============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 18 0.840 76.126 88.760 35.899 -99.200 -91.000 HIS 40 0.900 74.105 82.658 28.842 -99.200 -91.000 TYR 50 0.840 78.387 77.350 21.863 -99.200 -91.000 HIS 60 0.900 95.724 86.705 31.294 -99.200 -91.000 PHE 71 1.000 86.933 73.830 43.191 -99.200 -91.000 TYR 72 0.840 90.622 70.800 42.159 -99.200 -91.000 TYR 80 0.840 85.615 82.725 41.555 -99.200 -91.000 PHE 82 1.000 85.064 81.031 34.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfdA1 GLY 14 HA2 -0.06 -0.05 0.13 -0.51 4.01 3.51 1lfdA1 GLY 14 HA3 -0.04 -0.02 0.18 -0.51 4.01 3.63 1lfdA1 ASP 15 H -0.13 0.14 0.11 -0.55 8.40 7.97 1lfdA1 ASP 15 HA -0.03 0.08 0.45 -0.75 4.63 4.38 1lfdA1 ASP 15 HB2 -0.52 -0.09 0.09 -0.04 2.71 2.15 1lfdA1 ASP 15 HB3 -0.00 0.04 0.07 -0.04 2.70 2.76 1lfdA1 CYS 16 H 0.09 0.32 0.28 -0.55 8.50 8.63 1lfdA1 CYS 16 HA 0.14 0.16 0.54 -0.75 4.58 4.66 1lfdA1 CYS 16 HB2 0.03 -0.07 -0.13 -0.04 2.97 2.75 1lfdA1 CYS 16 HB3 -0.03 -0.05 0.06 -0.04 2.97 2.90 1lfdA1 CYS 17 H 0.11 0.46 0.29 -0.55 8.50 8.81 1lfdA1 CYS 17 HA 0.12 0.15 0.74 -0.75 4.58 4.83 1lfdA1 CYS 17 HB2 0.29 0.06 0.07 -0.04 2.97 3.34 1lfdA1 CYS 17 HB3 0.12 0.06 -0.08 -0.04 2.97 3.03 1lfdA1 ILE 18 H 0.13 0.18 0.15 -0.55 8.25 8.16 1lfdA1 ILE 18 HA 0.05 0.21 0.82 -0.75 4.18 4.50 1lfdA1 ILE 18 HB 0.06 -0.02 0.18 -0.04 1.89 2.07 1lfdA1 ILE 18 HG12 0.03 0.03 -0.07 -0.04 1.49 1.44 1lfdA1 ILE 18 HG13 0.05 -0.08 -0.06 -0.04 1.21 1.08 1lfdA1 ILE 18 HG23 0.04 0.01 -0.15 -0.04 0.93 0.78 1lfdA1 ILE 18 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 1lfdA1 ILE 19 H 0.02 0.57 0.35 -0.55 8.25 8.64 1lfdA1 ILE 19 HA 0.19 0.24 1.08 -0.75 4.18 4.94 1lfdA1 ILE 19 HB 0.08 0.11 -0.04 -0.04 1.89 1.99 1lfdA1 ILE 19 HG12 -0.14 0.02 -0.11 -0.04 1.49 1.22 1lfdA1 ILE 19 HG13 -0.09 -0.06 -0.24 -0.04 1.21 0.78 1lfdA1 ILE 19 HG23 -0.15 -0.00 -0.24 -0.04 0.93 0.50 1lfdA1 ILE 19 HD13 -0.65 -0.01 -0.22 -0.04 0.88 -0.04 1lfdA1 ARG 20 H 0.14 0.80 0.35 -0.55 8.46 9.18 1lfdA1 ARG 20 HA 0.04 0.09 0.76 -0.75 4.34 4.47 1lfdA1 ARG 20 HB2 -0.14 0.01 0.19 -0.04 1.90 1.92 1lfdA1 ARG 20 HB3 -0.43 -0.01 -0.06 -0.04 1.80 1.26 1lfdA1 ARG 20 HG2 -0.43 -0.02 -0.13 -0.04 1.67 1.04 1lfdA1 ARG 20 HG3 -0.15 0.01 -0.13 -0.04 1.67 1.36 1lfdA1 ARG 20 HD2 -0.33 -0.01 -0.07 -0.04 3.22 2.76 1lfdA1 ARG 20 HD3 -1.28 -0.00 -0.08 -0.04 3.22 1.81 1lfdA1 VAL 21 H 0.17 0.57 0.22 -0.55 8.24 8.65 1lfdA1 VAL 21 HA 0.19 0.25 1.02 -0.75 4.13 4.85 1lfdA1 VAL 21 HB 0.22 0.09 0.12 -0.04 2.12 2.50 1lfdA1 VAL 21 HG13 0.13 -0.02 -0.25 -0.04 0.97 0.79 1lfdA1 VAL 21 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1lfdA1 SER 22 H 0.13 0.66 0.39 -0.55 8.46 9.11 1lfdA1 SER 22 HA 0.17 0.10 0.93 -0.75 4.49 4.94 1lfdA1 SER 22 HB2 0.09 0.12 0.17 -0.04 3.95 4.29 1lfdA1 SER 22 HB3 0.16 0.01 0.13 -0.04 3.93 4.20 1lfdA1 LEU 23 H -0.06 0.21 0.15 -0.55 8.37 8.12 1lfdA1 LEU 23 HA -0.12 0.27 0.91 -0.75 4.35 4.66 1lfdA1 LEU 23 HB2 -0.48 0.04 0.03 -0.04 1.64 1.18 1lfdA1 LEU 23 HB3 -0.09 -0.08 0.05 -0.04 1.64 1.47 1lfdA1 LEU 23 HG -0.03 -0.09 0.04 -0.04 1.64 1.52 1lfdA1 LEU 23 HD13 -0.14 0.08 0.02 -0.04 0.93 0.85 1lfdA1 LEU 23 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 1lfdA1 ASP 24 H 0.00 0.31 0.23 -0.55 8.40 8.39 1lfdA1 ASP 24 HA 0.01 0.15 0.52 -0.75 4.63 4.56 1lfdA1 ASP 24 HB2 0.01 0.01 0.20 -0.04 2.71 2.88 1lfdA1 ASP 24 HB3 0.01 0.01 0.08 -0.04 2.70 2.77 1lfdA1 VAL 25 H -0.01 -0.03 -0.77 -0.55 8.24 6.89 1lfdA1 VAL 25 HA 0.01 0.21 0.76 -0.75 4.13 4.36 1lfdA1 VAL 25 HB 0.01 -0.10 0.09 -0.04 2.12 2.08 1lfdA1 VAL 25 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1lfdA1 VAL 25 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1lfdA1 ASP 26 H 0.01 0.18 -0.01 -0.55 8.40 8.04 1lfdA1 ASP 26 HA 0.01 0.17 0.78 -0.75 4.63 4.84 1lfdA1 ASP 26 HB2 0.01 0.09 -0.08 -0.04 2.71 2.69 1lfdA1 ASP 26 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 1lfdA1 ASN 27 H 0.02 0.19 -0.00 -0.55 8.53 8.20 1lfdA1 ASN 27 HA 0.01 0.27 0.93 -0.75 4.76 5.22 1lfdA1 ASN 27 HB2 0.02 0.06 0.19 -0.04 2.88 3.11 1lfdA1 ASN 27 HB3 0.02 0.01 -0.05 -0.04 2.79 2.73 1lfdA1 ASN 27 HD21 0.08 0.04 -0.02 -0.04 7.03 7.09 1lfdA1 ASN 27 HD22 0.04 0.05 -0.00 -0.04 7.74 7.80 1lfdA1 GLY 28 H 0.01 0.11 -0.04 -0.55 8.43 7.97 1lfdA1 GLY 28 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 1lfdA1 GLY 28 HA3 0.00 0.19 0.64 -0.51 4.01 4.34 1lfdA1 ASN 29 H 0.02 0.02 -0.36 -0.55 8.53 7.67 1lfdA1 ASN 29 HA -0.03 0.14 0.78 -0.75 4.76 4.90 1lfdA1 ASN 29 HB2 0.03 0.07 -0.01 -0.04 2.88 2.92 1lfdA1 ASN 29 HB3 0.08 -0.05 0.01 -0.04 2.79 2.79 1lfdA1 ASN 29 HD21 -0.07 0.35 -0.02 -0.04 7.03 7.25 1lfdA1 ASN 29 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 1lfdA1 MET 30 H -0.09 0.14 0.21 -0.55 8.47 8.18 1lfdA1 MET 30 HA 0.04 0.14 0.64 -0.75 4.52 4.58 1lfdA1 MET 30 HB2 -0.20 -0.02 0.15 -0.04 2.15 2.04 1lfdA1 MET 30 HB3 0.08 0.00 0.02 -0.04 2.03 2.09 1lfdA1 MET 30 HG2 -0.04 0.04 0.03 -0.04 2.63 2.62 1lfdA1 MET 30 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1lfdA1 MET 30 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 1lfdA1 TYR 31 H -0.22 0.21 0.18 -0.55 8.29 7.91 1lfdA1 TYR 31 HA 0.15 0.20 0.40 -0.75 4.56 4.56 1lfdA1 TYR 31 HB2 0.09 -0.06 -0.17 -0.04 3.06 2.88 1lfdA1 TYR 31 HB3 0.07 0.16 -0.22 -0.04 2.98 2.95 1lfdA1 TYR 31 HD2 0.04 0.01 -0.39 -0.04 7.15 6.77 1lfdA1 TYR 31 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1lfdA1 LYS 32 H 0.30 0.64 0.26 -0.55 8.42 9.07 1lfdA1 LYS 32 HA 0.05 0.08 0.76 -0.75 4.32 4.46 1lfdA1 LYS 32 HB2 -0.35 0.02 0.06 -0.04 1.87 1.56 1lfdA1 LYS 32 HB3 -0.16 0.06 0.03 -0.04 1.79 1.68 1lfdA1 LYS 32 HG2 -0.11 0.03 0.05 -0.04 1.46 1.39 1lfdA1 LYS 32 HG3 -0.11 -0.10 -0.37 -0.04 1.46 0.83 1lfdA1 LYS 32 HD2 -0.80 -0.02 -0.22 -0.04 1.69 0.61 1lfdA1 LYS 32 HD3 -0.24 0.05 -0.02 -0.04 1.68 1.43 1lfdA1 LYS 32 HE2 -0.09 -0.05 -0.00 -0.04 2.99 2.81 1lfdA1 LYS 32 HE3 -0.05 -0.09 -0.05 -0.04 2.99 2.76 1lfdA1 SER 33 H 0.14 0.12 0.14 -0.55 8.46 8.30 1lfdA1 SER 33 HA 0.09 0.29 0.95 -0.75 4.49 5.06 1lfdA1 SER 33 HB2 0.08 -0.04 0.09 -0.04 3.95 4.04 1lfdA1 SER 33 HB3 0.06 0.04 -0.02 -0.04 3.93 3.98 1lfdA1 ILE 34 H 0.02 0.59 0.40 -0.55 8.25 8.71 1lfdA1 ILE 34 HA -0.01 0.16 0.80 -0.75 4.18 4.38 1lfdA1 ILE 34 HB -0.03 -0.05 0.08 -0.04 1.89 1.85 1lfdA1 ILE 34 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 1lfdA1 ILE 34 HG13 -0.07 -0.05 -0.28 -0.04 1.21 0.76 1lfdA1 ILE 34 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 1lfdA1 ILE 34 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 1lfdA1 LEU 35 H -0.02 0.16 0.16 -0.55 8.37 8.13 1lfdA1 LEU 35 HA -0.00 0.28 0.99 -0.75 4.35 4.86 1lfdA1 LEU 35 HB2 -0.00 -0.00 0.01 -0.04 1.64 1.61 1lfdA1 LEU 35 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1lfdA1 LEU 35 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 1lfdA1 LEU 35 HD13 0.02 0.03 -0.21 -0.04 0.93 0.73 1lfdA1 LEU 35 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.76 1lfdA1 VAL 36 H -0.00 0.68 0.29 -0.55 8.24 8.65 1lfdA1 VAL 36 HA -0.04 0.12 0.97 -0.75 4.13 4.43 1lfdA1 VAL 36 HB -0.06 0.04 0.15 -0.04 2.12 2.21 1lfdA1 VAL 36 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1lfdA1 VAL 36 HG23 -0.20 0.01 -0.20 -0.04 0.95 0.52 1lfdA1 THR 37 H -0.03 0.13 0.10 -0.55 8.28 7.94 1lfdA1 THR 37 HA -0.07 0.29 0.86 -0.75 4.39 4.72 1lfdA1 THR 37 HB -0.10 0.14 0.12 -0.04 4.32 4.45 1lfdA1 THR 37 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 1lfdA1 SER 38 H -0.40 0.59 0.22 -0.55 8.46 8.32 1lfdA1 SER 38 HA -0.59 0.03 0.39 -0.75 4.49 3.57 1lfdA1 SER 38 HB2 -0.38 0.00 0.12 -0.04 3.95 3.66 1lfdA1 SER 38 HB3 -1.41 0.03 0.07 -0.04 3.93 2.58 1lfdA1 GLN 39 H -0.10 -0.01 -0.62 -0.55 8.47 7.20 1lfdA1 GLN 39 HA 0.00 0.22 0.76 -0.75 4.36 4.58 1lfdA1 GLN 39 HB2 -0.04 -0.02 -0.05 -0.04 2.15 2.00 1lfdA1 GLN 39 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1lfdA1 GLN 39 HG2 -0.03 0.06 -0.07 -0.04 2.40 2.32 1lfdA1 GLN 39 HG3 -0.07 -0.07 -0.12 -0.04 2.39 2.10 1lfdA1 GLN 39 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1lfdA1 GLN 39 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1lfdA1 ASP 40 H -0.02 0.41 -0.15 -0.55 8.40 8.09 1lfdA1 ASP 40 HA -0.01 0.06 0.60 -0.75 4.63 4.52 1lfdA1 ASP 40 HB2 -0.01 0.21 0.22 -0.04 2.71 3.09 1lfdA1 ASP 40 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.62 1lfdA1 LYS 41 H 0.01 0.14 0.27 -0.55 8.42 8.28 1lfdA1 LYS 41 HA 0.03 0.21 0.79 -0.75 4.32 4.60 1lfdA1 LYS 41 HB2 0.01 -0.12 0.08 -0.04 1.87 1.81 1lfdA1 LYS 41 HB3 0.02 0.11 0.01 -0.04 1.79 1.89 1lfdA1 LYS 41 HG2 0.03 0.02 -0.12 -0.04 1.46 1.36 1lfdA1 LYS 41 HG3 0.02 0.08 -0.00 -0.04 1.46 1.52 1lfdA1 LYS 41 HD2 0.02 0.08 0.02 -0.04 1.69 1.77 1lfdA1 LYS 41 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1lfdA1 LYS 41 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1lfdA1 LYS 41 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1lfdA1 ALA 42 H 0.02 0.55 0.06 -0.55 8.40 8.48 1lfdA1 ALA 42 HA 0.00 -0.07 0.29 -0.75 4.34 3.81 1lfdA1 ALA 42 HB3 0.03 0.12 -0.03 -0.04 1.41 1.48 1lfdA1 PRO 43 HA 0.01 0.09 0.43 -0.51 4.44 4.46 1lfdA1 PRO 43 HB2 0.01 -0.02 0.03 -0.04 2.28 2.25 1lfdA1 PRO 43 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1lfdA1 PRO 43 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1lfdA1 PRO 43 HG3 0.02 0.13 0.13 -0.04 2.03 2.26 1lfdA1 PRO 43 HD2 0.01 -0.05 -0.10 -0.04 3.68 3.51 1lfdA1 PRO 43 HD3 0.02 0.38 0.25 -0.04 3.65 4.26 1lfdA1 THR 44 H -0.00 0.25 -0.24 -0.55 8.28 7.74 1lfdA1 THR 44 HA -0.01 0.07 0.46 -0.75 4.39 4.15 1lfdA1 THR 44 HB -0.01 0.09 0.21 -0.04 4.32 4.56 1lfdA1 THR 44 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1lfdA1 VAL 45 H -0.02 0.44 -0.07 -0.55 8.24 8.04 1lfdA1 VAL 45 HA -0.05 0.06 0.41 -0.75 4.13 3.80 1lfdA1 VAL 45 HB -0.06 0.10 -0.00 -0.04 2.12 2.11 1lfdA1 VAL 45 HG13 -0.16 0.00 -0.15 -0.04 0.97 0.62 1lfdA1 VAL 45 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 1lfdA1 ILE 46 H -0.02 0.62 -0.18 -0.55 8.25 8.12 1lfdA1 ILE 46 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1lfdA1 ILE 46 HB 0.01 0.08 0.11 -0.04 1.89 2.05 1lfdA1 ILE 46 HG12 0.04 -0.06 -0.16 -0.04 1.49 1.27 1lfdA1 ILE 46 HG13 0.01 0.08 -0.01 -0.04 1.21 1.25 1lfdA1 ILE 46 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 1lfdA1 ILE 46 HD13 0.06 0.02 -0.15 -0.04 0.88 0.77 1lfdA1 ARG 47 H -0.02 0.50 -0.15 -0.55 8.46 8.23 1lfdA1 ARG 47 HA -0.05 0.04 0.45 -0.75 4.34 4.03 1lfdA1 ARG 47 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.98 1lfdA1 ARG 47 HB3 -0.02 0.12 0.20 -0.04 1.80 2.06 1lfdA1 ARG 47 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 1lfdA1 ARG 47 HG3 -0.02 -0.00 -0.15 -0.04 1.67 1.45 1lfdA1 ARG 47 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1lfdA1 ARG 47 HD3 -0.03 -0.11 0.15 -0.04 3.22 3.18 1lfdA1 LYS 48 H -0.03 0.41 -0.27 -0.55 8.42 7.97 1lfdA1 LYS 48 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1lfdA1 LYS 48 HB2 -0.03 0.13 0.15 -0.04 1.87 2.08 1lfdA1 LYS 48 HB3 -0.04 0.11 0.12 -0.04 1.79 1.94 1lfdA1 LYS 48 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1lfdA1 LYS 48 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 1lfdA1 LYS 48 HD2 -0.04 0.04 0.04 -0.04 1.69 1.69 1lfdA1 LYS 48 HD3 -0.03 -0.09 0.08 -0.04 1.68 1.60 1lfdA1 LYS 48 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1lfdA1 LYS 48 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 1lfdA1 ALA 49 H -0.03 0.55 -0.21 -0.55 8.40 8.17 1lfdA1 ALA 49 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1lfdA1 ALA 49 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1lfdA1 MET 50 H -0.07 0.64 -0.17 -0.55 8.47 8.32 1lfdA1 MET 50 HA -0.12 0.02 0.27 -0.75 4.52 3.94 1lfdA1 MET 50 HB2 -0.12 0.06 0.10 -0.04 2.15 2.16 1lfdA1 MET 50 HB3 -0.17 0.08 -0.12 -0.04 2.03 1.78 1lfdA1 MET 50 HG2 -0.74 -0.08 -0.10 -0.04 2.63 1.67 1lfdA1 MET 50 HG3 -0.29 0.15 -0.00 -0.04 2.56 2.38 1lfdA1 MET 50 HE3 -0.15 0.05 -0.43 -0.04 2.10 1.53 1lfdA1 ASP 51 H -0.04 0.64 -0.21 -0.55 8.40 8.24 1lfdA1 ASP 51 HA -0.02 -0.10 0.29 -0.75 4.63 4.04 1lfdA1 ASP 51 HB2 -0.03 0.11 0.12 -0.04 2.71 2.88 1lfdA1 ASP 51 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.57 1lfdA1 LYS 52 H -0.03 0.46 -0.27 -0.55 8.42 8.02 1lfdA1 LYS 52 HA -0.07 -0.01 0.38 -0.75 4.32 3.87 1lfdA1 LYS 52 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 1lfdA1 LYS 52 HB3 -0.08 0.13 0.13 -0.04 1.79 1.93 1lfdA1 LYS 52 HG2 -0.12 0.00 -0.14 -0.04 1.46 1.15 1lfdA1 LYS 52 HG3 -0.36 -0.01 -0.21 -0.04 1.46 0.84 1lfdA1 LYS 52 HD2 -0.11 -0.06 0.02 -0.04 1.69 1.50 1lfdA1 LYS 52 HD3 -0.10 -0.01 0.13 -0.04 1.68 1.65 1lfdA1 LYS 52 HE2 -0.05 -0.02 0.04 -0.04 2.99 2.92 1lfdA1 LYS 52 HE3 -0.05 0.12 0.02 -0.04 2.99 3.04 1lfdA1 HIS 53 H 0.05 0.42 -0.45 -0.55 8.41 7.88 1lfdA1 HIS 53 HA -0.01 0.10 0.65 -0.75 4.63 4.62 1lfdA1 HIS 53 HB2 -0.04 0.10 0.01 -0.04 3.26 3.29 1lfdA1 HIS 53 HB3 -0.01 -0.09 0.07 -0.04 3.20 3.13 1lfdA1 HIS 53 HD2 -0.01 0.17 -0.11 -0.04 6.97 6.97 1lfdA1 HIS 53 HE1 0.05 -0.06 -0.11 -0.04 7.75 7.58 1lfdA1 ASN 54 H 0.00 0.48 -0.55 -0.55 8.53 7.92 1lfdA1 ASN 54 HA -0.00 0.00 0.37 -0.75 4.76 4.38 1lfdA1 ASN 54 HB2 0.02 0.15 0.02 -0.04 2.88 3.03 1lfdA1 ASN 54 HB3 0.01 -0.11 0.19 -0.04 2.79 2.83 1lfdA1 ASN 54 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 1lfdA1 ASN 54 HD22 0.01 0.01 -0.25 -0.04 7.74 7.48 1lfdA1 LEU 55 H -0.02 0.52 -0.22 -0.55 8.37 8.10 1lfdA1 LEU 55 HA -0.00 0.11 0.74 -0.75 4.35 4.45 1lfdA1 LEU 55 HB2 -0.15 -0.05 0.01 -0.04 1.64 1.40 1lfdA1 LEU 55 HB3 -0.11 -0.10 0.06 -0.04 1.64 1.45 1lfdA1 LEU 55 HG 0.00 0.16 -0.47 -0.04 1.64 1.30 1lfdA1 LEU 55 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.56 1lfdA1 LEU 55 HD23 0.05 0.03 -0.06 -0.04 0.89 0.86 1lfdA1 ASP 56 H -0.01 0.17 -0.26 -0.55 8.40 7.76 1lfdA1 ASP 56 HA -0.02 0.13 0.38 -0.75 4.63 4.36 1lfdA1 ASP 56 HB2 -0.00 -0.01 0.00 -0.04 2.71 2.65 1lfdA1 ASP 56 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1lfdA1 GLU 57 H 0.01 0.02 -0.16 -0.55 8.60 7.92 1lfdA1 GLU 57 HA 0.01 0.09 0.46 -0.75 4.29 4.09 1lfdA1 GLU 57 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1lfdA1 GLU 57 HB3 0.02 -0.05 0.04 -0.04 1.99 1.97 1lfdA1 GLU 57 HG2 0.03 0.01 -0.29 -0.04 2.34 2.05 1lfdA1 GLU 57 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1lfdA1 ASP 58 H 0.03 -0.04 -0.29 -0.55 8.40 7.56 1lfdA1 ASP 58 HA 0.08 0.00 0.30 -0.75 4.63 4.26 1lfdA1 ASP 58 HB2 0.05 0.15 -0.08 -0.04 2.71 2.79 1lfdA1 ASP 58 HB3 0.31 -0.03 -0.01 -0.04 2.70 2.93 1lfdA1 GLU 59 H 0.12 0.08 0.14 -0.55 8.60 8.40 1lfdA1 GLU 59 HA 0.05 0.34 0.89 -0.75 4.29 4.81 1lfdA1 GLU 59 HB2 0.06 -0.09 0.16 -0.04 2.09 2.18 1lfdA1 GLU 59 HB3 0.05 -0.07 0.09 -0.04 1.99 2.02 1lfdA1 GLU 59 HG2 0.03 0.13 -0.02 -0.04 2.34 2.44 1lfdA1 GLU 59 HG3 0.04 0.02 -0.03 -0.04 2.34 2.32 1lfdA1 PRO 60 HA 0.11 0.09 0.30 -0.51 4.44 4.42 1lfdA1 PRO 60 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 1lfdA1 PRO 60 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1lfdA1 PRO 60 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1lfdA1 PRO 60 HG3 -0.01 0.08 -0.01 -0.04 2.03 2.05 1lfdA1 PRO 60 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1lfdA1 PRO 60 HD3 0.02 0.34 0.26 -0.04 3.65 4.22 1lfdA1 GLU 61 H 0.07 0.03 -0.54 -0.55 8.60 7.61 1lfdA1 GLU 61 HA 0.05 0.11 0.44 -0.75 4.29 4.13 1lfdA1 GLU 61 HB2 0.04 -0.01 0.01 -0.04 2.09 2.08 1lfdA1 GLU 61 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1lfdA1 GLU 61 HG2 0.04 -0.06 0.03 -0.04 2.34 2.30 1lfdA1 GLU 61 HG3 0.02 0.03 0.02 -0.04 2.34 2.38 1lfdA1 ASP 62 H 0.09 0.27 -0.10 -0.55 8.40 8.11 1lfdA1 ASP 62 HA -0.03 0.10 0.57 -0.75 4.63 4.51 1lfdA1 ASP 62 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.72 1lfdA1 ASP 62 HB3 -0.04 0.07 0.07 -0.04 2.70 2.75 1lfdA1 TYR 63 H 0.17 0.27 -0.68 -0.55 8.29 7.50 1lfdA1 TYR 63 HA 0.01 0.16 1.05 -0.75 4.56 5.03 1lfdA1 TYR 63 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 1lfdA1 TYR 63 HB3 0.01 0.02 -0.09 -0.04 2.98 2.88 1lfdA1 TYR 63 HD2 0.00 0.08 -0.24 -0.04 7.15 6.95 1lfdA1 TYR 63 HE2 -0.00 -0.04 -0.17 -0.04 6.85 6.59 1lfdA1 GLU 64 H 0.12 0.92 0.41 -0.55 8.60 9.50 1lfdA1 GLU 64 HA 0.07 0.14 0.86 -0.75 4.29 4.60 1lfdA1 GLU 64 HB2 0.01 -0.05 -0.22 -0.04 2.09 1.79 1lfdA1 GLU 64 HB3 0.03 0.01 -0.13 -0.04 1.99 1.87 1lfdA1 GLU 64 HG2 0.04 -0.01 -0.20 -0.04 2.34 2.13 1lfdA1 GLU 64 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 1lfdA1 LEU 65 H 0.07 0.24 0.15 -0.55 8.37 8.28 1lfdA1 LEU 65 HA 0.11 0.28 1.06 -0.75 4.35 5.05 1lfdA1 LEU 65 HB2 0.06 -0.01 -0.09 -0.04 1.64 1.57 1lfdA1 LEU 65 HB3 0.08 -0.01 0.14 -0.04 1.64 1.81 1lfdA1 LEU 65 HG 0.24 0.01 -0.23 -0.04 1.64 1.62 1lfdA1 LEU 65 HD13 0.05 0.03 -0.13 -0.04 0.93 0.84 1lfdA1 LEU 65 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 1lfdA1 LEU 66 H 0.12 0.60 0.29 -0.55 8.37 8.83 1lfdA1 LEU 66 HA 0.04 0.27 1.07 -0.75 4.35 4.98 1lfdA1 LEU 66 HB2 0.02 -0.01 0.01 -0.04 1.64 1.61 1lfdA1 LEU 66 HB3 -0.02 0.00 -0.19 -0.04 1.64 1.40 1lfdA1 LEU 66 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1lfdA1 LEU 66 HD13 0.02 0.02 -0.25 -0.04 0.93 0.68 1lfdA1 LEU 66 HD23 0.04 -0.03 -0.31 -0.04 0.89 0.55 1lfdA1 GLN 67 H -0.12 0.69 0.31 -0.55 8.47 8.80 1lfdA1 GLN 67 HA -0.83 0.24 0.95 -0.75 4.36 3.96 1lfdA1 GLN 67 HB2 -0.57 -0.02 0.04 -0.04 2.15 1.56 1lfdA1 GLN 67 HB3 -0.31 -0.14 0.21 -0.04 2.02 1.73 1lfdA1 GLN 67 HG2 -0.44 0.01 -0.27 -0.04 2.40 1.66 1lfdA1 GLN 67 HG3 -1.21 0.14 -0.00 -0.04 2.39 1.27 1lfdA1 GLN 67 HE21 -0.11 0.29 -0.07 -0.04 6.97 7.03 1lfdA1 GLN 67 HE22 -0.18 0.42 -0.12 -0.04 7.69 7.77 1lfdA1 ILE 68 H -0.31 0.77 0.26 -0.55 8.25 8.42 1lfdA1 ILE 68 HA -0.12 0.08 0.74 -0.75 4.18 4.12 1lfdA1 ILE 68 HB -0.09 -0.03 0.12 -0.04 1.89 1.85 1lfdA1 ILE 68 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.21 1lfdA1 ILE 68 HG13 -0.09 0.05 -0.21 -0.04 1.21 0.92 1lfdA1 ILE 68 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1lfdA1 ILE 68 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 1lfdA1 ILE 69 H -0.20 0.37 0.35 -0.55 8.25 8.22 1lfdA1 ILE 69 HA -0.13 0.04 0.60 -0.75 4.18 3.93 1lfdA1 ILE 69 HB -0.22 -0.02 0.04 -0.04 1.89 1.65 1lfdA1 ILE 69 HG12 -0.43 0.05 -0.01 -0.04 1.49 1.06 1lfdA1 ILE 69 HG13 -0.78 -0.03 -0.07 -0.04 1.21 0.29 1lfdA1 ILE 69 HG23 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1lfdA1 ILE 69 HD13 -0.21 0.00 -0.05 -0.04 0.88 0.59 1lfdA1 SER 70 H -0.04 0.62 0.25 -0.55 8.46 8.75 1lfdA1 SER 70 HA -0.01 0.17 0.41 -0.75 4.49 4.30 1lfdA1 SER 70 HB2 0.01 -0.06 0.20 -0.04 3.95 4.07 1lfdA1 SER 70 HB3 0.02 0.24 -0.09 -0.04 3.93 4.05 1lfdA1 GLU 71 H 0.01 0.19 0.14 -0.55 8.60 8.39 1lfdA1 GLU 71 HA 0.00 0.16 0.43 -0.75 4.29 4.13 1lfdA1 GLU 71 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1lfdA1 GLU 71 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1lfdA1 GLU 71 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1lfdA1 GLU 71 HG3 0.01 0.04 -0.20 -0.04 2.34 2.14 1lfdA1 ASP 72 H 0.03 -0.09 -0.35 -0.55 8.40 7.44 1lfdA1 ASP 72 HA 0.02 0.26 0.87 -0.75 4.63 5.02 1lfdA1 ASP 72 HB2 0.02 -0.02 -0.05 -0.04 2.71 2.62 1lfdA1 ASP 72 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1lfdA1 HIS 73 H 0.09 0.02 -0.18 -0.55 8.41 7.79 1lfdA1 HIS 73 HA -0.02 0.22 0.95 -0.75 4.63 5.03 1lfdA1 HIS 73 HB2 -0.02 0.01 -0.16 -0.04 3.26 3.06 1lfdA1 HIS 73 HB3 -0.03 -0.09 0.04 -0.04 3.20 3.07 1lfdA1 HIS 73 HD2 -0.02 0.00 -0.06 -0.04 6.97 6.85 1lfdA1 HIS 73 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.66 1lfdA1 LYS 74 H 0.24 0.28 0.13 -0.55 8.42 8.51 1lfdA1 LYS 74 HA -0.14 0.24 1.06 -0.75 4.32 4.72 1lfdA1 LYS 74 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 1lfdA1 LYS 74 HB3 -0.03 0.00 -0.14 -0.04 1.79 1.58 1lfdA1 LYS 74 HG2 -0.04 0.06 -0.13 -0.04 1.46 1.31 1lfdA1 LYS 74 HG3 0.01 -0.06 -0.48 -0.04 1.46 0.89 1lfdA1 LYS 74 HD2 -0.00 0.03 -0.15 -0.04 1.69 1.53 1lfdA1 LYS 74 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.49 1lfdA1 LYS 74 HE2 0.00 0.01 -0.15 -0.04 2.99 2.81 1lfdA1 LYS 74 HE3 -0.01 -0.04 -0.19 -0.04 2.99 2.71 1lfdA1 LEU 75 H -0.20 0.66 0.32 -0.55 8.37 8.60 1lfdA1 LEU 75 HA -0.05 0.12 0.82 -0.75 4.35 4.49 1lfdA1 LEU 75 HB2 -0.20 -0.01 0.06 -0.04 1.64 1.45 1lfdA1 LEU 75 HB3 -0.17 -0.05 0.21 -0.04 1.64 1.59 1lfdA1 LEU 75 HG -0.02 0.03 -0.48 -0.04 1.64 1.13 1lfdA1 LEU 75 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1lfdA1 LEU 75 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 1lfdA1 LYS 76 H 0.01 0.18 0.18 -0.55 8.42 8.24 1lfdA1 LYS 76 HA 0.02 0.09 0.56 -0.75 4.32 4.24 1lfdA1 LYS 76 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1lfdA1 LYS 76 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1lfdA1 LYS 76 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 1lfdA1 LYS 76 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1lfdA1 LYS 76 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1lfdA1 LYS 76 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1lfdA1 LYS 76 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lfdA1 LYS 76 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1lfdA1 ILE 77 H 0.06 0.63 0.36 -0.55 8.25 8.75 1lfdA1 ILE 77 HA 0.05 0.11 0.65 -0.75 4.18 4.23 1lfdA1 ILE 77 HB 0.08 -0.00 0.18 -0.04 1.89 2.11 1lfdA1 ILE 77 HG12 0.14 0.14 -0.00 -0.04 1.49 1.72 1lfdA1 ILE 77 HG13 0.25 -0.08 -0.13 -0.04 1.21 1.21 1lfdA1 ILE 77 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1lfdA1 ILE 77 HD13 0.12 -0.01 -0.20 -0.04 0.88 0.75 1lfdA1 PRO 78 HA 0.03 0.05 0.44 -0.51 4.44 4.44 1lfdA1 PRO 78 HB2 0.03 -0.15 0.09 -0.04 2.28 2.21 1lfdA1 PRO 78 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1lfdA1 PRO 78 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1lfdA1 PRO 78 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1lfdA1 PRO 78 HD2 0.04 0.01 0.19 -0.04 3.68 3.87 1lfdA1 PRO 78 HD3 0.03 0.45 0.34 -0.04 3.65 4.43 1lfdA1 GLU 79 H 0.02 0.15 0.19 -0.55 8.60 8.42 1lfdA1 GLU 79 HA 0.03 0.15 0.38 -0.75 4.29 4.09 1lfdA1 GLU 79 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1lfdA1 GLU 79 HB3 0.02 0.07 0.18 -0.04 1.99 2.22 1lfdA1 GLU 79 HG2 0.02 -0.04 0.12 -0.04 2.34 2.39 1lfdA1 GLU 79 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.24 1lfdA1 ASN 80 H 0.02 0.02 -0.32 -0.55 8.53 7.71 1lfdA1 ASN 80 HA 0.02 0.21 0.99 -0.75 4.76 5.22 1lfdA1 ASN 80 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1lfdA1 ASN 80 HB3 0.02 0.01 0.16 -0.04 2.79 2.94 1lfdA1 ASN 80 HD21 0.01 0.00 -0.05 -0.04 7.03 6.96 1lfdA1 ASN 80 HD22 0.02 -0.00 0.07 -0.04 7.74 7.78 1lfdA1 ALA 81 H 0.03 0.35 -0.17 -0.55 8.40 8.06 1lfdA1 ALA 81 HA 0.04 0.10 0.45 -0.75 4.34 4.18 1lfdA1 ALA 81 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1lfdA1 ASN 82 H 0.08 0.17 0.11 -0.55 8.53 8.35 1lfdA1 ASN 82 HA 0.08 0.19 0.64 -0.75 4.76 4.92 1lfdA1 ASN 82 HB2 0.13 0.07 0.08 -0.04 2.88 3.12 1lfdA1 ASN 82 HB3 0.24 -0.05 0.18 -0.04 2.79 3.11 1lfdA1 ASN 82 HD21 0.16 0.52 -0.11 -0.04 7.03 7.56 1lfdA1 ASN 82 HD22 0.13 -0.03 -0.09 -0.04 7.74 7.71 1lfdA1 VAL 83 H 0.04 0.40 0.16 -0.55 8.24 8.28 1lfdA1 VAL 83 HA 0.03 0.02 0.26 -0.75 4.13 3.69 1lfdA1 VAL 83 HB -0.04 0.02 -0.02 -0.04 2.12 2.03 1lfdA1 VAL 83 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.63 1lfdA1 VAL 83 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1lfdA1 PHE 84 H 0.11 0.21 -0.20 -0.55 8.34 7.91 1lfdA1 PHE 84 HA -0.19 0.06 0.20 -0.75 4.62 3.94 1lfdA1 PHE 84 HB2 -0.18 0.12 -0.24 -0.04 3.15 2.81 1lfdA1 PHE 84 HB3 -0.30 -0.02 -0.02 -0.04 3.06 2.68 1lfdA1 PHE 84 HD2 -0.96 0.07 -0.27 -0.04 7.28 6.07 1lfdA1 PHE 84 HE2 -0.30 -0.01 -0.17 -0.04 7.38 6.86 1lfdA1 PHE 84 HZ -0.12 -0.00 -0.08 -0.04 7.32 7.08 1lfdA1 TYR 85 H 0.21 0.08 -0.33 -0.55 8.29 7.69 1lfdA1 TYR 85 HA 0.00 0.16 0.64 -0.75 4.56 4.61 1lfdA1 TYR 85 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 1lfdA1 TYR 85 HB3 0.07 0.00 0.06 -0.04 2.98 3.06 1lfdA1 TYR 85 HD2 0.12 0.01 0.01 -0.04 7.15 7.26 1lfdA1 TYR 85 HE2 0.09 0.06 0.02 -0.04 6.85 6.98 1lfdA1 ALA 86 H 0.09 0.35 -0.13 -0.55 8.40 8.16 1lfdA1 ALA 86 HA 0.06 0.08 0.64 -0.75 4.34 4.37 1lfdA1 ALA 86 HB3 0.06 -0.06 -0.04 -0.04 1.41 1.33 1lfdA1 MET 87 H -0.01 0.50 -0.04 -0.55 8.47 8.38 1lfdA1 MET 87 HA 0.01 -0.03 0.30 -0.75 4.52 4.05 1lfdA1 MET 87 HB2 0.09 -0.02 -0.10 -0.04 2.15 2.08 1lfdA1 MET 87 HB3 0.15 -0.03 -0.01 -0.04 2.03 2.09 1lfdA1 MET 87 HG2 -0.20 0.22 -0.07 -0.04 2.63 2.54 1lfdA1 MET 87 HG3 -0.24 -0.07 -0.46 -0.04 2.56 1.75 1lfdA1 MET 87 HE3 -0.62 0.00 -0.19 -0.04 2.10 1.25 1lfdA1 ASN 88 H -0.09 0.11 0.04 -0.55 8.53 8.05 1lfdA1 ASN 88 HA -0.04 0.12 0.61 -0.75 4.76 4.70 1lfdA1 ASN 88 HB2 -0.07 0.04 0.09 -0.04 2.88 2.90 1lfdA1 ASN 88 HB3 -0.09 0.01 0.15 -0.04 2.79 2.82 1lfdA1 ASN 88 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.94 1lfdA1 ASN 88 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1lfdA1 SER 89 H -0.06 0.31 0.09 -0.55 8.46 8.27 1lfdA1 SER 89 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1lfdA1 SER 89 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 1lfdA1 SER 89 HB3 -0.19 0.11 0.04 -0.04 3.93 3.85 1lfdA1 ALA 90 H 0.02 0.02 -0.24 -0.55 8.40 7.65 1lfdA1 ALA 90 HA 0.03 0.15 0.55 -0.75 4.34 4.31 1lfdA1 ALA 90 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1lfdA1 ALA 91 H 0.07 0.30 -0.66 -0.55 8.40 7.56 1lfdA1 ALA 91 HA -0.00 0.16 0.84 -0.75 4.34 4.59 1lfdA1 ALA 91 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1lfdA1 ASN 92 H -0.03 0.14 0.18 -0.55 8.53 8.28 1lfdA1 ASN 92 HA -0.03 0.05 0.49 -0.75 4.76 4.52 1lfdA1 ASN 92 HB2 -0.05 0.19 0.22 -0.04 2.88 3.20 1lfdA1 ASN 92 HB3 -0.04 -0.05 0.05 -0.04 2.79 2.70 1lfdA1 ASN 92 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.95 1lfdA1 ASN 92 HD22 -0.07 0.00 0.02 -0.04 7.74 7.65 1lfdA1 TYR 93 H 0.08 0.14 0.14 -0.55 8.29 8.10 1lfdA1 TYR 93 HA 0.08 0.16 0.51 -0.75 4.56 4.56 1lfdA1 TYR 93 HB2 0.01 -0.01 0.24 -0.04 3.06 3.26 1lfdA1 TYR 93 HB3 0.13 -0.09 0.26 -0.04 2.98 3.24 1lfdA1 TYR 93 HD2 -0.01 0.09 -0.20 -0.04 7.15 6.99 1lfdA1 TYR 93 HE2 -0.04 0.09 0.05 -0.04 6.85 6.91 1lfdA1 ASP 94 H -0.06 0.43 -0.76 -0.55 8.40 7.46 1lfdA1 ASP 94 HA 0.06 0.17 0.92 -0.75 4.63 5.03 1lfdA1 ASP 94 HB2 -0.08 0.11 0.13 -0.04 2.71 2.83 1lfdA1 ASP 94 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 1lfdA1 PHE 95 H 0.25 0.91 0.46 -0.55 8.34 9.41 1lfdA1 PHE 95 HA -0.01 0.21 1.12 -0.75 4.62 5.19 1lfdA1 PHE 95 HB2 0.01 0.00 -0.04 -0.04 3.15 3.08 1lfdA1 PHE 95 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.98 1lfdA1 PHE 95 HD2 -0.02 0.05 -0.44 -0.04 7.28 6.83 1lfdA1 PHE 95 HE2 -0.10 -0.02 -0.18 -0.04 7.38 7.04 1lfdA1 PHE 95 HZ -0.17 -0.01 -0.15 -0.04 7.32 6.94 1lfdA1 ILE 96 H 0.13 0.63 0.35 -0.55 8.25 8.81 1lfdA1 ILE 96 HA 0.08 0.24 1.01 -0.75 4.18 4.76 1lfdA1 ILE 96 HB 0.04 0.01 -0.11 -0.04 1.89 1.79 1lfdA1 ILE 96 HG12 0.04 -0.04 -0.41 -0.04 1.49 1.03 1lfdA1 ILE 96 HG13 0.03 0.12 -0.17 -0.04 1.21 1.14 1lfdA1 ILE 96 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1lfdA1 ILE 96 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1lfdA1 LEU 97 H 0.03 0.74 0.30 -0.55 8.37 8.90 1lfdA1 LEU 97 HA 0.11 0.25 0.96 -0.75 4.35 4.92 1lfdA1 LEU 97 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 1lfdA1 LEU 97 HB3 -0.04 0.00 0.09 -0.04 1.64 1.65 1lfdA1 LEU 97 HG 0.16 -0.03 -0.24 -0.04 1.64 1.49 1lfdA1 LEU 97 HD13 0.04 0.04 -0.05 -0.04 0.93 0.91 1lfdA1 LEU 97 HD23 -0.16 -0.02 -0.23 -0.04 0.89 0.43 1lfdA1 LYS 98 H 0.14 0.62 0.31 -0.55 8.42 8.93 1lfdA1 LYS 98 HA 0.09 0.07 0.73 -0.75 4.32 4.46 1lfdA1 LYS 98 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1lfdA1 LYS 98 HB3 0.03 0.01 -0.22 -0.04 1.79 1.57 1lfdA1 LYS 98 HG2 0.04 0.00 -0.21 -0.04 1.46 1.26 1lfdA1 LYS 98 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 1lfdA1 LYS 98 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.51 1lfdA1 LYS 98 HD3 0.01 -0.04 -0.16 -0.04 1.68 1.45 1lfdA1 LYS 98 HE2 -0.02 0.22 -0.11 -0.04 2.99 3.05 1lfdA1 LYS 98 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1lfdA1 LYS 99 H -0.13 0.12 0.15 -0.55 8.42 8.00 1lfdA1 LYS 99 HA -0.51 0.22 0.76 -0.75 4.32 4.05 1lfdA1 LYS 99 HB2 -0.17 -0.03 0.16 -0.04 1.87 1.79 1lfdA1 LYS 99 HB3 -0.22 0.03 0.04 -0.04 1.79 1.60 1lfdA1 LYS 99 HG2 -0.87 0.05 -0.03 -0.04 1.46 0.57 1lfdA1 LYS 99 HG3 -0.45 -0.07 0.01 -0.04 1.46 0.91 1lfdA1 LYS 99 HD2 -0.12 -0.00 0.01 -0.04 1.69 1.54 1lfdA1 LYS 99 HD3 -0.16 0.01 0.01 -0.04 1.68 1.50 1lfdA1 LYS 99 HE2 -0.15 -0.02 -0.03 -0.04 2.99 2.75 1lfdA1 LYS 99 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1lfdA1 ARG 100 H -0.14 0.59 0.09 -0.55 8.46 8.46 1lfdA1 ARG 100 HA -0.03 0.09 0.23 -0.75 4.34 3.87 1lfdA1 ARG 100 HB2 -0.02 0.05 -0.22 -0.04 1.90 1.67 1lfdA1 ARG 100 HB3 -0.04 0.04 -0.02 -0.04 1.80 1.74 1lfdA1 ARG 100 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.60 1lfdA1 ARG 100 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 1lfdA1 ARG 100 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 1lfdA1 ARG 100 HD3 -0.00 0.02 0.00 -0.04 3.22 3.21