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 2khg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAWKNFWSSL RKGFYDGEAG RAIRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 1 G C 0.000 174.714 174.900 -0.310 0.000 0.946 1 G CA 0.000 44.917 45.100 -0.305 0.000 0.502 2 A N 2.024 124.792 122.820 -0.088 0.000 2.024 2 A HA -0.070 4.229 4.320 -0.036 0.000 0.220 2 A C 1.487 179.086 177.584 0.025 0.000 1.164 2 A CA 2.487 54.517 52.037 -0.010 0.000 0.643 2 A CB -0.863 18.177 19.000 0.066 0.000 0.806 2 A HN 0.380 8.533 8.150 0.006 0.000 0.451 3 W N -5.003 116.325 121.300 0.046 0.000 2.523 3 W HA -0.007 4.632 4.660 -0.035 0.000 0.278 3 W C 0.737 177.300 176.519 0.073 0.000 1.236 3 W CA 1.230 58.589 57.345 0.023 0.000 1.306 3 W CB -0.430 29.058 29.460 0.047 0.000 1.101 3 W HN -0.240 7.943 8.180 0.054 0.029 0.577 4 K N 1.610 121.470 120.400 -0.900 0.000 2.155 4 K HA -0.362 3.770 4.320 -0.314 0.000 0.203 4 K C 1.754 178.251 176.600 -0.171 0.000 1.052 4 K CA 2.728 58.587 56.287 -0.714 0.000 0.948 4 K CB -0.507 31.338 32.500 -1.091 0.000 0.728 4 K HN -0.333 6.951 8.250 -1.442 0.101 0.448 5 N N -0.309 118.291 118.700 -0.166 0.000 2.094 5 N HA -0.324 4.372 4.740 -0.073 0.000 0.191 5 N C 1.689 177.195 175.510 -0.007 0.000 1.023 5 N CA 3.640 56.649 53.050 -0.068 0.000 0.857 5 N CB -0.116 38.332 38.487 -0.065 0.000 1.013 5 N HN -0.273 7.940 8.380 -0.244 0.021 0.426 6 F N 0.158 120.020 119.950 -0.147 0.000 2.102 6 F HA -0.271 4.177 4.527 -0.131 0.000 0.298 6 F C 1.297 177.022 175.800 -0.126 0.000 1.105 6 F CA 3.427 61.308 58.000 -0.198 0.000 1.239 6 F CB -0.024 38.757 39.000 -0.365 0.000 0.991 6 F HN -0.825 7.525 8.300 0.096 0.008 0.474 7 W N -2.937 118.564 121.300 0.336 0.000 2.342 7 W HA -0.518 4.327 4.660 0.310 0.000 0.297 7 W C 2.016 178.603 176.519 0.114 0.000 1.213 7 W CA 2.528 60.013 57.345 0.234 0.000 1.251 7 W CB -0.205 29.367 29.460 0.187 0.000 1.136 7 W HN -0.720 7.531 8.180 0.119 0.000 0.526 8 S N -2.466 113.388 115.700 0.257 0.000 2.383 8 S HA -0.373 4.187 4.470 0.151 0.000 0.229 8 S C 2.055 176.712 174.600 0.094 0.000 1.030 8 S CA 3.967 62.247 58.200 0.133 0.000 1.002 8 S CB -0.420 62.808 63.200 0.046 0.000 0.829 8 S HN 0.004 8.347 8.310 0.218 0.098 0.467 9 S N 2.311 118.029 115.700 0.030 0.000 2.345 9 S HA -0.285 4.169 4.470 -0.026 0.000 0.220 9 S C 2.015 176.644 174.600 0.048 0.000 1.031 9 S CA 3.668 61.847 58.200 -0.036 0.000 0.996 9 S CB -0.129 62.940 63.200 -0.219 0.000 0.882 9 S HN -0.779 7.425 8.310 0.009 0.111 0.445 10 L N 0.479 121.773 121.223 0.117 0.000 2.043 10 L HA -0.459 3.984 4.340 0.172 0.000 0.212 10 L C 1.899 178.918 176.870 0.248 0.000 1.075 10 L CA 3.238 58.210 54.840 0.220 0.000 0.752 10 L CB -0.789 41.495 42.059 0.375 0.000 0.891 10 L HN -0.561 7.738 8.230 0.114 0.000 0.432 11 R N -0.905 119.741 120.500 0.243 0.000 2.082 11 R HA -0.445 4.030 4.340 0.226 0.000 0.234 11 R C 2.445 178.917 176.300 0.288 0.000 1.136 11 R CA 3.843 60.088 56.100 0.241 0.000 0.935 11 R CB -0.245 30.178 30.300 0.205 0.000 0.842 11 R HN -0.228 8.189 8.270 0.255 0.005 0.430 12 K N -1.687 118.835 120.400 0.204 0.000 2.152 12 K HA -0.267 4.165 4.320 0.186 0.000 0.206 12 K C 2.648 179.356 176.600 0.179 0.000 1.048 12 K CA 2.634 59.019 56.287 0.163 0.000 0.933 12 K CB -0.667 31.869 32.500 0.059 0.000 0.721 12 K HN -0.607 7.738 8.250 0.158 0.000 0.447 13 G N -1.375 107.527 108.800 0.170 0.000 2.404 13 G HA2 -0.180 3.837 3.960 0.094 0.000 0.214 13 G HA3 -0.180 3.859 3.960 0.130 0.000 0.214 13 G C 1.639 176.649 174.900 0.184 0.000 1.189 13 G CA 1.550 46.736 45.100 0.144 0.000 0.789 13 G HN -0.272 7.992 8.290 0.167 0.126 0.533 14 F N 4.079 124.095 119.950 0.109 0.000 2.293 14 F HA -0.267 4.299 4.527 0.066 0.000 0.300 14 F C 0.470 176.321 175.800 0.084 0.000 1.086 14 F CA 2.279 60.328 58.000 0.081 0.000 1.375 14 F CB 0.418 39.457 39.000 0.065 0.000 1.045 14 F HN 0.130 8.663 8.300 0.388 0.000 0.516 15 Y N -1.951 118.487 120.300 0.230 0.000 2.256 15 Y HA -0.449 4.226 4.550 0.208 0.000 0.288 15 Y C 0.300 176.220 175.900 0.033 0.000 1.155 15 Y CA 3.010 61.196 58.100 0.144 0.000 1.203 15 Y CB 0.016 38.540 38.460 0.107 0.000 0.980 15 Y HN -0.369 8.153 8.280 0.453 0.030 0.530 16 D N -2.938 117.574 120.400 0.186 0.000 2.587 16 D HA 0.176 4.879 4.640 0.105 0.000 0.233 16 D C 0.017 176.292 176.300 -0.040 0.000 1.213 16 D CA -0.494 53.552 54.000 0.076 0.000 0.827 16 D CB 0.312 41.147 40.800 0.058 0.000 1.006 16 D HN -0.731 7.619 8.370 0.183 0.130 0.490 17 G N -1.412 107.293 108.800 -0.160 0.000 2.754 17 G HA2 0.223 4.074 3.960 -0.181 0.000 0.205 17 G HA3 0.223 3.916 3.960 -0.444 0.000 0.205 17 G C -0.328 174.381 174.900 -0.320 0.000 1.213 17 G CA 0.823 45.749 45.100 -0.290 0.000 0.616 17 G HN -0.353 7.688 8.290 -0.157 0.155 0.900 18 E N 1.545 121.485 120.200 -0.433 0.000 2.099 18 E HA 0.018 4.245 4.350 -0.205 0.000 0.191 18 E C 2.416 178.960 176.600 -0.093 0.000 0.962 18 E CA 1.621 57.876 56.400 -0.242 0.000 0.826 18 E CB 0.351 29.962 29.700 -0.148 0.000 0.788 18 E HN -0.505 7.506 8.360 -0.582 0.000 0.461 19 A N -0.852 121.928 122.820 -0.068 0.000 2.070 19 A HA -0.104 4.442 4.320 -0.016 -0.236 0.220 19 A C 1.081 178.671 177.584 0.009 0.000 1.159 19 A CA 1.942 53.969 52.037 -0.016 0.000 0.656 19 A CB -0.623 18.375 19.000 -0.003 0.000 0.800 19 A HN 0.058 8.152 8.150 -0.093 0.000 0.453 20 G N -3.385 105.411 108.800 -0.007 0.000 2.462 20 G HA2 -0.259 3.714 3.960 0.022 0.000 0.220 20 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.220 20 G C 0.690 175.586 174.900 -0.007 0.000 1.121 20 G CA 0.839 45.939 45.100 -0.001 0.000 0.758 20 G HN -0.042 8.190 8.290 -0.036 0.037 0.559 21 R N 0.040 120.529 120.500 -0.019 0.000 2.128 21 R HA 0.065 4.398 4.340 -0.011 0.000 0.211 21 R C -0.783 175.515 176.300 -0.004 0.000 1.067 21 R CA 0.319 56.410 56.100 -0.014 0.000 1.010 21 R CB 1.860 32.147 30.300 -0.022 0.000 0.922 21 R HN -0.405 7.704 8.270 -0.032 0.142 0.457 22 A N -2.462 120.356 122.820 -0.002 0.000 2.513 22 A HA 0.244 4.569 4.320 0.008 0.000 0.296 22 A C -1.553 176.036 177.584 0.008 0.000 1.052 22 A CA -0.390 51.650 52.037 0.005 0.000 0.714 22 A CB 1.583 20.585 19.000 0.003 0.000 1.279 22 A HN -0.581 7.565 8.150 -0.008 0.000 0.397 23 I N 0.992 121.572 120.570 0.016 0.000 2.927 23 I HA -0.111 4.067 4.170 0.013 0.000 0.268 23 I C 0.732 176.858 176.117 0.014 0.000 1.153 23 I CA 2.223 63.536 61.300 0.021 0.000 1.459 23 I CB 0.152 38.178 38.000 0.043 0.000 1.149 23 I HN 0.558 8.779 8.210 0.018 0.000 0.443 24 R N -1.519 118.990 120.500 0.014 0.000 2.310 24 R HA 0.166 4.512 4.340 0.010 0.000 0.199 24 R C 0.448 176.753 176.300 0.008 0.000 0.891 24 R CA 0.212 56.319 56.100 0.011 0.000 1.060 24 R CB 0.201 30.509 30.300 0.013 0.000 1.188 24 R HN -0.064 8.215 8.270 0.015 0.000 0.607 25 R N 0.000 120.505 120.500 0.008 0.000 0.000 25 R HA 0.000 4.344 4.340 0.006 0.000 0.000 25 R CA 0.000 56.104 56.100 0.006 0.000 0.000 25 R CB 0.000 30.304 30.300 0.006 0.000 0.000 25 R HN 0.000 8.276 8.270 0.010 0.000 0.000