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 3gky_1_D 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 V N 0.625 120.348 119.914 -0.318 0.000 3.156 2 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 2 V C -0.909 175.088 176.094 -0.162 0.000 1.468 2 V CA -1.182 60.878 62.300 -0.399 0.000 1.047 2 V CB 1.790 33.465 31.823 -0.247 0.000 1.078 2 V HN 1.039 nan 8.190 nan 0.000 0.468 3 N N 1.354 119.984 118.700 -0.116 0.000 2.427 3 N HA 0.061 4.801 4.740 -0.000 0.000 0.269 3 N C 0.878 176.408 175.510 0.034 0.000 1.235 3 N CA 0.247 53.294 53.050 -0.007 0.000 0.934 3 N CB 1.292 39.787 38.487 0.012 0.000 1.121 3 N HN 0.691 nan 8.380 nan 0.000 0.480 4 Q N 1.990 121.837 119.800 0.079 0.000 2.170 4 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 4 Q C 1.073 177.161 176.000 0.147 0.000 0.976 4 Q CA 1.420 57.287 55.803 0.106 0.000 0.858 4 Q CB -0.207 28.603 28.738 0.120 0.000 0.907 4 Q HN 0.715 nan 8.270 nan 0.000 0.433 5 H N 1.128 120.236 119.070 0.063 0.000 2.321 5 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 5 H C 1.944 177.312 175.328 0.066 0.000 1.087 5 H CA 1.535 57.625 56.048 0.070 0.000 1.319 5 H CB -0.212 29.582 29.762 0.053 0.000 1.379 5 H HN 0.087 nan 8.280 nan 0.000 0.501 6 L N -0.951 120.281 121.223 0.014 0.000 2.027 6 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 6 L C 3.010 179.908 176.870 0.046 0.000 1.074 6 L CA 1.209 56.040 54.840 -0.016 0.000 0.745 6 L CB -0.868 41.208 42.059 0.028 0.000 0.898 6 L HN 0.464 nan 8.230 nan 0.000 0.433 7 C N 0.934 120.241 119.300 0.011 0.000 2.398 7 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 7 C C 2.944 177.969 174.990 0.058 0.000 1.222 7 C CA 1.132 60.151 59.018 0.001 0.000 1.746 7 C CB -1.342 26.391 27.740 -0.011 0.000 2.039 7 C HN 0.662 nan 8.230 nan 0.000 0.470 8 G N -0.598 108.232 108.800 0.050 0.000 2.469 8 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 8 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 8 G C 1.918 176.749 174.900 -0.115 0.000 1.136 8 G CA 1.412 46.530 45.100 0.030 0.000 0.759 8 G HN 0.660 nan 8.290 nan 0.000 0.562 9 S N -0.235 115.394 115.700 -0.117 0.000 2.370 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 9 S C 2.123 176.633 174.600 -0.149 0.000 1.033 9 S CA 1.634 59.730 58.200 -0.173 0.000 1.011 9 S CB -0.522 62.567 63.200 -0.185 0.000 0.852 9 S HN 0.646 nan 8.310 nan 0.000 0.457 10 H N 0.358 119.357 119.070 -0.118 0.000 2.428 10 H HA 0.087 4.643 4.556 -0.000 0.000 0.296 10 H C 2.178 177.452 175.328 -0.091 0.000 1.062 10 H CA 1.351 57.346 56.048 -0.088 0.000 1.350 10 H CB -0.119 29.604 29.762 -0.064 0.000 1.403 10 H HN 0.374 nan 8.280 nan 0.000 0.533 11 L N 0.872 122.113 121.223 0.030 0.000 2.056 11 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 11 L C 2.833 179.626 176.870 -0.129 0.000 1.078 11 L CA 0.984 55.809 54.840 -0.024 0.000 0.749 11 L CB -0.367 41.713 42.059 0.036 0.000 0.901 11 L HN 0.167 nan 8.230 nan 0.000 0.433 12 V N -2.808 116.979 119.914 -0.212 0.000 2.515 12 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 12 V C 2.161 178.179 176.094 -0.128 0.000 1.058 12 V CA 1.847 64.008 62.300 -0.231 0.000 1.064 12 V CB -0.687 30.987 31.823 -0.248 0.000 0.675 12 V HN 0.513 nan 8.190 nan 0.000 0.461 13 E N 1.062 121.203 120.200 -0.099 0.000 2.106 13 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 13 E C 2.201 178.803 176.600 0.003 0.000 0.984 13 E CA 1.313 57.692 56.400 -0.034 0.000 0.806 13 E CB -0.323 29.323 29.700 -0.090 0.000 0.750 13 E HN 0.700 nan 8.360 nan 0.000 0.458 14 A N 0.829 123.615 122.820 -0.057 0.000 1.898 14 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 14 A C 2.153 179.647 177.584 -0.149 0.000 1.181 14 A CA 0.915 52.912 52.037 -0.067 0.000 0.620 14 A CB -0.569 18.398 19.000 -0.054 0.000 0.819 14 A HN 0.297 nan 8.150 nan 0.000 0.442 15 L N -1.972 119.067 121.223 -0.306 0.000 2.046 15 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 15 L C 2.587 179.159 176.870 -0.496 0.000 1.077 15 L CA 1.771 56.239 54.840 -0.620 0.000 0.747 15 L CB -0.617 40.629 42.059 -1.355 0.000 0.896 15 L HN 0.623 nan 8.230 nan 0.000 0.432 16 Y N 0.518 120.622 120.300 -0.326 0.000 2.145 16 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 16 Y C 2.334 178.232 175.900 -0.004 0.000 1.145 16 Y CA 1.776 59.896 58.100 0.034 0.000 1.148 16 Y CB -0.209 38.296 38.460 0.075 0.000 0.981 16 Y HN 0.066 nan 8.280 nan 0.000 0.507 17 L N -0.440 120.712 121.223 -0.119 0.000 2.027 17 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 17 L C 2.098 178.865 176.870 -0.172 0.000 1.074 17 L CA 1.911 56.652 54.840 -0.165 0.000 0.745 17 L CB -0.881 41.165 42.059 -0.021 0.000 0.898 17 L HN 0.163 nan 8.230 nan 0.000 0.433 18 V N -1.686 118.146 119.914 -0.137 0.000 2.535 18 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 18 V C 2.503 178.537 176.094 -0.100 0.000 1.045 18 V CA 1.409 63.644 62.300 -0.107 0.000 1.058 18 V CB -0.740 31.030 31.823 -0.089 0.000 0.689 18 V HN 0.574 nan 8.190 nan 0.000 0.461 19 C N 0.143 119.379 119.300 -0.106 0.000 2.457 19 C HA 0.350 4.810 4.460 -0.000 0.000 0.278 19 C C 2.200 177.164 174.990 -0.045 0.000 1.309 19 C CA 0.398 59.394 59.018 -0.036 0.000 1.735 19 C CB -1.219 26.561 27.740 0.067 0.000 1.992 19 C HN 0.816 nan 8.230 nan 0.000 0.493 20 G N 1.017 109.748 108.800 -0.114 0.000 2.596 20 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.304 20 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.304 20 G C 0.508 175.360 174.900 -0.080 0.000 1.189 20 G CA 0.723 45.736 45.100 -0.144 0.000 0.986 20 G HN 0.520 nan 8.290 nan 0.000 0.548 21 E N 1.140 121.306 120.200 -0.057 0.000 2.502 21 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 21 E C 2.504 179.086 176.600 -0.029 0.000 1.062 21 E CA 0.309 56.687 56.400 -0.038 0.000 0.867 21 E CB 0.021 29.702 29.700 -0.033 0.000 0.888 21 E HN 0.477 nan 8.360 nan 0.000 0.510 22 R N 0.600 121.089 120.500 -0.018 0.000 2.240 22 R HA 0.092 4.432 4.340 -0.000 0.000 0.203 22 R C 1.066 177.349 176.300 -0.028 0.000 1.011 22 R CA 0.464 56.556 56.100 -0.014 0.000 1.007 22 R CB -0.048 30.254 30.300 0.003 0.000 0.911 22 R HN 0.128 nan 8.270 nan 0.000 0.468 23 G N 1.637 110.437 108.800 -0.001 0.000 2.894 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.247 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.247 23 G C -0.312 174.606 174.900 0.030 0.000 1.442 23 G CA 0.028 45.089 45.100 -0.064 0.000 0.897 23 G HN 0.380 nan 8.290 nan 0.000 0.550 24 F N -3.715 116.094 119.950 -0.235 0.000 2.770 24 F HA 0.760 5.287 4.527 -0.000 0.000 0.313 24 F C -1.251 174.374 175.800 -0.292 0.000 1.154 24 F CA -2.175 55.693 58.000 -0.221 0.000 0.923 24 F CB 0.610 39.591 39.000 -0.033 0.000 1.301 24 F HN 0.556 nan 8.300 nan 0.000 0.449 25 F N 1.691 121.800 119.950 0.266 0.000 2.450 25 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 25 F C -0.932 175.094 175.800 0.375 0.000 1.093 25 F CA -1.076 57.032 58.000 0.180 0.000 1.003 25 F CB 1.693 40.753 39.000 0.101 0.000 1.151 25 F HN 0.581 nan 8.300 nan 0.000 0.474 26 Y N 2.321 122.858 120.300 0.395 0.000 2.376 26 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 26 Y C -0.433 175.591 175.900 0.206 0.000 0.970 26 Y CA -1.132 57.156 58.100 0.313 0.000 1.248 26 Y CB 1.107 39.759 38.460 0.320 0.000 1.117 26 Y HN 0.585 nan 8.280 nan 0.000 0.476 27 T N 4.969 119.341 114.554 -0.304 0.000 2.991 27 T HA 0.365 4.715 4.350 -0.000 0.000 0.347 27 T C -2.029 172.443 174.700 -0.379 0.000 1.122 27 T CA -1.753 60.183 62.100 -0.275 0.000 1.062 27 T CB 1.289 70.094 68.868 -0.105 0.000 1.043 27 T HN 0.395 nan 8.240 nan 0.000 0.491 28 P HA -0.123 nan 4.420 nan 0.000 0.212 28 P C 0.323 177.544 177.300 -0.131 0.000 1.174 28 P CA 1.119 64.042 63.100 -0.295 0.000 0.934 28 P CB 0.259 31.870 31.700 -0.148 0.000 0.791 29 K N -0.211 120.137 120.400 -0.088 0.000 2.484 29 K HA 0.482 4.802 4.320 -0.000 0.000 0.226 29 K C -0.226 176.344 176.600 -0.050 0.000 1.031 29 K CA -0.525 55.733 56.287 -0.049 0.000 1.026 29 K CB 0.583 33.068 32.500 -0.024 0.000 1.412 29 K HN 0.014 nan 8.250 nan 0.000 0.492 30 A N 0.000 122.788 122.820 -0.054 0.000 2.254 30 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 30 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 30 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486