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 3l9k_1_W DATA FIRST_RESID 221 DATA SEQUENCE LSEEQKQMII LSENFQRFVV RAGRVIERAL SENVDIYT 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 221 L HA 0.000 nan 4.340 nan 0.000 0.249 221 L C 0.000 176.866 176.870 -0.007 0.000 1.165 221 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 221 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 222 S N 0.132 115.826 115.700 -0.009 0.000 2.598 222 S HA 0.019 4.490 4.470 0.001 0.000 0.256 222 S C 0.849 175.441 174.600 -0.014 0.000 1.350 222 S CA 0.641 58.835 58.200 -0.011 0.000 0.984 222 S CB 1.310 64.503 63.200 -0.011 0.000 0.930 222 S HN 0.327 nan 8.310 nan 0.000 0.577 223 E N 0.648 120.840 120.200 -0.014 0.000 2.014 223 E HA 0.002 4.353 4.350 0.001 0.000 0.190 223 E C 1.874 178.460 176.600 -0.024 0.000 0.980 223 E CA 1.451 57.841 56.400 -0.017 0.000 0.807 223 E CB -0.636 29.056 29.700 -0.013 0.000 0.770 223 E HN 0.756 nan 8.360 nan 0.000 0.451 224 E N 0.421 120.608 120.200 -0.022 0.000 2.333 224 E HA -0.144 4.207 4.350 0.001 0.000 0.198 224 E C 1.941 178.521 176.600 -0.034 0.000 1.007 224 E CA 0.816 57.200 56.400 -0.027 0.000 0.845 224 E CB -0.067 29.620 29.700 -0.021 0.000 0.766 224 E HN 0.380 nan 8.360 nan 0.000 0.507 225 Q N -0.180 119.600 119.800 -0.033 0.000 2.089 225 Q HA -0.001 4.339 4.340 0.001 0.000 0.195 225 Q C 1.931 177.898 176.000 -0.054 0.000 0.963 225 Q CA 0.801 56.582 55.803 -0.037 0.000 0.834 225 Q CB -0.030 28.691 28.738 -0.027 0.000 0.906 225 Q HN 0.140 nan 8.270 nan 0.000 0.452 226 K N 0.597 120.965 120.400 -0.052 0.000 2.107 226 K HA -0.292 4.028 4.320 0.001 0.000 0.211 226 K C 2.174 178.703 176.600 -0.118 0.000 1.049 226 K CA 1.633 57.876 56.287 -0.073 0.000 0.927 226 K CB -0.124 32.347 32.500 -0.049 0.000 0.714 226 K HN 0.040 nan 8.250 nan 0.000 0.452 227 Q N 0.848 120.593 119.800 -0.092 0.000 2.030 227 Q HA -0.106 4.234 4.340 0.001 0.000 0.204 227 Q C 1.980 177.908 176.000 -0.121 0.000 0.986 227 Q CA 1.799 57.540 55.803 -0.102 0.000 0.843 227 Q CB -0.199 28.499 28.738 -0.066 0.000 0.904 227 Q HN 0.296 nan 8.270 nan 0.000 0.420 228 M N -0.529 119.017 119.600 -0.090 0.000 2.106 228 M HA -0.221 4.259 4.480 0.001 0.000 0.259 228 M C 2.097 178.332 176.300 -0.108 0.000 1.068 228 M CA 1.552 56.805 55.300 -0.078 0.000 1.100 228 M CB -0.556 32.013 32.600 -0.051 0.000 1.351 228 M HN 0.262 nan 8.290 nan 0.000 0.404 229 I N 0.100 120.586 120.570 -0.141 0.000 2.163 229 I HA -0.288 3.882 4.170 0.001 0.000 0.240 229 I C 2.307 178.176 176.117 -0.413 0.000 1.081 229 I CA 1.398 62.589 61.300 -0.182 0.000 1.353 229 I CB -0.641 37.268 38.000 -0.151 0.000 1.054 229 I HN 0.243 nan 8.210 nan 0.000 0.407 230 I N 1.039 121.241 120.570 -0.613 0.000 2.300 230 I HA -0.290 3.881 4.170 0.001 0.000 0.252 230 I C 1.758 177.595 176.117 -0.467 0.000 1.119 230 I CA 1.606 62.362 61.300 -0.906 0.000 1.384 230 I CB -0.227 37.473 38.000 -0.500 0.000 1.062 230 I HN 0.267 nan 8.210 nan 0.000 0.426 231 L N 0.174 121.253 121.223 -0.239 0.000 2.791 231 L HA 0.166 4.507 4.340 0.001 0.000 0.239 231 L C 1.096 177.941 176.870 -0.042 0.000 1.203 231 L CA -0.395 54.386 54.840 -0.098 0.000 1.002 231 L CB -0.463 41.554 42.059 -0.069 0.000 1.295 231 L HN 0.216 nan 8.230 nan 0.000 0.504 232 S N -1.221 114.458 115.700 -0.034 0.000 2.671 232 S HA 0.280 4.750 4.470 0.001 0.000 0.272 232 S C 0.652 175.314 174.600 0.102 0.000 1.174 232 S CA -0.525 57.697 58.200 0.036 0.000 1.004 232 S CB 1.430 64.656 63.200 0.043 0.000 1.077 232 S HN 0.238 nan 8.310 nan 0.000 0.553 233 E N -0.415 119.844 120.200 0.098 0.000 2.490 233 E HA 0.168 4.519 4.350 0.001 0.000 0.209 233 E C 1.290 177.963 176.600 0.122 0.000 0.971 233 E CA -0.185 56.276 56.400 0.102 0.000 0.988 233 E CB -0.036 29.703 29.700 0.065 0.000 1.029 233 E HN 0.528 nan 8.360 nan 0.000 0.496 234 N N 0.588 119.368 118.700 0.132 0.000 2.080 234 N HA -0.146 4.595 4.740 0.001 0.000 0.189 234 N C 1.285 176.927 175.510 0.219 0.000 1.036 234 N CA 1.178 54.309 53.050 0.137 0.000 0.846 234 N CB -0.056 38.495 38.487 0.106 0.000 1.015 234 N HN 0.208 nan 8.380 nan 0.000 0.423 235 F N 0.972 120.973 119.950 0.086 0.000 2.179 235 F HA 0.032 4.559 4.527 0.001 0.000 0.292 235 F C 2.615 178.525 175.800 0.183 0.000 1.089 235 F CA 0.808 58.901 58.000 0.155 0.000 1.295 235 F CB -0.358 38.694 39.000 0.087 0.000 1.041 235 F HN 0.041 nan 8.300 nan 0.000 0.487 236 Q N 0.557 120.663 119.800 0.510 0.000 2.173 236 Q HA -0.232 4.109 4.340 0.001 0.000 0.208 236 Q C 1.998 178.083 176.000 0.141 0.000 0.989 236 Q CA 2.048 58.046 55.803 0.324 0.000 0.872 236 Q CB -0.094 28.770 28.738 0.210 0.000 0.909 236 Q HN 0.383 nan 8.270 nan 0.000 0.420 237 R N -1.248 119.327 120.500 0.125 0.000 2.265 237 R HA 0.034 4.375 4.340 0.001 0.000 0.194 237 R C 1.812 178.132 176.300 0.033 0.000 0.931 237 R CA 0.444 56.580 56.100 0.060 0.000 1.032 237 R CB 0.081 30.420 30.300 0.064 0.000 0.980 237 R HN 0.328 nan 8.270 nan 0.000 0.497 238 F N 0.423 120.318 119.950 -0.092 0.000 2.187 238 F HA -0.049 4.479 4.527 0.001 0.000 0.295 238 F C 1.807 177.487 175.800 -0.199 0.000 1.091 238 F CA 0.826 58.741 58.000 -0.142 0.000 1.308 238 F CB -0.336 38.556 39.000 -0.180 0.000 1.030 238 F HN -0.311 nan 8.300 nan 0.000 0.487 239 V N 0.103 119.663 119.914 -0.591 0.000 2.720 239 V HA -0.210 3.911 4.120 0.001 0.000 0.256 239 V C 2.127 177.958 176.094 -0.439 0.000 1.082 239 V CA 1.613 63.501 62.300 -0.686 0.000 1.101 239 V CB -0.186 31.383 31.823 -0.423 0.000 0.693 239 V HN 0.351 nan 8.190 nan 0.000 0.479 240 V N -1.054 118.690 119.914 -0.283 0.000 3.052 240 V HA -0.029 4.091 4.120 0.001 0.000 0.254 240 V C 2.427 178.401 176.094 -0.199 0.000 1.100 240 V CA 1.082 63.275 62.300 -0.178 0.000 1.112 240 V CB -0.359 31.412 31.823 -0.087 0.000 0.738 240 V HN 0.389 nan 8.190 nan 0.000 0.469 241 R N 0.998 121.342 120.500 -0.260 0.000 2.052 241 R HA 0.112 4.453 4.340 0.001 0.000 0.224 241 R C 2.423 178.568 176.300 -0.258 0.000 1.165 241 R CA 1.683 57.657 56.100 -0.209 0.000 0.939 241 R CB -1.308 28.897 30.300 -0.158 0.000 0.834 241 R HN 0.392 nan 8.270 nan 0.000 0.435 242 A N 0.155 122.707 122.820 -0.446 0.000 1.884 242 A HA -0.196 4.125 4.320 0.001 0.000 0.219 242 A C 2.357 179.779 177.584 -0.269 0.000 1.197 242 A CA 2.311 54.111 52.037 -0.396 0.000 0.637 242 A CB -1.719 16.875 19.000 -0.678 0.000 0.827 242 A HN 0.490 nan 8.150 nan 0.000 0.450 243 G N -0.394 108.227 108.800 -0.298 0.000 2.732 243 G HA2 -0.428 3.533 3.960 0.001 0.000 0.222 243 G HA3 -0.428 3.533 3.960 0.001 0.000 0.222 243 G C 1.735 176.559 174.900 -0.125 0.000 1.203 243 G CA 1.877 46.866 45.100 -0.185 0.000 0.780 243 G HN 0.700 nan 8.290 nan 0.000 0.621 244 R N -0.278 120.152 120.500 -0.117 0.000 2.092 244 R HA 0.043 4.384 4.340 0.001 0.000 0.231 244 R C 2.635 178.895 176.300 -0.067 0.000 1.119 244 R CA 1.381 57.434 56.100 -0.078 0.000 0.970 244 R CB -0.393 29.866 30.300 -0.068 0.000 0.864 244 R HN 0.282 nan 8.270 nan 0.000 0.440 245 V N 1.215 121.080 119.914 -0.081 0.000 2.223 245 V HA -0.274 3.847 4.120 0.001 0.000 0.244 245 V C 2.401 178.465 176.094 -0.051 0.000 1.045 245 V CA 2.103 64.366 62.300 -0.061 0.000 1.000 245 V CB -0.401 31.382 31.823 -0.067 0.000 0.635 245 V HN 0.352 nan 8.190 nan 0.000 0.445 246 I N -0.221 120.311 120.570 -0.063 0.000 2.087 246 I HA -0.322 3.849 4.170 0.001 0.000 0.240 246 I C 2.628 178.721 176.117 -0.040 0.000 1.054 246 I CA 1.852 63.122 61.300 -0.050 0.000 1.311 246 I CB -0.513 37.450 38.000 -0.062 0.000 1.024 246 I HN 0.424 nan 8.210 nan 0.000 0.402 247 E N 0.283 120.455 120.200 -0.046 0.000 2.333 247 E HA -0.259 4.092 4.350 0.001 0.000 0.200 247 E C 2.161 178.746 176.600 -0.025 0.000 1.010 247 E CA 1.102 57.480 56.400 -0.037 0.000 0.841 247 E CB -0.063 29.613 29.700 -0.040 0.000 0.757 247 E HN 0.454 nan 8.360 nan 0.000 0.508 248 R N 0.261 120.747 120.500 -0.022 0.000 2.052 248 R HA -0.010 4.330 4.340 0.001 0.000 0.226 248 R C 2.392 178.688 176.300 -0.008 0.000 1.145 248 R CA 1.218 57.311 56.100 -0.011 0.000 0.952 248 R CB -0.548 29.746 30.300 -0.010 0.000 0.847 248 R HN 0.099 nan 8.270 nan 0.000 0.431 249 A N 1.148 123.961 122.820 -0.012 0.000 1.915 249 A HA -0.227 4.094 4.320 0.001 0.000 0.220 249 A C 2.154 179.733 177.584 -0.008 0.000 1.198 249 A CA 1.643 53.675 52.037 -0.009 0.000 0.647 249 A CB -0.933 18.060 19.000 -0.012 0.000 0.825 249 A HN 0.257 nan 8.150 nan 0.000 0.456 250 L N -0.036 121.179 121.223 -0.013 0.000 2.127 250 L HA -0.177 4.164 4.340 0.001 0.000 0.211 250 L C 2.791 179.655 176.870 -0.010 0.000 1.089 250 L CA 1.761 56.592 54.840 -0.014 0.000 0.757 250 L CB -0.354 41.692 42.059 -0.021 0.000 0.899 250 L HN 0.680 nan 8.230 nan 0.000 0.434 251 S N -2.106 113.590 115.700 -0.006 0.000 2.535 251 S HA 0.001 4.471 4.470 0.001 0.000 0.214 251 S C 1.496 176.106 174.600 0.017 0.000 0.980 251 S CA -0.167 58.034 58.200 0.001 0.000 0.907 251 S CB 0.217 63.418 63.200 0.002 0.000 0.790 251 S HN 0.374 nan 8.310 nan 0.000 0.510 252 E N 1.968 122.176 120.200 0.013 0.000 2.047 252 E HA -0.014 4.337 4.350 0.001 0.000 0.191 252 E C 1.003 177.610 176.600 0.013 0.000 0.987 252 E CA 0.952 57.361 56.400 0.015 0.000 0.799 252 E CB -0.126 29.580 29.700 0.009 0.000 0.752 252 E HN 0.477 nan 8.360 nan 0.000 0.449 253 N N 0.265 118.969 118.700 0.007 0.000 2.575 253 N HA -0.019 4.721 4.740 0.001 0.000 0.192 253 N C -0.769 174.744 175.510 0.006 0.000 1.200 253 N CA 0.416 53.469 53.050 0.005 0.000 0.897 253 N CB 0.806 39.293 38.487 0.001 0.000 0.990 253 N HN -0.086 nan 8.380 nan 0.000 0.449 254 V N 0.191 120.111 119.914 0.009 0.000 2.882 254 V HA 0.018 4.138 4.120 0.001 0.000 0.295 254 V C -1.393 174.712 176.094 0.017 0.000 1.273 254 V CA -1.134 61.170 62.300 0.007 0.000 0.949 254 V CB 2.723 34.543 31.823 -0.005 0.000 1.071 254 V HN -0.140 nan 8.190 nan 0.000 0.432 255 D N 3.770 124.186 120.400 0.026 0.000 2.393 255 D HA 0.294 4.935 4.640 0.001 0.000 0.232 255 D C 1.152 177.467 176.300 0.025 0.000 1.192 255 D CA -0.238 53.795 54.000 0.056 0.000 0.882 255 D CB 0.867 41.706 40.800 0.065 0.000 1.038 255 D HN 0.581 nan 8.370 nan 0.000 0.499 256 I N 0.427 120.984 120.570 -0.020 0.000 3.444 256 I HA 0.029 4.200 4.170 0.001 0.000 0.287 256 I C 0.351 176.293 176.117 -0.292 0.000 1.302 256 I CA 0.438 61.629 61.300 -0.182 0.000 1.368 256 I CB -0.242 37.593 38.000 -0.275 0.000 1.048 256 I HN 0.245 nan 8.210 nan 0.000 0.487 257 Y N 1.088 121.386 120.300 -0.004 0.000 2.458 257 Y HA 0.257 4.807 4.550 0.000 0.000 0.254 257 Y C 1.737 177.635 175.900 -0.003 0.000 1.120 257 Y CA -0.072 58.026 58.100 -0.003 0.000 1.282 257 Y CB -0.118 38.340 38.460 -0.003 0.000 1.109 257 Y HN 0.049 nan 8.280 nan 0.000 0.526 258 T N 0.000 114.619 114.554 0.108 0.000 0.000 258 T HA 0.000 4.351 4.350 0.001 0.000 0.000 258 T CA 0.000 62.135 62.100 0.058 0.000 0.000 258 T CB 0.000 68.891 68.868 0.038 0.000 0.000 258 T HN 0.000 nan 8.240 nan 0.000 0.000