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 1bgy_1_U DATA FIRST_RESID 46 DATA SEQUENCE KRSVLCRESL RGQAAGRPLV ASVSLNVPAS VRY 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.602 176.600 0.003 0.000 0.988 46 K CA 0.000 56.289 56.287 0.003 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 47 R N 1.914 122.417 120.500 0.004 0.000 2.437 47 R HA 0.363 4.703 4.340 -0.000 0.000 0.310 47 R C -0.871 175.432 176.300 0.004 0.000 0.955 47 R CA -0.598 55.504 56.100 0.004 0.000 0.851 47 R CB 1.633 31.936 30.300 0.004 0.000 1.161 47 R HN 0.809 nan 8.270 nan 0.000 0.446 48 S N 2.423 118.126 115.700 0.004 0.000 2.537 48 S HA 0.050 4.520 4.470 -0.000 0.000 0.286 48 S C 0.297 174.900 174.600 0.005 0.000 1.299 48 S CA -0.389 57.814 58.200 0.004 0.000 1.067 48 S CB 0.898 64.100 63.200 0.003 0.000 0.864 48 S HN 0.466 nan 8.310 nan 0.000 0.494 49 V N 3.750 123.668 119.914 0.005 0.000 2.611 49 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 49 V C 0.640 176.737 176.094 0.005 0.000 1.118 49 V CA -0.321 61.982 62.300 0.006 0.000 1.334 49 V CB 0.069 31.897 31.823 0.007 0.000 1.555 49 V HN 0.641 nan 8.190 nan 0.000 0.594 50 L N 1.371 122.597 121.223 0.004 0.000 2.162 50 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 50 L C 1.517 178.389 176.870 0.004 0.000 1.086 50 L CA 1.405 56.247 54.840 0.004 0.000 0.778 50 L CB 0.050 42.111 42.059 0.003 0.000 0.928 50 L HN 0.810 nan 8.230 nan 0.000 0.446 51 C N -1.324 117.979 119.300 0.004 0.000 2.548 51 C HA 0.356 4.816 4.460 -0.000 0.000 0.412 51 C C 2.319 177.312 174.990 0.005 0.000 1.588 51 C CA -0.308 58.713 59.018 0.004 0.000 1.861 51 C CB 0.728 28.470 27.740 0.004 0.000 1.983 51 C HN 0.633 nan 8.230 nan 0.000 0.497 52 R N 0.989 121.492 120.500 0.005 0.000 2.159 52 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 52 R C 1.758 178.063 176.300 0.007 0.000 1.131 52 R CA 2.199 58.302 56.100 0.005 0.000 0.982 52 R CB -0.873 29.430 30.300 0.005 0.000 0.868 52 R HN 0.947 nan 8.270 nan 0.000 0.453 53 E N 1.741 121.945 120.200 0.007 0.000 2.171 53 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 53 E C -0.089 176.518 176.600 0.012 0.000 0.997 53 E CA 1.100 57.505 56.400 0.009 0.000 0.810 53 E CB -0.212 29.493 29.700 0.008 0.000 0.738 53 E HN 0.283 nan 8.360 nan 0.000 0.467 54 S N 0.589 116.296 115.700 0.012 0.000 2.810 54 S HA 0.006 4.476 4.470 -0.000 0.000 0.329 54 S C 0.353 174.964 174.600 0.018 0.000 1.231 54 S CA 0.480 58.689 58.200 0.015 0.000 1.042 54 S CB 0.335 63.542 63.200 0.012 0.000 0.756 54 S HN 0.382 nan 8.310 nan 0.000 0.504 55 L N 2.084 123.322 121.223 0.026 0.000 3.447 55 L HA 0.273 4.613 4.340 -0.000 0.000 0.353 55 L C 0.091 176.994 176.870 0.055 0.000 1.338 55 L CA -0.101 54.760 54.840 0.034 0.000 0.899 55 L CB 0.243 42.321 42.059 0.032 0.000 1.332 55 L HN 0.391 nan 8.230 nan 0.000 0.608 56 R N 0.915 121.447 120.500 0.053 0.000 2.255 56 R HA 0.746 5.086 4.340 -0.000 0.000 0.326 56 R C -0.071 176.263 176.300 0.057 0.000 0.986 56 R CA -0.296 55.852 56.100 0.080 0.000 0.847 56 R CB 1.820 32.162 30.300 0.071 0.000 1.111 56 R HN 0.178 nan 8.270 nan 0.000 0.452 57 G N 2.049 110.885 108.800 0.061 0.000 2.732 57 G HA2 0.220 4.180 3.960 -0.000 0.000 0.296 57 G HA3 0.220 4.180 3.960 -0.000 0.000 0.296 57 G C -1.502 173.251 174.900 -0.245 0.000 1.448 57 G CA -0.649 44.422 45.100 -0.049 0.000 0.911 57 G HN 0.413 nan 8.290 nan 0.000 0.528 58 Q N -0.420 119.135 119.800 -0.410 0.000 2.282 58 Q HA 0.703 5.043 4.340 -0.000 0.000 0.260 58 Q C -0.437 174.988 176.000 -0.960 0.000 0.964 58 Q CA -0.766 54.418 55.803 -1.032 0.000 0.880 58 Q CB 2.523 31.043 28.738 -0.363 0.000 1.286 58 Q HN 1.221 nan 8.270 nan 0.000 0.445 59 A N 1.228 123.205 122.820 -1.405 0.000 1.957 59 A HA 0.562 4.882 4.320 -0.000 0.000 0.286 59 A C -1.451 176.102 177.584 -0.052 0.000 0.993 59 A CA -0.198 51.573 52.037 -0.443 0.000 0.961 59 A CB -0.127 18.708 19.000 -0.276 0.000 1.207 59 A HN 0.710 nan 8.150 nan 0.000 0.340 60 A N 0.952 123.865 122.820 0.154 0.000 2.392 60 A HA 0.953 5.273 4.320 -0.000 0.000 0.283 60 A C 1.245 178.886 177.584 0.096 0.000 1.197 60 A CA 0.076 52.243 52.037 0.216 0.000 0.895 60 A CB 0.387 19.546 19.000 0.266 0.000 1.400 60 A HN 1.962 nan 8.150 nan 0.000 0.461 61 G N -0.470 108.375 108.800 0.075 0.000 2.679 61 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.214 61 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.214 61 G C 1.420 176.341 174.900 0.036 0.000 1.315 61 G CA 1.371 46.497 45.100 0.044 0.000 0.836 61 G HN 0.699 nan 8.290 nan 0.000 0.580 62 R N 1.048 121.568 120.500 0.033 0.000 2.064 62 R HA 0.161 4.501 4.340 -0.000 0.000 0.221 62 R C -1.179 175.140 176.300 0.032 0.000 1.136 62 R CA -0.018 56.097 56.100 0.026 0.000 0.980 62 R CB -0.982 29.330 30.300 0.019 0.000 0.876 62 R HN 0.358 nan 8.270 nan 0.000 0.437 63 P HA 0.181 nan 4.420 nan 0.000 0.275 63 P C -1.445 175.900 177.300 0.074 0.000 1.227 63 P CA -0.158 62.971 63.100 0.048 0.000 0.781 63 P CB 1.243 32.968 31.700 0.043 0.000 0.906 64 L N 3.954 125.217 121.223 0.066 0.000 2.476 64 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 64 L C -0.535 176.377 176.870 0.071 0.000 0.965 64 L CA -0.636 54.250 54.840 0.076 0.000 0.845 64 L CB 1.712 43.792 42.059 0.035 0.000 1.259 64 L HN 0.234 nan 8.230 nan 0.000 0.403 65 V N 3.730 123.708 119.914 0.107 0.000 5.981 65 V HA -0.170 3.950 4.120 -0.000 0.000 0.233 65 V C 0.511 176.638 176.094 0.056 0.000 0.653 65 V CA 1.246 63.595 62.300 0.081 0.000 0.677 65 V CB -1.920 29.932 31.823 0.048 0.000 0.632 65 V HN 1.186 nan 8.190 nan 0.000 0.464 66 A N 2.948 125.801 122.820 0.055 0.000 2.258 66 A HA 0.770 5.090 4.320 -0.000 0.000 0.316 66 A C 0.206 177.803 177.584 0.021 0.000 1.279 66 A CA 0.200 52.255 52.037 0.031 0.000 0.876 66 A CB 1.604 20.618 19.000 0.024 0.000 1.170 66 A HN 0.901 nan 8.150 nan 0.000 0.520 67 S N 1.924 117.634 115.700 0.016 0.000 2.429 67 S HA 0.542 5.012 4.470 -0.000 0.000 0.302 67 S C -0.120 174.483 174.600 0.006 0.000 1.115 67 S CA -0.424 57.783 58.200 0.011 0.000 1.095 67 S CB 0.263 63.471 63.200 0.012 0.000 0.987 67 S HN 0.659 nan 8.310 nan 0.000 0.474 68 V N 4.110 124.025 119.914 0.002 0.000 2.617 68 V HA 0.755 4.875 4.120 -0.000 0.000 0.298 68 V C 0.170 176.264 176.094 -0.000 0.000 1.048 68 V CA -0.873 61.427 62.300 -0.001 0.000 0.964 68 V CB 1.564 33.384 31.823 -0.005 0.000 1.004 68 V HN 0.884 nan 8.190 nan 0.000 0.466 69 S N 4.689 120.389 115.700 -0.000 0.000 2.779 69 S HA 0.735 5.205 4.470 -0.000 0.000 0.293 69 S C -1.174 173.425 174.600 -0.001 0.000 1.150 69 S CA -0.632 57.568 58.200 -0.000 0.000 1.057 69 S CB 1.259 64.460 63.200 0.001 0.000 1.021 69 S HN 1.105 nan 8.310 nan 0.000 0.485 70 L N 2.782 124.004 121.223 -0.002 0.000 2.370 70 L HA 0.717 5.057 4.340 -0.000 0.000 0.266 70 L C 0.979 177.848 176.870 -0.002 0.000 1.002 70 L CA -0.351 54.488 54.840 -0.002 0.000 0.818 70 L CB 1.315 43.372 42.059 -0.004 0.000 1.325 70 L HN 0.587 nan 8.230 nan 0.000 0.418 71 N N 1.900 120.599 118.700 -0.002 0.000 2.144 71 N HA -0.207 4.532 4.740 -0.000 0.000 0.195 71 N C 0.921 176.430 175.510 -0.002 0.000 1.006 71 N CA 2.437 55.486 53.050 -0.002 0.000 0.880 71 N CB 0.014 38.500 38.487 -0.002 0.000 1.018 71 N HN 0.609 nan 8.380 nan 0.000 0.443 72 V N -0.800 119.113 119.914 -0.003 0.000 3.064 72 V HA 0.257 4.377 4.120 -0.000 0.000 0.215 72 V C -1.385 174.707 176.094 -0.003 0.000 1.167 72 V CA -0.043 62.256 62.300 -0.003 0.000 1.286 72 V CB -1.435 30.386 31.823 -0.003 0.000 1.103 72 V HN 0.100 nan 8.190 nan 0.000 0.510 73 P HA 0.534 nan 4.420 nan 0.000 0.288 73 P C -0.930 176.367 177.300 -0.005 0.000 1.291 73 P CA 0.243 63.340 63.100 -0.005 0.000 0.766 73 P CB 0.305 32.001 31.700 -0.007 0.000 1.242 74 A N -0.795 122.022 122.820 -0.005 0.000 2.583 74 A HA 0.609 4.929 4.320 -0.000 0.000 0.298 74 A C -0.723 176.858 177.584 -0.005 0.000 1.055 74 A CA 0.108 52.143 52.037 -0.004 0.000 0.714 74 A CB 0.515 19.514 19.000 -0.002 0.000 1.277 74 A HN 0.665 nan 8.150 nan 0.000 0.406 75 S N -0.277 115.421 115.700 -0.005 0.000 2.671 75 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 75 S C -1.878 172.721 174.600 -0.002 0.000 1.166 75 S CA -0.189 58.008 58.200 -0.006 0.000 0.868 75 S CB 1.035 64.227 63.200 -0.012 0.000 1.190 75 S HN 1.906 nan 8.310 nan 0.000 0.494 76 V N 2.122 122.034 119.914 -0.002 0.000 2.612 76 V HA 0.650 4.770 4.120 -0.000 0.000 0.301 76 V C -0.252 175.843 176.094 0.001 0.000 1.059 76 V CA -0.598 61.706 62.300 0.006 0.000 0.886 76 V CB 1.626 33.458 31.823 0.016 0.000 1.007 76 V HN 1.051 nan 8.190 nan 0.000 0.426 77 R N 4.193 124.694 120.500 0.002 0.000 3.307 77 R HA 0.826 5.166 4.340 -0.000 0.000 0.227 77 R C -1.081 175.258 176.300 0.064 0.000 1.645 77 R CA -0.725 55.358 56.100 -0.027 0.000 1.015 77 R CB 0.931 31.182 30.300 -0.081 0.000 1.832 77 R HN 0.570 nan 8.270 nan 0.000 0.533 78 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 78 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 78 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 78 Y HN 0.000 nan 8.280 nan 0.000 0.758