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 1x22_5_A DATA FIRST_RESID 1 DATA SEQUENCE GKIPVKAIKK AGAAIGKGLR AINIASTAHD VYSFFKPKHK KK 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 K N -1.619 118.781 120.400 -0.000 0.000 2.209 2 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 2 K C -1.413 175.187 176.600 -0.000 0.000 1.062 2 K CA -0.848 55.439 56.287 -0.000 0.000 1.003 2 K CB 1.297 33.797 32.500 0.000 0.000 1.495 2 K HN 0.355 8.605 8.250 -0.000 0.000 0.641 3 I N 1.857 122.427 120.570 0.000 0.000 2.502 3 I HA 0.273 4.443 4.170 -0.000 0.000 0.276 3 I C -2.238 173.879 176.117 0.000 0.000 1.057 3 I CA -2.411 58.889 61.300 0.000 0.000 1.163 3 I CB 0.193 38.193 38.000 -0.000 0.000 1.288 3 I HN 0.041 8.251 8.210 0.000 0.000 0.479 4 P HA 0.179 4.600 4.420 0.000 0.000 0.235 4 P C -0.492 176.808 177.300 0.000 0.000 1.765 4 P CA -0.362 62.738 63.100 0.000 0.000 1.034 4 P CB -1.148 30.552 31.700 0.000 0.000 1.984 5 V N 3.189 123.104 119.914 0.000 0.000 2.488 5 V HA -0.340 3.780 4.120 0.000 0.000 0.246 5 V C 1.471 177.565 176.094 0.000 0.000 1.046 5 V CA 2.520 64.820 62.300 0.000 0.000 1.053 5 V CB -0.372 31.451 31.823 0.000 0.000 0.679 5 V HN 0.096 8.235 8.190 0.000 0.052 0.458 6 K N -0.456 119.944 120.400 0.000 0.000 2.360 6 K HA -0.307 4.013 4.320 0.000 0.000 0.201 6 K C 1.702 178.302 176.600 0.000 0.000 1.046 6 K CA 3.269 59.556 56.287 0.000 0.000 0.945 6 K CB -0.461 32.039 32.500 0.000 0.000 0.750 6 K HN 0.357 8.608 8.250 0.000 0.000 0.464 7 A N -1.244 121.577 122.820 0.000 0.000 1.943 7 A HA -0.012 4.308 4.320 0.000 0.000 0.213 7 A C 1.586 179.170 177.584 0.000 0.000 1.181 7 A CA 2.173 54.210 52.037 0.000 0.000 0.653 7 A CB -0.353 18.647 19.000 0.000 0.000 0.833 7 A HN -0.727 7.244 8.150 0.000 0.179 0.451 8 I N -1.017 119.553 120.570 0.000 0.000 2.546 8 I HA -0.423 3.747 4.170 0.000 0.000 0.255 8 I C 1.243 177.360 176.117 0.000 0.000 1.163 8 I CA 2.793 64.093 61.300 0.000 0.000 1.457 8 I CB 0.170 38.170 38.000 0.000 0.000 1.092 8 I HN -0.612 7.499 8.210 0.000 0.099 0.434 9 K N 0.239 120.639 120.400 0.000 0.000 2.044 9 K HA -0.309 4.012 4.320 0.000 0.000 0.204 9 K C 1.805 178.405 176.600 0.001 0.000 1.049 9 K CA 3.206 59.493 56.287 0.000 0.000 0.945 9 K CB -0.181 32.319 32.500 0.000 0.000 0.724 9 K HN 0.075 8.299 8.250 0.000 0.026 0.440 10 K N -1.121 119.279 120.400 0.001 0.000 2.103 10 K HA -0.277 4.043 4.320 0.001 0.000 0.207 10 K C 2.090 178.690 176.600 0.001 0.000 1.048 10 K CA 2.936 59.224 56.287 0.001 0.000 0.930 10 K CB -0.010 32.490 32.500 0.001 0.000 0.716 10 K HN -0.749 7.501 8.250 0.001 0.000 0.444 11 A N -2.725 120.095 122.820 0.001 0.000 1.898 11 A HA -0.102 4.218 4.320 0.001 0.000 0.216 11 A C 2.020 179.605 177.584 0.001 0.000 1.181 11 A CA 2.812 54.849 52.037 0.001 0.000 0.620 11 A CB -0.648 18.353 19.000 0.001 0.000 0.819 11 A HN -0.305 7.832 8.150 0.001 0.014 0.442 12 G N -3.892 104.909 108.800 0.001 0.000 2.535 12 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 12 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 12 G C 0.096 174.997 174.900 0.001 0.000 1.122 12 G CA 1.341 46.441 45.100 0.001 0.000 0.769 12 G HN -0.209 8.008 8.290 0.001 0.073 0.549 13 A N 0.942 123.763 122.820 0.001 0.000 1.843 13 A HA -0.053 4.268 4.320 0.001 0.000 0.213 13 A C 1.767 179.352 177.584 0.002 0.000 1.202 13 A CA 2.515 54.553 52.037 0.001 0.000 0.607 13 A CB -0.569 18.432 19.000 0.001 0.000 0.847 13 A HN -0.840 7.104 8.150 0.001 0.207 0.445 14 A N -0.503 122.317 122.820 0.002 0.000 1.855 14 A HA -0.245 4.076 4.320 0.002 0.000 0.215 14 A C 2.131 179.717 177.584 0.002 0.000 1.191 14 A CA 3.038 55.076 52.037 0.002 0.000 0.613 14 A CB -0.583 18.418 19.000 0.001 0.000 0.829 14 A HN -0.619 7.531 8.150 0.001 0.000 0.442 15 I N -3.079 117.492 120.570 0.002 0.000 2.361 15 I HA -0.378 3.793 4.170 0.002 0.000 0.251 15 I C 2.177 178.296 176.117 0.002 0.000 1.133 15 I CA 1.784 63.086 61.300 0.002 0.000 1.413 15 I CB -1.057 36.944 38.000 0.001 0.000 1.073 15 I HN -0.056 8.155 8.210 0.001 0.000 0.424 16 G N -0.964 107.837 108.800 0.002 0.000 2.402 16 G HA2 -0.393 3.568 3.960 0.002 0.000 0.216 16 G HA3 -0.393 3.742 3.960 0.002 -0.174 0.216 16 G C 0.878 175.780 174.900 0.003 0.000 1.162 16 G CA 1.926 47.028 45.100 0.002 0.000 0.777 16 G HN -0.097 8.000 8.290 0.002 0.194 0.539 17 K N 2.822 123.224 120.400 0.003 0.000 2.103 17 K HA -0.244 4.078 4.320 0.004 0.000 0.207 17 K C 2.244 178.847 176.600 0.005 0.000 1.048 17 K CA 2.847 59.136 56.287 0.004 0.000 0.930 17 K CB -0.358 32.144 32.500 0.003 0.000 0.716 17 K HN -0.059 8.011 8.250 0.003 0.181 0.444 18 G N -1.292 107.510 108.800 0.004 0.000 2.404 18 G HA2 -0.265 3.698 3.960 0.005 0.000 0.215 18 G HA3 -0.265 3.697 3.960 0.004 0.000 0.215 18 G C 1.379 176.282 174.900 0.006 0.000 1.174 18 G CA 1.764 46.867 45.100 0.005 0.000 0.780 18 G HN -0.582 7.611 8.290 0.003 0.100 0.537 19 L N 1.275 122.501 121.223 0.005 0.000 2.079 19 L HA -0.383 3.961 4.340 0.006 0.000 0.210 19 L C 1.723 178.598 176.870 0.008 0.000 1.081 19 L CA 2.282 57.125 54.840 0.006 0.000 0.752 19 L CB -0.185 41.877 42.059 0.005 0.000 0.896 19 L HN -0.531 7.701 8.230 0.004 0.000 0.433 20 R N -1.001 119.503 120.500 0.007 0.000 2.091 20 R HA -0.416 3.928 4.340 0.007 0.000 0.238 20 R C 1.750 178.056 176.300 0.010 0.000 1.136 20 R CA 3.461 59.565 56.100 0.007 0.000 0.959 20 R CB -0.251 30.052 30.300 0.006 0.000 0.856 20 R HN -0.189 7.980 8.270 0.006 0.104 0.437 21 A N -0.475 122.352 122.820 0.010 0.000 1.908 21 A HA -0.234 4.094 4.320 0.013 0.000 0.218 21 A C 2.554 180.148 177.584 0.017 0.000 1.181 21 A CA 3.003 55.047 52.037 0.013 0.000 0.627 21 A CB -0.902 18.105 19.000 0.011 0.000 0.818 21 A HN -0.508 7.560 8.150 0.009 0.087 0.445 22 I N -3.258 117.321 120.570 0.016 0.000 2.361 22 I HA -0.453 3.730 4.170 0.022 0.000 0.251 22 I C 1.821 177.955 176.117 0.028 0.000 1.133 22 I CA 1.208 62.520 61.300 0.020 0.000 1.413 22 I CB -1.843 36.165 38.000 0.015 0.000 1.073 22 I HN -0.365 7.758 8.210 0.013 0.095 0.424 23 N N 0.357 119.070 118.700 0.022 0.000 2.051 23 N HA -0.212 4.546 4.740 0.029 0.000 0.192 23 N C 2.510 178.036 175.510 0.027 0.000 1.049 23 N CA 2.902 55.966 53.050 0.024 0.000 0.845 23 N CB -0.280 38.215 38.487 0.014 0.000 1.031 23 N HN -0.877 7.374 8.380 0.017 0.139 0.425 24 I N -2.659 117.923 120.570 0.019 0.000 2.381 24 I HA -0.329 3.847 4.170 0.009 0.000 0.255 24 I C 1.673 177.808 176.117 0.031 0.000 1.140 24 I CA 3.312 64.623 61.300 0.018 0.000 1.404 24 I CB -0.453 37.556 38.000 0.015 0.000 1.075 24 I HN -0.296 7.924 8.210 0.016 0.000 0.433 25 A N -0.410 122.435 122.820 0.042 0.000 1.898 25 A HA -0.268 4.087 4.320 0.058 0.000 0.216 25 A C 1.935 179.584 177.584 0.108 0.000 1.181 25 A CA 3.079 55.153 52.037 0.061 0.000 0.620 25 A CB -1.266 17.763 19.000 0.049 0.000 0.819 25 A HN -0.018 8.025 8.150 0.035 0.128 0.442 26 S N -3.491 112.278 115.700 0.116 0.000 2.465 26 S HA -0.245 4.443 4.470 0.363 0.000 0.241 26 S C 1.404 176.086 174.600 0.138 0.000 1.000 26 S CA 2.735 61.070 58.200 0.225 0.000 0.964 26 S CB -0.402 62.887 63.200 0.148 0.000 0.763 26 S HN -0.097 8.153 8.310 0.078 0.107 0.512 27 T N 2.527 117.095 114.554 0.023 0.000 2.937 27 T HA -0.189 4.064 4.350 -0.162 0.000 0.260 27 T C 0.943 175.603 174.700 -0.066 0.000 1.051 27 T CA 3.719 65.774 62.100 -0.076 0.000 1.141 27 T CB -0.053 68.789 68.868 -0.044 0.000 0.879 27 T HN -0.817 7.256 8.240 0.044 0.193 0.459 28 A N 2.429 125.272 122.820 0.038 0.000 1.903 28 A HA -0.362 4.018 4.320 0.100 0.000 0.219 28 A C 1.504 179.201 177.584 0.188 0.000 1.191 28 A CA 3.223 55.322 52.037 0.103 0.000 0.638 28 A CB -1.219 17.845 19.000 0.107 0.000 0.823 28 A HN -0.427 7.655 8.150 0.055 0.101 0.451 29 H N -3.009 116.167 119.070 0.175 0.000 2.423 29 H HA -0.288 4.575 4.556 0.511 0.000 0.297 29 H C 1.873 177.384 175.328 0.306 0.000 1.075 29 H CA 3.152 59.401 56.048 0.335 0.000 1.342 29 H CB -0.330 29.552 29.762 0.200 0.000 1.395 29 H HN -0.524 7.909 8.280 0.255 0.000 0.530 30 D N 0.200 120.195 120.400 -0.675 0.000 2.144 30 D HA -0.190 4.059 4.640 -0.652 0.000 0.200 30 D C 2.161 178.294 176.300 -0.279 0.000 0.978 30 D CA 2.784 56.429 54.000 -0.592 0.000 0.833 30 D CB -0.150 40.323 40.800 -0.545 0.000 0.961 30 D HN -0.697 7.150 8.370 -0.658 0.127 0.470 31 V N 0.221 120.040 119.914 -0.157 0.000 2.221 31 V HA -0.445 3.439 4.120 -0.394 0.000 0.240 31 V C 1.656 177.750 176.094 -0.001 0.000 1.041 31 V CA 3.464 65.624 62.300 -0.233 0.000 0.991 31 V CB -0.841 30.858 31.823 -0.206 0.000 0.634 31 V HN 0.224 8.257 8.190 -0.110 0.091 0.450 32 Y N -2.140 118.339 120.300 0.299 0.000 2.215 32 Y HA -0.575 4.477 4.550 0.835 0.000 0.282 32 Y C 2.125 178.215 175.900 0.316 0.000 1.207 32 Y CA 2.861 61.244 58.100 0.472 0.000 1.196 32 Y CB -1.154 37.486 38.460 0.299 0.000 0.969 32 Y HN -0.547 8.051 8.280 0.530 0.000 0.528 33 S N 0.603 115.961 115.700 -0.571 0.000 2.349 33 S HA -0.291 3.603 4.470 -0.960 0.000 0.216 33 S C 1.262 175.856 174.600 -0.010 0.000 1.033 33 S CA 3.356 61.228 58.200 -0.546 0.000 1.021 33 S CB 0.042 63.044 63.200 -0.329 0.000 0.968 33 S HN -0.702 7.349 8.310 -0.233 0.120 0.426 34 F N -0.891 118.936 119.950 -0.204 0.000 2.701 34 F HA 0.106 4.567 4.527 -0.110 0.000 0.295 34 F C -0.051 175.721 175.800 -0.047 0.000 1.165 34 F CA -0.769 57.153 58.000 -0.131 0.000 1.399 34 F CB -0.514 38.399 39.000 -0.145 0.000 0.996 34 F HN -0.462 7.860 8.300 0.037 0.000 0.513 35 F N 0.928 120.930 119.950 0.087 0.000 2.208 35 F HA -0.165 4.488 4.527 0.211 0.000 0.282 35 F C 1.439 177.191 175.800 -0.079 0.000 1.071 35 F CA 1.248 59.346 58.000 0.163 0.000 1.228 35 F CB 0.550 39.745 39.000 0.325 0.000 1.088 35 F HN -0.431 7.772 8.300 0.220 0.229 0.512 36 K N -1.929 118.389 120.400 -0.136 0.000 2.107 36 K HA -0.262 3.334 4.320 -1.208 0.000 0.211 36 K C -1.230 175.218 176.600 -0.255 0.000 1.049 36 K CA 4.082 60.069 56.287 -0.501 0.000 0.927 36 K CB -2.170 30.178 32.500 -0.253 0.000 0.714 36 K HN -0.467 7.808 8.250 0.042 0.000 0.452 37 P HA -0.009 4.328 4.420 -0.138 0.000 0.233 37 P C -0.418 176.826 177.300 -0.092 0.000 1.167 37 P CA 0.922 63.932 63.100 -0.150 0.000 0.770 37 P CB -0.059 31.479 31.700 -0.270 0.000 0.837 38 K N -5.636 114.775 120.400 0.017 0.000 2.537 38 K HA 0.172 4.516 4.320 0.038 0.000 0.216 38 K C -0.211 176.541 176.600 0.254 0.000 1.349 38 K CA -0.382 55.968 56.287 0.106 0.000 0.841 38 K CB 2.181 34.749 32.500 0.114 0.000 1.659 38 K HN 0.160 8.210 8.250 0.056 0.233 0.435 39 H N -1.003 118.235 119.070 0.279 0.000 1.724 39 H HA -0.235 4.453 4.556 0.221 0.000 0.166 39 H C -0.155 175.247 175.328 0.122 0.000 1.869 39 H CA 1.610 57.764 56.048 0.177 0.000 1.774 39 H CB -0.049 29.719 29.762 0.011 0.000 2.089 39 H HN -0.251 8.374 8.280 0.722 0.088 0.906 40 K N 0.402 120.855 120.400 0.089 0.000 2.397 40 K HA -0.033 4.339 4.320 0.086 0.000 0.202 40 K C -1.046 175.581 176.600 0.044 0.000 1.022 40 K CA -0.208 56.108 56.287 0.049 0.000 1.141 40 K CB 0.164 32.651 32.500 -0.021 0.000 0.857 40 K HN 0.181 8.390 8.250 -0.069 0.000 0.514 41 K N -1.647 118.800 120.400 0.079 0.000 5.226 41 K HA -0.382 3.981 4.320 0.071 0.000 0.572 41 K C -0.598 176.021 176.600 0.031 0.000 2.579 41 K CA 1.088 57.409 56.287 0.057 0.000 2.030 41 K CB -0.192 32.332 32.500 0.040 0.000 2.527 41 K HN -0.100 8.154 8.250 0.142 0.081 0.150 42 K N 0.000 120.416 120.400 0.027 0.000 2.780 42 K HA 0.000 4.326 4.320 0.010 0.000 0.191 42 K CA 0.000 56.295 56.287 0.014 0.000 0.838 42 K CB 0.000 32.509 32.500 0.015 0.000 1.064 42 K HN 0.000 8.269 8.250 0.031 0.000 0.543