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 2ja6_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.006 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 26 T N 0.099 114.650 114.554 -0.005 0.000 0.541 26 T HA -0.006 4.344 4.350 -0.000 0.000 0.774 26 T C 0.104 174.797 174.700 -0.012 0.000 0.992 26 T CA 1.388 63.483 62.100 -0.009 0.000 4.077 26 T CB -0.703 68.157 68.868 -0.014 0.000 2.303 26 T HN 2.182 nan 8.240 nan 0.000 0.398 27 L N -1.979 119.234 121.223 -0.017 0.000 2.713 27 L HA 0.832 5.172 4.340 -0.000 0.000 0.259 27 L C -0.035 176.806 176.870 -0.048 0.000 0.968 27 L CA -1.125 53.701 54.840 -0.024 0.000 1.094 27 L CB 1.051 43.111 42.059 0.001 0.000 1.607 27 L HN 0.578 nan 8.230 nan 0.000 0.356 28 K N -1.511 118.862 120.400 -0.044 0.000 2.979 28 K HA 0.345 4.665 4.320 -0.000 0.000 0.274 28 K C -0.441 176.246 176.600 0.145 0.000 2.540 28 K CA 0.053 56.281 56.287 -0.099 0.000 1.434 28 K CB 0.192 32.437 32.500 -0.425 0.000 2.788 28 K HN 0.588 nan 8.250 nan 0.000 0.378 29 Y N 0.791 121.096 120.300 0.009 0.000 2.593 29 Y HA 0.632 5.182 4.550 -0.000 0.000 0.330 29 Y C 0.585 176.492 175.900 0.010 0.000 1.223 29 Y CA -1.305 56.801 58.100 0.010 0.000 1.350 29 Y CB 1.446 39.912 38.460 0.011 0.000 1.499 29 Y HN -0.007 nan 8.280 nan 0.000 0.554 30 I N 0.215 120.899 120.570 0.189 0.000 2.918 30 I HA 0.153 4.323 4.170 -0.000 0.000 0.301 30 I C -1.246 174.913 176.117 0.070 0.000 1.312 30 I CA -0.779 60.581 61.300 0.100 0.000 1.007 30 I CB 2.264 40.303 38.000 0.065 0.000 1.281 30 I HN 0.561 nan 8.210 nan 0.000 0.440 31 C N 3.134 122.469 119.300 0.059 0.000 2.593 31 C HA 0.498 4.958 4.460 -0.000 0.000 0.409 31 C C 1.766 176.769 174.990 0.023 0.000 1.304 31 C CA 0.148 59.198 59.018 0.053 0.000 2.007 31 C CB 0.523 28.298 27.740 0.058 0.000 2.614 31 C HN 0.951 nan 8.230 nan 0.000 0.585 32 A N 3.422 126.245 122.820 0.005 0.000 2.121 32 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 32 A C 1.749 179.301 177.584 -0.053 0.000 1.154 32 A CA 1.769 53.788 52.037 -0.030 0.000 0.679 32 A CB -0.150 18.821 19.000 -0.049 0.000 0.795 32 A HN 0.978 nan 8.150 nan 0.000 0.458 33 E N -1.653 118.513 120.200 -0.057 0.000 2.905 33 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 33 E C 0.951 177.543 176.600 -0.014 0.000 1.016 33 E CA 0.411 56.773 56.400 -0.064 0.000 1.307 33 E CB 0.085 29.696 29.700 -0.147 0.000 1.255 33 E HN 0.599 nan 8.360 nan 0.000 0.527 34 c N 2.963 121.574 118.600 0.018 0.000 3.093 34 c HA 0.325 4.895 4.570 -0.000 0.000 0.515 34 c C 0.948 175.057 174.090 0.031 0.000 1.253 34 c CA -1.320 55.029 56.329 0.034 0.000 1.476 34 c CB -2.397 40.151 42.510 0.062 0.000 1.873 34 c HN 0.203 nan 8.230 nan 0.000 0.632 35 S N 1.303 117.015 115.700 0.020 0.000 3.211 35 S HA 0.151 4.621 4.470 -0.000 0.000 0.375 35 S C 0.305 174.920 174.600 0.025 0.000 0.945 35 S CA 0.638 58.851 58.200 0.022 0.000 1.951 35 S CB -1.111 62.096 63.200 0.012 0.000 1.183 35 S HN 1.203 nan 8.310 nan 0.000 0.649 36 S N 1.941 117.661 115.700 0.033 0.000 2.756 36 S HA 0.430 4.900 4.470 -0.000 0.000 0.303 36 S C -0.514 174.108 174.600 0.036 0.000 1.135 36 S CA -1.289 56.929 58.200 0.030 0.000 1.066 36 S CB 0.723 63.940 63.200 0.028 0.000 1.008 36 S HN 0.620 nan 8.310 nan 0.000 0.482 37 K N 1.966 122.384 120.400 0.031 0.000 2.510 37 K HA -0.082 4.238 4.320 -0.000 0.000 0.272 37 K C 0.182 176.798 176.600 0.028 0.000 1.025 37 K CA 0.070 56.376 56.287 0.031 0.000 1.134 37 K CB 0.119 32.629 32.500 0.016 0.000 0.827 37 K HN 0.574 nan 8.250 nan 0.000 0.485 38 L N 2.111 123.356 121.223 0.037 0.000 3.211 38 L HA 0.289 4.629 4.340 -0.000 0.000 0.175 38 L C -0.184 176.667 176.870 -0.032 0.000 1.378 38 L CA 1.152 56.007 54.840 0.024 0.000 0.987 38 L CB 0.135 42.237 42.059 0.071 0.000 1.457 38 L HN 0.893 nan 8.230 nan 0.000 0.628 39 S N -1.657 113.987 115.700 -0.093 0.000 3.054 39 S HA 0.071 4.541 4.470 -0.000 0.000 0.850 39 S C -0.829 173.659 174.600 -0.187 0.000 0.982 39 S CA 0.245 58.294 58.200 -0.251 0.000 1.324 39 S CB -1.110 61.989 63.200 -0.168 0.000 0.940 39 S HN 0.687 nan 8.310 nan 0.000 0.242 40 L N 1.405 122.475 121.223 -0.255 0.000 2.733 40 L HA 0.743 5.083 4.340 -0.000 0.000 0.296 40 L C -0.175 176.632 176.870 -0.104 0.000 0.801 40 L CA -0.226 54.545 54.840 -0.115 0.000 1.111 40 L CB 0.954 43.001 42.059 -0.020 0.000 1.668 40 L HN 1.414 nan 8.230 nan 0.000 0.339 41 S N -1.319 114.365 115.700 -0.027 0.000 2.761 41 S HA 0.518 4.988 4.470 -0.000 0.000 0.290 41 S C -1.303 173.314 174.600 0.027 0.000 1.222 41 S CA -1.100 57.098 58.200 -0.004 0.000 0.954 41 S CB 1.324 64.513 63.200 -0.017 0.000 1.281 41 S HN 0.502 nan 8.310 nan 0.000 0.527 42 R N 0.895 121.409 120.500 0.023 0.000 2.698 42 R HA 0.453 4.793 4.340 -0.000 0.000 0.266 42 R C 0.534 176.846 176.300 0.021 0.000 1.026 42 R CA 0.947 57.062 56.100 0.025 0.000 1.102 42 R CB -0.488 29.823 30.300 0.018 0.000 0.978 42 R HN 0.828 nan 8.270 nan 0.000 0.436 43 T N -0.379 114.188 114.554 0.022 0.000 8.916 43 T HA -0.187 4.163 4.350 -0.000 0.000 0.358 43 T C 0.306 175.017 174.700 0.019 0.000 1.831 43 T CA 1.815 63.926 62.100 0.018 0.000 2.710 43 T CB -0.891 67.985 68.868 0.012 0.000 2.731 43 T HN 0.743 nan 8.240 nan 0.000 1.221 44 D N 1.996 122.410 120.400 0.023 0.000 2.490 44 D HA 0.438 5.078 4.640 -0.000 0.000 0.255 44 D C 1.301 177.619 176.300 0.030 0.000 1.248 44 D CA 0.976 54.989 54.000 0.023 0.000 0.887 44 D CB -0.630 40.183 40.800 0.021 0.000 0.978 44 D HN 0.956 nan 8.370 nan 0.000 0.491 45 A N -0.705 122.131 122.820 0.028 0.000 6.204 45 A HA -0.276 4.044 4.320 -0.000 0.000 0.272 45 A C 0.365 177.974 177.584 0.041 0.000 2.040 45 A CA 0.692 52.746 52.037 0.027 0.000 0.717 45 A CB -0.525 18.487 19.000 0.019 0.000 1.126 45 A HN 0.290 nan 8.150 nan 0.000 0.378 46 V N 0.632 120.568 119.914 0.037 0.000 2.637 46 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 46 V C 0.465 176.585 176.094 0.043 0.000 1.118 46 V CA 0.304 62.634 62.300 0.049 0.000 1.230 46 V CB -0.139 31.706 31.823 0.035 0.000 1.360 46 V HN 0.809 nan 8.190 nan 0.000 0.620 47 R N -0.112 120.413 120.500 0.041 0.000 3.112 47 R HA 0.823 5.163 4.340 -0.000 0.000 0.227 47 R C -0.750 175.577 176.300 0.045 0.000 1.519 47 R CA -0.469 55.650 56.100 0.032 0.000 1.051 47 R CB 1.724 32.031 30.300 0.011 0.000 1.652 47 R HN 0.443 nan 8.270 nan 0.000 0.517 48 C N 0.053 119.374 119.300 0.034 0.000 3.044 48 C HA 0.443 4.903 4.460 -0.000 0.000 0.315 48 C C -1.090 173.916 174.990 0.026 0.000 1.320 48 C CA -0.891 58.152 59.018 0.042 0.000 1.582 48 C CB 1.649 29.425 27.740 0.060 0.000 2.039 48 C HN 0.546 nan 8.230 nan 0.000 0.466 49 K N 3.085 123.501 120.400 0.027 0.000 2.166 49 K HA 0.244 4.563 4.320 -0.000 0.000 0.273 49 K C 0.271 176.881 176.600 0.016 0.000 1.095 49 K CA 1.169 57.467 56.287 0.018 0.000 0.985 49 K CB -0.117 32.393 32.500 0.017 0.000 1.172 49 K HN 0.911 nan 8.250 nan 0.000 0.401 50 D N -0.025 120.379 120.400 0.007 0.000 3.825 50 D HA -0.221 4.419 4.640 -0.000 0.000 0.207 50 D C -0.659 175.634 176.300 -0.012 0.000 0.898 50 D CA 1.624 55.625 54.000 0.001 0.000 2.224 50 D CB -1.189 39.617 40.800 0.011 0.000 1.182 50 D HN 0.605 nan 8.370 nan 0.000 0.500 51 c N 2.563 121.170 118.600 0.012 0.000 2.616 51 c HA 0.663 5.233 4.570 -0.000 0.000 0.402 51 c C 2.187 176.237 174.090 -0.067 0.000 1.436 51 c CA -0.105 56.229 56.329 0.009 0.000 1.521 51 c CB -0.511 42.090 42.510 0.152 0.000 2.413 51 c HN 0.528 nan 8.230 nan 0.000 0.617 52 G N 2.735 111.388 108.800 -0.245 0.000 2.736 52 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 52 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 52 G C 0.544 175.352 174.900 -0.153 0.000 1.327 52 G CA 0.559 45.525 45.100 -0.223 0.000 0.818 52 G HN 1.008 nan 8.290 nan 0.000 0.611 53 H N 0.618 119.692 119.070 0.005 0.000 1.931 53 H HA -0.121 4.435 4.556 0.000 0.000 0.301 53 H C 0.727 176.057 175.328 0.003 0.000 0.787 53 H CA 0.932 56.982 56.048 0.003 0.000 1.003 53 H CB -0.699 29.065 29.762 0.003 0.000 1.514 53 H HN 0.475 nan 8.280 nan 0.000 0.265 54 R N 2.936 123.482 120.500 0.076 0.000 3.441 54 R HA 0.040 4.380 4.340 -0.000 0.000 0.225 54 R C 1.942 178.263 176.300 0.036 0.000 1.756 54 R CA 0.216 56.343 56.100 0.045 0.000 1.504 54 R CB -0.144 30.169 30.300 0.023 0.000 1.183 54 R HN 0.569 nan 8.270 nan 0.000 0.567 55 I N -1.461 119.140 120.570 0.051 0.000 2.330 55 I HA 0.011 4.181 4.170 -0.000 0.000 0.229 55 I C 0.595 176.699 176.117 -0.022 0.000 1.063 55 I CA 0.117 61.424 61.300 0.013 0.000 1.367 55 I CB -0.543 37.465 38.000 0.014 0.000 1.158 55 I HN 0.043 nan 8.210 nan 0.000 0.411 56 L N 1.299 122.515 121.223 -0.012 0.000 2.619 56 L HA -0.153 4.187 4.340 -0.000 0.000 0.533 56 L C -0.173 176.632 176.870 -0.108 0.000 1.002 56 L CA -0.179 54.635 54.840 -0.043 0.000 1.266 56 L CB -0.940 41.079 42.059 -0.066 0.000 1.549 56 L HN 0.408 nan 8.230 nan 0.000 0.778 57 L N 2.791 123.972 121.223 -0.069 0.000 3.011 57 L HA 0.441 4.781 4.340 -0.000 0.000 0.185 57 L C 1.238 178.046 176.870 -0.103 0.000 1.457 57 L CA -0.377 54.418 54.840 -0.075 0.000 1.482 57 L CB 0.324 42.371 42.059 -0.021 0.000 2.432 57 L HN 0.687 nan 8.230 nan 0.000 0.546 58 K N -0.709 119.681 120.400 -0.018 0.000 2.585 58 K HA 0.306 4.626 4.320 -0.000 0.000 0.210 58 K C -0.494 176.179 176.600 0.121 0.000 1.294 58 K CA 0.381 56.710 56.287 0.069 0.000 1.025 58 K CB 1.094 33.605 32.500 0.018 0.000 1.076 58 K HN 0.646 nan 8.250 nan 0.000 0.613 59 A N 1.887 124.753 122.820 0.076 0.000 2.431 59 A HA -0.241 4.079 4.320 -0.000 0.000 0.683 59 A C -0.003 177.616 177.584 0.058 0.000 0.207 59 A CA 0.812 52.888 52.037 0.064 0.000 0.202 59 A CB -0.630 18.413 19.000 0.073 0.000 3.949 59 A HN 0.618 nan 8.150 nan 0.000 0.546 60 R N 0.462 120.988 120.500 0.044 0.000 2.950 60 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 60 R C 0.382 176.708 176.300 0.044 0.000 0.984 60 R CA 1.397 57.523 56.100 0.042 0.000 1.163 60 R CB 0.048 30.369 30.300 0.035 0.000 1.094 60 R HN 0.889 nan 8.270 nan 0.000 0.482 61 T N 1.870 116.449 114.554 0.043 0.000 2.902 61 T HA 0.183 4.533 4.350 -0.000 0.000 0.283 61 T C 0.718 175.439 174.700 0.034 0.000 1.009 61 T CA -0.821 61.303 62.100 0.039 0.000 1.051 61 T CB 1.692 70.583 68.868 0.039 0.000 0.999 61 T HN 0.444 nan 8.240 nan 0.000 0.474 62 K N 1.009 121.426 120.400 0.027 0.000 2.097 62 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 62 K C 0.911 177.526 176.600 0.025 0.000 1.050 62 K CA 0.728 57.029 56.287 0.023 0.000 0.938 62 K CB -0.004 32.506 32.500 0.017 0.000 0.718 62 K HN 0.538 nan 8.250 nan 0.000 0.442 63 R N 2.244 122.760 120.500 0.027 0.000 2.446 63 R HA 0.041 4.381 4.340 -0.000 0.000 0.314 63 R C -0.518 175.806 176.300 0.039 0.000 1.003 63 R CA -0.116 56.001 56.100 0.028 0.000 1.018 63 R CB -0.362 29.953 30.300 0.025 0.000 0.945 63 R HN -0.013 nan 8.270 nan 0.000 0.419 64 L N 3.408 124.655 121.223 0.040 0.000 2.525 64 L HA 0.024 4.364 4.340 -0.000 0.000 0.278 64 L C 0.487 177.406 176.870 0.080 0.000 1.218 64 L CA -0.320 54.553 54.840 0.055 0.000 0.878 64 L CB 0.152 42.239 42.059 0.046 0.000 1.127 64 L HN 0.506 nan 8.230 nan 0.000 0.492 65 V N 1.019 121.012 119.914 0.131 0.000 2.427 65 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 65 V C -0.190 176.082 176.094 0.296 0.000 1.034 65 V CA -0.835 61.587 62.300 0.204 0.000 0.893 65 V CB 1.354 33.380 31.823 0.339 0.000 0.982 65 V HN 0.869 nan 8.190 nan 0.000 0.452 66 Q N 2.344 122.276 119.800 0.219 0.000 2.266 66 Q HA 0.669 5.009 4.340 -0.000 0.000 0.261 66 Q C -1.944 174.236 176.000 0.301 0.000 0.985 66 Q CA -0.564 55.388 55.803 0.248 0.000 0.873 66 Q CB 1.787 30.584 28.738 0.098 0.000 1.306 66 Q HN 0.735 nan 8.270 nan 0.000 0.447 67 F N 0.693 120.644 119.950 0.002 0.000 2.611 67 F HA 0.344 4.871 4.527 -0.000 0.000 0.324 67 F C -0.512 175.289 175.800 0.001 0.000 1.061 67 F CA -1.020 56.980 58.000 0.001 0.000 0.954 67 F CB 1.741 40.742 39.000 0.001 0.000 1.301 67 F HN 0.513 nan 8.300 nan 0.000 0.482 68 E N 0.135 120.431 120.200 0.161 0.000 2.313 68 E HA 0.505 4.855 4.350 -0.000 0.000 0.276 68 E C 0.112 176.779 176.600 0.112 0.000 1.031 68 E CA -0.172 56.282 56.400 0.090 0.000 0.857 68 E CB 1.099 30.822 29.700 0.039 0.000 1.040 68 E HN 0.621 nan 8.360 nan 0.000 0.408 69 A N 3.273 126.137 122.820 0.073 0.000 2.178 69 A HA 0.061 4.381 4.320 -0.000 0.000 0.211 69 A C 0.637 178.248 177.584 0.044 0.000 1.157 69 A CA 0.411 52.483 52.037 0.058 0.000 0.780 69 A CB 0.019 19.043 19.000 0.040 0.000 0.828 69 A HN 0.393 nan 8.150 nan 0.000 0.476 70 R N 0.000 120.524 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.030 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535