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_A 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 0.000 176.618 176.600 0.030 0.000 0.988 -7 K CA 0.000 56.303 56.287 0.026 0.000 0.838 -7 K CB 0.000 32.520 32.500 0.033 0.000 1.064 -6 S N -1.361 114.361 115.700 0.036 0.000 2.702 -6 S HA -0.060 4.466 4.470 0.093 0.000 0.257 -6 S C 1.328 175.952 174.600 0.040 0.000 0.981 -6 S CA 0.220 58.440 58.200 0.032 0.000 1.414 -6 S CB 0.388 63.599 63.200 0.017 0.000 1.239 -6 S HN 0.126 nan 8.310 nan 0.000 0.676 -5 S N 2.409 118.142 115.700 0.055 0.000 2.356 -5 S HA -0.224 4.302 4.470 0.093 0.000 0.223 -5 S C 1.747 176.404 174.600 0.096 0.000 1.032 -5 S CA 1.754 59.990 58.200 0.061 0.000 1.005 -5 S CB -0.914 62.321 63.200 0.057 0.000 0.867 -5 S HN 0.602 nan 8.310 nan 0.000 0.449 -4 H N 1.439 120.511 119.070 0.004 0.000 2.521 -4 H HA 0.124 4.736 4.556 0.093 0.000 0.286 -4 H C 1.826 177.157 175.328 0.006 0.000 1.034 -4 H CA 1.761 57.812 56.048 0.005 0.000 1.278 -4 H CB -0.593 29.171 29.762 0.004 0.000 1.386 -4 H HN 0.528 nan 8.280 nan 0.000 0.567 -3 T N 0.171 114.720 114.554 -0.008 0.000 2.755 -3 T HA -0.081 4.324 4.350 0.093 0.000 0.251 -3 T C 2.054 176.722 174.700 -0.054 0.000 1.044 -3 T CA 0.808 62.873 62.100 -0.058 0.000 1.154 -3 T CB -0.614 68.245 68.868 -0.015 0.000 0.866 -3 T HN 0.241 nan 8.240 nan 0.000 0.416 -2 L N 1.552 122.764 121.223 -0.018 0.000 2.030 -2 L HA -0.237 4.158 4.340 0.093 0.000 0.222 -2 L C 2.336 179.196 176.870 -0.017 0.000 1.082 -2 L CA 2.087 56.922 54.840 -0.009 0.000 0.785 -2 L CB -0.456 41.606 42.059 0.005 0.000 0.895 -2 L HN 0.135 nan 8.230 nan 0.000 0.439 -1 K N -1.519 118.868 120.400 -0.020 0.000 2.009 -1 K HA -0.191 4.185 4.320 0.093 0.000 0.210 -1 K C 1.906 178.475 176.600 -0.052 0.000 1.049 -1 K CA 2.324 58.599 56.287 -0.020 0.000 0.929 -1 K CB -0.365 32.143 32.500 0.012 0.000 0.714 -1 K HN 0.523 nan 8.250 nan 0.000 0.440 0 T N 0.742 115.214 114.554 -0.136 0.000 2.684 0 T HA -0.204 4.202 4.350 0.093 0.000 0.267 0 T C 1.886 176.572 174.700 -0.023 0.000 1.036 0 T CA 1.489 63.515 62.100 -0.123 0.000 1.148 0 T CB -0.445 68.295 68.868 -0.213 0.000 0.863 0 T HN 0.403 nan 8.240 nan 0.000 0.436 1 A N 2.256 125.061 122.820 -0.024 0.000 1.908 1 A HA -0.199 4.177 4.320 0.093 0.000 0.218 1 A C 2.278 179.905 177.584 0.073 0.000 1.181 1 A CA 1.811 53.862 52.037 0.024 0.000 0.627 1 A CB -0.783 18.215 19.000 -0.004 0.000 0.818 1 A HN 0.393 nan 8.150 nan 0.000 0.445 2 N N 0.332 119.054 118.700 0.036 0.000 2.069 2 N HA -0.105 4.691 4.740 0.093 0.000 0.191 2 N C 1.946 177.479 175.510 0.038 0.000 1.031 2 N CA 1.670 54.741 53.050 0.034 0.000 0.852 2 N CB -0.529 37.968 38.487 0.016 0.000 1.018 2 N HN 0.429 nan 8.380 nan 0.000 0.423 3 S N -0.206 115.515 115.700 0.036 0.000 2.383 3 S HA -0.161 4.364 4.470 0.093 0.000 0.229 3 S C 1.695 176.318 174.600 0.038 0.000 1.030 3 S CA 0.835 59.053 58.200 0.029 0.000 1.002 3 S CB -0.359 62.856 63.200 0.025 0.000 0.829 3 S HN 0.452 nan 8.310 nan 0.000 0.467 4 Y N 2.555 122.839 120.300 -0.027 0.000 2.092 4 Y HA -0.199 4.407 4.550 0.093 0.000 0.282 4 Y C 2.622 178.511 175.900 -0.017 0.000 1.126 4 Y CA 2.027 60.114 58.100 -0.022 0.000 1.111 4 Y CB -1.102 37.343 38.460 -0.026 0.000 0.987 4 Y HN 0.181 nan 8.280 nan 0.000 0.489 5 T N 0.474 115.096 114.554 0.115 0.000 2.736 5 T HA -0.290 4.116 4.350 0.093 0.000 0.265 5 T C 1.297 175.957 174.700 -0.068 0.000 1.031 5 T CA 1.831 63.939 62.100 0.014 0.000 1.155 5 T CB -0.449 68.447 68.868 0.046 0.000 0.849 5 T HN 0.421 nan 8.240 nan 0.000 0.471 6 D N -0.001 120.361 120.400 -0.064 0.000 2.110 6 D HA 0.000 4.696 4.640 0.093 0.000 0.202 6 D C 2.315 178.557 176.300 -0.097 0.000 0.975 6 D CA 0.604 54.568 54.000 -0.060 0.000 0.839 6 D CB -0.792 39.987 40.800 -0.036 0.000 0.996 6 D HN 0.202 nan 8.370 nan 0.000 0.464 7 V N 0.831 120.662 119.914 -0.139 0.000 2.295 7 V HA -0.248 3.927 4.120 0.093 0.000 0.246 7 V C 2.119 178.096 176.094 -0.196 0.000 1.049 7 V CA 2.447 64.652 62.300 -0.159 0.000 1.024 7 V CB -0.616 31.106 31.823 -0.168 0.000 0.648 7 V HN 0.218 nan 8.190 nan 0.000 0.447 8 T N -0.413 113.954 114.554 -0.311 0.000 2.708 8 T HA -0.169 4.236 4.350 0.093 0.000 0.266 8 T C 1.839 176.449 174.700 -0.149 0.000 1.037 8 T CA 1.823 63.749 62.100 -0.291 0.000 1.146 8 T CB -0.322 68.302 68.868 -0.407 0.000 0.865 8 T HN 0.349 nan 8.240 nan 0.000 0.435 9 V N 2.095 121.938 119.914 -0.118 0.000 2.323 9 V HA -0.164 4.011 4.120 0.093 0.000 0.244 9 V C 2.856 178.914 176.094 -0.059 0.000 1.041 9 V CA 1.998 64.257 62.300 -0.067 0.000 1.025 9 V CB -0.812 30.982 31.823 -0.047 0.000 0.656 9 V HN 0.670 nan 8.190 nan 0.000 0.451 10 S N 0.770 116.431 115.700 -0.064 0.000 2.383 10 S HA -0.261 4.265 4.470 0.093 0.000 0.229 10 S C 1.753 176.323 174.600 -0.050 0.000 1.030 10 S CA 1.893 60.062 58.200 -0.051 0.000 1.002 10 S CB -0.682 62.486 63.200 -0.053 0.000 0.829 10 S HN 0.584 nan 8.310 nan 0.000 0.467 11 N N 1.314 119.976 118.700 -0.063 0.000 2.331 11 N HA 0.045 4.841 4.740 0.093 0.000 0.180 11 N C 1.863 177.348 175.510 -0.043 0.000 1.019 11 N CA 1.124 54.142 53.050 -0.054 0.000 0.881 11 N CB -0.613 37.835 38.487 -0.065 0.000 0.972 11 N HN 0.570 nan 8.380 nan 0.000 0.435 12 S N -0.492 115.181 115.700 -0.046 0.000 2.371 12 S HA -0.074 4.452 4.470 0.093 0.000 0.224 12 S C 1.809 176.392 174.600 -0.028 0.000 1.029 12 S CA 1.546 59.726 58.200 -0.034 0.000 0.978 12 S CB -0.469 62.711 63.200 -0.033 0.000 0.833 12 S HN 0.294 nan 8.310 nan 0.000 0.466 13 T N 2.674 117.210 114.554 -0.029 0.000 2.652 13 T HA -0.105 4.301 4.350 0.093 0.000 0.267 13 T C 1.786 176.472 174.700 -0.023 0.000 1.039 13 T CA 1.693 63.778 62.100 -0.025 0.000 1.153 13 T CB -0.372 68.481 68.868 -0.024 0.000 0.863 13 T HN 0.521 nan 8.240 nan 0.000 0.428 14 K N 1.043 121.428 120.400 -0.025 0.000 2.103 14 K HA -0.127 4.249 4.320 0.093 0.000 0.207 14 K C 2.398 178.987 176.600 -0.019 0.000 1.048 14 K CA 1.071 57.345 56.287 -0.022 0.000 0.930 14 K CB -0.157 32.330 32.500 -0.022 0.000 0.716 14 K HN 0.273 nan 8.250 nan 0.000 0.444 15 K N 1.182 121.570 120.400 -0.020 0.000 2.025 15 K HA -0.122 4.253 4.320 0.093 0.000 0.207 15 K C 2.261 178.852 176.600 -0.014 0.000 1.049 15 K CA 1.231 57.509 56.287 -0.015 0.000 0.933 15 K CB -0.135 32.355 32.500 -0.016 0.000 0.714 15 K HN 0.126 nan 8.250 nan 0.000 0.438 16 A N 1.520 124.329 122.820 -0.018 0.000 1.908 16 A HA -0.164 4.212 4.320 0.093 0.000 0.218 16 A C 2.113 179.685 177.584 -0.019 0.000 1.181 16 A CA 1.624 53.649 52.037 -0.021 0.000 0.627 16 A CB -0.573 18.413 19.000 -0.024 0.000 0.818 16 A HN 0.365 nan 8.150 nan 0.000 0.445 17 I N -1.217 119.341 120.570 -0.019 0.000 2.252 17 I HA -0.227 3.999 4.170 0.093 0.000 0.245 17 I C 2.783 178.889 176.117 -0.018 0.000 1.102 17 I CA 1.121 62.409 61.300 -0.020 0.000 1.385 17 I CB -0.360 37.627 38.000 -0.020 0.000 1.064 17 I HN 0.282 nan 8.210 nan 0.000 0.414 18 R N 0.671 121.162 120.500 -0.014 0.000 2.083 18 R HA -0.179 4.217 4.340 0.093 0.000 0.237 18 R C 2.208 178.508 176.300 -0.000 0.000 1.137 18 R CA 1.481 57.574 56.100 -0.011 0.000 0.951 18 R CB -0.349 29.947 30.300 -0.007 0.000 0.851 18 R HN 0.449 nan 8.270 nan 0.000 0.434 19 E N 0.169 120.373 120.200 0.006 0.000 2.051 19 E HA -0.140 4.266 4.350 0.093 0.000 0.192 19 E C 2.120 178.743 176.600 0.039 0.000 0.991 19 E CA 1.473 57.888 56.400 0.024 0.000 0.799 19 E CB 0.035 29.739 29.700 0.008 0.000 0.748 19 E HN 0.232 nan 8.360 nan 0.000 0.449 20 S N 1.225 116.931 115.700 0.010 0.000 2.368 20 S HA -0.115 4.411 4.470 0.093 0.000 0.224 20 S C 1.666 176.285 174.600 0.032 0.000 1.029 20 S CA 0.907 59.117 58.200 0.017 0.000 0.988 20 S CB -0.242 62.948 63.200 -0.017 0.000 0.838 20 S HN 0.226 nan 8.310 nan 0.000 0.462 21 N N 1.438 120.130 118.700 -0.013 0.000 2.120 21 N HA -0.120 4.676 4.740 0.093 0.000 0.188 21 N C 1.821 177.285 175.510 -0.076 0.000 1.024 21 N CA 1.076 54.093 53.050 -0.054 0.000 0.852 21 N CB -0.584 37.871 38.487 -0.053 0.000 1.003 21 N HN 0.418 nan 8.380 nan 0.000 0.424 22 Q N -0.138 119.633 119.800 -0.048 0.000 2.030 22 Q HA -0.176 4.220 4.340 0.093 0.000 0.204 22 Q C 1.940 177.854 176.000 -0.143 0.000 0.986 22 Q CA 1.477 57.205 55.803 -0.125 0.000 0.843 22 Q CB -0.513 28.228 28.738 0.004 0.000 0.904 22 Q HN 0.486 nan 8.270 nan 0.000 0.420 23 Y N 0.338 120.622 120.300 -0.027 0.000 2.151 23 Y HA -0.295 4.286 4.550 0.052 0.000 0.284 23 Y C 2.189 178.074 175.900 -0.026 0.000 1.166 23 Y CA 2.239 60.383 58.100 0.074 0.000 1.163 23 Y CB -0.503 37.989 38.460 0.053 0.000 0.974 23 Y HN 0.165 nan 8.280 nan 0.000 0.511 24 T N 0.122 114.641 114.554 -0.058 0.000 2.708 24 T HA -0.179 4.227 4.350 0.093 0.000 0.266 24 T C 1.324 175.824 174.700 -0.333 0.000 1.037 24 T CA 1.563 63.472 62.100 -0.318 0.000 1.146 24 T CB -0.394 68.253 68.868 -0.368 0.000 0.865 24 T HN 0.379 nan 8.240 nan 0.000 0.435 25 D N 0.492 120.745 120.400 -0.244 0.000 2.123 25 D HA -0.115 4.581 4.640 0.093 0.000 0.196 25 D C 2.075 178.327 176.300 -0.080 0.000 0.992 25 D CA 1.062 54.956 54.000 -0.176 0.000 0.833 25 D CB -0.417 40.243 40.800 -0.232 0.000 0.954 25 D HN 0.477 nan 8.370 nan 0.000 0.455 26 H N 0.800 119.840 119.070 -0.049 0.000 2.321 26 H HA -0.015 4.593 4.556 0.087 0.000 0.300 26 H C 2.147 177.436 175.328 -0.066 0.000 1.087 26 H CA 0.983 56.996 56.048 -0.059 0.000 1.319 26 H CB 0.068 29.751 29.762 -0.132 0.000 1.379 26 H HN 0.091 nan 8.280 nan 0.000 0.501 27 K N 0.330 120.696 120.400 -0.057 0.000 2.057 27 K HA -0.069 4.307 4.320 0.093 0.000 0.206 27 K C 2.068 178.837 176.600 0.282 0.000 1.050 27 K CA 0.624 56.923 56.287 0.020 0.000 0.935 27 K CB -0.433 32.028 32.500 -0.065 0.000 0.715 27 K HN 0.176 nan 8.250 nan 0.000 0.439 28 F N 0.729 120.659 119.950 -0.033 0.000 2.558 28 F HA -0.057 4.499 4.527 0.049 0.000 0.298 28 F C 2.344 178.160 175.800 0.027 0.000 1.119 28 F CA 0.346 58.340 58.000 -0.009 0.000 1.451 28 F CB -0.792 38.194 39.000 -0.024 0.000 1.091 28 F HN 0.232 nan 8.300 nan 0.000 0.563 29 H N 0.842 119.990 119.070 0.130 0.000 2.387 29 H HA -0.136 4.473 4.556 0.089 0.000 0.299 29 H C 1.823 177.174 175.328 0.038 0.000 1.099 29 H CA 1.910 57.996 56.048 0.064 0.000 1.315 29 H CB 0.015 29.810 29.762 0.055 0.000 1.380 29 H HN 0.340 nan 8.280 nan 0.000 0.513 30 Q N -0.227 119.698 119.800 0.207 0.000 2.079 30 Q HA -0.074 4.321 4.340 0.093 0.000 0.200 30 Q C 2.772 178.806 176.000 0.058 0.000 0.974 30 Q CA 1.219 57.081 55.803 0.098 0.000 0.840 30 Q CB 0.120 28.885 28.738 0.046 0.000 0.898 30 Q HN 0.415 nan 8.270 nan 0.000 0.430 31 L N 0.557 121.795 121.223 0.025 0.000 2.027 31 L HA -0.190 4.205 4.340 0.093 0.000 0.206 31 L C 2.191 179.041 176.870 -0.033 0.000 1.074 31 L CA 1.316 56.126 54.840 -0.050 0.000 0.745 31 L CB -0.503 41.452 42.059 -0.174 0.000 0.898 31 L HN 0.200 nan 8.230 nan 0.000 0.433 32 E N 0.356 120.550 120.200 -0.010 0.000 2.038 32 E HA -0.222 4.184 4.350 0.093 0.000 0.195 32 E C 2.003 178.614 176.600 0.019 0.000 1.000 32 E CA 1.502 57.895 56.400 -0.011 0.000 0.803 32 E CB -0.199 29.479 29.700 -0.037 0.000 0.750 32 E HN 0.425 nan 8.360 nan 0.000 0.448 33 N N 0.576 119.324 118.700 0.080 0.000 2.166 33 N HA -0.148 4.648 4.740 0.093 0.000 0.186 33 N C 1.622 177.155 175.510 0.037 0.000 1.019 33 N CA 0.809 53.908 53.050 0.082 0.000 0.856 33 N CB -0.210 38.362 38.487 0.142 0.000 0.993 33 N HN 0.101 nan 8.380 nan 0.000 0.426 34 R N 0.211 120.725 120.500 0.022 0.000 2.081 34 R HA -0.056 4.340 4.340 0.093 0.000 0.235 34 R C 1.989 178.286 176.300 -0.005 0.000 1.131 34 R CA 0.818 56.920 56.100 0.004 0.000 0.960 34 R CB -0.395 29.901 30.300 -0.008 0.000 0.856 34 R HN 0.126 nan 8.270 nan 0.000 0.436 35 L N 1.359 122.574 121.223 -0.012 0.000 2.046 35 L HA -0.177 4.218 4.340 0.093 0.000 0.208 35 L C 1.358 178.221 176.870 -0.011 0.000 1.077 35 L CA 1.905 56.733 54.840 -0.019 0.000 0.747 35 L CB -0.415 41.625 42.059 -0.031 0.000 0.896 35 L HN 0.114 nan 8.230 nan 0.000 0.432 36 D N -0.340 120.058 120.400 -0.004 0.000 2.117 36 D HA -0.195 4.500 4.640 0.093 0.000 0.197 36 D C 2.142 178.443 176.300 0.002 0.000 0.987 36 D CA 1.237 55.237 54.000 -0.000 0.000 0.829 36 D CB -0.069 40.735 40.800 0.008 0.000 0.961 36 D HN 0.395 nan 8.370 nan 0.000 0.460 37 K N 0.126 120.528 120.400 0.004 0.000 2.057 37 K HA -0.036 4.340 4.320 0.093 0.000 0.206 37 K C 2.343 178.942 176.600 -0.001 0.000 1.050 37 K CA 0.482 56.770 56.287 0.003 0.000 0.935 37 K CB -0.125 32.378 32.500 0.005 0.000 0.715 37 K HN 0.141 nan 8.250 nan 0.000 0.439 38 L N 1.146 122.366 121.223 -0.005 0.000 2.056 38 L HA -0.185 4.211 4.340 0.093 0.000 0.207 38 L C 2.186 179.051 176.870 -0.007 0.000 1.078 38 L CA 1.376 56.212 54.840 -0.007 0.000 0.749 38 L CB -0.313 41.740 42.059 -0.011 0.000 0.901 38 L HN 0.216 nan 8.230 nan 0.000 0.433 39 E N -0.140 120.056 120.200 -0.007 0.000 2.107 39 E HA -0.184 4.221 4.350 0.093 0.000 0.191 39 E C 2.016 178.613 176.600 -0.005 0.000 0.982 39 E CA 0.686 57.082 56.400 -0.007 0.000 0.809 39 E CB -0.105 29.590 29.700 -0.008 0.000 0.756 39 E HN 0.393 nan 8.360 nan 0.000 0.459 40 K N 0.953 121.351 120.400 -0.003 0.000 2.147 40 K HA -0.079 4.297 4.320 0.093 0.000 0.205 40 K C 2.189 178.788 176.600 -0.002 0.000 1.049 40 K CA 0.840 57.126 56.287 -0.002 0.000 0.936 40 K CB -0.028 32.472 32.500 0.000 0.000 0.722 40 K HN 0.011 nan 8.250 nan 0.000 0.446 41 R N 0.416 120.914 120.500 -0.002 0.000 2.090 41 R HA -0.090 4.306 4.340 0.093 0.000 0.228 41 R C 2.240 178.538 176.300 -0.003 0.000 1.110 41 R CA 0.688 56.787 56.100 -0.003 0.000 0.973 41 R CB -0.253 30.045 30.300 -0.003 0.000 0.869 41 R HN 0.060 nan 8.270 nan 0.000 0.440 42 L N 0.898 122.119 121.223 -0.004 0.000 2.005 42 L HA -0.093 4.302 4.340 0.093 0.000 0.207 42 L C 1.824 178.692 176.870 -0.004 0.000 1.072 42 L CA 1.673 56.511 54.840 -0.004 0.000 0.744 42 L CB -0.523 41.533 42.059 -0.005 0.000 0.895 42 L HN 0.140 nan 8.230 nan 0.000 0.433 43 L N -0.537 120.684 121.223 -0.003 0.000 2.012 43 L HA -0.277 4.119 4.340 0.093 0.000 0.210 43 L C 2.631 179.500 176.870 -0.002 0.000 1.073 43 L CA 1.662 56.500 54.840 -0.003 0.000 0.748 43 L CB -0.726 41.331 42.059 -0.003 0.000 0.891 43 L HN 0.281 nan 8.230 nan 0.000 0.431 44 K N 0.067 120.466 120.400 -0.002 0.000 2.103 44 K HA -0.208 4.168 4.320 0.093 0.000 0.207 44 K C 2.120 178.719 176.600 -0.002 0.000 1.048 44 K CA 1.341 57.627 56.287 -0.002 0.000 0.930 44 K CB -0.278 32.222 32.500 -0.001 0.000 0.716 44 K HN 0.282 nan 8.250 nan 0.000 0.444 45 L N 1.364 122.586 121.223 -0.002 0.000 2.093 45 L HA -0.050 4.345 4.340 0.093 0.000 0.208 45 L C 1.003 177.871 176.870 -0.002 0.000 1.085 45 L CA 0.793 55.631 54.840 -0.002 0.000 0.755 45 L CB -0.011 42.046 42.059 -0.003 0.000 0.904 45 L HN 0.049 nan 8.230 nan 0.000 0.435 46 L N 0.000 121.222 121.223 -0.002 0.000 2.949 46 L HA 0.000 4.396 4.340 0.093 0.000 0.249 46 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 46 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502