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 1vkt_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 4.506 4.527 -0.035 0.000 0.279 1 F C 0.000 175.785 175.800 -0.025 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 2 V N -1.351 118.581 119.914 0.031 0.000 3.155 2 V HA 0.381 4.501 4.120 -0.001 0.000 0.313 2 V C -0.102 175.969 176.094 -0.039 0.000 1.162 2 V CA -0.802 61.500 62.300 0.003 0.000 1.048 2 V CB 1.720 33.563 31.823 0.035 0.000 1.092 2 V HN -0.317 7.893 8.190 0.034 0.000 0.447 3 N N -0.626 118.059 118.700 -0.025 0.000 6.033 3 N HA -0.303 4.445 4.740 0.013 0.000 0.390 3 N C -1.296 174.171 175.510 -0.071 0.000 0.990 3 N CA 1.281 54.324 53.050 -0.013 0.000 2.241 3 N CB 0.352 38.844 38.487 0.009 0.000 0.663 3 N HN 0.160 8.534 8.380 -0.011 0.000 0.622 4 Q N -1.238 118.534 119.800 -0.047 0.000 2.943 4 Q HA 0.022 4.215 4.340 -0.245 0.000 0.341 4 Q C -1.513 174.374 176.000 -0.188 0.000 0.858 4 Q CA -0.430 55.211 55.803 -0.270 0.000 0.804 4 Q CB 2.903 31.302 28.738 -0.566 0.000 1.399 4 Q HN 0.143 8.470 8.270 0.095 0.000 0.511 5 H N -3.314 115.720 119.070 -0.060 0.000 2.882 5 H HA -0.121 4.411 4.556 -0.040 0.000 0.340 5 H C -1.399 173.898 175.328 -0.052 0.000 1.195 5 H CA 0.440 56.461 56.048 -0.046 0.000 1.152 5 H CB -1.515 28.227 29.762 -0.034 0.000 1.590 5 H HN 0.268 8.158 8.280 -0.650 0.000 0.421 6 L N 0.293 121.502 121.223 -0.023 0.000 2.641 6 L HA 0.331 4.812 4.340 -0.025 -0.156 0.207 6 L C 1.514 178.333 176.870 -0.084 0.000 1.049 6 L CA 0.846 55.655 54.840 -0.052 0.000 0.866 6 L CB -0.037 41.965 42.059 -0.096 0.000 1.264 6 L HN -0.113 8.072 8.230 -0.074 0.000 0.483 7 C N -2.614 116.629 119.300 -0.095 0.000 2.399 7 C HA -0.423 3.920 4.460 -0.195 0.000 0.248 7 C C 1.652 176.512 174.990 -0.216 0.000 1.027 7 C CA 2.059 61.010 59.018 -0.112 0.000 1.921 7 C CB -1.874 25.896 27.740 0.050 0.000 2.260 7 C HN 0.115 8.291 8.230 -0.090 0.000 0.431 8 G N -0.148 108.618 108.800 -0.058 0.000 2.226 8 G HA2 -0.359 3.712 3.960 0.186 0.000 0.166 8 G HA3 -0.359 3.619 3.960 0.030 0.000 0.166 8 G C 1.132 175.915 174.900 -0.195 0.000 1.629 8 G CA 1.237 46.329 45.100 -0.013 0.000 1.008 8 G HN -0.243 8.012 8.290 -0.008 0.031 0.410 9 S N 0.511 116.156 115.700 -0.092 0.000 2.595 9 S HA -0.176 4.224 4.470 -0.117 0.000 0.235 9 S C 1.147 175.654 174.600 -0.156 0.000 0.974 9 S CA 1.696 59.832 58.200 -0.107 0.000 0.942 9 S CB -0.838 62.341 63.200 -0.035 0.000 0.766 9 S HN 0.318 8.610 8.310 -0.031 0.000 0.536 10 D N 2.036 122.331 120.400 -0.175 0.000 2.259 10 D HA -0.022 4.542 4.640 -0.126 0.000 0.216 10 D C 1.868 178.024 176.300 -0.239 0.000 0.961 10 D CA 2.860 56.765 54.000 -0.159 0.000 0.878 10 D CB 0.009 40.745 40.800 -0.108 0.000 1.009 10 D HN -0.483 7.691 8.370 -0.169 0.094 0.490 11 L N -0.412 120.604 121.223 -0.345 0.000 2.201 11 L HA -0.295 3.876 4.340 -0.282 0.000 0.212 11 L C 1.914 178.483 176.870 -0.502 0.000 1.105 11 L CA 2.595 57.193 54.840 -0.405 0.000 0.775 11 L CB -0.008 41.753 42.059 -0.496 0.000 0.913 11 L HN -0.712 7.183 8.230 -0.362 0.118 0.440 12 V N -1.083 118.487 119.914 -0.573 0.000 2.231 12 V HA -0.450 3.304 4.120 -0.610 0.000 0.240 12 V C 1.696 177.467 176.094 -0.539 0.000 1.039 12 V CA 3.553 65.535 62.300 -0.531 0.000 0.998 12 V CB -0.431 31.214 31.823 -0.296 0.000 0.639 12 V HN -0.617 7.204 8.190 -0.572 0.025 0.451 13 E N -0.671 119.366 120.200 -0.272 0.000 2.038 13 E HA -0.387 3.910 4.350 -0.089 0.000 0.195 13 E C 2.308 178.859 176.600 -0.081 0.000 1.000 13 E CA 3.189 59.505 56.400 -0.141 0.000 0.803 13 E CB -0.079 29.570 29.700 -0.085 0.000 0.750 13 E HN -0.435 7.688 8.360 -0.214 0.108 0.448 14 A N -1.541 121.211 122.820 -0.113 0.000 2.032 14 A HA -0.236 4.107 4.320 0.038 0.000 0.221 14 A C 2.340 179.852 177.584 -0.121 0.000 1.165 14 A CA 2.641 54.642 52.037 -0.059 0.000 0.645 14 A CB -0.784 18.160 19.000 -0.093 0.000 0.807 14 A HN -0.041 7.922 8.150 -0.152 0.096 0.453 15 L N -1.978 119.061 121.223 -0.308 0.000 2.056 15 L HA -0.343 3.856 4.340 -0.236 0.000 0.207 15 L C 1.361 178.056 176.870 -0.292 0.000 1.078 15 L CA 3.126 57.729 54.840 -0.395 0.000 0.749 15 L CB -0.050 41.558 42.059 -0.752 0.000 0.901 15 L HN -0.574 7.247 8.230 -0.395 0.172 0.433 16 Y N -1.633 118.400 120.300 -0.445 0.000 2.283 16 Y HA -0.427 4.359 4.550 0.394 0.000 0.285 16 Y C 0.681 176.604 175.900 0.039 0.000 1.176 16 Y CA 2.792 60.930 58.100 0.063 0.000 1.229 16 Y CB -0.586 37.980 38.460 0.177 0.000 0.975 16 Y HN -0.276 7.656 8.280 -0.418 0.097 0.537 17 L N -4.820 116.237 121.223 -0.277 0.000 2.354 17 L HA -0.091 3.851 4.340 -0.663 0.000 0.212 17 L C 0.701 177.462 176.870 -0.183 0.000 1.091 17 L CA 1.410 56.041 54.840 -0.349 0.000 0.828 17 L CB 0.228 42.246 42.059 -0.069 0.000 0.973 17 L HN -0.649 7.393 8.230 -0.010 0.182 0.461 18 V N -1.430 118.413 119.914 -0.118 0.000 2.374 18 V HA -0.173 3.916 4.120 -0.052 0.000 0.241 18 V C 0.166 176.231 176.094 -0.048 0.000 1.034 18 V CA 2.261 64.522 62.300 -0.065 0.000 1.037 18 V CB 0.608 32.403 31.823 -0.047 0.000 0.682 18 V HN -0.630 7.347 8.190 -0.125 0.138 0.463 19 C N -3.026 116.257 119.300 -0.027 0.000 2.793 19 C HA 0.135 4.614 4.460 0.032 0.000 0.285 19 C C 0.295 175.317 174.990 0.053 0.000 1.325 19 C CA 2.249 61.294 59.018 0.043 0.000 1.694 19 C CB 1.045 28.861 27.740 0.125 0.000 2.151 19 C HN 0.156 8.241 8.230 -0.057 0.111 0.532 20 G N -0.235 108.639 108.800 0.124 0.000 2.249 20 G HA2 -0.365 3.717 3.960 0.203 0.000 0.273 20 G HA3 -0.365 3.571 3.960 -0.040 0.000 0.273 20 G C -0.288 174.677 174.900 0.108 0.000 1.036 20 G CA 0.667 45.825 45.100 0.096 0.000 0.824 20 G HN -0.159 8.259 8.290 0.213 0.000 0.504 21 E N 0.909 121.202 120.200 0.155 0.000 2.028 21 E HA -0.005 4.382 4.350 0.062 0.000 0.275 21 E C -0.345 176.287 176.600 0.053 0.000 1.171 21 E CA -0.881 55.574 56.400 0.092 0.000 1.186 21 E CB -1.103 28.659 29.700 0.103 0.000 1.256 21 E HN 0.054 8.545 8.360 0.248 0.018 0.474 22 R N -1.794 118.725 120.500 0.031 0.000 3.591 22 R HA -0.315 4.020 4.340 -0.008 0.000 0.268 22 R C -0.742 175.494 176.300 -0.107 0.000 1.102 22 R CA 0.760 56.849 56.100 -0.018 0.000 0.732 22 R CB -1.857 28.436 30.300 -0.012 0.000 1.117 22 R HN -0.230 8.025 8.270 0.049 0.044 0.472 23 G N -3.679 104.994 108.800 -0.212 0.000 2.340 23 G HA2 -0.214 3.106 3.960 -1.066 0.000 0.527 23 G HA3 -0.214 3.532 3.960 -0.356 0.000 0.527 23 G C -2.829 171.805 174.900 -0.444 0.000 1.381 23 G CA -0.720 44.035 45.100 -0.574 0.000 1.001 23 G HN -0.309 7.896 8.290 -0.093 0.030 0.626 24 F N -4.023 116.016 119.950 0.148 0.000 2.817 24 F HA 0.308 4.961 4.527 0.209 0.000 0.317 24 F C -2.053 173.925 175.800 0.296 0.000 1.168 24 F CA -1.724 56.392 58.000 0.193 0.000 0.911 24 F CB 1.488 40.568 39.000 0.133 0.000 1.337 24 F HN -0.384 7.389 8.300 -0.879 0.000 0.464 25 F N 0.681 120.858 119.950 0.377 0.000 2.991 25 F HA 0.586 5.319 4.527 0.344 0.000 0.355 25 F C -2.375 173.592 175.800 0.279 0.000 1.262 25 F CA -1.173 56.998 58.000 0.286 0.000 1.127 25 F CB 1.423 40.512 39.000 0.149 0.000 1.447 25 F HN 0.467 9.088 8.300 0.534 0.000 0.584 26 Y N 6.259 126.381 120.300 -0.296 0.000 2.631 26 Y HA 0.448 4.601 4.550 -0.662 0.000 0.328 26 Y C -1.638 174.078 175.900 -0.307 0.000 1.118 26 Y CA -2.493 55.356 58.100 -0.418 0.000 1.206 26 Y CB 1.597 39.936 38.460 -0.201 0.000 1.337 26 Y HN 0.050 8.577 8.280 0.413 0.000 0.515 27 T N 1.242 115.176 114.554 -1.033 0.000 2.780 27 T HA 0.080 4.072 4.350 -0.596 0.000 0.294 27 T C -0.654 173.223 174.700 -1.372 0.000 0.949 27 T CA -0.620 60.952 62.100 -0.879 0.000 1.074 27 T CB 0.824 69.433 68.868 -0.432 0.000 0.910 27 T HN 0.017 7.865 8.240 -0.654 0.000 0.501 28 K N 5.204 125.115 120.400 -0.814 0.000 2.328 28 K HA 0.344 4.447 4.320 -0.362 0.000 0.246 28 K C -1.930 174.581 176.600 -0.149 0.000 0.955 28 K CA -3.022 53.019 56.287 -0.409 0.000 0.817 28 K CB 0.429 32.877 32.500 -0.086 0.000 1.208 28 K HN 0.054 7.995 8.250 -0.515 0.000 0.432 29 P HA 0.098 4.496 4.420 -0.036 0.000 0.281 29 P C -0.712 176.587 177.300 -0.002 0.000 1.252 29 P CA 0.226 63.315 63.100 -0.019 0.000 0.778 29 P CB -0.183 31.522 31.700 0.009 0.000 0.895 30 T N 0.000 114.551 114.554 -0.006 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.102 62.100 0.004 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 8.232 8.240 -0.013 0.000 0.658