============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 15 1.040 19.441 14.872 -9.587 -99.200 -91.000 TRP6 15 1.020 18.555 12.682 -9.523 -99.200 -91.000 HIS 21 0.900 27.833 8.703 -14.613 -99.200 -91.000 TYR 25 0.840 23.897 6.687 -11.706 -99.200 -91.000 PHE 34 1.000 10.119 -1.850 -16.906 -99.200 -91.000 PHE 37 1.000 9.143 -3.993 -6.477 -99.200 -91.000 TYR 43 0.840 0.478 0.816 -15.098 -99.200 -91.000 PHE 44 1.000 6.679 1.608 -18.763 -99.200 -91.000 HIS 46 0.900 3.978 1.631 -24.634 -99.200 -91.000 PHE 47 1.000 8.642 2.127 -23.489 -99.200 -91.000 HIS 51 0.900 20.959 -4.994 -19.814 -99.200 -91.000 HIS 59 0.900 9.679 6.311 -19.589 -99.200 -91.000 HIS 73 0.900 12.888 24.674 -11.611 -99.200 -91.000 HIS 88 0.900 3.217 10.548 -15.295 -99.200 -91.000 HIS 90 0.900 -6.289 14.971 -16.290 -99.200 -91.000 PHE 99 1.000 3.290 7.707 -9.999 -99.200 -91.000 HIS 104 0.900 12.975 -0.851 -2.866 -99.200 -91.000 HIS 113 0.900 25.398 3.226 -10.377 -99.200 -91.000 PHE 118 1.000 21.333 5.526 -0.128 -99.200 -91.000 HIS 123 0.900 18.076 4.790 3.040 -99.200 -91.000 PHE 129 1.000 13.514 15.076 -5.164 -99.200 -91.000 TYR 141 0.840 -3.045 9.546 -11.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1babA1 MET 1 HA -0.01 -0.12 0.20 -0.75 4.52 3.83 1babA1 MET 1 HB2 -0.01 0.00 -0.09 -0.04 2.15 2.01 1babA1 MET 1 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.97 1babA1 MET 1 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1babA1 MET 1 HG3 -0.02 0.00 -0.02 -0.04 2.56 2.49 1babA1 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.03 1babA1 GLU 2 H -0.00 0.17 0.10 -0.55 8.60 8.32 1babA1 GLU 2 HA -0.00 0.17 0.81 -0.75 4.29 4.52 1babA1 GLU 2 HB2 -0.00 -0.01 -0.07 -0.04 2.09 1.96 1babA1 GLU 2 HB3 0.00 -0.02 -0.13 -0.04 1.99 1.80 1babA1 GLU 2 HG2 0.00 -0.03 0.14 -0.04 2.34 2.41 1babA1 GLU 2 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1babA1 LEU 3 H 0.02 0.20 0.10 -0.55 8.37 8.14 1babA1 LEU 3 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 1babA1 LEU 3 HB2 0.04 0.05 0.15 -0.04 1.64 1.85 1babA1 LEU 3 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1babA1 LEU 3 HG 0.08 -0.04 -0.08 -0.04 1.64 1.56 1babA1 LEU 3 HD13 0.09 -0.00 -0.24 -0.04 0.93 0.73 1babA1 LEU 3 HD23 0.20 0.02 0.01 -0.04 0.89 1.07 1babA1 SER 4 H 0.01 0.09 0.21 -0.55 8.46 8.23 1babA1 SER 4 HA 0.00 0.23 0.56 -0.75 4.49 4.53 1babA1 SER 4 HB2 -0.00 0.07 0.20 -0.04 3.95 4.18 1babA1 SER 4 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 1babA1 PRO 5 HA -0.01 0.15 0.50 -0.51 4.44 4.58 1babA1 PRO 5 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 1babA1 PRO 5 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 1babA1 PRO 5 HG2 -0.00 0.08 0.11 -0.04 2.03 2.17 1babA1 PRO 5 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 1babA1 PRO 5 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 1babA1 PRO 5 HD3 -0.00 0.20 0.27 -0.04 3.65 4.07 1babA1 ALA 6 H -0.00 0.16 -0.06 -0.55 8.40 7.95 1babA1 ALA 6 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1babA1 ALA 6 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1babA1 ASP 7 H -0.00 -0.01 -0.38 -0.55 8.40 7.46 1babA1 ASP 7 HA -0.00 0.04 0.40 -0.75 4.63 4.31 1babA1 ASP 7 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 1babA1 ASP 7 HB3 0.02 0.08 -0.02 -0.04 2.70 2.73 1babA1 LYS 8 H -0.01 0.54 -0.25 -0.55 8.42 8.14 1babA1 LYS 8 HA -0.07 0.03 0.40 -0.75 4.32 3.93 1babA1 LYS 8 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1babA1 LYS 8 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.77 1babA1 LYS 8 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1babA1 LYS 8 HG3 -0.00 0.33 -0.01 -0.04 1.46 1.73 1babA1 LYS 8 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 1babA1 LYS 8 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.49 1babA1 LYS 8 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 1babA1 LYS 8 HE3 0.01 0.16 -0.22 -0.04 2.99 2.90 1babA1 THR 9 H -0.02 0.45 -0.27 -0.55 8.28 7.89 1babA1 THR 9 HA -0.02 0.04 0.41 -0.75 4.39 4.06 1babA1 THR 9 HB -0.01 0.04 0.20 -0.04 4.32 4.51 1babA1 THR 9 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.08 1babA1 ASN 10 H -0.02 0.62 -0.09 -0.55 8.53 8.51 1babA1 ASN 10 HA 0.00 0.00 0.41 -0.75 4.76 4.42 1babA1 ASN 10 HB2 -0.01 0.12 0.18 -0.04 2.88 3.14 1babA1 ASN 10 HB3 -0.00 -0.07 0.00 -0.04 2.79 2.69 1babA1 ASN 10 HD21 -0.01 -0.08 -0.13 -0.04 7.03 6.77 1babA1 ASN 10 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.59 1babA1 VAL 11 H -0.06 0.63 -0.11 -0.55 8.24 8.15 1babA1 VAL 11 HA -0.04 -0.01 0.50 -0.75 4.13 3.83 1babA1 VAL 11 HB -0.26 0.10 0.13 -0.04 2.12 2.05 1babA1 VAL 11 HG13 -0.90 -0.01 -0.11 -0.04 0.97 -0.09 1babA1 VAL 11 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.72 1babA1 LYS 12 H -0.07 0.63 -0.08 -0.55 8.42 8.35 1babA1 LYS 12 HA 0.02 0.01 0.39 -0.75 4.32 3.98 1babA1 LYS 12 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 1babA1 LYS 12 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1babA1 LYS 12 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 1babA1 LYS 12 HG3 -0.09 0.21 0.15 -0.04 1.46 1.69 1babA1 LYS 12 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.51 1babA1 LYS 12 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1babA1 LYS 12 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 1babA1 LYS 12 HE3 -0.07 0.06 -0.03 -0.04 2.99 2.91 1babA1 ALA 13 H 0.02 0.42 -0.33 -0.55 8.40 7.96 1babA1 ALA 13 HA 0.03 0.03 0.37 -0.75 4.34 4.01 1babA1 ALA 13 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1babA1 ALA 14 H 0.07 0.56 0.00 -0.55 8.40 8.48 1babA1 ALA 14 HA 0.08 0.02 0.39 -0.75 4.34 4.08 1babA1 ALA 14 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 1babA1 TRP 15 H 0.27 0.80 -0.09 -0.55 7.97 8.40 1babA1 TRP 15 HA 0.03 -0.01 0.47 -0.75 4.62 4.36 1babA1 TRP 15 HB2 -0.08 0.09 0.08 -0.04 3.23 3.28 1babA1 TRP 15 HB3 -0.06 0.04 0.02 -0.04 3.23 3.20 1babA1 TRP 15 HD1 -0.01 0.03 -0.09 -0.04 7.22 7.11 1babA1 TRP 15 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.14 1babA1 TRP 15 HE3 0.06 0.01 -0.06 -0.04 7.59 7.56 1babA1 TRP 15 HZ2 0.06 0.04 0.02 -0.04 7.44 7.52 1babA1 TRP 15 HZ3 0.13 0.01 -0.07 -0.04 7.13 7.16 1babA1 TRP 15 HH2 0.11 -0.01 -0.04 -0.04 7.19 7.21 1babA1 GLY 16 H 0.12 0.48 -0.34 -0.55 8.43 8.15 1babA1 GLY 16 HA2 0.02 -0.04 0.40 -0.51 4.01 3.87 1babA1 GLY 16 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1babA1 LYS 17 H 0.01 0.44 -0.26 -0.55 8.42 8.06 1babA1 LYS 17 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 1babA1 LYS 17 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1babA1 LYS 17 HB3 0.02 0.06 -0.04 -0.04 1.79 1.78 1babA1 LYS 17 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1babA1 LYS 17 HG3 0.03 -0.08 0.01 -0.04 1.46 1.38 1babA1 LYS 17 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 1babA1 LYS 17 HD3 0.02 0.02 0.05 -0.04 1.68 1.74 1babA1 LYS 17 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1babA1 LYS 17 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1babA1 VAL 18 H -0.20 0.28 -0.41 -0.55 8.24 7.36 1babA1 VAL 18 HA -0.12 -0.00 0.33 -0.75 4.13 3.58 1babA1 VAL 18 HB -0.95 0.26 0.22 -0.04 2.12 1.62 1babA1 VAL 18 HG13 -0.81 -0.02 -0.23 -0.04 0.97 -0.13 1babA1 VAL 18 HG23 -0.36 0.03 -0.01 -0.04 0.95 0.57 1babA1 GLY 19 H -0.33 0.52 -0.10 -0.55 8.43 7.97 1babA1 GLY 19 HA2 -0.16 0.08 0.32 -0.51 4.01 3.74 1babA1 GLY 19 HA3 -0.15 0.03 0.35 -0.51 4.01 3.74 1babA1 ALA 20 H -0.23 0.24 0.26 -0.55 8.40 8.12 1babA1 ALA 20 HA -0.20 0.07 0.47 -0.75 4.34 3.92 1babA1 ALA 20 HB3 -0.27 0.02 0.14 -0.04 1.41 1.27 1babA1 HIS 21 H -0.41 0.62 -0.21 -0.55 8.41 7.86 1babA1 HIS 21 HA -0.34 0.09 0.65 -0.75 4.63 4.27 1babA1 HIS 21 HB2 -1.09 0.23 -0.01 -0.04 3.26 2.34 1babA1 HIS 21 HB3 -1.53 -0.11 0.09 -0.04 3.20 1.61 1babA1 HIS 21 HD2 -0.21 0.28 0.12 -0.04 6.97 7.12 1babA1 HIS 21 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1babA1 ALA 22 H -0.33 0.41 -0.49 -0.55 8.40 7.44 1babA1 ALA 22 HA -0.34 0.05 0.33 -0.75 4.34 3.63 1babA1 ALA 22 HB3 -0.14 0.04 0.01 -0.04 1.41 1.28 1babA1 GLY 23 H -0.10 0.22 -0.21 -0.55 8.43 7.80 1babA1 GLY 23 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1babA1 GLY 23 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 1babA1 GLU 24 H -0.10 0.18 -0.23 -0.55 8.60 7.91 1babA1 GLU 24 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1babA1 GLU 24 HB2 0.00 -0.01 0.09 -0.04 2.09 2.14 1babA1 GLU 24 HB3 -0.06 0.11 0.15 -0.04 1.99 2.15 1babA1 GLU 24 HG2 0.12 -0.01 -0.22 -0.04 2.34 2.19 1babA1 GLU 24 HG3 0.06 -0.03 0.01 -0.04 2.34 2.35 1babA1 TYR 25 H -0.07 0.66 -0.13 -0.55 8.29 8.21 1babA1 TYR 25 HA -0.12 0.03 0.48 -0.75 4.56 4.20 1babA1 TYR 25 HB2 -0.12 0.11 0.07 -0.04 3.06 3.07 1babA1 TYR 25 HB3 -0.09 -0.05 -0.06 -0.04 2.98 2.73 1babA1 TYR 25 HD2 -0.31 -0.08 -0.15 -0.04 7.15 6.56 1babA1 TYR 25 HE2 -0.49 0.00 -0.05 -0.04 6.85 6.27 1babA1 GLY 26 H 0.09 0.59 -0.14 -0.55 8.43 8.42 1babA1 GLY 26 HA2 0.10 0.01 0.45 -0.51 4.01 4.06 1babA1 GLY 26 HA3 0.07 0.21 0.34 -0.51 4.01 4.13 1babA1 ALA 27 H 0.05 0.47 -0.25 -0.55 8.40 8.12 1babA1 ALA 27 HA 0.04 0.03 0.36 -0.75 4.34 4.02 1babA1 ALA 27 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1babA1 GLU 28 H 0.06 0.49 -0.20 -0.55 8.60 8.41 1babA1 GLU 28 HA 0.05 -0.01 0.52 -0.75 4.29 4.10 1babA1 GLU 28 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 1babA1 GLU 28 HB3 0.04 0.12 0.16 -0.04 1.99 2.27 1babA1 GLU 28 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 1babA1 GLU 28 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 1babA1 ALA 29 H 0.02 0.61 -0.20 -0.55 8.40 8.29 1babA1 ALA 29 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1babA1 ALA 29 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1babA1 LEU 30 H -0.05 0.47 -0.23 -0.55 8.37 8.01 1babA1 LEU 30 HA -0.38 0.01 0.49 -0.75 4.35 3.71 1babA1 LEU 30 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 1babA1 LEU 30 HB3 -0.40 -0.05 -0.04 -0.04 1.64 1.11 1babA1 LEU 30 HG -0.05 0.16 0.04 -0.04 1.64 1.76 1babA1 LEU 30 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1babA1 LEU 30 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 1babA1 GLU 31 H -0.04 0.57 -0.11 -0.55 8.60 8.48 1babA1 GLU 31 HA 0.13 0.01 0.47 -0.75 4.29 4.15 1babA1 GLU 31 HB2 0.13 -0.05 0.11 -0.04 2.09 2.24 1babA1 GLU 31 HB3 0.06 0.12 0.17 -0.04 1.99 2.31 1babA1 GLU 31 HG2 0.06 0.04 -0.20 -0.04 2.34 2.19 1babA1 GLU 31 HG3 0.13 -0.02 0.03 -0.04 2.34 2.44 1babA1 ARG 32 H -0.04 0.64 -0.20 -0.55 8.46 8.30 1babA1 ARG 32 HA -0.03 0.00 0.42 -0.75 4.34 3.97 1babA1 ARG 32 HB2 -0.04 0.11 0.16 -0.04 1.90 2.09 1babA1 ARG 32 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 1babA1 ARG 32 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1babA1 ARG 32 HG3 -0.02 0.16 0.03 -0.04 1.67 1.80 1babA1 ARG 32 HD2 -0.05 0.05 -0.06 -0.04 3.22 3.11 1babA1 ARG 32 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 1babA1 MET 33 H -0.12 0.57 -0.17 -0.55 8.47 8.20 1babA1 MET 33 HA 0.20 -0.01 0.43 -0.75 4.52 4.38 1babA1 MET 33 HB2 -0.06 0.03 0.10 -0.04 2.15 2.18 1babA1 MET 33 HB3 -0.40 0.13 0.16 -0.04 2.03 1.88 1babA1 MET 33 HG2 0.08 0.02 -0.29 -0.04 2.63 2.40 1babA1 MET 33 HG3 0.19 -0.06 -0.08 -0.04 2.56 2.56 1babA1 MET 33 HE3 -0.27 0.02 -0.08 -0.04 2.10 1.72 1babA1 PHE 34 H -0.34 0.63 -0.09 -0.55 8.34 7.99 1babA1 PHE 34 HA 0.06 -0.00 0.27 -0.75 4.62 4.20 1babA1 PHE 34 HB2 0.00 0.07 0.05 -0.04 3.15 3.24 1babA1 PHE 34 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 1babA1 PHE 34 HD2 0.00 -0.04 -0.14 -0.04 7.28 7.06 1babA1 PHE 34 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.97 1babA1 PHE 34 HZ -1.33 -0.03 -0.09 -0.04 7.32 5.83 1babA1 LEU 35 H 0.07 0.43 -0.34 -0.55 8.37 8.00 1babA1 LEU 35 HA 0.05 0.05 0.60 -0.75 4.35 4.30 1babA1 LEU 35 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1babA1 LEU 35 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.50 1babA1 LEU 35 HG 0.07 0.12 0.03 -0.04 1.64 1.82 1babA1 LEU 35 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1babA1 LEU 35 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 1babA1 SER 36 H -0.09 0.60 -0.02 -0.55 8.46 8.40 1babA1 SER 36 HA -0.27 0.05 0.51 -0.75 4.49 4.02 1babA1 SER 36 HB2 -0.46 0.09 0.12 -0.04 3.95 3.67 1babA1 SER 36 HB3 -1.31 -0.08 -0.03 -0.04 3.93 2.47 1babA1 PHE 37 H -0.01 0.62 -0.19 -0.55 8.34 8.21 1babA1 PHE 37 HA 0.06 0.11 0.74 -0.75 4.62 4.77 1babA1 PHE 37 HB2 0.06 0.06 0.19 -0.04 3.15 3.42 1babA1 PHE 37 HB3 0.07 -0.11 0.08 -0.04 3.06 3.06 1babA1 PHE 37 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 1babA1 PHE 37 HE2 0.10 0.00 -0.04 -0.04 7.38 7.40 1babA1 PHE 37 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.25 1babA1 PRO 38 HA 0.15 0.22 0.35 -0.51 4.44 4.65 1babA1 PRO 38 HB2 0.06 -0.03 -0.02 -0.04 2.28 2.25 1babA1 PRO 38 HB3 0.06 0.10 0.11 -0.04 2.02 2.26 1babA1 PRO 38 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 1babA1 PRO 38 HG3 0.03 0.10 0.02 -0.04 2.03 2.15 1babA1 PRO 38 HD2 0.08 0.09 0.08 -0.04 3.68 3.89 1babA1 PRO 38 HD3 0.01 0.31 -0.52 -0.04 3.65 3.42 1babA1 THR 39 H 0.16 0.13 -0.33 -0.55 8.28 7.69 1babA1 THR 39 HA 0.08 0.10 0.49 -0.75 4.39 4.31 1babA1 THR 39 HB 0.08 0.01 0.07 -0.04 4.32 4.44 1babA1 THR 39 HG23 0.08 0.01 0.01 -0.04 1.22 1.28 1babA1 THR 40 H 0.24 0.64 -0.26 -0.55 8.28 8.35 1babA1 THR 40 HA 0.38 0.03 0.46 -0.75 4.39 4.50 1babA1 THR 40 HB 0.31 -0.06 0.03 -0.04 4.32 4.56 1babA1 THR 40 HG23 0.17 -0.01 0.02 -0.04 1.22 1.35 1babA1 LYS 41 H 0.21 0.50 -0.37 -0.55 8.42 8.21 1babA1 LYS 41 HA 0.08 0.02 0.37 -0.75 4.32 4.04 1babA1 LYS 41 HB2 0.05 0.22 0.11 -0.04 1.87 2.21 1babA1 LYS 41 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1babA1 LYS 41 HG2 -0.33 -0.08 0.02 -0.04 1.46 1.04 1babA1 LYS 41 HG3 0.16 0.06 0.10 -0.04 1.46 1.74 1babA1 LYS 41 HD2 -0.09 -0.06 0.01 -0.04 1.69 1.51 1babA1 LYS 41 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1babA1 LYS 41 HE2 0.06 0.05 0.12 -0.04 2.99 3.18 1babA1 LYS 41 HE3 0.02 -0.00 0.04 -0.04 2.99 3.01 1babA1 THR 42 H 0.06 0.43 -0.47 -0.55 8.28 7.75 1babA1 THR 42 HA -0.07 0.03 0.32 -0.75 4.39 3.92 1babA1 THR 42 HB -0.24 -0.03 0.09 -0.04 4.32 4.10 1babA1 THR 42 HG23 -0.05 -0.01 0.07 -0.04 1.22 1.19 1babA1 TYR 43 H 0.18 0.37 -0.49 -0.55 8.29 7.81 1babA1 TYR 43 HA -0.14 0.17 0.72 -0.75 4.56 4.56 1babA1 TYR 43 HB2 -0.13 0.10 0.05 -0.04 3.06 3.04 1babA1 TYR 43 HB3 -0.47 -0.03 0.09 -0.04 2.98 2.53 1babA1 TYR 43 HD2 -0.01 0.12 0.04 -0.04 7.15 7.26 1babA1 TYR 43 HE2 0.02 0.08 0.01 -0.04 6.85 6.92 1babA1 PHE 44 H 0.13 0.51 -0.31 -0.55 8.34 8.13 1babA1 PHE 44 HA -0.15 0.11 0.73 -0.75 4.62 4.57 1babA1 PHE 44 HB2 -0.33 0.06 0.09 -0.04 3.15 2.92 1babA1 PHE 44 HB3 -0.56 -0.11 0.09 -0.04 3.06 2.44 1babA1 PHE 44 HD2 -0.92 0.05 -0.08 -0.04 7.28 6.29 1babA1 PHE 44 HE2 -0.33 -0.01 -0.08 -0.04 7.38 6.92 1babA1 PHE 44 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.22 1babA1 PRO 45 HA 0.04 0.11 0.54 -0.51 4.44 4.62 1babA1 PRO 45 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 1babA1 PRO 45 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1babA1 PRO 45 HG2 0.07 -0.02 -0.01 -0.04 2.03 2.02 1babA1 PRO 45 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 1babA1 PRO 45 HD2 0.13 0.17 -0.26 -0.04 3.68 3.68 1babA1 PRO 45 HD3 -0.01 0.28 -0.41 -0.04 3.65 3.47 1babA1 HIS 46 H 0.53 0.12 -0.38 -0.55 8.41 8.13 1babA1 HIS 46 HA 0.07 0.15 0.51 -0.75 4.63 4.61 1babA1 HIS 46 HB2 0.12 -0.03 0.10 -0.04 3.26 3.41 1babA1 HIS 46 HB3 0.05 0.02 0.01 -0.04 3.20 3.24 1babA1 HIS 46 HD2 0.23 -0.04 -0.07 -0.04 6.97 7.05 1babA1 HIS 46 HE1 -0.46 0.26 0.12 -0.04 7.75 7.62 1babA1 PHE 47 H 0.09 0.43 -0.49 -0.55 8.34 7.82 1babA1 PHE 47 HA -0.12 0.10 0.86 -0.75 4.62 4.70 1babA1 PHE 47 HB2 -0.12 0.17 -0.02 -0.04 3.15 3.14 1babA1 PHE 47 HB3 -0.12 -0.00 -0.36 -0.04 3.06 2.54 1babA1 PHE 47 HD2 -0.44 -0.00 -0.30 -0.04 7.28 6.49 1babA1 PHE 47 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 1babA1 PHE 47 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1babA1 ASP 48 H -0.07 0.09 0.10 -0.55 8.40 7.97 1babA1 ASP 48 HA 0.00 0.16 0.66 -0.75 4.63 4.70 1babA1 ASP 48 HB2 -0.03 0.10 0.12 -0.04 2.71 2.86 1babA1 ASP 48 HB3 -0.06 -0.11 0.24 -0.04 2.70 2.73 1babA1 LEU 49 H -0.02 0.28 0.07 -0.55 8.37 8.16 1babA1 LEU 49 HA -0.00 0.13 0.70 -0.75 4.35 4.42 1babA1 LEU 49 HB2 -0.13 0.03 0.05 -0.04 1.64 1.55 1babA1 LEU 49 HB3 -0.25 -0.01 0.12 -0.04 1.64 1.46 1babA1 LEU 49 HG -0.10 0.14 -0.20 -0.04 1.64 1.44 1babA1 LEU 49 HD13 -0.48 0.02 0.00 -0.04 0.93 0.43 1babA1 LEU 49 HD23 -0.43 -0.01 -0.12 -0.04 0.89 0.29 1babA1 SER 50 H 0.00 -0.03 -0.38 -0.55 8.46 7.50 1babA1 SER 50 HA 0.05 0.10 0.48 -0.75 4.49 4.37 1babA1 SER 50 HB2 0.03 0.08 0.07 -0.04 3.95 4.09 1babA1 SER 50 HB3 0.02 0.03 0.07 -0.04 3.93 4.00 1babA1 HIS 51 H 0.14 0.13 0.14 -0.55 8.41 8.28 1babA1 HIS 51 HA 0.04 0.04 0.49 -0.75 4.63 4.45 1babA1 HIS 51 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 1babA1 HIS 51 HB3 0.02 -0.02 0.16 -0.04 3.20 3.32 1babA1 HIS 51 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 1babA1 HIS 51 HE1 0.02 0.01 -0.04 -0.04 7.75 7.71 1babA1 GLY 52 H -0.23 0.15 0.20 -0.55 8.43 8.00 1babA1 GLY 52 HA2 -0.24 0.01 0.28 -0.51 4.01 3.55 1babA1 GLY 52 HA3 -0.32 0.10 0.42 -0.51 4.01 3.70 1babA1 SER 53 H -0.05 0.48 -0.22 -0.55 8.46 8.12 1babA1 SER 53 HA -0.05 0.06 0.40 -0.75 4.49 4.15 1babA1 SER 53 HB2 -0.05 -0.05 0.12 -0.04 3.95 3.93 1babA1 SER 53 HB3 -0.02 0.28 0.01 -0.04 3.93 4.16 1babA1 ALA 54 H -0.06 0.18 0.21 -0.55 8.40 8.19 1babA1 ALA 54 HA -0.04 0.11 0.49 -0.75 4.34 4.15 1babA1 ALA 54 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1babA1 GLN 55 H -0.14 0.08 -0.15 -0.55 8.47 7.72 1babA1 GLN 55 HA -0.26 0.11 0.43 -0.75 4.36 3.88 1babA1 GLN 55 HB2 -0.36 0.01 0.16 -0.04 2.15 1.92 1babA1 GLN 55 HB3 -1.32 0.08 -0.06 -0.04 2.02 0.68 1babA1 GLN 55 HG2 -0.63 0.08 0.05 -0.04 2.40 1.86 1babA1 GLN 55 HG3 -0.28 -0.04 0.05 -0.04 2.39 2.07 1babA1 GLN 55 HE21 -0.10 0.12 0.11 -0.04 6.97 7.07 1babA1 GLN 55 HE22 -0.20 0.03 0.06 -0.04 7.69 7.54 1babA1 VAL 56 H -0.04 0.11 -0.21 -0.55 8.24 7.55 1babA1 VAL 56 HA 0.27 0.08 0.52 -0.75 4.13 4.24 1babA1 VAL 56 HB 0.07 0.03 0.09 -0.04 2.12 2.27 1babA1 VAL 56 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.01 1babA1 VAL 56 HG23 0.22 0.05 0.01 -0.04 0.95 1.18 1babA1 LYS 57 H 0.01 0.61 -0.11 -0.55 8.42 8.38 1babA1 LYS 57 HA 0.03 0.01 0.40 -0.75 4.32 4.01 1babA1 LYS 57 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1babA1 LYS 57 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 1babA1 LYS 57 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1babA1 LYS 57 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1babA1 LYS 57 HD2 -0.04 0.16 -0.25 -0.04 1.69 1.52 1babA1 LYS 57 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 1babA1 LYS 57 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1babA1 LYS 57 HE3 -0.10 -0.17 0.03 -0.04 2.99 2.71 1babA1 GLY 58 H 0.01 0.70 -0.18 -0.55 8.43 8.42 1babA1 GLY 58 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 1babA1 GLY 58 HA3 0.04 0.08 0.30 -0.51 4.01 3.92 1babA1 HIS 59 H 0.21 0.52 -0.18 -0.55 8.41 8.42 1babA1 HIS 59 HA 0.18 0.01 0.48 -0.75 4.63 4.55 1babA1 HIS 59 HB2 0.46 0.10 0.13 -0.04 3.26 3.92 1babA1 HIS 59 HB3 0.31 0.02 0.13 -0.04 3.20 3.62 1babA1 HIS 59 HD2 0.15 0.00 -0.10 -0.04 6.97 6.98 1babA1 HIS 59 HE1 0.22 0.01 -0.04 -0.04 7.75 7.91 1babA1 GLY 60 H 0.12 0.79 -0.15 -0.55 8.43 8.64 1babA1 GLY 60 HA2 -0.01 0.02 0.14 -0.51 4.01 3.65 1babA1 GLY 60 HA3 0.04 0.06 0.13 -0.51 4.01 3.73 1babA1 LYS 61 H 0.03 0.49 -0.32 -0.55 8.42 8.07 1babA1 LYS 61 HA 0.03 -0.10 0.46 -0.75 4.32 3.96 1babA1 LYS 61 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 1babA1 LYS 61 HB3 0.03 0.15 0.14 -0.04 1.79 2.07 1babA1 LYS 61 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 1babA1 LYS 61 HG3 0.00 -0.11 0.06 -0.04 1.46 1.38 1babA1 LYS 61 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1babA1 LYS 61 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1babA1 LYS 61 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1babA1 LYS 61 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1babA1 LYS 62 H 0.02 0.51 -0.11 -0.55 8.42 8.29 1babA1 LYS 62 HA 0.05 -0.00 0.41 -0.75 4.32 4.02 1babA1 LYS 62 HB2 0.03 0.12 0.15 -0.04 1.87 2.12 1babA1 LYS 62 HB3 0.08 -0.05 0.00 -0.04 1.79 1.78 1babA1 LYS 62 HG2 0.08 -0.05 0.02 -0.04 1.46 1.47 1babA1 LYS 62 HG3 0.09 0.15 0.07 -0.04 1.46 1.73 1babA1 LYS 62 HD2 0.22 0.01 -0.00 -0.04 1.69 1.87 1babA1 LYS 62 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.72 1babA1 LYS 62 HE2 0.11 -0.03 -0.05 -0.04 2.99 2.97 1babA1 LYS 62 HE3 0.19 0.03 -0.20 -0.04 2.99 2.97 1babA1 VAL 63 H -0.11 0.67 -0.13 -0.55 8.24 8.12 1babA1 VAL 63 HA 0.01 0.02 0.46 -0.75 4.13 3.87 1babA1 VAL 63 HB -0.05 0.09 0.13 -0.04 2.12 2.25 1babA1 VAL 63 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 1babA1 VAL 63 HG23 -0.24 0.03 -0.02 -0.04 0.95 0.68 1babA1 ALA 64 H 0.07 0.60 -0.11 -0.55 8.40 8.42 1babA1 ALA 64 HA 0.32 0.00 0.35 -0.75 4.34 4.26 1babA1 ALA 64 HB3 0.14 0.03 -0.09 -0.04 1.41 1.45 1babA1 ASP 65 H 0.09 0.65 -0.16 -0.55 8.40 8.44 1babA1 ASP 65 HA 0.14 -0.01 0.45 -0.75 4.63 4.45 1babA1 ASP 65 HB2 0.07 0.13 0.13 -0.04 2.71 3.00 1babA1 ASP 65 HB3 0.07 -0.04 -0.02 -0.04 2.70 2.67 1babA1 ALA 66 H 0.07 0.56 -0.18 -0.55 8.40 8.31 1babA1 ALA 66 HA 0.06 0.02 0.53 -0.75 4.34 4.19 1babA1 ALA 66 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1babA1 LEU 67 H 0.06 0.50 -0.16 -0.55 8.37 8.22 1babA1 LEU 67 HA -0.11 -0.01 0.39 -0.75 4.35 3.87 1babA1 LEU 67 HB2 0.10 0.12 0.19 -0.04 1.64 2.01 1babA1 LEU 67 HB3 -0.59 -0.02 -0.01 -0.04 1.64 0.97 1babA1 LEU 67 HG -0.23 -0.04 -0.02 -0.04 1.64 1.30 1babA1 LEU 67 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.71 1babA1 LEU 67 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 1babA1 THR 68 H 0.17 0.65 -0.08 -0.55 8.28 8.46 1babA1 THR 68 HA -0.02 -0.01 0.41 -0.75 4.39 4.01 1babA1 THR 68 HB 0.20 0.11 0.15 -0.04 4.32 4.73 1babA1 THR 68 HG23 0.20 -0.02 -0.09 -0.04 1.22 1.28 1babA1 ASN 69 H 0.08 0.56 -0.23 -0.55 8.53 8.39 1babA1 ASN 69 HA 0.15 -0.02 0.42 -0.75 4.76 4.55 1babA1 ASN 69 HB2 0.09 0.01 0.13 -0.04 2.88 3.07 1babA1 ASN 69 HB3 0.07 0.21 0.18 -0.04 2.79 3.20 1babA1 ASN 69 HD21 -0.02 0.13 0.03 -0.04 7.03 7.13 1babA1 ASN 69 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1babA1 ALA 70 H 0.03 0.51 -0.21 -0.55 8.40 8.18 1babA1 ALA 70 HA 0.10 0.01 0.28 -0.75 4.34 3.97 1babA1 ALA 70 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1babA1 VAL 71 H -0.11 0.56 -0.20 -0.55 8.24 7.93 1babA1 VAL 71 HA -0.24 -0.02 0.45 -0.75 4.13 3.57 1babA1 VAL 71 HB -0.25 0.14 0.14 -0.04 2.12 2.11 1babA1 VAL 71 HG13 -0.12 -0.03 -0.13 -0.04 0.97 0.65 1babA1 VAL 71 HG23 -0.94 0.04 -0.03 -0.04 0.95 -0.02 1babA1 ALA 72 H -0.06 0.60 -0.14 -0.55 8.40 8.25 1babA1 ALA 72 HA -0.15 -0.02 0.41 -0.75 4.34 3.83 1babA1 ALA 72 HB3 -0.20 0.03 0.09 -0.04 1.41 1.29 1babA1 HIS 73 H -0.02 0.39 -0.55 -0.55 8.41 7.69 1babA1 HIS 73 HA 0.00 0.14 0.86 -0.75 4.63 4.88 1babA1 HIS 73 HB2 0.01 0.07 0.03 -0.04 3.26 3.32 1babA1 HIS 73 HB3 0.01 -0.09 0.10 -0.04 3.20 3.18 1babA1 HIS 73 HD2 0.01 -0.05 -0.00 -0.04 6.97 6.88 1babA1 HIS 73 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1babA1 VAL 74 H -0.03 0.37 -0.27 -0.55 8.24 7.77 1babA1 VAL 74 HA 0.09 0.10 0.41 -0.75 4.13 3.97 1babA1 VAL 74 HB -0.06 0.25 0.23 -0.04 2.12 2.50 1babA1 VAL 74 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.86 1babA1 VAL 74 HG23 0.07 -0.03 0.05 -0.04 0.95 1.00 1babA1 ASP 75 H 0.02 0.10 -0.33 -0.55 8.40 7.65 1babA1 ASP 75 HA 0.02 0.09 0.48 -0.75 4.63 4.47 1babA1 ASP 75 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1babA1 ASP 75 HB3 0.02 0.01 0.04 -0.04 2.70 2.74 1babA1 ASP 76 H 0.07 0.49 -0.45 -0.55 8.40 7.95 1babA1 ASP 76 HA 0.02 0.10 0.63 -0.75 4.63 4.62 1babA1 ASP 76 HB2 0.03 0.08 -0.20 -0.04 2.71 2.58 1babA1 ASP 76 HB3 0.06 0.01 0.07 -0.04 2.70 2.80 1babA1 MET 77 H 0.02 0.24 -0.01 -0.55 8.47 8.18 1babA1 MET 77 HA 0.03 0.08 0.37 -0.75 4.52 4.25 1babA1 MET 77 HB2 -0.01 0.04 0.10 -0.04 2.15 2.23 1babA1 MET 77 HB3 -0.03 -0.04 -0.02 -0.04 2.03 1.91 1babA1 MET 77 HG2 0.07 0.09 -0.04 -0.04 2.63 2.71 1babA1 MET 77 HG3 0.06 0.20 0.10 -0.04 2.56 2.88 1babA1 MET 77 HE3 0.05 0.02 0.00 -0.04 2.10 2.13 1babA1 PRO 78 HA -0.03 0.10 0.35 -0.51 4.44 4.35 1babA1 PRO 78 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1babA1 PRO 78 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1babA1 PRO 78 HG2 -0.02 0.08 0.04 -0.04 2.03 2.10 1babA1 PRO 78 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 1babA1 PRO 78 HD2 -0.00 0.05 -0.09 -0.04 3.68 3.59 1babA1 PRO 78 HD3 -0.01 0.08 0.15 -0.04 3.65 3.82 1babA1 ASN 79 H -0.01 0.16 -0.31 -0.55 8.53 7.83 1babA1 ASN 79 HA -0.02 0.08 0.51 -0.75 4.76 4.58 1babA1 ASN 79 HB2 -0.02 0.06 0.10 -0.04 2.88 2.98 1babA1 ASN 79 HB3 -0.03 -0.00 0.01 -0.04 2.79 2.73 1babA1 ASN 79 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1babA1 ASN 79 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1babA1 ALA 80 H -0.03 0.47 -0.05 -0.55 8.40 8.25 1babA1 ALA 80 HA -0.12 0.01 0.35 -0.75 4.34 3.82 1babA1 ALA 80 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1babA1 LEU 81 H -0.02 0.73 -0.24 -0.55 8.37 8.30 1babA1 LEU 81 HA -0.00 0.07 0.75 -0.75 4.35 4.41 1babA1 LEU 81 HB2 -0.03 0.18 -0.02 -0.04 1.64 1.73 1babA1 LEU 81 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.54 1babA1 LEU 81 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 1babA1 LEU 81 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1babA1 LEU 81 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1babA1 SER 82 H -0.01 0.49 -0.36 -0.55 8.46 8.03 1babA1 SER 82 HA -0.00 0.09 0.37 -0.75 4.49 4.19 1babA1 SER 82 HB2 -0.01 0.23 0.23 -0.04 3.95 4.36 1babA1 SER 82 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.88 1babA1 ALA 83 H 0.01 0.20 -0.15 -0.55 8.40 7.91 1babA1 ALA 83 HA 0.03 0.08 0.49 -0.75 4.34 4.18 1babA1 ALA 83 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1babA1 LEU 84 H 0.04 0.19 -0.27 -0.55 8.37 7.78 1babA1 LEU 84 HA 0.14 0.02 0.46 -0.75 4.35 4.21 1babA1 LEU 84 HB2 0.07 -0.01 0.13 -0.04 1.64 1.78 1babA1 LEU 84 HB3 0.08 0.09 -0.01 -0.04 1.64 1.76 1babA1 LEU 84 HG 0.27 0.00 0.01 -0.04 1.64 1.88 1babA1 LEU 84 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.02 1babA1 LEU 84 HD23 0.07 0.01 0.01 -0.04 0.89 0.95 1babA1 SER 85 H 0.03 0.56 -0.09 -0.55 8.46 8.42 1babA1 SER 85 HA 0.05 0.13 0.52 -0.75 4.49 4.43 1babA1 SER 85 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 1babA1 SER 85 HB3 -0.04 0.07 0.05 -0.04 3.93 3.97 1babA1 ASP 86 H 0.02 0.46 -0.23 -0.55 8.40 8.10 1babA1 ASP 86 HA -0.16 0.06 0.44 -0.75 4.63 4.22 1babA1 ASP 86 HB2 0.04 0.10 0.21 -0.04 2.71 3.02 1babA1 ASP 86 HB3 0.10 -0.05 0.01 -0.04 2.70 2.72 1babA1 LEU 87 H 0.04 0.52 -0.06 -0.55 8.37 8.32 1babA1 LEU 87 HA -0.02 -0.01 0.42 -0.75 4.35 3.99 1babA1 LEU 87 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1babA1 LEU 87 HB3 0.04 0.12 0.20 -0.04 1.64 1.96 1babA1 LEU 87 HG -0.25 -0.03 -0.23 -0.04 1.64 1.09 1babA1 LEU 87 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 1babA1 LEU 87 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1babA1 HIS 88 H 0.17 0.60 -0.16 -0.55 8.41 8.48 1babA1 HIS 88 HA 0.03 -0.09 0.58 -0.75 4.63 4.39 1babA1 HIS 88 HB2 0.16 0.25 0.20 -0.04 3.26 3.82 1babA1 HIS 88 HB3 0.35 -0.04 0.03 -0.04 3.20 3.50 1babA1 HIS 88 HD2 0.19 -0.04 -0.01 -0.04 6.97 7.06 1babA1 HIS 88 HE1 0.12 -0.05 -0.01 -0.04 7.75 7.75 1babA1 ALA 89 H -0.10 0.52 -0.12 -0.55 8.40 8.15 1babA1 ALA 89 HA -1.07 0.02 0.42 -0.75 4.34 2.97 1babA1 ALA 89 HB3 -0.45 0.02 -0.13 -0.04 1.41 0.81 1babA1 HIS 90 H -0.30 0.59 -0.08 -0.55 8.41 8.08 1babA1 HIS 90 HA -0.10 0.25 0.91 -0.75 4.63 4.93 1babA1 HIS 90 HB2 -0.04 0.01 0.01 -0.04 3.26 3.20 1babA1 HIS 90 HB3 -0.04 -0.07 0.03 -0.04 3.20 3.08 1babA1 HIS 90 HD2 -0.01 -0.09 0.01 -0.04 6.97 6.84 1babA1 HIS 90 HE1 -0.02 0.12 -0.06 -0.04 7.75 7.74 1babA1 LYS 91 H -0.06 0.31 -0.04 -0.55 8.42 8.07 1babA1 LYS 91 HA -0.02 0.16 0.88 -0.75 4.32 4.58 1babA1 LYS 91 HB2 -0.01 -0.07 0.00 -0.04 1.87 1.76 1babA1 LYS 91 HB3 -0.06 0.05 0.25 -0.04 1.79 1.98 1babA1 LYS 91 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1babA1 LYS 91 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.34 1babA1 LYS 91 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.51 1babA1 LYS 91 HD3 -0.07 0.05 -0.23 -0.04 1.68 1.39 1babA1 LYS 91 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1babA1 LYS 91 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1babA1 LEU 92 H -0.11 0.52 0.29 -0.55 8.37 8.52 1babA1 LEU 92 HA -0.08 0.06 0.39 -0.75 4.35 3.96 1babA1 LEU 92 HB2 -0.17 -0.03 0.18 -0.04 1.64 1.59 1babA1 LEU 92 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.46 1babA1 LEU 92 HG -0.20 0.04 0.02 -0.04 1.64 1.46 1babA1 LEU 92 HD13 -0.55 -0.02 -0.05 -0.04 0.93 0.27 1babA1 LEU 92 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 1babA1 ARG 93 H -0.10 0.53 0.07 -0.55 8.46 8.40 1babA1 ARG 93 HA -0.23 0.13 0.28 -0.75 4.34 3.77 1babA1 ARG 93 HB2 -0.01 0.16 -0.46 -0.04 1.90 1.54 1babA1 ARG 93 HB3 -0.01 -0.11 0.09 -0.04 1.80 1.73 1babA1 ARG 93 HG2 -0.12 -0.01 -0.08 -0.04 1.67 1.42 1babA1 ARG 93 HG3 -0.20 0.11 -0.34 -0.04 1.67 1.20 1babA1 ARG 93 HD2 -0.04 0.04 -0.85 -0.04 3.22 2.33 1babA1 ARG 93 HD3 -0.04 0.31 -0.62 -0.04 3.22 2.83 1babA1 VAL 94 H 0.15 0.05 -0.10 -0.55 8.24 7.79 1babA1 VAL 94 HA -0.27 0.06 0.48 -0.75 4.13 3.64 1babA1 VAL 94 HB 0.12 -0.03 0.02 -0.04 2.12 2.19 1babA1 VAL 94 HG13 -0.72 0.03 -0.15 -0.04 0.97 0.10 1babA1 VAL 94 HG23 -0.32 -0.00 -0.07 -0.04 0.95 0.51 1babA1 ASP 95 H 0.20 0.10 0.18 -0.55 8.40 8.32 1babA1 ASP 95 HA 0.22 0.18 0.42 -0.75 4.63 4.69 1babA1 ASP 95 HB2 0.20 0.11 0.16 -0.04 2.71 3.14 1babA1 ASP 95 HB3 0.16 -0.12 0.10 -0.04 2.70 2.80 1babA1 PRO 96 HA 0.25 0.11 0.33 -0.51 4.44 4.61 1babA1 PRO 96 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.21 1babA1 PRO 96 HB3 -0.18 0.05 0.08 -0.04 2.02 1.94 1babA1 PRO 96 HG2 -0.13 0.05 0.08 -0.04 2.03 1.99 1babA1 PRO 96 HG3 -0.51 0.13 0.11 -0.04 2.03 1.72 1babA1 PRO 96 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 1babA1 PRO 96 HD3 0.18 0.26 0.23 -0.04 3.65 4.28 1babA1 VAL 97 H 0.06 0.13 -0.36 -0.55 8.24 7.52 1babA1 VAL 97 HA 0.01 0.07 0.36 -0.75 4.13 3.81 1babA1 VAL 97 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 1babA1 VAL 97 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1babA1 VAL 97 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1babA1 ASN 98 H 0.01 0.45 -0.31 -0.55 8.53 8.14 1babA1 ASN 98 HA -0.08 0.01 0.43 -0.75 4.76 4.36 1babA1 ASN 98 HB2 -0.31 0.18 -0.01 -0.04 2.88 2.70 1babA1 ASN 98 HB3 -0.17 -0.03 0.03 -0.04 2.79 2.58 1babA1 ASN 98 HD21 0.24 -0.02 0.01 -0.04 7.03 7.22 1babA1 ASN 98 HD22 -0.01 0.36 0.07 -0.04 7.74 8.12 1babA1 PHE 99 H 0.12 0.44 -0.35 -0.55 8.34 7.99 1babA1 PHE 99 HA -0.07 0.03 0.37 -0.75 4.62 4.20 1babA1 PHE 99 HB2 -0.12 0.17 0.08 -0.04 3.15 3.24 1babA1 PHE 99 HB3 -0.11 -0.04 0.01 -0.04 3.06 2.87 1babA1 PHE 99 HD2 -0.14 -0.01 0.00 -0.04 7.28 7.09 1babA1 PHE 99 HE2 -0.20 0.09 -0.15 -0.04 7.38 7.08 1babA1 PHE 99 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 1babA1 LYS 100 H 0.03 0.36 -0.22 -0.55 8.42 8.05 1babA1 LYS 100 HA 0.01 0.04 0.40 -0.75 4.32 4.02 1babA1 LYS 100 HB2 -0.06 0.17 0.10 -0.04 1.87 2.04 1babA1 LYS 100 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.70 1babA1 LYS 100 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1babA1 LYS 100 HG3 0.01 0.04 0.06 -0.04 1.46 1.52 1babA1 LYS 100 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1babA1 LYS 100 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1babA1 LYS 100 HE2 -0.01 0.05 0.08 -0.04 2.99 3.07 1babA1 LYS 100 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1babA1 LEU 101 H -0.12 0.28 -0.30 -0.55 8.37 7.68 1babA1 LEU 101 HA -0.34 0.05 0.43 -0.75 4.35 3.74 1babA1 LEU 101 HB2 -0.18 0.13 0.14 -0.04 1.64 1.69 1babA1 LEU 101 HB3 -0.59 -0.00 0.03 -0.04 1.64 1.03 1babA1 LEU 101 HG -0.23 0.14 0.06 -0.04 1.64 1.57 1babA1 LEU 101 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 1babA1 LEU 101 HD23 -0.95 -0.01 -0.06 -0.04 0.89 -0.17 1babA1 LEU 102 H -0.08 0.52 -0.02 -0.55 8.37 8.23 1babA1 LEU 102 HA -0.01 0.04 0.49 -0.75 4.35 4.11 1babA1 LEU 102 HB2 -0.10 0.10 0.11 -0.04 1.64 1.71 1babA1 LEU 102 HB3 -0.04 0.07 -0.00 -0.04 1.64 1.62 1babA1 LEU 102 HG -0.06 0.01 -0.03 -0.04 1.64 1.52 1babA1 LEU 102 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1babA1 LEU 102 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1babA1 SER 103 H 0.02 0.58 -0.23 -0.55 8.46 8.28 1babA1 SER 103 HA 0.04 -0.01 0.40 -0.75 4.49 4.17 1babA1 SER 103 HB2 0.05 0.10 0.10 -0.04 3.95 4.16 1babA1 SER 103 HB3 0.05 -0.07 -0.04 -0.04 3.93 3.83 1babA1 HIS 104 H 0.12 0.55 -0.22 -0.55 8.41 8.32 1babA1 HIS 104 HA 0.07 -0.01 0.42 -0.75 4.63 4.36 1babA1 HIS 104 HB2 0.03 0.03 0.12 -0.04 3.26 3.39 1babA1 HIS 104 HB3 0.04 0.14 0.17 -0.04 3.20 3.51 1babA1 HIS 104 HD2 0.10 -0.02 0.02 -0.04 6.97 7.02 1babA1 HIS 104 HE1 0.12 0.01 -0.06 -0.04 7.75 7.78 1babA1 CYS 105 H 0.09 0.51 -0.16 -0.55 8.50 8.40 1babA1 CYS 105 HA -0.13 -0.00 0.47 -0.75 4.58 4.17 1babA1 CYS 105 HB2 0.03 0.08 0.15 -0.04 2.97 3.19 1babA1 CYS 105 HB3 -0.01 -0.03 0.10 -0.04 2.97 2.99 1babA1 LEU 106 H 0.02 0.62 -0.18 -0.55 8.37 8.29 1babA1 LEU 106 HA 0.04 0.00 0.50 -0.75 4.35 4.13 1babA1 LEU 106 HB2 0.06 0.20 0.18 -0.04 1.64 2.04 1babA1 LEU 106 HB3 0.12 0.01 -0.04 -0.04 1.64 1.68 1babA1 LEU 106 HG 0.20 -0.03 -0.04 -0.04 1.64 1.72 1babA1 LEU 106 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 1babA1 LEU 106 HD23 0.06 0.01 -0.10 -0.04 0.89 0.81 1babA1 LEU 107 H 0.02 0.62 -0.15 -0.55 8.37 8.31 1babA1 LEU 107 HA 0.07 -0.04 0.45 -0.75 4.35 4.08 1babA1 LEU 107 HB2 0.08 0.24 0.19 -0.04 1.64 2.12 1babA1 LEU 107 HB3 0.00 0.07 0.11 -0.04 1.64 1.78 1babA1 LEU 107 HG 0.19 -0.04 -0.01 -0.04 1.64 1.75 1babA1 LEU 107 HD13 0.24 0.00 -0.08 -0.04 0.93 1.05 1babA1 LEU 107 HD23 0.25 0.00 -0.03 -0.04 0.89 1.08 1babA1 VAL 108 H -0.21 0.59 -0.14 -0.55 8.24 7.93 1babA1 VAL 108 HA -0.26 0.00 0.41 -0.75 4.13 3.53 1babA1 VAL 108 HB -0.21 0.11 0.12 -0.04 2.12 2.11 1babA1 VAL 108 HG13 -0.14 -0.01 -0.11 -0.04 0.97 0.66 1babA1 VAL 108 HG23 -0.39 0.04 0.00 -0.04 0.95 0.56 1babA1 THR 109 H -0.12 0.45 -0.32 -0.55 8.28 7.74 1babA1 THR 109 HA -0.12 0.00 0.37 -0.75 4.39 3.89 1babA1 THR 109 HB -0.04 0.09 0.19 -0.04 4.32 4.51 1babA1 THR 109 HG23 -0.14 0.02 -0.05 -0.04 1.22 1.01 1babA1 LEU 110 H -0.10 0.66 -0.09 -0.55 8.37 8.30 1babA1 LEU 110 HA -0.14 -0.01 0.39 -0.75 4.35 3.83 1babA1 LEU 110 HB2 -0.00 0.15 0.17 -0.04 1.64 1.92 1babA1 LEU 110 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 1babA1 LEU 110 HG 0.18 -0.03 -0.06 -0.04 1.64 1.69 1babA1 LEU 110 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1babA1 LEU 110 HD23 0.36 0.00 -0.12 -0.04 0.89 1.08 1babA1 ALA 111 H -0.58 0.70 -0.16 -0.55 8.40 7.81 1babA1 ALA 111 HA -1.14 -0.02 0.33 -0.75 4.34 2.76 1babA1 ALA 111 HB3 -0.79 0.03 0.07 -0.04 1.41 0.67 1babA1 ALA 112 H -0.32 0.54 -0.23 -0.55 8.40 7.84 1babA1 ALA 112 HA -0.25 0.00 0.45 -0.75 4.34 3.79 1babA1 ALA 112 HB3 -0.31 -0.01 0.08 -0.04 1.41 1.14 1babA1 HIS 113 H -0.24 0.38 -0.41 -0.55 8.41 7.60 1babA1 HIS 113 HA -0.18 0.16 1.00 -0.75 4.63 4.86 1babA1 HIS 113 HB2 -0.58 0.08 0.05 -0.04 3.26 2.77 1babA1 HIS 113 HB3 -0.26 -0.08 0.05 -0.04 3.20 2.88 1babA1 HIS 113 HD2 -0.63 0.22 -0.03 -0.04 6.97 6.49 1babA1 HIS 113 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.56 1babA1 LEU 114 H -0.11 0.46 -0.08 -0.55 8.37 8.09 1babA1 LEU 114 HA 0.03 0.15 0.84 -0.75 4.35 4.60 1babA1 LEU 114 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 1babA1 LEU 114 HB3 0.09 -0.21 0.07 -0.04 1.64 1.55 1babA1 LEU 114 HG 0.02 0.07 -0.12 -0.04 1.64 1.58 1babA1 LEU 114 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 1babA1 LEU 114 HD23 0.07 0.04 -0.17 -0.04 0.89 0.79 1babA1 PRO 115 HA 0.01 0.14 0.38 -0.51 4.44 4.47 1babA1 PRO 115 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 1babA1 PRO 115 HB3 -0.03 0.07 0.06 -0.04 2.02 2.09 1babA1 PRO 115 HG2 -0.00 -0.07 0.07 -0.04 2.03 1.99 1babA1 PRO 115 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 1babA1 PRO 115 HD2 -0.01 0.26 -0.03 -0.04 3.68 3.86 1babA1 PRO 115 HD3 -0.06 0.20 -0.43 -0.04 3.65 3.32 1babA1 ALA 116 H 0.03 0.13 -0.14 -0.55 8.40 7.87 1babA1 ALA 116 HA 0.03 0.10 0.30 -0.75 4.34 4.02 1babA1 ALA 116 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1babA1 GLU 117 H 0.07 0.10 -0.29 -0.55 8.60 7.93 1babA1 GLU 117 HA 0.05 0.15 0.65 -0.75 4.29 4.39 1babA1 GLU 117 HB2 0.10 0.08 -0.03 -0.04 2.09 2.20 1babA1 GLU 117 HB3 0.07 -0.05 0.06 -0.04 1.99 2.03 1babA1 GLU 117 HG2 0.05 0.06 -0.03 -0.04 2.34 2.38 1babA1 GLU 117 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.27 1babA1 PHE 118 H 0.19 0.48 -0.26 -0.55 8.34 8.20 1babA1 PHE 118 HA 0.03 0.01 0.55 -0.75 4.62 4.45 1babA1 PHE 118 HB2 -0.01 0.10 0.05 -0.04 3.15 3.24 1babA1 PHE 118 HB3 -0.02 0.07 0.17 -0.04 3.06 3.25 1babA1 PHE 118 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.17 1babA1 PHE 118 HE2 -0.23 -0.02 -0.04 -0.04 7.38 7.04 1babA1 PHE 118 HZ -0.70 -0.02 -0.03 -0.04 7.32 6.52 1babA1 THR 119 H -0.04 0.34 -0.08 -0.55 8.28 7.95 1babA1 THR 119 HA 0.00 0.22 0.54 -0.75 4.39 4.40 1babA1 THR 119 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1babA1 THR 119 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1babA1 PRO 120 HA -0.06 0.12 0.38 -0.51 4.44 4.37 1babA1 PRO 120 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.30 1babA1 PRO 120 HB3 -0.04 0.07 0.09 -0.04 2.02 2.09 1babA1 PRO 120 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 1babA1 PRO 120 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1babA1 PRO 120 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1babA1 PRO 120 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 1babA1 ALA 121 H -0.04 0.16 -0.10 -0.55 8.40 7.87 1babA1 ALA 121 HA -0.05 0.09 0.45 -0.75 4.34 4.09 1babA1 ALA 121 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1babA1 VAL 122 H -0.07 0.11 -0.25 -0.55 8.24 7.48 1babA1 VAL 122 HA -0.03 0.01 0.43 -0.75 4.13 3.80 1babA1 VAL 122 HB -0.10 0.02 0.22 -0.04 2.12 2.22 1babA1 VAL 122 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1babA1 VAL 122 HG23 -0.00 0.00 0.09 -0.04 0.95 1.00 1babA1 HIS 123 H -0.26 0.71 -0.12 -0.55 8.41 8.19 1babA1 HIS 123 HA -0.48 0.02 0.39 -0.75 4.63 3.80 1babA1 HIS 123 HB2 -0.99 0.12 -0.04 -0.04 3.26 2.32 1babA1 HIS 123 HB3 -0.28 0.10 0.12 -0.04 3.20 3.09 1babA1 HIS 123 HD2 0.05 -0.10 -0.12 -0.04 6.97 6.76 1babA1 HIS 123 HE1 0.16 0.01 -0.05 -0.04 7.75 7.83 1babA1 ALA 124 H -0.06 0.58 -0.19 -0.55 8.40 8.17 1babA1 ALA 124 HA -0.04 0.02 0.42 -0.75 4.34 3.99 1babA1 ALA 124 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1babA1 SER 125 H -0.00 0.54 -0.11 -0.55 8.46 8.34 1babA1 SER 125 HA 0.04 -0.03 0.45 -0.75 4.49 4.19 1babA1 SER 125 HB2 0.01 0.11 0.17 -0.04 3.95 4.19 1babA1 SER 125 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 1babA1 LEU 126 H 0.07 0.77 -0.09 -0.55 8.37 8.57 1babA1 LEU 126 HA 0.19 0.00 0.49 -0.75 4.35 4.28 1babA1 LEU 126 HB2 0.18 0.12 0.12 -0.04 1.64 2.02 1babA1 LEU 126 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.79 1babA1 LEU 126 HG 0.11 0.04 -0.02 -0.04 1.64 1.73 1babA1 LEU 126 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.05 1babA1 LEU 126 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.04 1babA1 ASP 127 H 0.15 0.64 -0.15 -0.55 8.40 8.49 1babA1 ASP 127 HA 0.14 0.01 0.43 -0.75 4.63 4.46 1babA1 ASP 127 HB2 0.22 0.09 0.11 -0.04 2.71 3.09 1babA1 ASP 127 HB3 0.09 0.09 0.11 -0.04 2.70 2.95 1babA1 LYS 128 H 0.08 0.55 -0.16 -0.55 8.42 8.33 1babA1 LYS 128 HA 0.03 0.04 0.37 -0.75 4.32 4.01 1babA1 LYS 128 HB2 0.06 0.06 0.06 -0.04 1.87 2.01 1babA1 LYS 128 HB3 0.04 -0.05 -0.11 -0.04 1.79 1.63 1babA1 LYS 128 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1babA1 LYS 128 HG3 0.03 0.22 0.07 -0.04 1.46 1.74 1babA1 LYS 128 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1babA1 LYS 128 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.56 1babA1 LYS 128 HE2 0.02 -0.06 -0.12 -0.04 2.99 2.79 1babA1 LYS 128 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1babA1 PHE 129 H 0.20 0.58 -0.20 -0.55 8.34 8.37 1babA1 PHE 129 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 1babA1 PHE 129 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.17 1babA1 PHE 129 HB3 -0.01 0.11 0.21 -0.04 3.06 3.33 1babA1 PHE 129 HD2 -0.08 0.01 -0.02 -0.04 7.28 7.16 1babA1 PHE 129 HE2 -0.31 0.03 -0.12 -0.04 7.38 6.94 1babA1 PHE 129 HZ -0.31 0.05 -0.12 -0.04 7.32 6.89 1babA1 LEU 130 H 0.07 0.68 -0.10 -0.55 8.37 8.48 1babA1 LEU 130 HA -0.35 -0.01 0.39 -0.75 4.35 3.62 1babA1 LEU 130 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 1babA1 LEU 130 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 1babA1 LEU 130 HG 0.17 0.11 0.05 -0.04 1.64 1.93 1babA1 LEU 130 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.98 1babA1 LEU 130 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1babA1 ALA 131 H -0.03 0.55 -0.25 -0.55 8.40 8.11 1babA1 ALA 131 HA -0.06 -0.02 0.47 -0.75 4.34 3.97 1babA1 ALA 131 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 1babA1 SER 132 H -0.12 0.52 -0.22 -0.55 8.46 8.10 1babA1 SER 132 HA -0.10 0.05 0.36 -0.75 4.49 4.05 1babA1 SER 132 HB2 -0.12 0.08 0.11 -0.04 3.95 3.99 1babA1 SER 132 HB3 -0.07 -0.06 0.00 -0.04 3.93 3.76 1babA1 VAL 133 H -0.37 0.61 -0.07 -0.55 8.24 7.86 1babA1 VAL 133 HA -0.24 0.01 0.43 -0.75 4.13 3.57 1babA1 VAL 133 HB -0.40 0.11 0.15 -0.04 2.12 1.94 1babA1 VAL 133 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.59 1babA1 VAL 133 HG23 -0.77 0.02 -0.02 -0.04 0.95 0.14 1babA1 SER 134 H -0.19 0.59 -0.24 -0.55 8.46 8.08 1babA1 SER 134 HA -0.34 -0.03 0.32 -0.75 4.49 3.68 1babA1 SER 134 HB2 -0.13 0.15 0.13 -0.04 3.95 4.06 1babA1 SER 134 HB3 -0.16 -0.08 -0.02 -0.04 3.93 3.63 1babA1 THR 135 H -0.18 0.61 -0.17 -0.55 8.28 7.99 1babA1 THR 135 HA -0.22 -0.01 0.40 -0.75 4.39 3.81 1babA1 THR 135 HB -0.12 0.12 0.16 -0.04 4.32 4.43 1babA1 THR 135 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.97 1babA1 VAL 136 H -0.17 0.58 -0.15 -0.55 8.24 7.94 1babA1 VAL 136 HA -0.11 0.01 0.51 -0.75 4.13 3.79 1babA1 VAL 136 HB -0.13 0.13 0.15 -0.04 2.12 2.23 1babA1 VAL 136 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.62 1babA1 VAL 136 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.82 1babA1 LEU 137 H -0.27 0.61 -0.11 -0.55 8.37 8.05 1babA1 LEU 137 HA -0.14 -0.02 0.38 -0.75 4.35 3.81 1babA1 LEU 137 HB2 -0.52 0.07 0.05 -0.04 1.64 1.20 1babA1 LEU 137 HB3 -0.38 -0.05 0.00 -0.04 1.64 1.17 1babA1 LEU 137 HG -0.17 0.13 -0.03 -0.04 1.64 1.52 1babA1 LEU 137 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 1babA1 LEU 137 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 1babA1 THR 138 H -0.39 0.39 -0.45 -0.55 8.28 7.28 1babA1 THR 138 HA -0.49 0.17 0.90 -0.75 4.39 4.21 1babA1 THR 138 HB -0.98 -0.07 0.16 -0.04 4.32 3.39 1babA1 THR 138 HG23 -1.10 0.00 -0.05 -0.04 1.22 0.03 1babA1 SER 139 H -0.13 0.43 -0.20 -0.55 8.46 8.01 1babA1 SER 139 HA -0.08 0.04 0.28 -0.75 4.49 3.97 1babA1 SER 139 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.89 1babA1 SER 139 HB3 -0.09 0.13 0.18 -0.04 3.93 4.11 1babA1 LYS 140 H 0.05 0.14 -0.42 -0.55 8.42 7.64 1babA1 LYS 140 HA 0.04 0.22 0.81 -0.75 4.32 4.63 1babA1 LYS 140 HB2 -0.05 0.08 -0.06 -0.04 1.87 1.80 1babA1 LYS 140 HB3 0.02 -0.02 0.10 -0.04 1.79 1.86 1babA1 LYS 140 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 1babA1 LYS 140 HG3 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1babA1 LYS 140 HD2 -0.02 0.00 -0.22 -0.04 1.69 1.41 1babA1 LYS 140 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1babA1 LYS 140 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1babA1 LYS 140 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 1babA1 TYR 141 H 0.24 0.41 -0.29 -0.55 8.29 8.09 1babA1 TYR 141 HA -0.04 0.06 0.34 -0.75 4.56 4.17 1babA1 TYR 141 HB2 -0.04 0.13 0.11 -0.04 3.06 3.22 1babA1 TYR 141 HB3 -0.00 -0.06 -0.05 -0.04 2.98 2.82 1babA1 TYR 141 HD2 -0.03 -0.11 -0.02 -0.04 7.15 6.95 1babA1 TYR 141 HE2 0.03 0.12 -0.12 -0.04 6.85 6.85 1babA1 ARG 142 H 0.10 0.35 -0.36 -0.55 8.46 7.99 1babA1 ARG 142 HA 0.07 0.18 0.29 -0.75 4.34 4.13 1babA1 ARG 142 HB2 0.05 -0.03 0.06 -0.04 1.90 1.93 1babA1 ARG 142 HB3 0.08 0.17 -0.08 -0.04 1.80 1.92 1babA1 ARG 142 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.53 1babA1 ARG 142 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 1babA1 ARG 142 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1babA1 ARG 142 HD3 0.06 0.03 -0.05 -0.04 3.22 3.21