============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 4 0.900 74.064 32.081 30.780 -99.200 -91.000 HIS 10 0.900 67.794 17.193 18.451 -99.200 -91.000 HIS 20 0.900 50.084 33.138 28.818 -99.200 -91.000 PHE 51 1.000 56.572 11.750 33.746 -99.200 -91.000 PHE 83 1.000 59.030 14.632 39.731 -99.200 -91.000 PHE 88 1.000 55.690 20.864 36.735 -99.200 -91.000 TYR 95 0.840 45.811 14.563 37.988 -99.200 -91.000 HIS 98 0.900 46.741 7.290 27.658 -99.200 -91.000 PHE 101 1.000 48.555 13.192 28.244 -99.200 -91.000 PHE 117 1.000 60.515 0.096 28.561 -99.200 -91.000 TYR 120 0.840 47.512 4.430 31.571 -99.200 -91.000 PHE 131 1.000 55.699 39.583 28.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ogfA1 MET 1 HA -0.02 -0.09 0.17 -0.75 4.52 3.82 1ogfA1 MET 1 HB2 -0.03 -0.02 -0.06 -0.04 2.15 2.00 1ogfA1 MET 1 HB3 -0.03 0.09 -0.03 -0.04 2.03 2.03 1ogfA1 MET 1 HG2 -0.02 -0.03 0.04 -0.04 2.63 2.58 1ogfA1 MET 1 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.50 1ogfA1 MET 1 HE3 -0.02 0.02 0.00 -0.04 2.10 2.06 1ogfA1 LYS 2 H -0.03 0.06 0.06 -0.55 8.42 7.96 1ogfA1 LYS 2 HA -0.05 -0.01 0.50 -0.75 4.32 4.00 1ogfA1 LYS 2 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1ogfA1 LYS 2 HB3 -0.03 0.04 0.05 -0.04 1.79 1.81 1ogfA1 LYS 2 HG2 -0.02 0.27 -0.10 -0.04 1.46 1.57 1ogfA1 LYS 2 HG3 -0.03 -0.10 0.05 -0.04 1.46 1.34 1ogfA1 LYS 2 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1ogfA1 LYS 2 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1ogfA1 LYS 2 HE2 -0.00 -0.11 -0.07 -0.04 2.99 2.76 1ogfA1 LYS 2 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1ogfA1 LYS 3 H -0.16 0.04 0.19 -0.55 8.42 7.94 1ogfA1 LYS 3 HA -0.16 0.14 0.50 -0.75 4.32 4.05 1ogfA1 LYS 3 HB2 -0.52 -0.07 0.18 -0.04 1.87 1.41 1ogfA1 LYS 3 HB3 -0.96 -0.02 -0.05 -0.04 1.79 0.73 1ogfA1 LYS 3 HG2 -0.15 0.01 0.01 -0.04 1.46 1.30 1ogfA1 LYS 3 HG3 -0.15 0.09 0.05 -0.04 1.46 1.41 1ogfA1 LYS 3 HD2 -0.14 -0.02 0.03 -0.04 1.69 1.52 1ogfA1 LYS 3 HD3 -0.17 -0.02 -0.00 -0.04 1.68 1.44 1ogfA1 LYS 3 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1ogfA1 LYS 3 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1ogfA1 HIS 4 H -0.22 0.02 0.05 -0.55 8.41 7.71 1ogfA1 HIS 4 HA 0.00 0.25 0.88 -0.75 4.63 5.01 1ogfA1 HIS 4 HB2 0.00 0.01 -0.02 -0.04 3.26 3.22 1ogfA1 HIS 4 HB3 0.00 -0.04 0.12 -0.04 3.20 3.24 1ogfA1 HIS 4 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 1ogfA1 HIS 4 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 1ogfA1 GLY 5 H 0.11 0.07 0.09 -0.55 8.43 8.15 1ogfA1 GLY 5 HA2 0.05 0.03 0.32 -0.51 4.01 3.89 1ogfA1 GLY 5 HA3 0.05 0.14 0.52 -0.51 4.01 4.21 1ogfA1 ILE 6 H 0.03 0.11 0.09 -0.55 8.25 7.93 1ogfA1 ILE 6 HA 0.02 0.02 0.36 -0.75 4.18 3.82 1ogfA1 ILE 6 HB 0.02 0.07 0.04 -0.04 1.89 1.99 1ogfA1 ILE 6 HG12 0.02 -0.23 -0.04 -0.04 1.49 1.20 1ogfA1 ILE 6 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 1ogfA1 ILE 6 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1ogfA1 ILE 6 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1ogfA1 LEU 7 H 0.01 0.05 0.13 -0.55 8.37 8.01 1ogfA1 LEU 7 HA -0.00 0.25 0.43 -0.75 4.35 4.27 1ogfA1 LEU 7 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 1ogfA1 LEU 7 HB3 0.00 -0.10 0.09 -0.04 1.64 1.59 1ogfA1 LEU 7 HG -0.01 -0.07 -0.24 -0.04 1.64 1.28 1ogfA1 LEU 7 HD13 -0.01 0.03 0.03 -0.04 0.93 0.93 1ogfA1 LEU 7 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1ogfA1 ASN 8 H 0.00 0.01 -0.08 -0.55 8.53 7.92 1ogfA1 ASN 8 HA -0.04 0.10 0.47 -0.75 4.76 4.53 1ogfA1 ASN 8 HB2 0.01 0.08 0.09 -0.04 2.88 3.01 1ogfA1 ASN 8 HB3 0.02 -0.06 0.07 -0.04 2.79 2.78 1ogfA1 ASN 8 HD21 0.09 0.07 -0.01 -0.04 7.03 7.15 1ogfA1 ASN 8 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 1ogfA1 SER 9 H -0.14 0.18 0.22 -0.55 8.46 8.17 1ogfA1 SER 9 HA -0.06 0.17 0.39 -0.75 4.49 4.24 1ogfA1 SER 9 HB2 -0.11 0.04 0.04 -0.04 3.95 3.88 1ogfA1 SER 9 HB3 -0.11 0.10 0.14 -0.04 3.93 4.02 1ogfA1 HIS 10 H -0.35 0.08 -0.09 -0.55 8.41 7.50 1ogfA1 HIS 10 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1ogfA1 HIS 10 HB2 0.02 -0.05 -0.01 -0.04 3.26 3.19 1ogfA1 HIS 10 HB3 0.01 0.07 -0.01 -0.04 3.20 3.23 1ogfA1 HIS 10 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 1ogfA1 HIS 10 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 1ogfA1 LEU 11 H 0.07 0.02 -0.32 -0.55 8.37 7.60 1ogfA1 LEU 11 HA 0.06 0.09 0.38 -0.75 4.35 4.13 1ogfA1 LEU 11 HB2 0.03 0.06 -0.00 -0.04 1.64 1.69 1ogfA1 LEU 11 HB3 0.04 0.03 -0.05 -0.04 1.64 1.63 1ogfA1 LEU 11 HG 0.07 -0.08 -0.02 -0.04 1.64 1.56 1ogfA1 LEU 11 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 1ogfA1 LEU 11 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 1ogfA1 ALA 12 H 0.02 0.60 -0.22 -0.55 8.40 8.25 1ogfA1 ALA 12 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 1ogfA1 ALA 12 HB3 0.01 0.07 0.02 -0.04 1.41 1.47 1ogfA1 LYS 13 H 0.03 0.41 -0.32 -0.55 8.42 7.99 1ogfA1 LYS 13 HA 0.03 0.03 0.37 -0.75 4.32 3.99 1ogfA1 LYS 13 HB2 0.06 0.13 0.11 -0.04 1.87 2.12 1ogfA1 LYS 13 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 1ogfA1 LYS 13 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 1ogfA1 LYS 13 HG3 0.03 0.17 0.09 -0.04 1.46 1.70 1ogfA1 LYS 13 HD2 0.09 -0.04 -0.03 -0.04 1.69 1.67 1ogfA1 LYS 13 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1ogfA1 LYS 13 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1ogfA1 LYS 13 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1ogfA1 ILE 14 H 0.04 0.28 -0.29 -0.55 8.25 7.74 1ogfA1 ILE 14 HA 0.03 0.07 0.44 -0.75 4.18 3.96 1ogfA1 ILE 14 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1ogfA1 ILE 14 HG12 0.05 0.21 0.04 -0.04 1.49 1.75 1ogfA1 ILE 14 HG13 0.04 -0.10 -0.08 -0.04 1.21 1.02 1ogfA1 ILE 14 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.70 1ogfA1 ILE 14 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1ogfA1 LEU 15 H 0.03 0.60 -0.01 -0.55 8.37 8.45 1ogfA1 LEU 15 HA 0.03 -0.01 0.39 -0.75 4.35 4.00 1ogfA1 LEU 15 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 1ogfA1 LEU 15 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1ogfA1 LEU 15 HG 0.03 0.16 -0.05 -0.04 1.64 1.74 1ogfA1 LEU 15 HD13 0.03 0.01 -0.11 -0.04 0.93 0.81 1ogfA1 LEU 15 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1ogfA1 ALA 16 H 0.03 0.48 -0.29 -0.55 8.40 8.07 1ogfA1 ALA 16 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 1ogfA1 ALA 16 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1ogfA1 ASP 17 H 0.02 0.32 -0.33 -0.55 8.40 7.87 1ogfA1 ASP 17 HA 0.02 0.11 0.71 -0.75 4.63 4.72 1ogfA1 ASP 17 HB2 0.02 0.10 0.11 -0.04 2.71 2.90 1ogfA1 ASP 17 HB3 0.02 -0.08 0.07 -0.04 2.70 2.67 1ogfA1 LEU 18 H 0.02 0.29 -0.24 -0.55 8.37 7.90 1ogfA1 LEU 18 HA 0.02 -0.10 0.39 -0.75 4.35 3.90 1ogfA1 LEU 18 HB2 0.03 0.17 0.17 -0.04 1.64 1.96 1ogfA1 LEU 18 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1ogfA1 LEU 18 HG 0.02 0.17 0.05 -0.04 1.64 1.84 1ogfA1 LEU 18 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 1ogfA1 LEU 18 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.73 1ogfA1 GLY 19 H 0.03 0.05 0.26 -0.55 8.43 8.22 1ogfA1 GLY 19 HA2 0.05 0.18 0.86 -0.51 4.01 4.59 1ogfA1 GLY 19 HA3 0.04 0.02 0.35 -0.51 4.01 3.92 1ogfA1 HIS 20 H 0.10 0.07 0.13 -0.55 8.41 8.17 1ogfA1 HIS 20 HA -0.05 0.24 0.31 -0.75 4.63 4.37 1ogfA1 HIS 20 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.18 1ogfA1 HIS 20 HB3 -0.04 -0.04 0.13 -0.04 3.20 3.19 1ogfA1 HIS 20 HD2 -0.05 0.33 0.15 -0.04 6.97 7.35 1ogfA1 HIS 20 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.61 1ogfA1 THR 21 H 0.18 0.62 0.29 -0.55 8.28 8.82 1ogfA1 THR 21 HA -0.00 0.05 0.34 -0.75 4.39 4.03 1ogfA1 THR 21 HB -0.09 -0.08 0.14 -0.04 4.32 4.24 1ogfA1 THR 21 HG23 -0.40 -0.04 -0.30 -0.04 1.22 0.44 1ogfA1 ASP 22 H 0.02 0.48 -0.11 -0.55 8.40 8.24 1ogfA1 ASP 22 HA -0.01 0.07 0.47 -0.75 4.63 4.40 1ogfA1 ASP 22 HB2 0.02 -0.00 0.19 -0.04 2.71 2.87 1ogfA1 ASP 22 HB3 0.00 0.01 0.08 -0.04 2.70 2.76 1ogfA1 LYS 23 H -0.02 0.19 0.26 -0.55 8.42 8.29 1ogfA1 LYS 23 HA -0.01 0.39 1.29 -0.75 4.32 5.23 1ogfA1 LYS 23 HB2 -0.04 -0.05 -0.01 -0.04 1.87 1.72 1ogfA1 LYS 23 HB3 -0.04 -0.00 -0.05 -0.04 1.79 1.65 1ogfA1 LYS 23 HG2 -0.03 -0.01 -0.21 -0.04 1.46 1.17 1ogfA1 LYS 23 HG3 -0.03 0.11 -0.14 -0.04 1.46 1.36 1ogfA1 LYS 23 HD2 -0.05 0.01 -0.09 -0.04 1.69 1.51 1ogfA1 LYS 23 HD3 -0.06 -0.07 -0.13 -0.04 1.68 1.37 1ogfA1 LYS 23 HE2 -0.05 -0.06 -0.06 -0.04 2.99 2.78 1ogfA1 LYS 23 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.77 1ogfA1 ILE 24 H -0.00 0.52 0.41 -0.55 8.25 8.63 1ogfA1 ILE 24 HA 0.00 0.16 1.06 -0.75 4.18 4.65 1ogfA1 ILE 24 HB 0.03 0.00 0.10 -0.04 1.89 1.98 1ogfA1 ILE 24 HG12 0.02 0.09 0.06 -0.04 1.49 1.62 1ogfA1 ILE 24 HG13 0.03 -0.10 -0.18 -0.04 1.21 0.92 1ogfA1 ILE 24 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 1ogfA1 ILE 24 HD13 0.04 0.00 -0.10 -0.04 0.88 0.77 1ogfA1 VAL 25 H 0.03 0.47 0.38 -0.55 8.24 8.57 1ogfA1 VAL 25 HA 0.08 0.29 1.24 -0.75 4.13 4.98 1ogfA1 VAL 25 HB 0.04 -0.06 0.18 -0.04 2.12 2.25 1ogfA1 VAL 25 HG13 0.17 0.00 -0.16 -0.04 0.97 0.94 1ogfA1 VAL 25 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 1ogfA1 ILE 26 H 0.19 0.65 0.40 -0.55 8.25 8.94 1ogfA1 ILE 26 HA 0.12 0.20 0.96 -0.75 4.18 4.71 1ogfA1 ILE 26 HB 0.18 -0.04 0.15 -0.04 1.89 2.14 1ogfA1 ILE 26 HG12 0.06 0.04 -0.08 -0.04 1.49 1.47 1ogfA1 ILE 26 HG13 0.07 -0.03 -0.27 -0.04 1.21 0.93 1ogfA1 ILE 26 HG23 0.09 -0.00 -0.07 -0.04 0.93 0.90 1ogfA1 ILE 26 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 1ogfA1 ALA 27 H 0.15 0.81 0.38 -0.55 8.40 9.19 1ogfA1 ALA 27 HA 0.17 0.15 1.24 -0.75 4.34 5.15 1ogfA1 ALA 27 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.41 1ogfA1 ASP 28 H 0.00 0.05 0.14 -0.55 8.40 8.05 1ogfA1 ASP 28 HA 0.06 -0.04 0.62 -0.75 4.63 4.52 1ogfA1 ASP 28 HB2 -0.07 0.20 0.20 -0.04 2.71 3.00 1ogfA1 ASP 28 HB3 -0.13 0.09 0.18 -0.04 2.70 2.80 1ogfA1 ALA 29 H 0.00 0.70 0.16 -0.55 8.40 8.71 1ogfA1 ALA 29 HA 0.02 0.18 0.34 -0.75 4.34 4.13 1ogfA1 ALA 29 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.34 1ogfA1 GLY 30 H -0.12 -0.09 -0.60 -0.55 8.43 7.08 1ogfA1 GLY 30 HA2 -0.11 0.28 0.85 -0.51 4.01 4.52 1ogfA1 GLY 30 HA3 -0.16 -0.07 0.16 -0.51 4.01 3.43 1ogfA1 LEU 31 H -0.02 0.16 -0.12 -0.55 8.37 7.83 1ogfA1 LEU 31 HA 0.04 0.04 0.40 -0.75 4.35 4.07 1ogfA1 LEU 31 HB2 0.07 -0.19 0.06 -0.04 1.64 1.53 1ogfA1 LEU 31 HB3 0.07 0.04 -0.00 -0.04 1.64 1.71 1ogfA1 LEU 31 HG 0.10 0.35 -0.20 -0.04 1.64 1.84 1ogfA1 LEU 31 HD13 0.26 -0.03 -0.01 -0.04 0.93 1.11 1ogfA1 LEU 31 HD23 0.22 -0.03 -0.10 -0.04 0.89 0.94 1ogfA1 PRO 32 HA 0.00 0.07 0.48 -0.51 4.44 4.49 1ogfA1 PRO 32 HB2 0.00 0.04 -0.10 -0.04 2.28 2.19 1ogfA1 PRO 32 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1ogfA1 PRO 32 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1ogfA1 PRO 32 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 1ogfA1 PRO 32 HD2 0.08 -0.04 0.21 -0.04 3.68 3.89 1ogfA1 PRO 32 HD3 0.03 0.21 0.19 -0.04 3.65 4.04 1ogfA1 VAL 33 H 0.00 0.14 0.08 -0.55 8.24 7.91 1ogfA1 VAL 33 HA 0.00 0.19 0.74 -0.75 4.13 4.31 1ogfA1 VAL 33 HB 0.00 -0.07 0.08 -0.04 2.12 2.08 1ogfA1 VAL 33 HG13 -0.00 0.06 -0.19 -0.04 0.97 0.79 1ogfA1 VAL 33 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1ogfA1 PRO 34 HA -0.02 -0.04 0.35 -0.51 4.44 4.23 1ogfA1 PRO 34 HB2 -0.03 0.13 -0.10 -0.04 2.28 2.24 1ogfA1 PRO 34 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 1ogfA1 PRO 34 HG2 -0.05 0.04 -0.32 -0.04 2.03 1.66 1ogfA1 PRO 34 HG3 -0.03 0.00 -0.08 -0.04 2.03 1.88 1ogfA1 PRO 34 HD2 -0.02 0.14 0.03 -0.04 3.68 3.79 1ogfA1 PRO 34 HD3 -0.02 0.22 0.16 -0.04 3.65 3.97 1ogfA1 ASP 35 H -0.01 0.05 0.14 -0.55 8.40 8.03 1ogfA1 ASP 35 HA -0.01 0.06 0.45 -0.75 4.63 4.38 1ogfA1 ASP 35 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1ogfA1 ASP 35 HB3 -0.01 0.02 0.01 -0.04 2.70 2.67 1ogfA1 GLY 36 H -0.01 0.11 0.12 -0.55 8.43 8.10 1ogfA1 GLY 36 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1ogfA1 GLY 36 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24 1ogfA1 VAL 37 H -0.01 0.37 -0.43 -0.55 8.24 7.62 1ogfA1 VAL 37 HA -0.01 0.20 0.68 -0.75 4.13 4.24 1ogfA1 VAL 37 HB -0.01 0.04 -0.05 -0.04 2.12 2.06 1ogfA1 VAL 37 HG13 -0.01 0.03 -0.34 -0.04 0.97 0.61 1ogfA1 VAL 37 HG23 -0.02 0.07 -0.17 -0.04 0.95 0.78 1ogfA1 LEU 38 H -0.01 0.28 0.09 -0.55 8.37 8.18 1ogfA1 LEU 38 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 1ogfA1 LEU 38 HB2 -0.01 0.04 0.13 -0.04 1.64 1.75 1ogfA1 LEU 38 HB3 -0.00 0.14 0.22 -0.04 1.64 1.96 1ogfA1 LEU 38 HG -0.02 -0.08 -0.46 -0.04 1.64 1.03 1ogfA1 LEU 38 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 1ogfA1 LEU 38 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1ogfA1 LYS 39 H -0.02 0.16 0.19 -0.55 8.42 8.20 1ogfA1 LYS 39 HA -0.00 0.25 1.03 -0.75 4.32 4.85 1ogfA1 LYS 39 HB2 -0.00 0.10 0.02 -0.04 1.87 1.94 1ogfA1 LYS 39 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.86 1ogfA1 LYS 39 HG2 0.00 -0.08 -0.35 -0.04 1.46 0.99 1ogfA1 LYS 39 HG3 0.01 0.03 -0.07 -0.04 1.46 1.40 1ogfA1 LYS 39 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1ogfA1 LYS 39 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1ogfA1 LYS 39 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1ogfA1 LYS 39 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1ogfA1 ILE 40 H 0.01 0.64 0.21 -0.55 8.25 8.55 1ogfA1 ILE 40 HA -0.07 0.15 0.83 -0.75 4.18 4.33 1ogfA1 ILE 40 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 1ogfA1 ILE 40 HG12 -0.07 0.02 -0.12 -0.04 1.49 1.28 1ogfA1 ILE 40 HG13 -0.02 -0.01 -0.35 -0.04 1.21 0.79 1ogfA1 ILE 40 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.80 1ogfA1 ILE 40 HD13 0.06 -0.02 -0.25 -0.04 0.88 0.63 1ogfA1 ASP 41 H -0.01 0.25 0.04 -0.55 8.40 8.13 1ogfA1 ASP 41 HA 0.04 0.03 0.82 -0.75 4.63 4.76 1ogfA1 ASP 41 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 1ogfA1 ASP 41 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 1ogfA1 LEU 42 H 0.05 0.59 0.36 -0.55 8.37 8.82 1ogfA1 LEU 42 HA 0.05 0.14 0.71 -0.75 4.35 4.49 1ogfA1 LEU 42 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 1ogfA1 LEU 42 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 1ogfA1 LEU 42 HG 0.06 0.10 -0.07 -0.04 1.64 1.68 1ogfA1 LEU 42 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.87 1ogfA1 LEU 42 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1ogfA1 SER 43 H 0.05 0.11 -0.09 -0.55 8.46 7.98 1ogfA1 SER 43 HA 0.05 -0.02 0.39 -0.75 4.49 4.15 1ogfA1 SER 43 HB2 0.07 -0.03 -0.11 -0.04 3.95 3.84 1ogfA1 SER 43 HB3 0.07 0.09 -0.27 -0.04 3.93 3.78 1ogfA1 LEU 44 H 0.02 0.51 0.43 -0.55 8.37 8.79 1ogfA1 LEU 44 HA 0.02 0.18 0.90 -0.75 4.35 4.70 1ogfA1 LEU 44 HB2 0.01 0.06 -0.05 -0.04 1.64 1.63 1ogfA1 LEU 44 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1ogfA1 LEU 44 HG -0.01 -0.01 -0.20 -0.04 1.64 1.39 1ogfA1 LEU 44 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1ogfA1 LEU 44 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1ogfA1 LYS 45 H -0.01 0.46 0.39 -0.55 8.42 8.70 1ogfA1 LYS 45 HA -0.04 0.12 0.49 -0.75 4.32 4.14 1ogfA1 LYS 45 HB2 -0.06 0.02 0.15 -0.04 1.87 1.94 1ogfA1 LYS 45 HB3 -0.03 0.12 -0.18 -0.04 1.79 1.66 1ogfA1 LYS 45 HG2 -0.04 -0.17 -0.10 -0.04 1.46 1.11 1ogfA1 LYS 45 HG3 -0.08 0.20 -0.20 -0.04 1.46 1.34 1ogfA1 LYS 45 HD2 -0.03 0.00 -0.11 -0.04 1.69 1.52 1ogfA1 LYS 45 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1ogfA1 LYS 45 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1ogfA1 LYS 45 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.94 1ogfA1 PRO 46 HA -0.60 0.08 0.51 -0.51 4.44 3.93 1ogfA1 PRO 46 HB2 -0.46 0.01 0.13 -0.04 2.28 1.93 1ogfA1 PRO 46 HB3 -1.55 0.02 0.13 -0.04 2.02 0.58 1ogfA1 PRO 46 HG2 -0.32 0.05 0.11 -0.04 2.03 1.83 1ogfA1 PRO 46 HG3 -0.51 0.06 0.10 -0.04 2.03 1.64 1ogfA1 PRO 46 HD2 -0.17 0.11 0.21 -0.04 3.68 3.80 1ogfA1 PRO 46 HD3 -0.12 0.15 0.22 -0.04 3.65 3.86 1ogfA1 GLY 47 H -0.09 0.77 0.32 -0.55 8.43 8.89 1ogfA1 GLY 47 HA2 0.00 -0.19 0.32 -0.51 4.01 3.63 1ogfA1 GLY 47 HA3 -0.07 0.15 0.58 -0.51 4.01 4.17 1ogfA1 LEU 48 H -0.04 0.66 -0.38 -0.55 8.37 8.06 1ogfA1 LEU 48 HA 0.01 -0.04 0.90 -0.75 4.35 4.47 1ogfA1 LEU 48 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1ogfA1 LEU 48 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1ogfA1 LEU 48 HG -0.04 0.11 -0.20 -0.04 1.64 1.47 1ogfA1 LEU 48 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1ogfA1 LEU 48 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 1ogfA1 PRO 49 HA 0.01 0.10 0.44 -0.51 4.44 4.48 1ogfA1 PRO 49 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 1ogfA1 PRO 49 HB3 0.02 0.11 0.07 -0.04 2.02 2.18 1ogfA1 PRO 49 HG2 0.05 -0.13 0.02 -0.04 2.03 1.93 1ogfA1 PRO 49 HG3 0.04 0.13 -0.03 -0.04 2.03 2.13 1ogfA1 PRO 49 HD2 0.04 0.02 0.19 -0.04 3.68 3.90 1ogfA1 PRO 49 HD3 0.03 0.32 -0.08 -0.04 3.65 3.88 1ogfA1 ALA 50 H 0.01 0.13 0.19 -0.55 8.40 8.19 1ogfA1 ALA 50 HA 0.06 0.14 0.53 -0.75 4.34 4.32 1ogfA1 ALA 50 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 1ogfA1 PHE 51 H 0.18 0.16 0.20 -0.55 8.34 8.33 1ogfA1 PHE 51 HA 0.02 0.14 0.35 -0.75 4.62 4.37 1ogfA1 PHE 51 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1ogfA1 PHE 51 HB3 -0.04 -0.09 0.14 -0.04 3.06 3.03 1ogfA1 PHE 51 HD2 -0.00 -0.04 -0.16 -0.04 7.28 7.04 1ogfA1 PHE 51 HE2 0.11 0.09 -0.17 -0.04 7.38 7.37 1ogfA1 PHE 51 HZ 0.09 0.08 -0.30 -0.04 7.32 7.15 1ogfA1 GLN 52 H -0.04 0.05 -0.11 -0.55 8.47 7.83 1ogfA1 GLN 52 HA -0.70 0.15 0.38 -0.75 4.36 3.44 1ogfA1 GLN 52 HB2 -0.32 -0.07 0.07 -0.04 2.15 1.79 1ogfA1 GLN 52 HB3 -0.88 0.11 -0.07 -0.04 2.02 1.14 1ogfA1 GLN 52 HG2 -1.77 0.08 -0.02 -0.04 2.40 0.64 1ogfA1 GLN 52 HG3 -0.23 -0.08 0.01 -0.04 2.39 2.05 1ogfA1 GLN 52 HE21 -0.02 0.04 -0.06 -0.04 6.97 6.89 1ogfA1 GLN 52 HE22 -0.64 0.03 -0.04 -0.04 7.69 6.99 1ogfA1 ASP 53 H -0.11 0.00 -0.21 -0.55 8.40 7.53 1ogfA1 ASP 53 HA -0.03 0.10 0.35 -0.75 4.63 4.30 1ogfA1 ASP 53 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 1ogfA1 ASP 53 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 1ogfA1 THR 54 H -0.05 0.55 -0.21 -0.55 8.28 8.03 1ogfA1 THR 54 HA 0.00 0.01 0.38 -0.75 4.39 4.03 1ogfA1 THR 54 HB -0.04 0.08 0.05 -0.04 4.32 4.37 1ogfA1 THR 54 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.09 1ogfA1 ALA 55 H -0.18 0.57 -0.16 -0.55 8.40 8.08 1ogfA1 ALA 55 HA -0.00 0.00 0.35 -0.75 4.34 3.93 1ogfA1 ALA 55 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1ogfA1 ALA 56 H 0.07 0.44 -0.34 -0.55 8.40 8.03 1ogfA1 ALA 56 HA 0.03 0.07 0.42 -0.75 4.34 4.11 1ogfA1 ALA 56 HB3 0.12 0.02 0.07 -0.04 1.41 1.57 1ogfA1 VAL 57 H 0.02 0.44 -0.04 -0.55 8.24 8.12 1ogfA1 VAL 57 HA 0.01 0.04 0.39 -0.75 4.13 3.82 1ogfA1 VAL 57 HB 0.02 0.09 0.17 -0.04 2.12 2.36 1ogfA1 VAL 57 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1ogfA1 VAL 57 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1ogfA1 LEU 58 H 0.04 0.51 -0.16 -0.55 8.37 8.21 1ogfA1 LEU 58 HA 0.04 -0.02 0.31 -0.75 4.35 3.93 1ogfA1 LEU 58 HB2 0.07 0.11 0.07 -0.04 1.64 1.84 1ogfA1 LEU 58 HB3 0.08 0.01 -0.10 -0.04 1.64 1.59 1ogfA1 LEU 58 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 1ogfA1 LEU 58 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1ogfA1 LEU 58 HD23 0.03 0.02 -0.04 -0.04 0.89 0.87 1ogfA1 ALA 59 H 0.05 0.38 -0.37 -0.55 8.40 7.92 1ogfA1 ALA 59 HA 0.10 0.06 0.47 -0.75 4.34 4.23 1ogfA1 ALA 59 HB3 -0.19 0.03 0.10 -0.04 1.41 1.30 1ogfA1 GLU 60 H -0.00 0.41 -0.25 -0.55 8.60 8.21 1ogfA1 GLU 60 HA -0.03 0.07 0.52 -0.75 4.29 4.10 1ogfA1 GLU 60 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.09 1ogfA1 GLU 60 HB3 -0.00 0.12 0.15 -0.04 1.99 2.21 1ogfA1 GLU 60 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1ogfA1 GLU 60 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 1ogfA1 GLU 61 H 0.02 0.25 -0.32 -0.55 8.60 8.01 1ogfA1 GLU 61 HA 0.02 0.18 0.90 -0.75 4.29 4.63 1ogfA1 GLU 61 HB2 0.03 0.02 -0.02 -0.04 2.09 2.07 1ogfA1 GLU 61 HB3 0.02 -0.12 0.10 -0.04 1.99 1.95 1ogfA1 GLU 61 HG2 0.02 0.19 -0.17 -0.04 2.34 2.34 1ogfA1 GLU 61 HG3 0.02 -0.17 -0.09 -0.04 2.34 2.06 1ogfA1 MET 62 H 0.03 0.39 -0.10 -0.55 8.47 8.25 1ogfA1 MET 62 HA 0.03 0.14 0.93 -0.75 4.52 4.86 1ogfA1 MET 62 HB2 0.04 -0.07 -0.15 -0.04 2.15 1.93 1ogfA1 MET 62 HB3 0.06 0.15 0.01 -0.04 2.03 2.21 1ogfA1 MET 62 HG2 0.04 0.00 -0.57 -0.04 2.63 2.06 1ogfA1 MET 62 HG3 0.03 0.03 -0.07 -0.04 2.56 2.50 1ogfA1 MET 62 HE3 0.02 -0.00 -0.25 -0.04 2.10 1.82 1ogfA1 ALA 63 H 0.02 0.17 0.02 -0.55 8.40 8.06 1ogfA1 ALA 63 HA 0.02 0.16 0.53 -0.75 4.34 4.29 1ogfA1 ALA 63 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 1ogfA1 VAL 64 H 0.08 0.32 0.19 -0.55 8.24 8.28 1ogfA1 VAL 64 HA 0.04 0.12 0.63 -0.75 4.13 4.17 1ogfA1 VAL 64 HB 0.28 0.03 0.05 -0.04 2.12 2.44 1ogfA1 VAL 64 HG13 -0.10 -0.05 -0.13 -0.04 0.97 0.64 1ogfA1 VAL 64 HG23 0.18 0.05 -0.19 -0.04 0.95 0.96 1ogfA1 GLU 65 H 0.02 0.76 0.30 -0.55 8.60 9.13 1ogfA1 GLU 65 HA 0.03 0.19 0.92 -0.75 4.29 4.67 1ogfA1 GLU 65 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 1ogfA1 GLU 65 HB3 0.02 -0.13 0.01 -0.04 1.99 1.86 1ogfA1 GLU 65 HG2 0.06 0.32 -0.26 -0.04 2.34 2.42 1ogfA1 GLU 65 HG3 0.03 -0.05 -0.27 -0.04 2.34 2.01 1ogfA1 LYS 66 H -0.02 0.22 0.24 -0.55 8.42 8.30 1ogfA1 LYS 66 HA -0.04 0.18 0.68 -0.75 4.32 4.39 1ogfA1 LYS 66 HB2 -0.01 0.10 -0.08 -0.04 1.87 1.83 1ogfA1 LYS 66 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1ogfA1 LYS 66 HG2 -0.06 -0.04 -0.27 -0.04 1.46 1.05 1ogfA1 LYS 66 HG3 -0.04 0.10 0.05 -0.04 1.46 1.53 1ogfA1 LYS 66 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1ogfA1 LYS 66 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.52 1ogfA1 LYS 66 HE2 -0.03 -0.03 -0.12 -0.04 2.99 2.77 1ogfA1 LYS 66 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1ogfA1 VAL 67 H -0.11 0.78 0.38 -0.55 8.24 8.74 1ogfA1 VAL 67 HA -0.20 0.32 1.11 -0.75 4.13 4.61 1ogfA1 VAL 67 HB -0.25 0.01 0.05 -0.04 2.12 1.89 1ogfA1 VAL 67 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 1ogfA1 VAL 67 HG23 -0.90 -0.00 -0.21 -0.04 0.95 -0.21 1ogfA1 ILE 68 H -0.04 0.48 0.38 -0.55 8.25 8.52 1ogfA1 ILE 68 HA -0.10 0.37 1.15 -0.75 4.18 4.84 1ogfA1 ILE 68 HB 0.06 -0.05 0.10 -0.04 1.89 1.96 1ogfA1 ILE 68 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1ogfA1 ILE 68 HG13 -0.04 -0.03 -0.37 -0.04 1.21 0.72 1ogfA1 ILE 68 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 1ogfA1 ILE 68 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 1ogfA1 ALA 69 H -0.14 0.62 0.41 -0.55 8.40 8.74 1ogfA1 ALA 69 HA -0.12 0.14 0.78 -0.75 4.34 4.39 1ogfA1 ALA 69 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 1ogfA1 ALA 70 H -0.32 0.27 0.21 -0.55 8.40 8.01 1ogfA1 ALA 70 HA 0.05 0.34 0.73 -0.75 4.34 4.71 1ogfA1 ALA 70 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.41 1ogfA1 ALA 71 H 0.08 0.78 0.31 -0.55 8.40 9.02 1ogfA1 ALA 71 HA 0.04 0.12 0.36 -0.75 4.34 4.12 1ogfA1 ALA 71 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1ogfA1 GLU 72 H -0.17 0.02 -0.27 -0.55 8.60 7.63 1ogfA1 GLU 72 HA -0.30 0.05 0.34 -0.75 4.29 3.63 1ogfA1 GLU 72 HB2 -0.98 -0.01 0.02 -0.04 2.09 1.07 1ogfA1 GLU 72 HB3 -1.63 0.06 0.04 -0.04 1.99 0.41 1ogfA1 GLU 72 HG2 -0.65 0.07 0.05 -0.04 2.34 1.77 1ogfA1 GLU 72 HG3 -0.36 0.07 0.06 -0.04 2.34 2.07 1ogfA1 ILE 73 H -0.09 0.67 -0.57 -0.55 8.25 7.71 1ogfA1 ILE 73 HA -0.03 0.10 0.33 -0.75 4.18 3.83 1ogfA1 ILE 73 HB -0.02 0.04 0.17 -0.04 1.89 2.04 1ogfA1 ILE 73 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 1ogfA1 ILE 73 HG13 -0.06 0.03 -0.09 -0.04 1.21 1.05 1ogfA1 ILE 73 HG23 0.15 0.01 -0.16 -0.04 0.93 0.89 1ogfA1 ILE 73 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77 1ogfA1 LYS 74 H -0.09 0.50 -0.12 -0.55 8.42 8.16 1ogfA1 LYS 74 HA -0.03 0.11 0.32 -0.75 4.32 3.96 1ogfA1 LYS 74 HB2 -0.13 0.02 0.09 -0.04 1.87 1.81 1ogfA1 LYS 74 HB3 -0.10 0.00 -0.01 -0.04 1.79 1.64 1ogfA1 LYS 74 HG2 -0.17 0.01 -0.03 -0.04 1.46 1.23 1ogfA1 LYS 74 HG3 -0.21 -0.01 0.05 -0.04 1.46 1.24 1ogfA1 LYS 74 HD2 -0.32 -0.02 0.03 -0.04 1.69 1.34 1ogfA1 LYS 74 HD3 -0.25 0.01 -0.01 -0.04 1.68 1.38 1ogfA1 LYS 74 HE2 -0.78 0.04 -0.04 -0.04 2.99 2.17 1ogfA1 LYS 74 HE3 -1.87 -0.04 -0.04 -0.04 2.99 1.00 1ogfA1 ALA 75 H -0.11 0.14 -0.15 -0.55 8.40 7.74 1ogfA1 ALA 75 HA -0.05 0.12 0.51 -0.75 4.34 4.16 1ogfA1 ALA 75 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 1ogfA1 SER 76 H -0.09 0.49 -0.12 -0.55 8.46 8.20 1ogfA1 SER 76 HA -0.00 0.16 0.76 -0.75 4.49 4.66 1ogfA1 SER 76 HB2 0.10 0.14 -0.02 -0.04 3.95 4.13 1ogfA1 SER 76 HB3 0.10 -0.06 0.15 -0.04 3.93 4.08 1ogfA1 ASN 77 H -0.02 0.17 -0.70 -0.55 8.53 7.43 1ogfA1 ASN 77 HA 0.00 -0.04 0.47 -0.75 4.76 4.44 1ogfA1 ASN 77 HB2 -0.00 0.25 -0.36 -0.04 2.88 2.72 1ogfA1 ASN 77 HB3 -0.01 0.12 0.14 -0.04 2.79 3.00 1ogfA1 ASN 77 HD21 0.01 -0.08 0.04 -0.04 7.03 6.96 1ogfA1 ASN 77 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1ogfA1 GLN 78 H 0.00 0.19 0.02 -0.55 8.47 8.14 1ogfA1 GLN 78 HA 0.01 0.12 0.45 -0.75 4.36 4.18 1ogfA1 GLN 78 HB2 -0.00 0.15 0.17 -0.04 2.15 2.42 1ogfA1 GLN 78 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 1ogfA1 GLN 78 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 1ogfA1 GLN 78 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 1ogfA1 GLN 78 HE21 -0.04 -0.09 0.02 -0.04 6.97 6.82 1ogfA1 GLN 78 HE22 -0.02 0.17 0.09 -0.04 7.69 7.89 1ogfA1 GLU 79 H 0.03 0.08 -0.18 -0.55 8.60 7.99 1ogfA1 GLU 79 HA 0.07 0.13 0.47 -0.75 4.29 4.20 1ogfA1 GLU 79 HB2 0.04 0.07 0.09 -0.04 2.09 2.24 1ogfA1 GLU 79 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 1ogfA1 GLU 79 HG2 0.07 -0.02 -0.36 -0.04 2.34 1.99 1ogfA1 GLU 79 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 1ogfA1 ASN 80 H 0.06 0.13 -0.07 -0.55 8.53 8.11 1ogfA1 ASN 80 HA 0.21 -0.01 0.33 -0.75 4.76 4.53 1ogfA1 ASN 80 HB2 0.03 0.16 0.04 -0.04 2.88 3.08 1ogfA1 ASN 80 HB3 0.16 0.03 -0.01 -0.04 2.79 2.93 1ogfA1 ASN 80 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 1ogfA1 ASN 80 HD22 -0.06 0.12 0.01 -0.04 7.74 7.76 1ogfA1 ALA 81 H 0.11 0.30 -0.70 -0.55 8.40 7.56 1ogfA1 ALA 81 HA 0.21 0.06 0.43 -0.75 4.34 4.28 1ogfA1 ALA 81 HB3 0.09 0.06 -0.06 -0.04 1.41 1.45 1ogfA1 LYS 82 H 0.13 0.46 -0.03 -0.55 8.42 8.44 1ogfA1 LYS 82 HA 0.10 0.08 0.50 -0.75 4.32 4.24 1ogfA1 LYS 82 HB2 0.11 0.05 0.16 -0.04 1.87 2.15 1ogfA1 LYS 82 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 1ogfA1 LYS 82 HG2 0.05 -0.04 0.04 -0.04 1.46 1.48 1ogfA1 LYS 82 HG3 0.07 0.36 0.23 -0.04 1.46 2.08 1ogfA1 LYS 82 HD2 0.06 -0.05 0.03 -0.04 1.69 1.69 1ogfA1 LYS 82 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 1ogfA1 LYS 82 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1ogfA1 LYS 82 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1ogfA1 PHE 83 H 0.29 0.39 -0.11 -0.55 8.34 8.36 1ogfA1 PHE 83 HA 0.06 0.04 0.32 -0.75 4.62 4.28 1ogfA1 PHE 83 HB2 0.08 -0.03 0.02 -0.04 3.15 3.19 1ogfA1 PHE 83 HB3 0.14 0.11 0.06 -0.04 3.06 3.33 1ogfA1 PHE 83 HD2 0.09 0.04 -0.12 -0.04 7.28 7.25 1ogfA1 PHE 83 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1ogfA1 PHE 83 HZ -0.05 0.08 -0.07 -0.04 7.32 7.23 1ogfA1 LEU 84 H 0.33 0.35 -0.36 -0.55 8.37 8.14 1ogfA1 LEU 84 HA 0.15 0.01 0.32 -0.75 4.35 4.08 1ogfA1 LEU 84 HB2 0.23 0.12 0.04 -0.04 1.64 1.98 1ogfA1 LEU 84 HB3 0.18 0.01 -0.10 -0.04 1.64 1.68 1ogfA1 LEU 84 HG 0.51 0.14 0.03 -0.04 1.64 2.28 1ogfA1 LEU 84 HD13 0.27 -0.02 -0.10 -0.04 0.93 1.05 1ogfA1 LEU 84 HD23 0.34 -0.02 -0.11 -0.04 0.89 1.06 1ogfA1 GLU 85 H 0.13 0.33 -0.28 -0.55 8.60 8.24 1ogfA1 GLU 85 HA 0.10 0.07 0.28 -0.75 4.29 3.99 1ogfA1 GLU 85 HB2 0.07 0.08 0.16 -0.04 2.09 2.36 1ogfA1 GLU 85 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 1ogfA1 GLU 85 HG2 0.16 0.24 0.11 -0.04 2.34 2.82 1ogfA1 GLU 85 HG3 0.10 -0.09 0.01 -0.04 2.34 2.32 1ogfA1 ASN 86 H -0.02 0.54 -0.25 -0.55 8.53 8.26 1ogfA1 ASN 86 HA -0.04 0.03 0.39 -0.75 4.76 4.39 1ogfA1 ASN 86 HB2 -0.12 0.06 0.12 -0.04 2.88 2.90 1ogfA1 ASN 86 HB3 -0.09 -0.05 -0.05 -0.04 2.79 2.55 1ogfA1 ASN 86 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 1ogfA1 ASN 86 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.59 1ogfA1 LEU 87 H -0.35 0.68 -0.01 -0.55 8.37 8.15 1ogfA1 LEU 87 HA -0.39 -0.01 0.39 -0.75 4.35 3.58 1ogfA1 LEU 87 HB2 -0.98 -0.06 0.05 -0.04 1.64 0.62 1ogfA1 LEU 87 HB3 -0.54 0.02 0.07 -0.04 1.64 1.15 1ogfA1 LEU 87 HG -1.52 0.04 -0.22 -0.04 1.64 -0.10 1ogfA1 LEU 87 HD13 -0.39 -0.01 0.03 -0.04 0.93 0.52 1ogfA1 LEU 87 HD23 -0.25 -0.01 -0.18 -0.04 0.89 0.41 1ogfA1 PHE 88 H 0.06 0.66 -0.27 -0.55 8.34 8.23 1ogfA1 PHE 88 HA -0.06 0.14 0.84 -0.75 4.62 4.79 1ogfA1 PHE 88 HB2 -0.04 0.09 0.04 -0.04 3.15 3.20 1ogfA1 PHE 88 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.90 1ogfA1 PHE 88 HD2 -0.05 0.11 -0.05 -0.04 7.28 7.24 1ogfA1 PHE 88 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1ogfA1 PHE 88 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1ogfA1 SER 89 H -0.06 0.30 -0.34 -0.55 8.46 7.81 1ogfA1 SER 89 HA 0.02 0.18 0.39 -0.75 4.49 4.32 1ogfA1 SER 89 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.87 1ogfA1 SER 89 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1ogfA1 GLU 90 H 0.01 0.09 -0.07 -0.55 8.60 8.08 1ogfA1 GLU 90 HA 0.02 0.11 0.50 -0.75 4.29 4.17 1ogfA1 GLU 90 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1ogfA1 GLU 90 HB3 0.01 -0.01 0.15 -0.04 1.99 2.09 1ogfA1 GLU 90 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1ogfA1 GLU 90 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1ogfA1 GLN 91 H 0.08 0.33 -0.78 -0.55 8.47 7.55 1ogfA1 GLN 91 HA 0.04 0.20 0.88 -0.75 4.36 4.73 1ogfA1 GLN 91 HB2 0.18 0.06 -0.12 -0.04 2.15 2.22 1ogfA1 GLN 91 HB3 0.03 -0.04 -0.28 -0.04 2.02 1.69 1ogfA1 GLN 91 HG2 0.19 -0.10 -0.36 -0.04 2.40 2.08 1ogfA1 GLN 91 HG3 0.07 0.09 -0.25 -0.04 2.39 2.26 1ogfA1 GLN 91 HE21 0.04 -0.09 -0.12 -0.04 6.97 6.75 1ogfA1 GLN 91 HE22 0.05 0.12 -0.17 -0.04 7.69 7.65 1ogfA1 GLU 92 H 0.01 0.31 0.21 -0.55 8.60 8.59 1ogfA1 GLU 92 HA 0.01 0.08 0.58 -0.75 4.29 4.21 1ogfA1 GLU 92 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1ogfA1 GLU 92 HB3 -0.01 0.02 0.27 -0.04 1.99 2.23 1ogfA1 GLU 92 HG2 -0.01 -0.05 -0.32 -0.04 2.34 1.92 1ogfA1 GLU 92 HG3 0.01 0.00 -0.01 -0.04 2.34 2.31 1ogfA1 ILE 93 H 0.01 0.20 0.17 -0.55 8.25 8.08 1ogfA1 ILE 93 HA -0.11 0.30 1.11 -0.75 4.18 4.73 1ogfA1 ILE 93 HB 0.05 -0.05 0.15 -0.04 1.89 2.00 1ogfA1 ILE 93 HG12 -0.04 -0.02 -0.24 -0.04 1.49 1.15 1ogfA1 ILE 93 HG13 0.03 0.23 -0.22 -0.04 1.21 1.21 1ogfA1 ILE 93 HG23 -0.27 -0.03 -0.20 -0.04 0.93 0.39 1ogfA1 ILE 93 HD13 0.09 0.01 -0.15 -0.04 0.88 0.79 1ogfA1 GLU 94 H -0.14 0.62 0.32 -0.55 8.60 8.85 1ogfA1 GLU 94 HA 0.01 0.14 0.95 -0.75 4.29 4.63 1ogfA1 GLU 94 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.03 1ogfA1 GLU 94 HB3 -0.04 0.02 0.10 -0.04 1.99 2.02 1ogfA1 GLU 94 HG2 0.02 -0.04 -0.36 -0.04 2.34 1.92 1ogfA1 GLU 94 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1ogfA1 TYR 95 H 0.17 0.21 0.22 -0.55 8.29 8.33 1ogfA1 TYR 95 HA 0.04 0.34 1.05 -0.75 4.56 5.24 1ogfA1 TYR 95 HB2 0.01 0.00 0.11 -0.04 3.06 3.14 1ogfA1 TYR 95 HB3 -0.00 -0.12 -0.02 -0.04 2.98 2.80 1ogfA1 TYR 95 HD2 -0.00 -0.01 -0.26 -0.04 7.15 6.83 1ogfA1 TYR 95 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 1ogfA1 LEU 96 H 0.14 0.61 0.44 -0.55 8.37 9.01 1ogfA1 LEU 96 HA 0.09 0.20 0.87 -0.75 4.35 4.75 1ogfA1 LEU 96 HB2 0.16 0.02 -0.07 -0.04 1.64 1.72 1ogfA1 LEU 96 HB3 0.09 -0.11 0.10 -0.04 1.64 1.68 1ogfA1 LEU 96 HG 0.07 -0.00 -0.43 -0.04 1.64 1.24 1ogfA1 LEU 96 HD13 0.05 0.01 -0.17 -0.04 0.93 0.78 1ogfA1 LEU 96 HD23 0.05 0.04 0.01 -0.04 0.89 0.94 1ogfA1 SER 97 H 0.07 0.20 0.20 -0.55 8.46 8.38 1ogfA1 SER 97 HA 0.05 0.06 0.59 -0.75 4.49 4.44 1ogfA1 SER 97 HB2 0.05 0.04 0.18 -0.04 3.95 4.18 1ogfA1 SER 97 HB3 0.04 0.16 0.18 -0.04 3.93 4.27 1ogfA1 HIS 98 H 0.14 0.17 0.23 -0.55 8.41 8.40 1ogfA1 HIS 98 HA 0.12 0.10 0.41 -0.75 4.63 4.50 1ogfA1 HIS 98 HB2 0.11 -0.03 0.17 -0.04 3.26 3.47 1ogfA1 HIS 98 HB3 0.14 0.02 0.14 -0.04 3.20 3.45 1ogfA1 HIS 98 HD2 0.16 0.04 -0.06 -0.04 6.97 7.06 1ogfA1 HIS 98 HE1 0.07 0.04 -0.02 -0.04 7.75 7.79 1ogfA1 GLU 99 H 0.10 0.04 -0.21 -0.55 8.60 7.99 1ogfA1 GLU 99 HA -0.06 0.13 0.36 -0.75 4.29 3.96 1ogfA1 GLU 99 HB2 0.03 -0.08 0.06 -0.04 2.09 2.07 1ogfA1 GLU 99 HB3 0.01 0.11 -0.03 -0.04 1.99 2.04 1ogfA1 GLU 99 HG2 0.07 -0.10 0.05 -0.04 2.34 2.33 1ogfA1 GLU 99 HG3 0.04 0.08 0.02 -0.04 2.34 2.43 1ogfA1 GLU 100 H 0.05 0.00 -0.17 -0.55 8.60 7.93 1ogfA1 GLU 100 HA 0.01 0.10 0.35 -0.75 4.29 3.99 1ogfA1 GLU 100 HB2 0.08 0.02 0.05 -0.04 2.09 2.20 1ogfA1 GLU 100 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 1ogfA1 GLU 100 HG2 0.02 0.10 0.05 -0.04 2.34 2.47 1ogfA1 GLU 100 HG3 0.04 -0.14 0.12 -0.04 2.34 2.31 1ogfA1 PHE 101 H 0.19 0.48 -0.34 -0.55 8.34 8.11 1ogfA1 PHE 101 HA -0.01 0.04 0.24 -0.75 4.62 4.14 1ogfA1 PHE 101 HB2 0.06 -0.04 -0.13 -0.04 3.15 2.99 1ogfA1 PHE 101 HB3 0.00 0.18 0.14 -0.04 3.06 3.34 1ogfA1 PHE 101 HD2 0.02 0.02 -0.26 -0.04 7.28 7.01 1ogfA1 PHE 101 HE2 0.04 0.10 -0.16 -0.04 7.38 7.32 1ogfA1 PHE 101 HZ 0.06 0.01 -0.29 -0.04 7.32 7.07 1ogfA1 LYS 102 H 0.01 0.60 -0.05 -0.55 8.42 8.43 1ogfA1 LYS 102 HA -0.11 0.03 0.37 -0.75 4.32 3.85 1ogfA1 LYS 102 HB2 -0.11 0.07 0.14 -0.04 1.87 1.92 1ogfA1 LYS 102 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.68 1ogfA1 LYS 102 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1ogfA1 LYS 102 HG3 -0.58 0.06 0.04 -0.04 1.46 0.94 1ogfA1 LYS 102 HD2 -0.04 0.07 -0.00 -0.04 1.69 1.67 1ogfA1 LYS 102 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.52 1ogfA1 LYS 102 HE2 -0.23 -0.11 -0.09 -0.04 2.99 2.51 1ogfA1 LYS 102 HE3 -0.10 0.04 -0.02 -0.04 2.99 2.87 1ogfA1 LEU 103 H -0.06 0.45 -0.25 -0.55 8.37 7.96 1ogfA1 LEU 103 HA -0.06 0.02 0.37 -0.75 4.35 3.93 1ogfA1 LEU 103 HB2 -0.04 0.15 0.14 -0.04 1.64 1.85 1ogfA1 LEU 103 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.56 1ogfA1 LEU 103 HG -0.03 0.10 0.01 -0.04 1.64 1.69 1ogfA1 LEU 103 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1ogfA1 LEU 103 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1ogfA1 LEU 104 H -0.15 0.40 -0.39 -0.55 8.37 7.69 1ogfA1 LEU 104 HA -0.10 0.05 0.46 -0.75 4.35 4.00 1ogfA1 LEU 104 HB2 -0.20 0.10 0.16 -0.04 1.64 1.66 1ogfA1 LEU 104 HB3 -0.26 -0.03 -0.09 -0.04 1.64 1.22 1ogfA1 LEU 104 HG -0.07 -0.02 -0.03 -0.04 1.64 1.48 1ogfA1 LEU 104 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1ogfA1 LEU 104 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 1ogfA1 THR 105 H -0.28 0.38 -0.15 -0.55 8.28 7.68 1ogfA1 THR 105 HA -0.19 -0.01 0.30 -0.75 4.39 3.73 1ogfA1 THR 105 HB -0.11 -0.03 0.04 -0.04 4.32 4.18 1ogfA1 THR 105 HG23 -0.41 0.02 -0.05 -0.04 1.22 0.74 1ogfA1 LYS 106 H -0.10 0.28 -0.74 -0.55 8.42 7.30 1ogfA1 LYS 106 HA -0.05 0.04 0.36 -0.75 4.32 3.91 1ogfA1 LYS 106 HB2 -0.05 0.14 0.06 -0.04 1.87 1.97 1ogfA1 LYS 106 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 1ogfA1 LYS 106 HG2 -0.04 -0.08 0.01 -0.04 1.46 1.31 1ogfA1 LYS 106 HG3 -0.06 0.07 0.02 -0.04 1.46 1.46 1ogfA1 LYS 106 HD2 -0.04 -0.11 0.03 -0.04 1.69 1.53 1ogfA1 LYS 106 HD3 -0.04 0.15 0.11 -0.04 1.68 1.85 1ogfA1 LYS 106 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 1ogfA1 LYS 106 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 1ogfA1 ASP 107 H -0.07 0.42 -0.26 -0.55 8.40 7.93 1ogfA1 ASP 107 HA -0.04 0.14 0.64 -0.75 4.63 4.61 1ogfA1 ASP 107 HB2 -0.06 0.07 0.04 -0.04 2.71 2.72 1ogfA1 ASP 107 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 1ogfA1 ALA 108 H -0.06 0.24 -0.41 -0.55 8.40 7.62 1ogfA1 ALA 108 HA -0.04 0.05 0.44 -0.75 4.34 4.03 1ogfA1 ALA 108 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 1ogfA1 LYS 109 H -0.01 0.70 0.46 -0.55 8.42 9.01 1ogfA1 LYS 109 HA -0.01 0.12 0.57 -0.75 4.32 4.24 1ogfA1 LYS 109 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1ogfA1 LYS 109 HB3 0.01 -0.03 0.12 -0.04 1.79 1.84 1ogfA1 LYS 109 HG2 -0.00 -0.01 0.18 -0.04 1.46 1.58 1ogfA1 LYS 109 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 1ogfA1 LYS 109 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1ogfA1 LYS 109 HD3 -0.01 0.10 0.00 -0.04 1.68 1.74 1ogfA1 LYS 109 HE2 -0.01 0.00 0.08 -0.04 2.99 3.03 1ogfA1 LYS 109 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 1ogfA1 ALA 110 H -0.00 0.17 -0.01 -0.55 8.40 8.01 1ogfA1 ALA 110 HA -0.00 0.21 0.36 -0.75 4.34 4.16 1ogfA1 ALA 110 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1ogfA1 VAL 111 H 0.01 0.75 0.28 -0.55 8.24 8.73 1ogfA1 VAL 111 HA 0.03 0.09 0.96 -0.75 4.13 4.45 1ogfA1 VAL 111 HB 0.02 0.02 0.05 -0.04 2.12 2.17 1ogfA1 VAL 111 HG13 0.05 -0.03 -0.33 -0.04 0.97 0.63 1ogfA1 VAL 111 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 1ogfA1 ILE 112 H 0.06 0.88 0.28 -0.55 8.25 8.92 1ogfA1 ILE 112 HA 0.05 0.24 0.89 -0.75 4.18 4.60 1ogfA1 ILE 112 HB 0.07 -0.09 0.32 -0.04 1.89 2.16 1ogfA1 ILE 112 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.41 1ogfA1 ILE 112 HG13 0.05 0.11 0.04 -0.04 1.21 1.37 1ogfA1 ILE 112 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.88 1ogfA1 ILE 112 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 1ogfA1 ARG 113 H 0.05 0.42 0.15 -0.55 8.46 8.52 1ogfA1 ARG 113 HA 0.07 0.13 0.71 -0.75 4.34 4.50 1ogfA1 ARG 113 HB2 0.04 0.04 -0.05 -0.04 1.90 1.89 1ogfA1 ARG 113 HB3 0.04 -0.17 0.15 -0.04 1.80 1.78 1ogfA1 ARG 113 HG2 0.06 0.07 -0.20 -0.04 1.67 1.55 1ogfA1 ARG 113 HG3 0.05 0.12 -0.12 -0.04 1.67 1.68 1ogfA1 ARG 113 HD2 0.03 0.02 -0.09 -0.04 3.22 3.13 1ogfA1 ARG 113 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 1ogfA1 THR 114 H 0.10 0.77 0.32 -0.55 8.28 8.93 1ogfA1 THR 114 HA 0.08 0.10 0.67 -0.75 4.39 4.48 1ogfA1 THR 114 HB 0.11 0.10 -0.03 -0.04 4.32 4.46 1ogfA1 THR 114 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 1ogfA1 GLY 115 H 0.08 0.66 -0.01 -0.55 8.43 8.61 1ogfA1 GLY 115 HA2 0.15 0.21 0.63 -0.51 4.01 4.49 1ogfA1 GLY 115 HA3 0.08 0.17 0.01 -0.51 4.01 3.76 1ogfA1 GLU 116 H 0.13 0.11 -0.32 -0.55 8.60 7.98 1ogfA1 GLU 116 HA 0.13 0.02 0.45 -0.75 4.29 4.14 1ogfA1 GLU 116 HB2 0.17 -0.05 0.19 -0.04 2.09 2.35 1ogfA1 GLU 116 HB3 0.08 0.02 0.23 -0.04 1.99 2.27 1ogfA1 GLU 116 HG2 -0.01 0.09 0.11 -0.04 2.34 2.49 1ogfA1 GLU 116 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.23 1ogfA1 PHE 117 H 0.22 0.16 0.21 -0.55 8.34 8.38 1ogfA1 PHE 117 HA -0.04 0.17 0.84 -0.75 4.62 4.83 1ogfA1 PHE 117 HB2 -0.01 -0.03 0.20 -0.04 3.15 3.27 1ogfA1 PHE 117 HB3 -0.02 0.04 0.28 -0.04 3.06 3.33 1ogfA1 PHE 117 HD2 -0.01 0.03 -0.18 -0.04 7.28 7.08 1ogfA1 PHE 117 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 1ogfA1 PHE 117 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 1ogfA1 THR 118 H -0.01 0.14 -0.32 -0.55 8.28 7.55 1ogfA1 THR 118 HA -0.01 0.29 0.93 -0.75 4.39 4.85 1ogfA1 THR 118 HB -0.05 -0.13 0.08 -0.04 4.32 4.18 1ogfA1 THR 118 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.12 1ogfA1 PRO 119 HA -0.29 -0.07 0.40 -0.51 4.44 3.97 1ogfA1 PRO 119 HB2 0.08 0.16 0.13 -0.04 2.28 2.61 1ogfA1 PRO 119 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 1ogfA1 PRO 119 HG2 -0.01 0.08 0.13 -0.04 2.03 2.19 1ogfA1 PRO 119 HG3 -0.09 0.03 0.08 -0.04 2.03 2.01 1ogfA1 PRO 119 HD2 -0.02 0.19 0.26 -0.04 3.68 4.08 1ogfA1 PRO 119 HD3 -0.04 0.21 0.24 -0.04 3.65 4.03 1ogfA1 TYR 120 H -0.62 0.12 0.13 -0.55 8.29 7.37 1ogfA1 TYR 120 HA -0.29 0.00 0.30 -0.75 4.56 3.82 1ogfA1 TYR 120 HB2 -0.18 0.27 -0.26 -0.04 3.06 2.84 1ogfA1 TYR 120 HB3 -0.24 -0.09 0.09 -0.04 2.98 2.70 1ogfA1 TYR 120 HD2 -0.40 0.05 -0.21 -0.04 7.15 6.55 1ogfA1 TYR 120 HE2 -0.31 0.02 -0.01 -0.04 6.85 6.50 1ogfA1 ALA 121 H -0.23 0.33 -0.36 -0.55 8.40 7.60 1ogfA1 ALA 121 HA -0.56 0.13 0.47 -0.75 4.34 3.63 1ogfA1 ALA 121 HB3 -0.47 -0.03 0.11 -0.04 1.41 0.98 1ogfA1 ASN 122 H -0.31 0.65 0.18 -0.55 8.53 8.51 1ogfA1 ASN 122 HA 0.09 0.29 0.99 -0.75 4.76 5.37 1ogfA1 ASN 122 HB2 -0.31 -0.06 -0.03 -0.04 2.88 2.44 1ogfA1 ASN 122 HB3 0.25 0.12 0.11 -0.04 2.79 3.22 1ogfA1 ASN 122 HD21 -0.10 -0.05 -0.15 -0.04 7.03 6.69 1ogfA1 ASN 122 HD22 -0.13 0.01 -0.19 -0.04 7.74 7.39 1ogfA1 CYS 123 H 0.36 0.58 0.42 -0.55 8.50 9.31 1ogfA1 CYS 123 HA 0.26 0.21 0.76 -0.75 4.58 5.06 1ogfA1 CYS 123 HB2 0.11 0.06 0.09 -0.04 2.97 3.19 1ogfA1 CYS 123 HB3 0.33 0.01 -0.19 -0.04 2.97 3.08 1ogfA1 ILE 124 H 0.19 0.59 0.40 -0.55 8.25 8.88 1ogfA1 ILE 124 HA 0.06 0.29 1.16 -0.75 4.18 4.93 1ogfA1 ILE 124 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 1ogfA1 ILE 124 HG12 -0.12 0.09 -0.10 -0.04 1.49 1.31 1ogfA1 ILE 124 HG13 -0.16 -0.11 -0.25 -0.04 1.21 0.65 1ogfA1 ILE 124 HG23 -0.05 0.02 -0.27 -0.04 0.93 0.58 1ogfA1 ILE 124 HD13 -0.41 -0.00 -0.19 -0.04 0.88 0.24 1ogfA1 LEU 125 H 0.00 0.53 0.29 -0.55 8.37 8.64 1ogfA1 LEU 125 HA -0.12 0.20 0.97 -0.75 4.35 4.65 1ogfA1 LEU 125 HB2 0.00 -0.06 0.11 -0.04 1.64 1.65 1ogfA1 LEU 125 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.58 1ogfA1 LEU 125 HG 0.00 -0.05 -0.14 -0.04 1.64 1.40 1ogfA1 LEU 125 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 1ogfA1 LEU 125 HD23 -0.26 0.02 -0.16 -0.04 0.89 0.45 1ogfA1 GLN 126 H -0.06 0.66 0.32 -0.55 8.47 8.85 1ogfA1 GLN 126 HA -0.01 0.27 0.86 -0.75 4.36 4.73 1ogfA1 GLN 126 HB2 -0.04 -0.04 -0.07 -0.04 2.15 1.96 1ogfA1 GLN 126 HB3 -0.03 -0.10 0.19 -0.04 2.02 2.04 1ogfA1 GLN 126 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 1ogfA1 GLN 126 HG3 -0.02 0.25 -0.07 -0.04 2.39 2.51 1ogfA1 GLN 126 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1ogfA1 GLN 126 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1ogfA1 ALA 127 H 0.02 0.68 0.22 -0.55 8.40 8.77 1ogfA1 ALA 127 HA 0.03 0.13 0.46 -0.75 4.34 4.20 1ogfA1 ALA 127 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1ogfA1 GLY 128 H -0.00 0.95 0.28 -0.55 8.43 9.11 1ogfA1 GLY 128 HA2 -0.01 0.11 0.76 -0.51 4.01 4.36 1ogfA1 GLY 128 HA3 -0.07 0.02 0.24 -0.51 4.01 3.68 1ogfA1 VAL 129 H -0.31 0.23 0.16 -0.55 8.24 7.77 1ogfA1 VAL 129 HA -0.33 0.22 0.93 -0.75 4.13 4.20 1ogfA1 VAL 129 HB -0.57 0.18 -0.04 -0.04 2.12 1.66 1ogfA1 VAL 129 HG13 -0.80 -0.03 0.08 -0.04 0.97 0.18 1ogfA1 VAL 129 HG23 -1.12 0.01 -0.07 -0.04 0.95 -0.28 1ogfA1 LEU 130 H -0.25 0.17 0.12 -0.55 8.37 7.86 1ogfA1 LEU 130 HA -0.05 0.18 0.64 -0.75 4.35 4.38 1ogfA1 LEU 130 HB2 0.17 -0.00 0.06 -0.04 1.64 1.82 1ogfA1 LEU 130 HB3 0.08 0.01 0.15 -0.04 1.64 1.84 1ogfA1 LEU 130 HG -0.00 -0.01 -0.04 -0.04 1.64 1.55 1ogfA1 LEU 130 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1ogfA1 LEU 130 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 1ogfA1 PHE 131 H -0.53 0.17 -0.38 -0.55 8.34 7.05 1ogfA1 PHE 131 HA -0.02 0.19 0.35 -0.75 4.62 4.38 1ogfA1 PHE 131 HB2 -0.01 0.02 0.05 -0.04 3.15 3.16 1ogfA1 PHE 131 HB3 -0.02 0.14 -0.16 -0.04 3.06 2.99 1ogfA1 PHE 131 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 1ogfA1 PHE 131 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1ogfA1 PHE 131 HZ 0.00 0.03 0.02 -0.04 7.32 7.34