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 3bc1_1_F DATA FIRST_RESID 5 DATA SEQUENCE GSPEFEEQEA IMKVLQRDAA LKRAEEERVR HLPEKIKDDQ QLKNMSGQWF DATA SEQUENCE Y 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 5 G C 0.000 174.920 174.900 0.033 0.000 0.946 5 G CA 0.000 45.025 45.100 -0.124 0.000 0.502 6 S N 0.639 116.361 115.700 0.035 0.000 2.573 6 S HA 0.341 4.828 4.470 0.029 0.000 0.277 6 S C -1.280 173.400 174.600 0.133 0.000 1.346 6 S CA 0.154 58.402 58.200 0.079 0.000 1.034 6 S CB 1.568 64.813 63.200 0.075 0.000 0.879 6 S HN 0.266 nan 8.310 nan 0.000 0.528 7 P HA -0.150 nan 4.420 nan 0.000 0.216 7 P C 1.092 178.438 177.300 0.077 0.000 1.154 7 P CA 1.549 64.691 63.100 0.070 0.000 0.865 7 P CB -0.010 31.716 31.700 0.044 0.000 0.789 8 E N -1.742 118.509 120.200 0.085 0.000 2.072 8 E HA -0.131 4.237 4.350 0.029 0.000 0.191 8 E C 1.772 178.426 176.600 0.090 0.000 0.985 8 E CA 0.792 57.234 56.400 0.071 0.000 0.801 8 E CB -1.120 28.620 29.700 0.067 0.000 0.750 8 E HN 0.240 nan 8.360 nan 0.000 0.452 9 F N 1.897 121.848 119.950 0.001 0.000 2.102 9 F HA -0.195 4.332 4.527 0.001 0.000 0.298 9 F C 1.967 177.768 175.800 0.001 0.000 1.105 9 F CA 1.403 59.404 58.000 0.001 0.000 1.239 9 F CB 0.146 39.146 39.000 0.001 0.000 0.991 9 F HN -0.082 nan 8.300 nan 0.000 0.474 10 E N 0.552 120.853 120.200 0.168 0.000 2.153 10 E HA -0.215 4.153 4.350 0.029 0.000 0.194 10 E C 2.096 178.665 176.600 -0.051 0.000 0.988 10 E CA 1.498 57.929 56.400 0.053 0.000 0.811 10 E CB -0.406 29.363 29.700 0.114 0.000 0.746 10 E HN 0.655 nan 8.360 nan 0.000 0.466 11 E N 0.443 120.624 120.200 -0.033 0.000 2.072 11 E HA -0.167 4.200 4.350 0.029 0.000 0.191 11 E C 2.160 178.707 176.600 -0.089 0.000 0.985 11 E CA 0.692 57.065 56.400 -0.044 0.000 0.801 11 E CB 0.053 29.743 29.700 -0.017 0.000 0.750 11 E HN 0.149 nan 8.360 nan 0.000 0.452 12 Q N 0.671 120.389 119.800 -0.137 0.000 2.084 12 Q HA -0.172 4.186 4.340 0.029 0.000 0.202 12 Q C 2.005 177.876 176.000 -0.216 0.000 0.978 12 Q CA 1.057 56.758 55.803 -0.170 0.000 0.844 12 Q CB -0.161 28.457 28.738 -0.199 0.000 0.898 12 Q HN 0.350 nan 8.270 nan 0.000 0.426 13 E N 0.600 120.606 120.200 -0.322 0.000 2.085 13 E HA -0.152 4.215 4.350 0.029 0.000 0.194 13 E C 1.905 178.424 176.600 -0.134 0.000 0.994 13 E CA 1.158 57.398 56.400 -0.266 0.000 0.801 13 E CB -0.133 29.388 29.700 -0.299 0.000 0.743 13 E HN 0.319 nan 8.360 nan 0.000 0.453 14 A N 1.295 124.054 122.820 -0.102 0.000 1.902 14 A HA -0.148 4.190 4.320 0.029 0.000 0.217 14 A C 2.297 179.849 177.584 -0.052 0.000 1.181 14 A CA 1.122 53.125 52.037 -0.058 0.000 0.623 14 A CB -0.624 18.352 19.000 -0.040 0.000 0.818 14 A HN 0.147 nan 8.150 nan 0.000 0.443 15 I N -0.772 119.762 120.570 -0.060 0.000 2.252 15 I HA -0.252 3.935 4.170 0.029 0.000 0.245 15 I C 2.562 178.650 176.117 -0.048 0.000 1.102 15 I CA 0.974 62.245 61.300 -0.047 0.000 1.385 15 I CB -0.319 37.654 38.000 -0.046 0.000 1.064 15 I HN 0.242 nan 8.210 nan 0.000 0.414 16 M N 0.592 120.153 119.600 -0.066 0.000 2.149 16 M HA -0.225 4.273 4.480 0.029 0.000 0.261 16 M C 2.214 178.489 176.300 -0.043 0.000 1.064 16 M CA 1.842 57.107 55.300 -0.058 0.000 1.102 16 M CB -1.029 31.523 32.600 -0.081 0.000 1.369 16 M HN 0.168 nan 8.290 nan 0.000 0.408 17 K N -0.562 119.812 120.400 -0.043 0.000 2.097 17 K HA -0.083 4.254 4.320 0.029 0.000 0.206 17 K C 2.000 178.587 176.600 -0.021 0.000 1.049 17 K CA 0.992 57.262 56.287 -0.029 0.000 0.933 17 K CB -0.138 32.346 32.500 -0.027 0.000 0.717 17 K HN 0.134 nan 8.250 nan 0.000 0.442 18 V N 1.730 121.631 119.914 -0.022 0.000 2.358 18 V HA -0.226 3.912 4.120 0.029 0.000 0.246 18 V C 2.148 178.234 176.094 -0.014 0.000 1.047 18 V CA 1.535 63.825 62.300 -0.017 0.000 1.035 18 V CB -0.415 31.398 31.823 -0.017 0.000 0.658 18 V HN 0.276 nan 8.190 nan 0.000 0.452 19 L N -0.487 120.726 121.223 -0.017 0.000 2.042 19 L HA -0.270 4.088 4.340 0.029 0.000 0.210 19 L C 2.702 179.566 176.870 -0.011 0.000 1.076 19 L CA 1.763 56.595 54.840 -0.013 0.000 0.749 19 L CB -0.693 41.356 42.059 -0.017 0.000 0.893 19 L HN 0.387 nan 8.230 nan 0.000 0.432 20 Q N -0.272 119.520 119.800 -0.013 0.000 2.084 20 Q HA -0.208 4.150 4.340 0.029 0.000 0.202 20 Q C 2.380 178.377 176.000 -0.006 0.000 0.978 20 Q CA 1.462 57.259 55.803 -0.009 0.000 0.844 20 Q CB -0.110 28.621 28.738 -0.011 0.000 0.898 20 Q HN 0.440 nan 8.270 nan 0.000 0.426 21 R N 0.441 120.937 120.500 -0.007 0.000 2.081 21 R HA -0.162 4.195 4.340 0.029 0.000 0.235 21 R C 1.941 178.239 176.300 -0.003 0.000 1.131 21 R CA 1.599 57.697 56.100 -0.004 0.000 0.960 21 R CB -0.211 30.086 30.300 -0.006 0.000 0.856 21 R HN 0.271 nan 8.270 nan 0.000 0.436 22 D N 0.322 120.720 120.400 -0.004 0.000 2.117 22 D HA -0.126 4.532 4.640 0.029 0.000 0.197 22 D C 1.803 178.104 176.300 0.002 0.000 0.987 22 D CA 1.519 55.519 54.000 -0.001 0.000 0.829 22 D CB -0.012 40.787 40.800 -0.002 0.000 0.961 22 D HN 0.229 nan 8.370 nan 0.000 0.460 23 A N 0.555 123.376 122.820 0.001 0.000 1.908 23 A HA -0.010 4.328 4.320 0.029 0.000 0.218 23 A C 2.409 179.996 177.584 0.005 0.000 1.181 23 A CA 2.367 54.406 52.037 0.003 0.000 0.627 23 A CB -1.201 17.799 19.000 0.001 0.000 0.818 23 A HN 0.337 nan 8.150 nan 0.000 0.445 24 A N -0.549 122.273 122.820 0.003 0.000 1.883 24 A HA -0.086 4.251 4.320 0.029 0.000 0.217 24 A C 2.146 179.734 177.584 0.007 0.000 1.186 24 A CA 1.875 53.915 52.037 0.005 0.000 0.624 24 A CB -0.662 18.340 19.000 0.003 0.000 0.822 24 A HN 0.698 nan 8.150 nan 0.000 0.444 25 L N -0.158 121.069 121.223 0.006 0.000 2.046 25 L HA -0.122 4.235 4.340 0.029 0.000 0.208 25 L C 2.204 179.081 176.870 0.011 0.000 1.077 25 L CA 2.213 57.057 54.840 0.008 0.000 0.747 25 L CB -0.651 41.410 42.059 0.004 0.000 0.896 25 L HN 0.357 nan 8.230 nan 0.000 0.432 26 K N -0.918 119.489 120.400 0.012 0.000 2.063 26 K HA -0.152 4.186 4.320 0.029 0.000 0.208 26 K C 2.116 178.725 176.600 0.016 0.000 1.048 26 K CA 1.401 57.698 56.287 0.016 0.000 0.928 26 K CB -0.150 32.360 32.500 0.017 0.000 0.713 26 K HN 0.316 nan 8.250 nan 0.000 0.442 27 R N 0.012 120.520 120.500 0.013 0.000 2.148 27 R HA 0.014 4.372 4.340 0.029 0.000 0.223 27 R C 2.245 178.556 176.300 0.019 0.000 1.088 27 R CA 0.959 57.067 56.100 0.013 0.000 0.985 27 R CB -0.255 30.050 30.300 0.010 0.000 0.880 27 R HN 0.176 nan 8.270 nan 0.000 0.451 28 A N 1.357 124.189 122.820 0.020 0.000 1.898 28 A HA -0.191 4.147 4.320 0.029 0.000 0.216 28 A C 2.099 179.702 177.584 0.033 0.000 1.181 28 A CA 1.534 53.587 52.037 0.027 0.000 0.620 28 A CB -0.261 18.752 19.000 0.022 0.000 0.819 28 A HN 0.229 nan 8.150 nan 0.000 0.442 29 E N 0.549 120.767 120.200 0.029 0.000 2.077 29 E HA -0.182 4.186 4.350 0.029 0.000 0.193 29 E C 1.788 178.409 176.600 0.035 0.000 0.989 29 E CA 1.819 58.239 56.400 0.034 0.000 0.800 29 E CB -0.332 29.387 29.700 0.031 0.000 0.746 29 E HN 0.702 nan 8.360 nan 0.000 0.452 30 E N -0.133 120.082 120.200 0.025 0.000 2.085 30 E HA -0.235 4.132 4.350 0.029 0.000 0.194 30 E C 1.992 178.596 176.600 0.007 0.000 0.994 30 E CA 1.331 57.738 56.400 0.012 0.000 0.801 30 E CB -0.134 29.567 29.700 0.002 0.000 0.743 30 E HN 0.224 nan 8.360 nan 0.000 0.453 31 E N 1.285 121.501 120.200 0.027 0.000 2.077 31 E HA -0.201 4.167 4.350 0.029 0.000 0.193 31 E C 1.967 178.634 176.600 0.112 0.000 0.989 31 E CA 1.278 57.710 56.400 0.053 0.000 0.800 31 E CB -0.064 29.687 29.700 0.085 0.000 0.746 31 E HN 0.073 nan 8.360 nan 0.000 0.452 32 R N -0.264 120.297 120.500 0.102 0.000 2.083 32 R HA -0.125 4.233 4.340 0.029 0.000 0.237 32 R C 2.194 178.549 176.300 0.093 0.000 1.137 32 R CA 1.754 57.924 56.100 0.117 0.000 0.951 32 R CB -0.399 29.946 30.300 0.075 0.000 0.851 32 R HN 0.181 nan 8.270 nan 0.000 0.434 33 V N 1.216 121.159 119.914 0.049 0.000 2.407 33 V HA -0.229 3.909 4.120 0.029 0.000 0.248 33 V C 2.399 178.485 176.094 -0.013 0.000 1.055 33 V CA 1.864 64.183 62.300 0.031 0.000 1.049 33 V CB -0.574 31.266 31.823 0.028 0.000 0.662 33 V HN 0.392 nan 8.190 nan 0.000 0.455 34 R N -0.767 119.683 120.500 -0.083 0.000 2.159 34 R HA -0.133 4.225 4.340 0.029 0.000 0.237 34 R C 1.928 178.059 176.300 -0.282 0.000 1.131 34 R CA 1.227 57.199 56.100 -0.213 0.000 0.982 34 R CB -0.274 29.826 30.300 -0.333 0.000 0.868 34 R HN 0.636 nan 8.270 nan 0.000 0.453 35 H N -0.279 118.799 119.070 0.014 0.000 2.551 35 H HA 0.108 4.681 4.556 0.029 0.000 0.271 35 H C 1.899 177.236 175.328 0.015 0.000 0.984 35 H CA 0.131 56.186 56.048 0.012 0.000 1.164 35 H CB 0.343 30.111 29.762 0.011 0.000 1.437 35 H HN 0.155 nan 8.280 nan 0.000 0.550 36 L N 1.030 122.309 121.223 0.094 0.000 2.042 36 L HA -0.125 4.233 4.340 0.029 0.000 0.210 36 L C -0.473 176.430 176.870 0.055 0.000 1.076 36 L CA 1.316 56.197 54.840 0.069 0.000 0.749 36 L CB -1.227 40.864 42.059 0.055 0.000 0.893 36 L HN 0.191 nan 8.230 nan 0.000 0.432 37 P HA -0.161 nan 4.420 nan 0.000 0.222 37 P C 1.011 178.336 177.300 0.042 0.000 1.147 37 P CA 1.174 64.294 63.100 0.035 0.000 0.790 37 P CB 0.020 31.732 31.700 0.021 0.000 0.780 38 E N -0.593 119.645 120.200 0.063 0.000 2.358 38 E HA -0.073 4.295 4.350 0.029 0.000 0.195 38 E C 1.536 178.163 176.600 0.045 0.000 1.010 38 E CA 0.796 57.233 56.400 0.061 0.000 0.856 38 E CB -0.082 29.675 29.700 0.094 0.000 0.795 38 E HN 0.347 nan 8.360 nan 0.000 0.504 39 K N 0.050 120.477 120.400 0.045 0.000 2.387 39 K HA 0.224 4.562 4.320 0.029 0.000 0.197 39 K C 0.753 177.369 176.600 0.027 0.000 1.127 39 K CA 0.163 56.470 56.287 0.033 0.000 0.950 39 K CB 0.873 33.395 32.500 0.036 0.000 1.017 39 K HN 0.062 nan 8.250 nan 0.000 0.519 40 I N -2.323 118.265 120.570 0.030 0.000 2.608 40 I HA 0.351 4.539 4.170 0.029 0.000 0.295 40 I C 0.040 176.171 176.117 0.023 0.000 1.049 40 I CA -0.861 60.454 61.300 0.024 0.000 1.063 40 I CB 2.420 40.435 38.000 0.025 0.000 1.248 40 I HN -0.198 nan 8.210 nan 0.000 0.424 41 K N 1.297 121.708 120.400 0.018 0.000 2.244 41 K HA 0.083 4.421 4.320 0.029 0.000 0.200 41 K C 0.298 176.908 176.600 0.017 0.000 1.052 41 K CA 0.026 56.324 56.287 0.017 0.000 0.980 41 K CB 0.143 32.651 32.500 0.014 0.000 0.838 41 K HN 0.697 nan 8.250 nan 0.000 0.481 42 D N 2.210 122.619 120.400 0.016 0.000 2.520 42 D HA -0.097 4.561 4.640 0.029 0.000 0.243 42 D C 0.216 176.528 176.300 0.021 0.000 1.160 42 D CA 0.383 54.392 54.000 0.015 0.000 0.877 42 D CB 0.845 41.652 40.800 0.011 0.000 1.150 42 D HN 0.069 nan 8.370 nan 0.000 0.494 43 D N 3.071 123.484 120.400 0.021 0.000 2.123 43 D HA -0.204 4.454 4.640 0.029 0.000 0.196 43 D C 1.581 177.901 176.300 0.034 0.000 0.992 43 D CA 1.121 55.137 54.000 0.027 0.000 0.833 43 D CB 0.116 40.931 40.800 0.024 0.000 0.954 43 D HN 0.476 nan 8.370 nan 0.000 0.455 44 Q N 0.882 120.699 119.800 0.028 0.000 2.079 44 Q HA -0.110 4.248 4.340 0.029 0.000 0.200 44 Q C 2.056 178.075 176.000 0.031 0.000 0.974 44 Q CA 1.383 57.205 55.803 0.031 0.000 0.840 44 Q CB -0.215 28.533 28.738 0.016 0.000 0.898 44 Q HN 0.325 nan 8.270 nan 0.000 0.430 45 Q N -0.441 119.372 119.800 0.021 0.000 2.096 45 Q HA -0.170 4.188 4.340 0.029 0.000 0.204 45 Q C 2.138 178.164 176.000 0.043 0.000 0.982 45 Q CA 1.538 57.354 55.803 0.021 0.000 0.850 45 Q CB -0.187 28.560 28.738 0.015 0.000 0.901 45 Q HN 0.392 nan 8.270 nan 0.000 0.422 46 L N 0.580 121.832 121.223 0.047 0.000 2.017 46 L HA -0.230 4.128 4.340 0.029 0.000 0.208 46 L C 2.390 179.313 176.870 0.088 0.000 1.073 46 L CA 1.283 56.158 54.840 0.059 0.000 0.745 46 L CB -0.362 41.725 42.059 0.047 0.000 0.894 46 L HN 0.162 nan 8.230 nan 0.000 0.432 47 K N -0.215 120.243 120.400 0.096 0.000 2.057 47 K HA -0.155 4.182 4.320 0.029 0.000 0.207 47 K C 1.875 178.612 176.600 0.228 0.000 1.049 47 K CA 1.432 57.805 56.287 0.144 0.000 0.931 47 K CB -0.278 32.301 32.500 0.132 0.000 0.714 47 K HN 0.326 nan 8.250 nan 0.000 0.440 48 N N 0.927 119.729 118.700 0.169 0.000 2.109 48 N HA -0.057 4.700 4.740 0.029 0.000 0.188 48 N C 1.821 177.465 175.510 0.225 0.000 1.034 48 N CA 1.301 54.452 53.050 0.168 0.000 0.846 48 N CB -0.209 38.257 38.487 -0.035 0.000 1.010 48 N HN 0.130 nan 8.380 nan 0.000 0.425 49 M N 0.540 120.219 119.600 0.133 0.000 2.229 49 M HA -0.065 4.432 4.480 0.029 0.000 0.264 49 M C 1.783 178.169 176.300 0.145 0.000 1.063 49 M CA 1.113 56.484 55.300 0.119 0.000 1.114 49 M CB -0.275 32.368 32.600 0.073 0.000 1.387 49 M HN 0.179 nan 8.290 nan 0.000 0.420 50 S N -0.655 115.137 115.700 0.154 0.000 2.561 50 S HA 0.139 4.626 4.470 0.029 0.000 0.225 50 S C 1.601 176.309 174.600 0.179 0.000 0.977 50 S CA 0.561 58.842 58.200 0.136 0.000 0.926 50 S CB -0.359 62.904 63.200 0.105 0.000 0.769 50 S HN 0.677 nan 8.310 nan 0.000 0.533 51 G N 1.091 110.054 108.800 0.272 0.000 2.159 51 G HA2 -0.371 3.606 3.960 0.029 0.000 0.256 51 G HA3 -0.371 3.606 3.960 0.029 0.000 0.256 51 G C 0.588 175.627 174.900 0.232 0.000 0.977 51 G CA 0.479 45.727 45.100 0.246 0.000 0.652 51 G HN 0.579 nan 8.290 nan 0.000 0.531 52 Q N -0.221 119.746 119.800 0.278 0.000 2.364 52 Q HA -0.049 4.309 4.340 0.029 0.000 0.207 52 Q C 2.354 178.510 176.000 0.260 0.000 0.970 52 Q CA 1.539 57.486 55.803 0.241 0.000 0.888 52 Q CB -0.290 28.547 28.738 0.166 0.000 0.951 52 Q HN 0.936 nan 8.270 nan 0.000 0.469 53 W N -0.571 120.844 121.300 0.191 0.000 2.525 53 W HA -0.140 4.537 4.660 0.029 0.000 0.259 53 W C 0.903 177.529 176.519 0.179 0.000 1.253 53 W CA -0.050 57.386 57.345 0.151 0.000 1.262 53 W CB -0.777 28.749 29.460 0.110 0.000 1.122 53 W HN 0.157 nan 8.180 nan 0.000 0.607 54 F N 1.139 120.591 119.950 -0.829 0.000 2.335 54 F HA 0.105 4.649 4.527 0.029 0.000 0.296 54 F C 0.705 176.109 175.800 -0.660 0.000 1.091 54 F CA 0.333 57.621 58.000 -1.186 0.000 1.399 54 F CB -0.606 37.435 39.000 -1.598 0.000 1.067 54 F HN -0.065 nan 8.300 nan 0.000 0.520 55 Y N 0.000 120.006 120.300 -0.490 0.000 2.660 55 Y HA 0.000 4.567 4.550 0.029 0.000 0.201 55 Y CA 0.000 57.976 58.100 -0.206 0.000 1.940 55 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 55 Y HN 0.000 nan 8.280 nan 0.000 0.758