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 2efa_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 1 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 1 F C 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N -1.146 118.529 119.914 -0.398 0.000 3.174 2 V HA -0.134 3.638 4.120 -0.580 0.000 0.254 2 V C -1.163 174.799 176.094 -0.219 0.000 1.120 2 V CA 1.279 63.276 62.300 -0.504 0.000 1.114 2 V CB 0.378 31.849 31.823 -0.587 0.000 0.756 2 V HN -0.354 7.705 8.190 -0.218 0.000 0.467 3 N N 3.214 121.841 118.700 -0.122 0.000 2.767 3 N HA 0.112 4.783 4.740 -0.115 0.000 0.238 3 N C -1.645 173.830 175.510 -0.058 0.000 1.083 3 N CA 0.149 53.146 53.050 -0.089 0.000 0.964 3 N CB -0.934 37.516 38.487 -0.062 0.000 1.252 3 N HN -0.116 8.177 8.380 -0.084 0.036 0.512 4 Q N 0.600 120.351 119.800 -0.081 0.000 2.943 4 Q HA 0.034 4.339 4.340 -0.057 0.000 0.305 4 Q C -2.069 173.888 176.000 -0.072 0.000 0.873 4 Q CA -0.954 54.823 55.803 -0.044 0.000 0.773 4 Q CB 1.463 30.226 28.738 0.040 0.000 1.501 4 Q HN -0.258 7.944 8.270 -0.113 0.000 0.442 5 H N 0.314 119.396 119.070 0.019 0.000 2.819 5 H HA 0.095 4.655 4.556 0.006 0.000 0.303 5 H C -0.979 174.371 175.328 0.037 0.000 1.058 5 H CA 0.585 56.643 56.048 0.017 0.000 1.471 5 H CB 0.421 30.192 29.762 0.015 0.000 1.480 5 H HN 0.159 8.552 8.280 0.188 0.000 0.517 6 L N 5.881 127.173 121.223 0.116 0.000 2.318 6 L HA 0.245 4.680 4.340 0.158 0.000 0.277 6 L C -1.211 175.703 176.870 0.073 0.000 1.008 6 L CA -0.902 53.998 54.840 0.101 0.000 0.846 6 L CB 0.933 43.017 42.059 0.042 0.000 1.220 6 L HN 0.095 8.378 8.230 0.087 0.000 0.423 7 C N 2.270 121.588 119.300 0.030 0.000 2.634 7 C HA 0.338 4.825 4.460 0.043 0.000 0.313 7 C C 0.333 175.279 174.990 -0.073 0.000 1.198 7 C CA -1.271 57.741 59.018 -0.010 0.000 1.605 7 C CB 2.868 30.586 27.740 -0.036 0.000 2.196 7 C HN 0.594 8.829 8.230 0.009 0.000 0.486 8 G N 4.164 112.954 108.800 -0.017 0.000 2.596 8 G HA2 -0.430 3.536 3.960 0.009 0.000 0.304 8 G HA3 -0.430 3.488 3.960 -0.070 0.000 0.304 8 G C 1.010 175.852 174.900 -0.097 0.000 1.189 8 G CA 1.842 46.914 45.100 -0.046 0.000 0.986 8 G HN 0.377 8.699 8.290 0.055 0.000 0.548 9 S N 4.381 120.061 115.700 -0.034 0.000 2.453 9 S HA -0.136 4.283 4.470 -0.085 0.000 0.231 9 S C 2.131 176.792 174.600 0.101 0.000 1.005 9 S CA 2.698 60.903 58.200 0.008 0.000 0.949 9 S CB -0.657 62.582 63.200 0.066 0.000 0.774 9 S HN 0.462 8.754 8.310 -0.029 0.000 0.510 10 H N 2.845 121.883 119.070 -0.053 0.000 2.389 10 H HA -0.185 4.365 4.556 -0.010 0.000 0.299 10 H C 2.070 177.368 175.328 -0.051 0.000 1.081 10 H CA 2.436 58.468 56.048 -0.026 0.000 1.345 10 H CB 0.100 29.862 29.762 0.000 0.000 1.393 10 H HN -0.504 7.864 8.280 0.212 0.039 0.520 11 L N -0.946 120.304 121.223 0.045 0.000 2.270 11 L HA -0.104 4.212 4.340 -0.040 0.000 0.210 11 L C 1.156 177.919 176.870 -0.178 0.000 1.104 11 L CA 2.327 57.136 54.840 -0.052 0.000 0.804 11 L CB -0.177 41.873 42.059 -0.015 0.000 0.937 11 L HN -0.785 7.446 8.230 0.044 0.025 0.450 12 V N -0.356 119.417 119.914 -0.234 0.000 2.591 12 V HA -0.385 3.469 4.120 -0.444 0.000 0.249 12 V C 1.825 177.801 176.094 -0.197 0.000 1.053 12 V CA 3.604 65.719 62.300 -0.309 0.000 1.068 12 V CB -0.567 31.080 31.823 -0.294 0.000 0.689 12 V HN -0.575 7.412 8.190 -0.189 0.089 0.462 13 E N -0.140 120.016 120.200 -0.074 0.000 2.107 13 E HA -0.284 4.111 4.350 0.076 0.000 0.191 13 E C 1.881 178.518 176.600 0.062 0.000 0.982 13 E CA 3.087 59.506 56.400 0.031 0.000 0.809 13 E CB -0.036 29.683 29.700 0.031 0.000 0.756 13 E HN -0.381 7.944 8.360 -0.059 0.000 0.459 14 A N -0.487 122.323 122.820 -0.017 0.000 1.873 14 A HA -0.185 4.199 4.320 0.107 0.000 0.215 14 A C 2.108 179.596 177.584 -0.160 0.000 1.186 14 A CA 2.949 54.959 52.037 -0.044 0.000 0.616 14 A CB -0.659 18.264 19.000 -0.129 0.000 0.823 14 A HN -0.550 7.490 8.150 -0.045 0.083 0.442 15 L N -2.381 118.651 121.223 -0.317 0.000 2.083 15 L HA -0.387 3.733 4.340 -0.367 0.000 0.209 15 L C 2.069 178.659 176.870 -0.467 0.000 1.083 15 L CA 2.847 57.373 54.840 -0.524 0.000 0.752 15 L CB -0.256 41.205 42.059 -0.998 0.000 0.899 15 L HN -0.462 7.576 8.230 -0.320 0.000 0.433 16 Y N -1.021 119.002 120.300 -0.462 0.000 2.242 16 Y HA -0.385 4.240 4.550 0.125 0.000 0.291 16 Y C 0.904 176.820 175.900 0.026 0.000 1.137 16 Y CA 3.042 61.099 58.100 -0.072 0.000 1.181 16 Y CB -0.083 38.397 38.460 0.035 0.000 0.989 16 Y HN -0.606 7.499 8.280 -0.264 0.017 0.527 17 L N -4.163 116.951 121.223 -0.183 0.000 2.131 17 L HA -0.290 3.809 4.340 -0.401 0.000 0.206 17 L C 1.309 178.123 176.870 -0.093 0.000 1.087 17 L CA 2.251 56.987 54.840 -0.172 0.000 0.767 17 L CB 0.145 42.277 42.059 0.122 0.000 0.917 17 L HN -0.884 7.239 8.230 -0.014 0.098 0.441 18 V N -2.284 117.589 119.914 -0.068 0.000 2.346 18 V HA -0.294 3.815 4.120 -0.018 0.000 0.244 18 V C 1.828 177.890 176.094 -0.053 0.000 1.037 18 V CA 3.312 65.575 62.300 -0.061 0.000 1.029 18 V CB 0.275 32.026 31.823 -0.121 0.000 0.663 18 V HN -0.575 7.559 8.190 -0.094 0.000 0.454 19 C N -3.213 116.062 119.300 -0.041 0.000 2.468 19 C HA -0.058 4.414 4.460 0.021 0.000 0.277 19 C C 0.673 175.677 174.990 0.023 0.000 1.400 19 C CA 1.285 60.321 59.018 0.030 0.000 1.770 19 C CB -1.087 26.739 27.740 0.144 0.000 1.905 19 C HN -0.186 8.004 8.230 -0.068 0.000 0.519 20 G N -0.482 108.289 108.800 -0.050 0.000 2.611 20 G HA2 -0.446 3.390 3.960 -0.208 0.000 0.301 20 G HA3 -0.446 3.478 3.960 -0.060 0.000 0.301 20 G C 0.497 175.398 174.900 0.002 0.000 1.233 20 G CA 1.574 46.623 45.100 -0.084 0.000 0.993 20 G HN -0.804 7.374 8.290 -0.104 0.049 0.553 21 E N 3.268 123.477 120.200 0.015 0.000 2.511 21 E HA -0.065 4.324 4.350 0.065 0.000 0.196 21 E C 0.711 177.345 176.600 0.057 0.000 1.066 21 E CA 0.966 57.392 56.400 0.045 0.000 0.871 21 E CB -1.164 28.555 29.700 0.031 0.000 0.863 21 E HN 0.355 8.713 8.360 -0.003 0.000 0.520 22 R N -2.263 118.276 120.500 0.066 0.000 2.161 22 R HA -0.066 4.312 4.340 0.063 0.000 0.213 22 R C 0.792 177.155 176.300 0.105 0.000 1.055 22 R CA 0.628 56.774 56.100 0.078 0.000 0.996 22 R CB 0.616 30.964 30.300 0.079 0.000 0.901 22 R HN -0.368 7.869 8.270 0.056 0.066 0.456 23 G N -1.163 107.724 108.800 0.145 0.000 2.728 23 G HA2 -0.202 3.852 3.960 0.156 0.000 0.294 23 G HA3 -0.202 3.792 3.960 0.056 0.000 0.294 23 G C -1.952 173.105 174.900 0.263 0.000 1.342 23 G CA -0.477 44.706 45.100 0.140 0.000 0.866 23 G HN -0.787 7.563 8.290 0.152 0.031 0.534 24 F N -3.779 116.250 119.950 0.132 0.000 2.926 24 F HA 0.213 4.790 4.527 0.083 0.000 0.321 24 F C -1.906 174.024 175.800 0.217 0.000 1.168 24 F CA -1.083 56.970 58.000 0.089 0.000 0.890 24 F CB 1.211 40.201 39.000 -0.016 0.000 1.357 24 F HN -0.313 7.844 8.300 -0.239 0.000 0.468 25 F N -1.580 118.568 119.950 0.331 0.000 2.573 25 F HA 0.326 4.899 4.527 0.077 0.000 0.316 25 F C -1.868 174.166 175.800 0.391 0.000 1.148 25 F CA -1.229 56.901 58.000 0.216 0.000 0.940 25 F CB 1.901 40.959 39.000 0.096 0.000 1.214 25 F HN -0.206 7.995 8.300 -0.166 0.000 0.448 26 Y N 3.889 124.394 120.300 0.342 0.000 2.342 26 Y HA 0.208 4.848 4.550 0.150 0.000 0.338 26 Y C -0.851 175.168 175.900 0.200 0.000 0.965 26 Y CA -0.919 57.323 58.100 0.236 0.000 1.159 26 Y CB 0.608 39.228 38.460 0.268 0.000 1.157 26 Y HN 0.174 8.757 8.280 0.505 0.000 0.486 27 T N 10.663 125.087 114.554 -0.217 0.000 3.133 27 T HA 0.420 4.646 4.350 -0.207 0.000 0.368 27 T C -2.058 172.432 174.700 -0.349 0.000 1.190 27 T CA -3.418 58.559 62.100 -0.205 0.000 1.282 27 T CB 0.736 69.627 68.868 0.040 0.000 1.042 27 T HN 0.039 8.171 8.240 -0.181 0.000 0.536 28 P HA -0.131 4.078 4.420 -0.352 0.000 0.216 28 P C -0.093 177.113 177.300 -0.157 0.000 1.150 28 P CA 1.228 64.103 63.100 -0.375 0.000 0.837 28 P CB 0.453 31.959 31.700 -0.323 0.000 0.786 29 K N 0.019 120.346 120.400 -0.121 0.000 2.265 29 K HA 0.054 4.346 4.320 -0.047 0.000 0.242 29 K C -1.585 174.990 176.600 -0.041 0.000 1.137 29 K CA -0.706 55.545 56.287 -0.059 0.000 1.082 29 K CB -0.712 31.763 32.500 -0.042 0.000 1.731 29 K HN 0.016 8.166 8.250 -0.148 0.011 0.392 30 A N 0.000 122.801 122.820 -0.031 0.000 2.254 30 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 19.005 19.000 0.008 0.000 0.831 30 A HN 0.000 8.128 8.150 -0.037 0.000 0.486