.919 4.120 0.003 0.000 0.247 236 V C 2.333 178.431 176.094 0.007 0.000 1.051 236 V CA 1.443 63.746 62.300 0.006 0.000 1.036 236 V CB -0.431 31.394 31.823 0.003 0.000 0.654 236 V HN 0.325 nan 8.190 nan 0.000 0.451 237 Q N -0.311 119.491 119.800 0.004 0.000 2.084 237 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 237 Q C 2.306 178.311 176.000 0.008 0.000 0.978 237 Q CA 1.526 57.331 55.803 0.003 0.000 0.844 237 Q CB -0.450 28.287 28.738 -0.001 0.000 0.898 237 Q HN 0.562 nan 8.270 nan 0.000 0.426 238 L N 0.149 121.378 121.223 0.010 0.000 2.017 238 L HA -0.170 4.172 4.340 0.003 0.000 0.208 238 L C 2.523 179.406 176.870 0.023 0.000 1.073 238 L CA 1.206 56.056 54.840 0.016 0.000 0.745 238 L CB -0.787 41.280 42.059 0.013 0.000 0.894 238 L HN 0.120 nan 8.230 nan 0.000 0.432 239 A N 0.120 122.952 122.820 0.020 0.000 1.933 239 A HA -0.165 4.157 4.320 0.003 0.000 0.218 239 A C 2.544 180.147 177.584 0.033 0.000 1.175 239 A CA 1.755 53.806 52.037 0.024 0.000 0.628 239 A CB -0.674 18.337 19.000 0.018 0.000 0.814 239 A HN 0.414 nan 8.150 nan 0.000 0.444 240 A N -0.167 122.671 122.820 0.029 0.000 1.933 240 A HA -0.145 4.177 4.320 0.003 0.000 0.218 240 A C 2.071 179.694 177.584 0.064 0.000 1.175 240 A CA 2.334 54.393 52.037 0.038 0.000 0.628 240 A CB -0.373 18.639 19.000 0.019 0.000 0.814 240 A HN 0.451 nan 8.150 nan 0.000 0.444 241 K N 0.379 120.812 120.400 0.054 0.000 2.057 241 K HA 0.011 4.333 4.320 0.003 0.000 0.206 241 K C 1.589 178.257 176.600 0.113 0.000 1.050 241 K CA 1.513 57.847 56.287 0.079 0.000 0.935 241 K CB -0.641 31.886 32.500 0.045 0.000 0.715 241 K HN 0.474 nan 8.250 nan 0.000 0.439 242 I N 0.883 121.498 120.570 0.076 0.000 2.151 242 I HA -0.364 3.808 4.170 0.003 0.000 0.243 242 I C 2.315 178.479 176.117 0.078 0.000 1.080 242 I CA 1.312 62.652 61.300 0.066 0.000 1.339 242 I CB -0.318 37.708 38.000 0.043 0.000 1.039 242 I HN 0.300 nan 8.210 nan 0.000 0.409 243 Q N -0.365 119.485 119.800 0.084 0.000 2.050 243 Q HA -0.272 4.070 4.340 0.003 0.000 0.202 243 Q C 2.139 178.210 176.000 0.119 0.000 0.980 243 Q CA 1.867 57.722 55.803 0.086 0.000 0.840 243 Q CB -0.785 27.995 28.738 0.071 0.000 0.898 243 Q HN 0.612 nan 8.270 nan 0.000 0.424 244 H N 0.612 119.719 119.070 0.061 0.000 2.319 244 H HA -0.069 4.488 4.556 0.002 0.000 0.299 244 H C 2.048 177.452 175.328 0.126 0.000 1.092 244 H CA 1.728 57.828 56.048 0.088 0.000 1.302 244 H CB -0.184 29.611 29.762 0.055 0.000 1.373 244 H HN 0.104 nan 8.280 nan 0.000 0.497 245 L N -0.062 121.225 121.223 0.107 0.000 2.093 245 L HA -0.133 4.209 4.340 0.003 0.000 0.208 245 L C 2.465 179.329 176.870 -0.010 0.000 1.085 245 L CA 1.490 56.356 54.840 0.044 0.000 0.755 245 L CB -0.354 41.749 42.059 0.074 0.000 0.904 245 L HN 0.432 nan 8.230 nan 0.000 0.435 246 E N -0.341 119.870 120.200 0.018 0.000 2.077 246 E HA -0.265 4.087 4.350 0.003 0.000 0.193 246 E C 1.979 178.574 176.600 -0.008 0.000 0.989 246 E CA 1.502 57.907 56.400 0.008 0.000 0.800 246 E CB -0.170 29.548 29.700 0.030 0.000 0.746 246 E HN 0.378 nan 8.360 nan 0.000 0.452 247 F N 1.109 120.995 119.950 -0.106 0.000 2.102 247 F HA -0.243 4.285 4.527 0.002 0.000 0.298 247 F C 2.576 178.288 175.800 -0.147 0.000 1.105 247 F CA 1.735 59.661 58.000 -0.123 0.000 1.239 247 F CB -0.450 38.463 39.000 -0.146 0.000 0.991 247 F HN -0.076 nan 8.300 nan 0.000 0.474 248 S N -0.526 115.050 115.700 -0.206 0.000 2.382 248 S HA -0.209 4.263 4.470 0.003 0.000 0.228 248 S C 2.214 176.654 174.600 -0.266 0.000 1.027 248 S CA 1.652 59.687 58.200 -0.274 0.000 0.991 248 S CB -1.173 61.941 63.200 -0.144 0.000 0.823 248 S HN 0.569 nan 8.310 nan 0.000 0.469 249 C N 1.080 120.271 119.300 -0.182 0.000 2.440 249 C HA 0.077 4.539 4.460 0.003 0.000 0.278 249 C C 3.112 177.994 174.990 -0.179 0.000 1.295 249 C CA 0.831 59.767 59.018 -0.138 0.000 1.738 249 C CB -1.648 26.047 27.740 -0.076 0.000 1.987 249 C HN 0.610 nan 8.230 nan 0.000 0.492 250 S N 0.228 115.786 115.700 -0.236 0.000 2.368 250 S HA -0.173 4.299 4.470 0.003 0.000 0.225 250 S C 1.996 176.405 174.600 -0.319 0.000 1.030 250 S CA 1.140 59.195 58.200 -0.242 0.000 0.999 250 S CB -0.352 62.702 63.200 -0.243 0.000 0.844 250 S HN 0.618 nan 8.310 nan 0.000 0.459 251 E N 1.322 121.198 120.200 -0.539 0.000 2.072 251 E HA -0.115 4.237 4.350 0.003 0.000 0.191 251 E C 1.924 178.380 176.600 -0.240 0.000 0.985 251 E CA 0.918 57.043 56.400 -0.459 0.000 0.801 251 E CB -0.047 29.278 29.700 -0.625 0.000 0.750 251 E HN 0.431 nan 8.360 nan 0.000 0.452 252 K N 0.443 120.721 120.400 -0.203 0.000 2.063 252 K HA -0.214 4.108 4.320 0.003 0.000 0.208 252 K C 2.138 178.680 176.600 -0.097 0.000 1.048 252 K CA 1.585 57.801 56.287 -0.118 0.000 0.928 252 K CB -0.133 32.312 32.500 -0.093 0.000 0.713 252 K HN -0.023 nan 8.250 nan 0.000 0.442 253 E N 1.416 121.550 120.200 -0.109 0.000 2.077 253 E HA -0.248 4.104 4.350 0.003 0.000 0.193 253 E C 2.002 178.559 176.600 -0.072 0.000 0.989 253 E CA 1.570 57.922 56.400 -0.081 0.000 0.800 253 E CB -0.064 29.587 29.700 -0.081 0.000 0.746 253 E HN 0.312 nan 8.360 nan 0.000 0.452 254 Q N 0.210 119.956 119.800 -0.091 0.000 2.079 254 Q HA -0.232 4.110 4.340 0.003 0.000 0.200 254 Q C 2.216 178.184 176.000 -0.052 0.000 0.974 254 Q CA 1.803 57.565 55.803 -0.069 0.000 0.840 254 Q CB -0.223 28.468 28.738 -0.078 0.000 0.898 254 Q HN 0.479 nan 8.270 nan 0.000 0.430 255 E N 0.187 120.352 120.200 -0.058 0.000 2.110 255 E HA -0.194 4.158 4.350 0.003 0.000 0.193 255 E C 1.948 178.530 176.600 -0.031 0.000 0.988 255 E CA 1.245 57.621 56.400 -0.039 0.000 0.804 255 E CB -0.128 29.548 29.700 -0.040 0.000 0.745 255 E HN 0.514 nan 8.360 nan 0.000 0.458 256 I N 0.992 121.541 120.570 -0.036 0.000 2.179 256 I HA -0.269 3.903 4.170 0.003 0.000 0.242 256 I C 2.255 178.359 176.117 -0.022 0.000 1.088 256 I CA 1.459 62.742 61.300 -0.027 0.000 1.357 256 I CB -0.272 37.710 38.000 -0.030 0.000 1.051 256 I HN 0.173 nan 8.210 nan 0.000 0.409 257 E N 0.424 120.610 120.200 -0.024 0.000 2.160 257 E HA -0.230 4.122 4.350 0.003 0.000 0.195 257 E C 2.323 178.916 176.600 -0.012 0.000 0.991 257 E CA 1.004 57.393 56.400 -0.018 0.000 0.810 257 E CB -0.064 29.623 29.700 -0.021 0.000 0.742 257 E HN 0.453 nan 8.360 nan 0.000 0.466 258 R N 0.295 120.787 120.500 -0.014 0.000 2.073 258 R HA -0.024 4.318 4.340 0.003 0.000 0.229 258 R C 2.488 178.786 176.300 -0.004 0.000 1.120 258 R CA 0.772 56.867 56.100 -0.007 0.000 0.967 258 R CB -0.241 30.054 30.300 -0.008 0.000 0.862 258 R HN 0.172 nan 8.270 nan 0.000 0.436 259 L N 0.622 121.840 121.223 -0.008 0.000 2.046 259 L HA -0.179 4.163 4.340 0.003 0.000 0.208 259 L C 1.798 178.667 176.870 -0.002 0.000 1.077 259 L CA 1.536 56.373 54.840 -0.006 0.000 0.747 259 L CB -0.566 41.487 42.059 -0.011 0.000 0.896 259 L HN 0.289 nan 8.230 nan 0.000 0.432 260 N N -0.122 118.576 118.700 -0.004 0.000 2.166 260 N HA -0.223 4.519 4.740 0.003 0.000 0.186 260 N C 1.844 177.358 175.510 0.007 0.000 1.019 260 N CA 0.940 53.990 53.050 0.000 0.000 0.856 260 N CB -0.011 38.473 38.487 -0.004 0.000 0.993 260 N HN 0.239 nan 8.380 nan 0.000 0.426 261 K N 0.734 121.137 120.400 0.005 0.000 2.063 261 K HA -0.143 4.179 4.320 0.003 0.000 0.208 261 K C 1.728 178.341 176.600 0.021 0.000 1.048 261 K CA 0.959 57.252 56.287 0.010 0.000 0.928 261 K CB -0.027 32.477 32.500 0.007 0.000 0.713 261 K HN 0.015 nan 8.250 nan 0.000 0.442 262 L N 1.373 122.609 121.223 0.023 0.000 2.017 262 L HA -0.143 4.199 4.340 0.003 0.000 0.208 262 L C 2.163 179.069 176.870 0.060 0.000 1.073 262 L CA 1.482 56.347 54.840 0.041 0.000 0.745 262 L CB -0.618 41.457 42.059 0.026 0.000 0.894 262 L HN 0.236 nan 8.230 nan 0.000 0.432 263 L N -1.351 119.894 121.223 0.036 0.000 2.042 263 L HA -0.248 4.094 4.340 0.003 0.000 0.210 263 L C 2.748 179.652 176.870 0.057 0.000 1.076 263 L CA 1.288 56.153 54.840 0.041 0.000 0.749 263 L CB -0.411 41.658 42.059 0.016 0.000 0.893 263 L HN 0.223 nan 8.230 nan 0.000 0.432 264 R N -0.512 120.011 120.500 0.038 0.000 2.062 264 R HA -0.140 4.202 4.340 0.003 0.000 0.229 264 R C 2.284 178.604 176.300 0.034 0.000 1.128 264 R CA 1.205 57.323 56.100 0.030 0.000 0.960 264 R CB -0.343 29.966 30.300 0.016 0.000 0.855 264 R HN 0.435 nan 8.270 nan 0.000 0.432 265 Q N -0.568 119.254 119.800 0.036 0.000 2.268 265 Q HA -0.163 4.179 4.340 0.003 0.000 0.210 265 Q C 0.870 176.878 176.000 0.013 0.000 0.988 265 Q CA 1.164 56.981 55.803 0.023 0.000 0.883 265 Q CB -0.104 28.651 28.738 0.028 0.000 0.911 265 Q HN 0.362 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 4.558 4.556 0.003 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