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 1k8b_1_A DATA FIRST_RESID 39 DATA SEQUENCE EILIEGNRTI IRNFRELAKA VNRDEEFFAK YLLKETGSAG NLEGGRLILQ DATA SEQUENCE RR 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 39 E HA 0.000 4.370 4.350 0.033 0.000 0.291 39 E C 0.000 176.618 176.600 0.031 0.000 1.382 39 E CA 0.000 56.417 56.400 0.028 0.000 0.976 39 E CB 0.000 29.715 29.700 0.025 0.000 0.812 40 I N 0.385 120.971 120.570 0.027 0.000 2.377 40 I HA 0.270 4.613 4.170 0.031 -0.154 0.293 40 I C -0.643 175.486 176.117 0.020 0.000 0.987 40 I CA -0.659 60.658 61.300 0.027 0.000 1.185 40 I CB 1.207 39.224 38.000 0.029 0.000 1.341 40 I HN -0.203 8.021 8.210 0.024 0.000 0.455 41 L N 6.857 128.091 121.223 0.019 0.000 2.410 41 L HA 0.461 4.808 4.340 0.013 0.000 0.270 41 L C -1.887 174.989 176.870 0.011 0.000 0.983 41 L CA -1.167 53.681 54.840 0.014 0.000 0.822 41 L CB 3.339 45.405 42.059 0.012 0.000 1.285 41 L HN 0.022 8.265 8.230 0.021 0.000 0.409 42 I N 1.555 122.131 120.570 0.009 0.000 2.465 42 I HA 0.100 4.412 4.170 0.007 -0.139 0.291 42 I C -1.572 174.548 176.117 0.004 0.000 1.014 42 I CA -1.229 60.075 61.300 0.007 0.000 1.093 42 I CB 1.742 39.746 38.000 0.007 0.000 1.267 42 I HN 0.250 8.466 8.210 0.009 0.000 0.431 43 E N 7.770 127.972 120.200 0.003 0.000 2.272 43 E HA 0.360 4.711 4.350 0.002 0.000 0.269 43 E C -0.163 176.437 176.600 -0.000 0.000 0.877 43 E CA -1.183 55.218 56.400 0.001 0.000 0.755 43 E CB 3.395 33.096 29.700 0.001 0.000 1.192 43 E HN 0.048 8.410 8.360 0.002 0.000 0.422 44 G N 5.526 114.325 108.800 -0.001 0.000 4.011 44 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.348 44 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.348 44 G C 0.027 174.926 174.900 -0.002 0.000 1.310 44 G CA 2.369 47.467 45.100 -0.002 0.000 1.056 44 G HN 0.641 8.931 8.290 -0.000 0.000 0.728 45 N N 1.535 120.233 118.700 -0.003 0.000 1.986 45 N HA 0.053 4.791 4.740 -0.004 0.000 0.227 45 N C -1.927 173.580 175.510 -0.005 0.000 1.387 45 N CA -0.166 52.881 53.050 -0.004 0.000 0.810 45 N CB 2.846 41.329 38.487 -0.006 0.000 1.140 45 N HN -0.028 8.342 8.380 -0.004 0.008 0.504 46 R N -0.163 120.335 120.500 -0.004 0.000 2.514 46 R HA 0.414 4.750 4.340 -0.006 0.000 0.301 46 R C -1.882 174.418 176.300 -0.000 0.000 0.962 46 R CA -1.842 54.255 56.100 -0.004 0.000 0.882 46 R CB 1.683 31.979 30.300 -0.006 0.000 1.143 46 R HN -0.479 7.789 8.270 -0.003 0.000 0.452 47 T N 4.701 119.256 114.554 0.003 0.000 2.841 47 T HA 0.833 5.352 4.350 0.008 -0.164 0.283 47 T C -1.436 173.272 174.700 0.013 0.000 1.000 47 T CA -0.828 61.278 62.100 0.009 0.000 0.977 47 T CB 2.591 71.466 68.868 0.012 0.000 0.979 47 T HN -0.091 8.149 8.240 0.001 0.000 0.446 48 I N 4.709 125.288 120.570 0.015 0.000 2.412 48 I HA 0.105 4.288 4.170 0.022 0.000 0.296 48 I C -1.997 174.139 176.117 0.030 0.000 0.987 48 I CA -0.474 60.838 61.300 0.020 0.000 1.180 48 I CB 1.825 39.831 38.000 0.011 0.000 1.340 48 I HN -0.003 8.215 8.210 0.013 0.000 0.455 49 I N 3.661 124.259 120.570 0.046 0.000 2.465 49 I HA 0.588 5.036 4.170 0.046 -0.250 0.291 49 I C -0.107 176.048 176.117 0.063 0.000 1.014 49 I CA -1.825 59.509 61.300 0.057 0.000 1.093 49 I CB 3.240 41.286 38.000 0.077 0.000 1.267 49 I HN 0.426 8.666 8.210 0.051 0.000 0.431 50 R N 8.025 128.560 120.500 0.058 0.000 4.792 50 R HA -0.060 4.319 4.340 0.065 0.000 0.205 50 R C -0.633 175.728 176.300 0.102 0.000 1.875 50 R CA -0.618 55.525 56.100 0.073 0.000 1.588 50 R CB -1.757 28.581 30.300 0.063 0.000 1.401 50 R HN 0.125 8.425 8.270 0.050 0.000 0.834 51 N N 1.416 120.183 118.700 0.111 0.000 2.375 51 N HA -0.060 4.722 4.740 0.070 0.000 0.220 51 N C 0.333 175.941 175.510 0.164 0.000 1.170 51 N CA -0.670 52.440 53.050 0.100 0.000 0.833 51 N CB 0.286 38.818 38.487 0.075 0.000 1.069 51 N HN -0.092 8.273 8.380 0.109 0.080 0.479 52 F N 1.729 121.681 119.950 0.003 0.000 2.111 52 F HA -0.370 4.209 4.527 0.012 -0.045 0.300 52 F C 1.629 177.416 175.800 -0.021 0.000 1.088 52 F CA 1.949 59.949 58.000 0.000 0.000 1.243 52 F CB -0.332 38.671 39.000 0.005 0.000 0.996 52 F HN 0.151 8.495 8.300 0.273 0.120 0.483 53 R N -1.431 119.058 120.500 -0.018 0.000 2.171 53 R HA -0.551 3.607 4.340 -0.304 0.000 0.232 53 R C 1.614 177.833 176.300 -0.134 0.000 1.116 53 R CA 4.610 60.612 56.100 -0.162 0.000 0.901 53 R CB -0.572 29.668 30.300 -0.100 0.000 0.850 53 R HN 0.195 8.495 8.270 0.058 0.004 0.431 54 E N -1.487 118.652 120.200 -0.102 0.000 2.086 54 E HA -0.323 3.939 4.350 -0.147 0.000 0.200 54 E C 2.473 179.005 176.600 -0.114 0.000 1.012 54 E CA 3.449 59.760 56.400 -0.149 0.000 0.812 54 E CB -0.743 28.815 29.700 -0.236 0.000 0.743 54 E HN -0.043 8.268 8.360 -0.083 0.000 0.453 55 L N -0.814 120.403 121.223 -0.010 0.000 2.021 55 L HA -0.453 3.937 4.340 0.083 0.000 0.215 55 L C 1.923 178.891 176.870 0.164 0.000 1.074 55 L CA 3.483 58.407 54.840 0.140 0.000 0.760 55 L CB -0.845 41.417 42.059 0.339 0.000 0.889 55 L HN 0.095 8.284 8.230 0.013 0.049 0.433 56 A N -1.571 121.306 122.820 0.095 0.000 1.873 56 A HA -0.496 3.935 4.320 0.185 0.000 0.218 56 A C 1.804 179.386 177.584 -0.003 0.000 1.193 56 A CA 3.368 55.406 52.037 0.003 0.000 0.629 56 A CB -0.900 17.913 19.000 -0.312 0.000 0.826 56 A HN 0.777 8.743 8.150 0.009 0.189 0.447 57 K N -1.638 118.730 120.400 -0.053 0.000 2.044 57 K HA -0.418 3.877 4.320 -0.042 0.000 0.210 57 K C 2.440 179.031 176.600 -0.015 0.000 1.049 57 K CA 3.149 59.408 56.287 -0.047 0.000 0.927 57 K CB -0.135 32.320 32.500 -0.076 0.000 0.713 57 K HN -0.759 7.438 8.250 -0.089 0.000 0.443 58 A N -1.167 121.646 122.820 -0.011 0.000 1.892 58 A HA -0.305 4.021 4.320 0.011 0.000 0.218 58 A C 2.321 179.957 177.584 0.086 0.000 1.188 58 A CA 3.015 55.074 52.037 0.036 0.000 0.631 58 A CB -0.580 18.461 19.000 0.069 0.000 0.822 58 A HN 0.028 7.987 8.150 -0.038 0.168 0.447 59 V N -1.362 118.616 119.914 0.106 0.000 2.250 59 V HA -0.640 3.713 4.120 0.124 -0.159 0.250 59 V C 1.906 178.041 176.094 0.068 0.000 1.060 59 V CA 4.175 66.540 62.300 0.108 0.000 1.030 59 V CB -0.139 31.762 31.823 0.130 0.000 0.643 59 V HN 0.527 8.598 8.190 0.115 0.187 0.445 60 N N 0.996 119.723 118.700 0.045 0.000 2.184 60 N HA -0.250 4.504 4.740 0.024 0.000 0.190 60 N C 0.990 176.512 175.510 0.019 0.000 1.011 60 N CA 2.843 55.907 53.050 0.024 0.000 0.867 60 N CB -0.336 38.155 38.487 0.008 0.000 0.993 60 N HN -0.410 7.996 8.380 0.043 0.000 0.433 61 R N -1.578 118.939 120.500 0.027 0.000 2.609 61 R HA 0.120 4.463 4.340 0.005 0.000 0.326 61 R C -1.584 174.747 176.300 0.051 0.000 1.090 61 R CA -0.356 55.758 56.100 0.024 0.000 1.072 61 R CB 0.693 31.003 30.300 0.018 0.000 1.330 61 R HN -0.393 7.750 8.270 0.035 0.149 0.572 62 D N -1.200 119.240 120.400 0.067 0.000 3.667 62 D HA -0.175 4.521 4.640 0.093 0.000 0.252 62 D C 0.095 176.525 176.300 0.216 0.000 1.035 62 D CA 0.951 55.020 54.000 0.116 0.000 1.062 62 D CB -2.483 38.351 40.800 0.056 0.000 0.948 62 D HN 0.214 8.413 8.370 0.057 0.204 0.418 63 E N -0.278 120.031 120.200 0.182 0.000 2.085 63 E HA -0.518 3.946 4.350 0.250 0.036 0.194 63 E C 1.256 178.008 176.600 0.253 0.000 0.994 63 E CA 2.926 59.460 56.400 0.223 0.000 0.801 63 E CB 0.013 29.824 29.700 0.185 0.000 0.743 63 E HN -0.453 7.921 8.360 0.139 0.070 0.453 64 E N -0.520 119.802 120.200 0.204 0.000 2.033 64 E HA -0.390 4.041 4.350 0.135 0.000 0.199 64 E C 1.664 178.401 176.600 0.228 0.000 1.011 64 E CA 2.861 59.370 56.400 0.182 0.000 0.815 64 E CB -1.037 28.760 29.700 0.162 0.000 0.755 64 E HN 0.458 8.917 8.360 0.174 0.005 0.451 65 F N -0.922 119.093 119.950 0.107 0.000 2.091 65 F HA -0.319 4.264 4.527 0.092 0.000 0.299 65 F C 1.765 177.687 175.800 0.204 0.000 1.103 65 F CA 2.602 60.689 58.000 0.146 0.000 1.228 65 F CB -0.135 38.979 39.000 0.191 0.000 0.984 65 F HN -0.523 7.973 8.300 0.438 0.066 0.477 66 F N 0.595 120.728 119.950 0.304 0.000 2.025 66 F HA -0.612 4.003 4.527 0.148 0.000 0.297 66 F C 1.727 177.637 175.800 0.184 0.000 1.132 66 F CA 3.355 61.454 58.000 0.165 0.000 1.191 66 F CB -0.236 38.766 39.000 0.003 0.000 0.963 66 F HN -0.183 8.317 8.300 0.455 0.073 0.481 67 A N -1.204 121.355 122.820 -0.435 0.000 1.915 67 A HA -0.562 3.413 4.320 -0.575 0.000 0.220 67 A C 1.762 179.052 177.584 -0.490 0.000 1.198 67 A CA 3.278 55.052 52.037 -0.439 0.000 0.647 67 A CB -1.157 17.820 19.000 -0.039 0.000 0.825 67 A HN -0.341 7.897 8.150 0.146 0.000 0.456 68 K N -1.672 118.528 120.400 -0.332 0.000 2.077 68 K HA -0.407 3.758 4.320 -0.259 0.000 0.213 68 K C 2.236 178.599 176.600 -0.395 0.000 1.051 68 K CA 3.195 59.283 56.287 -0.332 0.000 0.929 68 K CB -0.387 31.869 32.500 -0.408 0.000 0.715 68 K HN -0.656 7.463 8.250 -0.224 -0.003 0.451 69 Y N -1.177 118.742 120.300 -0.635 0.000 2.062 69 Y HA -0.434 3.920 4.550 -0.326 0.000 0.276 69 Y C 2.168 177.832 175.900 -0.393 0.000 1.189 69 Y CA 3.750 61.549 58.100 -0.502 0.000 1.130 69 Y CB -0.616 37.543 38.460 -0.501 0.000 0.959 69 Y HN 0.238 8.222 8.280 -0.309 0.111 0.499 70 L N -2.057 118.933 121.223 -0.389 0.000 2.034 70 L HA -0.343 4.023 4.340 0.044 0.000 0.217 70 L C 2.160 178.974 176.870 -0.092 0.000 1.077 70 L CA 3.186 57.958 54.840 -0.113 0.000 0.769 70 L CB -1.205 40.815 42.059 -0.065 0.000 0.890 70 L HN -0.246 7.355 8.230 -0.923 0.075 0.435 71 L N -2.081 119.051 121.223 -0.153 0.000 2.017 71 L HA -0.318 3.970 4.340 -0.086 0.000 0.208 71 L C 1.550 178.342 176.870 -0.130 0.000 1.073 71 L CA 2.866 57.630 54.840 -0.126 0.000 0.745 71 L CB -0.875 41.097 42.059 -0.144 0.000 0.894 71 L HN -0.440 7.572 8.230 -0.219 0.086 0.432 72 K N -1.494 118.791 120.400 -0.192 0.000 2.059 72 K HA -0.454 3.753 4.320 -0.189 0.000 0.212 72 K C 2.559 179.094 176.600 -0.109 0.000 1.050 72 K CA 3.368 59.536 56.287 -0.198 0.000 0.927 72 K CB -0.535 31.760 32.500 -0.342 0.000 0.714 72 K HN 0.087 7.997 8.250 -0.249 0.191 0.447 73 E N -2.176 117.987 120.200 -0.061 0.000 2.058 73 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 73 E C 1.927 178.518 176.600 -0.015 0.000 0.997 73 E CA 2.448 58.844 56.400 -0.006 0.000 0.801 73 E CB 0.177 29.904 29.700 0.046 0.000 0.746 73 E HN 0.212 8.421 8.360 -0.065 0.112 0.450 74 T N -2.116 112.424 114.554 -0.023 0.000 2.623 74 T HA -0.160 4.185 4.350 -0.009 0.000 0.254 74 T C 1.065 175.745 174.700 -0.032 0.000 1.075 74 T CA 2.599 64.686 62.100 -0.021 0.000 1.177 74 T CB 0.607 69.463 68.868 -0.020 0.000 0.869 74 T HN -0.179 7.975 8.240 -0.031 0.067 0.403 75 G N -1.254 107.517 108.800 -0.048 0.000 2.905 75 G HA2 -0.230 3.692 3.960 -0.063 0.000 0.196 75 G HA3 -0.230 3.706 3.960 -0.040 0.000 0.196 75 G C -0.123 174.747 174.900 -0.049 0.000 1.044 75 G CA 0.067 45.136 45.100 -0.051 0.000 0.778 75 G HN 0.176 8.350 8.290 -0.056 0.082 0.474 76 S N 2.639 118.315 115.700 -0.040 0.000 2.537 76 S HA -0.107 4.343 4.470 -0.033 0.000 0.214 76 S C -0.622 173.951 174.600 -0.046 0.000 1.157 76 S CA 1.612 59.790 58.200 -0.036 0.000 1.500 76 S CB 0.911 64.094 63.200 -0.028 0.000 1.050 76 S HN -0.055 8.234 8.310 -0.035 0.000 0.387 77 A N -0.422 122.370 122.820 -0.046 0.000 2.539 77 A HA 0.339 4.621 4.320 -0.064 0.000 0.296 77 A C -2.344 175.204 177.584 -0.060 0.000 1.073 77 A CA -0.493 51.511 52.037 -0.054 0.000 0.700 77 A CB 3.059 22.034 19.000 -0.041 0.000 1.296 77 A HN -0.459 7.667 8.150 -0.040 0.000 0.405 78 G N -1.451 107.304 108.800 -0.075 0.000 2.574 78 G HA2 0.407 4.327 3.960 -0.067 0.000 0.299 78 G HA3 0.407 4.299 3.960 -0.113 0.000 0.299 78 G C -1.792 173.067 174.900 -0.069 0.000 1.298 78 G CA -1.487 43.563 45.100 -0.082 0.000 0.952 78 G HN -0.051 8.191 8.290 -0.079 0.000 0.477 79 N N 0.742 119.408 118.700 -0.056 0.000 2.249 79 N HA 0.432 5.149 4.740 -0.038 0.000 0.296 79 N C -1.861 173.631 175.510 -0.030 0.000 1.051 79 N CA -0.569 52.459 53.050 -0.037 0.000 0.815 79 N CB 3.641 42.114 38.487 -0.022 0.000 1.487 79 N HN -0.081 8.265 8.380 -0.055 0.000 0.475 80 L N -1.489 119.724 121.223 -0.017 0.000 2.386 80 L HA 0.443 4.795 4.340 0.020 0.000 0.271 80 L C -1.541 175.337 176.870 0.014 0.000 0.993 80 L CA -1.182 53.663 54.840 0.009 0.000 0.819 80 L CB 2.191 44.262 42.059 0.020 0.000 1.294 80 L HN 0.217 8.438 8.230 -0.016 0.000 0.414 81 E N 0.965 121.173 120.200 0.014 0.000 2.248 81 E HA 0.301 4.645 4.350 -0.010 0.000 0.267 81 E C -0.175 176.408 176.600 -0.029 0.000 0.877 81 E CA -1.597 54.794 56.400 -0.015 0.000 0.759 81 E CB 4.671 34.348 29.700 -0.039 0.000 1.182 81 E HN -0.139 8.240 8.360 0.031 0.000 0.418 82 G N 1.740 110.517 108.800 -0.038 0.000 2.686 82 G HA2 -0.279 3.964 3.960 0.010 0.000 0.280 82 G HA3 -0.279 3.661 3.960 -0.035 0.000 0.280 82 G C -0.457 174.319 174.900 -0.205 0.000 0.666 82 G CA 1.090 46.160 45.100 -0.049 0.000 2.114 82 G HN 0.667 8.940 8.290 -0.029 0.000 0.553 83 G N 1.303 109.938 108.800 -0.274 0.000 3.246 83 G HA2 -0.172 3.092 3.960 -1.160 0.000 0.218 83 G HA3 -0.172 3.019 3.960 -1.281 0.000 0.218 83 G C -2.066 172.524 174.900 -0.516 0.000 0.978 83 G CA 0.183 44.729 45.100 -0.924 0.000 0.825 83 G HN 0.546 8.733 8.290 -0.096 0.045 0.546 84 R N -1.632 118.764 120.500 -0.174 0.000 2.673 84 R HA 0.386 4.753 4.340 0.044 0.000 0.281 84 R C -2.802 173.538 176.300 0.067 0.000 0.991 84 R CA -1.467 54.621 56.100 -0.020 0.000 0.896 84 R CB 3.348 33.615 30.300 -0.054 0.000 1.201 84 R HN -0.362 7.815 8.270 -0.156 0.000 0.457 85 L N -0.129 121.175 121.223 0.135 0.000 2.317 85 L HA 0.450 4.891 4.340 0.169 0.000 0.281 85 L C -2.246 174.693 176.870 0.116 0.000 1.024 85 L CA -0.403 54.553 54.840 0.193 0.000 0.810 85 L CB 2.286 44.594 42.059 0.415 0.000 1.240 85 L HN -0.161 8.148 8.230 0.131 0.000 0.427 86 I N 2.158 122.766 120.570 0.064 0.000 2.545 86 I HA 0.286 4.483 4.170 0.044 0.000 0.292 86 I C -2.091 174.031 176.117 0.008 0.000 1.040 86 I CA -0.940 60.379 61.300 0.032 0.000 1.068 86 I CB 3.717 41.724 38.000 0.010 0.000 1.251 86 I HN 0.078 8.315 8.210 0.045 0.000 0.424 87 L N 4.634 125.865 121.223 0.013 0.000 2.365 87 L HA 0.475 4.797 4.340 -0.029 0.000 0.273 87 L C -2.416 174.449 176.870 -0.007 0.000 1.000 87 L CA -1.278 53.559 54.840 -0.005 0.000 0.819 87 L CB 3.960 46.028 42.059 0.015 0.000 1.284 87 L HN 0.016 8.261 8.230 0.024 0.000 0.418 88 Q N 5.348 125.136 119.800 -0.020 0.000 2.425 88 Q HA 0.306 4.640 4.340 -0.010 0.000 0.254 88 Q C -0.923 175.066 176.000 -0.017 0.000 1.032 88 Q CA -1.590 54.203 55.803 -0.017 0.000 0.798 88 Q CB 2.048 30.773 28.738 -0.022 0.000 1.210 88 Q HN 0.033 8.284 8.270 -0.032 0.000 0.491 89 R N 5.104 125.598 120.500 -0.010 0.000 3.073 89 R HA -0.225 4.110 4.340 -0.010 0.000 0.290 89 R C -0.254 176.039 176.300 -0.012 0.000 1.130 89 R CA 1.572 57.667 56.100 -0.009 0.000 1.186 89 R CB 0.592 30.890 30.300 -0.003 0.000 1.166 89 R HN 0.425 8.691 8.270 -0.006 0.000 0.563 90 R N 0.000 120.493 120.500 -0.011 0.000 2.786 90 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 90 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 90 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 90 R HN 0.000 8.265 8.270 -0.009 0.000 0.535