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 2kke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGRRPGGGL KDTKPVVVRL YPDEIEALKS RVPANTSMSA YIRRIILNHL DATA SEQUENCE EDE 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 1.629 121.542 119.914 -0.003 0.000 2.535 2 V HA 0.075 4.193 4.120 -0.004 0.000 0.246 2 V C -0.254 175.837 176.094 -0.004 0.000 1.045 2 V CA 1.215 63.513 62.300 -0.003 0.000 1.058 2 V CB 0.534 32.355 31.823 -0.003 0.000 0.689 2 V HN -0.106 8.083 8.190 -0.002 0.000 0.461 3 G N -1.403 107.395 108.800 -0.004 0.000 5.473 3 G HA2 0.035 3.993 3.960 -0.005 0.000 0.206 3 G HA3 0.035 3.993 3.960 -0.005 0.000 0.206 3 G C -1.367 173.531 174.900 -0.003 0.000 0.904 3 G CA -0.353 44.745 45.100 -0.004 0.000 0.697 3 G HN -0.436 7.852 8.290 -0.003 0.000 0.279 4 R N -1.132 119.367 120.500 -0.002 0.000 2.651 4 R HA 0.307 4.646 4.340 -0.002 0.000 0.278 4 R C -1.368 174.931 176.300 -0.001 0.000 1.010 4 R CA -0.674 55.425 56.100 -0.002 0.000 0.896 4 R CB 2.170 32.469 30.300 -0.001 0.000 1.211 4 R HN -0.284 7.984 8.270 -0.002 0.000 0.456 5 R N 2.355 122.854 120.500 -0.001 0.000 2.787 5 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 5 R C -2.070 174.230 176.300 0.000 0.000 0.993 5 R CA -2.745 53.355 56.100 -0.000 0.000 0.993 5 R CB -0.157 30.143 30.300 -0.000 0.000 1.155 5 R HN 0.178 8.448 8.270 -0.001 0.000 0.486 6 P HA -0.101 4.320 4.420 0.001 0.000 0.261 6 P C 0.042 177.343 177.300 0.001 0.000 1.173 6 P CA -0.284 62.817 63.100 0.001 0.000 0.760 6 P CB 0.539 32.239 31.700 0.001 0.000 0.783 7 G N 0.811 109.611 108.800 0.001 0.000 2.398 7 G HA2 -0.140 3.821 3.960 0.002 0.000 0.246 7 G HA3 -0.140 3.821 3.960 0.001 0.000 0.246 7 G C -0.999 173.902 174.900 0.002 0.000 1.289 7 G CA 0.020 45.120 45.100 0.002 0.000 0.869 7 G HN 0.173 8.463 8.290 0.001 0.000 0.543 8 G N 0.176 108.977 108.800 0.002 0.000 3.373 8 G HA2 -0.232 3.730 3.960 0.003 0.000 0.685 8 G HA3 -0.232 3.730 3.960 0.003 0.000 0.685 8 G C 0.659 175.561 174.900 0.004 0.000 1.166 8 G CA -0.973 44.129 45.100 0.003 0.000 1.063 8 G HN -0.184 8.108 8.290 0.002 0.000 0.481 9 G N 0.582 109.385 108.800 0.004 0.000 3.028 9 G HA2 -0.143 3.819 3.960 0.005 0.000 0.205 9 G HA3 -0.143 3.820 3.960 0.006 0.000 0.205 9 G C 0.083 174.987 174.900 0.006 0.000 1.182 9 G CA 0.338 45.441 45.100 0.005 0.000 0.860 9 G HN 0.374 8.666 8.290 0.004 0.000 0.507 10 L N -2.485 118.741 121.223 0.005 0.000 2.638 10 L HA 0.217 4.561 4.340 0.007 0.000 0.232 10 L C 0.251 177.124 176.870 0.005 0.000 1.099 10 L CA 0.461 55.304 54.840 0.005 0.000 0.883 10 L CB 0.142 42.204 42.059 0.005 0.000 1.136 10 L HN -0.504 7.602 8.230 0.005 0.127 0.492 11 K N -3.837 116.566 120.400 0.004 0.000 2.609 11 K HA 0.254 4.576 4.320 0.003 0.000 0.195 11 K C 0.016 176.617 176.600 0.003 0.000 1.144 11 K CA -0.424 55.865 56.287 0.003 0.000 1.084 11 K CB 0.962 33.463 32.500 0.003 0.000 0.877 11 K HN -0.156 8.097 8.250 0.004 0.000 0.540 12 D N 0.304 120.705 120.400 0.003 0.000 2.264 12 D HA -0.190 4.561 4.640 0.002 -0.109 0.208 12 D C -0.429 175.872 176.300 0.002 0.000 0.966 12 D CA 1.846 55.847 54.000 0.003 0.000 0.864 12 D CB 0.106 40.907 40.800 0.003 0.000 0.933 12 D HN -0.217 8.155 8.370 0.004 0.000 0.499 13 T N -2.378 112.178 114.554 0.003 0.000 2.886 13 T HA 0.060 4.411 4.350 0.002 0.000 0.292 13 T C -0.563 174.139 174.700 0.003 0.000 1.012 13 T CA -1.018 61.084 62.100 0.003 0.000 0.982 13 T CB 2.479 71.349 68.868 0.003 0.000 1.018 13 T HN -0.518 7.679 8.240 0.003 0.045 0.451 14 K N 3.978 124.379 120.400 0.002 0.000 2.218 14 K HA 0.310 4.631 4.320 0.002 0.000 0.276 14 K C -1.237 175.364 176.600 0.002 0.000 1.022 14 K CA -2.734 53.555 56.287 0.002 0.000 0.946 14 K CB -0.855 31.646 32.500 0.002 0.000 1.000 14 K HN 0.301 8.552 8.250 0.002 0.000 0.468 15 P HA 0.129 4.550 4.420 0.002 0.000 0.276 15 P C -1.307 175.992 177.300 -0.001 0.000 1.243 15 P CA 0.057 63.158 63.100 0.001 0.000 0.768 15 P CB 0.453 32.154 31.700 0.001 0.000 0.856 16 V N 2.918 122.831 119.914 -0.002 0.000 2.888 16 V HA 0.256 4.373 4.120 -0.005 0.000 0.309 16 V C -1.295 174.795 176.094 -0.006 0.000 1.114 16 V CA -1.270 61.027 62.300 -0.004 0.000 0.940 16 V CB 2.290 34.110 31.823 -0.004 0.000 1.021 16 V HN -0.019 8.171 8.190 -0.001 0.000 0.426 17 V N 8.347 128.255 119.914 -0.010 0.000 2.383 17 V HA 0.397 4.510 4.120 -0.011 0.000 0.275 17 V C -1.208 174.874 176.094 -0.020 0.000 1.036 17 V CA -0.654 61.638 62.300 -0.014 0.000 0.889 17 V CB 0.411 32.225 31.823 -0.016 0.000 0.985 17 V HN 0.059 8.243 8.190 -0.010 0.000 0.459 18 V N 6.847 126.748 119.914 -0.022 0.000 2.581 18 V HA 0.268 4.367 4.120 -0.035 0.000 0.303 18 V C -1.005 175.062 176.094 -0.045 0.000 1.041 18 V CA -1.210 61.072 62.300 -0.031 0.000 0.907 18 V CB 1.918 33.727 31.823 -0.024 0.000 0.994 18 V HN 0.131 8.311 8.190 -0.017 0.000 0.442 19 R N 4.889 125.346 120.500 -0.072 0.000 2.310 19 R HA 0.306 4.595 4.340 -0.085 0.000 0.324 19 R C -1.281 174.919 176.300 -0.167 0.000 0.955 19 R CA -0.647 55.386 56.100 -0.110 0.000 0.830 19 R CB 0.535 30.758 30.300 -0.129 0.000 1.154 19 R HN 0.289 8.516 8.270 -0.073 0.000 0.458 20 L N 3.739 124.880 121.223 -0.137 0.000 2.322 20 L HA 0.310 4.555 4.340 -0.158 0.000 0.269 20 L C -1.062 175.717 176.870 -0.150 0.000 1.012 20 L CA -1.418 53.352 54.840 -0.117 0.000 0.815 20 L CB 2.488 44.553 42.059 0.010 0.000 1.295 20 L HN 0.184 8.357 8.230 -0.094 0.000 0.438 21 Y N 1.266 121.567 120.300 0.001 0.000 2.411 21 Y HA 0.074 4.625 4.550 0.001 0.000 0.333 21 Y C -0.342 175.560 175.900 0.003 0.000 1.186 21 Y CA -1.321 56.780 58.100 0.001 0.000 1.381 21 Y CB -0.878 37.582 38.460 0.000 0.000 1.273 21 Y HN 0.327 8.789 8.280 0.304 0.000 0.546 22 P HA -0.378 4.071 4.420 0.049 0.000 0.214 22 P C 1.008 178.351 177.300 0.073 0.000 1.163 22 P CA 2.746 65.891 63.100 0.074 0.000 0.889 22 P CB 0.215 31.950 31.700 0.058 0.000 0.790 23 D N -4.662 115.785 120.400 0.079 0.000 2.178 23 D HA -0.269 4.393 4.640 0.038 0.000 0.201 23 D C 2.588 178.918 176.300 0.051 0.000 0.980 23 D CA 3.634 57.665 54.000 0.051 0.000 0.842 23 D CB -0.923 39.897 40.800 0.034 0.000 0.948 23 D HN 0.478 8.907 8.370 0.100 0.000 0.472 24 E N 0.386 120.633 120.200 0.079 0.000 2.072 24 E HA -0.215 4.164 4.350 0.048 0.000 0.190 24 E C 2.606 179.247 176.600 0.068 0.000 0.982 24 E CA 2.555 58.999 56.400 0.074 0.000 0.803 24 E CB -0.090 29.678 29.700 0.114 0.000 0.755 24 E HN -0.765 7.650 8.360 0.118 0.015 0.453 25 I N 0.052 120.664 120.570 0.071 0.000 2.286 25 I HA -0.525 3.678 4.170 0.055 0.000 0.248 25 I C 1.683 177.822 176.117 0.036 0.000 1.115 25 I CA 4.234 65.565 61.300 0.051 0.000 1.392 25 I CB -0.250 37.775 38.000 0.041 0.000 1.065 25 I HN 0.273 8.536 8.210 0.088 0.000 0.418 26 E N 0.221 120.441 120.200 0.034 0.000 2.106 26 E HA -0.342 4.018 4.350 0.016 0.000 0.192 26 E C 2.152 178.764 176.600 0.019 0.000 0.984 26 E CA 3.195 59.609 56.400 0.022 0.000 0.806 26 E CB -0.113 29.600 29.700 0.021 0.000 0.750 26 E HN 0.166 8.454 8.360 0.042 0.096 0.458 27 A N -0.897 121.937 122.820 0.024 0.000 1.968 27 A HA -0.147 4.182 4.320 0.015 0.000 0.217 27 A C 1.525 179.123 177.584 0.025 0.000 1.169 27 A CA 2.523 54.573 52.037 0.021 0.000 0.638 27 A CB -0.385 18.628 19.000 0.022 0.000 0.812 27 A HN -0.172 7.915 8.150 0.031 0.081 0.446 28 L N -1.743 119.501 121.223 0.034 0.000 2.044 28 L HA -0.166 4.206 4.340 0.052 0.000 0.205 28 L C 1.839 178.718 176.870 0.015 0.000 1.075 28 L CA 2.422 57.288 54.840 0.044 0.000 0.747 28 L CB 0.046 42.145 42.059 0.067 0.000 0.903 28 L HN -0.375 7.761 8.230 0.038 0.117 0.435 29 K N -1.745 118.657 120.400 0.005 0.000 2.211 29 K HA -0.370 3.927 4.320 -0.038 0.000 0.204 29 K C 2.680 179.263 176.600 -0.030 0.000 1.047 29 K CA 3.049 59.324 56.287 -0.020 0.000 0.935 29 K CB -1.061 31.433 32.500 -0.011 0.000 0.728 29 K HN 0.394 8.653 8.250 0.015 0.000 0.452 30 S N -0.612 115.079 115.700 -0.015 0.000 2.453 30 S HA -0.127 4.332 4.470 -0.019 0.000 0.231 30 S C 0.751 175.338 174.600 -0.022 0.000 1.005 30 S CA 1.751 59.942 58.200 -0.016 0.000 0.949 30 S CB -0.062 63.135 63.200 -0.005 0.000 0.774 30 S HN -0.313 7.955 8.310 -0.004 0.040 0.510 31 R N -0.842 119.644 120.500 -0.023 0.000 2.613 31 R HA 0.294 4.621 4.340 -0.022 0.000 0.361 31 R C -0.841 175.417 176.300 -0.069 0.000 1.072 31 R CA -0.897 55.189 56.100 -0.022 0.000 1.089 31 R CB -0.007 30.300 30.300 0.012 0.000 1.343 31 R HN -0.226 7.867 8.270 -0.018 0.167 0.571 32 V N -1.090 118.741 119.914 -0.137 0.000 2.686 32 V HA 0.277 4.117 4.120 -0.467 0.000 0.295 32 V C -1.540 174.403 176.094 -0.251 0.000 1.057 32 V CA -2.738 59.373 62.300 -0.315 0.000 1.012 32 V CB 0.278 31.894 31.823 -0.345 0.000 1.006 32 V HN -0.874 7.195 8.190 -0.103 0.060 0.477 33 P HA 0.127 4.484 4.420 -0.104 0.000 0.276 33 P C -0.861 176.360 177.300 -0.132 0.000 1.261 33 P CA -0.758 62.245 63.100 -0.162 0.000 0.800 33 P CB 0.751 32.380 31.700 -0.119 0.000 1.066 34 A N -1.764 121.012 122.820 -0.073 0.000 2.415 34 A HA 0.080 4.363 4.320 -0.063 0.000 0.248 34 A C 0.149 177.712 177.584 -0.036 0.000 1.299 34 A CA 0.150 52.155 52.037 -0.053 0.000 0.899 34 A CB -0.368 18.611 19.000 -0.036 0.000 0.997 34 A HN 0.264 8.381 8.150 -0.056 0.000 0.506 35 N N -1.662 117.018 118.700 -0.034 0.000 2.765 35 N HA 0.055 4.790 4.740 -0.007 0.000 0.230 35 N C -0.054 175.455 175.510 -0.000 0.000 1.022 35 N CA 0.726 53.771 53.050 -0.009 0.000 1.106 35 N CB 0.107 38.598 38.487 0.007 0.000 1.527 35 N HN -0.052 8.211 8.380 -0.051 0.087 0.507 36 T N 3.376 117.939 114.554 0.014 0.000 2.794 36 T HA 0.091 4.471 4.350 0.049 0.000 0.296 36 T C -0.714 173.998 174.700 0.021 0.000 0.949 36 T CA 0.159 62.291 62.100 0.053 0.000 1.101 36 T CB 0.512 69.472 68.868 0.154 0.000 0.905 36 T HN -0.295 7.952 8.240 0.012 0.000 0.516 37 S N 6.883 122.602 115.700 0.032 0.000 2.600 37 S HA 0.038 4.497 4.470 -0.019 0.000 0.265 37 S C 1.235 175.876 174.600 0.069 0.000 1.325 37 S CA -0.616 57.596 58.200 0.019 0.000 1.002 37 S CB 1.154 64.364 63.200 0.018 0.000 0.921 37 S HN 0.156 8.489 8.310 0.038 0.000 0.554 38 M N 2.360 121.990 119.600 0.049 0.000 2.082 38 M HA -0.445 4.131 4.480 0.161 0.000 0.258 38 M C 1.783 178.154 176.300 0.119 0.000 1.071 38 M CA 4.599 59.960 55.300 0.102 0.000 1.103 38 M CB -0.536 32.098 32.600 0.057 0.000 1.307 38 M HN 0.633 8.932 8.290 0.016 0.000 0.409 39 S N -1.758 113.983 115.700 0.069 0.000 2.402 39 S HA -0.307 4.191 4.470 0.046 0.000 0.233 39 S C 1.417 176.050 174.600 0.055 0.000 1.030 39 S CA 3.068 61.299 58.200 0.051 0.000 1.003 39 S CB -0.480 62.739 63.200 0.032 0.000 0.813 39 S HN 0.254 8.595 8.310 0.052 0.000 0.477 40 A N 0.628 123.492 122.820 0.074 0.000 1.997 40 A HA -0.108 4.237 4.320 0.042 0.000 0.212 40 A C 1.518 179.158 177.584 0.092 0.000 1.178 40 A CA 1.143 53.221 52.037 0.068 0.000 0.698 40 A CB 0.009 19.046 19.000 0.063 0.000 0.842 40 A HN -0.412 7.763 8.150 0.082 0.024 0.458 41 Y N 1.444 121.747 120.300 0.004 0.000 2.200 41 Y HA -0.351 4.202 4.550 0.006 0.000 0.290 41 Y C 1.825 177.729 175.900 0.007 0.000 1.137 41 Y CA 3.219 61.322 58.100 0.006 0.000 1.163 41 Y CB 0.538 39.001 38.460 0.005 0.000 0.988 41 Y HN 0.058 8.293 8.280 0.234 0.186 0.518 42 I N -3.095 117.482 120.570 0.011 0.000 2.614 42 I HA -0.404 3.672 4.170 -0.156 0.000 0.258 42 I C 1.319 177.381 176.117 -0.092 0.000 1.189 42 I CA 1.252 62.512 61.300 -0.067 0.000 1.462 42 I CB -1.754 36.262 38.000 0.026 0.000 1.092 42 I HN 0.312 8.608 8.210 0.143 0.000 0.442 43 R N -0.407 120.056 120.500 -0.062 0.000 2.120 43 R HA -0.369 3.953 4.340 -0.030 0.000 0.234 43 R C 1.866 178.124 176.300 -0.069 0.000 1.123 43 R CA 3.682 59.755 56.100 -0.045 0.000 0.975 43 R CB -0.184 30.104 30.300 -0.020 0.000 0.866 43 R HN -0.487 7.598 8.270 -0.034 0.164 0.446 44 R N -2.388 118.038 120.500 -0.123 0.000 2.092 44 R HA -0.196 4.099 4.340 -0.075 0.000 0.231 44 R C 2.046 178.281 176.300 -0.108 0.000 1.119 44 R CA 2.927 58.954 56.100 -0.121 0.000 0.970 44 R CB -0.868 29.329 30.300 -0.171 0.000 0.864 44 R HN -0.718 7.434 8.270 -0.167 0.018 0.440 45 I N -0.172 120.314 120.570 -0.140 0.000 2.142 45 I HA -0.456 3.662 4.170 -0.087 0.000 0.240 45 I C 2.034 178.130 176.117 -0.035 0.000 1.078 45 I CA 3.355 64.599 61.300 -0.093 0.000 1.343 45 I CB -0.045 37.894 38.000 -0.101 0.000 1.046 45 I HN -0.663 7.335 8.210 -0.191 0.098 0.405 46 I N -3.241 117.311 120.570 -0.030 0.000 2.315 46 I HA -0.453 3.721 4.170 0.007 0.000 0.248 46 I C 1.565 177.702 176.117 0.033 0.000 1.117 46 I CA 2.913 64.215 61.300 0.002 0.000 1.404 46 I CB -0.295 37.701 38.000 -0.007 0.000 1.071 46 I HN -0.846 7.335 8.210 -0.047 0.000 0.419 47 L N 0.706 121.932 121.223 0.006 0.000 2.043 47 L HA -0.451 3.898 4.340 0.016 0.000 0.212 47 L C 1.434 178.315 176.870 0.018 0.000 1.075 47 L CA 3.313 58.158 54.840 0.008 0.000 0.752 47 L CB -0.500 41.552 42.059 -0.012 0.000 0.891 47 L HN -0.350 7.870 8.230 -0.016 0.000 0.432 48 N N -1.801 116.909 118.700 0.016 0.000 2.094 48 N HA -0.442 4.298 4.740 0.001 0.000 0.191 48 N C 2.302 177.836 175.510 0.041 0.000 1.023 48 N CA 3.332 56.393 53.050 0.019 0.000 0.857 48 N CB -0.753 37.743 38.487 0.015 0.000 1.013 48 N HN -0.366 8.006 8.380 0.003 0.010 0.426 49 H N -0.871 118.188 119.070 -0.018 0.000 2.491 49 H HA -0.075 4.615 4.556 -0.010 -0.141 0.290 49 H C 1.225 176.547 175.328 -0.010 0.000 1.050 49 H CA 2.238 58.279 56.048 -0.012 0.000 1.309 49 H CB 0.082 29.838 29.762 -0.010 0.000 1.392 49 H HN -0.634 7.741 8.280 0.158 0.000 0.554 50 L N -1.355 119.884 121.223 0.028 0.000 2.062 50 L HA -0.107 4.218 4.340 -0.026 0.000 0.202 50 L C 1.720 178.561 176.870 -0.049 0.000 1.079 50 L CA 1.943 56.775 54.840 -0.012 0.000 0.755 50 L CB 0.141 42.213 42.059 0.021 0.000 0.913 50 L HN -0.354 7.757 8.230 0.070 0.162 0.445 51 E N -1.781 118.401 120.200 -0.031 0.000 2.051 51 E HA -0.240 4.090 4.350 -0.032 0.000 0.189 51 E C 1.367 177.941 176.600 -0.044 0.000 0.979 51 E CA 1.671 58.052 56.400 -0.032 0.000 0.803 51 E CB -0.009 29.679 29.700 -0.019 0.000 0.761 51 E HN -0.173 8.179 8.360 -0.015 0.000 0.451 52 D N 0.185 120.559 120.400 -0.044 0.000 2.097 52 D HA -0.110 4.508 4.640 -0.037 0.000 0.197 52 D C 0.564 176.818 176.300 -0.077 0.000 0.984 52 D CA 1.866 55.839 54.000 -0.046 0.000 0.826 52 D CB 0.787 41.569 40.800 -0.030 0.000 0.973 52 D HN -0.436 7.913 8.370 -0.034 0.000 0.460 53 E N 0.000 120.120 120.200 -0.134 0.000 0.000 53 E HA 0.000 4.261 4.350 -0.149 0.000 0.000 53 E CA 0.000 56.269 56.400 -0.218 0.000 0.000 53 E CB 0.000 29.462 29.700 -0.397 0.000 0.000 53 E HN 0.000 8.282 8.360 -0.130 0.000 0.000