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 3lqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.952 175.800 0.253 0.000 0.967 1 F CA 0.000 58.087 58.000 0.144 0.000 1.383 1 F CB 0.000 39.065 39.000 0.109 0.000 1.145 2 D N 3.649 123.915 120.400 -0.223 0.000 2.727 2 D HA 0.365 5.005 4.640 0.000 0.000 0.264 2 D C 0.410 176.470 176.300 -0.399 0.000 1.101 2 D CA -0.559 53.349 54.000 -0.154 0.000 1.122 2 D CB 0.697 41.419 40.800 -0.130 0.000 1.390 2 D HN 0.483 nan 8.370 nan 0.000 0.606 3 L N -0.221 120.688 121.223 -0.522 0.000 2.478 3 L HA 0.041 4.381 4.340 0.000 0.000 0.223 3 L C 1.542 178.303 176.870 -0.180 0.000 1.140 3 L CA 0.444 55.025 54.840 -0.431 0.000 0.842 3 L CB -0.431 41.333 42.059 -0.491 0.000 0.953 3 L HN 0.318 nan 8.230 nan 0.000 0.452 4 N N -0.283 118.304 118.700 -0.188 0.000 2.300 4 N HA -0.125 4.615 4.740 0.000 0.000 0.179 4 N C 1.102 176.541 175.510 -0.119 0.000 1.016 4 N CA 1.033 54.010 53.050 -0.123 0.000 0.876 4 N CB 0.068 38.492 38.487 -0.105 0.000 0.979 4 N HN 0.369 nan 8.380 nan 0.000 0.432 5 D N -0.069 120.200 120.400 -0.219 0.000 2.213 5 D HA -0.052 4.588 4.640 0.000 0.000 0.205 5 D C 1.440 177.687 176.300 -0.088 0.000 0.961 5 D CA 0.269 54.133 54.000 -0.226 0.000 0.853 5 D CB -0.095 40.410 40.800 -0.492 0.000 0.967 5 D HN 0.138 nan 8.370 nan 0.000 0.496 6 F N 1.469 121.267 119.950 -0.252 0.000 2.456 6 F HA -0.021 4.506 4.527 0.001 0.000 0.298 6 F C 1.929 177.757 175.800 0.047 0.000 1.104 6 F CA 0.303 58.342 58.000 0.065 0.000 1.435 6 F CB -0.008 39.124 39.000 0.220 0.000 1.078 6 F HN -0.153 nan 8.300 nan 0.000 0.546 7 L N 0.321 121.528 121.223 -0.027 0.000 2.109 7 L HA -0.071 4.269 4.340 0.000 0.000 0.207 7 L C 2.001 178.811 176.870 -0.099 0.000 1.086 7 L CA 1.758 56.545 54.840 -0.087 0.000 0.760 7 L CB -0.744 41.287 42.059 -0.048 0.000 0.910 7 L HN -0.054 nan 8.230 nan 0.000 0.437 8 E N -0.124 120.039 120.200 -0.061 0.000 2.427 8 E HA -0.033 4.317 4.350 0.000 0.000 0.196 8 E C 0.697 177.275 176.600 -0.037 0.000 1.028 8 E CA 0.228 56.606 56.400 -0.037 0.000 0.864 8 E CB -0.036 29.659 29.700 -0.007 0.000 0.813 8 E HN 0.668 nan 8.360 nan 0.000 0.514 24 V N 1.193 121.110 119.914 0.006 0.000 2.535 24 V HA 0.449 4.569 4.120 0.000 0.000 0.246 24 V C 2.890 178.988 176.094 0.007 0.000 1.045 24 V CA 2.474 64.781 62.300 0.011 0.000 1.058 24 V CB -0.525 31.308 31.823 0.015 0.000 0.689 24 V HN 0.985 nan 8.190 nan 0.000 0.461 25 L N -0.576 120.644 121.223 -0.005 0.000 2.179 25 L HA 0.359 4.699 4.340 0.000 0.000 0.208 25 L C 2.721 179.577 176.870 -0.022 0.000 1.096 25 L CA 2.304 57.131 54.840 -0.022 0.000 0.779 25 L CB -1.500 40.540 42.059 -0.031 0.000 0.922 25 L HN 0.654 nan 8.230 nan 0.000 0.443 26 V N -0.078 119.828 119.914 -0.013 0.000 2.488 26 V HA 0.233 4.353 4.120 0.000 0.000 0.246 26 V C 2.210 178.302 176.094 -0.004 0.000 1.046 26 V CA 2.116 64.409 62.300 -0.011 0.000 1.053 26 V CB -1.205 30.613 31.823 -0.008 0.000 0.679 26 V HN 0.841 nan 8.190 nan 0.000 0.458 30 A N 1.486 124.306 122.820 0.000 0.000 1.902 30 A HA -0.090 4.230 4.320 0.000 0.000 0.217 30 A C 2.092 179.679 177.584 0.004 0.000 1.181 30 A CA 1.228 53.266 52.037 0.001 0.000 0.623 30 A CB -0.577 18.425 19.000 0.003 0.000 0.818 30 A HN 0.192 nan 8.150 nan 0.000 0.443 31 I N -0.313 120.265 120.570 0.014 0.000 2.226 31 I HA -0.262 3.909 4.170 0.000 0.000 0.245 31 I C 2.180 178.300 176.117 0.006 0.000 1.100 31 I CA 1.382 62.691 61.300 0.016 0.000 1.374 31 I CB -0.302 37.718 38.000 0.034 0.000 1.057 31 I HN 0.304 nan 8.210 nan 0.000 0.413 32 I N 0.564 121.139 120.570 0.008 0.000 2.439 32 I HA -0.220 3.950 4.170 0.000 0.000 0.251 32 I C 1.869 177.973 176.117 -0.021 0.000 1.139 32 I CA 0.905 62.199 61.300 -0.010 0.000 1.438 32 I CB -0.491 37.510 38.000 0.001 0.000 1.085 32 I HN 0.260 nan 8.210 nan 0.000 0.427 33 N N 0.468 119.159 118.700 -0.015 0.000 2.453 33 N HA -0.012 4.728 4.740 0.000 0.000 0.183 33 N C 0.862 176.363 175.510 -0.016 0.000 1.041 33 N CA 0.460 53.500 53.050 -0.017 0.000 0.900 33 N CB 0.024 38.503 38.487 -0.013 0.000 0.961 33 N HN 0.188 nan 8.380 nan 0.000 0.443 39 E N 1.493 121.661 120.200 -0.052 0.000 2.106 39 E HA -0.052 4.298 4.350 0.000 0.000 0.192 39 E C 1.713 178.248 176.600 -0.108 0.000 0.984 39 E CA 0.957 57.317 56.400 -0.067 0.000 0.806 39 E CB 0.145 29.810 29.700 -0.058 0.000 0.750 39 E HN 0.154 nan 8.360 nan 0.000 0.458 40 R N 0.218 120.653 120.500 -0.109 0.000 2.090 40 R HA 0.008 4.348 4.340 0.000 0.000 0.228 40 R C 2.215 178.420 176.300 -0.159 0.000 1.110 40 R CA 1.029 57.038 56.100 -0.151 0.000 0.973 40 R CB -0.078 30.153 30.300 -0.114 0.000 0.869 40 R HN 0.065 nan 8.270 nan 0.000 0.440 41 A N 0.665 123.424 122.820 -0.102 0.000 2.016 41 A HA -0.021 4.300 4.320 0.000 0.000 0.217 41 A C 1.089 178.640 177.584 -0.055 0.000 1.162 41 A CA 0.777 52.770 52.037 -0.074 0.000 0.662 41 A CB 0.245 19.217 19.000 -0.046 0.000 0.812 41 A HN 0.059 nan 8.150 nan 0.000 0.450 42 K N -0.344 120.021 120.400 -0.058 0.000 2.827 42 K HA 0.305 4.625 4.320 0.000 0.000 0.186 42 K C -2.551 174.023 176.600 -0.042 0.000 1.093 42 K CA -1.589 54.682 56.287 -0.027 0.000 0.993 42 K CB 1.282 33.774 32.500 -0.014 0.000 1.199 42 K HN -0.014 nan 8.250 nan 0.000 0.598 43 P HA -0.220 nan 4.420 nan 0.000 0.223 43 P C 0.814 178.114 177.300 -0.000 0.000 1.144 43 P CA 0.936 63.983 63.100 -0.088 0.000 0.783 43 P CB 0.254 31.835 31.700 -0.199 0.000 0.771 44 E N 0.778 120.999 120.200 0.034 0.000 2.204 44 E HA -0.163 4.187 4.350 0.000 0.000 0.194 44 E C 1.871 178.481 176.600 0.017 0.000 0.989 44 E CA 1.119 57.542 56.400 0.038 0.000 0.824 44 E CB -1.181 28.546 29.700 0.044 0.000 0.756 44 E HN 0.403 nan 8.360 nan 0.000 0.477 45 I N -0.752 119.820 120.570 0.003 0.000 2.830 45 I HA 0.039 4.209 4.170 0.000 0.000 0.263 45 I C 1.138 177.252 176.117 -0.005 0.000 1.230 45 I CA 0.236 61.535 61.300 -0.002 0.000 1.480 45 I CB -0.384 37.612 38.000 -0.008 0.000 1.095 45 I HN -0.166 nan 8.210 nan 0.000 0.455 46 I N 3.917 124.483 120.570 -0.008 0.000 2.453 46 I HA 0.080 4.250 4.170 0.000 0.000 0.300 46 I C 0.433 176.551 176.117 0.001 0.000 1.159 46 I CA 0.290 61.585 61.300 -0.009 0.000 1.379 46 I CB -0.353 37.636 38.000 -0.018 0.000 1.460 46 I HN 0.187 nan 8.210 nan 0.000 0.601 47 K N 3.741 124.142 120.400 0.001 0.000 2.642 47 K HA 0.440 4.760 4.320 0.000 0.000 0.273 47 K C 1.396 177.998 176.600 0.003 0.000 1.029 47 K CA -0.308 55.981 56.287 0.004 0.000 1.071 47 K CB 0.012 32.513 32.500 0.003 0.000 1.451 47 K HN 0.428 nan 8.250 nan 0.000 0.559 48 G N 0.509 109.311 108.800 0.004 0.000 2.529 48 G HA2 -0.297 3.664 3.960 0.000 0.000 0.219 48 G HA3 -0.297 3.664 3.960 0.000 0.000 0.219 48 G C 1.649 176.550 174.900 0.002 0.000 1.177 48 G CA 1.774 46.876 45.100 0.003 0.000 0.773 48 G HN 0.503 nan 8.290 nan 0.000 0.573 49 S N -0.039 115.661 115.700 0.001 0.000 2.382 49 S HA -0.067 4.404 4.470 0.000 0.000 0.228 49 S C 2.494 177.093 174.600 -0.002 0.000 1.027 49 S CA 1.389 59.588 58.200 -0.000 0.000 0.991 49 S CB -0.199 63.000 63.200 -0.001 0.000 0.823 49 S HN 0.460 nan 8.310 nan 0.000 0.469 50 R N 0.518 121.016 120.500 -0.003 0.000 2.090 50 R HA 0.061 4.402 4.340 0.000 0.000 0.228 50 R C 2.477 178.774 176.300 -0.005 0.000 1.110 50 R CA 1.252 57.348 56.100 -0.006 0.000 0.973 50 R CB -0.166 30.128 30.300 -0.009 0.000 0.869 50 R HN 0.374 nan 8.270 nan 0.000 0.440 51 K N 0.282 120.681 120.400 -0.001 0.000 2.097 51 K HA -0.118 4.202 4.320 0.000 0.000 0.206 51 K C 2.150 178.752 176.600 0.003 0.000 1.049 51 K CA 1.223 57.511 56.287 0.002 0.000 0.933 51 K CB -0.027 32.476 32.500 0.006 0.000 0.717 51 K HN 0.123 nan 8.250 nan 0.000 0.442 52 R N 0.271 120.773 120.500 0.002 0.000 2.092 52 R HA -0.053 4.287 4.340 0.000 0.000 0.231 52 R C 2.446 178.746 176.300 0.001 0.000 1.119 52 R CA 0.966 57.067 56.100 0.002 0.000 0.970 52 R CB -0.124 30.177 30.300 0.002 0.000 0.864 52 R HN 0.141 nan 8.270 nan 0.000 0.440 53 R N 1.049 121.548 120.500 -0.001 0.000 2.066 53 R HA -0.079 4.261 4.340 0.000 0.000 0.232 53 R C 2.156 178.454 176.300 -0.003 0.000 1.131 53 R CA 1.335 57.433 56.100 -0.003 0.000 0.955 53 R CB -0.183 30.114 30.300 -0.005 0.000 0.851 53 R HN 0.159 nan 8.270 nan 0.000 0.432 54 I N 0.812 121.379 120.570 -0.004 0.000 2.226 54 I HA -0.237 3.933 4.170 0.000 0.000 0.245 54 I C 2.621 178.738 176.117 0.001 0.000 1.100 54 I CA 1.251 62.549 61.300 -0.003 0.000 1.374 54 I CB -0.380 37.616 38.000 -0.005 0.000 1.057 54 I HN 0.254 nan 8.210 nan 0.000 0.413 55 A N 0.845 123.667 122.820 0.003 0.000 1.858 55 A HA -0.195 4.125 4.320 0.000 0.000 0.216 55 A C 2.542 180.129 177.584 0.005 0.000 1.190 55 A CA 2.077 54.118 52.037 0.006 0.000 0.617 55 A CB -1.017 17.988 19.000 0.007 0.000 0.827 55 A HN 0.421 nan 8.150 nan 0.000 0.443 56 A N -0.773 122.049 122.820 0.003 0.000 1.930 56 A HA 0.162 4.482 4.320 0.000 0.000 0.217 56 A C 2.346 179.931 177.584 0.001 0.000 1.175 56 A CA 1.821 53.860 52.037 0.002 0.000 0.627 56 A CB -1.241 17.760 19.000 0.001 0.000 0.815 56 A HN 0.773 nan 8.150 nan 0.000 0.443 57 G N -0.385 108.415 108.800 -0.000 0.000 2.448 57 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 57 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 57 G C 1.581 176.480 174.900 -0.001 0.000 1.135 57 G CA 1.420 46.519 45.100 -0.002 0.000 0.784 57 G HN 0.862 nan 8.290 nan 0.000 0.543 58 S N -0.557 115.144 115.700 0.001 0.000 2.540 58 S HA 0.482 4.952 4.470 0.000 0.000 0.218 58 S C 1.216 175.818 174.600 0.004 0.000 0.977 58 S CA 0.625 58.827 58.200 0.003 0.000 0.918 58 S CB 0.162 63.365 63.200 0.005 0.000 0.806 58 S HN 1.449 nan 8.310 nan 0.000 0.496 62 V N 0.935 120.856 119.914 0.012 0.000 2.469 62 V HA -0.331 3.789 4.120 0.000 0.000 0.251 62 V C 2.090 178.194 176.094 0.016 0.000 1.064 62 V CA 2.624 64.931 62.300 0.013 0.000 1.066 62 V CB -0.809 31.020 31.823 0.010 0.000 0.667 62 V HN 0.785 nan 8.190 nan 0.000 0.461 63 Q N -0.153 119.657 119.800 0.016 0.000 2.170 63 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 63 Q C 1.573 177.588 176.000 0.025 0.000 0.976 63 Q CA 1.964 57.778 55.803 0.019 0.000 0.858 63 Q CB -0.446 28.302 28.738 0.017 0.000 0.907 63 Q HN 0.541 nan 8.270 nan 0.000 0.433 64 D N 0.884 121.299 120.400 0.025 0.000 2.178 64 D HA -0.083 4.557 4.640 0.000 0.000 0.202 64 D C 2.099 178.424 176.300 0.040 0.000 0.974 64 D CA 1.154 55.174 54.000 0.033 0.000 0.841 64 D CB 0.124 40.941 40.800 0.029 0.000 0.953 64 D HN 0.180 nan 8.370 nan 0.000 0.478 65 V N 1.840 121.774 119.914 0.033 0.000 2.379 65 V HA -0.177 3.943 4.120 0.000 0.000 0.245 65 V C 2.078 178.196 176.094 0.039 0.000 1.044 65 V CA 1.191 63.512 62.300 0.034 0.000 1.036 65 V CB -0.444 31.392 31.823 0.022 0.000 0.664 65 V HN 0.098 nan 8.190 nan 0.000 0.453 66 N N 0.875 119.595 118.700 0.033 0.000 2.104 66 N HA -0.192 4.548 4.740 0.000 0.000 0.190 66 N C 2.106 177.641 175.510 0.042 0.000 1.024 66 N CA 2.196 55.266 53.050 0.033 0.000 0.853 66 N CB -0.487 38.015 38.487 0.025 0.000 1.008 66 N HN 0.581 nan 8.380 nan 0.000 0.424 67 R N 1.774 122.301 120.500 0.046 0.000 2.081 67 R HA 0.047 4.387 4.340 0.000 0.000 0.235 67 R C 2.190 178.539 176.300 0.082 0.000 1.131 67 R CA 1.156 57.289 56.100 0.056 0.000 0.960 67 R CB -1.507 28.825 30.300 0.053 0.000 0.856 67 R HN 0.238 nan 8.270 nan 0.000 0.436 68 L N 0.482 121.763 121.223 0.098 0.000 2.046 68 L HA -0.020 4.321 4.340 0.000 0.000 0.208 68 L C 2.323 179.275 176.870 0.135 0.000 1.077 68 L CA 1.895 56.826 54.840 0.153 0.000 0.747 68 L CB -0.699 41.447 42.059 0.146 0.000 0.896 68 L HN 0.461 nan 8.230 nan 0.000 0.432 69 L N -0.024 121.256 121.223 0.095 0.000 2.141 69 L HA -0.208 4.132 4.340 0.000 0.000 0.209 69 L C 2.570 179.498 176.870 0.098 0.000 1.094 69 L CA 1.009 55.913 54.840 0.106 0.000 0.763 69 L CB -0.438 41.665 42.059 0.073 0.000 0.908 69 L HN 0.232 nan 8.230 nan 0.000 0.437 70 K N 0.275 120.707 120.400 0.053 0.000 2.103 70 K HA -0.134 4.186 4.320 0.000 0.000 0.204 70 K C 2.082 178.670 176.600 -0.020 0.000 1.052 70 K CA 1.326 57.622 56.287 0.014 0.000 0.945 70 K CB -0.027 32.483 32.500 0.017 0.000 0.722 70 K HN 0.222 nan 8.250 nan 0.000 0.443 71 Q N -1.094 118.717 119.800 0.018 0.000 2.167 71 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 71 Q C 1.749 177.639 176.000 -0.184 0.000 0.970 71 Q CA 1.341 57.159 55.803 0.026 0.000 0.855 71 Q CB -0.167 28.685 28.738 0.190 0.000 0.911 71 Q HN 0.360 nan 8.270 nan 0.000 0.438 72 F N 1.451 121.115 119.950 -0.477 0.000 2.163 72 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 72 F C 1.658 177.244 175.800 -0.357 0.000 1.094 72 F CA 1.611 59.095 58.000 -0.860 0.000 1.290 72 F CB -0.203 38.370 39.000 -0.712 0.000 1.017 72 F HN -0.027 nan 8.300 nan 0.000 0.483 73 D N 0.332 120.426 120.400 -0.510 0.000 2.178 73 D HA -0.126 4.514 4.640 0.000 0.000 0.201 73 D C 0.684 176.772 176.300 -0.354 0.000 0.980 73 D CA 0.862 54.596 54.000 -0.445 0.000 0.842 73 D CB -0.326 40.380 40.800 -0.157 0.000 0.948 73 D HN 0.240 nan 8.370 nan 0.000 0.472 81 K N 0.000 120.354 120.400 -0.076 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.252 56.287 -0.059 0.000 0.000 81 K CB 0.000 32.463 32.500 -0.062 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000