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 2k1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQVFAVESIR KKRVRKGKVE YLVKWKGWPP KYSTWEPEEH ILDPRLVMAY DATA SEQUENCE EEKEE 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 4.284 4.350 -0.110 0.000 0.291 1 E C 0.000 176.389 176.600 -0.352 0.000 1.382 1 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 1 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 2 Q N -0.367 119.067 119.800 -0.609 0.000 2.485 2 Q HA 0.106 4.310 4.340 -0.228 0.000 0.228 2 Q C -0.406 175.279 176.000 -0.526 0.000 0.763 2 Q CA 0.271 55.825 55.803 -0.416 0.000 0.959 2 Q CB 0.861 29.507 28.738 -0.153 0.000 1.314 2 Q HN 0.041 7.937 8.270 -0.624 0.000 0.508 3 V N 2.987 122.608 119.914 -0.488 0.000 2.276 3 V HA 0.141 4.160 4.120 -0.168 0.000 0.249 3 V C -1.824 174.070 176.094 -0.335 0.000 1.160 3 V CA -0.551 61.574 62.300 -0.290 0.000 1.042 3 V CB -1.797 29.928 31.823 -0.164 0.000 1.224 3 V HN -0.239 7.682 8.190 -0.449 0.000 0.496 4 F N 8.357 128.311 119.950 0.006 0.000 2.405 4 F HA 0.097 4.636 4.527 0.021 0.000 0.358 4 F C -0.853 174.947 175.800 -0.000 0.000 1.151 4 F CA -0.484 57.525 58.000 0.014 0.000 1.161 4 F CB -0.545 38.471 39.000 0.026 0.000 1.245 4 F HN -0.337 7.948 8.300 -0.025 0.000 0.545 5 A N 4.271 127.161 122.820 0.115 0.000 2.569 5 A HA 0.299 4.630 4.320 0.019 0.000 0.290 5 A C -1.941 175.637 177.584 -0.009 0.000 1.136 5 A CA -1.360 50.692 52.037 0.025 0.000 0.710 5 A CB 2.472 21.461 19.000 -0.019 0.000 1.303 5 A HN 0.220 8.433 8.150 0.105 0.000 0.413 6 V N -1.195 118.651 119.914 -0.112 0.000 3.051 6 V HA -0.009 4.008 4.120 -0.172 0.000 0.306 6 V C 0.551 176.584 176.094 -0.101 0.000 1.083 6 V CA -0.300 61.882 62.300 -0.197 0.000 1.104 6 V CB 1.779 33.351 31.823 -0.419 0.000 1.027 6 V HN 0.024 8.133 8.190 -0.134 0.000 0.483 7 E N 5.774 125.936 120.200 -0.063 0.000 2.070 7 E HA -0.266 4.091 4.350 0.012 0.000 0.197 7 E C -0.420 176.162 176.600 -0.029 0.000 1.004 7 E CA 2.309 58.703 56.400 -0.009 0.000 0.805 7 E CB 0.573 30.296 29.700 0.039 0.000 0.744 7 E HN 0.302 8.618 8.360 -0.074 0.000 0.451 8 S N -8.092 107.570 115.700 -0.062 0.000 2.643 8 S HA 0.123 4.566 4.470 -0.045 0.000 0.266 8 S C -2.084 172.464 174.600 -0.085 0.000 1.130 8 S CA -0.456 57.716 58.200 -0.046 0.000 0.817 8 S CB 2.301 65.503 63.200 0.004 0.000 1.107 8 S HN -0.699 7.552 8.310 -0.098 0.000 0.471 9 I N 0.503 121.050 120.570 -0.037 0.000 2.312 9 I HA 0.143 4.216 4.170 -0.162 0.000 0.290 9 I C -0.679 175.413 176.117 -0.041 0.000 1.008 9 I CA -0.405 60.848 61.300 -0.077 0.000 1.226 9 I CB 0.770 38.749 38.000 -0.036 0.000 1.371 9 I HN 0.605 8.828 8.210 0.022 0.000 0.468 10 R N 7.559 127.974 120.500 -0.142 0.000 2.066 10 R HA -0.277 4.071 4.340 0.013 0.000 0.232 10 R C -0.923 175.271 176.300 -0.177 0.000 1.131 10 R CA 1.852 57.894 56.100 -0.096 0.000 0.955 10 R CB 0.864 31.088 30.300 -0.127 0.000 0.851 10 R HN 0.488 8.636 8.270 -0.204 0.000 0.432 11 K N -6.844 113.249 120.400 -0.511 0.000 2.579 11 K HA 0.213 3.662 4.320 -1.452 0.000 0.284 11 K C -2.979 173.110 176.600 -0.852 0.000 0.990 11 K CA -0.998 54.808 56.287 -0.802 0.000 0.880 11 K CB 2.811 35.150 32.500 -0.267 0.000 1.488 11 K HN -0.559 7.384 8.250 -0.511 0.000 0.425 12 K N -0.359 119.582 120.400 -0.766 0.000 2.395 12 K HA 0.844 5.123 4.320 -0.321 -0.151 0.247 12 K C -0.878 175.683 176.600 -0.065 0.000 0.973 12 K CA -1.519 54.529 56.287 -0.399 0.000 0.828 12 K CB 3.602 35.764 32.500 -0.563 0.000 1.272 12 K HN -0.090 7.664 8.250 -0.827 0.000 0.439 13 R N 0.641 121.145 120.500 0.006 0.000 2.629 13 R HA 0.222 4.560 4.340 -0.004 0.000 0.266 13 R C -2.238 174.020 176.300 -0.071 0.000 1.051 13 R CA -0.482 55.621 56.100 0.005 0.000 0.895 13 R CB 3.734 34.054 30.300 0.033 0.000 1.246 13 R HN 0.436 8.682 8.270 -0.041 0.000 0.459 14 V N 4.771 124.645 119.914 -0.067 0.000 2.432 14 V HA 0.167 4.395 4.120 -0.081 -0.157 0.271 14 V C -0.333 175.711 176.094 -0.083 0.000 1.046 14 V CA 0.500 62.758 62.300 -0.070 0.000 0.945 14 V CB 0.335 32.131 31.823 -0.045 0.000 0.992 14 V HN 0.282 8.445 8.190 -0.045 0.000 0.471 15 R N 9.013 129.459 120.500 -0.090 0.000 2.533 15 R HA 0.253 4.527 4.340 -0.109 0.000 0.288 15 R C -1.082 175.172 176.300 -0.077 0.000 1.039 15 R CA -1.048 54.986 56.100 -0.110 0.000 0.909 15 R CB 2.443 32.637 30.300 -0.176 0.000 1.195 15 R HN 0.575 8.799 8.270 -0.078 0.000 0.438 16 K N 2.842 123.202 120.400 -0.066 0.000 3.012 16 K HA -0.342 3.952 4.320 -0.043 0.000 0.259 16 K C -0.630 175.949 176.600 -0.035 0.000 0.989 16 K CA 1.189 57.448 56.287 -0.047 0.000 0.728 16 K CB -2.090 30.384 32.500 -0.044 0.000 1.260 16 K HN 0.687 8.894 8.250 -0.072 0.000 0.480 17 G N -4.379 104.400 108.800 -0.034 0.000 2.148 17 G HA2 -0.396 3.550 3.960 -0.023 0.000 0.254 17 G HA3 -0.396 3.552 3.960 -0.020 0.000 0.254 17 G C -1.167 173.720 174.900 -0.022 0.000 0.981 17 G CA -0.312 44.773 45.100 -0.025 0.000 0.670 17 G HN 0.096 8.334 8.290 -0.041 0.027 0.528 18 K N -0.395 119.987 120.400 -0.030 0.000 2.427 18 K HA 0.318 4.630 4.320 -0.013 0.000 0.252 18 K C -1.226 175.350 176.600 -0.040 0.000 0.931 18 K CA -2.184 54.088 56.287 -0.024 0.000 0.793 18 K CB 2.874 35.361 32.500 -0.021 0.000 1.211 18 K HN -0.428 7.627 8.250 -0.039 0.172 0.426 19 V N 7.435 127.324 119.914 -0.042 0.000 2.415 19 V HA 0.065 4.241 4.120 -0.153 -0.148 0.267 19 V C -0.627 175.364 176.094 -0.172 0.000 1.042 19 V CA 0.322 62.535 62.300 -0.144 0.000 1.000 19 V CB -1.224 30.500 31.823 -0.166 0.000 1.015 19 V HN 0.189 8.548 8.190 -0.007 -0.173 0.478 20 E N 8.929 129.048 120.200 -0.136 0.000 2.231 20 E HA 0.341 4.787 4.350 0.160 0.000 0.277 20 E C -1.921 174.694 176.600 0.024 0.000 0.999 20 E CA -1.535 54.919 56.400 0.089 0.000 0.827 20 E CB 2.471 32.301 29.700 0.217 0.000 1.101 20 E HN 0.462 8.750 8.360 -0.119 0.000 0.393 21 Y N 1.856 122.248 120.300 0.153 0.000 2.326 21 Y HA 0.222 4.782 4.550 -0.202 -0.132 0.331 21 Y C -0.574 175.068 175.900 -0.429 0.000 0.962 21 Y CA -1.372 56.644 58.100 -0.140 0.000 1.167 21 Y CB 1.929 40.309 38.460 -0.134 0.000 1.148 21 Y HN 0.448 8.844 8.280 0.382 0.113 0.463 22 L N 5.740 126.422 121.223 -0.902 0.000 2.407 22 L HA 0.140 3.778 4.340 -1.169 0.000 0.282 22 L C -1.264 175.290 176.870 -0.528 0.000 1.110 22 L CA -0.341 53.820 54.840 -1.132 0.000 0.863 22 L CB 0.577 41.702 42.059 -1.557 0.000 1.207 22 L HN 0.330 7.966 8.230 -0.990 0.000 0.454 23 V N 2.069 121.759 119.914 -0.373 0.000 3.083 23 V HA 0.138 4.084 4.120 -0.291 0.000 0.306 23 V C -1.059 174.882 176.094 -0.255 0.000 1.077 23 V CA -1.579 60.517 62.300 -0.340 0.000 1.073 23 V CB 1.255 32.765 31.823 -0.521 0.000 1.081 23 V HN -0.159 7.823 8.190 -0.347 0.000 0.474 24 K N 1.806 122.069 120.400 -0.228 0.000 2.483 24 K HA 0.415 4.779 4.320 0.073 0.000 0.256 24 K C -1.045 175.526 176.600 -0.048 0.000 0.961 24 K CA -1.938 54.322 56.287 -0.045 0.000 0.873 24 K CB 2.094 34.596 32.500 0.003 0.000 1.107 24 K HN 0.229 8.319 8.250 -0.266 0.000 0.432 25 W N 5.280 126.649 121.300 0.115 0.000 2.251 25 W HA -0.011 4.713 4.660 0.107 0.000 0.329 25 W C -0.056 176.610 176.519 0.244 0.000 1.234 25 W CA -1.025 56.418 57.345 0.163 0.000 1.228 25 W CB 0.799 30.339 29.460 0.133 0.000 1.135 25 W HN 0.148 8.630 8.180 0.503 0.000 0.576 26 K N 3.182 123.842 120.400 0.434 0.000 2.395 26 K HA -0.144 4.526 4.320 0.197 -0.232 0.283 26 K C 0.717 177.474 176.600 0.261 0.000 1.068 26 K CA 1.457 57.912 56.287 0.281 0.000 1.039 26 K CB -1.337 31.289 32.500 0.210 0.000 0.924 26 K HN 0.343 8.855 8.250 0.436 0.000 0.468 27 G N 0.029 108.899 108.800 0.117 0.000 2.176 27 G HA2 -0.301 3.619 3.960 -0.067 0.000 0.253 27 G HA3 -0.301 3.535 3.960 -0.207 0.000 0.253 27 G C -0.471 174.294 174.900 -0.226 0.000 0.979 27 G CA -0.213 44.828 45.100 -0.097 0.000 0.641 27 G HN 0.004 8.517 8.290 0.131 -0.143 0.530 28 W N 0.660 122.034 121.300 0.124 0.000 2.532 28 W HA 0.357 5.079 4.660 0.104 0.000 0.321 28 W C -2.425 174.241 176.519 0.244 0.000 1.037 28 W CA -3.087 54.352 57.345 0.156 0.000 1.220 28 W CB 0.734 30.259 29.460 0.109 0.000 1.361 28 W HN -0.477 7.781 8.180 0.416 0.172 0.468 29 P HA 0.117 4.675 4.420 0.230 0.000 0.272 29 P C -0.898 176.595 177.300 0.322 0.000 1.230 29 P CA -1.366 61.922 63.100 0.314 0.000 0.788 29 P CB -0.092 31.745 31.700 0.228 0.000 0.949 30 P HA -0.047 4.499 4.420 0.211 0.000 0.239 30 P C 0.774 178.130 177.300 0.094 0.000 1.184 30 P CA 1.370 64.557 63.100 0.145 0.000 0.760 30 P CB 0.117 31.849 31.700 0.053 0.000 0.884 31 K N -1.303 119.111 120.400 0.023 0.000 2.217 31 K HA -0.170 4.121 4.320 -0.048 0.000 0.202 31 K C 0.621 177.098 176.600 -0.205 0.000 1.051 31 K CA 2.133 58.343 56.287 -0.129 0.000 0.952 31 K CB -0.946 31.387 32.500 -0.277 0.000 0.736 31 K HN 0.242 8.443 8.250 0.046 0.077 0.453 32 Y N -3.098 117.261 120.300 0.098 0.000 2.461 32 Y HA 0.107 4.621 4.550 -0.059 0.000 0.277 32 Y C -0.534 175.359 175.900 -0.011 0.000 1.182 32 Y CA -0.825 57.259 58.100 -0.028 0.000 1.276 32 Y CB -0.687 37.705 38.460 -0.113 0.000 1.087 32 Y HN -0.295 8.039 8.280 0.134 0.025 0.519 33 S N -0.816 115.054 115.700 0.282 0.000 2.634 33 S HA 0.017 5.069 4.470 0.970 0.000 0.261 33 S C -0.336 174.453 174.600 0.314 0.000 1.271 33 S CA -0.038 58.422 58.200 0.435 0.000 0.985 33 S CB 0.700 64.009 63.200 0.182 0.000 0.968 33 S HN -0.838 7.392 8.310 0.200 0.200 0.568 34 T N -1.224 113.523 114.554 0.322 0.000 2.881 34 T HA 0.186 4.692 4.350 0.260 0.000 0.291 34 T C -0.799 173.990 174.700 0.148 0.000 0.990 34 T CA -1.082 61.171 62.100 0.255 0.000 0.976 34 T CB 1.811 70.866 68.868 0.312 0.000 0.970 34 T HN 0.033 8.482 8.240 0.347 0.000 0.438 35 W N 6.950 128.313 121.300 0.104 0.000 2.659 35 W HA -0.063 4.764 4.660 0.069 -0.126 0.342 35 W C 0.144 176.725 176.519 0.104 0.000 1.287 35 W CA -0.232 57.158 57.345 0.076 0.000 1.460 35 W CB -0.452 29.029 29.460 0.035 0.000 1.503 35 W HN 0.289 8.762 8.180 0.488 0.000 0.483 36 E N 4.132 124.499 120.200 0.278 0.000 2.183 36 E HA 0.494 5.019 4.350 0.291 0.000 0.271 36 E C -1.526 175.242 176.600 0.281 0.000 0.919 36 E CA -3.333 53.225 56.400 0.263 0.000 0.781 36 E CB 0.977 30.799 29.700 0.204 0.000 1.140 36 E HN -0.011 8.469 8.360 0.201 0.000 0.402 37 P HA 0.302 5.112 4.420 0.269 -0.229 0.277 37 P C 1.267 178.675 177.300 0.181 0.000 1.276 37 P CA -0.943 62.251 63.100 0.157 0.000 0.788 37 P CB 1.419 33.071 31.700 -0.080 0.000 1.114 38 E N -0.748 119.595 120.200 0.239 0.000 2.171 38 E HA -0.430 3.957 4.350 0.061 0.000 0.197 38 E C 1.770 178.368 176.600 -0.004 0.000 0.997 38 E CA 3.797 60.277 56.400 0.133 0.000 0.810 38 E CB -0.560 29.235 29.700 0.159 0.000 0.738 38 E HN 0.129 8.641 8.360 0.252 0.000 0.467 39 E N -4.640 115.537 120.200 -0.037 0.000 2.447 39 E HA -0.128 4.227 4.350 0.009 0.000 0.195 39 E C 0.325 176.981 176.600 0.093 0.000 1.028 39 E CA 1.134 57.522 56.400 -0.021 0.000 0.876 39 E CB -0.421 29.239 29.700 -0.067 0.000 0.885 39 E HN 0.345 8.605 8.360 -0.079 0.053 0.500 40 H N -1.406 117.677 119.070 0.021 0.000 2.652 40 H HA 0.110 4.674 4.556 0.014 0.000 0.274 40 H C -0.156 175.157 175.328 -0.026 0.000 1.021 40 H CA -0.779 55.277 56.048 0.014 0.000 1.187 40 H CB 0.872 30.660 29.762 0.043 0.000 1.505 40 H HN -0.611 7.511 8.280 0.002 0.159 0.530 41 I N 0.565 121.151 120.570 0.027 0.000 2.588 41 I HA -0.245 4.019 4.170 -0.095 -0.152 0.283 41 I C 1.146 177.234 176.117 -0.047 0.000 1.119 41 I CA -0.010 61.242 61.300 -0.080 0.000 1.419 41 I CB 0.658 38.535 38.000 -0.204 0.000 1.394 41 I HN -0.905 7.250 8.210 0.010 0.062 0.562 42 L N 4.028 125.215 121.223 -0.061 0.000 2.201 42 L HA -0.156 4.179 4.340 -0.007 0.000 0.212 42 L C -0.110 176.741 176.870 -0.031 0.000 1.105 42 L CA 1.406 56.228 54.840 -0.031 0.000 0.775 42 L CB -0.349 41.694 42.059 -0.028 0.000 0.913 42 L HN 0.098 8.271 8.230 -0.095 0.000 0.440 43 D N -5.778 114.588 120.400 -0.057 0.000 2.769 43 D HA 0.179 4.797 4.640 -0.035 0.000 0.219 43 D C -1.355 174.903 176.300 -0.070 0.000 1.245 43 D CA -1.563 52.407 54.000 -0.050 0.000 0.801 43 D CB 2.468 43.244 40.800 -0.040 0.000 1.598 43 D HN -0.709 7.582 8.370 -0.084 0.028 0.485 44 P HA -0.233 4.145 4.420 -0.070 0.000 0.219 44 P C 0.753 178.021 177.300 -0.053 0.000 1.144 44 P CA 1.913 64.980 63.100 -0.055 0.000 0.806 44 P CB 0.223 31.904 31.700 -0.033 0.000 0.771 45 R N -2.616 117.855 120.500 -0.049 0.000 2.148 45 R HA -0.212 4.108 4.340 -0.033 0.000 0.227 45 R C 2.157 178.427 176.300 -0.050 0.000 1.103 45 R CA 2.806 58.881 56.100 -0.042 0.000 0.983 45 R CB -0.805 29.472 30.300 -0.038 0.000 0.874 45 R HN -0.368 8.094 8.270 -0.047 -0.220 0.451 46 L N -1.405 119.771 121.223 -0.077 0.000 2.095 46 L HA -0.137 4.159 4.340 -0.073 0.000 0.204 46 L C 1.833 178.640 176.870 -0.106 0.000 1.080 46 L CA 2.184 56.965 54.840 -0.099 0.000 0.759 46 L CB -0.070 41.904 42.059 -0.142 0.000 0.914 46 L HN -0.266 7.755 8.230 -0.085 0.159 0.439 47 V N 0.005 119.828 119.914 -0.151 0.000 2.343 47 V HA -0.435 3.533 4.120 -0.254 0.000 0.247 47 V C 0.996 177.107 176.094 0.029 0.000 1.051 47 V CA 3.611 65.822 62.300 -0.150 0.000 1.036 47 V CB -0.035 31.671 31.823 -0.194 0.000 0.654 47 V HN -0.685 7.412 8.190 -0.155 0.000 0.451 48 M N -3.111 116.492 119.600 0.005 0.000 2.492 48 M HA -0.035 4.466 4.480 0.035 0.000 0.262 48 M C 1.492 177.800 176.300 0.013 0.000 1.090 48 M CA 3.014 58.324 55.300 0.016 0.000 1.110 48 M CB -0.678 31.921 32.600 -0.003 0.000 1.407 48 M HN -0.629 7.644 8.290 -0.028 0.000 0.470 49 A N -0.536 122.294 122.820 0.016 0.000 2.070 49 A HA -0.240 4.082 4.320 0.004 0.000 0.220 49 A C 0.254 177.884 177.584 0.076 0.000 1.159 49 A CA 2.381 54.432 52.037 0.022 0.000 0.656 49 A CB -1.048 17.954 19.000 0.003 0.000 0.800 49 A HN -0.410 7.599 8.150 -0.000 0.141 0.453 50 Y N -2.765 117.533 120.300 -0.004 0.000 2.239 50 Y HA -0.132 4.425 4.550 0.012 0.000 0.293 50 Y C 1.481 177.401 175.900 0.033 0.000 1.126 50 Y CA 1.917 60.031 58.100 0.025 0.000 1.128 50 Y CB 1.377 39.880 38.460 0.071 0.000 1.066 50 Y HN -0.788 7.486 8.280 0.186 0.117 0.516 51 E N -1.482 118.711 120.200 -0.011 0.000 2.038 51 E HA -0.321 3.934 4.350 -0.158 0.000 0.195 51 E C 1.126 177.648 176.600 -0.129 0.000 1.000 51 E CA 2.585 58.941 56.400 -0.073 0.000 0.803 51 E CB -0.109 29.633 29.700 0.069 0.000 0.750 51 E HN -0.232 8.225 8.360 0.162 0.000 0.448 52 E N -2.193 117.962 120.200 -0.074 0.000 2.122 52 E HA -0.053 4.260 4.350 -0.061 0.000 0.190 52 E C 0.714 177.263 176.600 -0.085 0.000 0.977 52 E CA 0.877 57.238 56.400 -0.064 0.000 0.820 52 E CB 0.736 30.416 29.700 -0.034 0.000 0.770 52 E HN -0.460 7.764 8.360 -0.041 0.111 0.462 53 K N -0.969 119.374 120.400 -0.095 0.000 2.318 53 K HA 0.032 4.315 4.320 -0.062 0.000 0.243 53 K C 0.102 176.623 176.600 -0.132 0.000 1.047 53 K CA -1.177 55.060 56.287 -0.084 0.000 0.937 53 K CB 0.366 32.838 32.500 -0.046 0.000 1.225 53 K HN -0.683 7.513 8.250 -0.090 0.000 0.506 54 E N 0.480 120.629 120.200 -0.085 0.000 2.283 54 E HA 0.030 4.316 4.350 -0.107 0.000 0.278 54 E C 0.063 176.627 176.600 -0.061 0.000 1.027 54 E CA -0.668 55.684 56.400 -0.079 0.000 0.843 54 E CB 0.211 29.889 29.700 -0.037 0.000 1.062 54 E HN 0.066 8.394 8.360 -0.054 0.000 0.401 55 E N 0.000 120.161 120.200 -0.064 0.000 2.725 55 E HA 0.000 4.422 4.350 0.120 0.000 0.291 55 E CA 0.000 56.433 56.400 0.055 0.000 0.976 55 E CB 0.000 29.782 29.700 0.136 0.000 0.812 55 E HN 0.000 8.297 8.360 -0.104 0.000 0.440