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 1g7b_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 4.511 4.527 -0.026 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 -0.027 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 2 V N 2.458 121.961 119.914 -0.685 0.000 3.061 2 V HA -0.063 3.901 4.120 -0.259 0.000 0.306 2 V C -1.820 174.106 176.094 -0.281 0.000 1.118 2 V CA -0.345 61.685 62.300 -0.450 0.000 1.231 2 V CB 0.649 32.174 31.823 -0.495 0.000 0.956 2 V HN 0.091 7.639 8.190 -1.070 0.000 0.499 3 N N 5.768 124.374 118.700 -0.157 0.000 2.696 3 N HA 0.239 4.942 4.740 -0.061 0.000 0.246 3 N C -1.709 173.724 175.510 -0.129 0.000 1.057 3 N CA -0.360 52.633 53.050 -0.095 0.000 0.867 3 N CB 0.285 38.738 38.487 -0.057 0.000 1.141 3 N HN 0.164 8.451 8.380 -0.156 0.000 0.517 4 Q N 1.981 121.688 119.800 -0.155 0.000 2.630 4 Q HA 0.070 4.307 4.340 -0.172 0.000 0.295 4 Q C -1.656 174.238 176.000 -0.176 0.000 0.944 4 Q CA -0.752 54.955 55.803 -0.159 0.000 0.766 4 Q CB 1.938 30.606 28.738 -0.117 0.000 1.471 4 Q HN 0.183 8.369 8.270 -0.140 0.000 0.416 5 H N -0.232 118.816 119.070 -0.036 0.000 2.683 5 H HA 0.181 4.736 4.556 -0.001 0.000 0.339 5 H C -0.819 174.495 175.328 -0.023 0.000 1.081 5 H CA 0.286 56.325 56.048 -0.016 0.000 1.432 5 H CB 0.721 30.477 29.762 -0.010 0.000 1.462 5 H HN 0.165 8.474 8.280 0.049 0.000 0.557 6 L N 3.988 125.273 121.223 0.105 0.000 2.343 6 L HA 0.200 4.575 4.340 0.058 0.000 0.278 6 L C -1.234 175.700 176.870 0.106 0.000 0.996 6 L CA -0.812 54.074 54.840 0.077 0.000 0.831 6 L CB 0.912 43.002 42.059 0.051 0.000 1.232 6 L HN 0.076 8.375 8.230 0.114 0.000 0.413 7 C N 1.518 120.891 119.300 0.122 0.000 2.802 7 C HA 0.248 4.776 4.460 0.114 0.000 0.307 7 C C -0.347 174.695 174.990 0.086 0.000 1.222 7 C CA -1.024 58.062 59.018 0.112 0.000 1.580 7 C CB 3.385 31.186 27.740 0.102 0.000 2.119 7 C HN 0.490 8.806 8.230 0.145 0.000 0.479 8 G N 2.066 110.897 108.800 0.051 0.000 2.634 8 G HA2 -0.467 3.480 3.960 -0.021 0.000 0.309 8 G HA3 -0.467 3.480 3.960 -0.021 0.000 0.309 8 G C 0.187 174.995 174.900 -0.153 0.000 1.265 8 G CA 1.536 46.617 45.100 -0.032 0.000 0.998 8 G HN 0.433 8.782 8.290 0.100 0.000 0.551 9 S N 3.880 119.459 115.700 -0.202 0.000 2.419 9 S HA -0.245 4.073 4.470 -0.253 0.000 0.233 9 S C 2.268 176.711 174.600 -0.262 0.000 1.016 9 S CA 3.584 61.622 58.200 -0.269 0.000 0.974 9 S CB -0.458 62.562 63.200 -0.299 0.000 0.786 9 S HN 0.221 8.425 8.310 -0.178 0.000 0.492 10 H N 2.202 121.224 119.070 -0.079 0.000 2.389 10 H HA -0.119 4.400 4.556 -0.060 0.000 0.299 10 H C 2.235 177.515 175.328 -0.080 0.000 1.081 10 H CA 3.179 59.188 56.048 -0.065 0.000 1.345 10 H CB -0.311 29.426 29.762 -0.042 0.000 1.393 10 H HN -0.413 7.719 8.280 -0.208 0.024 0.520 11 L N -0.062 121.173 121.223 0.019 0.000 2.027 11 L HA -0.176 4.166 4.340 0.003 0.000 0.206 11 L C 1.643 178.408 176.870 -0.174 0.000 1.074 11 L CA 2.872 57.689 54.840 -0.039 0.000 0.745 11 L CB -0.325 41.737 42.059 0.004 0.000 0.898 11 L HN -0.467 7.553 8.230 0.007 0.214 0.433 12 V N -3.657 116.077 119.914 -0.301 0.000 2.515 12 V HA -0.417 3.366 4.120 -0.561 0.000 0.250 12 V C 1.876 177.811 176.094 -0.266 0.000 1.058 12 V CA 4.021 66.074 62.300 -0.412 0.000 1.064 12 V CB -1.302 30.270 31.823 -0.419 0.000 0.675 12 V HN -0.246 7.767 8.190 -0.295 0.000 0.461 13 E N 1.327 121.450 120.200 -0.128 0.000 2.072 13 E HA -0.329 4.045 4.350 0.039 0.000 0.191 13 E C 1.736 178.357 176.600 0.035 0.000 0.985 13 E CA 2.929 59.326 56.400 -0.005 0.000 0.801 13 E CB -0.590 29.115 29.700 0.008 0.000 0.750 13 E HN -0.028 8.253 8.360 -0.132 0.000 0.452 14 A N -0.285 122.531 122.820 -0.007 0.000 1.908 14 A HA -0.246 4.122 4.320 0.080 0.000 0.218 14 A C 2.290 179.851 177.584 -0.039 0.000 1.181 14 A CA 3.122 55.179 52.037 0.032 0.000 0.627 14 A CB -0.823 18.216 19.000 0.065 0.000 0.818 14 A HN -0.156 7.981 8.150 -0.022 0.000 0.445 15 L N -1.738 119.352 121.223 -0.221 0.000 2.046 15 L HA -0.401 3.788 4.340 -0.251 0.000 0.208 15 L C 2.312 178.989 176.870 -0.322 0.000 1.077 15 L CA 3.064 57.655 54.840 -0.415 0.000 0.747 15 L CB -0.389 41.087 42.059 -0.972 0.000 0.896 15 L HN -0.093 7.989 8.230 -0.246 0.000 0.432 16 Y N 0.090 120.161 120.300 -0.382 0.000 2.114 16 Y HA -0.451 4.299 4.550 0.333 0.000 0.282 16 Y C 1.850 177.785 175.900 0.058 0.000 1.165 16 Y CA 3.575 61.697 58.100 0.037 0.000 1.148 16 Y CB -0.142 38.373 38.460 0.091 0.000 0.972 16 Y HN 0.070 8.188 8.280 -0.269 0.000 0.504 17 L N -3.581 117.591 121.223 -0.085 0.000 2.056 17 L HA -0.420 3.730 4.340 -0.317 0.000 0.207 17 L C 1.979 178.784 176.870 -0.108 0.000 1.078 17 L CA 2.490 57.248 54.840 -0.137 0.000 0.749 17 L CB 0.161 42.241 42.059 0.034 0.000 0.901 17 L HN -0.415 7.864 8.230 0.082 0.000 0.433 18 V N -2.700 117.181 119.914 -0.055 0.000 2.453 18 V HA -0.426 3.661 4.120 -0.055 0.000 0.247 18 V C 1.924 177.973 176.094 -0.074 0.000 1.048 18 V CA 3.976 66.237 62.300 -0.065 0.000 1.049 18 V CB 0.414 32.182 31.823 -0.091 0.000 0.672 18 V HN -0.230 7.941 8.190 -0.031 0.000 0.457 19 C N -3.144 116.126 119.300 -0.051 0.000 2.464 19 C HA -0.074 4.381 4.460 -0.008 0.000 0.278 19 C C 1.535 176.517 174.990 -0.014 0.000 1.375 19 C CA 1.766 60.787 59.018 0.005 0.000 1.761 19 C CB -1.549 26.266 27.740 0.125 0.000 1.944 19 C HN 0.127 8.321 8.230 -0.060 0.000 0.509 20 G N 0.007 108.752 108.800 -0.093 0.000 2.634 20 G HA2 -0.509 3.297 3.960 -0.255 0.000 0.309 20 G HA3 -0.509 3.389 3.960 -0.102 0.000 0.309 20 G C 0.415 175.282 174.900 -0.054 0.000 1.265 20 G CA 1.892 46.914 45.100 -0.129 0.000 0.998 20 G HN -0.452 7.750 8.290 -0.148 0.000 0.551 21 E N 3.363 123.544 120.200 -0.032 0.000 2.333 21 E HA -0.251 4.101 4.350 0.002 0.000 0.198 21 E C 1.567 178.177 176.600 0.017 0.000 1.007 21 E CA 2.189 58.587 56.400 -0.003 0.000 0.845 21 E CB -0.640 29.058 29.700 -0.003 0.000 0.766 21 E HN 0.400 8.735 8.360 -0.042 0.000 0.507 22 R N -2.498 118.018 120.500 0.025 0.000 2.148 22 R HA -0.187 4.175 4.340 0.037 0.000 0.227 22 R C 1.069 177.411 176.300 0.069 0.000 1.103 22 R CA 0.673 56.801 56.100 0.046 0.000 0.983 22 R CB 0.326 30.659 30.300 0.055 0.000 0.874 22 R HN -0.557 7.684 8.270 0.014 0.038 0.451 23 G N -0.819 108.033 108.800 0.087 0.000 2.796 23 G HA2 -0.231 3.777 3.960 0.080 0.000 0.226 23 G HA3 -0.231 3.730 3.960 0.001 0.000 0.226 23 G C -1.713 173.311 174.900 0.207 0.000 1.381 23 G CA -0.373 44.772 45.100 0.076 0.000 0.867 23 G HN -0.644 7.539 8.290 0.078 0.154 0.552 24 F N -3.545 116.477 119.950 0.119 0.000 2.831 24 F HA 0.276 4.871 4.527 0.113 0.000 0.318 24 F C -1.769 174.164 175.800 0.221 0.000 1.174 24 F CA -1.405 56.658 58.000 0.106 0.000 0.918 24 F CB 1.302 40.308 39.000 0.011 0.000 1.364 24 F HN -0.343 7.750 8.300 -0.344 0.000 0.475 25 F N -1.122 119.066 119.950 0.397 0.000 2.539 25 F HA 0.334 4.969 4.527 0.180 0.000 0.318 25 F C -1.689 174.371 175.800 0.433 0.000 1.135 25 F CA -1.362 56.802 58.000 0.273 0.000 0.915 25 F CB 1.826 40.900 39.000 0.123 0.000 1.176 25 F HN -0.148 8.174 8.300 0.036 0.000 0.440 26 Y N 6.716 127.242 120.300 0.376 0.000 2.478 26 Y HA 0.162 4.782 4.550 0.116 0.000 0.329 26 Y C -0.981 175.045 175.900 0.211 0.000 0.967 26 Y CA -0.980 57.262 58.100 0.236 0.000 1.255 26 Y CB 0.134 38.759 38.460 0.275 0.000 1.103 26 Y HN 0.298 8.906 8.280 0.545 0.000 0.497 27 T N 6.211 120.656 114.554 -0.183 0.000 3.317 27 T HA 0.321 4.581 4.350 -0.150 0.000 0.361 27 T C -2.377 172.182 174.700 -0.235 0.000 1.499 27 T CA -3.328 58.698 62.100 -0.124 0.000 1.529 27 T CB -0.042 68.901 68.868 0.125 0.000 0.997 27 T HN 0.024 8.182 8.240 -0.138 0.000 0.624 28 P HA 0.264 4.540 4.420 -0.240 0.000 0.271 28 P C -1.280 175.947 177.300 -0.120 0.000 1.216 28 P CA -0.194 62.730 63.100 -0.293 0.000 0.776 28 P CB 1.924 33.424 31.700 -0.332 0.000 0.881 29 K N 0.155 120.518 120.400 -0.062 0.000 2.438 29 K HA 0.167 4.472 4.320 -0.026 0.000 0.206 29 K C 0.005 176.598 176.600 -0.012 0.000 1.081 29 K CA 0.531 56.803 56.287 -0.026 0.000 1.053 29 K CB 1.051 33.546 32.500 -0.009 0.000 0.908 29 K HN 0.537 8.752 8.250 -0.059 0.000 0.556 30 T N 0.000 114.548 114.554 -0.011 0.000 3.816 30 T HA 0.000 4.353 4.350 0.005 0.000 0.228 30 T CA 0.000 62.103 62.100 0.005 0.000 1.349 30 T CB 0.000 68.875 68.868 0.012 0.000 0.612 30 T HN 0.000 8.226 8.240 -0.023 0.000 0.658