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 1tbz_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.998 110.806 108.800 0.013 0.000 2.168 2 G HA2 -0.201 3.761 3.960 0.004 0.000 0.263 2 G HA3 -0.201 3.761 3.960 0.004 0.000 0.263 2 G C -0.313 174.600 174.900 0.021 0.000 0.977 2 G CA 0.715 45.823 45.100 0.013 0.000 0.659 2 G HN 1.423 nan 8.290 nan 0.000 0.533 3 L N 0.906 122.146 121.223 0.028 0.000 2.295 3 L HA 0.493 4.835 4.340 0.004 0.000 0.281 3 L C 0.827 177.729 176.870 0.054 0.000 1.018 3 L CA -0.911 53.953 54.840 0.039 0.000 0.841 3 L CB 1.207 43.284 42.059 0.031 0.000 1.218 3 L HN 0.077 nan 8.230 nan 0.000 0.424 4 R N 3.875 124.426 120.500 0.085 0.000 2.389 4 R HA 0.149 4.491 4.340 0.004 0.000 0.295 4 R C -1.450 174.915 176.300 0.109 0.000 1.075 4 R CA -1.539 54.635 56.100 0.123 0.000 1.005 4 R CB 0.564 30.995 30.300 0.219 0.000 0.987 4 R HN 0.310 nan 8.270 nan 0.000 0.452 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 0.701 177.985 177.300 -0.027 0.000 1.157 5 P CA 1.546 64.658 63.100 0.020 0.000 0.880 5 P CB 0.129 31.835 31.700 0.009 0.000 0.791 6 L N -4.139 117.040 121.223 -0.073 0.000 2.591 6 L HA 0.093 4.435 4.340 0.004 0.000 0.228 6 L C 1.440 177.953 176.870 -0.596 0.000 1.133 6 L CA 0.471 55.102 54.840 -0.349 0.000 0.880 6 L CB -0.341 41.456 42.059 -0.437 0.000 1.033 6 L HN -0.070 nan 8.230 nan 0.000 0.450 7 F N -0.939 119.011 119.950 -0.000 0.000 1.939 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.225 7 F C 2.141 177.941 175.800 -0.000 0.000 1.213 7 F CA -0.286 57.714 58.000 -0.000 0.000 1.303 7 F CB -0.282 38.718 39.000 -0.000 0.000 1.808 7 F HN -0.301 nan 8.300 nan 0.000 0.329 8 E N 1.028 121.352 120.200 0.207 0.000 2.070 8 E HA -0.200 4.152 4.350 0.004 0.000 0.197 8 E C 1.833 178.472 176.600 0.064 0.000 1.004 8 E CA 1.464 57.928 56.400 0.108 0.000 0.805 8 E CB -0.266 29.480 29.700 0.077 0.000 0.744 8 E HN 0.002 nan 8.360 nan 0.000 0.451 9 K N 0.636 121.067 120.400 0.051 0.000 2.127 9 K HA -0.146 4.177 4.320 0.004 0.000 0.208 9 K C 1.305 177.910 176.600 0.008 0.000 1.047 9 K CA 1.478 57.779 56.287 0.024 0.000 0.927 9 K CB -0.062 32.446 32.500 0.013 0.000 0.716 9 K HN 0.119 nan 8.250 nan 0.000 0.450 10 K N -0.708 119.692 120.400 0.001 0.000 2.358 10 K HA 0.169 4.491 4.320 0.004 0.000 0.200 10 K C 0.054 176.655 176.600 0.002 0.000 1.030 10 K CA 0.323 56.600 56.287 -0.015 0.000 1.097 10 K CB 0.834 33.303 32.500 -0.051 0.000 0.862 10 K HN 0.022 nan 8.250 nan 0.000 0.534 11 S N 1.028 116.743 115.700 0.026 0.000 3.749 11 S HA -0.142 4.330 4.470 0.004 0.000 0.348 11 S C -0.205 174.424 174.600 0.048 0.000 1.045 11 S CA 0.184 58.407 58.200 0.038 0.000 1.051 11 S CB -1.540 61.673 63.200 0.023 0.000 0.898 11 S HN 0.289 nan 8.310 nan 0.000 0.472 12 L N 1.136 122.402 121.223 0.073 0.000 2.334 12 L HA 0.684 5.026 4.340 0.004 0.000 0.272 12 L C 0.839 177.849 176.870 0.234 0.000 1.020 12 L CA -0.957 53.946 54.840 0.105 0.000 0.812 12 L CB 1.335 43.412 42.059 0.030 0.000 1.264 12 L HN 0.362 nan 8.230 nan 0.000 0.439 13 E N 0.639 120.969 120.200 0.217 0.000 2.568 13 E HA 0.390 4.742 4.350 0.004 0.000 0.242 13 E C -0.585 176.136 176.600 0.201 0.000 0.945 13 E CA -1.032 55.473 56.400 0.174 0.000 0.918 13 E CB 1.309 31.054 29.700 0.075 0.000 1.386 13 E HN 0.379 nan 8.360 nan 0.000 0.426 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494