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_W DATA FIRST_RESID 977 DATA SEQUENCE ELPSEEGRRL EHFTKLRPKR NKKQQP 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 977 E HA 0.000 nan 4.350 nan 0.000 0.291 977 E C 0.000 176.600 176.600 -0.001 0.000 1.382 977 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 977 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 978 L N 1.574 122.796 121.223 -0.001 0.000 2.710 978 L HA 0.443 4.783 4.340 0.000 0.000 0.262 978 L C -2.524 174.346 176.870 -0.001 0.000 0.940 978 L CA -1.088 53.752 54.840 -0.001 0.000 0.944 978 L CB 1.760 43.819 42.059 -0.001 0.000 1.348 978 L HN 0.497 nan 8.230 nan 0.000 0.425 979 P HA 0.100 nan 4.420 nan 0.000 0.261 979 P C -0.742 176.557 177.300 -0.002 0.000 1.173 979 P CA 0.093 63.192 63.100 -0.002 0.000 0.760 979 P CB 0.944 32.643 31.700 -0.002 0.000 0.783 980 S N 1.104 116.802 115.700 -0.003 0.000 2.498 980 S HA 0.215 4.685 4.470 0.000 0.000 0.317 980 S C 0.618 175.215 174.600 -0.005 0.000 1.090 980 S CA -0.744 57.454 58.200 -0.004 0.000 1.089 980 S CB 0.539 63.737 63.200 -0.004 0.000 0.997 980 S HN 0.518 nan 8.310 nan 0.000 0.470 981 E N 2.972 123.169 120.200 -0.005 0.000 2.394 981 E HA 0.228 4.578 4.350 0.000 0.000 0.191 981 E C 0.601 177.196 176.600 -0.007 0.000 1.044 981 E CA -0.069 56.328 56.400 -0.006 0.000 0.939 981 E CB 0.271 29.969 29.700 -0.004 0.000 1.089 981 E HN 0.674 nan 8.360 nan 0.000 0.456 982 E N 0.864 121.058 120.200 -0.009 0.000 2.057 982 E HA 0.034 4.384 4.350 0.000 0.000 0.190 982 E C 1.590 178.182 176.600 -0.014 0.000 0.969 982 E CA 0.721 57.114 56.400 -0.013 0.000 0.812 982 E CB -0.071 29.619 29.700 -0.017 0.000 0.777 982 E HN 0.415 nan 8.360 nan 0.000 0.455 983 G N 1.892 110.684 108.800 -0.013 0.000 4.300 983 G HA2 -0.435 3.525 3.960 0.000 0.000 0.222 983 G HA3 -0.435 3.525 3.960 0.000 0.000 0.222 983 G C 0.612 175.502 174.900 -0.017 0.000 1.344 983 G CA 0.700 45.792 45.100 -0.012 0.000 1.014 983 G HN 0.307 nan 8.290 nan 0.000 0.641 984 R N 2.563 123.051 120.500 -0.020 0.000 2.538 984 R HA 0.279 4.619 4.340 0.000 0.000 0.282 984 R C 1.571 177.846 176.300 -0.041 0.000 1.009 984 R CA 0.437 56.520 56.100 -0.027 0.000 1.063 984 R CB 0.243 30.528 30.300 -0.026 0.000 0.945 984 R HN 0.778 nan 8.270 nan 0.000 0.414 985 R N 2.448 122.917 120.500 -0.052 0.000 2.919 985 R HA 0.120 4.460 4.340 0.000 0.000 0.284 985 R C -0.649 175.577 176.300 -0.122 0.000 1.104 985 R CA -0.471 55.582 56.100 -0.077 0.000 1.207 985 R CB 0.214 30.463 30.300 -0.086 0.000 1.162 985 R HN 0.295 nan 8.270 nan 0.000 0.561 986 L N 1.277 122.393 121.223 -0.178 0.000 2.319 986 L HA 0.239 4.579 4.340 0.000 0.000 0.281 986 L C -0.696 175.815 176.870 -0.598 0.000 1.005 986 L CA -0.204 54.456 54.840 -0.299 0.000 0.828 986 L CB 1.494 43.425 42.059 -0.213 0.000 1.227 986 L HN 0.811 nan 8.230 nan 0.000 0.415 987 E N 2.070 121.922 120.200 -0.580 0.000 2.197 987 E HA 0.375 4.725 4.350 0.000 0.000 0.281 987 E C -1.139 174.965 176.600 -0.826 0.000 0.995 987 E CA -0.642 55.370 56.400 -0.646 0.000 0.808 987 E CB 0.847 30.313 29.700 -0.390 0.000 1.093 987 E HN 0.530 nan 8.360 nan 0.000 0.394 988 H N 2.799 121.714 119.070 -0.258 0.000 2.724 988 H HA 0.156 4.712 4.556 0.000 0.000 0.278 988 H C -0.386 174.897 175.328 -0.074 0.000 1.159 988 H CA -0.691 55.239 56.048 -0.197 0.000 1.254 988 H CB 0.177 29.887 29.762 -0.086 0.000 1.412 988 H HN 0.547 nan 8.280 nan 0.000 0.488 989 F N 0.967 120.962 119.950 0.074 0.000 2.333 989 F HA -0.166 4.361 4.527 0.000 0.000 0.300 989 F C 2.388 178.217 175.800 0.048 0.000 1.083 989 F CA 1.232 59.258 58.000 0.044 0.000 1.395 989 F CB -0.713 38.301 39.000 0.024 0.000 1.056 989 F HN 0.510 nan 8.300 nan 0.000 0.529 990 T N -3.006 111.683 114.554 0.226 0.000 3.072 990 T HA -0.080 4.270 4.350 0.000 0.000 0.266 990 T C 1.870 176.630 174.700 0.100 0.000 1.127 990 T CA 0.567 62.750 62.100 0.137 0.000 1.107 990 T CB -0.209 68.716 68.868 0.095 0.000 0.910 990 T HN 0.198 nan 8.240 nan 0.000 0.513 991 K N 1.028 121.495 120.400 0.113 0.000 2.057 991 K HA 0.123 4.443 4.320 0.000 0.000 0.206 991 K C 1.523 178.166 176.600 0.072 0.000 1.050 991 K CA 1.017 57.351 56.287 0.080 0.000 0.935 991 K CB -0.321 32.231 32.500 0.088 0.000 0.715 991 K HN 0.383 nan 8.250 nan 0.000 0.439 992 L N 1.193 122.472 121.223 0.093 0.000 2.660 992 L HA 0.076 4.416 4.340 0.000 0.000 0.238 992 L C 0.345 177.245 176.870 0.050 0.000 1.161 992 L CA -0.080 54.802 54.840 0.070 0.000 0.937 992 L CB -0.302 41.805 42.059 0.081 0.000 1.122 992 L HN 0.003 nan 8.230 nan 0.000 0.435 993 R N 1.209 121.739 120.500 0.050 0.000 2.490 993 R HA 0.295 4.636 4.340 0.000 0.000 0.278 993 R C -2.006 174.309 176.300 0.024 0.000 1.069 993 R CA -1.870 54.251 56.100 0.034 0.000 1.080 993 R CB -0.004 30.318 30.300 0.037 0.000 1.030 993 R HN -0.127 nan 8.270 nan 0.000 0.491 994 P HA -0.043 nan 4.420 nan 0.000 0.261 994 P C -0.708 176.600 177.300 0.013 0.000 1.183 994 P CA 0.428 63.536 63.100 0.013 0.000 0.761 994 P CB 0.398 32.103 31.700 0.009 0.000 0.785 995 K N 3.025 123.432 120.400 0.011 0.000 2.126 995 K HA 0.337 4.657 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 -0.288 56.005 56.287 0.010 0.000 0.928 995 K CB 1.114 33.620 32.500 0.009 0.000 1.013 995 K HN 0.490 nan 8.250 nan 0.000 0.473 996 R N 1.960 122.463 120.500 0.006 0.000 2.514 996 R HA 0.211 4.551 4.340 0.000 0.000 0.296 996 R C -1.129 175.174 176.300 0.004 0.000 1.012 996 R CA -0.557 55.546 56.100 0.005 0.000 0.897 996 R CB 0.844 31.146 30.300 0.005 0.000 1.184 996 R HN 0.464 nan 8.270 nan 0.000 0.440 997 N N 4.100 122.802 118.700 0.003 0.000 2.401 997 N HA 0.096 4.836 4.740 0.000 0.000 0.255 997 N C -0.881 174.631 175.510 0.002 0.000 1.110 997 N CA 0.057 53.109 53.050 0.003 0.000 0.949 997 N CB 1.194 39.683 38.487 0.002 0.000 1.110 997 N HN 0.397 nan 8.380 nan 0.000 0.490 998 K N 1.755 122.156 120.400 0.002 0.000 2.270 998 K HA 0.153 4.473 4.320 0.000 0.000 0.276 998 K C 0.334 176.935 176.600 0.001 0.000 1.023 998 K CA -0.129 56.159 56.287 0.001 0.000 0.955 998 K CB 1.344 33.844 32.500 0.001 0.000 0.975 998 K HN 0.263 nan 8.250 nan 0.000 0.471 999 K N 2.907 123.308 120.400 0.001 0.000 3.129 999 K HA 0.074 4.394 4.320 0.000 0.000 0.241 999 K C -0.487 176.114 176.600 0.001 0.000 1.239 999 K CA -0.069 56.218 56.287 0.001 0.000 1.239 999 K CB 0.336 32.837 32.500 0.001 0.000 1.347 999 K HN 0.421 nan 8.250 nan 0.000 0.435 1000 Q N -0.136 119.664 119.800 0.000 0.000 2.848 1000 Q HA 0.107 4.447 4.340 0.000 0.000 0.288 1000 Q C -1.907 174.093 176.000 -0.000 0.000 0.907 1000 Q CA -0.616 55.187 55.803 0.000 0.000 0.792 1000 Q CB 1.192 29.930 28.738 0.000 0.000 1.534 1000 Q HN 0.005 nan 8.270 nan 0.000 0.419 1001 Q N 2.222 122.022 119.800 -0.000 0.000 2.303 1001 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 1001 Q C -1.731 174.269 176.000 -0.001 0.000 0.941 1001 Q CA -1.476 54.327 55.803 -0.001 0.000 0.931 1001 Q CB 0.524 29.262 28.738 -0.001 0.000 1.215 1001 Q HN 0.554 nan 8.270 nan 0.000 0.437 1002 P HA 0.000 nan 4.420 nan 0.000 0.216 1002 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1002 P CB 0.000 31.699 31.700 -0.002 0.000 0.726