============================================================================= 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 -8.865 7.875 3.882 -99.200 -91.000 HIS 42 0.900 7.429 3.036 -6.861 -99.200 -91.000 TYR 66 0.840 -2.095 -8.897 7.296 -99.200 -91.000 HIS 67 0.900 -8.042 -5.383 1.262 -99.200 -91.000 HIS 70 0.900 -7.196 -10.783 6.432 -99.200 -91.000 PHE 80 1.000 -0.860 -4.388 -7.650 -99.200 -91.000 HIS 86 0.900 -10.925 -12.344 -9.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f81A8 SER 1 H 0.01 0.00 0.10 -0.55 8.46 8.02 1f81A8 SER 1 HA 0.01 0.08 0.21 -0.75 4.49 4.02 1f81A8 SER 1 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1f81A8 SER 1 HB3 0.01 0.10 0.08 -0.04 3.93 4.07 1f81A8 PRO 2 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1f81A8 PRO 2 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1f81A8 PRO 2 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1f81A8 PRO 2 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 1f81A8 PRO 2 HG3 0.00 0.09 0.10 -0.04 2.03 2.17 1f81A8 PRO 2 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 1f81A8 PRO 2 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1f81A8 GLN 3 H 0.01 0.13 -0.20 -0.55 8.47 7.86 1f81A8 GLN 3 HA 0.02 0.11 0.38 -0.75 4.36 4.11 1f81A8 GLN 3 HB2 0.02 -0.05 0.07 -0.04 2.15 2.14 1f81A8 GLN 3 HB3 0.02 0.08 -0.00 -0.04 2.02 2.08 1f81A8 GLN 3 HG2 0.01 0.07 0.02 -0.04 2.40 2.47 1f81A8 GLN 3 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 1f81A8 GLN 3 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1f81A8 GLN 3 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1f81A8 GLU 4 H 0.02 0.05 -0.18 -0.55 8.60 7.94 1f81A8 GLU 4 HA 0.03 0.06 0.39 -0.75 4.29 4.01 1f81A8 GLU 4 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1f81A8 GLU 4 HB3 0.01 0.08 0.14 -0.04 1.99 2.19 1f81A8 GLU 4 HG2 0.02 0.03 -0.16 -0.04 2.34 2.19 1f81A8 GLU 4 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1f81A8 SER 5 H 0.01 0.70 -0.18 -0.55 8.46 8.45 1f81A8 SER 5 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1f81A8 SER 5 HB2 0.01 0.12 0.15 -0.04 3.95 4.19 1f81A8 SER 5 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 1f81A8 ARG 6 H 0.02 0.58 -0.13 -0.55 8.46 8.37 1f81A8 ARG 6 HA 0.00 -0.01 0.53 -0.75 4.34 4.10 1f81A8 ARG 6 HB2 0.02 0.10 0.23 -0.04 1.90 2.21 1f81A8 ARG 6 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 1f81A8 ARG 6 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1f81A8 ARG 6 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 1f81A8 ARG 6 HD2 0.00 0.18 0.05 -0.04 3.22 3.41 1f81A8 ARG 6 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1f81A8 ARG 7 H 0.05 0.63 0.01 -0.55 8.46 8.60 1f81A8 ARG 7 HA 0.16 0.01 0.44 -0.75 4.34 4.19 1f81A8 ARG 7 HB2 0.08 0.06 0.19 -0.04 1.90 2.19 1f81A8 ARG 7 HB3 0.15 -0.01 0.01 -0.04 1.80 1.91 1f81A8 ARG 7 HG2 0.10 0.00 0.01 -0.04 1.67 1.74 1f81A8 ARG 7 HG3 0.28 -0.00 0.05 -0.04 1.67 1.96 1f81A8 ARG 7 HD2 0.10 -0.00 -0.02 -0.04 3.22 3.25 1f81A8 ARG 7 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 1f81A8 LEU 8 H 0.04 0.69 -0.14 -0.55 8.37 8.42 1f81A8 LEU 8 HA 0.05 -0.00 0.48 -0.75 4.35 4.13 1f81A8 LEU 8 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1f81A8 LEU 8 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1f81A8 LEU 8 HG 0.03 0.09 0.03 -0.04 1.64 1.75 1f81A8 LEU 8 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1f81A8 LEU 8 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1f81A8 SER 9 H 0.01 0.63 -0.08 -0.55 8.46 8.46 1f81A8 SER 9 HA -0.01 -0.03 0.45 -0.75 4.49 4.15 1f81A8 SER 9 HB2 -0.02 0.10 0.22 -0.04 3.95 4.21 1f81A8 SER 9 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.86 1f81A8 ILE 10 H -0.06 0.70 -0.08 -0.55 8.25 8.27 1f81A8 ILE 10 HA -0.16 -0.01 0.45 -0.75 4.18 3.71 1f81A8 ILE 10 HB -0.36 0.16 0.20 -0.04 1.89 1.86 1f81A8 ILE 10 HG12 -0.21 -0.05 0.02 -0.04 1.49 1.21 1f81A8 ILE 10 HG13 -0.12 0.07 0.07 -0.04 1.21 1.19 1f81A8 ILE 10 HG23 -1.05 -0.01 -0.05 -0.04 0.93 -0.23 1f81A8 ILE 10 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.65 1f81A8 GLN 11 H 0.00 0.65 -0.08 -0.55 8.47 8.50 1f81A8 GLN 11 HA 0.11 0.01 0.37 -0.75 4.36 4.09 1f81A8 GLN 11 HB2 0.15 0.12 0.16 -0.04 2.15 2.54 1f81A8 GLN 11 HB3 0.06 0.07 0.19 -0.04 2.02 2.30 1f81A8 GLN 11 HG2 0.15 0.00 0.05 -0.04 2.40 2.56 1f81A8 GLN 11 HG3 0.08 -0.01 0.01 -0.04 2.39 2.43 1f81A8 GLN 11 HE21 0.04 0.05 -0.11 -0.04 6.97 6.91 1f81A8 GLN 11 HE22 0.04 -0.05 -0.14 -0.04 7.69 7.50 1f81A8 ARG 12 H 0.01 0.77 -0.09 -0.55 8.46 8.59 1f81A8 ARG 12 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 1f81A8 ARG 12 HB2 0.00 0.01 0.13 -0.04 1.90 2.01 1f81A8 ARG 12 HB3 -0.01 0.16 0.22 -0.04 1.80 2.12 1f81A8 ARG 12 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1f81A8 ARG 12 HG3 -0.01 -0.02 -0.15 -0.04 1.67 1.44 1f81A8 ARG 12 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 1f81A8 ARG 12 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1f81A8 CYS 13 H -0.03 0.66 -0.15 -0.55 8.50 8.44 1f81A8 CYS 13 HA -0.02 -0.06 0.46 -0.75 4.58 4.21 1f81A8 CYS 13 HB2 -0.07 0.15 0.24 -0.04 2.97 3.25 1f81A8 CYS 13 HB3 -0.04 -0.07 0.05 -0.04 2.97 2.87 1f81A8 ILE 14 H -0.01 0.69 -0.11 -0.55 8.25 8.27 1f81A8 ILE 14 HA 0.03 -0.03 0.43 -0.75 4.18 3.86 1f81A8 ILE 14 HB 0.12 0.15 0.21 -0.04 1.89 2.33 1f81A8 ILE 14 HG12 0.09 -0.01 0.01 -0.04 1.49 1.53 1f81A8 ILE 14 HG13 -0.03 0.16 0.03 -0.04 1.21 1.33 1f81A8 ILE 14 HG23 0.27 -0.02 -0.06 -0.04 0.93 1.08 1f81A8 ILE 14 HD13 0.23 -0.02 -0.10 -0.04 0.88 0.94 1f81A8 GLN 15 H 0.05 0.68 -0.03 -0.55 8.47 8.62 1f81A8 GLN 15 HA 0.08 -0.01 0.44 -0.75 4.36 4.12 1f81A8 GLN 15 HB2 0.03 0.12 0.20 -0.04 2.15 2.46 1f81A8 GLN 15 HB3 0.05 -0.07 0.05 -0.04 2.02 2.00 1f81A8 GLN 15 HG2 0.06 0.19 0.05 -0.04 2.40 2.67 1f81A8 GLN 15 HG3 0.04 -0.04 0.01 -0.04 2.39 2.35 1f81A8 GLN 15 HE21 0.08 0.02 -0.02 -0.04 6.97 7.01 1f81A8 GLN 15 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.70 1f81A8 SER 16 H 0.02 0.68 -0.15 -0.55 8.46 8.46 1f81A8 SER 16 HA 0.01 -0.06 0.37 -0.75 4.49 4.05 1f81A8 SER 16 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1f81A8 SER 16 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 1f81A8 LEU 17 H 0.02 0.69 -0.10 -0.55 8.37 8.43 1f81A8 LEU 17 HA 0.02 -0.02 0.43 -0.75 4.35 4.03 1f81A8 LEU 17 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1f81A8 LEU 17 HB3 -0.01 0.12 0.26 -0.04 1.64 1.97 1f81A8 LEU 17 HG -0.07 -0.01 -0.27 -0.04 1.64 1.26 1f81A8 LEU 17 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1f81A8 LEU 17 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 1f81A8 VAL 18 H 0.01 0.78 0.07 -0.55 8.24 8.54 1f81A8 VAL 18 HA -0.04 -0.04 0.37 -0.75 4.13 3.67 1f81A8 VAL 18 HB 0.06 0.11 0.19 -0.04 2.12 2.44 1f81A8 VAL 18 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1f81A8 VAL 18 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1f81A8 HIS 19 H 0.13 0.68 -0.21 -0.55 8.41 8.46 1f81A8 HIS 19 HA 0.01 -0.02 0.43 -0.75 4.63 4.29 1f81A8 HIS 19 HB2 0.01 -0.00 0.11 -0.04 3.26 3.34 1f81A8 HIS 19 HB3 0.00 0.12 0.22 -0.04 3.20 3.50 1f81A8 HIS 19 HD2 0.00 0.06 -0.15 -0.04 6.97 6.84 1f81A8 HIS 19 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1f81A8 ALA 20 H 0.18 0.71 0.03 -0.55 8.40 8.78 1f81A8 ALA 20 HA 0.12 -0.06 0.37 -0.75 4.34 4.02 1f81A8 ALA 20 HB3 0.08 -0.01 0.17 -0.04 1.41 1.60 1f81A8 CYS 21 H 0.00 0.70 -0.19 -0.55 8.50 8.46 1f81A8 CYS 21 HA -0.01 -0.00 0.32 -0.75 4.58 4.14 1f81A8 CYS 21 HB2 -0.03 0.08 0.00 -0.04 2.97 2.98 1f81A8 CYS 21 HB3 -0.03 0.01 -0.23 -0.04 2.97 2.67 1f81A8 GLN 22 H -0.06 0.39 -0.27 -0.55 8.47 7.98 1f81A8 GLN 22 HA -0.05 0.05 0.61 -0.75 4.36 4.21 1f81A8 GLN 22 HB2 -0.12 0.13 0.21 -0.04 2.15 2.33 1f81A8 GLN 22 HB3 -0.07 -0.11 0.03 -0.04 2.02 1.83 1f81A8 GLN 22 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 1f81A8 GLN 22 HG3 -0.04 0.04 0.02 -0.04 2.39 2.38 1f81A8 GLN 22 HE21 -0.03 0.53 -0.13 -0.04 6.97 7.30 1f81A8 GLN 22 HE22 0.00 -0.12 -0.09 -0.04 7.69 7.45 1f81A8 CYS 23 H -0.18 0.69 0.09 -0.55 8.50 8.55 1f81A8 CYS 23 HA -0.13 -0.07 0.28 -0.75 4.58 3.90 1f81A8 CYS 23 HB2 -0.55 0.03 0.03 -0.04 2.97 2.43 1f81A8 CYS 23 HB3 -0.08 0.10 0.18 -0.04 2.97 3.13 1f81A8 ARG 24 H -0.05 0.27 0.31 -0.55 8.46 8.44 1f81A8 ARG 24 HA -0.01 0.12 0.52 -0.75 4.34 4.21 1f81A8 ARG 24 HB2 -0.02 -0.01 0.23 -0.04 1.90 2.06 1f81A8 ARG 24 HB3 -0.01 -0.07 0.22 -0.04 1.80 1.89 1f81A8 ARG 24 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1f81A8 ARG 24 HG3 -0.03 0.16 -0.11 -0.04 1.67 1.65 1f81A8 ARG 24 HD2 -0.02 0.08 0.13 -0.04 3.22 3.36 1f81A8 ARG 24 HD3 -0.02 -0.10 0.07 -0.04 3.22 3.14 1f81A8 ASN 25 H -0.01 0.67 -0.71 -0.55 8.53 7.94 1f81A8 ASN 25 HA 0.00 0.14 0.78 -0.75 4.76 4.93 1f81A8 ASN 25 HB2 -0.00 0.07 -0.17 -0.04 2.88 2.74 1f81A8 ASN 25 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 1f81A8 ASN 25 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.92 1f81A8 ASN 25 HD22 0.02 0.05 -0.24 -0.04 7.74 7.53 1f81A8 ALA 26 H 0.01 0.24 -0.01 -0.55 8.40 8.09 1f81A8 ALA 26 HA 0.01 0.13 0.34 -0.75 4.34 4.08 1f81A8 ALA 26 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1f81A8 ASN 27 H 0.01 -0.00 -0.52 -0.55 8.53 7.48 1f81A8 ASN 27 HA 0.01 0.15 0.44 -0.75 4.76 4.61 1f81A8 ASN 27 HB2 0.01 0.01 0.09 -0.04 2.88 2.94 1f81A8 ASN 27 HB3 0.01 -0.00 0.01 -0.04 2.79 2.76 1f81A8 ASN 27 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1f81A8 ASN 27 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1f81A8 CYS 28 H 0.03 0.53 -0.39 -0.55 8.50 8.12 1f81A8 CYS 28 HA 0.04 -0.08 0.39 -0.75 4.58 4.18 1f81A8 CYS 28 HB2 0.08 0.10 0.14 -0.04 2.97 3.25 1f81A8 CYS 28 HB3 0.07 0.06 0.10 -0.04 2.97 3.16 1f81A8 SER 29 H 0.02 0.10 0.23 -0.55 8.46 8.27 1f81A8 SER 29 HA 0.01 0.14 0.33 -0.75 4.49 4.21 1f81A8 SER 29 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 1f81A8 SER 29 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1f81A8 LEU 30 H -0.01 0.02 -0.24 -0.55 8.37 7.59 1f81A8 LEU 30 HA -0.04 0.08 0.36 -0.75 4.35 4.00 1f81A8 LEU 30 HB2 -0.07 0.07 0.08 -0.04 1.64 1.68 1f81A8 LEU 30 HB3 -0.12 -0.29 0.03 -0.04 1.64 1.23 1f81A8 LEU 30 HG -0.10 0.02 0.05 -0.04 1.64 1.57 1f81A8 LEU 30 HD13 -0.53 0.02 0.01 -0.04 0.93 0.40 1f81A8 LEU 30 HD23 -0.12 0.01 0.03 -0.04 0.89 0.77 1f81A8 PRO 31 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1f81A8 PRO 31 HB2 -0.02 -0.03 0.09 -0.04 2.28 2.28 1f81A8 PRO 31 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1f81A8 PRO 31 HG2 -0.02 0.02 0.12 -0.04 2.03 2.12 1f81A8 PRO 31 HG3 -0.01 0.14 0.17 -0.04 2.03 2.28 1f81A8 PRO 31 HD2 -0.03 -0.01 0.25 -0.04 3.68 3.84 1f81A8 PRO 31 HD3 -0.02 0.27 0.27 -0.04 3.65 4.12 1f81A8 SER 32 H -0.04 0.15 -0.11 -0.55 8.46 7.92 1f81A8 SER 32 HA -0.02 0.07 0.36 -0.75 4.49 4.15 1f81A8 SER 32 HB2 -0.06 0.03 0.00 -0.04 3.95 3.88 1f81A8 SER 32 HB3 -0.03 0.06 0.06 -0.04 3.93 3.97 1f81A8 CYS 33 H -0.04 0.09 -0.40 -0.55 8.50 7.59 1f81A8 CYS 33 HA 0.05 0.10 0.44 -0.75 4.58 4.43 1f81A8 CYS 33 HB2 -0.04 -0.06 0.08 -0.04 2.97 2.92 1f81A8 CYS 33 HB3 0.01 0.15 0.11 -0.04 2.97 3.20 1f81A8 GLN 34 H 0.01 0.55 -0.09 -0.55 8.47 8.40 1f81A8 GLN 34 HA 0.02 0.05 0.39 -0.75 4.36 4.07 1f81A8 GLN 34 HB2 0.00 0.07 0.19 -0.04 2.15 2.37 1f81A8 GLN 34 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 1f81A8 GLN 34 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1f81A8 GLN 34 HG3 0.01 0.10 -0.01 -0.04 2.39 2.45 1f81A8 GLN 34 HE21 0.01 0.58 -0.01 -0.04 6.97 7.52 1f81A8 GLN 34 HE22 0.00 -0.08 -0.06 -0.04 7.69 7.51 1f81A8 LYS 35 H 0.00 0.70 -0.10 -0.55 8.42 8.46 1f81A8 LYS 35 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1f81A8 LYS 35 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1f81A8 LYS 35 HB3 -0.00 0.08 0.15 -0.04 1.79 1.98 1f81A8 LYS 35 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1f81A8 LYS 35 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 1f81A8 LYS 35 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1f81A8 LYS 35 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1f81A8 LYS 35 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1f81A8 LYS 35 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1f81A8 MET 36 H 0.01 0.65 -0.12 -0.55 8.47 8.47 1f81A8 MET 36 HA 0.02 -0.05 0.43 -0.75 4.52 4.16 1f81A8 MET 36 HB2 0.03 0.13 0.15 -0.04 2.15 2.43 1f81A8 MET 36 HB3 0.03 -0.04 0.02 -0.04 2.03 1.99 1f81A8 MET 36 HG2 0.00 0.07 0.05 -0.04 2.63 2.71 1f81A8 MET 36 HG3 0.01 -0.07 -0.27 -0.04 2.56 2.19 1f81A8 MET 36 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1f81A8 LYS 37 H 0.03 0.73 -0.10 -0.55 8.42 8.53 1f81A8 LYS 37 HA 0.03 0.00 0.39 -0.75 4.32 3.98 1f81A8 LYS 37 HB2 0.03 0.11 0.19 -0.04 1.87 2.16 1f81A8 LYS 37 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1f81A8 LYS 37 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 1f81A8 LYS 37 HG3 0.04 0.09 0.06 -0.04 1.46 1.60 1f81A8 LYS 37 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 1f81A8 LYS 37 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1f81A8 LYS 37 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 1f81A8 LYS 37 HE3 0.04 -0.06 0.05 -0.04 2.99 2.98 1f81A8 ARG 38 H 0.03 0.68 -0.14 -0.55 8.46 8.48 1f81A8 ARG 38 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 1f81A8 ARG 38 HB2 0.02 0.10 0.13 -0.04 1.90 2.11 1f81A8 ARG 38 HB3 0.02 0.09 0.20 -0.04 1.80 2.06 1f81A8 ARG 38 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 1f81A8 ARG 38 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 1f81A8 ARG 38 HD2 0.08 -0.07 -0.11 -0.04 3.22 3.09 1f81A8 ARG 38 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1f81A8 VAL 39 H 0.03 0.74 0.00 -0.55 8.24 8.46 1f81A8 VAL 39 HA 0.08 -0.07 0.35 -0.75 4.13 3.73 1f81A8 VAL 39 HB 0.03 0.13 0.18 -0.04 2.12 2.42 1f81A8 VAL 39 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 1f81A8 VAL 39 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 1f81A8 VAL 40 H 0.05 0.78 -0.10 -0.55 8.24 8.42 1f81A8 VAL 40 HA 0.10 -0.03 0.40 -0.75 4.13 3.84 1f81A8 VAL 40 HB 0.04 0.12 0.18 -0.04 2.12 2.43 1f81A8 VAL 40 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1f81A8 VAL 40 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1f81A8 GLN 41 H 0.04 0.73 0.03 -0.55 8.47 8.73 1f81A8 GLN 41 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 1f81A8 GLN 41 HB2 0.03 0.19 0.18 -0.04 2.15 2.51 1f81A8 GLN 41 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1f81A8 GLN 41 HG2 0.01 -0.02 0.01 -0.04 2.40 2.37 1f81A8 GLN 41 HG3 0.00 -0.05 0.04 -0.04 2.39 2.35 1f81A8 GLN 41 HE21 0.02 0.42 0.18 -0.04 6.97 7.55 1f81A8 GLN 41 HE22 0.02 -0.03 0.04 -0.04 7.69 7.67 1f81A8 HIS 42 H 0.10 0.73 -0.13 -0.55 8.41 8.56 1f81A8 HIS 42 HA 0.01 -0.04 0.40 -0.75 4.63 4.25 1f81A8 HIS 42 HB2 0.01 -0.02 0.07 -0.04 3.26 3.28 1f81A8 HIS 42 HB3 0.01 0.13 0.16 -0.04 3.20 3.45 1f81A8 HIS 42 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 1f81A8 HIS 42 HE1 -0.00 -0.07 -0.06 -0.04 7.75 7.57 1f81A8 THR 43 H 0.10 0.68 -0.16 -0.55 8.28 8.35 1f81A8 THR 43 HA -0.05 -0.08 0.34 -0.75 4.39 3.85 1f81A8 THR 43 HB 0.15 0.13 0.17 -0.04 4.32 4.73 1f81A8 THR 43 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.12 1f81A8 LYS 44 H 0.04 0.65 -0.05 -0.55 8.42 8.51 1f81A8 LYS 44 HA 0.05 -0.04 0.32 -0.75 4.32 3.90 1f81A8 LYS 44 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 1f81A8 LYS 44 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.66 1f81A8 LYS 44 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1f81A8 LYS 44 HG3 0.04 0.13 0.03 -0.04 1.46 1.62 1f81A8 LYS 44 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1f81A8 LYS 44 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1f81A8 LYS 44 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1f81A8 LYS 44 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1f81A8 GLY 45 H -0.08 0.59 -0.17 -0.55 8.43 8.23 1f81A8 GLY 45 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.82 1f81A8 GLY 45 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.68 1f81A8 CYS 46 H -0.26 0.72 -0.06 -0.55 8.50 8.36 1f81A8 CYS 46 HA -0.09 -0.09 0.43 -0.75 4.58 4.07 1f81A8 CYS 46 HB2 -0.62 0.03 0.09 -0.04 2.97 2.43 1f81A8 CYS 46 HB3 -0.24 0.07 0.13 -0.04 2.97 2.89 1f81A8 LYS 47 H -0.02 0.22 0.31 -0.55 8.42 8.37 1f81A8 LYS 47 HA 0.00 0.15 0.34 -0.75 4.32 4.06 1f81A8 LYS 47 HB2 0.00 -0.03 0.11 -0.04 1.87 1.92 1f81A8 LYS 47 HB3 -0.00 0.11 0.17 -0.04 1.79 2.03 1f81A8 LYS 47 HG2 -0.00 0.00 0.14 -0.04 1.46 1.55 1f81A8 LYS 47 HG3 0.00 -0.05 -0.08 -0.04 1.46 1.29 1f81A8 LYS 47 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1f81A8 LYS 47 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1f81A8 LYS 47 HE2 -0.00 0.04 0.06 -0.04 2.99 3.05 1f81A8 LYS 47 HE3 -0.00 0.03 0.06 -0.04 2.99 3.04 1f81A8 ARG 48 H 0.00 0.05 -0.53 -0.55 8.46 7.43 1f81A8 ARG 48 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1f81A8 ARG 48 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 1f81A8 ARG 48 HB3 0.02 -0.13 -0.02 -0.04 1.80 1.62 1f81A8 ARG 48 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1f81A8 ARG 48 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1f81A8 ARG 48 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1f81A8 ARG 48 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1f81A8 LYS 49 H 0.01 0.69 -0.02 -0.55 8.42 8.55 1f81A8 LYS 49 HA -0.01 0.08 0.40 -0.75 4.32 4.04 1f81A8 LYS 49 HB2 0.02 -0.03 0.22 -0.04 1.87 2.04 1f81A8 LYS 49 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1f81A8 LYS 49 HG2 0.04 0.16 0.02 -0.04 1.46 1.64 1f81A8 LYS 49 HG3 0.10 -0.05 0.04 -0.04 1.46 1.50 1f81A8 LYS 49 HD2 0.14 -0.14 -0.06 -0.04 1.69 1.60 1f81A8 LYS 49 HD3 0.05 0.12 -0.08 -0.04 1.68 1.73 1f81A8 LYS 49 HE2 0.16 -0.13 -0.05 -0.04 2.99 2.93 1f81A8 LYS 49 HE3 0.21 -0.08 -0.25 -0.04 2.99 2.83 1f81A8 THR 50 H -0.01 0.50 0.23 -0.55 8.28 8.45 1f81A8 THR 50 HA -0.02 0.04 0.36 -0.75 4.39 4.02 1f81A8 THR 50 HB -0.03 0.16 0.28 -0.04 4.32 4.69 1f81A8 THR 50 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1f81A8 ASN 51 H -0.01 0.69 -0.39 -0.55 8.53 8.27 1f81A8 ASN 51 HA -0.00 0.07 0.29 -0.75 4.76 4.37 1f81A8 ASN 51 HB2 0.00 0.14 0.03 -0.04 2.88 3.01 1f81A8 ASN 51 HB3 0.01 -0.17 -0.14 -0.04 2.79 2.44 1f81A8 ASN 51 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 1f81A8 ASN 51 HD22 0.00 0.00 -0.08 -0.04 7.74 7.63 1f81A8 GLY 52 H 0.01 0.06 -0.13 -0.55 8.43 7.81 1f81A8 GLY 52 HA2 0.00 0.11 0.47 -0.51 4.01 4.08 1f81A8 GLY 52 HA3 0.01 -0.01 0.36 -0.51 4.01 3.85 1f81A8 GLY 53 H -0.00 0.57 -0.44 -0.55 8.43 8.01 1f81A8 GLY 53 HA2 -0.01 0.01 0.21 -0.51 4.01 3.72 1f81A8 GLY 53 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.81 1f81A8 CYS 54 H 0.00 0.56 -0.21 -0.55 8.50 8.31 1f81A8 CYS 54 HA 0.01 0.20 0.63 -0.75 4.58 4.66 1f81A8 CYS 54 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1f81A8 CYS 54 HB3 0.04 -0.09 0.20 -0.04 2.97 3.07 1f81A8 PRO 55 HA -0.03 0.09 0.33 -0.51 4.44 4.33 1f81A8 PRO 55 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.21 1f81A8 PRO 55 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1f81A8 PRO 55 HG2 -0.06 -0.06 0.13 -0.04 2.03 2.00 1f81A8 PRO 55 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 1f81A8 PRO 55 HD2 -0.03 0.07 0.31 -0.04 3.68 3.99 1f81A8 PRO 55 HD3 -0.02 0.42 0.32 -0.04 3.65 4.34 1f81A8 VAL 56 H -0.07 0.19 -0.07 -0.55 8.24 7.73 1f81A8 VAL 56 HA -0.06 0.08 0.40 -0.75 4.13 3.80 1f81A8 VAL 56 HB -0.24 -0.02 0.08 -0.04 2.12 1.90 1f81A8 VAL 56 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.82 1f81A8 VAL 56 HG23 -0.25 0.02 0.04 -0.04 0.95 0.72 1f81A8 CYS 57 H 0.05 0.11 -0.19 -0.55 8.50 7.92 1f81A8 CYS 57 HA -0.01 0.09 0.37 -0.75 4.58 4.28 1f81A8 CYS 57 HB2 0.00 -0.01 0.20 -0.04 2.97 3.12 1f81A8 CYS 57 HB3 -0.05 0.01 0.07 -0.04 2.97 2.95 1f81A8 LYS 58 H -0.03 0.50 -0.15 -0.55 8.42 8.18 1f81A8 LYS 58 HA -0.07 0.01 0.33 -0.75 4.32 3.83 1f81A8 LYS 58 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 1f81A8 LYS 58 HB3 -0.03 0.05 0.12 -0.04 1.79 1.88 1f81A8 LYS 58 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.22 1f81A8 LYS 58 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1f81A8 LYS 58 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1f81A8 LYS 58 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1f81A8 LYS 58 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1f81A8 LYS 58 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 1f81A8 GLN 59 H -0.04 0.68 -0.15 -0.55 8.47 8.40 1f81A8 GLN 59 HA -0.05 -0.02 0.42 -0.75 4.36 3.96 1f81A8 GLN 59 HB2 -0.04 0.15 0.20 -0.04 2.15 2.42 1f81A8 GLN 59 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.89 1f81A8 GLN 59 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.30 1f81A8 GLN 59 HG3 -0.04 0.04 0.08 -0.04 2.39 2.43 1f81A8 GLN 59 HE21 -0.04 0.35 -0.50 -0.04 6.97 6.74 1f81A8 GLN 59 HE22 -0.05 -0.07 -0.15 -0.04 7.69 7.38 1f81A8 LEU 60 H -0.05 0.65 -0.06 -0.55 8.37 8.36 1f81A8 LEU 60 HA -0.04 -0.02 0.38 -0.75 4.35 3.92 1f81A8 LEU 60 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1f81A8 LEU 60 HB3 -0.10 0.09 0.13 -0.04 1.64 1.72 1f81A8 LEU 60 HG -0.04 -0.01 -0.25 -0.04 1.64 1.31 1f81A8 LEU 60 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1f81A8 LEU 60 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 1f81A8 ILE 61 H -0.19 0.74 -0.12 -0.55 8.25 8.13 1f81A8 ILE 61 HA -0.33 0.00 0.38 -0.75 4.18 3.48 1f81A8 ILE 61 HB -0.18 0.09 0.11 -0.04 1.89 1.87 1f81A8 ILE 61 HG12 -0.89 -0.03 -0.04 -0.04 1.49 0.48 1f81A8 ILE 61 HG13 -0.61 0.02 -0.00 -0.04 1.21 0.58 1f81A8 ILE 61 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.62 1f81A8 ILE 61 HD13 -0.23 -0.02 -0.23 -0.04 0.88 0.36 1f81A8 ALA 62 H -0.08 0.72 -0.06 -0.55 8.40 8.43 1f81A8 ALA 62 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1f81A8 ALA 62 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1f81A8 LEU 63 H -0.05 0.75 -0.08 -0.55 8.37 8.45 1f81A8 LEU 63 HA -0.07 -0.03 0.40 -0.75 4.35 3.89 1f81A8 LEU 63 HB2 -0.06 0.02 0.11 -0.04 1.64 1.67 1f81A8 LEU 63 HB3 -0.03 0.14 0.19 -0.04 1.64 1.90 1f81A8 LEU 63 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 1f81A8 LEU 63 HD13 -0.11 -0.03 -0.00 -0.04 0.93 0.74 1f81A8 LEU 63 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 1f81A8 CYS 64 H -0.01 0.71 -0.14 -0.55 8.50 8.52 1f81A8 CYS 64 HA 0.08 -0.04 0.39 -0.75 4.58 4.25 1f81A8 CYS 64 HB2 0.00 0.12 0.18 -0.04 2.97 3.23 1f81A8 CYS 64 HB3 0.13 -0.10 -0.02 -0.04 2.97 2.94 1f81A8 CYS 65 H 0.03 0.62 -0.23 -0.55 8.50 8.37 1f81A8 CYS 65 HA 0.04 0.00 0.40 -0.75 4.58 4.27 1f81A8 CYS 65 HB2 0.01 0.09 0.13 -0.04 2.97 3.15 1f81A8 CYS 65 HB3 0.04 0.06 0.17 -0.04 2.97 3.20 1f81A8 TYR 66 H 0.13 0.71 0.00 -0.55 8.29 8.58 1f81A8 TYR 66 HA -0.12 -0.01 0.36 -0.75 4.56 4.04 1f81A8 TYR 66 HB2 -0.00 0.03 0.13 -0.04 3.06 3.17 1f81A8 TYR 66 HB3 0.03 0.11 0.15 -0.04 2.98 3.22 1f81A8 TYR 66 HD2 0.08 0.02 -0.16 -0.04 7.15 7.05 1f81A8 TYR 66 HE2 0.09 -0.04 -0.03 -0.04 6.85 6.84 1f81A8 HIS 67 H 0.23 0.59 -0.23 -0.55 8.41 8.45 1f81A8 HIS 67 HA 0.13 -0.03 0.46 -0.75 4.63 4.43 1f81A8 HIS 67 HB2 0.08 -0.06 0.10 -0.04 3.26 3.35 1f81A8 HIS 67 HB3 0.05 0.16 0.21 -0.04 3.20 3.58 1f81A8 HIS 67 HD2 0.03 0.09 -0.12 -0.04 6.97 6.92 1f81A8 HIS 67 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.71 1f81A8 ALA 68 H 0.12 0.73 0.00 -0.55 8.40 8.72 1f81A8 ALA 68 HA 0.00 -0.07 0.34 -0.75 4.34 3.86 1f81A8 ALA 68 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 1f81A8 LYS 69 H -0.19 0.56 -0.23 -0.55 8.42 8.01 1f81A8 LYS 69 HA -0.10 0.01 0.37 -0.75 4.32 3.85 1f81A8 LYS 69 HB2 -0.67 0.15 0.08 -0.04 1.87 1.40 1f81A8 LYS 69 HB3 -0.19 -0.08 0.00 -0.04 1.79 1.48 1f81A8 LYS 69 HG2 -0.09 -0.04 0.00 -0.04 1.46 1.30 1f81A8 LYS 69 HG3 -0.12 0.20 -0.01 -0.04 1.46 1.48 1f81A8 LYS 69 HD2 -0.23 0.01 0.00 -0.04 1.69 1.42 1f81A8 LYS 69 HD3 -0.11 -0.05 -0.02 -0.04 1.68 1.46 1f81A8 LYS 69 HE2 -0.02 -0.02 -0.20 -0.04 2.99 2.71 1f81A8 LYS 69 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.80 1f81A8 HIS 70 H -0.46 0.35 -0.30 -0.55 8.41 7.47 1f81A8 HIS 70 HA -0.07 0.04 0.65 -0.75 4.63 4.49 1f81A8 HIS 70 HB2 -0.14 0.07 0.13 -0.04 3.26 3.28 1f81A8 HIS 70 HB3 -0.07 -0.12 0.05 -0.04 3.20 3.02 1f81A8 HIS 70 HD2 -0.10 0.06 -0.28 -0.04 6.97 6.61 1f81A8 HIS 70 HE1 -0.65 -0.11 -0.02 -0.04 7.75 6.93 1f81A8 CYS 71 H -0.23 0.53 0.10 -0.55 8.50 8.35 1f81A8 CYS 71 HA -0.08 -0.11 0.43 -0.75 4.58 4.06 1f81A8 CYS 71 HB2 -0.64 -0.03 0.00 -0.04 2.97 2.27 1f81A8 CYS 71 HB3 -0.13 0.09 -0.01 -0.04 2.97 2.88 1f81A8 GLN 72 H 0.01 -0.11 0.20 -0.55 8.47 8.02 1f81A8 GLN 72 HA 0.02 0.26 0.76 -0.75 4.36 4.66 1f81A8 GLN 72 HB2 0.02 -0.01 0.04 -0.04 2.15 2.15 1f81A8 GLN 72 HB3 0.01 0.13 -0.02 -0.04 2.02 2.10 1f81A8 GLN 72 HG2 0.02 -0.05 -0.08 -0.04 2.40 2.25 1f81A8 GLN 72 HG3 0.01 0.01 0.00 -0.04 2.39 2.38 1f81A8 GLN 72 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 1f81A8 GLN 72 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 1f81A8 GLU 73 H 0.03 -0.06 0.12 -0.55 8.60 8.15 1f81A8 GLU 73 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 1f81A8 GLU 73 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1f81A8 GLU 73 HB3 0.06 0.01 0.06 -0.04 1.99 2.08 1f81A8 GLU 73 HG2 0.04 0.08 -0.14 -0.04 2.34 2.28 1f81A8 GLU 73 HG3 0.04 -0.08 -0.63 -0.04 2.34 1.63 1f81A8 ASN 74 H 0.05 0.10 0.19 -0.55 8.53 8.32 1f81A8 ASN 74 HA 0.11 0.19 0.55 -0.75 4.76 4.85 1f81A8 ASN 74 HB2 0.06 0.05 0.14 -0.04 2.88 3.09 1f81A8 ASN 74 HB3 0.05 -0.03 0.02 -0.04 2.79 2.80 1f81A8 ASN 74 HD21 0.18 -0.03 0.21 -0.04 7.03 7.35 1f81A8 ASN 74 HD22 0.54 -0.00 0.05 -0.04 7.74 8.28 1f81A8 LYS 75 H 0.04 0.01 -0.21 -0.55 8.42 7.70 1f81A8 LYS 75 HA 0.02 0.21 0.66 -0.75 4.32 4.45 1f81A8 LYS 75 HB2 0.02 -0.04 0.10 -0.04 1.87 1.90 1f81A8 LYS 75 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1f81A8 LYS 75 HG2 0.02 0.08 -0.08 -0.04 1.46 1.43 1f81A8 LYS 75 HG3 0.02 -0.10 -0.07 -0.04 1.46 1.28 1f81A8 LYS 75 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1f81A8 LYS 75 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1f81A8 LYS 75 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1f81A8 LYS 75 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1f81A8 CYS 76 H 0.03 0.28 -0.75 -0.55 8.50 7.52 1f81A8 CYS 76 HA 0.04 0.04 0.39 -0.75 4.58 4.30 1f81A8 CYS 76 HB2 0.08 0.23 -0.03 -0.04 2.97 3.20 1f81A8 CYS 76 HB3 0.04 -0.00 -0.03 -0.04 2.97 2.94 1f81A8 PRO 77 HA -0.02 0.10 0.35 -0.51 4.44 4.36 1f81A8 PRO 77 HB2 -0.03 0.05 -0.18 -0.04 2.28 2.08 1f81A8 PRO 77 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1f81A8 PRO 77 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1f81A8 PRO 77 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1f81A8 PRO 77 HD2 0.03 0.02 0.21 -0.04 3.68 3.91 1f81A8 PRO 77 HD3 0.01 0.22 0.22 -0.04 3.65 4.05 1f81A8 VAL 78 H -0.05 0.02 -0.15 -0.55 8.24 7.52 1f81A8 VAL 78 HA -0.06 0.08 0.36 -0.75 4.13 3.75 1f81A8 VAL 78 HB -0.21 -0.06 0.05 -0.04 2.12 1.86 1f81A8 VAL 78 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 1f81A8 VAL 78 HG23 -0.28 -0.00 -0.02 -0.04 0.95 0.61 1f81A8 PRO 79 HA -0.17 0.12 0.40 -0.51 4.44 4.28 1f81A8 PRO 79 HB2 -0.70 -0.01 0.05 -0.04 2.28 1.57 1f81A8 PRO 79 HB3 -0.22 0.10 0.12 -0.04 2.02 1.97 1f81A8 PRO 79 HG2 0.13 -0.02 0.00 -0.04 2.03 2.10 1f81A8 PRO 79 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 1f81A8 PRO 79 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 1f81A8 PRO 79 HD3 -0.04 0.31 0.25 -0.04 3.65 4.12 1f81A8 PHE 80 H -0.45 0.17 0.09 -0.55 8.34 7.60 1f81A8 PHE 80 HA -0.03 0.00 0.36 -0.75 4.62 4.20 1f81A8 PHE 80 HB2 -0.01 0.19 0.08 -0.04 3.15 3.36 1f81A8 PHE 80 HB3 -0.01 -0.01 -0.00 -0.04 3.06 3.00 1f81A8 PHE 80 HD2 -0.01 0.06 -0.18 -0.04 7.28 7.11 1f81A8 PHE 80 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 1f81A8 PHE 80 HZ -0.01 0.07 -0.12 -0.04 7.32 7.22 1f81A8 CYS 81 H 0.09 0.71 -0.61 -0.55 8.50 8.14 1f81A8 CYS 81 HA 0.10 0.07 0.27 -0.75 4.58 4.26 1f81A8 CYS 81 HB2 0.10 0.03 -0.00 -0.04 2.97 3.06 1f81A8 CYS 81 HB3 0.03 0.08 -0.00 -0.04 2.97 3.04 1f81A8 LEU 82 H -0.07 0.18 -0.26 -0.55 8.37 7.67 1f81A8 LEU 82 HA -0.38 0.12 0.34 -0.75 4.35 3.67 1f81A8 LEU 82 HB2 -0.14 -0.12 0.06 -0.04 1.64 1.40 1f81A8 LEU 82 HB3 -0.26 0.04 0.03 -0.04 1.64 1.41 1f81A8 LEU 82 HG -0.05 0.03 0.01 -0.04 1.64 1.59 1f81A8 LEU 82 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 1f81A8 LEU 82 HD23 0.00 -0.09 -0.01 -0.04 0.89 0.75 1f81A8 ASN 83 H -0.13 0.04 -0.17 -0.55 8.53 7.72 1f81A8 ASN 83 HA -0.06 0.02 0.35 -0.75 4.76 4.31 1f81A8 ASN 83 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.87 1f81A8 ASN 83 HB3 0.03 0.08 0.14 -0.04 2.79 3.00 1f81A8 ASN 83 HD21 0.08 0.04 -0.23 -0.04 7.03 6.89 1f81A8 ASN 83 HD22 0.06 -0.01 -0.12 -0.04 7.74 7.63 1f81A8 ILE 84 H -0.00 0.65 -0.21 -0.55 8.25 8.13 1f81A8 ILE 84 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 1f81A8 ILE 84 HB 0.03 0.13 0.03 -0.04 1.89 2.04 1f81A8 ILE 84 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.41 1f81A8 ILE 84 HG13 0.10 0.02 -0.07 -0.04 1.21 1.22 1f81A8 ILE 84 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1f81A8 ILE 84 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.68 1f81A8 LYS 85 H -0.07 0.65 -0.02 -0.55 8.42 8.43 1f81A8 LYS 85 HA 0.02 0.01 0.32 -0.75 4.32 3.91 1f81A8 LYS 85 HB2 -0.09 0.01 0.12 -0.04 1.87 1.87 1f81A8 LYS 85 HB3 0.08 -0.04 -0.04 -0.04 1.79 1.76 1f81A8 LYS 85 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 1f81A8 LYS 85 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 1f81A8 LYS 85 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1f81A8 LYS 85 HD3 -0.00 0.13 -0.06 -0.04 1.68 1.70 1f81A8 LYS 85 HE2 -0.01 -0.13 -0.33 -0.04 2.99 2.49 1f81A8 LYS 85 HE3 0.05 -0.05 -0.15 -0.04 2.99 2.79 1f81A8 HIS 86 H -0.17 0.67 -0.10 -0.55 8.41 8.26 1f81A8 HIS 86 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1f81A8 HIS 86 HB2 0.01 0.02 0.08 -0.04 3.26 3.34 1f81A8 HIS 86 HB3 0.01 -0.09 0.02 -0.04 3.20 3.10 1f81A8 HIS 86 HD2 0.00 -0.07 -0.10 -0.04 6.97 6.76 1f81A8 HIS 86 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1f81A8 LYS 87 H 0.07 0.64 -0.20 -0.55 8.42 8.37 1f81A8 LYS 87 HA 0.05 0.06 0.55 -0.75 4.32 4.22 1f81A8 LYS 87 HB2 0.04 0.10 0.08 -0.04 1.87 2.04 1f81A8 LYS 87 HB3 0.03 -0.10 0.06 -0.04 1.79 1.74 1f81A8 LYS 87 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.37 1f81A8 LYS 87 HG3 0.07 0.04 -0.01 -0.04 1.46 1.52 1f81A8 LYS 87 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1f81A8 LYS 87 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 1f81A8 LYS 87 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1f81A8 LYS 87 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95