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 2kbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYIPRAPRDG QAYVRKDGEW VLLSTFL 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.952 174.900 0.086 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 Y N 1.534 121.824 120.300 -0.017 0.000 2.299 2 Y HA 0.164 4.713 4.550 -0.002 0.000 0.326 2 Y C -0.658 175.238 175.900 -0.007 0.000 1.164 2 Y CA -0.738 57.360 58.100 -0.003 0.000 1.234 2 Y CB 1.138 39.605 38.460 0.012 0.000 1.219 2 Y HN -0.139 8.263 8.280 0.204 0.000 0.497 3 I N 6.781 126.956 120.570 -0.657 0.000 2.322 3 I HA 0.187 4.146 4.170 -0.351 0.000 0.292 3 I C -1.396 174.356 176.117 -0.608 0.000 1.060 3 I CA -3.487 57.509 61.300 -0.507 0.000 1.309 3 I CB -0.983 36.841 38.000 -0.294 0.000 1.415 3 I HN 0.024 7.815 8.210 -0.698 0.000 0.492 4 P HA 0.034 4.432 4.420 -0.037 0.000 0.274 4 P C -1.099 176.295 177.300 0.157 0.000 1.260 4 P CA -1.085 62.018 63.100 0.004 0.000 0.793 4 P CB 0.759 32.533 31.700 0.124 0.000 1.048 5 R N 0.172 120.752 120.500 0.133 0.000 2.522 5 R HA -0.192 4.188 4.340 0.066 0.000 0.284 5 R C -0.320 176.007 176.300 0.045 0.000 1.032 5 R CA 0.714 56.865 56.100 0.085 0.000 1.049 5 R CB 0.235 30.570 30.300 0.058 0.000 0.956 5 R HN 0.247 8.594 8.270 0.128 0.000 0.422 6 A N 7.778 130.504 122.820 -0.157 0.000 2.341 6 A HA 0.333 4.356 4.320 -0.495 0.000 0.326 6 A C -1.448 175.894 177.584 -0.404 0.000 1.402 6 A CA -3.009 48.706 52.037 -0.537 0.000 0.957 6 A CB 0.123 18.425 19.000 -1.164 0.000 1.151 6 A HN 0.111 8.192 8.150 -0.116 0.000 0.533 7 P HA 0.192 4.527 4.420 -0.254 -0.067 0.226 7 P C -1.045 175.914 177.300 -0.568 0.000 1.783 7 P CA -0.671 62.220 63.100 -0.349 0.000 0.980 7 P CB -1.534 30.033 31.700 -0.223 0.000 1.967 8 R N -2.256 117.923 120.500 -0.535 0.000 2.328 8 R HA -0.017 4.217 4.340 -0.672 -0.298 0.206 8 R C 0.059 176.165 176.300 -0.323 0.000 0.990 8 R CA 0.245 56.043 56.100 -0.504 0.000 1.085 8 R CB -0.311 29.733 30.300 -0.428 0.000 0.998 8 R HN -0.379 7.535 8.270 -0.461 0.079 0.484 9 D N -0.833 119.400 120.400 -0.280 0.000 2.845 9 D HA -0.084 4.459 4.640 -0.162 0.000 0.235 9 D C 0.009 176.205 176.300 -0.173 0.000 1.158 9 D CA -0.696 53.192 54.000 -0.187 0.000 0.990 9 D CB -2.703 38.009 40.800 -0.147 0.000 1.094 9 D HN -0.455 7.577 8.370 -0.314 0.149 0.486 10 G N 0.774 109.466 108.800 -0.180 0.000 2.227 10 G HA2 -0.267 3.626 3.960 -0.112 0.000 0.168 10 G HA3 -0.267 3.616 3.960 -0.128 0.000 0.168 10 G C -1.369 173.429 174.900 -0.170 0.000 1.006 10 G CA -0.139 44.874 45.100 -0.145 0.000 0.684 10 G HN -0.333 7.775 8.290 -0.195 0.065 0.489 11 Q N -0.669 118.967 119.800 -0.273 0.000 2.414 11 Q HA 0.242 4.487 4.340 -0.160 0.000 0.256 11 Q C -1.684 174.110 176.000 -0.344 0.000 0.974 11 Q CA -1.560 54.055 55.803 -0.313 0.000 0.723 11 Q CB 2.245 30.680 28.738 -0.505 0.000 1.281 11 Q HN -0.419 7.544 8.270 -0.327 0.110 0.470 12 A N 6.056 128.809 122.820 -0.112 0.000 2.639 12 A HA -0.014 4.254 4.320 -0.086 0.000 0.295 12 A C -1.462 176.231 177.584 0.181 0.000 1.443 12 A CA 0.158 52.183 52.037 -0.020 0.000 1.117 12 A CB -0.285 18.724 19.000 0.015 0.000 1.098 12 A HN 0.583 8.687 8.150 -0.077 0.000 0.552 13 Y N 3.711 123.985 120.300 -0.043 0.000 2.404 13 Y HA 0.507 5.369 4.550 0.135 -0.231 0.344 13 Y C 0.767 176.841 175.900 0.290 0.000 0.995 13 Y CA -2.462 55.697 58.100 0.097 0.000 1.201 13 Y CB 0.203 38.659 38.460 -0.008 0.000 1.151 13 Y HN -0.381 7.869 8.280 -0.050 0.000 0.517 14 V N 4.535 124.719 119.914 0.449 0.000 2.834 14 V HA 0.081 4.406 4.120 0.342 0.000 0.301 14 V C -1.035 175.281 176.094 0.369 0.000 1.066 14 V CA -2.265 60.251 62.300 0.361 0.000 1.052 14 V CB 2.526 34.497 31.823 0.246 0.000 1.021 14 V HN 0.843 9.166 8.190 0.379 0.095 0.480 15 R N 4.545 125.179 120.500 0.222 0.000 2.267 15 R HA 0.073 4.190 4.340 -0.371 0.000 0.319 15 R C -0.493 175.730 176.300 -0.128 0.000 1.067 15 R CA 0.465 56.526 56.100 -0.064 0.000 0.936 15 R CB 0.391 30.677 30.300 -0.023 0.000 1.006 15 R HN 0.198 8.601 8.270 0.221 0.000 0.452 16 K N 3.859 124.100 120.400 -0.265 0.000 2.409 16 K HA 0.272 4.513 4.320 -0.131 0.000 0.252 16 K C -1.246 175.205 176.600 -0.250 0.000 1.036 16 K CA -1.757 54.414 56.287 -0.193 0.000 0.871 16 K CB 2.878 35.293 32.500 -0.141 0.000 1.374 16 K HN -0.136 7.828 8.250 -0.476 0.000 0.459 17 D N -0.502 119.795 120.400 -0.173 0.000 2.356 17 D HA -0.110 4.427 4.640 -0.171 0.000 0.272 17 D C 0.634 176.818 176.300 -0.194 0.000 1.337 17 D CA 0.161 54.063 54.000 -0.162 0.000 0.970 17 D CB -1.764 38.973 40.800 -0.104 0.000 1.092 17 D HN 0.098 8.389 8.370 -0.131 0.000 0.516 18 G N 3.906 112.549 108.800 -0.261 0.000 2.212 18 G HA2 -0.366 3.390 3.960 -0.340 0.000 0.267 18 G HA3 -0.366 3.482 3.960 -0.186 0.000 0.267 18 G C -0.618 174.079 174.900 -0.339 0.000 1.002 18 G CA 0.706 45.635 45.100 -0.285 0.000 0.729 18 G HN -0.025 8.100 8.290 -0.276 0.000 0.517 19 E N 0.037 119.990 120.200 -0.411 0.000 2.238 19 E HA 0.308 4.504 4.350 -0.257 0.000 0.267 19 E C -1.745 174.573 176.600 -0.470 0.000 0.887 19 E CA -1.401 54.796 56.400 -0.338 0.000 0.769 19 E CB 2.720 32.307 29.700 -0.189 0.000 1.187 19 E HN -0.596 7.325 8.360 -0.420 0.187 0.416 20 W N 1.200 122.391 121.300 -0.180 0.000 2.475 20 W HA 0.295 4.850 4.660 -0.174 0.000 0.317 20 W C -0.231 175.839 176.519 -0.747 0.000 1.046 20 W CA -1.355 55.796 57.345 -0.324 0.000 1.215 20 W CB 1.988 31.366 29.460 -0.135 0.000 1.335 20 W HN 0.197 8.331 8.180 -0.078 0.000 0.471 21 V N 0.410 120.127 119.914 -0.329 0.000 2.760 21 V HA 0.452 4.245 4.120 -0.545 0.000 0.309 21 V C -1.508 174.530 176.094 -0.093 0.000 1.077 21 V CA -1.806 60.284 62.300 -0.350 0.000 0.910 21 V CB 3.904 35.719 31.823 -0.013 0.000 1.008 21 V HN 0.055 8.319 8.190 0.123 0.000 0.424 22 L N 6.155 127.370 121.223 -0.013 0.000 2.410 22 L HA 0.072 4.912 4.340 0.499 -0.201 0.273 22 L C 0.322 177.109 176.870 -0.139 0.000 1.152 22 L CA 0.869 55.830 54.840 0.201 0.000 0.855 22 L CB 0.600 42.765 42.059 0.176 0.000 1.129 22 L HN 0.407 8.549 8.230 -0.147 0.000 0.463 23 L N 1.461 122.658 121.223 -0.044 0.000 2.537 23 L HA 0.276 4.356 4.340 -0.433 0.000 0.224 23 L C 1.102 177.883 176.870 -0.149 0.000 1.065 23 L CA 1.563 56.363 54.840 -0.067 0.000 0.860 23 L CB 0.850 43.083 42.059 0.290 0.000 1.086 23 L HN 0.701 8.983 8.230 0.087 0.000 0.482 24 S N 1.787 117.438 115.700 -0.081 0.000 2.389 24 S HA -0.402 4.074 4.470 0.010 0.000 0.231 24 S C 1.414 175.958 174.600 -0.093 0.000 1.052 24 S CA 3.224 61.394 58.200 -0.049 0.000 1.053 24 S CB -1.005 62.167 63.200 -0.046 0.000 0.886 24 S HN 0.004 8.289 8.310 -0.041 0.000 0.456 25 T N 0.816 115.233 114.554 -0.230 0.000 2.778 25 T HA -0.224 4.056 4.350 -0.115 0.000 0.269 25 T C 1.051 175.678 174.700 -0.122 0.000 1.050 25 T CA 2.704 64.671 62.100 -0.222 0.000 1.137 25 T CB -0.108 68.559 68.868 -0.336 0.000 0.860 25 T HN -0.293 7.769 8.240 -0.278 0.011 0.468 26 F N -0.325 119.642 119.950 0.029 0.000 2.113 26 F HA -0.184 4.354 4.527 0.019 0.000 0.297 26 F C 0.802 176.613 175.800 0.019 0.000 1.103 26 F CA 2.087 60.100 58.000 0.022 0.000 1.248 26 F CB -0.330 38.685 39.000 0.024 0.000 0.999 26 F HN -0.140 7.704 8.300 -0.509 0.150 0.475 27 L N 0.000 121.346 121.223 0.205 0.000 2.949 27 L HA 0.000 4.407 4.340 0.112 0.000 0.249 27 L CA 0.000 54.911 54.840 0.118 0.000 0.813 27 L CB 0.000 42.124 42.059 0.108 0.000 0.961 27 L HN 0.000 8.352 8.230 0.203 0.000 0.502