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 3bxq_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQRLCGSH LVEALYLVCG ERGFFYTPKT 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 4.519 4.527 -0.013 0.000 0.279 1 F C 0.000 175.792 175.800 -0.013 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 2 V N -0.246 119.813 119.914 0.241 0.000 3.229 2 V HA 0.393 4.564 4.120 0.085 0.000 0.310 2 V C -1.502 174.633 176.094 0.069 0.000 1.206 2 V CA -1.050 61.314 62.300 0.108 0.000 1.051 2 V CB 1.262 33.128 31.823 0.072 0.000 1.183 2 V HN -0.004 8.361 8.190 0.290 0.000 0.466 3 N N 1.291 120.012 118.700 0.035 0.000 2.370 3 N HA 0.346 5.094 4.740 0.013 0.000 0.303 3 N C -1.474 174.035 175.510 -0.002 0.000 1.103 3 N CA -0.435 52.624 53.050 0.015 0.000 0.848 3 N CB 0.793 39.289 38.487 0.015 0.000 1.235 3 N HN 0.138 8.537 8.380 0.032 0.000 0.496 4 Q N -0.306 119.485 119.800 -0.014 0.000 2.648 4 Q HA 0.139 4.466 4.340 -0.020 0.000 0.300 4 Q C -1.546 174.439 176.000 -0.025 0.000 0.954 4 Q CA -0.754 55.034 55.803 -0.025 0.000 0.757 4 Q CB 1.691 30.405 28.738 -0.041 0.000 1.482 4 Q HN 0.218 8.479 8.270 -0.015 0.000 0.437 5 R N 0.918 121.400 120.500 -0.031 0.000 2.254 5 R HA 0.340 4.672 4.340 -0.013 0.000 0.318 5 R C -0.876 175.404 176.300 -0.033 0.000 1.031 5 R CA -0.155 55.930 56.100 -0.025 0.000 0.905 5 R CB 0.457 30.743 30.300 -0.023 0.000 1.050 5 R HN 0.199 8.446 8.270 -0.038 0.000 0.456 6 L N 4.198 125.416 121.223 -0.008 0.000 2.415 6 L HA 0.257 4.597 4.340 0.001 0.000 0.268 6 L C -1.006 175.896 176.870 0.055 0.000 0.984 6 L CA -0.625 54.223 54.840 0.013 0.000 0.853 6 L CB 1.294 43.354 42.059 0.002 0.000 1.215 6 L HN 0.187 8.417 8.230 0.001 0.000 0.419 7 C N 3.154 122.509 119.300 0.092 0.000 2.397 7 C HA 0.295 4.810 4.460 0.091 0.000 0.343 7 C C 0.880 175.946 174.990 0.127 0.000 1.188 7 C CA -0.962 58.122 59.018 0.109 0.000 1.992 7 C CB 2.096 29.895 27.740 0.097 0.000 2.358 7 C HN 0.648 8.935 8.230 0.095 0.000 0.518 8 G N 2.225 111.079 108.800 0.090 0.000 2.684 8 G HA2 -0.481 3.522 3.960 0.071 0.000 0.332 8 G HA3 -0.481 3.487 3.960 0.013 0.000 0.332 8 G C 0.537 175.387 174.900 -0.083 0.000 1.306 8 G CA 2.043 47.161 45.100 0.030 0.000 1.002 8 G HN 0.208 8.561 8.290 0.104 0.000 0.545 9 S N 3.388 118.979 115.700 -0.181 0.000 2.442 9 S HA -0.230 4.084 4.470 -0.260 0.000 0.236 9 S C 2.015 176.455 174.600 -0.266 0.000 1.007 9 S CA 2.918 60.957 58.200 -0.267 0.000 0.965 9 S CB -0.517 62.506 63.200 -0.295 0.000 0.773 9 S HN 0.185 8.393 8.310 -0.170 0.000 0.504 10 H N 1.896 120.919 119.070 -0.078 0.000 2.423 10 H HA -0.147 4.366 4.556 -0.071 0.000 0.297 10 H C 2.134 177.406 175.328 -0.094 0.000 1.075 10 H CA 3.010 59.015 56.048 -0.073 0.000 1.342 10 H CB -0.236 29.496 29.762 -0.050 0.000 1.395 10 H HN -0.280 7.824 8.280 -0.236 0.034 0.530 11 L N -0.306 120.921 121.223 0.008 0.000 2.056 11 L HA -0.186 4.135 4.340 -0.032 0.000 0.207 11 L C 1.467 178.234 176.870 -0.171 0.000 1.078 11 L CA 2.897 57.708 54.840 -0.049 0.000 0.749 11 L CB -0.413 41.657 42.059 0.019 0.000 0.901 11 L HN -0.488 7.638 8.230 0.015 0.113 0.433 12 V N -3.497 116.256 119.914 -0.267 0.000 2.515 12 V HA -0.400 3.471 4.120 -0.414 0.000 0.250 12 V C 1.785 177.765 176.094 -0.190 0.000 1.058 12 V CA 3.969 66.079 62.300 -0.317 0.000 1.064 12 V CB -0.787 30.827 31.823 -0.348 0.000 0.675 12 V HN -0.771 7.252 8.190 -0.279 0.000 0.461 13 E N 0.211 120.341 120.200 -0.117 0.000 2.077 13 E HA -0.379 3.974 4.350 0.005 0.000 0.193 13 E C 2.155 178.747 176.600 -0.013 0.000 0.989 13 E CA 3.189 59.571 56.400 -0.030 0.000 0.800 13 E CB -0.663 29.024 29.700 -0.022 0.000 0.746 13 E HN -0.143 8.038 8.360 -0.131 0.100 0.452 14 A N -0.211 122.558 122.820 -0.084 0.000 1.898 14 A HA -0.193 4.077 4.320 -0.084 0.000 0.216 14 A C 2.298 179.756 177.584 -0.209 0.000 1.181 14 A CA 3.032 54.999 52.037 -0.117 0.000 0.620 14 A CB -0.734 18.198 19.000 -0.113 0.000 0.819 14 A HN -0.269 7.748 8.150 -0.086 0.081 0.442 15 L N -1.605 119.397 121.223 -0.368 0.000 2.046 15 L HA -0.400 3.651 4.340 -0.482 0.000 0.208 15 L C 1.977 178.500 176.870 -0.579 0.000 1.077 15 L CA 3.134 57.571 54.840 -0.671 0.000 0.747 15 L CB -0.364 40.900 42.059 -1.325 0.000 0.896 15 L HN -0.094 7.847 8.230 -0.352 0.078 0.432 16 Y N 0.184 120.218 120.300 -0.443 0.000 2.145 16 Y HA -0.419 4.285 4.550 0.257 0.000 0.286 16 Y C 1.765 177.648 175.900 -0.029 0.000 1.145 16 Y CA 3.520 61.614 58.100 -0.010 0.000 1.148 16 Y CB -0.118 38.394 38.460 0.086 0.000 0.981 16 Y HN -0.122 8.023 8.280 -0.224 0.000 0.507 17 L N -1.431 119.709 121.223 -0.138 0.000 2.046 17 L HA -0.344 3.821 4.340 -0.292 0.000 0.208 17 L C 1.631 178.371 176.870 -0.217 0.000 1.077 17 L CA 2.970 57.692 54.840 -0.196 0.000 0.747 17 L CB -0.037 41.976 42.059 -0.075 0.000 0.896 17 L HN -0.390 7.782 8.230 0.020 0.070 0.432 18 V N -2.757 117.043 119.914 -0.190 0.000 2.379 18 V HA -0.407 3.636 4.120 -0.129 0.000 0.245 18 V C 1.193 177.215 176.094 -0.120 0.000 1.044 18 V CA 3.857 66.067 62.300 -0.150 0.000 1.036 18 V CB 0.409 32.143 31.823 -0.149 0.000 0.664 18 V HN -0.270 7.802 8.190 -0.197 0.000 0.453 19 C N -3.379 115.849 119.300 -0.121 0.000 2.518 19 C HA 0.015 4.462 4.460 -0.023 0.000 0.283 19 C C 1.089 176.052 174.990 -0.046 0.000 1.351 19 C CA 1.070 60.070 59.018 -0.030 0.000 1.745 19 C CB -0.418 27.380 27.740 0.097 0.000 2.107 19 C HN 0.074 8.096 8.230 -0.168 0.107 0.502 20 G N -0.076 108.629 108.800 -0.158 0.000 2.651 20 G HA2 -0.503 3.213 3.960 -0.504 0.000 0.315 20 G HA3 -0.503 3.324 3.960 -0.223 0.000 0.315 20 G C 0.319 175.182 174.900 -0.061 0.000 1.258 20 G CA 2.265 47.223 45.100 -0.236 0.000 1.002 20 G HN -0.099 7.949 8.290 -0.228 0.106 0.551 21 E N 3.031 123.207 120.200 -0.041 0.000 2.333 21 E HA -0.193 4.168 4.350 0.018 0.000 0.198 21 E C 1.080 177.692 176.600 0.021 0.000 1.007 21 E CA 1.992 58.394 56.400 0.003 0.000 0.845 21 E CB -1.102 28.599 29.700 0.001 0.000 0.766 21 E HN 0.338 8.659 8.360 -0.065 0.000 0.507 22 R N -1.905 118.612 120.500 0.027 0.000 2.189 22 R HA -0.119 4.244 4.340 0.037 0.000 0.218 22 R C 0.818 177.159 176.300 0.068 0.000 1.074 22 R CA 0.326 56.453 56.100 0.046 0.000 0.991 22 R CB 0.323 30.652 30.300 0.048 0.000 0.883 22 R HN -0.400 7.824 8.270 0.014 0.055 0.457 23 G N -0.640 108.212 108.800 0.087 0.000 2.829 23 G HA2 -0.275 3.700 3.960 0.026 0.000 0.628 23 G HA3 -0.275 3.693 3.960 0.015 0.000 0.628 23 G C -2.259 172.752 174.900 0.186 0.000 1.412 23 G CA -0.274 44.865 45.100 0.065 0.000 0.864 23 G HN -0.397 7.806 8.290 0.090 0.141 0.544 24 F N -4.275 115.712 119.950 0.062 0.000 2.817 24 F HA 0.332 4.869 4.527 0.015 0.000 0.317 24 F C -1.997 173.874 175.800 0.118 0.000 1.168 24 F CA -1.225 56.785 58.000 0.016 0.000 0.911 24 F CB 1.131 40.084 39.000 -0.078 0.000 1.337 24 F HN -0.363 7.719 8.300 -0.363 0.000 0.464 25 F N -0.902 119.274 119.950 0.377 0.000 2.520 25 F HA 0.360 4.963 4.527 0.127 0.000 0.322 25 F C -1.736 174.335 175.800 0.451 0.000 1.103 25 F CA -1.486 56.670 58.000 0.260 0.000 0.926 25 F CB 2.033 41.109 39.000 0.126 0.000 1.154 25 F HN -0.233 7.934 8.300 -0.221 0.000 0.453 26 Y N 5.891 126.424 120.300 0.387 0.000 2.388 26 Y HA 0.167 4.823 4.550 0.177 0.000 0.328 26 Y C -1.350 174.701 175.900 0.251 0.000 0.963 26 Y CA -0.754 57.511 58.100 0.275 0.000 1.240 26 Y CB 0.987 39.620 38.460 0.289 0.000 1.118 26 Y HN 0.162 8.758 8.280 0.526 0.000 0.484 27 T N 6.024 120.507 114.554 -0.118 0.000 3.141 27 T HA 0.438 4.693 4.350 -0.159 0.000 0.377 27 T C -1.349 173.194 174.700 -0.262 0.000 1.258 27 T CA -2.993 59.028 62.100 -0.132 0.000 1.263 27 T CB 0.026 68.953 68.868 0.099 0.000 1.066 27 T HN -0.005 8.217 8.240 -0.030 0.000 0.546 28 P HA -0.190 4.061 4.420 -0.281 0.000 0.215 28 P C 0.808 178.036 177.300 -0.121 0.000 1.153 28 P CA 1.645 64.572 63.100 -0.289 0.000 0.853 28 P CB 0.182 31.729 31.700 -0.256 0.000 0.788 29 K N -3.043 117.302 120.400 -0.091 0.000 2.152 29 K HA -0.202 4.097 4.320 -0.035 0.000 0.206 29 K C 0.339 176.921 176.600 -0.030 0.000 1.048 29 K CA 1.370 57.630 56.287 -0.045 0.000 0.933 29 K CB -0.036 32.444 32.500 -0.034 0.000 0.721 29 K HN 0.189 8.372 8.250 -0.110 0.000 0.447 30 T N 0.000 114.537 114.554 -0.028 0.000 3.816 30 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 30 T CB 0.000 68.880 68.868 0.021 0.000 0.612 30 T HN 0.000 8.196 8.240 -0.042 0.019 0.658