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 1g7a_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 4.533 4.527 0.010 0.000 0.279 1 F C 0.000 175.809 175.800 0.015 0.000 0.967 1 F CA 0.000 58.007 58.000 0.012 0.000 1.383 1 F CB 0.000 39.009 39.000 0.015 0.000 1.145 2 V N 2.595 122.653 119.914 0.240 0.000 2.539 2 V HA 0.105 4.284 4.120 0.098 0.000 0.292 2 V C -1.023 175.150 176.094 0.131 0.000 1.045 2 V CA -0.733 61.648 62.300 0.135 0.000 0.945 2 V CB 0.782 32.664 31.823 0.099 0.000 0.993 2 V HN -0.030 8.343 8.190 0.306 0.000 0.464 3 N N 4.454 123.217 118.700 0.104 0.000 2.399 3 N HA -0.062 4.742 4.740 0.106 0.000 0.259 3 N C 0.533 176.112 175.510 0.116 0.000 1.160 3 N CA 0.035 53.150 53.050 0.107 0.000 0.946 3 N CB 0.793 39.342 38.487 0.103 0.000 1.156 3 N HN 0.259 8.691 8.380 0.088 0.000 0.489 4 Q N 7.432 127.304 119.800 0.121 0.000 2.124 4 Q HA -0.409 3.999 4.340 0.114 0.000 0.202 4 Q C 1.525 177.614 176.000 0.149 0.000 0.977 4 Q CA 3.331 59.210 55.803 0.127 0.000 0.850 4 Q CB 0.081 28.889 28.738 0.117 0.000 0.901 4 Q HN 0.718 9.055 8.270 0.111 0.000 0.429 5 H N 0.634 119.752 119.070 0.080 0.000 2.326 5 H HA -0.255 4.356 4.556 0.092 0.000 0.301 5 H C 2.279 177.653 175.328 0.077 0.000 1.081 5 H CA 3.487 59.582 56.048 0.078 0.000 1.334 5 H CB 0.067 29.864 29.762 0.058 0.000 1.385 5 H HN -0.476 8.043 8.280 0.247 -0.092 0.504 6 L N -1.709 119.558 121.223 0.073 0.000 2.093 6 L HA -0.339 3.985 4.340 -0.028 0.000 0.208 6 L C 1.792 178.728 176.870 0.109 0.000 1.085 6 L CA 2.805 57.683 54.840 0.062 0.000 0.755 6 L CB -0.204 41.935 42.059 0.133 0.000 0.904 6 L HN -0.264 8.406 8.230 0.168 -0.340 0.435 7 C N 1.042 120.398 119.300 0.094 0.000 2.413 7 C HA -0.415 4.109 4.460 0.106 0.000 0.276 7 C C 2.129 177.158 174.990 0.064 0.000 1.236 7 C CA 3.911 62.985 59.018 0.093 0.000 1.735 7 C CB -1.778 26.010 27.740 0.079 0.000 2.031 7 C HN 0.353 8.638 8.230 0.092 0.000 0.474 8 G N -1.137 107.680 108.800 0.028 0.000 2.422 8 G HA2 -0.398 3.583 3.960 0.035 0.000 0.218 8 G HA3 -0.398 3.594 3.960 0.053 0.000 0.218 8 G C 1.050 175.823 174.900 -0.212 0.000 1.146 8 G CA 2.275 47.358 45.100 -0.029 0.000 0.769 8 G HN 0.465 8.674 8.290 0.039 0.105 0.547 9 S N 1.904 117.470 115.700 -0.222 0.000 2.368 9 S HA -0.286 4.002 4.470 -0.304 0.000 0.225 9 S C 2.068 176.506 174.600 -0.269 0.000 1.030 9 S CA 3.664 61.693 58.200 -0.285 0.000 0.999 9 S CB -0.231 62.779 63.200 -0.318 0.000 0.844 9 S HN -0.633 7.542 8.310 -0.201 0.014 0.459 10 H N 1.309 120.305 119.070 -0.124 0.000 2.395 10 H HA -0.129 4.378 4.556 -0.081 0.000 0.299 10 H C 2.722 177.986 175.328 -0.107 0.000 1.070 10 H CA 3.662 59.655 56.048 -0.091 0.000 1.356 10 H CB 0.324 30.051 29.762 -0.058 0.000 1.401 10 H HN -0.558 7.730 8.280 0.013 0.000 0.524 11 L N -1.398 119.816 121.223 -0.016 0.000 2.046 11 L HA -0.336 3.979 4.340 -0.042 0.000 0.208 11 L C 2.159 178.910 176.870 -0.199 0.000 1.077 11 L CA 3.337 58.129 54.840 -0.080 0.000 0.747 11 L CB -0.174 41.858 42.059 -0.045 0.000 0.896 11 L HN 0.292 8.444 8.230 -0.003 0.077 0.432 12 V N -4.983 114.758 119.914 -0.287 0.000 2.667 12 V HA -0.412 3.437 4.120 -0.452 0.000 0.252 12 V C 1.508 177.512 176.094 -0.149 0.000 1.065 12 V CA 3.595 65.716 62.300 -0.298 0.000 1.083 12 V CB -0.974 30.692 31.823 -0.261 0.000 0.692 12 V HN -0.041 7.959 8.190 -0.317 0.000 0.468 13 E N 0.815 120.954 120.200 -0.103 0.000 2.106 13 E HA -0.362 4.012 4.350 0.041 0.000 0.192 13 E C 2.012 178.622 176.600 0.018 0.000 0.984 13 E CA 3.170 59.560 56.400 -0.017 0.000 0.806 13 E CB -0.408 29.257 29.700 -0.058 0.000 0.750 13 E HN -0.703 7.573 8.360 -0.140 0.000 0.458 14 A N -0.011 122.782 122.820 -0.045 0.000 1.898 14 A HA -0.174 4.141 4.320 -0.009 0.000 0.216 14 A C 2.031 179.539 177.584 -0.128 0.000 1.181 14 A CA 3.143 55.149 52.037 -0.051 0.000 0.620 14 A CB -0.651 18.321 19.000 -0.047 0.000 0.819 14 A HN -0.053 7.985 8.150 -0.060 0.076 0.442 15 L N -1.849 119.200 121.223 -0.291 0.000 2.083 15 L HA -0.370 3.765 4.340 -0.341 0.000 0.209 15 L C 2.173 178.836 176.870 -0.346 0.000 1.083 15 L CA 2.841 57.370 54.840 -0.519 0.000 0.752 15 L CB -0.578 40.749 42.059 -1.221 0.000 0.899 15 L HN 0.140 8.094 8.230 -0.320 0.084 0.433 16 Y N 0.458 120.639 120.300 -0.199 0.000 2.114 16 Y HA -0.453 4.310 4.550 0.355 0.000 0.282 16 Y C 1.642 177.569 175.900 0.045 0.000 1.165 16 Y CA 3.693 61.858 58.100 0.108 0.000 1.148 16 Y CB -0.198 38.327 38.460 0.108 0.000 0.972 16 Y HN -0.272 7.901 8.280 -0.053 0.075 0.504 17 L N -3.471 117.673 121.223 -0.131 0.000 2.027 17 L HA -0.401 3.758 4.340 -0.302 0.000 0.206 17 L C 1.878 178.652 176.870 -0.160 0.000 1.074 17 L CA 2.737 57.476 54.840 -0.170 0.000 0.745 17 L CB 0.130 42.183 42.059 -0.010 0.000 0.898 17 L HN -0.705 7.561 8.230 0.060 0.000 0.433 18 V N -2.634 117.209 119.914 -0.117 0.000 2.358 18 V HA -0.450 3.628 4.120 -0.070 0.000 0.246 18 V C 1.878 177.925 176.094 -0.078 0.000 1.047 18 V CA 4.137 66.384 62.300 -0.087 0.000 1.035 18 V CB 0.348 32.126 31.823 -0.077 0.000 0.658 18 V HN -0.201 7.922 8.190 -0.112 0.000 0.452 19 C N -2.919 116.334 119.300 -0.077 0.000 2.485 19 C HA -0.082 4.381 4.460 0.005 0.000 0.277 19 C C 1.308 176.278 174.990 -0.034 0.000 1.376 19 C CA 1.349 60.365 59.018 -0.003 0.000 1.759 19 C CB -1.823 25.996 27.740 0.131 0.000 1.970 19 C HN 0.124 8.180 8.230 -0.108 0.110 0.509 20 G N 0.662 109.375 108.800 -0.144 0.000 2.614 20 G HA2 -0.455 3.309 3.960 -0.328 0.000 0.303 20 G HA3 -0.455 3.430 3.960 -0.125 0.000 0.303 20 G C -0.651 174.202 174.900 -0.078 0.000 1.270 20 G CA 1.364 46.361 45.100 -0.172 0.000 0.988 20 G HN -0.459 7.693 8.290 -0.230 0.000 0.551 21 E N 2.582 122.756 120.200 -0.042 0.000 2.267 21 E HA -0.323 4.026 4.350 -0.002 0.000 0.197 21 E C 1.559 178.168 176.600 0.014 0.000 0.998 21 E CA 1.974 58.370 56.400 -0.007 0.000 0.830 21 E CB -0.569 29.129 29.700 -0.003 0.000 0.751 21 E HN 0.371 8.702 8.360 -0.048 0.000 0.491 22 R N -1.112 119.403 120.500 0.026 0.000 2.148 22 R HA -0.212 4.154 4.340 0.043 0.000 0.227 22 R C 0.735 177.081 176.300 0.077 0.000 1.103 22 R CA 0.720 56.851 56.100 0.051 0.000 0.983 22 R CB 0.401 30.738 30.300 0.061 0.000 0.874 22 R HN -0.544 7.680 8.270 0.014 0.054 0.451 23 G N -0.924 107.935 108.800 0.098 0.000 2.750 23 G HA2 -0.291 3.745 3.960 0.126 0.000 0.228 23 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.228 23 G C -2.217 172.839 174.900 0.259 0.000 1.367 23 G CA -0.191 44.967 45.100 0.096 0.000 0.871 23 G HN -0.427 7.748 8.290 0.084 0.166 0.560 24 F N -5.831 114.159 119.950 0.067 0.000 2.770 24 F HA 0.283 4.930 4.527 0.201 0.000 0.313 24 F C -2.154 173.722 175.800 0.127 0.000 1.154 24 F CA -1.115 56.970 58.000 0.142 0.000 0.923 24 F CB 0.677 39.752 39.000 0.125 0.000 1.301 24 F HN -0.410 7.643 8.300 -0.411 0.000 0.449 25 F N 1.521 121.619 119.950 0.247 0.000 2.421 25 F HA 0.267 4.829 4.527 0.058 0.000 0.337 25 F C -0.978 175.060 175.800 0.397 0.000 1.105 25 F CA -1.099 57.008 58.000 0.177 0.000 1.049 25 F CB 1.544 40.605 39.000 0.101 0.000 1.139 25 F HN -0.279 8.425 8.300 0.674 0.000 0.479 26 Y N 7.048 127.552 120.300 0.341 0.000 2.356 26 Y HA 0.203 4.936 4.550 0.305 0.000 0.334 26 Y C -0.821 175.207 175.900 0.213 0.000 0.958 26 Y CA -1.091 57.194 58.100 0.307 0.000 1.196 26 Y CB 1.059 39.701 38.460 0.303 0.000 1.137 26 Y HN 0.029 8.514 8.280 0.342 0.000 0.485 27 T N 6.356 120.751 114.554 -0.264 0.000 3.150 27 T HA 0.461 4.678 4.350 -0.223 0.000 0.383 27 T C -0.971 173.483 174.700 -0.411 0.000 1.313 27 T CA -2.231 59.715 62.100 -0.258 0.000 1.235 27 T CB -0.352 68.490 68.868 -0.043 0.000 1.088 27 T HN 0.127 8.289 8.240 -0.130 0.000 0.556 28 P HA -0.085 4.120 4.420 -0.358 0.000 0.216 28 P C -0.873 176.342 177.300 -0.142 0.000 1.153 28 P CA 1.148 64.021 63.100 -0.378 0.000 0.844 28 P CB 0.552 32.075 31.700 -0.296 0.000 0.787 29 K N 0.000 120.336 120.400 -0.107 0.000 0.000 29 K HA 0.000 4.297 4.320 -0.039 0.000 0.000 29 K CA 0.000 56.257 56.287 -0.050 0.000 0.000 29 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 29 K HN 0.000 8.173 8.250 -0.129 0.000 0.000