============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 -9.189 7.912 3.864 -99.200 -91.000 HIS 42 0.900 7.922 3.225 -6.204 -99.200 -91.000 TYR 66 0.840 -2.303 -9.035 7.241 -99.200 -91.000 HIS 67 0.900 -8.094 -5.283 1.443 -99.200 -91.000 HIS 70 0.900 -6.697 -11.246 6.308 -99.200 -91.000 PHE 80 1.000 -1.049 -4.348 -8.087 -99.200 -91.000 HIS 86 0.900 -11.435 -13.104 -9.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f81A9 SER 1 H 0.01 0.00 0.09 -0.55 8.46 8.01 1f81A9 SER 1 HA 0.01 0.05 0.20 -0.75 4.49 3.99 1f81A9 SER 1 HB2 0.01 -0.09 0.00 -0.04 3.95 3.82 1f81A9 SER 1 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1f81A9 PRO 2 HA 0.01 0.11 0.36 -0.51 4.44 4.41 1f81A9 PRO 2 HB2 0.01 0.08 0.02 -0.04 2.28 2.34 1f81A9 PRO 2 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1f81A9 PRO 2 HG2 0.01 -0.04 0.14 -0.04 2.03 2.09 1f81A9 PRO 2 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1f81A9 PRO 2 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 1f81A9 PRO 2 HD3 0.01 0.19 0.16 -0.04 3.65 3.96 1f81A9 GLN 3 H 0.01 0.16 -0.05 -0.55 8.47 8.05 1f81A9 GLN 3 HA 0.03 0.09 0.38 -0.75 4.36 4.10 1f81A9 GLN 3 HB2 0.02 -0.07 0.09 -0.04 2.15 2.14 1f81A9 GLN 3 HB3 0.03 0.08 -0.01 -0.04 2.02 2.08 1f81A9 GLN 3 HG2 0.02 -0.04 0.08 -0.04 2.40 2.41 1f81A9 GLN 3 HG3 0.02 0.06 0.03 -0.04 2.39 2.46 1f81A9 GLN 3 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 1f81A9 GLN 3 HE22 0.02 0.05 -0.00 -0.04 7.69 7.72 1f81A9 GLU 4 H 0.02 0.06 -0.25 -0.55 8.60 7.88 1f81A9 GLU 4 HA 0.03 0.05 0.37 -0.75 4.29 3.99 1f81A9 GLU 4 HB2 0.01 0.04 0.09 -0.04 2.09 2.20 1f81A9 GLU 4 HB3 0.01 0.04 -0.02 -0.04 1.99 1.99 1f81A9 GLU 4 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1f81A9 GLU 4 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1f81A9 SER 5 H 0.01 0.65 -0.08 -0.55 8.46 8.50 1f81A9 SER 5 HA 0.01 -0.02 0.36 -0.75 4.49 4.09 1f81A9 SER 5 HB2 0.01 0.07 0.16 -0.04 3.95 4.14 1f81A9 SER 5 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 1f81A9 ARG 6 H 0.01 0.69 -0.11 -0.55 8.46 8.50 1f81A9 ARG 6 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1f81A9 ARG 6 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1f81A9 ARG 6 HB3 0.03 0.06 0.17 -0.04 1.80 2.02 1f81A9 ARG 6 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1f81A9 ARG 6 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1f81A9 ARG 6 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1f81A9 ARG 6 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1f81A9 ARG 7 H 0.04 0.71 0.08 -0.55 8.46 8.74 1f81A9 ARG 7 HA 0.10 0.00 0.38 -0.75 4.34 4.07 1f81A9 ARG 7 HB2 0.08 0.05 0.17 -0.04 1.90 2.16 1f81A9 ARG 7 HB3 0.17 -0.02 0.04 -0.04 1.80 1.95 1f81A9 ARG 7 HG2 0.23 -0.00 0.04 -0.04 1.67 1.89 1f81A9 ARG 7 HG3 0.10 0.03 0.11 -0.04 1.67 1.87 1f81A9 ARG 7 HD2 0.06 -0.06 -0.24 -0.04 3.22 2.93 1f81A9 ARG 7 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 1f81A9 LEU 8 H 0.03 0.77 -0.11 -0.55 8.37 8.52 1f81A9 LEU 8 HA 0.04 -0.01 0.45 -0.75 4.35 4.07 1f81A9 LEU 8 HB2 0.01 0.12 0.13 -0.04 1.64 1.87 1f81A9 LEU 8 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1f81A9 LEU 8 HG 0.03 0.03 0.07 -0.04 1.64 1.72 1f81A9 LEU 8 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.74 1f81A9 LEU 8 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1f81A9 SER 9 H -0.01 0.70 -0.04 -0.55 8.46 8.57 1f81A9 SER 9 HA -0.02 -0.04 0.42 -0.75 4.49 4.09 1f81A9 SER 9 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 1f81A9 SER 9 HB3 -0.01 0.10 0.17 -0.04 3.93 4.15 1f81A9 ILE 10 H -0.08 0.73 -0.10 -0.55 8.25 8.26 1f81A9 ILE 10 HA -0.15 -0.02 0.43 -0.75 4.18 3.69 1f81A9 ILE 10 HB -0.38 0.15 0.19 -0.04 1.89 1.80 1f81A9 ILE 10 HG12 -0.21 -0.05 0.01 -0.04 1.49 1.21 1f81A9 ILE 10 HG13 -0.14 0.07 0.05 -0.04 1.21 1.15 1f81A9 ILE 10 HG23 -1.01 -0.01 -0.08 -0.04 0.93 -0.21 1f81A9 ILE 10 HD13 -0.19 -0.02 -0.09 -0.04 0.88 0.54 1f81A9 GLN 11 H -0.04 0.72 -0.02 -0.55 8.47 8.59 1f81A9 GLN 11 HA 0.09 -0.00 0.37 -0.75 4.36 4.07 1f81A9 GLN 11 HB2 0.06 0.10 0.24 -0.04 2.15 2.50 1f81A9 GLN 11 HB3 0.09 -0.06 0.04 -0.04 2.02 2.05 1f81A9 GLN 11 HG2 0.26 -0.03 0.03 -0.04 2.40 2.62 1f81A9 GLN 11 HG3 0.27 0.05 0.10 -0.04 2.39 2.76 1f81A9 GLN 11 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.97 1f81A9 GLN 11 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 1f81A9 ARG 12 H 0.00 0.76 -0.08 -0.55 8.46 8.59 1f81A9 ARG 12 HA 0.02 -0.03 0.45 -0.75 4.34 4.02 1f81A9 ARG 12 HB2 -0.01 0.17 0.20 -0.04 1.90 2.22 1f81A9 ARG 12 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.71 1f81A9 ARG 12 HG2 0.01 0.15 0.06 -0.04 1.67 1.85 1f81A9 ARG 12 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1f81A9 ARG 12 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1f81A9 ARG 12 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1f81A9 CYS 13 H -0.02 0.68 -0.11 -0.55 8.50 8.50 1f81A9 CYS 13 HA -0.01 -0.07 0.44 -0.75 4.58 4.19 1f81A9 CYS 13 HB2 -0.05 0.17 0.24 -0.04 2.97 3.29 1f81A9 CYS 13 HB3 -0.02 -0.08 0.05 -0.04 2.97 2.87 1f81A9 ILE 14 H 0.00 0.70 -0.11 -0.55 8.25 8.29 1f81A9 ILE 14 HA 0.03 -0.04 0.42 -0.75 4.18 3.84 1f81A9 ILE 14 HB 0.12 0.15 0.20 -0.04 1.89 2.32 1f81A9 ILE 14 HG12 0.11 -0.02 -0.00 -0.04 1.49 1.53 1f81A9 ILE 14 HG13 -0.01 0.16 0.02 -0.04 1.21 1.35 1f81A9 ILE 14 HG23 0.26 -0.02 -0.07 -0.04 0.93 1.05 1f81A9 ILE 14 HD13 0.23 -0.02 -0.11 -0.04 0.88 0.94 1f81A9 GLN 15 H 0.05 0.66 -0.06 -0.55 8.47 8.57 1f81A9 GLN 15 HA 0.06 -0.01 0.44 -0.75 4.36 4.10 1f81A9 GLN 15 HB2 0.03 0.14 0.20 -0.04 2.15 2.48 1f81A9 GLN 15 HB3 0.04 -0.07 0.05 -0.04 2.02 1.99 1f81A9 GLN 15 HG2 0.06 -0.04 0.04 -0.04 2.40 2.42 1f81A9 GLN 15 HG3 0.06 0.21 0.06 -0.04 2.39 2.67 1f81A9 GLN 15 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1f81A9 GLN 15 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1f81A9 SER 16 H 0.01 0.63 -0.13 -0.55 8.46 8.43 1f81A9 SER 16 HA 0.01 -0.07 0.37 -0.75 4.49 4.04 1f81A9 SER 16 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1f81A9 SER 16 HB3 -0.00 0.17 0.14 -0.04 3.93 4.20 1f81A9 LEU 17 H 0.01 0.70 -0.09 -0.55 8.37 8.45 1f81A9 LEU 17 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 1f81A9 LEU 17 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.67 1f81A9 LEU 17 HB3 -0.03 0.13 0.24 -0.04 1.64 1.94 1f81A9 LEU 17 HG -0.10 -0.02 -0.29 -0.04 1.64 1.19 1f81A9 LEU 17 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1f81A9 LEU 17 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 1f81A9 VAL 18 H -0.02 0.78 0.05 -0.55 8.24 8.51 1f81A9 VAL 18 HA -0.08 -0.05 0.37 -0.75 4.13 3.62 1f81A9 VAL 18 HB 0.03 0.12 0.19 -0.04 2.12 2.42 1f81A9 VAL 18 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1f81A9 VAL 18 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.87 1f81A9 HIS 19 H 0.11 0.69 -0.19 -0.55 8.41 8.48 1f81A9 HIS 19 HA -0.01 -0.02 0.44 -0.75 4.63 4.30 1f81A9 HIS 19 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 1f81A9 HIS 19 HB3 -0.01 0.13 0.22 -0.04 3.20 3.50 1f81A9 HIS 19 HD2 -0.01 0.07 -0.15 -0.04 6.97 6.84 1f81A9 HIS 19 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1f81A9 ALA 20 H 0.16 0.71 0.02 -0.55 8.40 8.75 1f81A9 ALA 20 HA 0.09 -0.05 0.37 -0.75 4.34 4.00 1f81A9 ALA 20 HB3 0.06 -0.01 0.17 -0.04 1.41 1.59 1f81A9 CYS 21 H -0.03 0.68 -0.20 -0.55 8.50 8.40 1f81A9 CYS 21 HA -0.05 0.01 0.32 -0.75 4.58 4.11 1f81A9 CYS 21 HB2 -0.06 0.08 0.04 -0.04 2.97 2.99 1f81A9 CYS 21 HB3 -0.06 -0.05 -0.18 -0.04 2.97 2.63 1f81A9 GLN 22 H -0.09 0.42 -0.20 -0.55 8.47 8.06 1f81A9 GLN 22 HA -0.06 0.04 0.60 -0.75 4.36 4.18 1f81A9 GLN 22 HB2 -0.13 0.14 0.20 -0.04 2.15 2.31 1f81A9 GLN 22 HB3 -0.08 -0.09 0.06 -0.04 2.02 1.86 1f81A9 GLN 22 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.32 1f81A9 GLN 22 HG3 -0.05 0.01 0.04 -0.04 2.39 2.34 1f81A9 GLN 22 HE21 -0.04 0.55 -0.08 -0.04 6.97 7.36 1f81A9 GLN 22 HE22 -0.01 -0.11 -0.08 -0.04 7.69 7.45 1f81A9 CYS 23 H -0.19 0.66 -0.00 -0.55 8.50 8.42 1f81A9 CYS 23 HA -0.14 -0.03 0.40 -0.75 4.58 4.06 1f81A9 CYS 23 HB2 -0.63 0.01 0.03 -0.04 2.97 2.34 1f81A9 CYS 23 HB3 -0.10 0.06 0.20 -0.04 2.97 3.09 1f81A9 ARG 24 H -0.05 0.49 0.20 -0.55 8.46 8.55 1f81A9 ARG 24 HA -0.03 0.14 0.44 -0.75 4.34 4.14 1f81A9 ARG 24 HB2 -0.03 -0.01 0.19 -0.04 1.90 2.01 1f81A9 ARG 24 HB3 -0.02 -0.07 0.15 -0.04 1.80 1.82 1f81A9 ARG 24 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.52 1f81A9 ARG 24 HG3 -0.04 0.16 -0.20 -0.04 1.67 1.54 1f81A9 ARG 24 HD2 -0.03 -0.05 0.08 -0.04 3.22 3.18 1f81A9 ARG 24 HD3 -0.03 -0.09 0.04 -0.04 3.22 3.10 1f81A9 ASN 25 H -0.01 0.78 -0.53 -0.55 8.53 8.22 1f81A9 ASN 25 HA -0.00 0.13 0.78 -0.75 4.76 4.92 1f81A9 ASN 25 HB2 -0.00 0.06 -0.10 -0.04 2.88 2.80 1f81A9 ASN 25 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 1f81A9 ASN 25 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 1f81A9 ASN 25 HD22 0.02 0.13 -0.36 -0.04 7.74 7.49 1f81A9 ALA 26 H -0.00 0.22 0.04 -0.55 8.40 8.12 1f81A9 ALA 26 HA 0.01 0.14 0.39 -0.75 4.34 4.12 1f81A9 ALA 26 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 1f81A9 ASN 27 H 0.01 -0.01 -0.66 -0.55 8.53 7.32 1f81A9 ASN 27 HA 0.01 0.23 0.69 -0.75 4.76 4.94 1f81A9 ASN 27 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1f81A9 ASN 27 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 1f81A9 ASN 27 HD21 0.01 0.48 -0.38 -0.04 7.03 7.09 1f81A9 ASN 27 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.54 1f81A9 CYS 28 H 0.02 0.32 -0.20 -0.55 8.50 8.10 1f81A9 CYS 28 HA 0.03 0.01 0.53 -0.75 4.58 4.40 1f81A9 CYS 28 HB2 0.07 0.09 0.11 -0.04 2.97 3.20 1f81A9 CYS 28 HB3 0.06 0.05 0.02 -0.04 2.97 3.06 1f81A9 SER 29 H 0.02 0.07 0.16 -0.55 8.46 8.17 1f81A9 SER 29 HA 0.00 0.14 0.38 -0.75 4.49 4.26 1f81A9 SER 29 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 1f81A9 SER 29 HB3 0.00 0.07 0.12 -0.04 3.93 4.09 1f81A9 LEU 30 H -0.02 0.04 0.02 -0.55 8.37 7.87 1f81A9 LEU 30 HA -0.05 0.09 0.35 -0.75 4.35 3.98 1f81A9 LEU 30 HB2 -0.09 0.05 0.11 -0.04 1.64 1.67 1f81A9 LEU 30 HB3 -0.13 -0.26 0.08 -0.04 1.64 1.28 1f81A9 LEU 30 HG -0.11 0.03 0.10 -0.04 1.64 1.61 1f81A9 LEU 30 HD13 -0.58 0.02 0.03 -0.04 0.93 0.37 1f81A9 LEU 30 HD23 -0.13 0.01 0.04 -0.04 0.89 0.77 1f81A9 PRO 31 HA -0.01 0.17 0.45 -0.51 4.44 4.54 1f81A9 PRO 31 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.28 1f81A9 PRO 31 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1f81A9 PRO 31 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1f81A9 PRO 31 HG3 -0.01 0.14 0.13 -0.04 2.03 2.25 1f81A9 PRO 31 HD2 -0.03 0.01 0.22 -0.04 3.68 3.83 1f81A9 PRO 31 HD3 -0.02 0.20 0.08 -0.04 3.65 3.87 1f81A9 SER 32 H -0.04 0.13 -0.19 -0.55 8.46 7.82 1f81A9 SER 32 HA -0.02 0.08 0.38 -0.75 4.49 4.18 1f81A9 SER 32 HB2 -0.06 0.02 0.01 -0.04 3.95 3.88 1f81A9 SER 32 HB3 -0.03 0.06 0.05 -0.04 3.93 3.97 1f81A9 CYS 33 H -0.05 0.12 -0.33 -0.55 8.50 7.70 1f81A9 CYS 33 HA 0.05 0.11 0.44 -0.75 4.58 4.43 1f81A9 CYS 33 HB2 -0.02 -0.06 0.10 -0.04 2.97 2.95 1f81A9 CYS 33 HB3 0.02 0.12 0.10 -0.04 2.97 3.16 1f81A9 GLN 34 H 0.01 0.57 -0.11 -0.55 8.47 8.39 1f81A9 GLN 34 HA 0.02 0.05 0.36 -0.75 4.36 4.04 1f81A9 GLN 34 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 1f81A9 GLN 34 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 1f81A9 GLN 34 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.33 1f81A9 GLN 34 HG3 0.01 0.12 -0.17 -0.04 2.39 2.30 1f81A9 GLN 34 HE21 0.01 0.60 0.04 -0.04 6.97 7.58 1f81A9 GLN 34 HE22 0.00 -0.14 -0.00 -0.04 7.69 7.51 1f81A9 LYS 35 H 0.00 0.70 -0.11 -0.55 8.42 8.46 1f81A9 LYS 35 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 1f81A9 LYS 35 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 1f81A9 LYS 35 HB3 -0.00 0.07 0.18 -0.04 1.79 1.99 1f81A9 LYS 35 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1f81A9 LYS 35 HG3 -0.00 0.00 -0.18 -0.04 1.46 1.23 1f81A9 LYS 35 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.66 1f81A9 LYS 35 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 1f81A9 LYS 35 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1f81A9 LYS 35 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1f81A9 MET 36 H 0.01 0.65 -0.14 -0.55 8.47 8.45 1f81A9 MET 36 HA 0.01 -0.05 0.43 -0.75 4.52 4.15 1f81A9 MET 36 HB2 0.02 0.15 0.16 -0.04 2.15 2.45 1f81A9 MET 36 HB3 0.01 -0.05 0.02 -0.04 2.03 1.98 1f81A9 MET 36 HG2 0.00 0.07 0.05 -0.04 2.63 2.72 1f81A9 MET 36 HG3 0.01 -0.06 -0.26 -0.04 2.56 2.20 1f81A9 MET 36 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1f81A9 LYS 37 H 0.02 0.67 -0.13 -0.55 8.42 8.43 1f81A9 LYS 37 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 1f81A9 LYS 37 HB2 0.02 0.13 0.20 -0.04 1.87 2.17 1f81A9 LYS 37 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1f81A9 LYS 37 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 1f81A9 LYS 37 HG3 0.03 0.11 0.05 -0.04 1.46 1.61 1f81A9 LYS 37 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1f81A9 LYS 37 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 1f81A9 LYS 37 HE2 0.03 -0.07 0.09 -0.04 2.99 2.99 1f81A9 LYS 37 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1f81A9 ARG 38 H 0.02 0.72 -0.07 -0.55 8.46 8.57 1f81A9 ARG 38 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1f81A9 ARG 38 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 1f81A9 ARG 38 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 1f81A9 ARG 38 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1f81A9 ARG 38 HG3 0.02 0.22 0.01 -0.04 1.67 1.87 1f81A9 ARG 38 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 1f81A9 ARG 38 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 1f81A9 VAL 39 H 0.03 0.72 -0.05 -0.55 8.24 8.39 1f81A9 VAL 39 HA 0.10 -0.06 0.40 -0.75 4.13 3.81 1f81A9 VAL 39 HB 0.03 0.13 0.17 -0.04 2.12 2.42 1f81A9 VAL 39 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 1f81A9 VAL 39 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1f81A9 VAL 40 H 0.04 0.77 -0.06 -0.55 8.24 8.44 1f81A9 VAL 40 HA 0.06 -0.03 0.43 -0.75 4.13 3.83 1f81A9 VAL 40 HB 0.00 0.12 0.19 -0.04 2.12 2.40 1f81A9 VAL 40 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 1f81A9 VAL 40 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1f81A9 GLN 41 H 0.03 0.75 0.00 -0.55 8.47 8.70 1f81A9 GLN 41 HA -0.01 -0.01 0.41 -0.75 4.36 4.00 1f81A9 GLN 41 HB2 0.02 0.18 0.18 -0.04 2.15 2.50 1f81A9 GLN 41 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 1f81A9 GLN 41 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1f81A9 GLN 41 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1f81A9 GLN 41 HE21 0.01 0.45 0.17 -0.04 6.97 7.55 1f81A9 GLN 41 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1f81A9 HIS 42 H 0.10 0.72 -0.14 -0.55 8.41 8.55 1f81A9 HIS 42 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 1f81A9 HIS 42 HB2 0.01 0.01 0.10 -0.04 3.26 3.34 1f81A9 HIS 42 HB3 0.02 0.12 0.20 -0.04 3.20 3.49 1f81A9 HIS 42 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1f81A9 HIS 42 HE1 0.01 -0.09 -0.04 -0.04 7.75 7.59 1f81A9 THR 43 H 0.11 0.70 -0.14 -0.55 8.28 8.40 1f81A9 THR 43 HA 0.00 -0.10 0.37 -0.75 4.39 3.92 1f81A9 THR 43 HB 0.14 0.15 0.18 -0.04 4.32 4.75 1f81A9 THR 43 HG23 0.18 -0.03 -0.06 -0.04 1.22 1.28 1f81A9 LYS 44 H 0.02 0.69 -0.06 -0.55 8.42 8.52 1f81A9 LYS 44 HA 0.05 -0.04 0.32 -0.75 4.32 3.90 1f81A9 LYS 44 HB2 -0.01 0.04 0.09 -0.04 1.87 1.96 1f81A9 LYS 44 HB3 -0.02 0.07 0.15 -0.04 1.79 1.95 1f81A9 LYS 44 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1f81A9 LYS 44 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1f81A9 LYS 44 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 1f81A9 LYS 44 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1f81A9 LYS 44 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.86 1f81A9 LYS 44 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1f81A9 GLY 45 H -0.08 0.64 -0.14 -0.55 8.43 8.31 1f81A9 GLY 45 HA2 -0.04 -0.01 0.44 -0.51 4.01 3.89 1f81A9 GLY 45 HA3 -0.08 -0.00 0.31 -0.51 4.01 3.72 1f81A9 CYS 46 H -0.24 0.74 -0.03 -0.55 8.50 8.43 1f81A9 CYS 46 HA -0.09 -0.03 0.48 -0.75 4.58 4.18 1f81A9 CYS 46 HB2 -0.60 0.05 0.14 -0.04 2.97 2.52 1f81A9 CYS 46 HB3 -0.24 0.06 0.24 -0.04 2.97 2.99 1f81A9 LYS 47 H -0.03 0.55 0.40 -0.55 8.42 8.79 1f81A9 LYS 47 HA -0.00 0.12 0.27 -0.75 4.32 3.96 1f81A9 LYS 47 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 1f81A9 LYS 47 HB3 -0.01 0.13 0.18 -0.04 1.79 2.05 1f81A9 LYS 47 HG2 -0.01 -0.01 0.17 -0.04 1.46 1.57 1f81A9 LYS 47 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.31 1f81A9 LYS 47 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1f81A9 LYS 47 HD3 -0.00 0.05 0.07 -0.04 1.68 1.76 1f81A9 LYS 47 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1f81A9 LYS 47 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1f81A9 ARG 48 H -0.00 0.04 -0.52 -0.55 8.46 7.42 1f81A9 ARG 48 HA 0.00 0.02 0.39 -0.75 4.34 3.99 1f81A9 ARG 48 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 1f81A9 ARG 48 HB3 0.02 -0.03 -0.05 -0.04 1.80 1.69 1f81A9 ARG 48 HG2 0.01 0.01 0.05 -0.04 1.67 1.69 1f81A9 ARG 48 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1f81A9 ARG 48 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1f81A9 ARG 48 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 1f81A9 LYS 49 H 0.01 0.58 -0.12 -0.55 8.42 8.34 1f81A9 LYS 49 HA 0.02 0.01 0.31 -0.75 4.32 3.90 1f81A9 LYS 49 HB2 -0.02 0.05 -0.04 -0.04 1.87 1.81 1f81A9 LYS 49 HB3 -0.05 -0.06 0.12 -0.04 1.79 1.76 1f81A9 LYS 49 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1f81A9 LYS 49 HG3 0.01 0.10 -0.13 -0.04 1.46 1.39 1f81A9 LYS 49 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1f81A9 LYS 49 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.47 1f81A9 LYS 49 HE2 0.15 -0.09 -0.06 -0.04 2.99 2.94 1f81A9 LYS 49 HE3 0.15 -0.03 -0.21 -0.04 2.99 2.86 1f81A9 THR 50 H -0.05 0.20 0.16 -0.55 8.28 8.05 1f81A9 THR 50 HA -0.02 0.05 0.50 -0.75 4.39 4.16 1f81A9 THR 50 HB -0.04 0.05 0.08 -0.04 4.32 4.38 1f81A9 THR 50 HG23 -0.05 -0.00 -0.04 -0.04 1.22 1.08 1f81A9 ASN 51 H -0.01 0.49 -0.09 -0.55 8.53 8.37 1f81A9 ASN 51 HA -0.01 0.10 0.63 -0.75 4.76 4.73 1f81A9 ASN 51 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.90 1f81A9 ASN 51 HB3 -0.01 0.16 0.23 -0.04 2.79 3.14 1f81A9 ASN 51 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.03 1f81A9 ASN 51 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1f81A9 GLY 52 H 0.00 0.60 0.02 -0.55 8.43 8.50 1f81A9 GLY 52 HA2 0.00 0.14 0.51 -0.51 4.01 4.16 1f81A9 GLY 52 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 1f81A9 GLY 53 H -0.00 0.27 -1.24 -0.55 8.43 6.92 1f81A9 GLY 53 HA2 -0.00 0.03 0.14 -0.51 4.01 3.67 1f81A9 GLY 53 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 1f81A9 CYS 54 H 0.02 0.58 -0.24 -0.55 8.50 8.31 1f81A9 CYS 54 HA 0.02 0.18 0.46 -0.75 4.58 4.49 1f81A9 CYS 54 HB2 0.06 0.06 -0.00 -0.04 2.97 3.04 1f81A9 CYS 54 HB3 0.07 -0.06 0.09 -0.04 2.97 3.03 1f81A9 PRO 55 HA -0.00 0.11 0.30 -0.51 4.44 4.34 1f81A9 PRO 55 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 1f81A9 PRO 55 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 1f81A9 PRO 55 HG2 -0.03 -0.07 0.14 -0.04 2.03 2.02 1f81A9 PRO 55 HG3 -0.02 0.09 0.11 -0.04 2.03 2.18 1f81A9 PRO 55 HD2 0.00 0.06 0.27 -0.04 3.68 3.97 1f81A9 PRO 55 HD3 0.00 0.36 0.31 -0.04 3.65 4.27 1f81A9 VAL 56 H -0.04 0.18 -0.09 -0.55 8.24 7.74 1f81A9 VAL 56 HA -0.04 0.08 0.38 -0.75 4.13 3.80 1f81A9 VAL 56 HB -0.21 -0.02 0.06 -0.04 2.12 1.90 1f81A9 VAL 56 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.77 1f81A9 VAL 56 HG23 -0.23 0.02 0.04 -0.04 0.95 0.74 1f81A9 CYS 57 H 0.08 0.09 -0.28 -0.55 8.50 7.84 1f81A9 CYS 57 HA 0.10 0.07 0.37 -0.75 4.58 4.37 1f81A9 CYS 57 HB2 0.04 0.13 -0.02 -0.04 2.97 3.08 1f81A9 CYS 57 HB3 0.04 0.00 0.01 -0.04 2.97 2.98 1f81A9 LYS 58 H 0.01 0.65 -0.21 -0.55 8.42 8.32 1f81A9 LYS 58 HA -0.02 -0.01 0.32 -0.75 4.32 3.85 1f81A9 LYS 58 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 1f81A9 LYS 58 HB3 -0.01 -0.03 -0.06 -0.04 1.79 1.65 1f81A9 LYS 58 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1f81A9 LYS 58 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.31 1f81A9 LYS 58 HD2 -0.00 -0.04 -0.19 -0.04 1.69 1.41 1f81A9 LYS 58 HD3 -0.00 0.04 -0.58 -0.04 1.68 1.10 1f81A9 LYS 58 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1f81A9 LYS 58 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1f81A9 GLN 59 H 0.00 0.68 -0.20 -0.55 8.47 8.41 1f81A9 GLN 59 HA -0.00 -0.01 0.39 -0.75 4.36 3.98 1f81A9 GLN 59 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1f81A9 GLN 59 HB3 -0.00 0.12 0.17 -0.04 2.02 2.27 1f81A9 GLN 59 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.29 1f81A9 GLN 59 HG3 -0.01 -0.00 -0.21 -0.04 2.39 2.13 1f81A9 GLN 59 HE21 -0.01 -0.08 0.15 -0.04 6.97 6.98 1f81A9 GLN 59 HE22 -0.03 0.00 0.00 -0.04 7.69 7.62 1f81A9 LEU 60 H 0.04 0.64 -0.08 -0.55 8.37 8.42 1f81A9 LEU 60 HA 0.05 -0.02 0.42 -0.75 4.35 4.04 1f81A9 LEU 60 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 1f81A9 LEU 60 HB3 0.11 0.08 0.16 -0.04 1.64 1.95 1f81A9 LEU 60 HG 0.20 0.00 -0.25 -0.04 1.64 1.56 1f81A9 LEU 60 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 1f81A9 LEU 60 HD23 0.18 0.01 -0.08 -0.04 0.89 0.95 1f81A9 ILE 61 H 0.02 0.75 -0.07 -0.55 8.25 8.40 1f81A9 ILE 61 HA 0.02 0.01 0.35 -0.75 4.18 3.81 1f81A9 ILE 61 HB -0.06 0.10 0.13 -0.04 1.89 2.01 1f81A9 ILE 61 HG12 -0.56 -0.03 -0.02 -0.04 1.49 0.84 1f81A9 ILE 61 HG13 -0.11 0.03 0.02 -0.04 1.21 1.12 1f81A9 ILE 61 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1f81A9 ILE 61 HD13 -0.18 -0.02 -0.15 -0.04 0.88 0.48 1f81A9 ALA 62 H 0.01 0.71 -0.15 -0.55 8.40 8.42 1f81A9 ALA 62 HA 0.03 -0.00 0.42 -0.75 4.34 4.03 1f81A9 ALA 62 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1f81A9 LEU 63 H 0.02 0.69 -0.10 -0.55 8.37 8.44 1f81A9 LEU 63 HA -0.02 -0.03 0.42 -0.75 4.35 3.96 1f81A9 LEU 63 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 1f81A9 LEU 63 HB3 0.03 0.13 0.21 -0.04 1.64 1.98 1f81A9 LEU 63 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 1f81A9 LEU 63 HD13 -0.07 -0.03 -0.00 -0.04 0.93 0.79 1f81A9 LEU 63 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 1f81A9 CYS 64 H 0.08 0.76 -0.07 -0.55 8.50 8.73 1f81A9 CYS 64 HA 0.12 -0.06 0.36 -0.75 4.58 4.25 1f81A9 CYS 64 HB2 0.16 0.10 0.12 -0.04 2.97 3.32 1f81A9 CYS 64 HB3 0.19 -0.04 -0.08 -0.04 2.97 2.99 1f81A9 CYS 65 H 0.08 0.61 -0.25 -0.55 8.50 8.39 1f81A9 CYS 65 HA 0.05 -0.00 0.39 -0.75 4.58 4.26 1f81A9 CYS 65 HB2 0.03 0.08 0.11 -0.04 2.97 3.15 1f81A9 CYS 65 HB3 0.06 0.06 0.19 -0.04 2.97 3.24 1f81A9 TYR 66 H 0.14 0.71 0.01 -0.55 8.29 8.61 1f81A9 TYR 66 HA -0.17 -0.01 0.35 -0.75 4.56 3.97 1f81A9 TYR 66 HB2 -0.01 0.02 0.13 -0.04 3.06 3.17 1f81A9 TYR 66 HB3 0.02 0.10 0.15 -0.04 2.98 3.20 1f81A9 TYR 66 HD2 0.06 0.03 -0.17 -0.04 7.15 7.02 1f81A9 TYR 66 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 1f81A9 HIS 67 H 0.22 0.58 -0.26 -0.55 8.41 8.41 1f81A9 HIS 67 HA 0.11 -0.03 0.44 -0.75 4.63 4.38 1f81A9 HIS 67 HB2 0.08 -0.05 0.08 -0.04 3.26 3.34 1f81A9 HIS 67 HB3 0.05 0.15 0.19 -0.04 3.20 3.55 1f81A9 HIS 67 HD2 0.02 0.08 -0.08 -0.04 6.97 6.95 1f81A9 HIS 67 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1f81A9 ALA 68 H 0.11 0.78 0.04 -0.55 8.40 8.79 1f81A9 ALA 68 HA -0.05 -0.10 0.32 -0.75 4.34 3.76 1f81A9 ALA 68 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1f81A9 LYS 69 H -0.18 0.64 -0.19 -0.55 8.42 8.14 1f81A9 LYS 69 HA -0.09 0.03 0.36 -0.75 4.32 3.86 1f81A9 LYS 69 HB2 -0.56 0.12 0.07 -0.04 1.87 1.46 1f81A9 LYS 69 HB3 -0.14 -0.08 -0.01 -0.04 1.79 1.52 1f81A9 LYS 69 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 1f81A9 LYS 69 HG3 -0.10 0.12 -0.02 -0.04 1.46 1.41 1f81A9 LYS 69 HD2 -0.05 -0.06 -0.10 -0.04 1.69 1.43 1f81A9 LYS 69 HD3 -0.16 -0.02 -0.12 -0.04 1.68 1.34 1f81A9 LYS 69 HE2 -0.09 0.02 -0.03 -0.04 2.99 2.85 1f81A9 LYS 69 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.88 1f81A9 HIS 70 H -0.39 0.36 -0.28 -0.55 8.41 7.55 1f81A9 HIS 70 HA -0.10 0.04 0.65 -0.75 4.63 4.47 1f81A9 HIS 70 HB2 -0.14 0.06 0.14 -0.04 3.26 3.29 1f81A9 HIS 70 HB3 -0.09 -0.12 0.06 -0.04 3.20 3.00 1f81A9 HIS 70 HD2 -0.14 0.06 -0.31 -0.04 6.97 6.54 1f81A9 HIS 70 HE1 -1.24 -0.12 -0.01 -0.04 7.75 6.33 1f81A9 CYS 71 H -0.24 0.55 0.08 -0.55 8.50 8.34 1f81A9 CYS 71 HA -0.11 -0.13 0.37 -0.75 4.58 3.96 1f81A9 CYS 71 HB2 -0.71 -0.01 -0.04 -0.04 2.97 2.17 1f81A9 CYS 71 HB3 -0.17 0.14 0.01 -0.04 2.97 2.91 1f81A9 GLN 72 H -0.02 -0.10 0.18 -0.55 8.47 7.98 1f81A9 GLN 72 HA -0.03 0.28 0.78 -0.75 4.36 4.63 1f81A9 GLN 72 HB2 -0.01 -0.11 0.10 -0.04 2.15 2.09 1f81A9 GLN 72 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1f81A9 GLN 72 HG2 -0.02 0.08 -0.08 -0.04 2.40 2.34 1f81A9 GLN 72 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 1f81A9 GLN 72 HE21 -0.01 0.56 -0.25 -0.04 6.97 7.23 1f81A9 GLN 72 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.53 1f81A9 GLU 73 H 0.00 -0.03 0.12 -0.55 8.60 8.14 1f81A9 GLU 73 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1f81A9 GLU 73 HB2 0.02 -0.00 -0.10 -0.04 2.09 1.97 1f81A9 GLU 73 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1f81A9 GLU 73 HG2 0.05 -0.02 0.10 -0.04 2.34 2.43 1f81A9 GLU 73 HG3 0.04 0.06 0.03 -0.04 2.34 2.42 1f81A9 ASN 74 H -0.01 0.21 0.21 -0.55 8.53 8.39 1f81A9 ASN 74 HA -0.06 0.11 0.40 -0.75 4.76 4.45 1f81A9 ASN 74 HB2 -0.04 0.13 0.15 -0.04 2.88 3.08 1f81A9 ASN 74 HB3 0.01 -0.03 0.18 -0.04 2.79 2.90 1f81A9 ASN 74 HD21 0.09 -0.02 0.15 -0.04 7.03 7.20 1f81A9 ASN 74 HD22 0.34 -0.00 0.01 -0.04 7.74 8.05 1f81A9 LYS 75 H 0.01 0.49 -0.80 -0.55 8.42 7.56 1f81A9 LYS 75 HA 0.02 0.09 0.34 -0.75 4.32 4.01 1f81A9 LYS 75 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1f81A9 LYS 75 HB3 0.02 0.14 -0.03 -0.04 1.79 1.88 1f81A9 LYS 75 HG2 0.01 -0.10 -0.38 -0.04 1.46 0.96 1f81A9 LYS 75 HG3 0.01 0.01 -0.17 -0.04 1.46 1.26 1f81A9 LYS 75 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1f81A9 LYS 75 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1f81A9 LYS 75 HE2 0.01 0.01 -0.10 -0.04 2.99 2.88 1f81A9 LYS 75 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1f81A9 CYS 76 H 0.02 0.16 0.07 -0.55 8.50 8.20 1f81A9 CYS 76 HA 0.02 0.13 0.58 -0.75 4.58 4.55 1f81A9 CYS 76 HB2 0.06 0.18 0.13 -0.04 2.97 3.30 1f81A9 CYS 76 HB3 0.06 -0.05 0.12 -0.04 2.97 3.06 1f81A9 PRO 77 HA -0.03 0.06 0.26 -0.51 4.44 4.22 1f81A9 PRO 77 HB2 -0.05 -0.02 -0.08 -0.04 2.28 2.09 1f81A9 PRO 77 HB3 -0.04 0.10 -0.02 -0.04 2.02 2.02 1f81A9 PRO 77 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1f81A9 PRO 77 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 1f81A9 PRO 77 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 1f81A9 PRO 77 HD3 -0.00 0.30 0.32 -0.04 3.65 4.22 1f81A9 VAL 78 H -0.06 0.01 -0.34 -0.55 8.24 7.30 1f81A9 VAL 78 HA -0.10 0.08 0.29 -0.75 4.13 3.64 1f81A9 VAL 78 HB -0.12 -0.06 0.03 -0.04 2.12 1.93 1f81A9 VAL 78 HG13 -0.15 0.01 -0.11 -0.04 0.97 0.69 1f81A9 VAL 78 HG23 -0.32 0.00 -0.03 -0.04 0.95 0.56 1f81A9 PRO 79 HA -0.29 0.05 0.40 -0.51 4.44 4.09 1f81A9 PRO 79 HB2 -0.50 -0.01 0.05 -0.04 2.28 1.78 1f81A9 PRO 79 HB3 -0.75 0.02 0.08 -0.04 2.02 1.34 1f81A9 PRO 79 HG2 -0.17 0.01 0.07 -0.04 2.03 1.90 1f81A9 PRO 79 HG3 -0.20 0.10 0.12 -0.04 2.03 2.01 1f81A9 PRO 79 HD2 -0.11 0.03 0.18 -0.04 3.68 3.73 1f81A9 PRO 79 HD3 -0.11 0.25 0.20 -0.04 3.65 3.94 1f81A9 PHE 80 H -0.24 0.15 0.16 -0.55 8.34 7.85 1f81A9 PHE 80 HA 0.03 -0.04 0.34 -0.75 4.62 4.20 1f81A9 PHE 80 HB2 0.02 0.19 0.06 -0.04 3.15 3.39 1f81A9 PHE 80 HB3 0.02 -0.04 0.09 -0.04 3.06 3.08 1f81A9 PHE 80 HD2 0.01 0.04 -0.11 -0.04 7.28 7.19 1f81A9 PHE 80 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1f81A9 PHE 80 HZ 0.00 0.05 -0.10 -0.04 7.32 7.23 1f81A9 CYS 81 H 0.06 0.61 -0.67 -0.55 8.50 7.96 1f81A9 CYS 81 HA 0.14 0.07 0.28 -0.75 4.58 4.32 1f81A9 CYS 81 HB2 0.10 0.01 0.03 -0.04 2.97 3.07 1f81A9 CYS 81 HB3 0.06 0.06 0.08 -0.04 2.97 3.13 1f81A9 LEU 82 H 0.05 0.20 -0.14 -0.55 8.37 7.94 1f81A9 LEU 82 HA -0.06 0.10 0.30 -0.75 4.35 3.93 1f81A9 LEU 82 HB2 0.09 -0.10 0.02 -0.04 1.64 1.61 1f81A9 LEU 82 HB3 0.16 0.06 -0.06 -0.04 1.64 1.75 1f81A9 LEU 82 HG 0.03 0.11 0.01 -0.04 1.64 1.75 1f81A9 LEU 82 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 1f81A9 LEU 82 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 1f81A9 ASN 83 H 0.13 0.00 -0.30 -0.55 8.53 7.82 1f81A9 ASN 83 HA 0.17 0.04 0.31 -0.75 4.76 4.52 1f81A9 ASN 83 HB2 0.14 -0.04 0.07 -0.04 2.88 3.01 1f81A9 ASN 83 HB3 0.18 0.06 0.12 -0.04 2.79 3.10 1f81A9 ASN 83 HD21 0.08 -0.02 0.02 -0.04 7.03 7.07 1f81A9 ASN 83 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 1f81A9 ILE 84 H 0.11 0.67 -0.09 -0.55 8.25 8.40 1f81A9 ILE 84 HA 0.05 -0.01 0.36 -0.75 4.18 3.82 1f81A9 ILE 84 HB 0.07 0.09 0.06 -0.04 1.89 2.07 1f81A9 ILE 84 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.40 1f81A9 ILE 84 HG13 0.09 -0.01 0.04 -0.04 1.21 1.29 1f81A9 ILE 84 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1f81A9 ILE 84 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 1f81A9 LYS 85 H 0.02 0.65 -0.10 -0.55 8.42 8.43 1f81A9 LYS 85 HA -0.03 0.04 0.24 -0.75 4.32 3.82 1f81A9 LYS 85 HB2 -0.04 0.01 0.04 -0.04 1.87 1.83 1f81A9 LYS 85 HB3 -0.16 -0.05 0.03 -0.04 1.79 1.57 1f81A9 LYS 85 HG2 -0.09 -0.07 -0.12 -0.04 1.46 1.14 1f81A9 LYS 85 HG3 -0.06 0.16 -0.03 -0.04 1.46 1.49 1f81A9 LYS 85 HD2 -0.07 0.14 -0.11 -0.04 1.69 1.62 1f81A9 LYS 85 HD3 -0.07 -0.07 -0.24 -0.04 1.68 1.27 1f81A9 LYS 85 HE2 -0.09 -0.02 -0.49 -0.04 2.99 2.35 1f81A9 LYS 85 HE3 -0.17 -0.09 -0.21 -0.04 2.99 2.48 1f81A9 HIS 86 H 0.01 0.63 -0.15 -0.55 8.41 8.37 1f81A9 HIS 86 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 1f81A9 HIS 86 HB2 0.02 0.08 0.13 -0.04 3.26 3.46 1f81A9 HIS 86 HB3 0.01 -0.08 -0.01 -0.04 3.20 3.08 1f81A9 HIS 86 HD2 0.02 -0.11 -0.26 -0.04 6.97 6.58 1f81A9 HIS 86 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 1f81A9 LYS 87 H 0.11 0.59 -0.19 -0.55 8.42 8.37 1f81A9 LYS 87 HA 0.05 -0.02 0.32 -0.75 4.32 3.92 1f81A9 LYS 87 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 1f81A9 LYS 87 HB3 0.02 -0.10 0.06 -0.04 1.79 1.74 1f81A9 LYS 87 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1f81A9 LYS 87 HG3 0.06 0.14 0.03 -0.04 1.46 1.65 1f81A9 LYS 87 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 1f81A9 LYS 87 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.55 1f81A9 LYS 87 HE2 0.04 0.03 -0.30 -0.04 2.99 2.72 1f81A9 LYS 87 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95