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 1lhe_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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.746 27.740 0.011 0.000 2.134 2 G N 1.189 110.001 108.800 0.021 0.000 2.168 2 G HA2 -0.205 3.758 3.960 0.004 0.000 0.263 2 G HA3 -0.205 3.758 3.960 0.004 0.000 0.263 2 G C -0.297 174.622 174.900 0.033 0.000 0.977 2 G CA 0.721 45.835 45.100 0.023 0.000 0.659 2 G HN 1.379 nan 8.290 nan 0.000 0.533 3 L N 0.946 122.191 121.223 0.038 0.000 2.295 3 L HA 0.476 4.818 4.340 0.004 0.000 0.281 3 L C 0.815 177.724 176.870 0.065 0.000 1.018 3 L CA -0.906 53.964 54.840 0.050 0.000 0.841 3 L CB 1.109 43.191 42.059 0.038 0.000 1.218 3 L HN 0.103 nan 8.230 nan 0.000 0.424 4 R N 3.708 124.268 120.500 0.100 0.000 2.438 4 R HA 0.179 4.522 4.340 0.004 0.000 0.287 4 R C -1.623 174.746 176.300 0.115 0.000 1.077 4 R CA -1.529 54.654 56.100 0.139 0.000 1.034 4 R CB 0.606 31.060 30.300 0.257 0.000 0.993 4 R HN 0.283 nan 8.270 nan 0.000 0.459 5 P HA -0.150 nan 4.420 nan 0.000 0.215 5 P C 0.653 177.928 177.300 -0.042 0.000 1.153 5 P CA 1.327 64.436 63.100 0.015 0.000 0.853 5 P CB 0.210 31.914 31.700 0.006 0.000 0.788 6 L N -3.774 117.386 121.223 -0.105 0.000 2.599 6 L HA 0.086 4.428 4.340 0.004 0.000 0.230 6 L C 1.118 177.568 176.870 -0.700 0.000 1.141 6 L CA 0.527 55.131 54.840 -0.393 0.000 0.877 6 L CB -0.325 41.451 42.059 -0.471 0.000 1.009 6 L HN -0.028 nan 8.230 nan 0.000 0.447 7 F N -0.926 119.027 119.950 0.004 0.000 1.981 7 F HA 0.155 4.682 4.527 0.001 0.000 0.215 7 F C 2.066 177.869 175.800 0.005 0.000 1.260 7 F CA -0.462 57.541 58.000 0.005 0.000 1.284 7 F CB -0.458 38.545 39.000 0.005 0.000 1.898 7 F HN -0.330 nan 8.300 nan 0.000 0.175 8 E N 1.367 121.701 120.200 0.223 0.000 2.086 8 E HA -0.223 4.129 4.350 0.004 0.000 0.205 8 E C 1.736 178.378 176.600 0.070 0.000 1.027 8 E CA 1.912 58.382 56.400 0.117 0.000 0.830 8 E CB -0.364 29.391 29.700 0.091 0.000 0.751 8 E HN 0.203 nan 8.360 nan 0.000 0.456 9 K N 0.248 120.681 120.400 0.055 0.000 2.281 9 K HA -0.109 4.214 4.320 0.004 0.000 0.203 9 K C 1.417 178.024 176.600 0.011 0.000 1.046 9 K CA 0.981 57.284 56.287 0.026 0.000 0.938 9 K CB -0.006 32.504 32.500 0.016 0.000 0.737 9 K HN 0.142 nan 8.250 nan 0.000 0.458 10 K N -0.209 120.194 120.400 0.005 0.000 2.358 10 K HA 0.066 4.388 4.320 0.004 0.000 0.200 10 K C 0.256 176.859 176.600 0.006 0.000 1.030 10 K CA -0.002 56.277 56.287 -0.013 0.000 1.097 10 K CB 0.729 33.196 32.500 -0.056 0.000 0.862 10 K HN -0.093 nan 8.250 nan 0.000 0.534 11 S N 1.067 116.786 115.700 0.031 0.000 3.748 11 S HA -0.128 4.344 4.470 0.004 0.000 0.329 11 S C -0.306 174.327 174.600 0.055 0.000 1.104 11 S CA 0.197 58.422 58.200 0.042 0.000 0.954 11 S CB -1.373 61.843 63.200 0.026 0.000 0.910 11 S HN 0.250 nan 8.310 nan 0.000 0.494 12 L N 1.320 122.594 121.223 0.085 0.000 2.322 12 L HA 0.600 4.942 4.340 0.004 0.000 0.281 12 L C 0.726 177.752 176.870 0.260 0.000 1.014 12 L CA -0.738 54.179 54.840 0.129 0.000 0.815 12 L CB 1.516 43.609 42.059 0.056 0.000 1.247 12 L HN 0.317 nan 8.230 nan 0.000 0.421 13 E N 1.657 121.975 120.200 0.196 0.000 2.504 13 E HA 0.619 4.972 4.350 0.004 0.000 0.253 13 E C -1.545 175.149 176.600 0.156 0.000 1.151 13 E CA -0.529 55.954 56.400 0.137 0.000 0.972 13 E CB 1.211 30.946 29.700 0.059 0.000 1.247 13 E HN 0.316 nan 8.360 nan 0.000 0.519 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