============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 33.489 11.609 -19.009 -99.200 -91.000 PHE 8 1.000 25.025 11.967 -25.459 -99.200 -91.000 TYR 22 0.840 13.295 7.407 -14.871 -99.200 -91.000 PHE 30 1.000 19.888 12.178 -23.824 -99.200 -91.000 HIS 40 0.900 17.771 5.912 -31.686 -99.200 -91.000 PHE 61 1.000 25.039 -3.521 -10.457 -99.200 -91.000 PHE 78 1.000 6.814 6.389 -30.351 -99.200 -91.000 PHE 88 1.000 26.530 1.161 -31.788 -99.200 -91.000 TYR 98 0.840 34.639 8.318 -28.253 -99.200 -91.000 HIS 99 0.900 28.188 10.672 -20.028 -99.200 -91.000 HIS 101 0.900 25.961 7.179 -26.509 -99.200 -91.000 PHE 102 1.000 23.611 0.251 -22.002 -99.200 -91.000 HIS 103 0.900 22.360 4.514 -29.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lb5A1 ALA 4 HA 0.04 -0.11 0.20 -0.75 4.34 3.72 3lb5A1 ALA 4 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 3lb5A1 TYR 5 H 0.17 0.06 0.07 -0.55 8.29 8.04 3lb5A1 TYR 5 HA 0.04 0.05 0.50 -0.75 4.56 4.39 3lb5A1 TYR 5 HB2 0.03 -0.11 0.03 -0.04 3.06 2.97 3lb5A1 TYR 5 HB3 0.03 0.03 0.04 -0.04 2.98 3.03 3lb5A1 TYR 5 HD2 0.06 -0.00 -0.26 -0.04 7.15 6.91 3lb5A1 TYR 5 HE2 0.16 0.08 -0.04 -0.04 6.85 7.01 3lb5A1 ASP 6 H -0.50 0.21 0.17 -0.55 8.40 7.74 3lb5A1 ASP 6 HA -0.18 0.18 0.89 -0.75 4.63 4.76 3lb5A1 ASP 6 HB2 -0.12 0.18 0.01 -0.04 2.71 2.74 3lb5A1 ASP 6 HB3 -0.17 -0.03 0.21 -0.04 2.70 2.67 3lb5A1 ASN 7 H -0.15 0.28 0.09 -0.55 8.53 8.20 3lb5A1 ASN 7 HA -0.10 0.06 0.32 -0.75 4.76 4.28 3lb5A1 ASN 7 HB2 -0.01 0.01 0.01 -0.04 2.88 2.85 3lb5A1 ASN 7 HB3 0.04 0.06 0.07 -0.04 2.79 2.92 3lb5A1 ASN 7 HD21 0.10 0.04 0.01 -0.04 7.03 7.13 3lb5A1 ASN 7 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 3lb5A1 ASN 8 H -0.12 0.00 -0.68 -0.55 8.53 7.19 3lb5A1 ASN 8 HA -0.03 0.22 0.67 -0.75 4.76 4.87 3lb5A1 ASN 8 HB2 -0.05 -0.02 -0.03 -0.04 2.88 2.73 3lb5A1 ASN 8 HB3 -0.03 0.03 0.07 -0.04 2.79 2.82 3lb5A1 ASN 8 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 3lb5A1 ASN 8 HD22 -0.02 0.07 -0.05 -0.04 7.74 7.70 3lb5A1 ASN 9 H -0.12 0.38 -0.13 -0.55 8.53 8.11 3lb5A1 ASN 9 HA -0.05 0.08 0.41 -0.75 4.76 4.44 3lb5A1 ASN 9 HB2 -0.04 -0.10 0.09 -0.04 2.88 2.79 3lb5A1 ASN 9 HB3 -0.07 0.14 0.15 -0.04 2.79 2.96 3lb5A1 ASN 9 HD21 0.35 -0.04 -0.06 -0.04 7.03 7.24 3lb5A1 ASN 9 HD22 -0.35 0.41 0.11 -0.04 7.74 7.87 3lb5A1 ILE 10 H -0.08 0.15 0.16 -0.55 8.25 7.92 3lb5A1 ILE 10 HA -0.02 0.14 0.32 -0.75 4.18 3.87 3lb5A1 ILE 10 HB -0.07 0.03 0.15 -0.04 1.89 1.96 3lb5A1 ILE 10 HG12 0.00 0.04 0.00 -0.04 1.49 1.49 3lb5A1 ILE 10 HG13 0.04 -0.00 -0.01 -0.04 1.21 1.20 3lb5A1 ILE 10 HG23 -0.22 -0.00 -0.04 -0.04 0.93 0.62 3lb5A1 ILE 10 HD13 -0.01 0.02 0.01 -0.04 0.88 0.85 3lb5A1 PHE 11 H -0.06 0.04 -0.25 -0.55 8.34 7.52 3lb5A1 PHE 11 HA -0.17 0.14 0.52 -0.75 4.62 4.36 3lb5A1 PHE 11 HB2 -0.14 -0.04 -0.04 -0.04 3.15 2.89 3lb5A1 PHE 11 HB3 -0.30 0.10 -0.07 -0.04 3.06 2.75 3lb5A1 PHE 11 HD2 0.00 0.07 -0.20 -0.04 7.28 7.11 3lb5A1 PHE 11 HE2 -0.55 0.03 -0.06 -0.04 7.38 6.77 3lb5A1 PHE 11 HZ -0.18 -0.01 -0.04 -0.04 7.32 7.06 3lb5A1 ALA 12 H 0.03 0.08 -0.25 -0.55 8.40 7.71 3lb5A1 ALA 12 HA -0.00 0.08 0.49 -0.75 4.34 4.16 3lb5A1 ALA 12 HB3 0.11 0.04 -0.01 -0.04 1.41 1.51 3lb5A1 LYS 13 H -0.00 0.42 -0.28 -0.55 8.42 8.00 3lb5A1 LYS 13 HA -0.01 0.06 0.40 -0.75 4.32 4.02 3lb5A1 LYS 13 HB2 -0.01 0.06 0.04 -0.04 1.87 1.92 3lb5A1 LYS 13 HB3 -0.02 -0.05 -0.12 -0.04 1.79 1.56 3lb5A1 LYS 13 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 3lb5A1 LYS 13 HG3 -0.01 0.10 -0.16 -0.04 1.46 1.35 3lb5A1 LYS 13 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.50 3lb5A1 LYS 13 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.54 3lb5A1 LYS 13 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3lb5A1 LYS 13 HE3 -0.02 0.21 0.01 -0.04 2.99 3.15 3lb5A1 LEU 14 H -0.03 0.50 -0.17 -0.55 8.37 8.12 3lb5A1 LEU 14 HA -0.11 0.03 0.37 -0.75 4.35 3.88 3lb5A1 LEU 14 HB2 -0.12 0.06 0.10 -0.04 1.64 1.64 3lb5A1 LEU 14 HB3 -0.23 0.12 0.14 -0.04 1.64 1.63 3lb5A1 LEU 14 HG -0.34 0.05 -0.13 -0.04 1.64 1.17 3lb5A1 LEU 14 HD13 -1.02 -0.03 -0.08 -0.04 0.93 -0.24 3lb5A1 LEU 14 HD23 -0.52 -0.01 -0.30 -0.04 0.89 0.02 3lb5A1 ILE 15 H -0.11 0.58 -0.14 -0.55 8.25 8.04 3lb5A1 ILE 15 HA -0.08 -0.02 0.41 -0.75 4.18 3.74 3lb5A1 ILE 15 HB -0.03 0.13 0.16 -0.04 1.89 2.11 3lb5A1 ILE 15 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 3lb5A1 ILE 15 HG13 -0.13 -0.00 0.03 -0.04 1.21 1.07 3lb5A1 ILE 15 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 3lb5A1 ILE 15 HD13 -0.06 0.03 -0.07 -0.04 0.88 0.74 3lb5A1 ARG 16 H -0.03 0.39 -0.38 -0.55 8.46 7.89 3lb5A1 ARG 16 HA -0.02 0.07 0.56 -0.75 4.34 4.20 3lb5A1 ARG 16 HB2 -0.01 0.04 0.13 -0.04 1.90 2.01 3lb5A1 ARG 16 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.84 3lb5A1 ARG 16 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 3lb5A1 ARG 16 HG3 0.01 0.17 0.02 -0.04 1.67 1.82 3lb5A1 ARG 16 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 3lb5A1 ARG 16 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 3lb5A1 ASN 17 H -0.06 0.49 -0.62 -0.55 8.53 7.80 3lb5A1 ASN 17 HA -0.06 0.10 0.31 -0.75 4.76 4.36 3lb5A1 ASN 17 HB2 -0.03 0.10 0.08 -0.04 2.88 2.99 3lb5A1 ASN 17 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.79 3lb5A1 ASN 17 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.86 3lb5A1 ASN 17 HD22 -0.02 -0.00 -0.13 -0.04 7.74 7.55 3lb5A1 GLU 18 H -0.04 0.55 -0.19 -0.55 8.60 8.38 3lb5A1 GLU 18 HA -0.02 0.11 0.49 -0.75 4.29 4.12 3lb5A1 GLU 18 HB2 -0.02 -0.08 -0.07 -0.04 2.09 1.88 3lb5A1 GLU 18 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 3lb5A1 GLU 18 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.26 3lb5A1 GLU 18 HG3 -0.02 0.08 -0.06 -0.04 2.34 2.30 3lb5A1 ILE 19 H -0.05 0.20 -0.18 -0.55 8.25 7.68 3lb5A1 ILE 19 HA -0.02 0.18 0.70 -0.75 4.18 4.28 3lb5A1 ILE 19 HB -0.02 0.07 0.04 -0.04 1.89 1.94 3lb5A1 ILE 19 HG12 -0.04 -0.12 -0.27 -0.04 1.49 1.02 3lb5A1 ILE 19 HG13 -0.07 0.03 -0.21 -0.04 1.21 0.92 3lb5A1 ILE 19 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3lb5A1 ILE 19 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3lb5A1 PRO 20 HA -0.04 0.14 0.58 -0.51 4.44 4.61 3lb5A1 PRO 20 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 3lb5A1 PRO 20 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 3lb5A1 PRO 20 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 3lb5A1 PRO 20 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 3lb5A1 PRO 20 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 3lb5A1 PRO 20 HD3 -0.02 0.16 0.14 -0.04 3.65 3.89 3lb5A1 SER 21 H -0.05 0.28 0.23 -0.55 8.46 8.37 3lb5A1 SER 21 HA -0.05 0.13 0.51 -0.75 4.49 4.32 3lb5A1 SER 21 HB2 -0.23 -0.05 -0.04 -0.04 3.95 3.59 3lb5A1 SER 21 HB3 -0.31 0.09 -0.10 -0.04 3.93 3.57 3lb5A1 VAL 22 H 0.06 0.21 0.07 -0.55 8.24 8.03 3lb5A1 VAL 22 HA 0.03 0.19 0.88 -0.75 4.13 4.47 3lb5A1 VAL 22 HB 0.08 -0.06 0.18 -0.04 2.12 2.27 3lb5A1 VAL 22 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 3lb5A1 VAL 22 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 3lb5A1 ARG 23 H 0.03 0.21 0.03 -0.55 8.46 8.18 3lb5A1 ARG 23 HA 0.14 0.13 0.74 -0.75 4.34 4.60 3lb5A1 ARG 23 HB2 0.02 0.00 0.04 -0.04 1.90 1.91 3lb5A1 ARG 23 HB3 0.05 0.04 -0.01 -0.04 1.80 1.83 3lb5A1 ARG 23 HG2 0.02 0.01 -0.16 -0.04 1.67 1.50 3lb5A1 ARG 23 HG3 -0.02 -0.08 -0.21 -0.04 1.67 1.31 3lb5A1 ARG 23 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 3lb5A1 ARG 23 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 3lb5A1 VAL 24 H 0.12 0.56 0.36 -0.55 8.24 8.72 3lb5A1 VAL 24 HA 0.08 0.24 1.03 -0.75 4.13 4.73 3lb5A1 VAL 24 HB 0.09 0.01 -0.00 -0.04 2.12 2.18 3lb5A1 VAL 24 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 3lb5A1 VAL 24 HG23 0.09 0.00 -0.18 -0.04 0.95 0.81 3lb5A1 TYR 25 H 0.15 0.33 0.30 -0.55 8.29 8.52 3lb5A1 TYR 25 HA 0.02 0.17 0.62 -0.75 4.56 4.61 3lb5A1 TYR 25 HB2 0.01 0.16 -0.14 -0.04 3.06 3.05 3lb5A1 TYR 25 HB3 0.02 -0.10 -0.04 -0.04 2.98 2.81 3lb5A1 TYR 25 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 3lb5A1 TYR 25 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.69 3lb5A1 GLU 26 H -0.67 0.35 0.18 -0.55 8.60 7.90 3lb5A1 GLU 26 HA -0.22 0.22 0.76 -0.75 4.29 4.30 3lb5A1 GLU 26 HB2 -0.09 0.02 -0.06 -0.04 2.09 1.93 3lb5A1 GLU 26 HB3 -0.15 -0.03 0.02 -0.04 1.99 1.79 3lb5A1 GLU 26 HG2 -0.12 -0.06 -0.16 -0.04 2.34 1.96 3lb5A1 GLU 26 HG3 -0.08 0.18 0.18 -0.04 2.34 2.57 3lb5A1 ASP 27 H -0.17 0.47 0.27 -0.55 8.40 8.41 3lb5A1 ASP 27 HA -0.16 0.21 0.40 -0.75 4.63 4.32 3lb5A1 ASP 27 HB2 -0.02 -0.10 0.26 -0.04 2.71 2.80 3lb5A1 ASP 27 HB3 -0.17 0.18 0.09 -0.04 2.70 2.75 3lb5A1 ASP 28 H -0.02 0.16 0.16 -0.55 8.40 8.16 3lb5A1 ASP 28 HA -0.01 0.00 0.40 -0.75 4.63 4.26 3lb5A1 ASP 28 HB2 0.01 0.00 0.14 -0.04 2.71 2.82 3lb5A1 ASP 28 HB3 0.01 0.00 0.06 -0.04 2.70 2.72 3lb5A1 ASP 29 H 0.02 -0.02 -0.32 -0.55 8.40 7.54 3lb5A1 ASP 29 HA 0.03 0.21 0.75 -0.75 4.63 4.86 3lb5A1 ASP 29 HB2 0.06 0.02 -0.02 -0.04 2.71 2.72 3lb5A1 ASP 29 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 3lb5A1 VAL 30 H 0.03 0.06 -0.00 -0.55 8.24 7.78 3lb5A1 VAL 30 HA 0.08 0.24 1.09 -0.75 4.13 4.78 3lb5A1 VAL 30 HB 0.11 0.17 -0.01 -0.04 2.12 2.35 3lb5A1 VAL 30 HG13 0.07 -0.01 -0.42 -0.04 0.97 0.57 3lb5A1 VAL 30 HG23 0.21 -0.04 -0.27 -0.04 0.95 0.82 3lb5A1 ILE 31 H 0.11 0.58 0.28 -0.55 8.25 8.68 3lb5A1 ILE 31 HA 0.06 0.21 0.90 -0.75 4.18 4.59 3lb5A1 ILE 31 HB 0.11 -0.04 0.04 -0.04 1.89 1.96 3lb5A1 ILE 31 HG12 -0.02 0.05 0.00 -0.04 1.49 1.48 3lb5A1 ILE 31 HG13 0.02 -0.11 -0.44 -0.04 1.21 0.64 3lb5A1 ILE 31 HG23 0.09 0.00 -0.16 -0.04 0.93 0.82 3lb5A1 ILE 31 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.68 3lb5A1 ALA 32 H 0.16 0.76 0.36 -0.55 8.40 9.13 3lb5A1 ALA 32 HA 0.01 0.41 1.11 -0.75 4.34 5.12 3lb5A1 ALA 32 HB3 0.11 -0.03 0.05 -0.04 1.41 1.50 3lb5A1 PHE 33 H -0.41 0.63 0.38 -0.55 8.34 8.38 3lb5A1 PHE 33 HA -0.01 0.11 0.97 -0.75 4.62 4.95 3lb5A1 PHE 33 HB2 -0.05 -0.03 -0.05 -0.04 3.15 2.97 3lb5A1 PHE 33 HB3 -0.06 -0.00 -0.32 -0.04 3.06 2.64 3lb5A1 PHE 33 HD2 -0.11 0.06 -0.36 -0.04 7.28 6.83 3lb5A1 PHE 33 HE2 -0.34 -0.00 -0.13 -0.04 7.38 6.86 3lb5A1 PHE 33 HZ -1.58 -0.03 -0.12 -0.04 7.32 5.54 3lb5A1 MET 34 H 0.16 0.48 0.29 -0.55 8.47 8.85 3lb5A1 MET 34 HA -0.02 0.14 0.48 -0.75 4.52 4.38 3lb5A1 MET 34 HB2 0.07 -0.11 0.09 -0.04 2.15 2.16 3lb5A1 MET 34 HB3 0.04 0.10 0.05 -0.04 2.03 2.18 3lb5A1 MET 34 HG2 0.08 0.11 0.09 -0.04 2.63 2.87 3lb5A1 MET 34 HG3 0.07 0.10 0.06 -0.04 2.56 2.75 3lb5A1 MET 34 HE3 0.05 0.06 -0.14 -0.04 2.10 2.03 3lb5A1 ASP 35 H -0.11 0.55 0.32 -0.55 8.40 8.60 3lb5A1 ASP 35 HA -0.06 0.01 0.64 -0.75 4.63 4.47 3lb5A1 ASP 35 HB2 -0.46 0.04 -0.06 -0.04 2.71 2.18 3lb5A1 ASP 35 HB3 -0.47 -0.01 -0.04 -0.04 2.70 2.13 3lb5A1 ILE 36 H 0.05 0.13 0.13 -0.55 8.25 8.01 3lb5A1 ILE 36 HA 0.02 0.18 0.62 -0.75 4.18 4.24 3lb5A1 ILE 36 HB 0.03 0.01 0.14 -0.04 1.89 2.03 3lb5A1 ILE 36 HG12 0.08 -0.05 0.06 -0.04 1.49 1.54 3lb5A1 ILE 36 HG13 0.04 0.05 -0.24 -0.04 1.21 1.02 3lb5A1 ILE 36 HG23 0.07 0.02 0.02 -0.04 0.93 1.00 3lb5A1 ILE 36 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 3lb5A1 MET 37 H -0.03 -0.03 -0.43 -0.55 8.47 7.43 3lb5A1 MET 37 HA 0.01 0.26 0.72 -0.75 4.52 4.76 3lb5A1 MET 37 HB2 0.02 -0.07 0.09 -0.04 2.15 2.16 3lb5A1 MET 37 HB3 0.02 0.08 0.08 -0.04 2.03 2.18 3lb5A1 MET 37 HG2 0.02 0.12 -0.23 -0.04 2.63 2.51 3lb5A1 MET 37 HG3 0.03 -0.15 -0.17 -0.04 2.56 2.23 3lb5A1 MET 37 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.03 3lb5A1 PRO 38 HA -0.13 -0.06 0.28 -0.51 4.44 4.02 3lb5A1 PRO 38 HB2 0.05 0.06 -0.11 -0.04 2.28 2.24 3lb5A1 PRO 38 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 3lb5A1 PRO 38 HG2 0.02 0.04 -0.08 -0.04 2.03 1.97 3lb5A1 PRO 38 HG3 0.01 -0.00 -0.04 -0.04 2.03 1.96 3lb5A1 PRO 38 HD2 0.01 0.18 -0.17 -0.04 3.68 3.65 3lb5A1 PRO 38 HD3 -0.01 0.22 -0.36 -0.04 3.65 3.45 3lb5A1 GLN 39 H 0.76 0.06 0.17 -0.55 8.47 8.92 3lb5A1 GLN 39 HA 0.08 0.18 0.65 -0.75 4.36 4.52 3lb5A1 GLN 39 HB2 0.07 -0.04 0.09 -0.04 2.15 2.23 3lb5A1 GLN 39 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3lb5A1 GLN 39 HG2 0.08 0.04 -0.05 -0.04 2.40 2.42 3lb5A1 GLN 39 HG3 0.21 0.05 -0.07 -0.04 2.39 2.54 3lb5A1 GLN 39 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3lb5A1 GLN 39 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3lb5A1 ALA 40 H 0.11 0.09 0.02 -0.55 8.40 8.06 3lb5A1 ALA 40 HA -0.01 0.15 0.37 -0.75 4.34 4.09 3lb5A1 ALA 40 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.29 3lb5A1 PRO 41 HA -0.06 -0.02 0.51 -0.51 4.44 4.35 3lb5A1 PRO 41 HB2 -0.08 0.07 0.08 -0.04 2.28 2.31 3lb5A1 PRO 41 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 3lb5A1 PRO 41 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 3lb5A1 PRO 41 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 3lb5A1 PRO 41 HD2 -0.04 0.14 0.15 -0.04 3.68 3.88 3lb5A1 PRO 41 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 3lb5A1 GLY 42 H -0.13 0.10 0.23 -0.55 8.43 8.09 3lb5A1 GLY 42 HA2 -0.16 -0.02 0.26 -0.51 4.01 3.58 3lb5A1 GLY 42 HA3 -1.03 0.19 0.58 -0.51 4.01 3.24 3lb5A1 HIS 43 H -0.02 0.38 0.01 -0.55 8.41 8.24 3lb5A1 HIS 43 HA -0.07 0.24 0.67 -0.75 4.63 4.72 3lb5A1 HIS 43 HB2 -0.05 0.01 0.26 -0.04 3.26 3.44 3lb5A1 HIS 43 HB3 -0.03 -0.04 0.27 -0.04 3.20 3.36 3lb5A1 HIS 43 HD2 0.02 0.19 -0.31 -0.04 6.97 6.83 3lb5A1 HIS 43 HE1 0.04 0.07 -0.03 -0.04 7.75 7.78 3lb5A1 THR 44 H 0.11 0.67 0.50 -0.55 8.28 9.01 3lb5A1 THR 44 HA -0.04 0.10 0.92 -0.75 4.39 4.61 3lb5A1 THR 44 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 3lb5A1 THR 44 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.97 3lb5A1 LEU 45 H -0.40 0.78 0.40 -0.55 8.37 8.60 3lb5A1 LEU 45 HA -0.17 0.34 1.17 -0.75 4.35 4.94 3lb5A1 LEU 45 HB2 -1.32 -0.02 0.02 -0.04 1.64 0.27 3lb5A1 LEU 45 HB3 -0.41 0.02 0.01 -0.04 1.64 1.22 3lb5A1 LEU 45 HG -0.34 -0.03 -0.13 -0.04 1.64 1.10 3lb5A1 LEU 45 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 3lb5A1 LEU 45 HD23 -0.12 0.03 -0.15 -0.04 0.89 0.60 3lb5A1 VAL 46 H -0.05 0.58 0.36 -0.55 8.24 8.58 3lb5A1 VAL 46 HA -0.04 0.26 1.08 -0.75 4.13 4.68 3lb5A1 VAL 46 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 3lb5A1 VAL 46 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3lb5A1 VAL 46 HG23 -0.03 -0.00 -0.26 -0.04 0.95 0.61 3lb5A1 ILE 47 H 0.12 0.64 0.34 -0.55 8.25 8.79 3lb5A1 ILE 47 HA 0.22 0.26 1.04 -0.75 4.18 4.95 3lb5A1 ILE 47 HB 0.40 0.16 0.05 -0.04 1.89 2.46 3lb5A1 ILE 47 HG12 0.27 0.07 0.06 -0.04 1.49 1.86 3lb5A1 ILE 47 HG13 0.15 -0.07 -0.30 -0.04 1.21 0.95 3lb5A1 ILE 47 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 3lb5A1 ILE 47 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.58 3lb5A1 PRO 48 HA 0.10 0.20 0.88 -0.51 4.44 5.11 3lb5A1 PRO 48 HB2 0.04 -0.02 0.11 -0.04 2.28 2.36 3lb5A1 PRO 48 HB3 0.04 -0.01 0.12 -0.04 2.02 2.14 3lb5A1 PRO 48 HG2 -0.05 0.11 0.08 -0.04 2.03 2.13 3lb5A1 PRO 48 HG3 -0.01 -0.07 0.04 -0.04 2.03 1.95 3lb5A1 PRO 48 HD2 0.21 0.39 0.27 -0.04 3.68 4.51 3lb5A1 PRO 48 HD3 0.16 0.04 0.04 -0.04 3.65 3.84 3lb5A1 LYS 49 H 0.07 0.66 0.24 -0.55 8.42 8.84 3lb5A1 LYS 49 HA 0.10 0.10 0.56 -0.75 4.32 4.32 3lb5A1 LYS 49 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 3lb5A1 LYS 49 HB3 0.04 -0.01 0.00 -0.04 1.79 1.78 3lb5A1 LYS 49 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 3lb5A1 LYS 49 HG3 0.04 -0.09 -0.40 -0.04 1.46 0.96 3lb5A1 LYS 49 HD2 0.01 0.10 -0.27 -0.04 1.69 1.49 3lb5A1 LYS 49 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 3lb5A1 LYS 49 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 3lb5A1 LYS 49 HE3 -0.02 0.05 -0.16 -0.04 2.99 2.83 3lb5A1 LYS 50 H 0.05 0.06 -0.06 -0.55 8.42 7.91 3lb5A1 LYS 50 HA 0.02 0.10 0.62 -0.75 4.32 4.30 3lb5A1 LYS 50 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 3lb5A1 LYS 50 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.72 3lb5A1 LYS 50 HG2 -0.05 0.07 -0.04 -0.04 1.46 1.40 3lb5A1 LYS 50 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 3lb5A1 LYS 50 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3lb5A1 LYS 50 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.51 3lb5A1 LYS 50 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 3lb5A1 LYS 50 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.89 3lb5A1 GLY 51 H -0.04 0.12 0.13 -0.55 8.43 8.09 3lb5A1 GLY 51 HA2 -0.33 0.11 0.32 -0.51 4.01 3.60 3lb5A1 GLY 51 HA3 -0.42 0.00 0.26 -0.51 4.01 3.34 3lb5A1 SER 52 H -0.64 0.30 0.26 -0.55 8.46 7.83 3lb5A1 SER 52 HA -0.44 0.10 0.19 -0.75 4.49 3.59 3lb5A1 SER 52 HB2 -0.11 -0.13 -0.11 -0.04 3.95 3.56 3lb5A1 SER 52 HB3 -0.19 0.12 0.00 -0.04 3.93 3.82 3lb5A1 ARG 53 H 0.06 0.13 0.05 -0.55 8.46 8.15 3lb5A1 ARG 53 HA 0.35 0.35 0.28 -0.75 4.34 4.57 3lb5A1 ARG 53 HB2 0.12 -0.10 0.06 -0.04 1.90 1.95 3lb5A1 ARG 53 HB3 0.24 -0.00 -0.06 -0.04 1.80 1.94 3lb5A1 ARG 53 HG2 0.23 0.09 -0.00 -0.04 1.67 1.95 3lb5A1 ARG 53 HG3 0.24 -0.10 -0.05 -0.04 1.67 1.73 3lb5A1 ARG 53 HD2 0.05 0.14 -0.35 -0.04 3.22 3.02 3lb5A1 ARG 53 HD3 0.07 -0.05 -0.08 -0.04 3.22 3.11 3lb5A1 ASN 54 H 0.03 0.05 -0.16 -0.55 8.53 7.90 3lb5A1 ASN 54 HA -0.00 0.17 0.37 -0.75 4.76 4.55 3lb5A1 ASN 54 HB2 -0.02 -0.07 0.19 -0.04 2.88 2.94 3lb5A1 ASN 54 HB3 0.06 0.29 -0.00 -0.04 2.79 3.10 3lb5A1 ASN 54 HD21 0.12 0.06 -0.10 -0.04 7.03 7.07 3lb5A1 ASN 54 HD22 0.15 0.00 -0.04 -0.04 7.74 7.82 3lb5A1 LEU 55 H -0.05 0.23 0.08 -0.55 8.37 8.08 3lb5A1 LEU 55 HA -0.02 0.15 0.52 -0.75 4.35 4.25 3lb5A1 LEU 55 HB2 -0.10 0.03 0.05 -0.04 1.64 1.57 3lb5A1 LEU 55 HB3 -0.03 0.01 0.00 -0.04 1.64 1.59 3lb5A1 LEU 55 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3lb5A1 LEU 55 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 3lb5A1 LEU 55 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 3lb5A1 LEU 56 H 0.00 -0.00 -0.15 -0.55 8.37 7.67 3lb5A1 LEU 56 HA 0.00 0.16 0.17 -0.75 4.35 3.93 3lb5A1 LEU 56 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.55 3lb5A1 LEU 56 HB3 0.01 0.09 0.03 -0.04 1.64 1.73 3lb5A1 LEU 56 HG 0.01 -0.16 0.04 -0.04 1.64 1.49 3lb5A1 LEU 56 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 3lb5A1 LEU 56 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 3lb5A1 ASP 57 H 0.00 -0.10 -0.35 -0.55 8.40 7.41 3lb5A1 ASP 57 HA -0.01 0.29 0.85 -0.75 4.63 5.02 3lb5A1 ASP 57 HB2 -0.00 0.06 0.11 -0.04 2.71 2.85 3lb5A1 ASP 57 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 3lb5A1 ALA 58 H -0.03 0.13 -0.29 -0.55 8.40 7.67 3lb5A1 ALA 58 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 3lb5A1 ALA 58 HB3 -0.05 0.05 0.03 -0.04 1.41 1.41 3lb5A1 ASP 59 H -0.07 0.10 0.15 -0.55 8.40 8.03 3lb5A1 ASP 59 HA -0.05 0.12 0.55 -0.75 4.63 4.49 3lb5A1 ASP 59 HB2 -0.07 -0.07 0.11 -0.04 2.71 2.64 3lb5A1 ASP 59 HB3 -0.07 -0.07 0.08 -0.04 2.70 2.60 3lb5A1 THR 60 H -0.08 0.18 0.17 -0.55 8.28 8.00 3lb5A1 THR 60 HA -0.17 0.15 0.37 -0.75 4.39 3.99 3lb5A1 THR 60 HB -0.09 -0.03 0.12 -0.04 4.32 4.28 3lb5A1 THR 60 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 3lb5A1 GLU 61 H -0.17 0.10 -0.11 -0.55 8.60 7.87 3lb5A1 GLU 61 HA -0.57 0.09 0.35 -0.75 4.29 3.40 3lb5A1 THR 62 H -0.17 0.16 -0.54 -0.55 8.28 7.18 3lb5A1 THR 62 HA -0.07 0.05 0.44 -0.75 4.39 4.05 3lb5A1 THR 62 HB -0.09 0.24 0.05 -0.04 4.32 4.48 3lb5A1 THR 62 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 3lb5A1 LEU 63 H -0.32 0.52 -0.30 -0.55 8.37 7.73 3lb5A1 LEU 63 HA -0.04 0.01 0.24 -0.75 4.35 3.80 3lb5A1 LEU 63 HB2 -0.28 0.15 0.10 -0.04 1.64 1.57 3lb5A1 LEU 63 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3lb5A1 LEU 63 HG -0.12 0.13 0.02 -0.04 1.64 1.62 3lb5A1 LEU 63 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3lb5A1 LEU 63 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3lb5A1 PHE 64 H -0.44 0.30 -0.29 -0.55 8.34 7.35 3lb5A1 PHE 64 HA -0.03 0.04 0.39 -0.75 4.62 4.26 3lb5A1 PHE 64 HB2 -0.00 0.11 0.12 -0.04 3.15 3.33 3lb5A1 PHE 64 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.01 3lb5A1 PHE 64 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.17 3lb5A1 PHE 64 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 3lb5A1 PHE 64 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 3lb5A1 PRO 65 HA 0.06 0.06 0.47 -0.51 4.44 4.52 3lb5A1 PRO 65 HB2 0.05 -0.00 -0.10 -0.04 2.28 2.19 3lb5A1 PRO 65 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 3lb5A1 PRO 65 HG2 0.02 0.20 0.09 -0.04 2.03 2.29 3lb5A1 PRO 65 HG3 0.04 -0.00 0.06 -0.04 2.03 2.09 3lb5A1 PRO 65 HD2 0.02 0.23 0.04 -0.04 3.68 3.93 3lb5A1 PRO 65 HD3 0.14 0.07 0.10 -0.04 3.65 3.92 3lb5A1 VAL 66 H 0.01 0.36 -0.44 -0.55 8.24 7.61 3lb5A1 VAL 66 HA -0.01 0.03 0.31 -0.75 4.13 3.71 3lb5A1 VAL 66 HB -0.02 0.08 0.07 -0.04 2.12 2.20 3lb5A1 VAL 66 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.57 3lb5A1 VAL 66 HG23 0.05 0.04 -0.10 -0.04 0.95 0.90 3lb5A1 ILE 67 H -0.06 0.72 -0.00 -0.55 8.25 8.36 3lb5A1 ILE 67 HA -0.33 0.01 0.39 -0.75 4.18 3.50 3lb5A1 ILE 67 HB -0.11 0.03 0.10 -0.04 1.89 1.87 3lb5A1 ILE 67 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 3lb5A1 ILE 67 HG13 -0.10 -0.02 -0.01 -0.04 1.21 1.03 3lb5A1 ILE 67 HG23 0.04 0.03 0.01 -0.04 0.93 0.97 3lb5A1 ILE 67 HD13 -0.27 -0.01 -0.01 -0.04 0.88 0.55 3lb5A1 LYS 68 H -0.02 0.57 -0.18 -0.55 8.42 8.24 3lb5A1 LYS 68 HA -0.05 0.03 0.46 -0.75 4.32 4.00 3lb5A1 LYS 68 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.90 3lb5A1 LYS 68 HB3 0.00 0.08 0.13 -0.04 1.79 1.96 3lb5A1 LYS 68 HG2 -0.04 0.01 -0.28 -0.04 1.46 1.10 3lb5A1 LYS 68 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 3lb5A1 LYS 68 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 3lb5A1 LYS 68 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3lb5A1 LYS 68 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 3lb5A1 LYS 68 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3lb5A1 ALA 69 H -0.06 0.47 -0.31 -0.55 8.40 7.95 3lb5A1 ALA 69 HA -0.17 0.03 0.41 -0.75 4.34 3.86 3lb5A1 ALA 69 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 3lb5A1 VAL 70 H -0.16 0.56 -0.12 -0.55 8.24 7.98 3lb5A1 VAL 70 HA -0.11 0.02 0.37 -0.75 4.13 3.65 3lb5A1 VAL 70 HB -0.28 0.09 0.14 -0.04 2.12 2.02 3lb5A1 VAL 70 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 3lb5A1 VAL 70 HG23 -0.54 0.06 -0.04 -0.04 0.95 0.39 3lb5A1 GLN 71 H -0.11 0.54 -0.28 -0.55 8.47 8.07 3lb5A1 GLN 71 HA -0.07 0.01 0.39 -0.75 4.36 3.94 3lb5A1 GLN 71 HB2 -0.07 0.00 0.09 -0.04 2.15 2.13 3lb5A1 GLN 71 HB3 -0.07 0.15 0.15 -0.04 2.02 2.20 3lb5A1 GLN 71 HG2 -0.05 -0.00 -0.21 -0.04 2.40 2.10 3lb5A1 GLN 71 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.28 3lb5A1 GLN 71 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 3lb5A1 GLN 71 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 3lb5A1 LYS 72 H -0.12 0.48 -0.12 -0.55 8.42 8.11 3lb5A1 LYS 72 HA -0.10 0.02 0.35 -0.75 4.32 3.84 3lb5A1 LYS 72 HB2 -0.17 0.08 0.14 -0.04 1.87 1.88 3lb5A1 LYS 72 HB3 -0.26 0.03 0.15 -0.04 1.79 1.67 3lb5A1 LYS 72 HG2 -0.23 0.02 -0.06 -0.04 1.46 1.15 3lb5A1 LYS 72 HG3 -0.15 0.01 0.05 -0.04 1.46 1.32 3lb5A1 LYS 72 HD2 -0.26 -0.04 -0.03 -0.04 1.69 1.33 3lb5A1 LYS 72 HD3 -0.78 -0.05 -0.04 -0.04 1.68 0.77 3lb5A1 LYS 72 HE2 -0.29 -0.06 -0.02 -0.04 2.99 2.58 3lb5A1 LYS 72 HE3 -0.30 0.04 -0.02 -0.04 2.99 2.67 3lb5A1 ILE 73 H -0.11 0.65 -0.23 -0.55 8.25 8.01 3lb5A1 ILE 73 HA -0.05 0.04 0.39 -0.75 4.18 3.79 3lb5A1 ILE 73 HB -0.06 0.08 0.07 -0.04 1.89 1.93 3lb5A1 ILE 73 HG12 -0.13 0.12 -0.02 -0.04 1.49 1.42 3lb5A1 ILE 73 HG13 -0.02 -0.08 -0.11 -0.04 1.21 0.96 3lb5A1 ILE 73 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 3lb5A1 ILE 73 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3lb5A1 ALA 74 H -0.06 0.68 -0.10 -0.55 8.40 8.39 3lb5A1 ALA 74 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 3lb5A1 ALA 74 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 3lb5A1 LYS 75 H -0.04 0.55 -0.19 -0.55 8.42 8.19 3lb5A1 LYS 75 HA -0.01 -0.00 0.47 -0.75 4.32 4.02 3lb5A1 LYS 75 HB2 -0.04 0.15 0.15 -0.04 1.87 2.09 3lb5A1 LYS 75 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 3lb5A1 LYS 75 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 3lb5A1 LYS 75 HG3 -0.03 0.10 0.04 -0.04 1.46 1.52 3lb5A1 LYS 75 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 3lb5A1 LYS 75 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.60 3lb5A1 LYS 75 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 3lb5A1 LYS 75 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.97 3lb5A1 ALA 76 H -0.02 0.49 -0.09 -0.55 8.40 8.23 3lb5A1 ALA 76 HA 0.01 0.10 0.36 -0.75 4.34 4.06 3lb5A1 ALA 76 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 3lb5A1 VAL 77 H 0.03 0.75 -0.07 -0.55 8.24 8.40 3lb5A1 VAL 77 HA 0.20 0.01 0.46 -0.75 4.13 4.04 3lb5A1 VAL 77 HB 0.02 0.05 0.08 -0.04 2.12 2.23 3lb5A1 VAL 77 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 3lb5A1 VAL 77 HG23 0.04 0.01 0.03 -0.04 0.95 0.99 3lb5A1 LYS 78 H 0.03 0.55 -0.21 -0.55 8.42 8.24 3lb5A1 LYS 78 HA 0.06 -0.06 0.36 -0.75 4.32 3.93 3lb5A1 LYS 78 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 3lb5A1 LYS 78 HB3 0.02 0.13 0.11 -0.04 1.79 2.00 3lb5A1 LYS 78 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.27 3lb5A1 LYS 78 HG3 0.02 0.02 -0.06 -0.04 1.46 1.41 3lb5A1 LYS 78 HD2 0.00 -0.07 -0.15 -0.04 1.69 1.43 3lb5A1 LYS 78 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 3lb5A1 LYS 78 HE2 0.01 0.08 -0.36 -0.04 2.99 2.68 3lb5A1 LYS 78 HE3 -0.00 -0.09 -0.11 -0.04 2.99 2.75 3lb5A1 LYS 79 H 0.04 0.48 -0.22 -0.55 8.42 8.16 3lb5A1 LYS 79 HA 0.02 0.00 0.44 -0.75 4.32 4.03 3lb5A1 LYS 79 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 3lb5A1 LYS 79 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 3lb5A1 LYS 79 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 3lb5A1 LYS 79 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.40 3lb5A1 LYS 79 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 3lb5A1 LYS 79 HD3 -0.01 0.17 0.09 -0.04 1.68 1.89 3lb5A1 LYS 79 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3lb5A1 LYS 79 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3lb5A1 ALA 80 H 0.06 0.63 -0.09 -0.55 8.40 8.46 3lb5A1 ALA 80 HA -0.10 0.02 0.35 -0.75 4.34 3.85 3lb5A1 ALA 80 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.26 3lb5A1 PHE 81 H 0.21 0.36 -0.32 -0.55 8.34 8.04 3lb5A1 PHE 81 HA 0.00 0.14 0.79 -0.75 4.62 4.80 3lb5A1 PHE 81 HB2 0.00 0.07 -0.00 -0.04 3.15 3.18 3lb5A1 PHE 81 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 3lb5A1 PHE 81 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 3lb5A1 PHE 81 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.23 3lb5A1 PHE 81 HZ 0.02 -0.13 -0.03 -0.04 7.32 7.14 3lb5A1 GLN 82 H 0.06 0.24 -0.28 -0.55 8.47 7.94 3lb5A1 GLN 82 HA 0.04 0.07 0.37 -0.75 4.36 4.09 3lb5A1 GLN 82 HB2 0.03 0.05 -0.02 -0.04 2.15 2.17 3lb5A1 GLN 82 HB3 0.02 -0.08 0.14 -0.04 2.02 2.06 3lb5A1 GLN 82 HG2 -0.00 -0.10 -0.02 -0.04 2.40 2.24 3lb5A1 GLN 82 HG3 -0.00 0.20 0.02 -0.04 2.39 2.57 3lb5A1 GLN 82 HE21 -0.08 -0.02 -0.05 -0.04 6.97 6.77 3lb5A1 GLN 82 HE22 -0.05 0.08 -0.05 -0.04 7.69 7.63 3lb5A1 ALA 83 H 0.08 0.34 0.02 -0.55 8.40 8.29 3lb5A1 ALA 83 HA 0.05 0.06 0.38 -0.75 4.34 4.08 3lb5A1 ALA 83 HB3 0.03 -0.02 0.09 -0.04 1.41 1.48 3lb5A1 ASP 84 H 0.01 0.22 0.44 -0.55 8.40 8.52 3lb5A1 ASP 84 HA 0.01 0.12 0.69 -0.75 4.63 4.70 3lb5A1 ASP 84 HB2 0.00 -0.06 0.10 -0.04 2.71 2.71 3lb5A1 ASP 84 HB3 0.00 -0.04 0.08 -0.04 2.70 2.71 3lb5A1 GLY 85 H -0.00 0.42 0.07 -0.55 8.43 8.37 3lb5A1 GLY 85 HA2 -0.01 0.15 0.62 -0.51 4.01 4.27 3lb5A1 GLY 85 HA3 -0.01 -0.03 0.15 -0.51 4.01 3.61 3lb5A1 ILE 86 H -0.02 0.25 0.12 -0.55 8.25 8.05 3lb5A1 ILE 86 HA -0.04 0.27 0.69 -0.75 4.18 4.35 3lb5A1 ILE 86 HB -0.02 -0.04 0.02 -0.04 1.89 1.81 3lb5A1 ILE 86 HG12 -0.01 -0.07 -0.50 -0.04 1.49 0.86 3lb5A1 ILE 86 HG13 -0.01 0.11 -0.09 -0.04 1.21 1.17 3lb5A1 ILE 86 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.59 3lb5A1 ILE 86 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.73 3lb5A1 THR 87 H -0.06 0.71 0.19 -0.55 8.28 8.57 3lb5A1 THR 87 HA -0.03 0.14 0.93 -0.75 4.39 4.68 3lb5A1 THR 87 HB -0.08 -0.00 0.07 -0.04 4.32 4.26 3lb5A1 THR 87 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.96 3lb5A1 VAL 88 H -0.01 0.21 0.14 -0.55 8.24 8.03 3lb5A1 VAL 88 HA 0.01 0.48 1.01 -0.75 4.13 4.88 3lb5A1 VAL 88 HB 0.03 -0.04 0.11 -0.04 2.12 2.17 3lb5A1 VAL 88 HG13 0.15 0.00 -0.08 -0.04 0.97 1.00 3lb5A1 VAL 88 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 3lb5A1 MET 89 H -0.00 0.46 0.33 -0.55 8.47 8.71 3lb5A1 MET 89 HA -0.14 0.17 0.83 -0.75 4.52 4.62 3lb5A1 MET 89 HB2 -0.43 -0.05 -0.01 -0.04 2.15 1.62 3lb5A1 MET 89 HB3 -0.69 0.02 -0.00 -0.04 2.03 1.32 3lb5A1 MET 89 HG2 -0.08 0.11 -0.21 -0.04 2.63 2.41 3lb5A1 MET 89 HG3 -0.12 -0.03 -0.43 -0.04 2.56 1.93 3lb5A1 MET 89 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.97 3lb5A1 GLN 90 H -0.33 0.33 0.14 -0.55 8.47 8.07 3lb5A1 GLN 90 HA -0.54 0.21 0.84 -0.75 4.36 4.11 3lb5A1 GLN 90 HB2 -0.99 0.03 -0.13 -0.04 2.15 1.02 3lb5A1 GLN 90 HB3 -0.44 -0.03 0.08 -0.04 2.02 1.59 3lb5A1 GLN 90 HG2 -0.81 0.25 0.12 -0.04 2.40 1.92 3lb5A1 GLN 90 HG3 -1.78 -0.03 -0.07 -0.04 2.39 0.47 3lb5A1 GLN 90 HE21 -0.14 -0.30 -0.12 -0.04 6.97 6.37 3lb5A1 GLN 90 HE22 -0.29 0.10 0.01 -0.04 7.69 7.46 3lb5A1 PHE 91 H -0.29 0.25 0.20 -0.55 8.34 7.94 3lb5A1 PHE 91 HA -0.08 0.19 0.95 -0.75 4.62 4.92 3lb5A1 PHE 91 HB2 -0.09 -0.07 0.04 -0.04 3.15 2.98 3lb5A1 PHE 91 HB3 -0.06 0.06 -0.20 -0.04 3.06 2.82 3lb5A1 PHE 91 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.14 3lb5A1 PHE 91 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.16 3lb5A1 PHE 91 HZ -0.11 -0.00 -0.06 -0.04 7.32 7.11 3lb5A1 ASN 92 H 0.10 0.27 0.16 -0.55 8.53 8.51 3lb5A1 ASN 92 HA 0.04 0.14 1.05 -0.75 4.76 5.24 3lb5A1 ASN 92 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 3lb5A1 ASN 92 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 3lb5A1 ASN 92 HD21 -0.06 0.04 -0.14 -0.04 7.03 6.84 3lb5A1 ASN 92 HD22 0.01 0.09 -0.01 -0.04 7.74 7.79 3lb5A1 GLU 93 H 0.13 0.17 0.01 -0.55 8.60 8.37 3lb5A1 GLU 93 HA 0.32 0.09 0.32 -0.75 4.29 4.27 3lb5A1 GLU 93 HB2 0.06 0.15 0.27 -0.04 2.09 2.53 3lb5A1 GLU 93 HB3 0.08 -0.05 0.16 -0.04 1.99 2.14 3lb5A1 GLU 93 HG2 0.07 -0.08 -0.54 -0.04 2.34 1.75 3lb5A1 GLU 93 HG3 0.05 0.06 -0.07 -0.04 2.34 2.34 3lb5A1 ALA 94 H 0.16 0.17 0.13 -0.55 8.40 8.32 3lb5A1 ALA 94 HA 0.08 0.27 0.34 -0.75 4.34 4.27 3lb5A1 ALA 94 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3lb5A1 ALA 95 H 0.02 0.07 -0.14 -0.55 8.40 7.80 3lb5A1 ALA 95 HA -0.03 0.12 0.45 -0.75 4.34 4.13 3lb5A1 ALA 95 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3lb5A1 SER 96 H -0.03 0.33 -0.45 -0.55 8.46 7.77 3lb5A1 SER 96 HA -0.15 0.22 0.81 -0.75 4.49 4.61 3lb5A1 SER 96 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 3lb5A1 SER 96 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 3lb5A1 GLN 97 H -0.12 0.46 -0.39 -0.55 8.47 7.88 3lb5A1 GLN 97 HA -0.12 0.13 0.26 -0.75 4.36 3.88 3lb5A1 GLN 97 HB2 -0.63 0.15 -0.11 -0.04 2.15 1.52 3lb5A1 GLN 97 HB3 -0.23 -0.05 0.14 -0.04 2.02 1.84 3lb5A1 GLN 97 HG2 -0.17 -0.02 -0.06 -0.04 2.40 2.11 3lb5A1 GLN 97 HG3 -0.13 0.03 -0.01 -0.04 2.39 2.24 3lb5A1 GLN 97 HE21 -0.10 0.08 -0.03 -0.04 6.97 6.87 3lb5A1 GLN 97 HE22 -0.09 -0.03 -0.04 -0.04 7.69 7.49 3lb5A1 GLN 98 H -0.06 0.29 -0.53 -0.55 8.47 7.62 3lb5A1 GLN 98 HA 0.06 0.06 0.47 -0.75 4.36 4.21 3lb5A1 GLN 98 HB2 0.01 -0.03 -0.38 -0.04 2.15 1.70 3lb5A1 GLN 98 HB3 -0.13 -0.20 -0.29 -0.04 2.02 1.37 3lb5A1 GLN 98 HG2 -0.49 -0.01 -0.31 -0.04 2.40 1.55 3lb5A1 GLN 98 HG3 -0.06 0.06 0.05 -0.04 2.39 2.40 3lb5A1 GLN 98 HE21 0.07 0.32 0.12 -0.04 6.97 7.44 3lb5A1 GLN 98 HE22 -0.00 0.26 0.17 -0.04 7.69 8.08 3lb5A1 THR 99 H -0.01 0.05 0.16 -0.55 8.28 7.93 3lb5A1 THR 99 HA -0.08 0.24 0.98 -0.75 4.39 4.77 3lb5A1 THR 99 HB -0.02 -0.02 -0.03 -0.04 4.32 4.21 3lb5A1 THR 99 HG23 0.00 0.06 -0.18 -0.04 1.22 1.06 3lb5A1 VAL 100 H -0.10 0.09 0.16 -0.55 8.24 7.84 3lb5A1 VAL 100 HA -0.17 0.14 0.89 -0.75 4.13 4.23 3lb5A1 VAL 100 HB -0.61 0.06 0.18 -0.04 2.12 1.71 3lb5A1 VAL 100 HG13 -0.94 -0.03 -0.10 -0.04 0.97 -0.14 3lb5A1 VAL 100 HG23 -0.45 0.01 -0.00 -0.04 0.95 0.47 3lb5A1 TYR 101 H 0.12 0.15 0.04 -0.55 8.29 8.04 3lb5A1 TYR 101 HA 0.12 0.25 0.66 -0.75 4.56 4.84 3lb5A1 TYR 101 HB2 0.02 -0.02 0.18 -0.04 3.06 3.21 3lb5A1 TYR 101 HB3 0.08 -0.05 0.18 -0.04 2.98 3.15 3lb5A1 TYR 101 HD2 0.03 -0.00 -0.07 -0.04 7.15 7.07 3lb5A1 TYR 101 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.71 3lb5A1 HIS 102 H 0.24 0.48 -0.27 -0.55 8.41 8.31 3lb5A1 HIS 102 HA 0.37 0.27 0.62 -0.75 4.63 5.13 3lb5A1 HIS 102 HB2 0.31 -0.12 -0.09 -0.04 3.26 3.33 3lb5A1 HIS 102 HB3 0.36 -0.06 -0.04 -0.04 3.20 3.41 3lb5A1 HIS 102 HD2 0.32 0.17 -0.21 -0.04 6.97 7.21 3lb5A1 HIS 102 HE1 0.10 0.01 -0.30 -0.04 7.75 7.52 3lb5A1 LEU 103 H -0.19 0.29 -0.01 -0.55 8.37 7.92 3lb5A1 LEU 103 HA 0.05 -0.06 0.29 -0.75 4.35 3.88 3lb5A1 LEU 103 HB2 -0.05 -0.03 -0.11 -0.04 1.64 1.40 3lb5A1 LEU 103 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 3lb5A1 LEU 103 HG 0.13 0.07 -0.36 -0.04 1.64 1.44 3lb5A1 LEU 103 HD13 -0.14 -0.04 -0.21 -0.04 0.93 0.49 3lb5A1 LEU 103 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 3lb5A1 HIS 104 H -0.12 0.14 0.31 -0.55 8.41 8.19 3lb5A1 HIS 104 HA 0.13 0.32 0.73 -0.75 4.63 5.06 3lb5A1 HIS 104 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.24 3lb5A1 HIS 104 HB3 0.29 0.09 -0.07 -0.04 3.20 3.47 3lb5A1 HIS 104 HD2 -0.34 0.01 -0.12 -0.04 6.97 6.48 3lb5A1 HIS 104 HE1 -0.01 0.03 0.21 -0.04 7.75 7.93 3lb5A1 PHE 105 H 0.27 0.55 0.36 -0.55 8.34 8.97 3lb5A1 PHE 105 HA -0.15 0.22 1.14 -0.75 4.62 5.08 3lb5A1 PHE 105 HB2 -0.05 -0.03 0.15 -0.04 3.15 3.17 3lb5A1 PHE 105 HB3 -0.07 0.09 -0.01 -0.04 3.06 3.03 3lb5A1 PHE 105 HD2 -0.04 0.05 -0.11 -0.04 7.28 7.13 3lb5A1 PHE 105 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 3lb5A1 PHE 105 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 3lb5A1 HIS 106 H 0.02 0.73 0.43 -0.55 8.41 9.04 3lb5A1 HIS 106 HA 0.09 0.18 0.87 -0.75 4.63 5.01 3lb5A1 HIS 106 HB2 -0.16 -0.12 0.20 -0.04 3.26 3.15 3lb5A1 HIS 106 HB3 -0.08 0.03 -0.02 -0.04 3.20 3.08 3lb5A1 HIS 106 HD2 -0.51 -0.00 -0.12 -0.04 6.97 6.30 3lb5A1 HIS 106 HE1 0.23 -0.01 -0.05 -0.04 7.75 7.88 3lb5A1 ILE 107 H 0.07 0.74 0.35 -0.55 8.25 8.85 3lb5A1 ILE 107 HA -0.03 0.19 0.87 -0.75 4.18 4.46 3lb5A1 ILE 107 HB -0.01 0.00 0.17 -0.04 1.89 2.01 3lb5A1 ILE 107 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.38 3lb5A1 ILE 107 HG13 -0.00 0.05 -0.09 -0.04 1.21 1.13 3lb5A1 ILE 107 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 3lb5A1 ILE 107 HD13 -0.01 -0.05 -0.31 -0.04 0.88 0.48 3lb5A1 ILE 108 H -0.11 0.64 0.19 -0.55 8.25 8.42 3lb5A1 ILE 108 HA -0.26 0.15 0.84 -0.75 4.18 4.16 3lb5A1 ILE 108 HB -0.18 -0.04 0.09 -0.04 1.89 1.72 3lb5A1 ILE 108 HG12 -1.36 -0.04 -0.13 -0.04 1.49 -0.09 3lb5A1 ILE 108 HG13 -0.37 -0.07 -0.31 -0.04 1.21 0.42 3lb5A1 ILE 108 HG23 -0.19 0.04 -0.17 -0.04 0.93 0.57 3lb5A1 ILE 108 HD13 -0.26 -0.00 -0.09 -0.04 0.88 0.48 3lb5A1 PRO 109 HA -0.06 0.17 0.68 -0.51 4.44 4.72 3lb5A1 PRO 109 HB2 -0.09 0.02 -0.13 -0.04 2.28 2.05 3lb5A1 PRO 109 HB3 -0.08 0.04 -0.03 -0.04 2.02 1.91 3lb5A1 PRO 109 HG2 -0.22 0.01 -0.11 -0.04 2.03 1.66 3lb5A1 PRO 109 HG3 -0.42 0.15 -0.03 -0.04 2.03 1.70 3lb5A1 PRO 109 HD2 -0.16 -0.04 0.01 -0.04 3.68 3.45 3lb5A1 PRO 109 HD3 -0.15 0.23 -0.13 -0.04 3.65 3.56 3lb5A1 ARG 110 H -0.03 0.61 0.28 -0.55 8.46 8.76 3lb5A1 ARG 110 HA -0.03 0.20 0.83 -0.75 4.34 4.58 3lb5A1 ARG 110 HB2 -0.02 -0.15 -0.15 -0.04 1.90 1.54 3lb5A1 ARG 110 HB3 -0.02 0.05 -0.10 -0.04 1.80 1.69 3lb5A1 ARG 110 HG2 -0.05 0.07 -0.47 -0.04 1.67 1.19 3lb5A1 ARG 110 HG3 -0.03 -0.05 -0.29 -0.04 1.67 1.26 3lb5A1 ARG 110 HD2 -0.06 0.27 -0.40 -0.04 3.22 2.99 3lb5A1 ARG 110 HD3 -0.05 -0.08 -0.20 -0.04 3.22 2.85 3lb5A1 MET 111 H -0.01 0.30 0.15 -0.55 8.47 8.36 3lb5A1 MET 111 HA 0.01 0.02 0.93 -0.75 4.52 4.72 3lb5A1 MET 111 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 3lb5A1 MET 111 HB3 0.01 0.06 0.09 -0.04 2.03 2.15 3lb5A1 MET 111 HG2 0.00 -0.06 -0.26 -0.04 2.63 2.28 3lb5A1 MET 111 HG3 0.02 0.04 -0.03 -0.04 2.56 2.54 3lb5A1 MET 111 HE3 0.08 0.03 -0.09 -0.04 2.10 2.08 3lb5A1 GLU 112 H 0.00 0.15 0.14 -0.55 8.60 8.34 3lb5A1 GLU 112 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 3lb5A1 GLY 113 H -0.00 0.10 0.17 -0.55 8.43 8.15 3lb5A1 GLY 113 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 3lb5A1 GLY 113 HA3 0.00 0.08 0.29 -0.51 4.01 3.88 3lb5A1 ILE 114 H -0.00 0.52 -0.32 -0.55 8.25 7.90 3lb5A1 ILE 114 HA 0.00 0.12 1.00 -0.75 4.18 4.54 3lb5A1 ILE 114 HB -0.00 -0.03 0.11 -0.04 1.89 1.93 3lb5A1 ILE 114 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 3lb5A1 ILE 114 HG13 0.00 0.03 -0.07 -0.04 1.21 1.14 3lb5A1 ILE 114 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 3lb5A1 ILE 114 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 3lb5A1 GLU 115 H -0.00 0.15 0.11 -0.55 8.60 8.31 3lb5A1 GLU 115 HA -0.00 0.04 0.51 -0.75 4.29 4.09 3lb5A1 LEU 116 H -0.01 0.09 0.06 -0.55 8.37 7.97 3lb5A1 LEU 116 HA -0.01 0.27 0.46 -0.75 4.35 4.33 3lb5A1 LEU 116 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 3lb5A1 LEU 116 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 3lb5A1 LEU 116 HG -0.03 -0.01 -0.04 -0.04 1.64 1.52 3lb5A1 LEU 116 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3lb5A1 LEU 116 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 3lb5A1 ILE 123 HA 0.02 0.10 0.35 -0.75 4.18 3.89 3lb5A1 ILE 123 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 3lb5A1 ILE 123 HG12 0.01 -0.01 0.04 -0.04 1.49 1.50 3lb5A1 ILE 123 HG13 0.01 -0.04 0.01 -0.04 1.21 1.15 3lb5A1 ILE 123 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 3lb5A1 ILE 123 HD13 0.02 -0.00 0.02 -0.04 0.88 0.87 3lb5A1 THR 124 H 0.02 0.51 0.23 -0.55 8.28 8.48 3lb5A1 THR 124 HA 0.02 0.22 0.93 -0.75 4.39 4.80 3lb5A1 THR 124 HB 0.02 0.00 0.09 -0.04 4.32 4.39 3lb5A1 THR 124 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 3lb5A1 PRO 125 HA 0.02 0.06 0.46 -0.51 4.44 4.47 3lb5A1 PRO 125 HB2 0.02 -0.15 0.03 -0.04 2.28 2.14 3lb5A1 PRO 125 HB3 0.02 0.08 0.14 -0.04 2.02 2.21 3lb5A1 PRO 125 HG2 0.02 -0.03 0.13 -0.04 2.03 2.11 3lb5A1 PRO 125 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3lb5A1 PRO 125 HD2 0.02 0.17 0.32 -0.04 3.68 4.15 3lb5A1 PRO 125 HD3 0.02 0.25 0.16 -0.04 3.65 4.03 3lb5A1 THR 126 H 0.02 0.18 0.20 -0.55 8.28 8.12 3lb5A1 THR 126 HA 0.03 0.12 0.35 -0.75 4.39 4.13 3lb5A1 THR 126 HB 0.02 -0.02 0.09 -0.04 4.32 4.36 3lb5A1 THR 126 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 3lb5A1 GLU 127 H 0.02 0.09 -0.16 -0.55 8.60 8.01 3lb5A1 GLU 127 HA 0.02 0.09 0.42 -0.75 4.29 4.07 3lb5A1 GLU 127 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 3lb5A1 GLU 127 HB3 0.02 0.00 0.05 -0.04 1.99 2.01 3lb5A1 GLU 127 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 3lb5A1 GLU 127 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 3lb5A1 ILE 128 H 0.03 0.23 -0.23 -0.55 8.25 7.73 3lb5A1 ILE 128 HA 0.04 0.06 0.51 -0.75 4.18 4.03 3lb5A1 ILE 128 HB 0.03 0.15 0.07 -0.04 1.89 2.10 3lb5A1 ILE 128 HG12 0.03 0.02 0.02 -0.04 1.49 1.53 3lb5A1 ILE 128 HG13 0.03 -0.13 0.00 -0.04 1.21 1.07 3lb5A1 ILE 128 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 3lb5A1 ILE 128 HD13 0.02 0.02 0.04 -0.04 0.88 0.92 3lb5A1 LEU 129 H 0.04 0.40 -0.10 -0.55 8.37 8.16 3lb5A1 LEU 129 HA 0.06 0.03 0.46 -0.75 4.35 4.15 3lb5A1 LEU 129 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 3lb5A1 LEU 129 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 3lb5A1 LEU 129 HG 0.03 0.12 -0.12 -0.04 1.64 1.64 3lb5A1 LEU 129 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3lb5A1 LEU 129 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 3lb5A1 GLU 130 H 0.04 0.52 -0.26 -0.55 8.60 8.35 3lb5A1 GLU 130 HA 0.04 0.03 0.55 -0.75 4.29 4.15 3lb5A1 GLU 130 HB2 0.03 0.12 0.17 -0.04 2.09 2.37 3lb5A1 GLU 130 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.95 3lb5A1 GLU 130 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 3lb5A1 GLU 130 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 3lb5A1 GLU 131 H 0.04 0.49 -0.02 -0.55 8.60 8.57 3lb5A1 GLU 131 HA 0.02 0.01 0.51 -0.75 4.29 4.08 3lb5A1 GLU 131 HB2 0.05 0.16 0.23 -0.04 2.09 2.49 3lb5A1 GLU 131 HB3 0.03 -0.02 0.03 -0.04 1.99 2.00 3lb5A1 GLU 131 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 3lb5A1 GLU 131 HG3 0.03 0.15 0.12 -0.04 2.34 2.59 3lb5A1 ASN 132 H 0.09 0.42 -0.29 -0.55 8.53 8.21 3lb5A1 ASN 132 HA 0.19 0.06 0.33 -0.75 4.76 4.58 3lb5A1 ASN 132 HB2 0.15 0.08 0.17 -0.04 2.88 3.24 3lb5A1 ASN 132 HB3 0.38 -0.05 0.03 -0.04 2.79 3.12 3lb5A1 ASN 132 HD21 0.12 -0.01 -0.02 -0.04 7.03 7.08 3lb5A1 ASN 132 HD22 0.09 -0.05 0.00 -0.04 7.74 7.74 3lb5A1 ALA 133 H 0.09 0.56 -0.08 -0.55 8.40 8.42 3lb5A1 ALA 133 HA 0.10 -0.01 0.42 -0.75 4.34 4.10 3lb5A1 ALA 133 HB3 0.07 0.03 0.02 -0.04 1.41 1.48 3lb5A1 LYS 134 H 0.04 0.48 -0.28 -0.55 8.42 8.10 3lb5A1 LYS 134 HA 0.02 0.01 0.43 -0.75 4.32 4.03 3lb5A1 LYS 135 H -0.02 0.36 -0.15 -0.55 8.42 8.06 3lb5A1 LYS 135 HA -0.08 0.00 0.46 -0.75 4.32 3.95 3lb5A1 LYS 135 HB2 -0.23 0.17 0.15 -0.04 1.87 1.92 3lb5A1 LYS 135 HB3 -0.36 0.07 0.05 -0.04 1.79 1.50 3lb5A1 LYS 135 HG2 -0.17 -0.04 0.07 -0.04 1.46 1.28 3lb5A1 LYS 135 HG3 -0.11 0.03 0.10 -0.04 1.46 1.45 3lb5A1 LYS 135 HD2 -0.16 -0.09 -0.01 -0.04 1.69 1.39 3lb5A1 LYS 135 HD3 -0.30 -0.04 -0.01 -0.04 1.68 1.28 3lb5A1 LYS 135 HE2 -1.17 0.09 -0.02 -0.04 2.99 1.85 3lb5A1 LYS 135 HE3 -0.36 0.02 0.08 -0.04 2.99 2.68 3lb5A1 ILE 136 H 0.06 0.37 -0.19 -0.55 8.25 7.95 3lb5A1 ILE 136 HA 0.07 0.08 0.33 -0.75 4.18 3.91 3lb5A1 ILE 136 HB 0.10 0.06 0.12 -0.04 1.89 2.13 3lb5A1 ILE 136 HG12 0.23 -0.03 -0.05 -0.04 1.49 1.61 3lb5A1 ILE 136 HG13 0.34 0.06 0.01 -0.04 1.21 1.59 3lb5A1 ILE 136 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.75 3lb5A1 ILE 136 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.89 3lb5A1 ARG 137 H 0.04 0.64 -0.05 -0.55 8.46 8.54 3lb5A1 ARG 137 HA 0.05 0.04 0.43 -0.75 4.34 4.11 3lb5A1 ARG 137 HB2 0.03 0.11 0.21 -0.04 1.90 2.21 3lb5A1 ARG 137 HB3 0.03 -0.09 0.06 -0.04 1.80 1.77 3lb5A1 ARG 137 HG2 0.06 0.11 0.19 -0.04 1.67 1.99 3lb5A1 ARG 137 HG3 0.05 0.23 0.15 -0.04 1.67 2.06 3lb5A1 ARG 137 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 3lb5A1 ARG 137 HD3 0.04 -0.06 0.03 -0.04 3.22 3.18 3lb5A1 ALA 138 H 0.00 0.51 -0.21 -0.55 8.40 8.16 3lb5A1 ALA 138 HA 0.00 -0.02 0.42 -0.75 4.34 3.98 3lb5A1 ALA 138 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3lb5A1 ALA 139 H 0.00 0.39 -0.39 -0.55 8.40 7.85 3lb5A1 ALA 139 HA -0.01 0.05 0.45 -0.75 4.34 4.07 3lb5A1 ALA 139 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3lb5A1 LEU 140 H 0.01 0.36 -0.43 -0.55 8.37 7.77 3lb5A1 LEU 140 HA -0.02 0.04 0.37 -0.75 4.35 3.99 3lb5A1 LEU 140 HB2 0.03 0.26 0.13 -0.04 1.64 2.03 3lb5A1 LEU 140 HB3 0.02 -0.12 0.07 -0.04 1.64 1.57 3lb5A1 LEU 140 HG 0.02 0.21 -0.02 -0.04 1.64 1.80 3lb5A1 LEU 140 HD13 0.12 -0.03 0.03 -0.04 0.93 1.00 3lb5A1 LEU 140 HD23 -0.09 -0.04 -0.08 -0.04 0.89 0.64