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 3e7l_1_B DATA FIRST_RESID 20 DATA SEQUENCE SYLLKIKELK EAKKEFEKIF IEEKLREYDY DLKRTAEEIG IDLSNLYRKI DATA SEQUENCE KSLN 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.630 174.600 0.050 0.000 1.055 20 S CA 0.000 58.240 58.200 0.067 0.000 1.107 20 S CB 0.000 63.252 63.200 0.087 0.000 0.593 21 Y N 2.049 122.370 120.300 0.035 0.000 2.403 21 Y HA 0.216 4.795 4.550 0.047 0.000 0.291 21 Y C 1.668 177.590 175.900 0.037 0.000 1.143 21 Y CA 1.072 59.190 58.100 0.031 0.000 1.257 21 Y CB -0.652 37.825 38.460 0.028 0.000 0.984 21 Y HN 0.268 nan 8.280 nan 0.000 0.550 22 L N 0.590 121.396 121.223 -0.695 0.000 2.079 22 L HA -0.214 4.155 4.340 0.048 0.000 0.210 22 L C 2.263 179.025 176.870 -0.180 0.000 1.081 22 L CA 1.261 55.813 54.840 -0.481 0.000 0.752 22 L CB -0.553 41.267 42.059 -0.400 0.000 0.896 22 L HN 0.374 nan 8.230 nan 0.000 0.433 23 L N -0.562 120.590 121.223 -0.119 0.000 2.465 23 L HA -0.117 4.252 4.340 0.048 0.000 0.224 23 L C 1.990 178.844 176.870 -0.027 0.000 1.145 23 L CA 0.813 55.617 54.840 -0.061 0.000 0.834 23 L CB -0.405 41.629 42.059 -0.041 0.000 0.944 23 L HN 0.232 nan 8.230 nan 0.000 0.451 24 K N 0.308 120.703 120.400 -0.008 0.000 2.404 24 K HA 0.257 4.606 4.320 0.048 0.000 0.194 24 K C 0.511 177.126 176.600 0.025 0.000 1.023 24 K CA -0.028 56.272 56.287 0.022 0.000 1.094 24 K CB 0.456 32.989 32.500 0.055 0.000 0.841 24 K HN 0.253 nan 8.250 nan 0.000 0.523 25 I N 1.591 122.166 120.570 0.008 0.000 2.575 25 I HA -0.036 4.163 4.170 0.048 0.000 0.285 25 I C 1.681 177.801 176.117 0.006 0.000 1.085 25 I CA -0.009 61.300 61.300 0.016 0.000 1.403 25 I CB 0.962 38.966 38.000 0.008 0.000 1.409 25 I HN 0.013 nan 8.210 nan 0.000 0.557 26 K N 4.447 124.854 120.400 0.012 0.000 1.980 26 K HA -0.016 4.333 4.320 0.048 0.000 0.208 26 K C 0.259 176.859 176.600 0.000 0.000 1.043 26 K CA 1.027 57.317 56.287 0.006 0.000 0.938 26 K CB 0.134 32.640 32.500 0.010 0.000 0.724 26 K HN 0.575 nan 8.250 nan 0.000 0.438 27 E N 1.333 121.535 120.200 0.003 0.000 2.354 27 E HA -0.032 4.347 4.350 0.048 0.000 0.269 27 E C 0.695 177.292 176.600 -0.005 0.000 1.036 27 E CA -0.411 55.989 56.400 -0.000 0.000 0.876 27 E CB 1.167 30.870 29.700 0.005 0.000 1.009 27 E HN 0.116 nan 8.360 nan 0.000 0.416 28 L N 5.095 126.312 121.223 -0.011 0.000 2.083 28 L HA -0.212 4.157 4.340 0.048 0.000 0.209 28 L C 2.027 178.889 176.870 -0.012 0.000 1.083 28 L CA 1.932 56.760 54.840 -0.019 0.000 0.752 28 L CB -0.389 41.655 42.059 -0.024 0.000 0.899 28 L HN 0.552 nan 8.230 nan 0.000 0.433 29 K N -1.152 119.245 120.400 -0.004 0.000 2.167 29 K HA -0.188 4.161 4.320 0.048 0.000 0.203 29 K C 1.922 178.531 176.600 0.014 0.000 1.052 29 K CA 1.338 57.627 56.287 0.003 0.000 0.956 29 K CB -0.281 32.221 32.500 0.004 0.000 0.735 29 K HN 0.284 nan 8.250 nan 0.000 0.451 30 E N 1.519 121.728 120.200 0.015 0.000 2.047 30 E HA -0.049 4.330 4.350 0.048 0.000 0.191 30 E C 1.931 178.550 176.600 0.032 0.000 0.987 30 E CA 1.582 57.997 56.400 0.025 0.000 0.799 30 E CB -0.253 29.461 29.700 0.024 0.000 0.752 30 E HN 0.421 nan 8.360 nan 0.000 0.449 31 A N 0.551 123.382 122.820 0.017 0.000 2.015 31 A HA -0.160 4.189 4.320 0.048 0.000 0.219 31 A C 1.969 179.578 177.584 0.043 0.000 1.163 31 A CA 1.517 53.561 52.037 0.012 0.000 0.646 31 A CB -0.336 18.651 19.000 -0.022 0.000 0.806 31 A HN 0.160 nan 8.150 nan 0.000 0.448 32 K N -0.355 120.067 120.400 0.037 0.000 2.167 32 K HA -0.032 4.317 4.320 0.048 0.000 0.203 32 K C 1.950 178.627 176.600 0.128 0.000 1.052 32 K CA 1.148 57.475 56.287 0.067 0.000 0.956 32 K CB -0.056 32.455 32.500 0.018 0.000 0.735 32 K HN 0.409 nan 8.250 nan 0.000 0.451 33 K N 0.914 121.365 120.400 0.085 0.000 2.007 33 K HA -0.144 4.205 4.320 0.048 0.000 0.206 33 K C 2.593 179.247 176.600 0.089 0.000 1.047 33 K CA 1.596 57.929 56.287 0.077 0.000 0.937 33 K CB -0.168 32.362 32.500 0.051 0.000 0.718 33 K HN 0.193 nan 8.250 nan 0.000 0.438 34 E N 1.302 121.557 120.200 0.092 0.000 2.114 34 E HA -0.257 4.122 4.350 0.048 0.000 0.199 34 E C 1.626 178.291 176.600 0.109 0.000 1.008 34 E CA 1.876 58.337 56.400 0.101 0.000 0.810 34 E CB -1.134 28.628 29.700 0.104 0.000 0.739 34 E HN 0.426 nan 8.360 nan 0.000 0.456 35 F N 1.035 120.985 119.950 -0.001 0.000 2.102 35 F HA -0.044 4.511 4.527 0.047 0.000 0.298 35 F C 2.408 178.247 175.800 0.065 0.000 1.105 35 F CA 2.236 60.241 58.000 0.009 0.000 1.239 35 F CB -0.056 38.924 39.000 -0.034 0.000 0.991 35 F HN 0.307 nan 8.300 nan 0.000 0.474 36 E N 0.462 120.669 120.200 0.012 0.000 2.150 36 E HA -0.261 4.118 4.350 0.048 0.000 0.193 36 E C 2.277 178.844 176.600 -0.056 0.000 0.985 36 E CA 1.132 57.493 56.400 -0.064 0.000 0.814 36 E CB -0.201 29.545 29.700 0.077 0.000 0.752 36 E HN 0.514 nan 8.360 nan 0.000 0.466 37 K N 0.464 120.851 120.400 -0.023 0.000 2.025 37 K HA -0.133 4.216 4.320 0.048 0.000 0.207 37 K C 2.124 178.707 176.600 -0.028 0.000 1.049 37 K CA 1.084 57.369 56.287 -0.003 0.000 0.933 37 K CB -0.039 32.477 32.500 0.026 0.000 0.714 37 K HN 0.120 nan 8.250 nan 0.000 0.438 38 I N 1.109 121.644 120.570 -0.058 0.000 2.179 38 I HA -0.249 3.950 4.170 0.048 0.000 0.242 38 I C 2.284 178.322 176.117 -0.130 0.000 1.088 38 I CA 1.250 62.511 61.300 -0.066 0.000 1.357 38 I CB -0.806 37.176 38.000 -0.030 0.000 1.051 38 I HN 0.212 nan 8.210 nan 0.000 0.409 39 F N 1.590 121.277 119.950 -0.439 0.000 2.102 39 F HA -0.216 4.334 4.527 0.038 0.000 0.298 39 F C 2.471 178.151 175.800 -0.200 0.000 1.105 39 F CA 1.783 59.538 58.000 -0.409 0.000 1.239 39 F CB -0.163 38.433 39.000 -0.674 0.000 0.991 39 F HN -0.091 nan 8.300 nan 0.000 0.474 40 I N 0.490 121.089 120.570 0.048 0.000 2.353 40 I HA -0.227 3.972 4.170 0.048 0.000 0.248 40 I C 2.472 178.547 176.117 -0.069 0.000 1.119 40 I CA 1.562 62.876 61.300 0.024 0.000 1.417 40 I CB -0.639 37.412 38.000 0.085 0.000 1.078 40 I HN 0.342 nan 8.210 nan 0.000 0.421 41 E N 1.123 121.283 120.200 -0.066 0.000 2.107 41 E HA -0.278 4.101 4.350 0.048 0.000 0.191 41 E C 1.855 178.377 176.600 -0.130 0.000 0.982 41 E CA 1.196 57.559 56.400 -0.062 0.000 0.809 41 E CB -0.188 29.502 29.700 -0.016 0.000 0.756 41 E HN 0.304 nan 8.360 nan 0.000 0.459 42 E N 0.627 120.725 120.200 -0.170 0.000 2.347 42 E HA -0.081 4.298 4.350 0.048 0.000 0.196 42 E C 1.612 178.034 176.600 -0.296 0.000 1.008 42 E CA 0.783 57.057 56.400 -0.211 0.000 0.852 42 E CB 0.158 29.734 29.700 -0.207 0.000 0.783 42 E HN 0.083 nan 8.360 nan 0.000 0.505 43 K N -0.503 119.705 120.400 -0.320 0.000 2.098 43 K HA 0.124 4.473 4.320 0.048 0.000 0.203 43 K C 1.751 178.238 176.600 -0.189 0.000 1.051 43 K CA 0.560 56.675 56.287 -0.287 0.000 0.957 43 K CB -0.087 32.268 32.500 -0.242 0.000 0.738 43 K HN 0.111 nan 8.250 nan 0.000 0.447 44 L N 0.432 121.515 121.223 -0.234 0.000 2.012 44 L HA -0.188 4.181 4.340 0.048 0.000 0.210 44 L C 2.556 178.990 176.870 -0.727 0.000 1.073 44 L CA 1.716 56.325 54.840 -0.385 0.000 0.748 44 L CB -0.466 41.354 42.059 -0.399 0.000 0.891 44 L HN 0.208 nan 8.230 nan 0.000 0.431 45 R N 1.301 121.378 120.500 -0.704 0.000 2.120 45 R HA -0.188 4.181 4.340 0.048 0.000 0.234 45 R C 1.690 177.793 176.300 -0.329 0.000 1.123 45 R CA 1.768 57.535 56.100 -0.555 0.000 0.975 45 R CB -0.149 30.002 30.300 -0.248 0.000 0.866 45 R HN 0.614 nan 8.270 nan 0.000 0.446 46 E N -1.469 118.518 120.200 -0.356 0.000 2.419 46 E HA -0.058 4.321 4.350 0.048 0.000 0.190 46 E C -0.192 176.095 176.600 -0.522 0.000 1.040 46 E CA -0.052 56.106 56.400 -0.403 0.000 0.900 46 E CB 0.239 29.652 29.700 -0.477 0.000 1.054 46 E HN 0.544 nan 8.360 nan 0.000 0.462 47 Y N 0.765 120.960 120.300 -0.176 0.000 2.768 47 Y HA 0.140 4.724 4.550 0.057 0.000 0.249 47 Y C -0.820 175.025 175.900 -0.092 0.000 1.146 47 Y CA -0.898 57.130 58.100 -0.119 0.000 1.171 47 Y CB 0.756 39.145 38.460 -0.117 0.000 1.249 47 Y HN 0.010 nan 8.280 nan 0.000 0.567 48 D N -0.650 119.767 120.400 0.028 0.000 2.705 48 D HA -0.274 4.395 4.640 0.048 0.000 0.240 48 D C -0.574 175.824 176.300 0.163 0.000 1.137 48 D CA 0.781 54.841 54.000 0.099 0.000 0.677 48 D CB -2.056 38.806 40.800 0.103 0.000 1.049 48 D HN 0.462 nan 8.370 nan 0.000 0.427 49 Y N -1.776 118.557 120.300 0.054 0.000 2.935 49 Y HA -0.284 4.293 4.550 0.046 0.000 0.218 49 Y C 0.788 176.714 175.900 0.043 0.000 1.121 49 Y CA 1.055 59.181 58.100 0.043 0.000 1.022 49 Y CB -0.844 37.632 38.460 0.026 0.000 1.179 49 Y HN 0.289 nan 8.280 nan 0.000 0.541 50 D N -0.340 120.133 120.400 0.122 0.000 2.303 50 D HA 0.362 5.031 4.640 0.048 0.000 0.236 50 D C 0.473 176.804 176.300 0.051 0.000 1.068 50 D CA -0.518 53.532 54.000 0.083 0.000 0.830 50 D CB 1.136 41.969 40.800 0.054 0.000 1.109 50 D HN 0.042 nan 8.370 nan 0.000 0.496 51 L N 3.689 124.950 121.223 0.063 0.000 2.005 51 L HA -0.054 4.315 4.340 0.048 0.000 0.207 51 L C 2.327 179.209 176.870 0.020 0.000 1.072 51 L CA 1.098 55.973 54.840 0.058 0.000 0.744 51 L CB -0.366 41.750 42.059 0.095 0.000 0.895 51 L HN 0.390 nan 8.230 nan 0.000 0.433 52 K N -0.204 120.202 120.400 0.010 0.000 2.020 52 K HA -0.227 4.122 4.320 0.048 0.000 0.212 52 K C 2.259 178.832 176.600 -0.045 0.000 1.050 52 K CA 1.582 57.862 56.287 -0.012 0.000 0.929 52 K CB -0.443 32.051 32.500 -0.011 0.000 0.714 52 K HN 0.237 nan 8.250 nan 0.000 0.443 53 R N 0.321 120.785 120.500 -0.060 0.000 2.082 53 R HA -0.123 4.246 4.340 0.048 0.000 0.234 53 R C 2.222 178.382 176.300 -0.233 0.000 1.136 53 R CA 2.212 58.233 56.100 -0.132 0.000 0.935 53 R CB -0.549 29.684 30.300 -0.112 0.000 0.842 53 R HN 0.096 nan 8.270 nan 0.000 0.430 54 T N 0.771 115.210 114.554 -0.190 0.000 2.665 54 T HA -0.191 4.188 4.350 0.048 0.000 0.268 54 T C 1.814 176.438 174.700 -0.126 0.000 1.035 54 T CA 1.661 63.640 62.100 -0.203 0.000 1.151 54 T CB -0.457 68.387 68.868 -0.040 0.000 0.862 54 T HN 0.536 nan 8.240 nan 0.000 0.438 55 A N 1.264 124.051 122.820 -0.055 0.000 1.883 55 A HA -0.102 4.247 4.320 0.048 0.000 0.217 55 A C 2.459 180.022 177.584 -0.036 0.000 1.186 55 A CA 2.448 54.476 52.037 -0.016 0.000 0.624 55 A CB -1.242 17.762 19.000 0.007 0.000 0.822 55 A HN 0.635 nan 8.150 nan 0.000 0.444 56 E N -0.051 120.108 120.200 -0.069 0.000 2.150 56 E HA -0.178 4.201 4.350 0.048 0.000 0.193 56 E C 1.662 178.211 176.600 -0.085 0.000 0.985 56 E CA 1.401 57.761 56.400 -0.067 0.000 0.814 56 E CB -0.644 29.013 29.700 -0.072 0.000 0.752 56 E HN 0.837 nan 8.360 nan 0.000 0.466 57 E N -0.907 119.193 120.200 -0.165 0.000 2.474 57 E HA 0.155 4.534 4.350 0.048 0.000 0.195 57 E C 1.905 178.470 176.600 -0.057 0.000 1.039 57 E CA 0.586 56.874 56.400 -0.186 0.000 0.881 57 E CB 0.288 29.699 29.700 -0.482 0.000 0.970 57 E HN 0.844 nan 8.360 nan 0.000 0.486 58 I N -3.963 116.606 120.570 -0.001 0.000 4.018 58 I HA 0.414 4.613 4.170 0.048 0.000 0.337 58 I C 1.066 177.238 176.117 0.092 0.000 1.327 58 I CA 0.296 61.672 61.300 0.126 0.000 1.100 58 I CB 0.568 38.697 38.000 0.216 0.000 1.025 58 I HN 0.013 nan 8.210 nan 0.000 0.396 59 G N 2.905 111.729 108.800 0.040 0.000 2.130 59 G HA2 -0.218 3.771 3.960 0.048 0.000 0.216 59 G HA3 -0.218 3.771 3.960 0.048 0.000 0.216 59 G C 0.027 174.942 174.900 0.024 0.000 0.999 59 G CA 0.417 45.535 45.100 0.029 0.000 0.686 59 G HN 0.740 nan 8.290 nan 0.000 0.515 60 I N -4.163 116.421 120.570 0.025 0.000 3.445 60 I HA 0.825 5.024 4.170 0.048 0.000 0.303 60 I C -0.519 175.610 176.117 0.019 0.000 1.129 60 I CA -1.522 59.792 61.300 0.024 0.000 0.989 60 I CB 1.318 39.338 38.000 0.034 0.000 1.314 60 I HN -0.170 nan 8.210 nan 0.000 0.488 61 D N 1.022 121.435 120.400 0.022 0.000 2.383 61 D HA 0.251 4.920 4.640 0.048 0.000 0.248 61 D C 0.831 177.150 176.300 0.031 0.000 1.170 61 D CA -0.351 53.662 54.000 0.020 0.000 0.977 61 D CB 1.758 42.570 40.800 0.020 0.000 1.120 61 D HN 0.585 nan 8.370 nan 0.000 0.481 62 L N 0.728 121.967 121.223 0.026 0.000 2.023 62 L HA -0.193 4.176 4.340 0.048 0.000 0.205 62 L C 2.249 179.162 176.870 0.071 0.000 1.073 62 L CA 1.253 56.117 54.840 0.039 0.000 0.745 62 L CB -0.348 41.716 42.059 0.009 0.000 0.900 62 L HN 0.387 nan 8.230 nan 0.000 0.435 63 S N -0.303 115.423 115.700 0.044 0.000 2.400 63 S HA -0.196 4.303 4.470 0.048 0.000 0.232 63 S C 1.656 176.322 174.600 0.110 0.000 1.025 63 S CA 1.397 59.636 58.200 0.066 0.000 0.993 63 S CB -0.603 62.613 63.200 0.028 0.000 0.808 63 S HN 0.475 nan 8.310 nan 0.000 0.478 64 N N 1.557 120.304 118.700 0.080 0.000 2.109 64 N HA 0.073 4.842 4.740 0.048 0.000 0.188 64 N C 1.680 177.241 175.510 0.085 0.000 1.034 64 N CA 1.122 54.215 53.050 0.072 0.000 0.846 64 N CB -0.760 37.755 38.487 0.048 0.000 1.010 64 N HN 0.379 nan 8.380 nan 0.000 0.425 65 L N 0.327 121.604 121.223 0.090 0.000 2.079 65 L HA -0.150 4.219 4.340 0.048 0.000 0.210 65 L C 2.104 179.039 176.870 0.108 0.000 1.081 65 L CA 1.588 56.481 54.840 0.088 0.000 0.752 65 L CB -0.962 41.147 42.059 0.084 0.000 0.896 65 L HN 0.208 nan 8.230 nan 0.000 0.433 66 Y N 0.309 120.622 120.300 0.021 0.000 2.224 66 Y HA -0.236 4.318 4.550 0.006 0.000 0.289 66 Y C 2.730 178.643 175.900 0.021 0.000 1.146 66 Y CA 1.978 60.090 58.100 0.021 0.000 1.182 66 Y CB -0.117 38.353 38.460 0.017 0.000 0.983 66 Y HN 0.218 nan 8.280 nan 0.000 0.524 67 R N 0.356 120.925 120.500 0.115 0.000 2.307 67 R HA -0.019 4.350 4.340 0.048 0.000 0.199 67 R C 1.617 177.908 176.300 -0.016 0.000 1.000 67 R CA 0.877 57.000 56.100 0.038 0.000 1.023 67 R CB 0.029 30.381 30.300 0.086 0.000 0.908 67 R HN 0.284 nan 8.270 nan 0.000 0.473 68 K N -0.542 119.849 120.400 -0.015 0.000 2.244 68 K HA 0.144 4.493 4.320 0.048 0.000 0.200 68 K C 1.685 178.258 176.600 -0.045 0.000 1.052 68 K CA 0.490 56.769 56.287 -0.014 0.000 0.980 68 K CB 0.220 32.731 32.500 0.018 0.000 0.838 68 K HN 0.119 nan 8.250 nan 0.000 0.481 69 I N 2.612 123.132 120.570 -0.083 0.000 2.423 69 I HA -0.316 3.883 4.170 0.048 0.000 0.254 69 I C 2.236 178.274 176.117 -0.131 0.000 1.151 69 I CA 1.478 62.718 61.300 -0.100 0.000 1.421 69 I CB -0.190 37.734 38.000 -0.126 0.000 1.079 69 I HN 0.226 nan 8.210 nan 0.000 0.431 70 K N 0.336 120.625 120.400 -0.185 0.000 2.202 70 K HA 0.123 4.472 4.320 0.048 0.000 0.201 70 K C 2.161 178.715 176.600 -0.077 0.000 1.051 70 K CA 1.122 57.319 56.287 -0.151 0.000 0.977 70 K CB -0.418 31.960 32.500 -0.203 0.000 0.792 70 K HN 0.164 nan 8.250 nan 0.000 0.469 71 S N 1.204 116.869 115.700 -0.060 0.000 2.515 71 S HA 0.132 4.631 4.470 0.048 0.000 0.231 71 S C 1.879 176.471 174.600 -0.014 0.000 0.987 71 S CA 0.744 58.928 58.200 -0.027 0.000 0.936 71 S CB -0.311 62.880 63.200 -0.015 0.000 0.766 71 S HN 0.260 nan 8.310 nan 0.000 0.528 72 L N -0.999 120.213 121.223 -0.017 0.000 2.663 72 L HA 0.247 4.616 4.340 0.048 0.000 0.218 72 L C 0.666 177.534 176.870 -0.003 0.000 1.043 72 L CA -0.085 54.754 54.840 -0.002 0.000 0.876 72 L CB -0.015 42.048 42.059 0.007 0.000 1.263 72 L HN 0.172 nan 8.230 nan 0.000 0.486 73 N N 0.000 118.691 118.700 -0.015 0.000 1.763 73 N HA 0.000 4.769 4.740 0.048 0.000 0.220 73 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 73 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 73 N HN 0.000 nan 8.380 nan 0.000 0.667