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 7kme_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 G N 1.703 110.516 108.800 0.021 0.000 2.148 2 G HA2 -0.173 3.790 3.960 0.004 0.000 0.254 2 G HA3 -0.173 3.790 3.960 0.004 0.000 0.254 2 G C -0.396 174.525 174.900 0.034 0.000 0.981 2 G CA 0.616 45.731 45.100 0.025 0.000 0.670 2 G HN 1.432 nan 8.290 nan 0.000 0.528 3 L N 0.707 121.954 121.223 0.039 0.000 2.294 3 L HA 0.506 4.849 4.340 0.004 0.000 0.283 3 L C 0.826 177.735 176.870 0.066 0.000 1.015 3 L CA -0.923 53.948 54.840 0.051 0.000 0.831 3 L CB 1.328 43.411 42.059 0.039 0.000 1.217 3 L HN 0.056 nan 8.230 nan 0.000 0.420 4 R N 3.955 124.516 120.500 0.101 0.000 2.347 4 R HA 0.134 4.477 4.340 0.004 0.000 0.304 4 R C -1.416 174.949 176.300 0.108 0.000 1.072 4 R CA -1.556 54.627 56.100 0.139 0.000 0.980 4 R CB 0.678 31.136 30.300 0.263 0.000 0.986 4 R HN 0.330 nan 8.270 nan 0.000 0.448 5 P HA -0.205 nan 4.420 nan 0.000 0.216 5 P C 0.656 177.930 177.300 -0.043 0.000 1.154 5 P CA 1.224 64.331 63.100 0.012 0.000 0.865 5 P CB 0.233 31.936 31.700 0.005 0.000 0.789 6 L N -3.862 117.304 121.223 -0.094 0.000 2.592 6 L HA 0.211 4.553 4.340 0.004 0.000 0.227 6 L C 1.532 178.011 176.870 -0.652 0.000 1.127 6 L CA 0.818 55.444 54.840 -0.358 0.000 0.884 6 L CB -1.083 40.682 42.059 -0.489 0.000 1.065 6 L HN -0.112 nan 8.230 nan 0.000 0.457 7 F N -1.044 118.909 119.950 0.005 0.000 2.199 7 F HA 0.137 4.664 4.527 0.001 0.000 0.244 7 F C 2.182 177.986 175.800 0.006 0.000 1.027 7 F CA -0.034 57.969 58.000 0.005 0.000 1.207 7 F CB -0.182 38.822 39.000 0.006 0.000 1.500 7 F HN -0.183 nan 8.300 nan 0.000 0.622 8 E N 1.005 121.333 120.200 0.214 0.000 2.077 8 E HA -0.141 4.212 4.350 0.004 0.000 0.193 8 E C 1.833 178.472 176.600 0.066 0.000 0.989 8 E CA 1.354 57.824 56.400 0.117 0.000 0.800 8 E CB -0.197 29.560 29.700 0.094 0.000 0.746 8 E HN 0.197 nan 8.360 nan 0.000 0.452 9 K N 0.295 120.725 120.400 0.051 0.000 2.209 9 K HA -0.107 4.216 4.320 0.004 0.000 0.204 9 K C 1.245 177.849 176.600 0.006 0.000 1.048 9 K CA 1.044 57.344 56.287 0.022 0.000 0.940 9 K CB 0.014 32.522 32.500 0.014 0.000 0.729 9 K HN 0.049 nan 8.250 nan 0.000 0.451 10 K N -0.135 120.262 120.400 -0.005 0.000 2.373 10 K HA 0.103 4.426 4.320 0.004 0.000 0.202 10 K C 0.336 176.937 176.600 0.002 0.000 1.025 10 K CA 0.001 56.277 56.287 -0.018 0.000 1.115 10 K CB 0.924 33.390 32.500 -0.057 0.000 0.858 10 K HN -0.111 nan 8.250 nan 0.000 0.525 11 S N 0.840 116.556 115.700 0.027 0.000 3.672 11 S HA -0.136 4.337 4.470 0.004 0.000 0.319 11 S C -0.147 174.487 174.600 0.056 0.000 1.151 11 S CA 0.195 58.420 58.200 0.042 0.000 0.911 11 S CB -1.364 61.852 63.200 0.026 0.000 0.939 11 S HN 0.289 nan 8.310 nan 0.000 0.524 12 L N 1.065 122.334 121.223 0.075 0.000 2.322 12 L HA 0.614 4.956 4.340 0.004 0.000 0.279 12 L C 0.755 177.781 176.870 0.260 0.000 1.036 12 L CA -0.585 54.322 54.840 0.112 0.000 0.807 12 L CB 1.347 43.421 42.059 0.024 0.000 1.226 12 L HN 0.319 nan 8.230 nan 0.000 0.433 13 E N 0.878 121.213 120.200 0.224 0.000 2.601 13 E HA 0.580 4.933 4.350 0.004 0.000 0.250 13 E C -1.619 175.089 176.600 0.180 0.000 1.099 13 E CA -0.456 56.048 56.400 0.174 0.000 0.968 13 E CB 1.242 30.987 29.700 0.075 0.000 1.290 13 E HN 0.352 nan 8.360 nan 0.000 0.505 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758