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 3gwo_1_B DATA FIRST_RESID 12 DATA SEQUENCE LIHSLIEESQ NQQEKNEQEL LELDKWASLW NWFNITNWLW 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.893 176.870 0.039 0.000 1.165 12 L CA 0.000 54.862 54.840 0.037 0.000 0.813 12 L CB 0.000 42.073 42.059 0.023 0.000 0.961 13 I N 1.166 121.763 120.570 0.045 0.000 2.208 13 I HA -0.336 3.835 4.170 0.002 0.000 0.245 13 I C 2.340 178.488 176.117 0.051 0.000 1.097 13 I CA 1.965 63.288 61.300 0.039 0.000 1.363 13 I CB -0.544 37.480 38.000 0.039 0.000 1.051 13 I HN 0.477 nan 8.210 nan 0.000 0.413 14 H N 0.564 119.634 119.070 0.000 0.000 2.387 14 H HA -0.143 4.413 4.556 0.000 0.000 0.299 14 H C 2.357 177.685 175.328 0.000 0.000 1.090 14 H CA 1.802 57.850 56.048 0.000 0.000 1.332 14 H CB 0.311 30.073 29.762 0.000 0.000 1.386 14 H HN 0.221 nan 8.280 nan 0.000 0.516 15 S N 0.269 115.968 115.700 -0.001 0.000 2.383 15 S HA -0.092 4.379 4.470 0.002 0.000 0.227 15 S C 2.181 176.734 174.600 -0.078 0.000 1.026 15 S CA 0.642 58.817 58.200 -0.042 0.000 0.981 15 S CB -0.070 63.141 63.200 0.017 0.000 0.818 15 S HN 0.197 nan 8.310 nan 0.000 0.472 16 L N 1.323 122.515 121.223 -0.052 0.000 2.093 16 L HA 0.096 4.437 4.340 0.002 0.000 0.208 16 L C 1.961 178.791 176.870 -0.067 0.000 1.085 16 L CA 1.313 56.126 54.840 -0.045 0.000 0.755 16 L CB -1.022 41.025 42.059 -0.021 0.000 0.904 16 L HN 0.316 nan 8.230 nan 0.000 0.435 17 I N -0.809 119.703 120.570 -0.098 0.000 2.202 17 I HA -0.284 3.887 4.170 0.002 0.000 0.242 17 I C 2.504 178.542 176.117 -0.132 0.000 1.091 17 I CA 1.040 62.276 61.300 -0.106 0.000 1.368 17 I CB -0.339 37.595 38.000 -0.110 0.000 1.058 17 I HN 0.163 nan 8.210 nan 0.000 0.410 18 E N 0.348 120.420 120.200 -0.213 0.000 2.058 18 E HA -0.278 4.073 4.350 0.002 0.000 0.194 18 E C 1.990 178.536 176.600 -0.090 0.000 0.997 18 E CA 1.493 57.792 56.400 -0.168 0.000 0.801 18 E CB -0.508 29.063 29.700 -0.214 0.000 0.746 18 E HN 0.612 nan 8.360 nan 0.000 0.450 19 E N 0.099 120.254 120.200 -0.076 0.000 2.058 19 E HA -0.201 4.150 4.350 0.002 0.000 0.194 19 E C 2.330 178.908 176.600 -0.038 0.000 0.997 19 E CA 1.378 57.751 56.400 -0.046 0.000 0.801 19 E CB -0.283 29.395 29.700 -0.036 0.000 0.746 19 E HN 0.273 nan 8.360 nan 0.000 0.450 20 S N 0.499 116.174 115.700 -0.041 0.000 2.359 20 S HA -0.256 4.215 4.470 0.002 0.000 0.224 20 S C 1.980 176.563 174.600 -0.028 0.000 1.035 20 S CA 1.586 59.768 58.200 -0.031 0.000 1.018 20 S CB -0.094 63.088 63.200 -0.030 0.000 0.876 20 S HN 0.227 nan 8.310 nan 0.000 0.448 21 Q N 0.515 120.293 119.800 -0.037 0.000 2.124 21 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 21 Q C 2.058 178.044 176.000 -0.023 0.000 0.977 21 Q CA 1.707 57.492 55.803 -0.030 0.000 0.850 21 Q CB -0.335 28.381 28.738 -0.038 0.000 0.901 21 Q HN 0.695 nan 8.270 nan 0.000 0.429 22 N N -0.221 118.463 118.700 -0.027 0.000 2.166 22 N HA -0.165 4.576 4.740 0.002 0.000 0.186 22 N C 1.773 177.275 175.510 -0.014 0.000 1.019 22 N CA 0.697 53.736 53.050 -0.019 0.000 0.856 22 N CB 0.119 38.594 38.487 -0.021 0.000 0.993 22 N HN 0.209 nan 8.380 nan 0.000 0.426 23 Q N 0.949 120.741 119.800 -0.014 0.000 2.119 23 Q HA -0.116 4.225 4.340 0.002 0.000 0.201 23 Q C 1.846 177.842 176.000 -0.007 0.000 0.972 23 Q CA 1.163 56.960 55.803 -0.010 0.000 0.847 23 Q CB -0.284 28.448 28.738 -0.010 0.000 0.903 23 Q HN 0.555 nan 8.270 nan 0.000 0.433 24 Q N 0.509 120.304 119.800 -0.008 0.000 2.096 24 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 24 Q C 2.010 178.009 176.000 -0.002 0.000 0.982 24 Q CA 1.511 57.311 55.803 -0.005 0.000 0.850 24 Q CB -0.071 28.663 28.738 -0.006 0.000 0.901 24 Q HN 0.264 nan 8.270 nan 0.000 0.422 25 E N 0.967 121.164 120.200 -0.004 0.000 2.051 25 E HA -0.174 4.177 4.350 0.002 0.000 0.192 25 E C 2.031 178.631 176.600 0.000 0.000 0.991 25 E CA 1.436 57.835 56.400 -0.002 0.000 0.799 25 E CB -0.079 29.619 29.700 -0.003 0.000 0.748 25 E HN -0.048 nan 8.360 nan 0.000 0.449 26 K N 0.185 120.584 120.400 -0.001 0.000 2.113 26 K HA -0.122 4.199 4.320 0.002 0.000 0.208 26 K C 1.904 178.506 176.600 0.004 0.000 1.047 26 K CA 1.503 57.790 56.287 0.000 0.000 0.928 26 K CB -0.806 31.692 32.500 -0.003 0.000 0.716 26 K HN 0.380 nan 8.250 nan 0.000 0.446 27 N N 0.627 119.329 118.700 0.004 0.000 2.188 27 N HA -0.086 4.655 4.740 0.002 0.000 0.184 27 N C 1.767 177.283 175.510 0.011 0.000 1.018 27 N CA 1.550 54.605 53.050 0.007 0.000 0.858 27 N CB -0.302 38.189 38.487 0.006 0.000 0.989 27 N HN 0.540 nan 8.380 nan 0.000 0.426 28 E N 0.510 120.715 120.200 0.009 0.000 2.153 28 E HA -0.140 4.211 4.350 0.002 0.000 0.194 28 E C 1.782 178.390 176.600 0.014 0.000 0.988 28 E CA 0.815 57.222 56.400 0.011 0.000 0.811 28 E CB 0.042 29.747 29.700 0.008 0.000 0.746 28 E HN 0.282 nan 8.360 nan 0.000 0.466 29 Q N 0.549 120.357 119.800 0.012 0.000 2.123 29 Q HA -0.120 4.221 4.340 0.002 0.000 0.199 29 Q C 1.873 177.885 176.000 0.020 0.000 0.966 29 Q CA 1.108 56.919 55.803 0.014 0.000 0.845 29 Q CB -0.036 28.708 28.738 0.010 0.000 0.907 29 Q HN 0.422 nan 8.270 nan 0.000 0.439 30 E N 0.515 120.727 120.200 0.019 0.000 2.077 30 E HA -0.123 4.228 4.350 0.002 0.000 0.193 30 E C 2.182 178.804 176.600 0.038 0.000 0.989 30 E CA 0.623 57.038 56.400 0.026 0.000 0.800 30 E CB -0.091 29.622 29.700 0.021 0.000 0.746 30 E HN 0.217 nan 8.360 nan 0.000 0.452 31 L N 0.618 121.860 121.223 0.033 0.000 2.013 31 L HA -0.254 4.087 4.340 0.002 0.000 0.212 31 L C 2.450 179.346 176.870 0.043 0.000 1.073 31 L CA 1.111 55.973 54.840 0.037 0.000 0.753 31 L CB -0.390 41.685 42.059 0.027 0.000 0.890 31 L HN 0.213 nan 8.230 nan 0.000 0.432 32 L N -0.819 120.427 121.223 0.037 0.000 2.083 32 L HA -0.208 4.133 4.340 0.002 0.000 0.209 32 L C 2.498 179.401 176.870 0.056 0.000 1.083 32 L CA 1.230 56.093 54.840 0.040 0.000 0.752 32 L CB -0.472 41.605 42.059 0.029 0.000 0.899 32 L HN 0.298 nan 8.230 nan 0.000 0.433 33 E N -0.045 120.190 120.200 0.058 0.000 2.106 33 E HA -0.232 4.119 4.350 0.002 0.000 0.192 33 E C 2.106 178.780 176.600 0.124 0.000 0.984 33 E CA 0.916 57.363 56.400 0.077 0.000 0.806 33 E CB -0.086 29.647 29.700 0.055 0.000 0.750 33 E HN 0.284 nan 8.360 nan 0.000 0.458 34 L N 1.681 122.973 121.223 0.115 0.000 2.017 34 L HA -0.186 4.155 4.340 0.002 0.000 0.208 34 L C 1.410 178.372 176.870 0.153 0.000 1.073 34 L CA 1.966 56.897 54.840 0.152 0.000 0.745 34 L CB -0.230 41.896 42.059 0.111 0.000 0.894 34 L HN -0.068 nan 8.230 nan 0.000 0.432 35 D N -0.965 119.497 120.400 0.102 0.000 2.269 35 D HA -0.115 4.526 4.640 0.002 0.000 0.208 35 D C 2.202 178.555 176.300 0.089 0.000 0.963 35 D CA 0.751 54.800 54.000 0.081 0.000 0.864 35 D CB 0.030 40.860 40.800 0.051 0.000 0.936 35 D HN 0.244 nan 8.370 nan 0.000 0.505 36 K N -0.080 120.388 120.400 0.113 0.000 2.007 36 K HA -0.080 4.241 4.320 0.002 0.000 0.206 36 K C 1.813 178.520 176.600 0.178 0.000 1.047 36 K CA 0.684 57.042 56.287 0.118 0.000 0.937 36 K CB -0.900 31.668 32.500 0.112 0.000 0.718 36 K HN 0.500 nan 8.250 nan 0.000 0.438 37 W N 0.913 122.260 121.300 0.079 0.000 2.335 37 W HA -0.290 4.371 4.660 0.001 0.000 0.311 37 W C 2.185 178.831 176.519 0.210 0.000 1.213 37 W CA 1.695 59.111 57.345 0.119 0.000 1.274 37 W CB -0.342 29.177 29.460 0.100 0.000 1.148 37 W HN 0.356 nan 8.180 nan 0.000 0.498 38 A N 0.361 123.239 122.820 0.097 0.000 1.940 38 A HA -0.222 4.099 4.320 0.002 0.000 0.219 38 A C 2.050 179.600 177.584 -0.057 0.000 1.176 38 A CA 2.292 54.334 52.037 0.008 0.000 0.631 38 A CB -1.149 17.876 19.000 0.041 0.000 0.814 38 A HN 0.316 nan 8.150 nan 0.000 0.446 39 S N -0.249 115.443 115.700 -0.012 0.000 2.368 39 S HA -0.057 4.414 4.470 0.002 0.000 0.224 39 S C 1.809 176.426 174.600 0.029 0.000 1.029 39 S CA 1.407 59.613 58.200 0.011 0.000 0.988 39 S CB -0.405 62.811 63.200 0.028 0.000 0.838 39 S HN 0.522 nan 8.310 nan 0.000 0.462 40 L N -0.340 120.852 121.223 -0.052 0.000 2.056 40 L HA -0.080 4.261 4.340 0.002 0.000 0.207 40 L C 2.414 179.278 176.870 -0.010 0.000 1.078 40 L CA 1.012 55.824 54.840 -0.047 0.000 0.749 40 L CB -0.479 41.495 42.059 -0.140 0.000 0.901 40 L HN 0.435 nan 8.230 nan 0.000 0.433 41 W N 1.889 122.829 121.300 -0.600 0.000 2.358 41 W HA -0.236 4.425 4.660 0.001 0.000 0.303 41 W C 2.382 178.858 176.519 -0.071 0.000 1.208 41 W CA 1.835 58.922 57.345 -0.429 0.000 1.274 41 W CB -0.716 28.363 29.460 -0.635 0.000 1.138 41 W HN 0.243 nan 8.180 nan 0.000 0.515 42 N N -0.635 118.098 118.700 0.054 0.000 2.120 42 N HA -0.261 4.480 4.740 0.002 0.000 0.188 42 N C 1.712 177.274 175.510 0.086 0.000 1.024 42 N CA 2.276 55.318 53.050 -0.013 0.000 0.852 42 N CB -1.203 37.252 38.487 -0.054 0.000 1.003 42 N HN 0.230 nan 8.380 nan 0.000 0.424 43 W N 0.303 121.609 121.300 0.010 0.000 2.335 43 W HA -0.218 4.443 4.660 0.001 0.000 0.311 43 W C 1.988 178.558 176.519 0.086 0.000 1.213 43 W CA 1.627 58.995 57.345 0.037 0.000 1.274 43 W CB -0.895 28.584 29.460 0.031 0.000 1.148 43 W HN 0.145 nan 8.180 nan 0.000 0.498 44 F N 2.228 122.193 119.950 0.025 0.000 2.126 44 F HA -0.272 4.256 4.527 0.001 0.000 0.299 44 F C 2.069 177.747 175.800 -0.204 0.000 1.096 44 F CA 2.481 60.339 58.000 -0.236 0.000 1.255 44 F CB -0.963 38.096 39.000 0.098 0.000 0.997 44 F HN -0.166 nan 8.300 nan 0.000 0.479 45 N N 0.952 119.590 118.700 -0.104 0.000 2.120 45 N HA -0.165 4.576 4.740 0.002 0.000 0.188 45 N C 2.064 177.447 175.510 -0.212 0.000 1.024 45 N CA 1.903 54.845 53.050 -0.179 0.000 0.852 45 N CB -0.511 37.948 38.487 -0.046 0.000 1.003 45 N HN 0.384 nan 8.380 nan 0.000 0.424 46 I N 0.492 120.941 120.570 -0.203 0.000 2.226 46 I HA -0.225 3.946 4.170 0.002 0.000 0.245 46 I C 1.876 177.948 176.117 -0.074 0.000 1.100 46 I CA 1.081 62.312 61.300 -0.115 0.000 1.374 46 I CB -0.471 37.461 38.000 -0.113 0.000 1.057 46 I HN 0.102 nan 8.210 nan 0.000 0.413 47 T N -0.031 114.274 114.554 -0.415 0.000 2.777 47 T HA -0.174 4.177 4.350 0.002 0.000 0.266 47 T C 1.745 176.320 174.700 -0.209 0.000 1.040 47 T CA 1.445 63.294 62.100 -0.417 0.000 1.141 47 T CB -0.477 67.743 68.868 -1.080 0.000 0.868 47 T HN 0.392 nan 8.240 nan 0.000 0.444 48 N N -0.683 117.762 118.700 -0.424 0.000 2.166 48 N HA -0.144 4.597 4.740 0.002 0.000 0.186 48 N C 1.823 177.347 175.510 0.024 0.000 1.019 48 N CA 1.127 54.003 53.050 -0.290 0.000 0.856 48 N CB -0.106 38.004 38.487 -0.629 0.000 0.993 48 N HN 0.499 nan 8.380 nan 0.000 0.426 49 W N 1.782 123.001 121.300 -0.135 0.000 2.355 49 W HA -0.049 4.612 4.660 0.002 0.000 0.309 49 W C 1.860 178.411 176.519 0.054 0.000 1.206 49 W CA 0.911 58.231 57.345 -0.041 0.000 1.284 49 W CB -0.399 29.008 29.460 -0.089 0.000 1.145 49 W HN -0.004 nan 8.180 nan 0.000 0.502 50 L N -0.728 120.641 121.223 0.244 0.000 2.079 50 L HA -0.241 4.100 4.340 0.002 0.000 0.210 50 L C 2.305 179.118 176.870 -0.095 0.000 1.081 50 L CA 1.249 56.111 54.840 0.038 0.000 0.752 50 L CB -0.795 41.458 42.059 0.324 0.000 0.896 50 L HN 0.204 nan 8.230 nan 0.000 0.433 51 W N -1.719 119.504 121.300 -0.128 0.000 3.077 51 W HA 0.008 4.669 4.660 0.001 0.000 0.266 51 W C 1.292 177.755 176.519 -0.094 0.000 1.300 51 W CA -0.586 56.695 57.345 -0.107 0.000 1.586 51 W CB 0.199 29.610 29.460 -0.082 0.000 1.103 51 W HN 0.038 nan 8.180 nan 0.000 0.652 52 Y N 0.000 120.262 120.300 -0.064 0.000 0.000 52 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 52 Y CA 0.000 58.033 58.100 -0.112 0.000 0.000 52 Y CB 0.000 38.369 38.460 -0.151 0.000 0.000 52 Y HN 0.000 nan 8.280 nan 0.000 0.000