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 2fhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVLAGLSSSc CKWGcSKSEI SSLC 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 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 V N -0.203 119.711 119.914 0.000 0.000 2.323 2 V HA -0.273 3.850 4.120 0.005 0.000 0.244 2 V C 1.700 177.795 176.094 0.002 0.000 1.041 2 V CA 2.689 64.991 62.300 0.003 0.000 1.025 2 V CB 0.151 31.977 31.823 0.004 0.000 0.656 2 V HN 0.140 8.329 8.190 -0.000 0.000 0.451 3 L N -1.381 119.842 121.223 -0.000 0.000 2.023 3 L HA -0.380 3.961 4.340 0.002 0.000 0.205 3 L C 1.872 178.738 176.870 -0.007 0.000 1.073 3 L CA 2.613 57.452 54.840 -0.001 0.000 0.745 3 L CB -0.873 41.185 42.059 -0.002 0.000 0.900 3 L HN -0.009 8.358 8.230 -0.001 -0.138 0.435 4 A N -1.775 121.039 122.820 -0.010 0.000 1.940 4 A HA -0.266 4.042 4.320 -0.020 0.000 0.219 4 A C 2.089 179.660 177.584 -0.023 0.000 1.176 4 A CA 3.407 55.433 52.037 -0.018 0.000 0.631 4 A CB -1.081 17.908 19.000 -0.018 0.000 0.814 4 A HN 0.533 9.264 8.150 -0.008 -0.586 0.446 5 G N -1.075 107.716 108.800 -0.015 0.000 2.421 5 G HA2 -0.270 3.676 3.960 -0.023 0.000 0.216 5 G HA3 -0.270 3.768 3.960 -0.004 -0.081 0.216 5 G C 1.178 176.071 174.900 -0.012 0.000 1.171 5 G CA 1.870 46.961 45.100 -0.014 0.000 0.775 5 G HN -0.256 7.908 8.290 -0.009 0.120 0.543 6 L N 1.043 122.266 121.223 -0.000 0.000 2.072 6 L HA -0.183 4.172 4.340 0.025 0.000 0.205 6 L C 1.371 178.239 176.870 -0.004 0.000 1.079 6 L CA 1.805 56.651 54.840 0.011 0.000 0.752 6 L CB -0.288 41.782 42.059 0.018 0.000 0.906 6 L HN -0.422 7.735 8.230 0.001 0.073 0.436 7 S N -0.633 115.059 115.700 -0.014 0.000 2.374 7 S HA -0.497 3.964 4.470 -0.015 0.000 0.227 7 S C 2.274 176.843 174.600 -0.052 0.000 1.037 7 S CA 4.082 62.267 58.200 -0.025 0.000 1.024 7 S CB -0.500 62.686 63.200 -0.024 0.000 0.861 7 S HN 0.786 8.970 8.310 -0.012 0.119 0.456 8 S N 1.436 117.092 115.700 -0.072 0.000 2.370 8 S HA -0.291 4.105 4.470 -0.123 0.000 0.226 8 S C 2.018 176.496 174.600 -0.202 0.000 1.033 8 S CA 4.162 62.285 58.200 -0.128 0.000 1.011 8 S CB -0.393 62.730 63.200 -0.128 0.000 0.852 8 S HN 0.140 8.406 8.310 -0.056 0.010 0.457 9 S N 3.737 119.344 115.700 -0.155 0.000 2.387 9 S HA -0.174 4.017 4.470 -0.465 0.000 0.226 9 S C 2.013 176.599 174.600 -0.024 0.000 1.026 9 S CA 3.811 61.922 58.200 -0.149 0.000 0.972 9 S CB -0.191 63.056 63.200 0.078 0.000 0.814 9 S HN -0.698 7.475 8.310 -0.087 0.085 0.477 10 c N 2.310 120.911 118.600 0.002 0.000 2.425 10 c HA -0.211 4.446 4.570 0.071 -0.044 0.277 10 c C 2.237 176.329 174.090 0.003 0.000 1.280 10 c CA 3.523 59.869 56.329 0.028 0.000 1.744 10 c CB -2.367 40.154 42.510 0.017 0.000 1.989 10 c HN 0.614 8.656 8.230 -0.010 0.182 0.491 11 C N -0.236 119.035 119.300 -0.048 0.000 2.505 11 C HA -0.164 4.280 4.460 -0.027 0.000 0.279 11 C C 1.610 176.545 174.990 -0.092 0.000 1.316 11 C CA 2.900 61.883 59.018 -0.057 0.000 1.720 11 C CB -1.129 26.570 27.740 -0.068 0.000 2.050 11 C HN 0.382 8.561 8.230 -0.067 0.011 0.493 12 K N -0.394 119.881 120.400 -0.208 0.000 2.001 12 K HA -0.211 3.955 4.320 -0.258 0.000 0.208 12 K C 1.287 177.744 176.600 -0.239 0.000 1.048 12 K CA 2.995 59.062 56.287 -0.367 0.000 0.932 12 K CB 0.435 32.462 32.500 -0.788 0.000 0.715 12 K HN -0.185 7.818 8.250 -0.231 0.108 0.437 13 W N -4.826 116.474 121.300 -0.000 0.000 3.227 13 W HA 0.177 4.837 4.660 -0.000 0.000 0.246 13 W C 0.393 176.912 176.519 -0.000 0.000 1.007 13 W CA 0.738 58.083 57.345 -0.000 0.000 1.925 13 W CB 1.746 31.206 29.460 -0.000 0.000 1.062 13 W HN 0.172 8.167 8.180 -0.107 0.121 0.649 14 G N -2.428 106.517 108.800 0.243 0.000 2.359 14 G HA2 -0.158 4.042 3.960 0.090 0.000 0.314 14 G HA3 -0.158 3.876 3.960 0.123 0.000 0.314 14 G C -2.325 172.650 174.900 0.125 0.000 1.364 14 G CA -0.174 45.008 45.100 0.137 0.000 0.978 14 G HN -0.062 8.284 8.290 0.267 0.105 0.615 15 c N 0.212 118.859 118.600 0.079 0.000 2.985 15 c HA 0.261 4.877 4.570 0.076 0.000 0.314 15 c C -1.235 172.881 174.090 0.043 0.000 1.215 15 c CA -1.254 55.113 56.329 0.064 0.000 1.414 15 c CB 3.478 46.020 42.510 0.053 0.000 1.842 15 c HN 0.268 8.536 8.230 0.064 0.000 0.477 16 S N 2.021 117.742 115.700 0.036 0.000 2.672 16 S HA 0.340 4.824 4.470 0.024 0.000 0.276 16 S C 0.236 174.848 174.600 0.021 0.000 1.207 16 S CA -0.795 57.420 58.200 0.025 0.000 1.002 16 S CB 1.331 64.543 63.200 0.019 0.000 0.998 16 S HN 0.791 9.523 8.310 0.039 -0.398 0.542 17 K N 2.830 123.239 120.400 0.016 0.000 2.113 17 K HA -0.379 3.949 4.320 0.013 0.000 0.208 17 K C 1.633 178.240 176.600 0.013 0.000 1.047 17 K CA 3.979 60.274 56.287 0.013 0.000 0.928 17 K CB -0.478 32.028 32.500 0.010 0.000 0.716 17 K HN 0.598 8.856 8.250 0.015 0.000 0.446 18 S N -2.009 113.699 115.700 0.012 0.000 2.353 18 S HA -0.330 4.145 4.470 0.010 0.000 0.222 18 S C 1.889 176.497 174.600 0.014 0.000 1.035 18 S CA 3.673 61.880 58.200 0.012 0.000 1.025 18 S CB -0.882 62.324 63.200 0.010 0.000 0.902 18 S HN 0.131 8.431 8.310 0.012 0.017 0.440 19 E N 1.536 121.747 120.200 0.018 0.000 2.077 19 E HA -0.229 4.133 4.350 0.021 0.000 0.193 19 E C 1.858 178.470 176.600 0.020 0.000 0.989 19 E CA 2.843 59.257 56.400 0.022 0.000 0.800 19 E CB -0.362 29.357 29.700 0.032 0.000 0.746 19 E HN -0.497 7.875 8.360 0.020 0.000 0.452 20 I N -0.659 119.923 120.570 0.019 0.000 2.233 20 I HA -0.459 3.721 4.170 0.016 0.000 0.243 20 I C 2.131 178.255 176.117 0.012 0.000 1.093 20 I CA 3.682 64.992 61.300 0.016 0.000 1.380 20 I CB -0.015 37.994 38.000 0.015 0.000 1.067 20 I HN 0.027 8.249 8.210 0.020 0.000 0.413 21 S N 1.361 117.068 115.700 0.011 0.000 2.419 21 S HA -0.175 4.299 4.470 0.008 0.000 0.233 21 S C 2.200 176.805 174.600 0.008 0.000 1.016 21 S CA 2.684 60.889 58.200 0.009 0.000 0.974 21 S CB -0.747 62.458 63.200 0.008 0.000 0.786 21 S HN 0.544 8.743 8.310 0.012 0.118 0.492 22 S N 1.680 117.385 115.700 0.010 0.000 2.595 22 S HA -0.126 4.349 4.470 0.008 0.000 0.235 22 S C 0.644 175.249 174.600 0.009 0.000 0.974 22 S CA 2.479 60.684 58.200 0.009 0.000 0.942 22 S CB -0.463 62.743 63.200 0.011 0.000 0.766 22 S HN -0.469 7.817 8.310 0.011 0.030 0.536 23 L N -1.057 120.172 121.223 0.009 0.000 2.592 23 L HA -0.017 4.328 4.340 0.008 0.000 0.227 23 L C 0.070 176.943 176.870 0.006 0.000 1.127 23 L CA 0.068 54.912 54.840 0.007 0.000 0.884 23 L CB 0.408 42.472 42.059 0.008 0.000 1.065 23 L HN -0.430 7.599 8.230 0.009 0.206 0.457 24 C N 0.000 119.303 119.300 0.006 0.000 2.653 24 C HA 0.000 4.462 4.460 0.004 0.000 0.325 24 C CA 0.000 59.021 59.018 0.004 0.000 1.963 24 C CB 0.000 27.743 27.740 0.004 0.000 2.134 24 C HN 0.000 8.069 8.230 0.006 0.165 0.568