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 3kys_1_D DATA FIRST_RESID 52 DATA SEQUENCE HQIVHVRGDS ETDLEALFNA VMNPKTANVP QTVPMRLRKL PDSFFKPPE 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 52 H HA 0.000 nan 4.556 nan 0.000 0.296 52 H C 0.000 175.318 175.328 -0.017 0.000 0.993 52 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 52 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 53 Q N 2.057 121.336 119.800 -0.867 0.000 2.296 53 Q HA 0.438 4.777 4.340 -0.001 0.000 0.257 53 Q C -1.003 174.864 176.000 -0.223 0.000 0.942 53 Q CA -0.801 54.706 55.803 -0.494 0.000 0.939 53 Q CB 0.613 29.016 28.738 -0.557 0.000 1.198 53 Q HN 0.429 nan 8.270 nan 0.000 0.429 54 I N 3.875 124.355 120.570 -0.150 0.000 2.365 54 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 54 I C -0.583 175.364 176.117 -0.283 0.000 1.004 54 I CA -0.374 60.838 61.300 -0.146 0.000 1.311 54 I CB 1.641 39.564 38.000 -0.128 0.000 1.401 54 I HN 0.324 nan 8.210 nan 0.000 0.491 55 V N 5.786 125.545 119.914 -0.258 0.000 2.577 55 V HA 0.362 4.481 4.120 -0.001 0.000 0.303 55 V C -0.858 175.133 176.094 -0.171 0.000 1.042 55 V CA -0.746 61.409 62.300 -0.243 0.000 0.872 55 V CB 1.595 33.368 31.823 -0.083 0.000 0.998 55 V HN 0.682 nan 8.190 nan 0.000 0.423 56 H N 3.041 122.117 119.070 0.010 0.000 2.718 56 H HA 0.573 5.129 4.556 -0.001 0.000 0.295 56 H C -0.392 174.943 175.328 0.011 0.000 1.051 56 H CA -0.833 55.222 56.048 0.011 0.000 1.260 56 H CB 1.626 31.393 29.762 0.009 0.000 1.403 56 H HN 0.559 nan 8.280 nan 0.000 0.488 57 V N 1.692 121.679 119.914 0.122 0.000 2.334 57 V HA 0.416 4.535 4.120 -0.001 0.000 0.281 57 V C 0.482 176.612 176.094 0.060 0.000 1.016 57 V CA -1.271 61.073 62.300 0.073 0.000 0.832 57 V CB 0.713 32.566 31.823 0.050 0.000 0.999 57 V HN 0.746 nan 8.190 nan 0.000 0.439 58 R N 3.473 124.004 120.500 0.051 0.000 2.784 58 R HA 0.454 4.793 4.340 -0.001 0.000 0.266 58 R C 1.351 177.669 176.300 0.029 0.000 1.044 58 R CA 0.382 56.503 56.100 0.035 0.000 1.151 58 R CB 0.194 30.511 30.300 0.028 0.000 1.037 58 R HN 0.711 nan 8.270 nan 0.000 0.478 59 G N 1.345 110.159 108.800 0.022 0.000 2.529 59 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.219 59 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.219 59 G C 0.458 175.369 174.900 0.020 0.000 1.177 59 G CA 1.014 46.125 45.100 0.019 0.000 0.773 59 G HN 0.942 nan 8.290 nan 0.000 0.573 60 D N 0.782 121.194 120.400 0.020 0.000 3.008 60 D HA 0.215 4.855 4.640 -0.001 0.000 0.242 60 D C 1.497 177.812 176.300 0.026 0.000 1.222 60 D CA 0.178 54.191 54.000 0.021 0.000 0.883 60 D CB 0.254 41.066 40.800 0.019 0.000 1.110 60 D HN 0.175 nan 8.370 nan 0.000 0.455 61 S N 1.556 117.272 115.700 0.027 0.000 2.363 61 S HA -0.217 4.253 4.470 -0.001 0.000 0.218 61 S C 1.860 176.480 174.600 0.033 0.000 1.035 61 S CA 1.424 59.643 58.200 0.031 0.000 1.043 61 S CB -0.190 63.028 63.200 0.030 0.000 0.986 61 S HN 0.637 nan 8.310 nan 0.000 0.423 62 E N 1.163 121.379 120.200 0.027 0.000 2.118 62 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 62 E C 1.882 178.500 176.600 0.030 0.000 0.992 62 E CA 1.613 58.028 56.400 0.024 0.000 0.804 62 E CB -1.145 28.563 29.700 0.013 0.000 0.741 62 E HN 0.389 nan 8.360 nan 0.000 0.458 63 T N 1.520 116.090 114.554 0.028 0.000 2.684 63 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 63 T C 1.534 176.260 174.700 0.043 0.000 1.036 63 T CA 1.885 64.004 62.100 0.030 0.000 1.148 63 T CB -0.457 68.426 68.868 0.024 0.000 0.863 63 T HN 0.236 nan 8.240 nan 0.000 0.436 64 D N 0.596 121.021 120.400 0.043 0.000 2.144 64 D HA -0.030 4.609 4.640 -0.001 0.000 0.199 64 D C 2.061 178.406 176.300 0.075 0.000 0.984 64 D CA 0.652 54.682 54.000 0.050 0.000 0.834 64 D CB -0.392 40.433 40.800 0.042 0.000 0.955 64 D HN 0.287 nan 8.370 nan 0.000 0.465 65 L N 0.200 121.475 121.223 0.087 0.000 2.017 65 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 65 L C 2.231 179.226 176.870 0.208 0.000 1.073 65 L CA 1.429 56.354 54.840 0.143 0.000 0.745 65 L CB -0.206 41.918 42.059 0.109 0.000 0.894 65 L HN 0.046 nan 8.230 nan 0.000 0.432 66 E N -0.363 119.912 120.200 0.126 0.000 2.160 66 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 66 E C 2.100 178.792 176.600 0.154 0.000 0.991 66 E CA 1.147 57.621 56.400 0.123 0.000 0.810 66 E CB -0.141 29.590 29.700 0.052 0.000 0.742 66 E HN 0.595 nan 8.360 nan 0.000 0.466 67 A N 0.711 123.597 122.820 0.110 0.000 1.969 67 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 67 A C 2.078 179.710 177.584 0.079 0.000 1.169 67 A CA 0.754 52.839 52.037 0.081 0.000 0.635 67 A CB -0.378 18.653 19.000 0.052 0.000 0.810 67 A HN 0.198 nan 8.150 nan 0.000 0.445 68 L N -1.851 119.427 121.223 0.092 0.000 2.131 68 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 68 L C 2.032 178.859 176.870 -0.072 0.000 1.092 68 L CA 1.733 56.576 54.840 0.005 0.000 0.759 68 L CB -0.533 41.526 42.059 0.001 0.000 0.903 68 L HN 0.432 nan 8.230 nan 0.000 0.435 69 F N -0.400 119.556 119.950 0.011 0.000 2.243 69 F HA -0.046 4.480 4.527 -0.002 0.000 0.287 69 F C 2.086 177.892 175.800 0.009 0.000 1.067 69 F CA 0.943 58.950 58.000 0.010 0.000 1.304 69 F CB -0.551 38.454 39.000 0.009 0.000 1.087 69 F HN 0.285 nan 8.300 nan 0.000 0.513 70 N N 0.915 119.733 118.700 0.198 0.000 2.571 70 N HA -0.035 4.704 4.740 -0.001 0.000 0.189 70 N C 1.224 176.772 175.510 0.063 0.000 1.154 70 N CA 0.904 54.020 53.050 0.110 0.000 0.907 70 N CB -0.791 37.746 38.487 0.083 0.000 0.977 70 N HN 0.190 nan 8.380 nan 0.000 0.449 71 A N -0.263 122.585 122.820 0.048 0.000 2.168 71 A HA 0.122 4.442 4.320 -0.001 0.000 0.215 71 A C 1.816 179.403 177.584 0.006 0.000 1.152 71 A CA 0.894 52.941 52.037 0.017 0.000 0.716 71 A CB -0.103 18.896 19.000 0.000 0.000 0.794 71 A HN 0.207 nan 8.150 nan 0.000 0.465 72 V N -2.149 117.772 119.914 0.012 0.000 3.219 72 V HA 0.037 4.156 4.120 -0.001 0.000 0.240 72 V C 1.904 178.016 176.094 0.030 0.000 1.222 72 V CA 0.941 63.245 62.300 0.005 0.000 1.181 72 V CB -0.125 31.682 31.823 -0.026 0.000 0.941 72 V HN 0.379 nan 8.190 nan 0.000 0.471 73 M N 1.931 121.567 119.600 0.060 0.000 2.619 73 M HA 0.170 4.649 4.480 -0.001 0.000 0.251 73 M C 0.402 176.728 176.300 0.044 0.000 1.106 73 M CA 0.423 55.761 55.300 0.063 0.000 1.086 73 M CB -0.658 31.998 32.600 0.093 0.000 1.465 73 M HN 0.692 nan 8.290 nan 0.000 0.506 74 N N -2.861 115.861 118.700 0.037 0.000 3.304 74 N HA 0.108 4.847 4.740 -0.001 0.000 0.187 74 N C -2.884 172.639 175.510 0.022 0.000 1.482 74 N CA -0.674 52.392 53.050 0.027 0.000 0.785 74 N CB 0.255 38.759 38.487 0.027 0.000 1.619 74 N HN -0.099 nan 8.380 nan 0.000 0.624 75 P HA -0.086 nan 4.420 nan 0.000 0.217 75 P C 1.298 178.605 177.300 0.010 0.000 1.150 75 P CA 1.114 64.221 63.100 0.011 0.000 0.832 75 P CB 0.319 32.023 31.700 0.007 0.000 0.787 76 K N -0.950 119.455 120.400 0.010 0.000 2.283 76 K HA 0.006 4.326 4.320 -0.001 0.000 0.202 76 K C 1.623 178.229 176.600 0.009 0.000 1.048 76 K CA 1.306 57.597 56.287 0.008 0.000 0.948 76 K CB -1.090 31.414 32.500 0.007 0.000 0.742 76 K HN 0.246 nan 8.250 nan 0.000 0.458 77 T N 0.561 115.122 114.554 0.012 0.000 3.021 77 T HA 0.161 4.510 4.350 -0.001 0.000 0.245 77 T C 0.867 175.576 174.700 0.015 0.000 1.028 77 T CA 0.229 62.337 62.100 0.013 0.000 1.139 77 T CB 0.103 68.980 68.868 0.015 0.000 0.884 77 T HN 0.214 nan 8.240 nan 0.000 0.457 78 A N 2.384 125.215 122.820 0.018 0.000 2.462 78 A HA 0.383 4.703 4.320 -0.001 0.000 0.243 78 A C 0.468 178.061 177.584 0.015 0.000 1.076 78 A CA -0.235 51.814 52.037 0.020 0.000 0.773 78 A CB -0.113 18.902 19.000 0.024 0.000 1.010 78 A HN 0.257 nan 8.150 nan 0.000 0.493 79 N N 1.483 120.192 118.700 0.015 0.000 2.839 79 N HA 0.273 5.012 4.740 -0.001 0.000 0.314 79 N C -0.455 175.062 175.510 0.011 0.000 1.449 79 N CA -0.109 52.948 53.050 0.011 0.000 1.050 79 N CB 0.053 38.547 38.487 0.011 0.000 1.364 79 N HN 0.574 nan 8.380 nan 0.000 0.512 80 V N -1.099 118.821 119.914 0.011 0.000 2.716 80 V HA 0.748 4.867 4.120 -0.001 0.000 0.304 80 V C -1.987 174.110 176.094 0.005 0.000 1.053 80 V CA -1.955 60.351 62.300 0.009 0.000 0.984 80 V CB 0.535 32.363 31.823 0.009 0.000 1.021 80 V HN 0.107 nan 8.190 nan 0.000 0.467 81 P HA 0.261 nan 4.420 nan 0.000 0.267 81 P C -0.873 176.428 177.300 0.000 0.000 1.201 81 P CA 0.181 63.283 63.100 0.002 0.000 0.775 81 P CB 0.279 31.981 31.700 0.002 0.000 0.854 82 Q N 0.659 120.458 119.800 -0.001 0.000 2.266 82 Q HA 0.642 4.981 4.340 -0.001 0.000 0.261 82 Q C -0.441 175.557 176.000 -0.003 0.000 0.985 82 Q CA -0.281 55.520 55.803 -0.003 0.000 0.873 82 Q CB 1.397 30.134 28.738 -0.003 0.000 1.306 82 Q HN 0.582 nan 8.270 nan 0.000 0.447 83 T N -2.111 112.441 114.554 -0.004 0.000 2.865 83 T HA 0.653 5.002 4.350 -0.001 0.000 0.294 83 T C -0.866 173.830 174.700 -0.006 0.000 1.119 83 T CA -0.847 61.250 62.100 -0.004 0.000 1.007 83 T CB 0.786 69.653 68.868 -0.002 0.000 1.225 83 T HN 0.252 nan 8.240 nan 0.000 0.515 84 V N 2.844 122.753 119.914 -0.007 0.000 2.368 84 V HA 0.339 4.458 4.120 -0.001 0.000 0.266 84 V C -2.177 173.913 176.094 -0.007 0.000 1.045 84 V CA -1.573 60.721 62.300 -0.011 0.000 0.899 84 V CB 0.246 32.060 31.823 -0.015 0.000 1.006 84 V HN 0.770 nan 8.190 nan 0.000 0.470 85 P HA 0.060 nan 4.420 nan 0.000 0.263 85 P C 1.097 178.402 177.300 0.008 0.000 1.175 85 P CA 0.051 63.151 63.100 -0.001 0.000 0.761 85 P CB 0.424 32.111 31.700 -0.022 0.000 0.794 86 M N 2.179 121.819 119.600 0.068 0.000 2.267 86 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 86 M C 1.643 178.033 176.300 0.149 0.000 1.063 86 M CA 1.788 57.169 55.300 0.135 0.000 1.090 86 M CB -0.918 31.841 32.600 0.265 0.000 1.392 86 M HN 0.410 nan 8.290 nan 0.000 0.422 87 R N 0.122 120.563 120.500 -0.098 0.000 2.237 87 R HA -0.001 4.338 4.340 -0.001 0.000 0.219 87 R C 1.867 177.994 176.300 -0.287 0.000 1.080 87 R CA 0.757 56.517 56.100 -0.566 0.000 0.995 87 R CB -0.118 29.828 30.300 -0.589 0.000 0.875 87 R HN 0.395 nan 8.270 nan 0.000 0.462 88 L N -0.521 120.623 121.223 -0.132 0.000 2.590 88 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 88 L C 0.780 177.618 176.870 -0.053 0.000 1.099 88 L CA -0.042 54.745 54.840 -0.088 0.000 0.872 88 L CB 0.064 42.084 42.059 -0.067 0.000 1.088 88 L HN 0.000 nan 8.230 nan 0.000 0.479 89 R N 0.753 121.231 120.500 -0.038 0.000 2.738 89 R HA 0.133 4.472 4.340 -0.001 0.000 0.275 89 R C 0.146 176.428 176.300 -0.030 0.000 1.121 89 R CA -0.183 55.895 56.100 -0.035 0.000 1.207 89 R CB 0.424 30.696 30.300 -0.048 0.000 1.141 89 R HN -0.048 nan 8.270 nan 0.000 0.571 90 K N 2.163 122.541 120.400 -0.038 0.000 2.142 90 K HA 0.198 4.517 4.320 -0.001 0.000 0.250 90 K C -0.687 175.885 176.600 -0.047 0.000 1.148 90 K CA 0.098 56.368 56.287 -0.029 0.000 1.040 90 K CB -0.049 32.436 32.500 -0.025 0.000 1.569 90 K HN 0.239 nan 8.250 nan 0.000 0.361 91 L N 2.319 123.522 121.223 -0.034 0.000 2.323 91 L HA 0.517 4.857 4.340 -0.001 0.000 0.265 91 L C -2.104 174.784 176.870 0.031 0.000 1.012 91 L CA -2.572 52.216 54.840 -0.087 0.000 0.820 91 L CB 1.198 43.067 42.059 -0.317 0.000 1.334 91 L HN 0.255 nan 8.230 nan 0.000 0.427 92 P HA 0.035 nan 4.420 nan 0.000 0.269 92 P C -0.254 177.144 177.300 0.164 0.000 1.217 92 P CA -0.195 62.961 63.100 0.092 0.000 0.783 92 P CB 0.584 32.339 31.700 0.092 0.000 0.898 93 D N -0.237 120.251 120.400 0.147 0.000 2.178 93 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 93 D C 1.845 178.265 176.300 0.200 0.000 0.974 93 D CA 1.550 55.665 54.000 0.191 0.000 0.841 93 D CB -0.447 40.425 40.800 0.120 0.000 0.953 93 D HN 0.405 nan 8.370 nan 0.000 0.478 94 S N 0.163 115.937 115.700 0.123 0.000 2.383 94 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 94 S C 1.982 176.589 174.600 0.013 0.000 1.030 94 S CA 0.469 58.707 58.200 0.063 0.000 1.002 94 S CB -1.049 62.168 63.200 0.029 0.000 0.829 94 S HN 0.231 nan 8.310 nan 0.000 0.467 95 F N 1.384 121.218 119.950 -0.194 0.000 2.323 95 F HA -0.053 4.475 4.527 0.001 0.000 0.301 95 F C 0.925 176.242 175.800 -0.804 0.000 1.060 95 F CA 1.180 58.854 58.000 -0.542 0.000 1.398 95 F CB -0.148 38.389 39.000 -0.771 0.000 1.075 95 F HN 0.212 nan 8.300 nan 0.000 0.540 96 F N -0.762 119.276 119.950 0.146 0.000 2.798 96 F HA 0.195 4.721 4.527 -0.001 0.000 0.328 96 F C 0.085 175.906 175.800 0.035 0.000 1.098 96 F CA -0.543 57.510 58.000 0.089 0.000 1.172 96 F CB -0.095 38.973 39.000 0.112 0.000 1.072 96 F HN -0.300 nan 8.300 nan 0.000 0.555 97 K N 1.054 121.533 120.400 0.132 0.000 2.464 97 K HA 0.531 4.851 4.320 -0.001 0.000 0.252 97 K C -3.054 173.551 176.600 0.008 0.000 1.000 97 K CA -1.785 54.545 56.287 0.072 0.000 0.951 97 K CB 0.959 33.503 32.500 0.074 0.000 1.183 97 K HN -0.186 nan 8.250 nan 0.000 0.445 98 P HA 0.112 nan 4.420 nan 0.000 0.267 98 P C -2.378 174.907 177.300 -0.026 0.000 1.200 98 P CA -0.871 62.206 63.100 -0.038 0.000 0.772 98 P CB -0.313 31.369 31.700 -0.030 0.000 0.855 99 P HA 0.075 nan 4.420 nan 0.000 0.264 99 P C -1.339 175.952 177.300 -0.016 0.000 1.183 99 P CA 0.351 63.436 63.100 -0.025 0.000 0.763 99 P CB 0.790 32.471 31.700 -0.032 0.000 0.807 100 E N 0.000 120.195 120.200 -0.009 0.000 2.725 100 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 100 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 100 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440