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 3lww_1_B DATA FIRST_RESID 26 DATA SEQUENCE PRLSQYKSKY SSLEQSERRR RLLELQKSKR LDYVNHARR 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.303 177.300 0.005 0.000 1.155 26 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 26 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 27 R N 0.685 121.191 120.500 0.010 0.000 4.054 27 R HA 0.215 4.556 4.340 0.001 0.000 0.227 27 R C 1.021 177.348 176.300 0.045 0.000 1.902 27 R CA -0.057 56.058 56.100 0.025 0.000 1.590 27 R CB -0.385 29.933 30.300 0.029 0.000 1.245 27 R HN 0.107 nan 8.270 nan 0.000 0.647 28 L N 0.315 121.558 121.223 0.033 0.000 2.341 28 L HA -0.037 4.304 4.340 0.001 0.000 0.214 28 L C 1.871 178.796 176.870 0.091 0.000 1.115 28 L CA 1.525 56.395 54.840 0.051 0.000 0.820 28 L CB -0.005 42.058 42.059 0.007 0.000 0.944 28 L HN 0.158 nan 8.230 nan 0.000 0.452 29 S N -2.145 113.588 115.700 0.056 0.000 2.607 29 S HA -0.046 4.424 4.470 0.001 0.000 0.224 29 S C 1.456 176.084 174.600 0.046 0.000 0.969 29 S CA 0.337 58.564 58.200 0.044 0.000 0.927 29 S CB -0.260 62.950 63.200 0.017 0.000 0.772 29 S HN 0.659 nan 8.310 nan 0.000 0.533 30 Q N -0.528 119.314 119.800 0.068 0.000 2.246 30 Q HA 0.231 4.572 4.340 0.001 0.000 0.222 30 Q C -0.610 175.441 176.000 0.085 0.000 0.851 30 Q CA -0.280 55.557 55.803 0.057 0.000 0.945 30 Q CB 0.257 29.023 28.738 0.046 0.000 1.122 30 Q HN 0.713 nan 8.270 nan 0.000 0.508 31 Y N 3.300 123.600 120.300 -0.001 0.000 2.674 31 Y HA 0.005 4.555 4.550 0.000 0.000 0.354 31 Y C -0.355 175.547 175.900 0.003 0.000 1.089 31 Y CA 0.145 58.245 58.100 0.001 0.000 1.444 31 Y CB -0.430 38.031 38.460 0.000 0.000 1.187 31 Y HN -0.021 nan 8.280 nan 0.000 0.523 32 K N 3.132 123.309 120.400 -0.373 0.000 3.372 32 K HA -0.169 4.152 4.320 0.001 0.000 0.272 32 K C -0.232 176.290 176.600 -0.130 0.000 1.037 32 K CA 0.786 56.882 56.287 -0.318 0.000 0.777 32 K CB -1.762 30.443 32.500 -0.491 0.000 1.347 32 K HN 0.747 nan 8.250 nan 0.000 0.460 33 S N 0.492 116.152 115.700 -0.065 0.000 2.481 33 S HA 0.181 4.652 4.470 0.001 0.000 0.282 33 S C 0.571 175.168 174.600 -0.006 0.000 1.243 33 S CA -0.368 57.818 58.200 -0.022 0.000 1.078 33 S CB 1.090 64.286 63.200 -0.007 0.000 0.916 33 S HN 0.277 nan 8.310 nan 0.000 0.495 34 K N 2.087 122.489 120.400 0.004 0.000 2.772 34 K HA 0.305 4.625 4.320 0.001 0.000 0.312 34 K C -0.640 176.021 176.600 0.101 0.000 0.981 34 K CA -0.673 55.640 56.287 0.043 0.000 1.289 34 K CB 0.251 32.772 32.500 0.034 0.000 1.516 34 K HN 0.704 nan 8.250 nan 0.000 0.674 35 Y N 0.477 120.770 120.300 -0.011 0.000 2.712 35 Y HA 0.163 4.713 4.550 0.001 0.000 0.287 35 Y C -0.751 175.147 175.900 -0.005 0.000 0.944 35 Y CA -0.369 57.727 58.100 -0.007 0.000 1.122 35 Y CB 1.200 39.655 38.460 -0.007 0.000 1.182 35 Y HN 0.324 nan 8.280 nan 0.000 0.632 36 S N 1.636 117.363 115.700 0.045 0.000 2.835 36 S HA 0.158 4.628 4.470 0.001 0.000 0.286 36 S C 0.124 174.710 174.600 -0.022 0.000 1.194 36 S CA -0.362 57.861 58.200 0.039 0.000 1.031 36 S CB -0.395 62.821 63.200 0.027 0.000 1.216 36 S HN 0.507 nan 8.310 nan 0.000 0.502 37 S N 5.722 121.409 115.700 -0.023 0.000 3.455 37 S HA 0.227 4.698 4.470 0.001 0.000 0.288 37 S C 0.623 175.213 174.600 -0.017 0.000 1.231 37 S CA -0.623 57.543 58.200 -0.057 0.000 1.031 37 S CB 0.196 63.368 63.200 -0.046 0.000 1.570 37 S HN 0.676 nan 8.310 nan 0.000 0.519 38 L N 1.646 122.856 121.223 -0.021 0.000 2.878 38 L HA 0.268 4.609 4.340 0.001 0.000 0.253 38 L C 1.132 177.994 176.870 -0.014 0.000 1.135 38 L CA 0.405 55.239 54.840 -0.009 0.000 0.943 38 L CB -0.226 41.832 42.059 -0.002 0.000 1.307 38 L HN 0.760 nan 8.230 nan 0.000 0.545 39 E N 0.379 120.565 120.200 -0.024 0.000 2.416 39 E HA -0.114 4.236 4.350 0.001 0.000 0.254 39 E C 0.681 177.269 176.600 -0.020 0.000 1.241 39 E CA -0.186 56.201 56.400 -0.022 0.000 0.969 39 E CB 0.196 29.878 29.700 -0.030 0.000 0.999 39 E HN 0.377 nan 8.360 nan 0.000 0.481 40 Q N 0.720 120.510 119.800 -0.016 0.000 2.045 40 Q HA -0.241 4.099 4.340 0.001 0.000 0.206 40 Q C 2.047 178.039 176.000 -0.014 0.000 0.991 40 Q CA 2.345 58.140 55.803 -0.013 0.000 0.851 40 Q CB -0.600 28.132 28.738 -0.011 0.000 0.911 40 Q HN 0.653 nan 8.270 nan 0.000 0.418 41 S N 1.478 117.167 115.700 -0.019 0.000 2.349 41 S HA -0.205 4.265 4.470 0.001 0.000 0.216 41 S C 1.810 176.399 174.600 -0.020 0.000 1.033 41 S CA 1.287 59.475 58.200 -0.019 0.000 1.021 41 S CB -0.633 62.553 63.200 -0.024 0.000 0.968 41 S HN 0.510 nan 8.310 nan 0.000 0.426 42 E N 1.100 121.282 120.200 -0.031 0.000 2.396 42 E HA -0.071 4.279 4.350 0.001 0.000 0.200 42 E C 2.328 178.922 176.600 -0.011 0.000 1.023 42 E CA 0.547 56.930 56.400 -0.028 0.000 0.857 42 E CB -0.160 29.505 29.700 -0.058 0.000 0.775 42 E HN 0.517 nan 8.360 nan 0.000 0.525 43 R N 0.264 120.758 120.500 -0.010 0.000 2.075 43 R HA -0.028 4.312 4.340 0.001 0.000 0.232 43 R C 2.126 178.426 176.300 0.000 0.000 1.126 43 R CA 1.095 57.193 56.100 -0.003 0.000 0.963 43 R CB 0.021 30.319 30.300 -0.004 0.000 0.858 43 R HN 0.082 nan 8.270 nan 0.000 0.435 44 R N -0.590 119.909 120.500 -0.002 0.000 2.206 44 R HA 0.109 4.449 4.340 0.001 0.000 0.198 44 R C 2.187 178.489 176.300 0.002 0.000 0.986 44 R CA 0.170 56.270 56.100 0.000 0.000 1.029 44 R CB 0.006 30.305 30.300 -0.002 0.000 0.966 44 R HN 0.077 nan 8.270 nan 0.000 0.487 45 R N 1.428 121.929 120.500 0.002 0.000 2.073 45 R HA 0.001 4.341 4.340 0.001 0.000 0.229 45 R C 2.054 178.361 176.300 0.011 0.000 1.120 45 R CA 1.100 57.203 56.100 0.005 0.000 0.967 45 R CB 0.114 30.416 30.300 0.003 0.000 0.862 45 R HN 0.086 nan 8.270 nan 0.000 0.436 46 R N 0.503 121.012 120.500 0.014 0.000 2.105 46 R HA -0.133 4.207 4.340 0.001 0.000 0.239 46 R C 2.254 178.564 176.300 0.016 0.000 1.135 46 R CA 1.148 57.260 56.100 0.021 0.000 0.967 46 R CB -0.401 29.916 30.300 0.028 0.000 0.861 46 R HN 0.283 nan 8.270 nan 0.000 0.442 47 L N 0.898 122.128 121.223 0.011 0.000 2.095 47 L HA -0.035 4.305 4.340 0.001 0.000 0.204 47 L C 1.948 178.822 176.870 0.007 0.000 1.080 47 L CA 1.327 56.172 54.840 0.008 0.000 0.759 47 L CB -0.478 41.583 42.059 0.004 0.000 0.914 47 L HN 0.237 nan 8.230 nan 0.000 0.439 48 L N -0.114 121.113 121.223 0.007 0.000 2.362 48 L HA -0.128 4.212 4.340 0.001 0.000 0.219 48 L C 2.433 179.309 176.870 0.010 0.000 1.134 48 L CA 0.854 55.698 54.840 0.007 0.000 0.807 48 L CB -0.118 41.945 42.059 0.006 0.000 0.927 48 L HN 0.313 nan 8.230 nan 0.000 0.447 49 E N -0.413 119.795 120.200 0.012 0.000 2.340 49 E HA -0.115 4.236 4.350 0.001 0.000 0.194 49 E C 1.986 178.595 176.600 0.016 0.000 0.996 49 E CA 0.339 56.748 56.400 0.015 0.000 0.869 49 E CB 0.247 29.957 29.700 0.018 0.000 0.835 49 E HN 0.414 nan 8.360 nan 0.000 0.493 50 L N 1.265 122.496 121.223 0.014 0.000 2.156 50 L HA -0.113 4.227 4.340 0.001 0.000 0.208 50 L C 2.106 178.983 176.870 0.011 0.000 1.095 50 L CA 1.635 56.483 54.840 0.012 0.000 0.770 50 L CB -0.201 41.863 42.059 0.009 0.000 0.914 50 L HN 0.020 nan 8.230 nan 0.000 0.439 51 Q N -0.581 119.224 119.800 0.009 0.000 2.046 51 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 51 Q C 2.185 178.196 176.000 0.020 0.000 0.975 51 Q CA 1.687 57.495 55.803 0.008 0.000 0.836 51 Q CB -0.163 28.577 28.738 0.004 0.000 0.896 51 Q HN 0.449 nan 8.270 nan 0.000 0.428 52 K N 0.216 120.629 120.400 0.022 0.000 2.152 52 K HA -0.147 4.173 4.320 0.001 0.000 0.206 52 K C 2.339 178.960 176.600 0.034 0.000 1.048 52 K CA 1.215 57.519 56.287 0.029 0.000 0.933 52 K CB -0.216 32.298 32.500 0.023 0.000 0.721 52 K HN 0.053 nan 8.250 nan 0.000 0.447 53 S N 1.458 117.175 115.700 0.029 0.000 2.343 53 S HA -0.191 4.279 4.470 0.001 0.000 0.219 53 S C 1.965 176.591 174.600 0.043 0.000 1.033 53 S CA 1.632 59.851 58.200 0.032 0.000 1.014 53 S CB -0.088 63.127 63.200 0.024 0.000 0.915 53 S HN 0.161 nan 8.310 nan 0.000 0.435 54 K N 0.823 121.246 120.400 0.038 0.000 2.281 54 K HA 0.009 4.329 4.320 0.001 0.000 0.203 54 K C 2.329 178.989 176.600 0.099 0.000 1.046 54 K CA 0.948 57.264 56.287 0.050 0.000 0.938 54 K CB -0.041 32.467 32.500 0.014 0.000 0.737 54 K HN 0.256 nan 8.250 nan 0.000 0.458 55 R N -0.295 120.259 120.500 0.090 0.000 2.060 55 R HA -0.041 4.300 4.340 0.001 0.000 0.225 55 R C 1.965 178.340 176.300 0.125 0.000 1.155 55 R CA 1.162 57.341 56.100 0.131 0.000 0.930 55 R CB -0.811 29.541 30.300 0.087 0.000 0.829 55 R HN 0.130 nan 8.270 nan 0.000 0.433 56 L N 1.873 123.142 121.223 0.077 0.000 2.351 56 L HA -0.195 4.146 4.340 0.001 0.000 0.220 56 L C 1.567 178.473 176.870 0.060 0.000 1.127 56 L CA 1.591 56.464 54.840 0.056 0.000 0.786 56 L CB -0.761 41.321 42.059 0.039 0.000 0.914 56 L HN 0.165 nan 8.230 nan 0.000 0.443 57 D N -2.191 118.259 120.400 0.082 0.000 2.154 57 D HA -0.181 4.460 4.640 0.001 0.000 0.211 57 D C 2.014 178.387 176.300 0.122 0.000 0.977 57 D CA 1.085 55.137 54.000 0.087 0.000 0.869 57 D CB -0.456 40.390 40.800 0.078 0.000 1.022 57 D HN 0.319 nan 8.370 nan 0.000 0.461 58 Y N 2.150 122.469 120.300 0.032 0.000 2.089 58 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 58 Y C 2.234 178.185 175.900 0.085 0.000 1.139 58 Y CA 1.490 59.618 58.100 0.046 0.000 1.123 58 Y CB -0.502 37.969 38.460 0.019 0.000 0.980 58 Y HN -0.230 nan 8.280 nan 0.000 0.493 59 V N 1.410 121.303 119.914 -0.035 0.000 2.278 59 V HA -0.376 3.744 4.120 0.001 0.000 0.251 59 V C 1.072 177.081 176.094 -0.141 0.000 1.062 59 V CA 2.366 64.583 62.300 -0.139 0.000 1.038 59 V CB -0.745 31.098 31.823 0.034 0.000 0.646 59 V HN 0.495 nan 8.190 nan 0.000 0.447 60 N N -0.749 117.923 118.700 -0.047 0.000 2.389 60 N HA 0.041 4.782 4.740 0.001 0.000 0.237 60 N C 1.111 176.616 175.510 -0.009 0.000 1.148 60 N CA 0.189 53.219 53.050 -0.034 0.000 0.854 60 N CB -0.134 38.350 38.487 -0.006 0.000 1.115 60 N HN 0.728 nan 8.380 nan 0.000 0.492 61 H N -0.344 118.646 119.070 -0.134 0.000 2.547 61 H HA 0.332 4.888 4.556 0.000 0.000 0.272 61 H C 1.388 176.655 175.328 -0.102 0.000 0.971 61 H CA 0.907 56.893 56.048 -0.103 0.000 1.245 61 H CB 0.470 30.166 29.762 -0.109 0.000 1.440 61 H HN 0.130 nan 8.280 nan 0.000 0.540 62 A N 0.245 122.860 122.820 -0.342 0.000 2.197 62 A HA 0.187 4.507 4.320 0.001 0.000 0.210 62 A C 2.243 179.710 177.584 -0.194 0.000 1.180 62 A CA -0.119 51.717 52.037 -0.336 0.000 0.846 62 A CB -0.193 18.657 19.000 -0.250 0.000 0.884 62 A HN 0.285 nan 8.150 nan 0.000 0.487 63 R N 0.193 120.607 120.500 -0.142 0.000 2.070 63 R HA -0.039 4.302 4.340 0.001 0.000 0.233 63 R C 0.611 176.863 176.300 -0.080 0.000 1.137 63 R CA 1.250 57.296 56.100 -0.090 0.000 0.945 63 R CB -0.057 30.205 30.300 -0.062 0.000 0.845 63 R HN 0.470 nan 8.270 nan 0.000 0.430 64 R N 0.000 120.452 120.500 -0.080 0.000 2.786 64 R HA 0.000 4.340 4.340 0.001 0.000 0.208 64 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 64 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535