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 1ycy_1_D DATA FIRST_RESID 5 DATA SEQUENCE SLLEKVLKEW KGHKVAVSVG XXXXFTGTLE DFDEEVILLK DVVDVIGNRG DATA SEQUENCE KQXLIGLEDI NWIXLL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.586 174.600 -0.023 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 5 S CB 0.000 63.206 63.200 0.009 0.000 0.593 6 L N 2.275 123.474 121.223 -0.040 0.000 2.081 6 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 6 L C 2.264 179.061 176.870 -0.123 0.000 1.080 6 L CA 2.895 57.692 54.840 -0.072 0.000 0.754 6 L CB -1.201 40.818 42.059 -0.067 0.000 0.893 6 L HN 1.152 nan 8.230 nan 0.000 0.433 7 L N 0.478 121.637 121.223 -0.106 0.000 2.056 7 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 7 L C 2.779 179.548 176.870 -0.168 0.000 1.078 7 L CA 2.730 57.472 54.840 -0.162 0.000 0.749 7 L CB -1.168 40.832 42.059 -0.098 0.000 0.901 7 L HN 0.506 nan 8.230 nan 0.000 0.433 8 E N -0.077 120.114 120.200 -0.015 0.000 2.017 8 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 8 E C 2.241 178.868 176.600 0.045 0.000 0.997 8 E CA 1.933 58.414 56.400 0.136 0.000 0.804 8 E CB -1.136 28.656 29.700 0.154 0.000 0.757 8 E HN 0.460 nan 8.360 nan 0.000 0.448 9 K N -0.366 120.026 120.400 -0.013 0.000 2.071 9 K HA -0.174 4.146 4.320 -0.000 0.000 0.217 9 K C 2.462 178.991 176.600 -0.117 0.000 1.054 9 K CA 1.531 57.795 56.287 -0.038 0.000 0.937 9 K CB -1.307 31.163 32.500 -0.050 0.000 0.719 9 K HN 0.428 nan 8.250 nan 0.000 0.454 10 V N 0.707 120.457 119.914 -0.274 0.000 2.346 10 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 10 V C 2.286 177.993 176.094 -0.644 0.000 1.037 10 V CA 1.639 63.628 62.300 -0.518 0.000 1.029 10 V CB -0.524 30.839 31.823 -0.767 0.000 0.663 10 V HN 0.302 nan 8.190 nan 0.000 0.454 11 L N -0.132 120.694 121.223 -0.662 0.000 2.131 11 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 11 L C 2.815 179.506 176.870 -0.299 0.000 1.092 11 L CA 1.408 55.787 54.840 -0.767 0.000 0.759 11 L CB -0.668 40.396 42.059 -1.658 0.000 0.903 11 L HN 0.239 nan 8.230 nan 0.000 0.435 12 K N 0.040 120.446 120.400 0.010 0.000 2.009 12 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 12 K C 1.910 178.623 176.600 0.188 0.000 1.049 12 K CA 1.838 58.273 56.287 0.245 0.000 0.929 12 K CB -0.535 32.084 32.500 0.199 0.000 0.714 12 K HN 0.550 nan 8.250 nan 0.000 0.440 13 E N -1.232 119.047 120.200 0.132 0.000 2.106 13 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 13 E C 1.948 178.816 176.600 0.447 0.000 0.984 13 E CA 1.321 57.863 56.400 0.236 0.000 0.806 13 E CB -0.142 29.668 29.700 0.184 0.000 0.750 13 E HN 0.501 nan 8.360 nan 0.000 0.458 14 W N 1.809 123.166 121.300 0.095 0.000 2.678 14 W HA 0.114 4.774 4.660 -0.000 0.000 0.256 14 W C 0.634 177.324 176.519 0.284 0.000 1.280 14 W CA -0.270 57.176 57.345 0.167 0.000 1.345 14 W CB -0.210 29.260 29.460 0.015 0.000 1.118 14 W HN -0.147 nan 8.180 nan 0.000 0.629 15 K N 0.576 121.208 120.400 0.386 0.000 2.491 15 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 15 K C 1.220 177.882 176.600 0.104 0.000 1.026 15 K CA 1.426 57.860 56.287 0.245 0.000 1.070 15 K CB 0.069 32.712 32.500 0.240 0.000 0.887 15 K HN 0.258 nan 8.250 nan 0.000 0.481 16 G N 3.152 111.955 108.800 0.005 0.000 2.284 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 16 G C -0.418 174.326 174.900 -0.259 0.000 1.009 16 G CA -0.221 44.765 45.100 -0.189 0.000 0.625 16 G HN 0.753 nan 8.290 nan 0.000 0.501 17 H N 0.914 120.009 119.070 0.042 0.000 2.467 17 H HA 0.602 5.158 4.556 -0.000 0.000 0.331 17 H C 0.452 175.770 175.328 -0.018 0.000 1.120 17 H CA -0.177 55.863 56.048 -0.012 0.000 1.270 17 H CB 1.375 31.093 29.762 -0.074 0.000 1.466 17 H HN 0.305 nan 8.280 nan 0.000 0.504 18 K N 2.317 122.765 120.400 0.080 0.000 2.484 18 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 18 K C -0.583 176.025 176.600 0.013 0.000 1.013 18 K CA -0.156 56.156 56.287 0.041 0.000 1.029 18 K CB 0.174 32.689 32.500 0.024 0.000 0.902 18 K HN 0.473 nan 8.250 nan 0.000 0.481 19 V N 0.261 120.198 119.914 0.037 0.000 3.007 19 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 19 V C -1.009 175.139 176.094 0.091 0.000 1.120 19 V CA -0.869 61.452 62.300 0.035 0.000 0.980 19 V CB 1.649 33.526 31.823 0.090 0.000 1.033 19 V HN 0.872 nan 8.190 nan 0.000 0.429 20 A N 2.559 125.460 122.820 0.135 0.000 2.320 20 A HA 0.982 5.302 4.320 -0.000 0.000 0.334 20 A C -0.603 177.112 177.584 0.218 0.000 1.147 20 A CA -0.686 51.466 52.037 0.191 0.000 0.820 20 A CB 1.707 20.861 19.000 0.256 0.000 1.218 20 A HN 1.748 nan 8.150 nan 0.000 0.482 21 V N 0.302 120.258 119.914 0.069 0.000 2.841 21 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 21 V C -0.027 175.832 176.094 -0.393 0.000 1.090 21 V CA -0.612 61.628 62.300 -0.099 0.000 0.930 21 V CB 1.920 33.742 31.823 -0.003 0.000 1.014 21 V HN 0.863 nan 8.190 nan 0.000 0.425 22 S N 2.092 117.330 115.700 -0.771 0.000 2.498 22 S HA 0.760 5.230 4.470 -0.000 0.000 0.324 22 S C -0.423 173.927 174.600 -0.417 0.000 1.071 22 S CA -0.270 57.452 58.200 -0.797 0.000 1.113 22 S CB 0.845 63.113 63.200 -1.554 0.000 0.976 22 S HN 1.235 nan 8.310 nan 0.000 0.462 23 V N 3.577 123.360 119.914 -0.219 0.000 2.293 23 V HA 0.796 4.916 4.120 -0.000 0.000 0.275 23 V C 0.798 176.840 176.094 -0.086 0.000 1.021 23 V CA 0.210 62.444 62.300 -0.111 0.000 0.815 23 V CB 0.118 31.922 31.823 -0.031 0.000 1.025 23 V HN 1.327 nan 8.190 nan 0.000 0.448 30 T N 0.989 115.689 114.554 0.244 0.000 2.906 30 T HA 0.933 5.283 4.350 -0.000 0.000 0.295 30 T C -0.471 174.302 174.700 0.120 0.000 1.061 30 T CA 0.032 62.221 62.100 0.150 0.000 1.000 30 T CB 1.884 70.815 68.868 0.105 0.000 1.103 30 T HN 1.287 nan 8.240 nan 0.000 0.486 31 G N 1.107 109.959 108.800 0.087 0.000 2.349 31 G HA2 0.438 4.398 3.960 -0.000 0.000 0.294 31 G HA3 0.438 4.398 3.960 -0.000 0.000 0.294 31 G C -0.995 173.940 174.900 0.058 0.000 1.380 31 G CA -0.657 44.481 45.100 0.062 0.000 0.811 31 G HN 0.753 nan 8.290 nan 0.000 0.519 32 T N 0.732 115.313 114.554 0.046 0.000 2.901 32 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 32 T C 0.270 175.009 174.700 0.064 0.000 1.012 32 T CA 0.055 62.184 62.100 0.048 0.000 1.135 32 T CB 1.199 70.084 68.868 0.027 0.000 0.936 32 T HN 0.654 nan 8.240 nan 0.000 0.539 33 L N 3.703 124.981 121.223 0.092 0.000 2.363 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 33 L C 1.287 178.226 176.870 0.115 0.000 1.106 33 L CA 0.201 55.112 54.840 0.120 0.000 0.859 33 L CB 0.031 42.192 42.059 0.169 0.000 1.223 33 L HN 0.774 nan 8.230 nan 0.000 0.446 34 E N 2.331 122.588 120.200 0.095 0.000 2.076 34 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 34 E C -0.101 176.565 176.600 0.110 0.000 0.979 34 E CA 0.768 57.215 56.400 0.079 0.000 0.807 34 E CB 0.429 30.159 29.700 0.050 0.000 0.761 34 E HN 0.797 nan 8.360 nan 0.000 0.454 35 D N -2.346 118.142 120.400 0.146 0.000 2.710 35 D HA 0.234 4.874 4.640 -0.000 0.000 0.276 35 D C -1.703 174.759 176.300 0.271 0.000 1.267 35 D CA -0.439 53.671 54.000 0.183 0.000 0.772 35 D CB 1.135 41.969 40.800 0.058 0.000 1.299 35 D HN 0.055 nan 8.370 nan 0.000 0.421 36 F N -0.223 119.741 119.950 0.023 0.000 2.693 36 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 36 F C -1.637 174.167 175.800 0.007 0.000 1.129 36 F CA -0.796 57.214 58.000 0.017 0.000 0.948 36 F CB 1.639 40.653 39.000 0.023 0.000 1.315 36 F HN 0.198 nan 8.300 nan 0.000 0.447 37 D N 0.698 121.068 120.400 -0.051 0.000 2.812 37 D HA 0.310 4.950 4.640 -0.000 0.000 0.318 37 D C 0.536 176.895 176.300 0.098 0.000 1.234 37 D CA 0.128 54.044 54.000 -0.139 0.000 0.989 37 D CB 0.958 41.667 40.800 -0.150 0.000 1.442 37 D HN 0.821 nan 8.370 nan 0.000 0.537 38 E N -1.109 119.120 120.200 0.047 0.000 2.331 38 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 38 E C 1.652 178.287 176.600 0.059 0.000 1.008 38 E CA 2.600 59.041 56.400 0.069 0.000 0.843 38 E CB -1.100 28.619 29.700 0.032 0.000 0.761 38 E HN 0.668 nan 8.360 nan 0.000 0.507 39 E N -0.885 119.343 120.200 0.047 0.000 2.364 39 E HA 0.456 4.806 4.350 -0.000 0.000 0.203 39 E C 1.118 177.745 176.600 0.046 0.000 0.888 39 E CA 0.760 57.181 56.400 0.036 0.000 0.989 39 E CB 0.329 30.039 29.700 0.018 0.000 0.985 39 E HN 0.920 nan 8.360 nan 0.000 0.499 40 V N -1.646 118.306 119.914 0.063 0.000 3.130 40 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 40 V C -0.130 176.038 176.094 0.124 0.000 1.158 40 V CA -0.902 61.439 62.300 0.069 0.000 1.029 40 V CB 1.756 33.604 31.823 0.040 0.000 1.057 40 V HN 0.733 nan 8.190 nan 0.000 0.436 41 I N 0.529 121.165 120.570 0.109 0.000 2.785 41 I HA 0.890 5.060 4.170 -0.000 0.000 0.302 41 I C -1.588 174.582 176.117 0.089 0.000 1.069 41 I CA -1.106 60.281 61.300 0.144 0.000 1.045 41 I CB 2.200 40.282 38.000 0.137 0.000 1.236 41 I HN 0.740 nan 8.210 nan 0.000 0.429 42 L N 5.231 126.513 121.223 0.098 0.000 2.365 42 L HA 0.714 5.054 4.340 -0.000 0.000 0.273 42 L C -1.822 175.083 176.870 0.059 0.000 1.000 42 L CA -0.370 54.504 54.840 0.057 0.000 0.819 42 L CB 1.762 43.850 42.059 0.047 0.000 1.284 42 L HN 0.651 nan 8.230 nan 0.000 0.418 43 L N 4.650 125.891 121.223 0.030 0.000 2.346 43 L HA 0.872 5.212 4.340 -0.000 0.000 0.274 43 L C 0.260 177.138 176.870 0.014 0.000 1.007 43 L CA 0.038 54.896 54.840 0.030 0.000 0.818 43 L CB 1.540 43.611 42.059 0.020 0.000 1.284 43 L HN 0.766 nan 8.230 nan 0.000 0.424 44 K N 0.133 120.546 120.400 0.021 0.000 2.139 44 K HA 0.522 4.842 4.320 -0.000 0.000 0.243 44 K C 0.044 176.651 176.600 0.011 0.000 0.983 44 K CA -0.318 55.975 56.287 0.011 0.000 0.890 44 K CB 0.199 32.707 32.500 0.014 0.000 1.090 44 K HN 0.748 nan 8.250 nan 0.000 0.445 45 D N 0.111 120.515 120.400 0.006 0.000 2.697 45 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 45 D C -0.535 175.777 176.300 0.021 0.000 1.167 45 D CA 0.779 54.786 54.000 0.012 0.000 0.656 45 D CB -1.238 39.571 40.800 0.015 0.000 1.025 45 D HN 0.336 nan 8.370 nan 0.000 0.419 46 V N 0.429 120.350 119.914 0.011 0.000 2.488 46 V HA 0.498 4.618 4.120 -0.000 0.000 0.277 46 V C 1.106 177.239 176.094 0.065 0.000 1.046 46 V CA -0.078 62.238 62.300 0.026 0.000 0.986 46 V CB 1.327 33.124 31.823 -0.044 0.000 0.989 46 V HN 0.277 nan 8.190 nan 0.000 0.475 47 V N 2.812 122.794 119.914 0.114 0.000 2.864 47 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 47 V C -0.166 176.045 176.094 0.194 0.000 1.073 47 V CA -0.140 62.235 62.300 0.126 0.000 0.956 47 V CB 1.977 33.847 31.823 0.077 0.000 1.023 47 V HN 0.856 nan 8.190 nan 0.000 0.435 48 D N 0.607 121.099 120.400 0.154 0.000 2.506 48 D HA 0.768 5.408 4.640 -0.000 0.000 0.254 48 D C 1.102 177.420 176.300 0.031 0.000 1.089 48 D CA 0.280 54.323 54.000 0.071 0.000 1.050 48 D CB 1.727 42.552 40.800 0.042 0.000 1.221 48 D HN 1.867 nan 8.370 nan 0.000 0.589 49 V N -0.832 119.078 119.914 -0.007 0.000 2.867 49 V HA 0.047 4.167 4.120 -0.000 0.000 0.260 49 V C 2.111 178.208 176.094 0.005 0.000 1.099 49 V CA 2.115 64.414 62.300 -0.003 0.000 1.122 49 V CB -0.828 30.985 31.823 -0.016 0.000 0.708 49 V HN 0.611 nan 8.190 nan 0.000 0.490 50 I N -0.353 120.223 120.570 0.010 0.000 3.035 50 I HA 0.520 4.690 4.170 -0.000 0.000 0.271 50 I C 1.192 177.323 176.117 0.023 0.000 1.190 50 I CA 1.078 62.386 61.300 0.013 0.000 1.472 50 I CB 0.333 38.340 38.000 0.012 0.000 1.116 50 I HN 0.477 nan 8.210 nan 0.000 0.443 51 G N -0.910 107.911 108.800 0.035 0.000 2.325 51 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 51 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 51 G C -1.131 173.801 174.900 0.054 0.000 1.274 51 G CA -0.301 44.821 45.100 0.038 0.000 0.857 51 G HN 0.177 nan 8.290 nan 0.000 0.499 52 N N -0.489 118.238 118.700 0.045 0.000 2.453 52 N HA 0.517 5.257 4.740 -0.000 0.000 0.253 52 N C 0.952 176.497 175.510 0.058 0.000 1.252 52 N CA 0.477 53.555 53.050 0.048 0.000 0.917 52 N CB 0.431 38.935 38.487 0.029 0.000 1.117 52 N HN 0.591 nan 8.380 nan 0.000 0.442 53 R N -0.603 119.931 120.500 0.057 0.000 2.383 53 R HA 0.385 4.725 4.340 -0.000 0.000 0.205 53 R C 0.602 176.895 176.300 -0.012 0.000 0.875 53 R CA 0.624 56.752 56.100 0.047 0.000 1.039 53 R CB 0.487 30.849 30.300 0.102 0.000 1.267 53 R HN 0.969 nan 8.270 nan 0.000 0.635 54 G N -0.456 108.328 108.800 -0.026 0.000 2.498 54 G HA2 0.144 4.104 3.960 -0.000 0.000 0.301 54 G HA3 0.144 4.104 3.960 -0.000 0.000 0.301 54 G C 0.081 174.960 174.900 -0.035 0.000 1.577 54 G CA -0.538 44.537 45.100 -0.042 0.000 0.868 54 G HN -0.168 nan 8.290 nan 0.000 0.599 55 K N 0.071 120.456 120.400 -0.025 0.000 2.059 55 K HA -0.035 4.285 4.320 -0.000 0.000 0.212 55 K C 1.317 177.904 176.600 -0.022 0.000 1.050 55 K CA 2.095 58.372 56.287 -0.017 0.000 0.927 55 K CB -0.425 32.067 32.500 -0.014 0.000 0.714 55 K HN 0.744 nan 8.250 nan 0.000 0.447 59 I N 0.927 121.494 120.570 -0.006 0.000 2.680 59 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 59 I C 0.155 176.279 176.117 0.012 0.000 1.244 59 I CA -0.553 60.744 61.300 -0.004 0.000 1.042 59 I CB 2.132 40.131 38.000 -0.002 0.000 1.277 59 I HN 0.584 nan 8.210 nan 0.000 0.423 60 G N 4.453 113.258 108.800 0.008 0.000 2.395 60 G HA2 0.508 4.468 3.960 -0.000 0.000 0.283 60 G HA3 0.508 4.468 3.960 -0.000 0.000 0.283 60 G C 0.685 175.594 174.900 0.015 0.000 1.178 60 G CA -0.550 44.559 45.100 0.015 0.000 0.837 60 G HN 0.697 nan 8.290 nan 0.000 0.518 61 L N 1.596 122.834 121.223 0.025 0.000 2.191 61 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 61 L C 3.314 180.191 176.870 0.012 0.000 1.103 61 L CA 1.588 56.441 54.840 0.022 0.000 0.769 61 L CB -0.728 41.352 42.059 0.034 0.000 0.908 61 L HN 0.801 nan 8.230 nan 0.000 0.438 62 E N 0.906 121.112 120.200 0.011 0.000 2.048 62 E HA -0.352 3.998 4.350 -0.000 0.000 0.202 62 E C 1.746 178.346 176.600 -0.001 0.000 1.021 62 E CA 2.150 58.553 56.400 0.006 0.000 0.825 62 E CB -1.582 28.122 29.700 0.005 0.000 0.756 62 E HN 0.695 nan 8.360 nan 0.000 0.454 63 D N -0.732 119.665 120.400 -0.005 0.000 2.324 63 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 63 D C 0.364 176.644 176.300 -0.034 0.000 1.095 63 D CA 0.495 54.486 54.000 -0.015 0.000 0.871 63 D CB -0.417 40.376 40.800 -0.012 0.000 0.906 63 D HN 0.407 nan 8.370 nan 0.000 0.522 64 I N 1.471 122.022 120.570 -0.032 0.000 2.312 64 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 64 I C 0.826 176.908 176.117 -0.058 0.000 1.008 64 I CA -0.884 60.381 61.300 -0.059 0.000 1.226 64 I CB -0.070 37.911 38.000 -0.030 0.000 1.371 64 I HN 0.359 nan 8.210 nan 0.000 0.468 65 N N 4.998 123.618 118.700 -0.133 0.000 2.124 65 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 65 N C 0.259 175.801 175.510 0.054 0.000 1.045 65 N CA 1.036 54.035 53.050 -0.086 0.000 0.846 65 N CB 0.172 38.543 38.487 -0.192 0.000 1.020 65 N HN 0.808 nan 8.380 nan 0.000 0.432 66 W N 0.024 121.348 121.300 0.041 0.000 3.083 66 W HA 0.666 5.326 4.660 0.000 0.000 0.333 66 W C -1.699 174.867 176.519 0.079 0.000 1.217 66 W CA -0.833 56.543 57.345 0.053 0.000 1.170 66 W CB 0.579 30.070 29.460 0.051 0.000 1.437 66 W HN -0.236 nan 8.180 nan 0.000 0.557 70 L N 0.000 121.061 121.223 -0.270 0.000 2.949 70 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 70 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 70 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502