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 3fq9_1_B 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 4.527 4.527 0.000 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N 0.688 120.729 119.914 0.211 0.000 3.036 2 V HA 0.453 4.626 4.120 0.088 0.000 0.308 2 V C -1.327 174.825 176.094 0.097 0.000 1.070 2 V CA -0.589 61.779 62.300 0.113 0.000 1.056 2 V CB 1.802 33.672 31.823 0.078 0.000 1.084 2 V HN 0.301 8.636 8.190 0.241 0.000 0.471 3 N N 1.667 120.407 118.700 0.066 0.000 2.354 3 N HA 0.011 4.787 4.740 0.060 0.000 0.246 3 N C -0.988 174.553 175.510 0.051 0.000 1.285 3 N CA 0.089 53.172 53.050 0.054 0.000 0.925 3 N CB 0.849 39.359 38.487 0.039 0.000 1.174 3 N HN 0.063 8.476 8.380 0.056 0.000 0.478 4 Q N -1.285 118.546 119.800 0.052 0.000 2.394 4 Q HA 0.223 4.600 4.340 0.061 0.000 0.273 4 Q C -1.019 175.053 176.000 0.120 0.000 1.089 4 Q CA -0.792 55.050 55.803 0.065 0.000 0.812 4 Q CB 2.220 30.981 28.738 0.038 0.000 1.353 4 Q HN 0.072 8.371 8.270 0.049 0.000 0.438 5 H N 3.165 122.232 119.070 -0.005 0.000 2.786 5 H HA 0.202 4.762 4.556 0.007 0.000 0.284 5 H C -1.452 173.873 175.328 -0.004 0.000 1.104 5 H CA -0.349 55.697 56.048 -0.002 0.000 1.339 5 H CB 0.319 30.075 29.762 -0.010 0.000 1.427 5 H HN 0.166 8.524 8.280 0.131 0.000 0.497 6 L N 4.012 125.261 121.223 0.044 0.000 2.376 6 L HA 0.327 4.614 4.340 -0.088 0.000 0.275 6 L C -1.115 175.761 176.870 0.010 0.000 0.987 6 L CA -0.703 54.127 54.840 -0.017 0.000 0.828 6 L CB 1.216 43.298 42.059 0.038 0.000 1.249 6 L HN 0.069 8.390 8.230 0.151 0.000 0.409 7 C N 2.104 121.400 119.300 -0.006 0.000 2.614 7 C HA 0.416 4.916 4.460 0.067 0.000 0.320 7 C C 0.132 175.172 174.990 0.083 0.000 1.200 7 C CA -1.250 57.793 59.018 0.041 0.000 1.700 7 C CB 2.653 30.388 27.740 -0.008 0.000 2.275 7 C HN 0.548 8.767 8.230 -0.018 0.000 0.492 8 G N 2.887 111.727 108.800 0.067 0.000 2.614 8 G HA2 -0.414 3.574 3.960 0.047 0.000 0.303 8 G HA3 -0.414 3.540 3.960 -0.010 0.000 0.303 8 G C 0.943 175.794 174.900 -0.081 0.000 1.270 8 G CA 1.411 46.519 45.100 0.013 0.000 0.988 8 G HN 0.297 8.639 8.290 0.087 0.000 0.551 9 S N 3.538 119.116 115.700 -0.203 0.000 2.442 9 S HA -0.270 4.039 4.470 -0.269 0.000 0.236 9 S C 1.934 176.354 174.600 -0.301 0.000 1.007 9 S CA 3.095 61.120 58.200 -0.291 0.000 0.965 9 S CB -0.417 62.589 63.200 -0.324 0.000 0.773 9 S HN 0.197 8.388 8.310 -0.198 0.000 0.504 10 H N 2.408 121.429 119.070 -0.081 0.000 2.423 10 H HA -0.120 4.391 4.556 -0.075 0.000 0.297 10 H C 2.204 177.486 175.328 -0.078 0.000 1.075 10 H CA 2.856 58.859 56.048 -0.076 0.000 1.342 10 H CB -0.255 29.463 29.762 -0.074 0.000 1.395 10 H HN -0.502 7.550 8.280 -0.318 0.037 0.530 11 L N 0.015 121.254 121.223 0.027 0.000 2.056 11 L HA -0.192 4.159 4.340 0.018 0.000 0.207 11 L C 1.158 177.973 176.870 -0.091 0.000 1.078 11 L CA 2.719 57.564 54.840 0.009 0.000 0.749 11 L CB -0.431 41.686 42.059 0.097 0.000 0.901 11 L HN -0.435 7.791 8.230 0.022 0.018 0.433 12 V N -0.572 119.231 119.914 -0.184 0.000 2.407 12 V HA -0.615 3.325 4.120 -0.300 0.000 0.248 12 V C 1.842 177.832 176.094 -0.174 0.000 1.055 12 V CA 4.658 66.809 62.300 -0.249 0.000 1.049 12 V CB -0.411 31.234 31.823 -0.297 0.000 0.662 12 V HN -0.776 7.214 8.190 -0.199 0.081 0.455 13 E N -0.264 119.871 120.200 -0.108 0.000 2.077 13 E HA -0.340 4.003 4.350 -0.012 0.000 0.193 13 E C 1.781 178.365 176.600 -0.027 0.000 0.989 13 E CA 2.779 59.157 56.400 -0.036 0.000 0.800 13 E CB -0.590 29.101 29.700 -0.015 0.000 0.746 13 E HN -0.383 7.817 8.360 -0.115 0.091 0.452 14 A N -0.451 122.326 122.820 -0.072 0.000 1.877 14 A HA -0.212 4.063 4.320 -0.075 0.000 0.216 14 A C 2.286 179.758 177.584 -0.187 0.000 1.186 14 A CA 3.091 55.069 52.037 -0.098 0.000 0.620 14 A CB -0.747 18.207 19.000 -0.076 0.000 0.822 14 A HN -0.404 7.628 8.150 -0.063 0.080 0.443 15 L N -1.841 119.189 121.223 -0.322 0.000 2.046 15 L HA -0.412 3.690 4.340 -0.397 0.000 0.208 15 L C 2.099 178.601 176.870 -0.613 0.000 1.077 15 L CA 3.165 57.646 54.840 -0.599 0.000 0.747 15 L CB -0.373 41.021 42.059 -1.108 0.000 0.896 15 L HN 0.014 8.068 8.230 -0.293 0.000 0.432 16 Y N -0.074 119.898 120.300 -0.546 0.000 2.181 16 Y HA -0.408 4.192 4.550 0.082 0.000 0.288 16 Y C 1.856 177.710 175.900 -0.078 0.000 1.146 16 Y CA 3.732 61.755 58.100 -0.128 0.000 1.164 16 Y CB -0.049 38.417 38.460 0.009 0.000 0.982 16 Y HN -0.190 7.911 8.280 -0.298 0.000 0.515 17 L N -2.899 118.257 121.223 -0.112 0.000 2.093 17 L HA -0.341 3.876 4.340 -0.204 0.000 0.208 17 L C 1.931 178.678 176.870 -0.206 0.000 1.085 17 L CA 2.593 57.338 54.840 -0.158 0.000 0.755 17 L CB 0.005 42.021 42.059 -0.072 0.000 0.904 17 L HN -0.474 7.672 8.230 -0.015 0.075 0.435 18 V N -2.514 117.279 119.914 -0.202 0.000 2.453 18 V HA -0.315 3.689 4.120 -0.194 0.000 0.247 18 V C 1.022 177.032 176.094 -0.140 0.000 1.048 18 V CA 3.071 65.262 62.300 -0.182 0.000 1.049 18 V CB 0.120 31.841 31.823 -0.171 0.000 0.672 18 V HN -0.138 7.930 8.190 -0.203 0.000 0.457 19 C N -4.304 114.912 119.300 -0.139 0.000 2.551 19 C HA 0.159 4.598 4.460 -0.036 0.000 0.277 19 C C 0.601 175.532 174.990 -0.100 0.000 1.349 19 C CA 0.664 59.648 59.018 -0.057 0.000 1.750 19 C CB 0.691 28.479 27.740 0.079 0.000 2.058 19 C HN 0.111 8.229 8.230 -0.187 0.000 0.518 20 G N 0.810 109.459 108.800 -0.251 0.000 2.614 20 G HA2 -0.443 3.172 3.960 -0.577 0.000 0.303 20 G HA3 -0.443 3.386 3.960 -0.219 0.000 0.303 20 G C -0.078 174.714 174.900 -0.180 0.000 1.270 20 G CA 1.517 46.429 45.100 -0.314 0.000 0.988 20 G HN 0.026 8.110 8.290 -0.344 0.000 0.551 21 E N 2.414 122.550 120.200 -0.107 0.000 2.409 21 E HA -0.192 4.135 4.350 -0.038 0.000 0.198 21 E C 1.656 178.234 176.600 -0.036 0.000 1.024 21 E CA 1.452 57.821 56.400 -0.051 0.000 0.861 21 E CB -0.643 29.038 29.700 -0.032 0.000 0.788 21 E HN 0.304 8.601 8.360 -0.105 0.000 0.521 22 R N -2.050 118.431 120.500 -0.030 0.000 2.189 22 R HA -0.204 4.130 4.340 -0.010 0.000 0.223 22 R C 0.769 177.054 176.300 -0.026 0.000 1.092 22 R CA 0.731 56.824 56.100 -0.012 0.000 0.989 22 R CB 0.350 30.656 30.300 0.009 0.000 0.876 22 R HN -0.531 7.664 8.270 -0.041 0.051 0.457 23 G N -1.302 107.483 108.800 -0.026 0.000 2.795 23 G HA2 -0.215 3.677 3.960 -0.113 0.000 0.664 23 G HA3 -0.215 3.617 3.960 -0.213 0.000 0.664 23 G C -1.800 173.081 174.900 -0.030 0.000 1.381 23 G CA -0.497 44.536 45.100 -0.111 0.000 0.853 23 G HN -0.737 7.515 8.290 -0.006 0.034 0.545 24 F N -3.237 116.541 119.950 -0.288 0.000 2.773 24 F HA 0.240 4.643 4.527 -0.207 0.000 0.314 24 F C -1.933 173.583 175.800 -0.473 0.000 1.160 24 F CA -1.294 56.548 58.000 -0.263 0.000 0.920 24 F CB 1.075 40.049 39.000 -0.043 0.000 1.323 24 F HN -0.411 7.419 8.300 -0.784 0.000 0.457 25 F N 0.676 120.840 119.950 0.356 0.000 2.449 25 F HA 0.284 4.886 4.527 0.124 0.000 0.342 25 F C -1.006 175.040 175.800 0.409 0.000 1.127 25 F CA -1.004 57.143 58.000 0.245 0.000 0.975 25 F CB 1.641 40.714 39.000 0.122 0.000 1.146 25 F HN 0.075 8.720 8.300 0.575 0.000 0.444 26 Y N 5.791 126.333 120.300 0.403 0.000 2.454 26 Y HA 0.125 4.847 4.550 0.286 0.000 0.345 26 Y C -0.979 175.044 175.900 0.206 0.000 0.970 26 Y CA -0.560 57.725 58.100 0.308 0.000 1.204 26 Y CB 0.161 38.805 38.460 0.307 0.000 1.122 26 Y HN 0.286 8.858 8.280 0.487 0.000 0.514 27 T N 10.608 125.033 114.554 -0.216 0.000 3.141 27 T HA 0.339 4.576 4.350 -0.189 0.000 0.377 27 T C -1.542 172.979 174.700 -0.299 0.000 1.258 27 T CA -2.473 59.501 62.100 -0.210 0.000 1.263 27 T CB -0.061 68.782 68.868 -0.040 0.000 1.066 27 T HN 0.150 8.310 8.240 -0.135 0.000 0.546 28 P HA -0.181 4.061 4.420 -0.296 0.000 0.206 28 P C -0.206 177.017 177.300 -0.128 0.000 1.142 28 P CA 1.391 64.325 63.100 -0.278 0.000 0.946 28 P CB 0.327 31.897 31.700 -0.217 0.000 0.777 29 K N -3.726 116.622 120.400 -0.087 0.000 2.286 29 K HA -0.143 4.153 4.320 -0.039 0.000 0.203 29 K C 1.011 177.584 176.600 -0.045 0.000 1.045 29 K CA 0.741 56.998 56.287 -0.050 0.000 0.935 29 K CB -0.564 31.915 32.500 -0.035 0.000 0.737 29 K HN -0.055 8.142 8.250 -0.089 0.000 0.460 30 T N 0.000 114.520 114.554 -0.057 0.000 3.816 30 T HA 0.000 4.327 4.350 -0.038 0.000 0.228 30 T CA 0.000 62.073 62.100 -0.044 0.000 1.349 30 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 30 T HN 0.000 8.155 8.240 -0.076 0.039 0.658