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 2drn_1_C DATA FIRST_RESID 1 DATA SEQUENCE DLIEEAASRI VDAVIEQVKA AGAY 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 4.640 4.640 0.000 0.000 0.175 1 D C 0.000 176.300 176.300 0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 L N 0.688 121.911 121.223 0.000 0.000 2.217 2 L HA -0.049 4.291 4.340 0.000 0.000 0.211 2 L C 1.887 178.757 176.870 0.000 0.000 1.107 2 L CA 1.840 56.680 54.840 0.000 0.000 0.783 2 L CB 0.083 42.142 42.059 0.000 0.000 0.919 2 L HN 0.027 8.257 8.230 0.000 0.000 0.442 3 I N -0.987 119.583 120.570 0.000 0.000 2.264 3 I HA -0.530 3.641 4.170 0.000 0.000 0.248 3 I C 1.983 178.100 176.117 0.000 0.000 1.111 3 I CA 3.278 64.578 61.300 0.000 0.000 1.382 3 I CB -0.535 37.465 38.000 0.000 0.000 1.060 3 I HN -0.270 7.919 8.210 0.000 0.021 0.418 4 E N -2.053 118.147 120.200 0.001 0.000 2.333 4 E HA -0.309 4.042 4.350 0.001 0.000 0.198 4 E C 0.803 177.403 176.600 0.001 0.000 1.007 4 E CA 2.458 58.858 56.400 0.001 0.000 0.845 4 E CB -0.543 29.157 29.700 0.001 0.000 0.766 4 E HN 0.137 8.490 8.360 0.001 0.008 0.507 5 E N -2.003 118.198 120.200 0.001 0.000 2.127 5 E HA -0.033 4.317 4.350 0.001 0.000 0.191 5 E C 1.290 177.890 176.600 0.000 0.000 0.964 5 E CA 1.714 58.114 56.400 0.001 0.000 0.832 5 E CB 0.777 30.477 29.700 0.000 0.000 0.790 5 E HN -0.282 7.884 8.360 0.001 0.194 0.465 6 A N -0.831 121.989 122.820 0.000 0.000 1.968 6 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 6 A C 1.840 179.424 177.584 0.000 0.000 1.169 6 A CA 2.715 54.752 52.037 0.000 0.000 0.638 6 A CB -0.469 18.531 19.000 -0.000 0.000 0.812 6 A HN -0.109 8.041 8.150 0.000 0.000 0.446 7 A N -2.639 120.182 122.820 0.000 0.000 2.072 7 A HA -0.060 4.261 4.320 0.001 0.000 0.216 7 A C 1.921 179.505 177.584 0.001 0.000 1.156 7 A CA 2.589 54.626 52.037 0.001 0.000 0.701 7 A CB -0.714 18.287 19.000 0.001 0.000 0.816 7 A HN 0.470 8.496 8.150 0.000 0.124 0.458 8 S N -1.840 113.861 115.700 0.001 0.000 2.414 8 S HA -0.219 4.252 4.470 0.002 0.000 0.227 8 S C 1.733 176.334 174.600 0.001 0.000 1.022 8 S CA 3.337 61.538 58.200 0.001 0.000 0.958 8 S CB -0.040 63.160 63.200 0.001 0.000 0.797 8 S HN -0.249 7.918 8.310 0.001 0.143 0.493 9 R N 1.960 122.460 120.500 0.001 0.000 2.093 9 R HA -0.102 4.239 4.340 0.001 0.000 0.224 9 R C 1.814 178.114 176.300 0.000 0.000 1.101 9 R CA 1.557 57.658 56.100 0.001 0.000 0.979 9 R CB -0.693 29.607 30.300 0.000 0.000 0.877 9 R HN -0.790 7.480 8.270 0.001 0.000 0.441 10 I N -0.433 120.137 120.570 0.000 0.000 2.208 10 I HA -0.364 3.805 4.170 -0.001 0.000 0.245 10 I C 1.562 177.679 176.117 0.001 0.000 1.097 10 I CA 2.989 64.289 61.300 0.000 0.000 1.363 10 I CB -0.406 37.594 38.000 0.000 0.000 1.051 10 I HN -0.459 7.751 8.210 0.000 0.000 0.413 11 V N -0.138 119.777 119.914 0.001 0.000 2.343 11 V HA -0.485 3.636 4.120 0.002 0.000 0.247 11 V C 1.767 177.863 176.094 0.003 0.000 1.051 11 V CA 4.502 66.804 62.300 0.002 0.000 1.036 11 V CB -0.913 30.911 31.823 0.002 0.000 0.654 11 V HN -0.619 7.567 8.190 0.001 0.005 0.451 12 D N -1.561 118.840 120.400 0.003 0.000 2.228 12 D HA -0.301 4.342 4.640 0.005 0.000 0.203 12 D C 1.863 178.165 176.300 0.003 0.000 0.988 12 D CA 3.510 57.512 54.000 0.003 0.000 0.864 12 D CB -0.357 40.445 40.800 0.003 0.000 0.928 12 D HN -0.468 7.819 8.370 0.002 0.085 0.469 13 A N -0.601 122.219 122.820 0.001 0.000 1.874 13 A HA -0.114 4.369 4.320 -0.002 -0.164 0.214 13 A C 1.842 179.426 177.584 0.000 0.000 1.189 13 A CA 2.721 54.757 52.037 -0.001 0.000 0.615 13 A CB -0.125 18.873 19.000 -0.002 0.000 0.830 13 A HN -0.711 7.303 8.150 0.001 0.137 0.443 14 V N 0.221 120.136 119.914 0.001 0.000 2.295 14 V HA -0.392 3.728 4.120 0.002 0.000 0.246 14 V C 1.989 178.086 176.094 0.005 0.000 1.049 14 V CA 4.557 66.858 62.300 0.002 0.000 1.024 14 V CB -0.395 31.429 31.823 0.002 0.000 0.648 14 V HN -0.811 7.379 8.190 0.001 0.000 0.447 15 I N -1.037 119.536 120.570 0.006 0.000 2.493 15 I HA -0.474 3.702 4.170 0.010 0.000 0.254 15 I C 1.093 177.218 176.117 0.012 0.000 1.160 15 I CA 3.160 64.465 61.300 0.009 0.000 1.445 15 I CB 0.171 38.176 38.000 0.009 0.000 1.086 15 I HN 0.155 8.368 8.210 0.005 0.000 0.433 16 E N -1.280 118.926 120.200 0.010 0.000 2.265 16 E HA -0.357 4.003 4.350 0.017 0.000 0.196 16 E C 1.204 177.812 176.600 0.013 0.000 0.996 16 E CA 2.434 58.841 56.400 0.011 0.000 0.832 16 E CB -0.112 29.590 29.700 0.003 0.000 0.756 16 E HN -0.419 7.815 8.360 0.007 0.130 0.491 17 Q N -2.528 117.279 119.800 0.010 0.000 2.388 17 Q HA -0.043 4.304 4.340 0.012 0.000 0.204 17 Q C 2.149 178.161 176.000 0.019 0.000 0.946 17 Q CA 2.132 57.942 55.803 0.012 0.000 0.880 17 Q CB 1.791 30.532 28.738 0.004 0.000 0.997 17 Q HN -0.592 7.530 8.270 0.008 0.154 0.552 18 V N 0.339 120.262 119.914 0.016 0.000 2.469 18 V HA -0.384 3.745 4.120 0.016 0.000 0.251 18 V C 1.768 177.876 176.094 0.022 0.000 1.064 18 V CA 4.433 66.743 62.300 0.017 0.000 1.066 18 V CB -0.789 31.041 31.823 0.012 0.000 0.667 18 V HN -0.391 7.807 8.190 0.012 0.000 0.461 19 K N -1.368 119.047 120.400 0.025 0.000 2.262 19 K HA -0.078 4.256 4.320 0.025 0.000 0.200 19 K C 1.052 177.681 176.600 0.048 0.000 1.049 19 K CA 1.811 58.115 56.287 0.030 0.000 0.979 19 K CB 0.274 32.790 32.500 0.027 0.000 0.773 19 K HN -0.260 7.986 8.250 0.023 0.018 0.474 20 A N -2.043 120.813 122.820 0.059 0.000 2.251 20 A HA 0.212 4.614 4.320 0.136 0.000 0.209 20 A C 0.845 178.494 177.584 0.108 0.000 1.187 20 A CA 1.092 53.193 52.037 0.106 0.000 0.823 20 A CB -0.492 18.562 19.000 0.090 0.000 0.846 20 A HN 0.038 8.111 8.150 0.045 0.104 0.486 21 A N -1.083 121.777 122.820 0.067 0.000 1.975 21 A HA -0.002 4.358 4.320 0.066 0.000 0.215 21 A C 1.324 178.941 177.584 0.055 0.000 1.170 21 A CA 1.814 53.886 52.037 0.058 0.000 0.656 21 A CB -0.044 18.977 19.000 0.035 0.000 0.821 21 A HN -0.463 7.643 8.150 0.051 0.074 0.449 22 G N -2.349 106.477 108.800 0.043 0.000 3.939 22 G HA2 0.013 3.987 3.960 0.023 0.000 0.268 22 G HA3 0.013 3.984 3.960 0.017 0.000 0.268 22 G C -1.487 173.422 174.900 0.015 0.000 1.172 22 G CA -0.158 44.957 45.100 0.025 0.000 1.614 22 G HN 0.089 8.405 8.290 0.042 0.000 0.639 23 A N 0.924 123.758 122.820 0.025 0.000 1.461 23 A HA 0.113 4.392 4.320 -0.068 0.000 0.209 23 A C -1.316 176.212 177.584 -0.094 0.000 1.769 23 A CA 0.426 52.437 52.037 -0.044 0.000 1.456 23 A CB 0.967 19.951 19.000 -0.028 0.000 1.363 23 A HN -0.363 7.753 8.150 0.059 0.069 0.395 24 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 24 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 24 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 24 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 24 Y HN 0.000 8.427 8.280 0.245 0.000 0.758