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 3aae_1_V DATA FIRST_RESID 978 DATA SEQUENCE LPSEEGRRLE HFTKLRPKRN K 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 978 L HA 0.000 nan 4.340 nan 0.000 0.249 978 L C 0.000 176.869 176.870 -0.001 0.000 1.165 978 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 978 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 979 P HA 0.372 nan 4.420 nan 0.000 0.267 979 P C -0.849 176.449 177.300 -0.002 0.000 1.201 979 P CA -0.208 62.891 63.100 -0.002 0.000 0.775 979 P CB 0.550 32.249 31.700 -0.002 0.000 0.854 980 S N 0.817 116.515 115.700 -0.003 0.000 2.498 980 S HA 0.152 4.622 4.470 -0.000 0.000 0.317 980 S C 0.870 175.467 174.600 -0.005 0.000 1.090 980 S CA -0.631 57.566 58.200 -0.004 0.000 1.089 980 S CB 0.599 63.796 63.200 -0.004 0.000 0.997 980 S HN 0.304 nan 8.310 nan 0.000 0.470 981 E N 3.434 123.631 120.200 -0.005 0.000 2.072 981 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 981 E C 1.940 178.536 176.600 -0.007 0.000 0.985 981 E CA 1.386 57.783 56.400 -0.005 0.000 0.801 981 E CB -0.119 29.579 29.700 -0.005 0.000 0.750 981 E HN 0.941 nan 8.360 nan 0.000 0.452 982 E N -0.126 120.069 120.200 -0.009 0.000 2.049 982 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 982 E C 1.339 177.933 176.600 -0.011 0.000 1.007 982 E CA 1.226 57.620 56.400 -0.011 0.000 0.809 982 E CB -0.398 29.292 29.700 -0.016 0.000 0.749 982 E HN 0.230 nan 8.360 nan 0.000 0.450 983 G N 2.084 110.878 108.800 -0.011 0.000 2.143 983 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 983 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 983 G C 0.111 175.003 174.900 -0.013 0.000 0.981 983 G CA 0.380 45.473 45.100 -0.010 0.000 0.665 983 G HN 0.541 nan 8.290 nan 0.000 0.528 984 R N -0.713 119.776 120.500 -0.019 0.000 2.651 984 R HA 0.656 4.996 4.340 -0.000 0.000 0.278 984 R C 0.570 176.848 176.300 -0.037 0.000 1.010 984 R CA -0.837 55.248 56.100 -0.025 0.000 0.896 984 R CB 1.304 31.588 30.300 -0.025 0.000 1.211 984 R HN 0.408 nan 8.270 nan 0.000 0.456 985 R N 1.177 121.650 120.500 -0.046 0.000 2.893 985 R HA 0.228 4.568 4.340 -0.000 0.000 0.279 985 R C -0.805 175.428 176.300 -0.112 0.000 1.076 985 R CA -0.498 55.562 56.100 -0.068 0.000 1.203 985 R CB 0.178 30.437 30.300 -0.069 0.000 1.137 985 R HN 0.419 nan 8.270 nan 0.000 0.541 986 L N 1.145 122.265 121.223 -0.172 0.000 2.372 986 L HA 0.238 4.578 4.340 -0.000 0.000 0.274 986 L C -0.816 175.708 176.870 -0.577 0.000 0.988 986 L CA -0.269 54.395 54.840 -0.293 0.000 0.833 986 L CB 1.722 43.651 42.059 -0.217 0.000 1.236 986 L HN 0.825 nan 8.230 nan 0.000 0.410 987 E N 1.933 121.798 120.200 -0.559 0.000 2.197 987 E HA 0.403 4.753 4.350 -0.000 0.000 0.281 987 E C -1.144 174.979 176.600 -0.794 0.000 0.995 987 E CA -0.641 55.389 56.400 -0.616 0.000 0.808 987 E CB 0.901 30.384 29.700 -0.363 0.000 1.093 987 E HN 0.535 nan 8.360 nan 0.000 0.394 988 H N 2.851 121.777 119.070 -0.240 0.000 2.724 988 H HA 0.157 4.713 4.556 -0.000 0.000 0.278 988 H C -0.377 174.916 175.328 -0.059 0.000 1.159 988 H CA -0.695 55.242 56.048 -0.185 0.000 1.254 988 H CB 0.171 29.884 29.762 -0.080 0.000 1.412 988 H HN 0.545 nan 8.280 nan 0.000 0.488 989 F N 0.983 120.977 119.950 0.074 0.000 2.307 989 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 989 F C 2.396 178.224 175.800 0.048 0.000 1.076 989 F CA 1.276 59.303 58.000 0.044 0.000 1.383 989 F CB -0.771 38.243 39.000 0.023 0.000 1.055 989 F HN 0.508 nan 8.300 nan 0.000 0.526 990 T N -2.928 111.759 114.554 0.222 0.000 3.072 990 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 990 T C 1.872 176.631 174.700 0.098 0.000 1.127 990 T CA 0.595 62.776 62.100 0.135 0.000 1.107 990 T CB -0.212 68.712 68.868 0.094 0.000 0.910 990 T HN 0.203 nan 8.240 nan 0.000 0.513 991 K N 1.061 121.528 120.400 0.111 0.000 2.026 991 K HA 0.116 4.436 4.320 -0.000 0.000 0.208 991 K C 1.562 178.204 176.600 0.071 0.000 1.048 991 K CA 1.049 57.383 56.287 0.079 0.000 0.929 991 K CB -0.342 32.211 32.500 0.088 0.000 0.713 991 K HN 0.380 nan 8.250 nan 0.000 0.439 992 L N 1.233 122.511 121.223 0.091 0.000 2.660 992 L HA 0.062 4.402 4.340 -0.000 0.000 0.238 992 L C 0.353 177.252 176.870 0.049 0.000 1.161 992 L CA -0.040 54.841 54.840 0.068 0.000 0.937 992 L CB -0.345 41.761 42.059 0.078 0.000 1.122 992 L HN 0.007 nan 8.230 nan 0.000 0.435 993 R N 1.224 121.754 120.500 0.049 0.000 2.490 993 R HA 0.292 4.632 4.340 -0.000 0.000 0.278 993 R C -2.002 174.312 176.300 0.024 0.000 1.069 993 R CA -1.890 54.230 56.100 0.033 0.000 1.080 993 R CB 0.017 30.339 30.300 0.036 0.000 1.030 993 R HN -0.126 nan 8.270 nan 0.000 0.491 994 P HA -0.058 nan 4.420 nan 0.000 0.261 994 P C -0.686 176.621 177.300 0.012 0.000 1.173 994 P CA 0.467 63.574 63.100 0.012 0.000 0.760 994 P CB 0.400 32.105 31.700 0.008 0.000 0.783 995 K N 2.978 123.385 120.400 0.011 0.000 2.126 995 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 995 K C 0.518 177.122 176.600 0.007 0.000 1.007 995 K CA -0.313 55.979 56.287 0.009 0.000 0.928 995 K CB 1.115 33.620 32.500 0.009 0.000 1.013 995 K HN 0.492 nan 8.250 nan 0.000 0.473 996 R N 1.872 122.375 120.500 0.006 0.000 2.514 996 R HA 0.206 4.546 4.340 -0.000 0.000 0.296 996 R C -1.146 175.156 176.300 0.004 0.000 1.012 996 R CA -0.556 55.546 56.100 0.005 0.000 0.897 996 R CB 0.832 31.134 30.300 0.005 0.000 1.184 996 R HN 0.464 nan 8.270 nan 0.000 0.440 997 N N 4.355 123.056 118.700 0.003 0.000 2.405 997 N HA 0.096 4.835 4.740 -0.000 0.000 0.260 997 N C -0.542 174.969 175.510 0.002 0.000 1.152 997 N CA 0.109 53.161 53.050 0.002 0.000 0.948 997 N CB 1.108 39.596 38.487 0.002 0.000 1.111 997 N HN 0.437 nan 8.380 nan 0.000 0.485 998 K N 0.000 120.401 120.400 0.002 0.000 2.780 998 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 998 K CA 0.000 56.288 56.287 0.001 0.000 0.838 998 K CB 0.000 32.501 32.500 0.001 0.000 1.064 998 K HN 0.000 nan 8.250 nan 0.000 0.543