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 3lt7_1_D DATA FIRST_RESID -7 DATA SEQUENCE KSSHTLKTAN SYTDVTVSNS TKKAIRESNQ YTDHKFHQLE NRLDKLEKRL DATA SEQUENCE LKLL 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.619 176.600 0.031 0.000 0.988 -7 K CA 0.000 56.304 56.287 0.029 0.000 0.838 -7 K CB 0.000 32.506 32.500 0.010 0.000 1.064 -6 S N -1.840 113.886 115.700 0.043 0.000 2.784 -6 S HA -0.063 4.379 4.470 -0.047 0.000 0.266 -6 S C 1.709 176.343 174.600 0.058 0.000 1.079 -6 S CA 0.409 58.637 58.200 0.047 0.000 0.989 -6 S CB 0.193 63.410 63.200 0.028 0.000 0.926 -6 S HN 0.099 nan 8.310 nan 0.000 0.497 -5 S N 1.500 117.234 115.700 0.057 0.000 2.440 -5 S HA -0.190 4.252 4.470 -0.047 0.000 0.238 -5 S C 1.638 176.279 174.600 0.068 0.000 1.010 -5 S CA 1.536 59.766 58.200 0.050 0.000 0.972 -5 S CB -0.963 62.262 63.200 0.041 0.000 0.774 -5 S HN 0.735 nan 8.310 nan 0.000 0.501 -4 H N 1.305 120.377 119.070 0.003 0.000 2.357 -4 H HA 0.032 4.560 4.556 -0.047 0.000 0.301 -4 H C 2.164 177.494 175.328 0.003 0.000 1.082 -4 H CA 2.115 58.165 56.048 0.003 0.000 1.342 -4 H CB -0.636 29.126 29.762 0.001 0.000 1.389 -4 H HN 0.352 nan 8.280 nan 0.000 0.511 -3 T N 0.761 115.365 114.554 0.083 0.000 2.684 -3 T HA -0.158 4.163 4.350 -0.047 0.000 0.267 -3 T C 1.981 176.667 174.700 -0.023 0.000 1.036 -3 T CA 1.316 63.429 62.100 0.022 0.000 1.148 -3 T CB -0.434 68.460 68.868 0.042 0.000 0.863 -3 T HN 0.215 nan 8.240 nan 0.000 0.436 -2 L N 1.495 122.712 121.223 -0.010 0.000 2.042 -2 L HA -0.040 4.271 4.340 -0.047 0.000 0.210 -2 L C 2.328 179.176 176.870 -0.036 0.000 1.076 -2 L CA 2.002 56.834 54.840 -0.014 0.000 0.749 -2 L CB -0.576 41.482 42.059 -0.002 0.000 0.893 -2 L HN 0.141 nan 8.230 nan 0.000 0.432 -1 K N -1.453 118.905 120.400 -0.069 0.000 2.026 -1 K HA -0.171 4.121 4.320 -0.047 0.000 0.208 -1 K C 1.848 178.385 176.600 -0.106 0.000 1.048 -1 K CA 2.080 58.313 56.287 -0.090 0.000 0.929 -1 K CB -0.315 32.110 32.500 -0.125 0.000 0.713 -1 K HN 0.407 nan 8.250 nan 0.000 0.439 0 T N 0.793 115.241 114.554 -0.176 0.000 2.708 0 T HA -0.100 4.222 4.350 -0.047 0.000 0.266 0 T C 1.924 176.608 174.700 -0.026 0.000 1.037 0 T CA 1.250 63.271 62.100 -0.132 0.000 1.146 0 T CB -0.444 68.312 68.868 -0.186 0.000 0.865 0 T HN 0.437 nan 8.240 nan 0.000 0.435 1 A N 2.734 125.542 122.820 -0.020 0.000 1.927 1 A HA -0.233 4.059 4.320 -0.047 0.000 0.220 1 A C 2.207 179.833 177.584 0.070 0.000 1.185 1 A CA 1.871 53.929 52.037 0.034 0.000 0.639 1 A CB -0.665 18.345 19.000 0.017 0.000 0.820 1 A HN 0.434 nan 8.150 nan 0.000 0.451 2 N N -0.179 118.538 118.700 0.028 0.000 2.300 2 N HA -0.033 4.679 4.740 -0.047 0.000 0.179 2 N C 1.885 177.409 175.510 0.023 0.000 1.016 2 N CA 1.300 54.364 53.050 0.023 0.000 0.876 2 N CB -0.423 38.066 38.487 0.004 0.000 0.979 2 N HN 0.440 nan 8.380 nan 0.000 0.432 3 S N 0.511 116.227 115.700 0.026 0.000 2.355 3 S HA -0.124 4.317 4.470 -0.047 0.000 0.222 3 S C 1.738 176.372 174.600 0.056 0.000 1.031 3 S CA 0.581 58.796 58.200 0.026 0.000 0.993 3 S CB -0.409 62.799 63.200 0.014 0.000 0.859 3 S HN 0.398 nan 8.310 nan 0.000 0.453 4 Y N 2.729 123.013 120.300 -0.028 0.000 2.114 4 Y HA -0.243 4.280 4.550 -0.045 0.000 0.282 4 Y C 2.594 178.484 175.900 -0.016 0.000 1.165 4 Y CA 1.918 60.006 58.100 -0.020 0.000 1.148 4 Y CB -1.118 37.331 38.460 -0.019 0.000 0.972 4 Y HN 0.177 nan 8.280 nan 0.000 0.504 5 T N 0.416 114.981 114.554 0.018 0.000 2.635 5 T HA -0.228 4.094 4.350 -0.047 0.000 0.267 5 T C 1.431 176.068 174.700 -0.106 0.000 1.040 5 T CA 1.790 63.853 62.100 -0.062 0.000 1.156 5 T CB -0.478 68.397 68.868 0.012 0.000 0.863 5 T HN 0.398 nan 8.240 nan 0.000 0.430 6 D N 0.391 120.752 120.400 -0.064 0.000 2.104 6 D HA -0.075 4.536 4.640 -0.047 0.000 0.194 6 D C 2.243 178.489 176.300 -0.091 0.000 0.994 6 D CA 0.798 54.762 54.000 -0.060 0.000 0.830 6 D CB -0.794 39.985 40.800 -0.035 0.000 0.959 6 D HN 0.236 nan 8.370 nan 0.000 0.452 7 V N 0.546 120.389 119.914 -0.118 0.000 2.358 7 V HA -0.197 3.895 4.120 -0.047 0.000 0.246 7 V C 2.063 178.049 176.094 -0.181 0.000 1.047 7 V CA 2.263 64.486 62.300 -0.127 0.000 1.035 7 V CB -0.492 31.269 31.823 -0.103 0.000 0.658 7 V HN 0.158 nan 8.190 nan 0.000 0.452 8 T N 0.054 114.423 114.554 -0.308 0.000 2.857 8 T HA -0.097 4.225 4.350 -0.047 0.000 0.266 8 T C 1.847 176.434 174.700 -0.188 0.000 1.048 8 T CA 1.705 63.603 62.100 -0.337 0.000 1.139 8 T CB -0.102 68.388 68.868 -0.628 0.000 0.874 8 T HN 0.407 nan 8.240 nan 0.000 0.455 9 V N 2.410 122.233 119.914 -0.152 0.000 2.323 9 V HA -0.163 3.928 4.120 -0.047 0.000 0.244 9 V C 2.823 178.874 176.094 -0.072 0.000 1.041 9 V CA 1.822 64.067 62.300 -0.091 0.000 1.025 9 V CB -1.147 30.635 31.823 -0.068 0.000 0.656 9 V HN 0.617 nan 8.190 nan 0.000 0.451 10 S N 1.479 117.135 115.700 -0.073 0.000 2.365 10 S HA -0.307 4.135 4.470 -0.047 0.000 0.225 10 S C 1.794 176.364 174.600 -0.051 0.000 1.039 10 S CA 2.085 60.252 58.200 -0.055 0.000 1.033 10 S CB -0.803 62.367 63.200 -0.050 0.000 0.887 10 S HN 0.576 nan 8.310 nan 0.000 0.447 11 N N 1.729 120.392 118.700 -0.063 0.000 2.244 11 N HA 0.075 4.786 4.740 -0.047 0.000 0.183 11 N C 1.898 177.381 175.510 -0.044 0.000 1.016 11 N CA 1.239 54.258 53.050 -0.051 0.000 0.866 11 N CB -0.769 37.682 38.487 -0.060 0.000 0.980 11 N HN 0.496 nan 8.380 nan 0.000 0.430 12 S N -0.141 115.528 115.700 -0.052 0.000 2.359 12 S HA -0.117 4.324 4.470 -0.047 0.000 0.224 12 S C 1.942 176.523 174.600 -0.032 0.000 1.035 12 S CA 1.591 59.766 58.200 -0.041 0.000 1.018 12 S CB -0.570 62.603 63.200 -0.045 0.000 0.876 12 S HN 0.438 nan 8.310 nan 0.000 0.448 13 T N 2.248 116.783 114.554 -0.033 0.000 2.708 13 T HA -0.057 4.265 4.350 -0.047 0.000 0.266 13 T C 1.755 176.441 174.700 -0.023 0.000 1.037 13 T CA 1.105 63.189 62.100 -0.027 0.000 1.146 13 T CB -0.211 68.641 68.868 -0.027 0.000 0.865 13 T HN 0.402 nan 8.240 nan 0.000 0.435 14 K N 0.871 121.256 120.400 -0.025 0.000 2.147 14 K HA -0.051 4.241 4.320 -0.047 0.000 0.205 14 K C 2.372 178.961 176.600 -0.018 0.000 1.049 14 K CA 0.961 57.236 56.287 -0.021 0.000 0.936 14 K CB -0.078 32.408 32.500 -0.022 0.000 0.722 14 K HN 0.262 nan 8.250 nan 0.000 0.446 15 K N 0.823 121.212 120.400 -0.018 0.000 2.155 15 K HA -0.048 4.244 4.320 -0.047 0.000 0.203 15 K C 2.046 178.640 176.600 -0.010 0.000 1.052 15 K CA 0.949 57.228 56.287 -0.013 0.000 0.948 15 K CB 0.026 32.517 32.500 -0.015 0.000 0.728 15 K HN 0.088 nan 8.250 nan 0.000 0.448 16 A N 1.437 124.249 122.820 -0.014 0.000 1.872 16 A HA -0.075 4.217 4.320 -0.047 0.000 0.214 16 A C 2.042 179.620 177.584 -0.009 0.000 1.187 16 A CA 1.257 53.287 52.037 -0.013 0.000 0.614 16 A CB -0.554 18.436 19.000 -0.016 0.000 0.826 16 A HN 0.310 nan 8.150 nan 0.000 0.442 17 I N -0.658 119.904 120.570 -0.012 0.000 2.163 17 I HA -0.327 3.815 4.170 -0.047 0.000 0.243 17 I C 2.792 178.903 176.117 -0.009 0.000 1.085 17 I CA 1.657 62.950 61.300 -0.012 0.000 1.347 17 I CB -0.475 37.515 38.000 -0.017 0.000 1.044 17 I HN 0.296 nan 8.210 nan 0.000 0.408 18 R N 0.619 121.114 120.500 -0.008 0.000 2.083 18 R HA -0.192 4.120 4.340 -0.047 0.000 0.237 18 R C 2.273 178.577 176.300 0.007 0.000 1.137 18 R CA 1.668 57.764 56.100 -0.006 0.000 0.951 18 R CB -0.361 29.937 30.300 -0.004 0.000 0.851 18 R HN 0.470 nan 8.270 nan 0.000 0.434 19 E N 0.028 120.238 120.200 0.017 0.000 2.072 19 E HA -0.121 4.200 4.350 -0.047 0.000 0.191 19 E C 2.119 178.757 176.600 0.063 0.000 0.985 19 E CA 1.251 57.675 56.400 0.039 0.000 0.801 19 E CB 0.092 29.807 29.700 0.025 0.000 0.750 19 E HN 0.220 nan 8.360 nan 0.000 0.452 20 S N 1.319 117.043 115.700 0.039 0.000 2.353 20 S HA -0.144 4.297 4.470 -0.047 0.000 0.222 20 S C 1.641 176.286 174.600 0.076 0.000 1.035 20 S CA 1.162 59.398 58.200 0.061 0.000 1.025 20 S CB -0.288 62.926 63.200 0.024 0.000 0.902 20 S HN 0.262 nan 8.310 nan 0.000 0.440 21 N N 1.123 119.832 118.700 0.015 0.000 2.244 21 N HA -0.083 4.629 4.740 -0.047 0.000 0.183 21 N C 1.778 177.262 175.510 -0.043 0.000 1.016 21 N CA 0.792 53.823 53.050 -0.030 0.000 0.866 21 N CB -0.452 38.004 38.487 -0.052 0.000 0.980 21 N HN 0.378 nan 8.380 nan 0.000 0.430 22 Q N -0.346 119.448 119.800 -0.010 0.000 2.119 22 Q HA -0.082 4.229 4.340 -0.047 0.000 0.201 22 Q C 1.770 177.737 176.000 -0.055 0.000 0.972 22 Q CA 0.989 56.744 55.803 -0.080 0.000 0.847 22 Q CB -0.310 28.430 28.738 0.003 0.000 0.903 22 Q HN 0.424 nan 8.270 nan 0.000 0.433 23 Y N 0.348 120.655 120.300 0.013 0.000 2.097 23 Y HA -0.271 4.246 4.550 -0.056 0.000 0.282 23 Y C 2.178 178.126 175.900 0.079 0.000 1.152 23 Y CA 2.246 60.408 58.100 0.103 0.000 1.136 23 Y CB -0.678 37.831 38.460 0.082 0.000 0.975 23 Y HN 0.112 nan 8.280 nan 0.000 0.498 24 T N 0.232 114.798 114.554 0.021 0.000 2.699 24 T HA -0.214 4.108 4.350 -0.047 0.000 0.268 24 T C 1.383 176.001 174.700 -0.136 0.000 1.036 24 T CA 1.727 63.763 62.100 -0.107 0.000 1.147 24 T CB -0.442 68.313 68.868 -0.187 0.000 0.862 24 T HN 0.353 nan 8.240 nan 0.000 0.446 25 D N 0.128 120.432 120.400 -0.161 0.000 2.144 25 D HA -0.053 4.558 4.640 -0.047 0.000 0.199 25 D C 1.983 178.254 176.300 -0.049 0.000 0.984 25 D CA 1.106 55.015 54.000 -0.152 0.000 0.834 25 D CB -0.313 40.342 40.800 -0.241 0.000 0.955 25 D HN 0.594 nan 8.370 nan 0.000 0.465 26 H N -0.174 118.897 119.070 0.002 0.000 2.333 26 H HA 0.027 4.584 4.556 0.002 0.000 0.302 26 H C 1.992 177.301 175.328 -0.032 0.000 1.075 26 H CA 0.836 56.880 56.048 -0.008 0.000 1.348 26 H CB 0.402 30.136 29.762 -0.048 0.000 1.393 26 H HN -0.131 nan 8.280 nan 0.000 0.509 27 K N 0.512 120.904 120.400 -0.013 0.000 2.002 27 K HA -0.104 4.187 4.320 -0.047 0.000 0.209 27 K C 1.976 178.650 176.600 0.124 0.000 1.048 27 K CA 1.071 57.347 56.287 -0.017 0.000 0.930 27 K CB -0.678 31.762 32.500 -0.099 0.000 0.714 27 K HN 0.190 nan 8.250 nan 0.000 0.438 28 F N 1.154 121.075 119.950 -0.048 0.000 2.126 28 F HA -0.189 4.316 4.527 -0.037 0.000 0.299 28 F C 2.573 178.405 175.800 0.053 0.000 1.096 28 F CA 1.276 59.272 58.000 -0.008 0.000 1.255 28 F CB -0.962 38.023 39.000 -0.025 0.000 0.997 28 F HN 0.301 nan 8.300 nan 0.000 0.479 29 H N 0.905 120.059 119.070 0.140 0.000 2.357 29 H HA -0.214 4.310 4.556 -0.054 0.000 0.296 29 H C 2.026 177.373 175.328 0.031 0.000 1.108 29 H CA 2.294 58.384 56.048 0.071 0.000 1.273 29 H CB -0.456 29.347 29.762 0.068 0.000 1.367 29 H HN 0.375 nan 8.280 nan 0.000 0.498 30 Q N -0.415 119.478 119.800 0.155 0.000 2.135 30 Q HA -0.111 4.200 4.340 -0.047 0.000 0.204 30 Q C 2.809 178.819 176.000 0.017 0.000 0.981 30 Q CA 1.550 57.367 55.803 0.022 0.000 0.856 30 Q CB 0.034 28.753 28.738 -0.032 0.000 0.902 30 Q HN 0.447 nan 8.270 nan 0.000 0.425 31 L N 0.245 121.461 121.223 -0.013 0.000 2.072 31 L HA -0.138 4.174 4.340 -0.047 0.000 0.205 31 L C 2.175 179.040 176.870 -0.008 0.000 1.079 31 L CA 0.956 55.759 54.840 -0.062 0.000 0.752 31 L CB -0.353 41.590 42.059 -0.194 0.000 0.906 31 L HN 0.214 nan 8.230 nan 0.000 0.436 32 E N 0.332 120.560 120.200 0.046 0.000 2.058 32 E HA -0.217 4.105 4.350 -0.047 0.000 0.194 32 E C 1.867 178.499 176.600 0.054 0.000 0.997 32 E CA 1.303 57.732 56.400 0.049 0.000 0.801 32 E CB -0.165 29.565 29.700 0.049 0.000 0.746 32 E HN 0.442 nan 8.360 nan 0.000 0.450 33 N N 0.685 119.449 118.700 0.105 0.000 2.166 33 N HA -0.154 4.558 4.740 -0.047 0.000 0.186 33 N C 1.670 177.204 175.510 0.040 0.000 1.019 33 N CA 0.810 53.915 53.050 0.091 0.000 0.856 33 N CB -0.257 38.312 38.487 0.138 0.000 0.993 33 N HN 0.143 nan 8.380 nan 0.000 0.426 34 R N 0.379 120.891 120.500 0.021 0.000 2.066 34 R HA -0.070 4.242 4.340 -0.047 0.000 0.232 34 R C 1.955 178.254 176.300 -0.001 0.000 1.131 34 R CA 0.877 56.977 56.100 0.001 0.000 0.955 34 R CB -0.470 29.821 30.300 -0.016 0.000 0.851 34 R HN 0.102 nan 8.270 nan 0.000 0.432 35 L N 2.020 123.242 121.223 -0.002 0.000 1.971 35 L HA -0.231 4.080 4.340 -0.047 0.000 0.215 35 L C 1.506 178.378 176.870 0.004 0.000 1.072 35 L CA 2.142 56.981 54.840 -0.002 0.000 0.758 35 L CB -0.841 41.216 42.059 -0.003 0.000 0.889 35 L HN 0.227 nan 8.230 nan 0.000 0.433 36 D N -0.145 120.262 120.400 0.012 0.000 2.160 36 D HA -0.271 4.340 4.640 -0.047 0.000 0.189 36 D C 2.193 178.500 176.300 0.010 0.000 1.003 36 D CA 1.868 55.876 54.000 0.013 0.000 0.846 36 D CB -0.206 40.608 40.800 0.023 0.000 0.949 36 D HN 0.393 nan 8.370 nan 0.000 0.446 37 K N -0.121 120.286 120.400 0.011 0.000 2.147 37 K HA -0.030 4.262 4.320 -0.047 0.000 0.205 37 K C 2.321 178.922 176.600 0.003 0.000 1.049 37 K CA 0.359 56.650 56.287 0.007 0.000 0.936 37 K CB -0.071 32.432 32.500 0.006 0.000 0.722 37 K HN 0.154 nan 8.250 nan 0.000 0.446 38 L N 0.584 121.808 121.223 0.001 0.000 2.109 38 L HA -0.140 4.172 4.340 -0.047 0.000 0.207 38 L C 2.226 179.096 176.870 -0.001 0.000 1.086 38 L CA 1.126 55.965 54.840 -0.002 0.000 0.760 38 L CB -0.212 41.845 42.059 -0.005 0.000 0.910 38 L HN 0.194 nan 8.230 nan 0.000 0.437 39 E N 0.091 120.291 120.200 0.001 0.000 2.072 39 E HA -0.211 4.111 4.350 -0.047 0.000 0.191 39 E C 2.165 178.766 176.600 0.001 0.000 0.985 39 E CA 0.923 57.323 56.400 0.001 0.000 0.801 39 E CB 0.115 29.816 29.700 0.002 0.000 0.750 39 E HN 0.361 nan 8.360 nan 0.000 0.452 40 K N 0.530 120.932 120.400 0.003 0.000 2.026 40 K HA -0.139 4.153 4.320 -0.047 0.000 0.208 40 K C 2.236 178.837 176.600 0.001 0.000 1.048 40 K CA 1.082 57.370 56.287 0.003 0.000 0.929 40 K CB -0.062 32.441 32.500 0.004 0.000 0.713 40 K HN -0.035 nan 8.250 nan 0.000 0.439 41 R N 0.502 121.002 120.500 0.001 0.000 2.120 41 R HA -0.139 4.173 4.340 -0.047 0.000 0.234 41 R C 2.326 178.626 176.300 -0.001 0.000 1.123 41 R CA 0.944 57.044 56.100 -0.000 0.000 0.975 41 R CB -0.259 30.040 30.300 -0.001 0.000 0.866 41 R HN 0.121 nan 8.270 nan 0.000 0.446 42 L N 0.793 122.016 121.223 -0.001 0.000 2.005 42 L HA -0.109 4.203 4.340 -0.047 0.000 0.207 42 L C 1.824 178.694 176.870 -0.000 0.000 1.072 42 L CA 1.685 56.524 54.840 -0.001 0.000 0.744 42 L CB -0.341 41.717 42.059 -0.001 0.000 0.895 42 L HN 0.110 nan 8.230 nan 0.000 0.433 43 L N -0.737 120.486 121.223 0.000 0.000 2.265 43 L HA -0.198 4.114 4.340 -0.047 0.000 0.215 43 L C 2.509 179.379 176.870 0.000 0.000 1.117 43 L CA 1.078 55.918 54.840 0.000 0.000 0.782 43 L CB -0.584 41.475 42.059 0.001 0.000 0.914 43 L HN 0.292 nan 8.230 nan 0.000 0.441 44 K N 0.405 120.806 120.400 0.000 0.000 1.975 44 K HA -0.164 4.128 4.320 -0.047 0.000 0.210 44 K C 2.078 178.678 176.600 -0.000 0.000 1.041 44 K CA 1.211 57.498 56.287 0.000 0.000 0.942 44 K CB -0.374 32.126 32.500 0.000 0.000 0.729 44 K HN 0.122 nan 8.250 nan 0.000 0.439 45 L N 1.715 122.938 121.223 -0.000 0.000 2.123 45 L HA -0.214 4.098 4.340 -0.047 0.000 0.217 45 L C 0.798 177.667 176.870 -0.001 0.000 1.081 45 L CA 1.193 56.032 54.840 -0.001 0.000 0.772 45 L CB -0.164 41.894 42.059 -0.001 0.000 0.890 45 L HN 0.112 nan 8.230 nan 0.000 0.437 46 L N 0.000 121.223 121.223 -0.001 0.000 2.949 46 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 46 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 46 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502