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 2kq5_16_A DATA FIRST_RESID 1 DATA SEQUENCE EQVVAIASNI GGKQALETVQ RLLPVLCQAH GLTPEQVVAI ASHDGGKQAL DATA SEQUENCE E 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 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 Q N -0.114 119.685 119.800 -0.002 0.000 2.316 2 Q HA 0.270 4.609 4.340 -0.001 0.000 0.215 2 Q C 1.086 177.084 176.000 -0.003 0.000 1.020 2 Q CA -0.507 55.295 55.803 -0.002 0.000 0.970 2 Q CB 1.045 29.782 28.738 -0.002 0.000 1.187 2 Q HN -0.279 7.990 8.270 -0.002 0.000 0.546 3 V N -3.468 116.444 119.914 -0.003 0.000 2.392 3 V HA -0.301 3.817 4.120 -0.004 0.000 0.249 3 V C 0.389 176.480 176.094 -0.005 0.000 1.059 3 V CA 3.002 65.300 62.300 -0.004 0.000 1.051 3 V CB -0.418 31.403 31.823 -0.003 0.000 0.658 3 V HN 0.263 8.451 8.190 -0.002 0.000 0.455 4 V N -7.280 112.630 119.914 -0.006 0.000 3.490 4 V HA 0.240 4.354 4.120 -0.010 0.000 0.315 4 V C -0.561 175.528 176.094 -0.009 0.000 1.284 4 V CA -0.187 62.108 62.300 -0.008 0.000 1.233 4 V CB -2.989 28.829 31.823 -0.008 0.000 1.101 4 V HN -0.182 7.990 8.190 -0.004 0.015 0.425 5 A N 2.973 125.788 122.820 -0.007 0.000 1.971 5 A HA 0.210 4.525 4.320 -0.007 0.000 0.200 5 A C 1.094 178.675 177.584 -0.006 0.000 1.658 5 A CA 1.967 54.000 52.037 -0.006 0.000 0.962 5 A CB 1.229 20.227 19.000 -0.004 0.000 1.053 5 A HN -0.021 7.917 8.150 -0.006 0.209 0.533 6 I N -2.965 117.602 120.570 -0.005 0.000 2.335 6 I HA -0.418 3.750 4.170 -0.004 0.000 0.251 6 I C 1.474 177.588 176.117 -0.006 0.000 1.129 6 I CA 3.716 65.013 61.300 -0.005 0.000 1.402 6 I CB -0.381 37.617 38.000 -0.004 0.000 1.069 6 I HN -0.044 8.163 8.210 -0.005 0.000 0.424 7 A N -0.867 121.949 122.820 -0.008 0.000 1.984 7 A HA -0.115 4.201 4.320 -0.008 0.000 0.214 7 A C 1.146 178.722 177.584 -0.013 0.000 1.173 7 A CA 2.616 54.647 52.037 -0.009 0.000 0.673 7 A CB -0.374 18.621 19.000 -0.009 0.000 0.830 7 A HN -0.449 7.678 8.150 -0.008 0.019 0.453 8 S N -2.606 113.085 115.700 -0.014 0.000 2.362 8 S HA -0.301 4.155 4.470 -0.025 0.000 0.221 8 S C 1.253 175.844 174.600 -0.016 0.000 1.032 8 S CA 2.995 61.183 58.200 -0.020 0.000 0.973 8 S CB 0.172 63.358 63.200 -0.022 0.000 0.849 8 S HN -0.074 8.144 8.310 -0.012 0.084 0.465 9 N N 0.528 119.221 118.700 -0.010 0.000 2.106 9 N HA -0.187 4.550 4.740 -0.006 0.000 0.188 9 N C 1.621 177.128 175.510 -0.005 0.000 1.029 9 N CA 2.694 55.741 53.050 -0.006 0.000 0.848 9 N CB 0.514 38.999 38.487 -0.003 0.000 1.007 9 N HN 0.069 8.329 8.380 -0.009 0.114 0.423 10 I N 0.046 120.613 120.570 -0.005 0.000 2.493 10 I HA -0.139 4.030 4.170 -0.002 0.000 0.254 10 I C 1.121 177.235 176.117 -0.005 0.000 1.160 10 I CA 1.816 63.114 61.300 -0.004 0.000 1.445 10 I CB -0.103 37.895 38.000 -0.004 0.000 1.086 10 I HN -0.629 7.578 8.210 -0.006 0.000 0.433 11 G N -3.926 104.869 108.800 -0.008 0.000 2.848 11 G HA2 0.029 3.985 3.960 -0.007 0.000 0.208 11 G HA3 0.029 4.083 3.960 -0.013 -0.101 0.208 11 G C 0.584 175.478 174.900 -0.010 0.000 1.152 11 G CA -0.601 44.493 45.100 -0.010 0.000 0.789 11 G HN -0.339 7.834 8.290 -0.010 0.112 0.531 12 G N 1.053 109.848 108.800 -0.007 0.000 2.990 12 G HA2 -0.428 3.533 3.960 0.001 0.000 0.225 12 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.225 12 G C 0.065 174.960 174.900 -0.008 0.000 1.304 12 G CA 0.908 46.006 45.100 -0.003 0.000 0.816 12 G HN -0.211 7.870 8.290 -0.006 0.205 0.528 13 K N 4.832 125.218 120.400 -0.023 0.000 2.480 13 K HA 0.081 4.374 4.320 -0.045 0.000 0.241 13 K C -0.502 176.058 176.600 -0.067 0.000 1.261 13 K CA -1.393 54.862 56.287 -0.053 0.000 1.193 13 K CB -1.607 30.850 32.500 -0.072 0.000 1.598 13 K HN -0.233 7.904 8.250 -0.021 0.101 0.278 14 Q N 4.029 123.804 119.800 -0.043 0.000 2.061 14 Q HA -0.416 3.903 4.340 -0.032 0.001 0.204 14 Q C 0.923 176.888 176.000 -0.058 0.000 0.984 14 Q CA 3.970 59.751 55.803 -0.036 0.000 0.846 14 Q CB -0.021 28.709 28.738 -0.013 0.000 0.902 14 Q HN -0.180 8.022 8.270 -0.024 0.053 0.421 15 A N -4.862 117.909 122.820 -0.082 0.000 2.261 15 A HA -0.124 4.164 4.320 -0.055 0.000 0.208 15 A C -0.393 177.056 177.584 -0.224 0.000 1.223 15 A CA 0.953 52.925 52.037 -0.108 0.000 0.833 15 A CB -0.916 18.065 19.000 -0.032 0.000 0.830 15 A HN 0.363 8.472 8.150 -0.068 0.000 0.483 16 L N -4.160 116.934 121.223 -0.214 0.000 2.663 16 L HA 0.025 4.239 4.340 -0.209 0.000 0.218 16 L C 1.311 178.118 176.870 -0.104 0.000 1.043 16 L CA 1.462 56.180 54.840 -0.204 0.000 0.876 16 L CB 1.322 43.232 42.059 -0.248 0.000 1.263 16 L HN -0.539 7.379 8.230 -0.159 0.217 0.486 17 E N -0.099 120.053 120.200 -0.080 0.000 2.150 17 E HA -0.241 4.082 4.350 -0.044 0.000 0.193 17 E C 2.574 179.151 176.600 -0.038 0.000 0.985 17 E CA 2.954 59.324 56.400 -0.049 0.000 0.814 17 E CB -0.408 29.269 29.700 -0.038 0.000 0.752 17 E HN 0.306 8.612 8.360 -0.089 0.000 0.466 18 T N 0.890 115.420 114.554 -0.040 0.000 2.788 18 T HA -0.272 4.065 4.350 -0.021 0.000 0.268 18 T C 1.726 176.412 174.700 -0.023 0.000 1.044 18 T CA 4.186 66.269 62.100 -0.027 0.000 1.139 18 T CB -0.063 68.791 68.868 -0.024 0.000 0.867 18 T HN -0.685 7.507 8.240 -0.051 0.018 0.454 19 V N -0.442 119.453 119.914 -0.031 0.000 2.535 19 V HA -0.254 3.857 4.120 -0.014 0.000 0.246 19 V C 0.943 177.026 176.094 -0.018 0.000 1.045 19 V CA 2.424 64.711 62.300 -0.022 0.000 1.058 19 V CB -0.237 31.572 31.823 -0.023 0.000 0.689 19 V HN -0.835 7.315 8.190 -0.045 0.013 0.461 20 Q N 0.059 119.844 119.800 -0.025 0.000 2.119 20 Q HA -0.293 4.039 4.340 -0.015 0.000 0.201 20 Q C 1.967 177.959 176.000 -0.013 0.000 0.972 20 Q CA 2.503 58.295 55.803 -0.019 0.000 0.847 20 Q CB -0.136 28.588 28.738 -0.024 0.000 0.903 20 Q HN -0.373 7.876 8.270 -0.035 0.000 0.433 21 R N -2.591 117.901 120.500 -0.014 0.000 2.090 21 R HA -0.089 4.246 4.340 -0.009 0.000 0.228 21 R C 2.165 178.461 176.300 -0.006 0.000 1.110 21 R CA 1.808 57.903 56.100 -0.010 0.000 0.973 21 R CB 0.095 30.389 30.300 -0.011 0.000 0.869 21 R HN -0.154 8.105 8.270 -0.019 0.000 0.440 22 L N -1.728 119.492 121.223 -0.006 0.000 2.558 22 L HA -0.036 4.304 4.340 0.001 0.000 0.225 22 L C 1.034 177.905 176.870 0.002 0.000 1.128 22 L CA 0.863 55.702 54.840 -0.001 0.000 0.868 22 L CB -0.022 42.036 42.059 -0.001 0.000 1.006 22 L HN -0.594 7.631 8.230 -0.009 0.000 0.454 23 L N 2.034 123.257 121.223 -0.000 0.000 1.955 23 L HA -0.204 4.139 4.340 0.005 0.000 0.213 23 L C -1.415 175.459 176.870 0.006 0.000 1.072 23 L CA 6.265 61.106 54.840 0.003 0.000 0.755 23 L CB -2.412 39.647 42.059 -0.000 0.000 0.888 23 L HN -0.352 7.704 8.230 -0.004 0.172 0.432 24 P HA -0.219 4.204 4.420 0.005 0.000 0.217 24 P C 1.527 178.831 177.300 0.007 0.000 1.150 24 P CA 2.912 66.014 63.100 0.004 0.000 0.832 24 P CB -0.762 30.939 31.700 0.001 0.000 0.787 25 V N -0.458 119.461 119.914 0.008 0.000 2.261 25 V HA -0.488 3.638 4.120 0.010 0.000 0.246 25 V C 2.247 178.353 176.094 0.020 0.000 1.047 25 V CA 4.003 66.309 62.300 0.011 0.000 1.015 25 V CB -0.234 31.594 31.823 0.010 0.000 0.642 25 V HN -0.651 7.524 8.190 0.005 0.018 0.446 26 L N -0.933 120.303 121.223 0.022 0.000 2.141 26 L HA -0.258 4.109 4.340 0.045 0.000 0.209 26 L C 2.399 179.294 176.870 0.042 0.000 1.094 26 L CA 2.978 57.839 54.840 0.034 0.000 0.763 26 L CB -1.566 40.509 42.059 0.026 0.000 0.908 26 L HN 0.193 8.432 8.230 0.016 0.000 0.437 27 C N -1.457 117.859 119.300 0.027 0.000 2.429 27 C HA -0.308 4.169 4.460 0.029 0.000 0.277 27 C C 2.399 177.399 174.990 0.018 0.000 1.262 27 C CA 4.279 63.310 59.018 0.023 0.000 1.733 27 C CB -0.156 27.592 27.740 0.013 0.000 2.010 27 C HN 0.358 8.584 8.230 0.020 0.016 0.483 28 Q N -0.791 119.016 119.800 0.012 0.000 2.163 28 Q HA -0.161 4.175 4.340 -0.007 0.000 0.198 28 Q C 1.691 177.689 176.000 -0.003 0.000 0.954 28 Q CA 2.320 58.123 55.803 0.000 0.000 0.851 28 Q CB 0.334 29.071 28.738 -0.001 0.000 0.928 28 Q HN -0.283 7.995 8.270 0.014 0.000 0.459 29 A N -1.446 121.388 122.820 0.022 0.000 1.865 29 A HA -0.221 4.109 4.320 0.017 0.000 0.217 29 A C 1.041 178.652 177.584 0.045 0.000 1.191 29 A CA 2.450 54.512 52.037 0.042 0.000 0.623 29 A CB 0.032 19.077 19.000 0.074 0.000 0.826 29 A HN 0.152 8.214 8.150 0.028 0.105 0.444 30 H N -5.701 113.369 119.070 -0.001 0.000 3.899 30 H HA 0.068 4.624 4.556 -0.000 0.000 0.260 30 H C 0.627 175.955 175.328 -0.000 0.000 1.122 30 H CA 0.276 56.324 56.048 -0.000 0.000 1.165 30 H CB 3.339 33.101 29.762 -0.000 0.000 1.503 30 H HN -0.312 8.043 8.280 0.124 0.000 0.671 31 G N 0.029 108.890 108.800 0.101 0.000 2.137 31 G HA2 -0.351 3.664 3.960 0.040 0.000 0.237 31 G HA3 -0.351 3.636 3.960 0.045 0.000 0.237 31 G C -0.657 174.282 174.900 0.065 0.000 1.002 31 G CA 0.834 45.970 45.100 0.060 0.000 0.702 31 G HN 0.310 8.558 8.290 0.096 0.100 0.515 32 L N -2.094 119.175 121.223 0.076 0.000 2.265 32 L HA 0.141 4.505 4.340 0.041 0.000 0.195 32 L C 0.129 177.015 176.870 0.026 0.000 1.083 32 L CA 0.188 55.054 54.840 0.045 0.000 0.798 32 L CB 0.793 42.868 42.059 0.027 0.000 0.989 32 L HN -0.764 7.495 8.230 0.097 0.029 0.472 33 T N -3.309 111.261 114.554 0.025 0.000 3.501 33 T HA -0.203 4.156 4.350 0.015 0.000 0.411 33 T C -1.239 173.466 174.700 0.009 0.000 0.766 33 T CA -0.075 62.035 62.100 0.016 0.000 2.129 33 T CB -0.842 68.035 68.868 0.015 0.000 1.711 33 T HN 0.000 8.260 8.240 0.034 0.000 0.712 34 P HA -0.048 4.373 4.420 0.002 0.000 0.233 34 P C 1.010 178.312 177.300 0.002 0.000 1.167 34 P CA 1.393 64.493 63.100 0.000 0.000 0.770 34 P CB 0.153 31.849 31.700 -0.007 0.000 0.837 35 E N -0.619 119.582 120.200 0.003 0.000 2.118 35 E HA -0.365 3.986 4.350 0.002 0.000 0.195 35 E C 1.366 177.969 176.600 0.005 0.000 0.992 35 E CA 3.269 59.670 56.400 0.002 0.000 0.804 35 E CB -1.628 28.072 29.700 0.000 0.000 0.741 35 E HN 0.490 8.782 8.360 0.003 0.070 0.458 36 Q N -3.819 115.985 119.800 0.006 0.000 2.488 36 Q HA -0.152 4.194 4.340 0.010 0.000 0.211 36 Q C 0.961 176.970 176.000 0.015 0.000 0.967 36 Q CA 2.375 58.184 55.803 0.010 0.000 0.926 36 Q CB -0.229 28.515 28.738 0.009 0.000 0.992 36 Q HN -0.553 7.707 8.270 0.006 0.014 0.506 37 V N -1.912 118.009 119.914 0.012 0.000 3.431 37 V HA -0.028 4.100 4.120 0.014 0.000 0.253 37 V C 0.683 176.785 176.094 0.014 0.000 1.184 37 V CA 1.720 64.028 62.300 0.012 0.000 1.104 37 V CB 1.236 33.064 31.823 0.007 0.000 0.799 37 V HN -0.242 7.742 8.190 0.009 0.212 0.462 38 V N 1.530 121.452 119.914 0.013 0.000 2.690 38 V HA 0.020 4.148 4.120 0.014 0.000 0.240 38 V C 0.577 176.685 176.094 0.023 0.000 1.078 38 V CA 1.285 63.593 62.300 0.014 0.000 1.102 38 V CB 0.940 32.768 31.823 0.008 0.000 0.800 38 V HN -0.351 7.743 8.190 0.011 0.103 0.479 39 A N 1.710 124.543 122.820 0.022 0.000 1.872 39 A HA -0.092 4.247 4.320 0.032 0.000 0.214 39 A C 2.350 179.970 177.584 0.060 0.000 1.187 39 A CA 3.146 55.200 52.037 0.029 0.000 0.614 39 A CB -0.259 18.745 19.000 0.007 0.000 0.826 39 A HN 0.208 8.367 8.150 0.015 0.000 0.442 40 I N -1.302 119.300 120.570 0.054 0.000 2.286 40 I HA -0.415 3.836 4.170 0.135 0.000 0.248 40 I C 2.123 178.297 176.117 0.096 0.000 1.115 40 I CA 2.360 63.715 61.300 0.092 0.000 1.392 40 I CB -1.246 36.791 38.000 0.061 0.000 1.065 40 I HN -0.713 7.518 8.210 0.034 0.000 0.418 41 A N -0.383 122.470 122.820 0.055 0.000 1.877 41 A HA -0.349 3.988 4.320 0.028 0.000 0.216 41 A C 1.863 179.467 177.584 0.034 0.000 1.186 41 A CA 3.209 55.267 52.037 0.035 0.000 0.620 41 A CB -0.752 18.261 19.000 0.022 0.000 0.822 41 A HN 0.331 8.495 8.150 0.045 0.012 0.443 42 S N -0.313 115.415 115.700 0.047 0.000 2.383 42 S HA -0.261 4.370 4.470 0.022 -0.147 0.227 42 S C 1.919 176.554 174.600 0.059 0.000 1.026 42 S CA 3.345 61.571 58.200 0.042 0.000 0.981 42 S CB -0.007 63.219 63.200 0.043 0.000 0.818 42 S HN -0.436 7.905 8.310 0.050 0.000 0.472 43 H N 3.360 122.429 119.070 -0.000 0.000 2.326 43 H HA -0.237 4.319 4.556 -0.000 0.000 0.301 43 H C 1.718 177.046 175.328 0.000 0.000 1.081 43 H CA 3.861 59.908 56.048 0.000 0.000 1.334 43 H CB 0.323 30.085 29.762 0.000 0.000 1.385 43 H HN -0.078 8.309 8.280 0.179 0.000 0.504 44 D N -1.576 118.744 120.400 -0.135 0.000 2.123 44 D HA -0.096 4.343 4.640 -0.336 0.000 0.200 44 D C 0.864 177.092 176.300 -0.121 0.000 0.976 44 D CA 1.860 55.753 54.000 -0.178 0.000 0.831 44 D CB 1.103 41.877 40.800 -0.043 0.000 0.974 44 D HN -0.060 8.228 8.370 0.043 0.108 0.469 45 G N -2.736 106.027 108.800 -0.061 0.000 2.660 45 G HA2 0.374 4.302 3.960 -0.053 0.000 0.305 45 G HA3 0.374 4.317 3.960 -0.028 0.000 0.305 45 G C -1.348 173.534 174.900 -0.029 0.000 1.329 45 G CA -0.808 44.267 45.100 -0.043 0.000 1.000 45 G HN -0.006 8.150 8.290 -0.033 0.114 0.514 46 G N 5.385 114.165 108.800 -0.034 0.000 3.246 46 G HA2 -0.284 3.666 3.960 -0.016 0.000 0.196 46 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.196 46 G C 0.852 175.740 174.900 -0.020 0.000 2.019 46 G CA 0.611 45.700 45.100 -0.019 0.000 1.385 46 G HN -0.186 8.076 8.290 -0.047 0.000 0.484 47 K N 4.250 124.640 120.400 -0.016 0.000 2.147 47 K HA -0.250 4.074 4.320 0.006 0.000 0.205 47 K C 1.453 178.037 176.600 -0.027 0.000 1.049 47 K CA 2.515 58.800 56.287 -0.003 0.000 0.936 47 K CB -0.115 32.408 32.500 0.038 0.000 0.722 47 K HN 0.347 8.484 8.250 -0.013 0.105 0.446 48 Q N -2.487 117.270 119.800 -0.072 0.000 2.226 48 Q HA -0.146 4.150 4.340 -0.074 0.000 0.204 48 Q C 1.240 177.214 176.000 -0.042 0.000 0.975 48 Q CA 2.372 58.127 55.803 -0.078 0.000 0.866 48 Q CB -0.908 27.759 28.738 -0.117 0.000 0.915 48 Q HN 0.183 8.378 8.270 -0.093 0.019 0.440 49 A N -2.872 119.929 122.820 -0.032 0.000 2.251 49 A HA -0.028 4.279 4.320 -0.021 0.000 0.209 49 A C -0.011 177.566 177.584 -0.012 0.000 1.187 49 A CA 0.814 52.839 52.037 -0.021 0.000 0.823 49 A CB 0.419 19.408 19.000 -0.018 0.000 0.846 49 A HN -0.218 7.756 8.150 -0.035 0.156 0.486 50 L N -2.988 118.230 121.223 -0.009 0.000 2.577 50 L HA 0.179 4.517 4.340 -0.002 0.000 0.225 50 L C 0.629 177.499 176.870 0.001 0.000 1.053 50 L CA 0.117 54.956 54.840 -0.002 0.000 0.866 50 L CB 0.969 43.030 42.059 0.003 0.000 1.132 50 L HN -0.308 7.698 8.230 -0.013 0.216 0.486 51 E N 0.000 120.201 120.200 0.001 0.000 2.725 51 E HA 0.000 4.354 4.350 0.006 0.000 0.291 51 E CA 0.000 56.404 56.400 0.006 0.000 0.976 51 E CB 0.000 29.702 29.700 0.003 0.000 0.812 51 E HN 0.000 8.358 8.360 -0.004 0.000 0.440