============================================================================= 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 -8.877 7.961 3.975 -99.200 -91.000 HIS 42 0.900 7.631 2.906 -6.667 -99.200 -91.000 TYR 66 0.840 -2.393 -9.001 7.266 -99.200 -91.000 HIS 67 0.900 -8.079 -5.040 1.294 -99.200 -91.000 HIS 70 0.900 -7.714 -10.554 6.906 -99.200 -91.000 PHE 80 1.000 -0.807 -4.893 -7.622 -99.200 -91.000 HIS 86 0.900 -11.037 -12.664 -8.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f81A11 SER 1 H 0.01 0.00 0.11 -0.55 8.46 8.03 1f81A11 SER 1 HA 0.01 0.08 0.21 -0.75 4.49 4.03 1f81A11 SER 1 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1f81A11 SER 1 HB3 0.01 0.10 0.08 -0.04 3.93 4.07 1f81A11 PRO 2 HA 0.01 0.11 0.40 -0.51 4.44 4.44 1f81A11 PRO 2 HB2 0.01 0.01 0.09 -0.04 2.28 2.34 1f81A11 PRO 2 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1f81A11 PRO 2 HG2 0.00 0.09 0.09 -0.04 2.03 2.18 1f81A11 PRO 2 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1f81A11 PRO 2 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1f81A11 PRO 2 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1f81A11 GLN 3 H 0.01 0.13 -0.19 -0.55 8.47 7.87 1f81A11 GLN 3 HA 0.02 0.11 0.37 -0.75 4.36 4.10 1f81A11 GLN 3 HB2 0.02 -0.06 0.06 -0.04 2.15 2.12 1f81A11 GLN 3 HB3 0.02 0.08 -0.01 -0.04 2.02 2.08 1f81A11 GLN 3 HG2 0.01 -0.06 0.05 -0.04 2.40 2.37 1f81A11 GLN 3 HG3 0.01 0.06 0.02 -0.04 2.39 2.45 1f81A11 GLN 3 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1f81A11 GLN 3 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1f81A11 GLU 4 H 0.02 0.05 -0.20 -0.55 8.60 7.92 1f81A11 GLU 4 HA 0.03 0.08 0.41 -0.75 4.29 4.06 1f81A11 GLU 4 HB2 0.01 -0.00 0.10 -0.04 2.09 2.17 1f81A11 GLU 4 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1f81A11 GLU 4 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 1f81A11 GLU 4 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1f81A11 SER 5 H 0.01 0.71 -0.02 -0.55 8.46 8.61 1f81A11 SER 5 HA 0.01 -0.00 0.35 -0.75 4.49 4.10 1f81A11 SER 5 HB2 0.01 0.06 0.10 -0.04 3.95 4.07 1f81A11 SER 5 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1f81A11 ARG 6 H 0.01 0.62 -0.21 -0.55 8.46 8.33 1f81A11 ARG 6 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 1f81A11 ARG 6 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1f81A11 ARG 6 HB3 0.02 0.10 0.21 -0.04 1.80 2.09 1f81A11 ARG 6 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1f81A11 ARG 6 HG3 0.01 0.01 -0.15 -0.04 1.67 1.51 1f81A11 ARG 6 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1f81A11 ARG 6 HD3 -0.03 -0.09 0.07 -0.04 3.22 3.13 1f81A11 ARG 7 H 0.05 0.61 -0.01 -0.55 8.46 8.55 1f81A11 ARG 7 HA 0.14 -0.00 0.40 -0.75 4.34 4.13 1f81A11 ARG 7 HB2 0.08 0.10 0.22 -0.04 1.90 2.26 1f81A11 ARG 7 HB3 0.16 -0.03 0.04 -0.04 1.80 1.93 1f81A11 ARG 7 HG2 0.23 -0.01 0.05 -0.04 1.67 1.91 1f81A11 ARG 7 HG3 0.12 0.00 0.10 -0.04 1.67 1.85 1f81A11 ARG 7 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.10 1f81A11 ARG 7 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 1f81A11 LEU 8 H 0.04 0.67 -0.16 -0.55 8.37 8.37 1f81A11 LEU 8 HA 0.03 0.02 0.52 -0.75 4.35 4.17 1f81A11 LEU 8 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 1f81A11 LEU 8 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1f81A11 LEU 8 HG 0.02 0.10 -0.00 -0.04 1.64 1.73 1f81A11 LEU 8 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.79 1f81A11 LEU 8 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1f81A11 SER 9 H -0.00 0.69 -0.03 -0.55 8.46 8.58 1f81A11 SER 9 HA -0.02 -0.05 0.45 -0.75 4.49 4.12 1f81A11 SER 9 HB2 -0.02 0.10 0.23 -0.04 3.95 4.21 1f81A11 SER 9 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.86 1f81A11 ILE 10 H -0.06 0.73 -0.09 -0.55 8.25 8.28 1f81A11 ILE 10 HA -0.16 -0.02 0.44 -0.75 4.18 3.69 1f81A11 ILE 10 HB -0.37 0.13 0.17 -0.04 1.89 1.78 1f81A11 ILE 10 HG12 -0.21 -0.05 0.02 -0.04 1.49 1.21 1f81A11 ILE 10 HG13 -0.13 0.09 0.05 -0.04 1.21 1.18 1f81A11 ILE 10 HG23 -1.04 -0.01 -0.06 -0.04 0.93 -0.22 1f81A11 ILE 10 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 1f81A11 GLN 11 H -0.01 0.60 -0.13 -0.55 8.47 8.38 1f81A11 GLN 11 HA 0.07 -0.00 0.38 -0.75 4.36 4.06 1f81A11 GLN 11 HB2 0.04 0.12 0.25 -0.04 2.15 2.52 1f81A11 GLN 11 HB3 0.04 -0.07 0.04 -0.04 2.02 1.99 1f81A11 GLN 11 HG2 0.12 -0.03 0.04 -0.04 2.40 2.49 1f81A11 GLN 11 HG3 0.27 0.09 0.11 -0.04 2.39 2.82 1f81A11 GLN 11 HE21 0.12 0.37 -0.44 -0.04 6.97 6.98 1f81A11 GLN 11 HE22 0.05 -0.08 -0.13 -0.04 7.69 7.49 1f81A11 ARG 12 H -0.00 0.72 -0.07 -0.55 8.46 8.55 1f81A11 ARG 12 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 1f81A11 ARG 12 HB2 -0.01 0.11 0.19 -0.04 1.90 2.15 1f81A11 ARG 12 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.71 1f81A11 ARG 12 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1f81A11 ARG 12 HG3 0.00 0.19 0.00 -0.04 1.67 1.83 1f81A11 ARG 12 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 1f81A11 ARG 12 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1f81A11 CYS 13 H -0.03 0.75 -0.04 -0.55 8.50 8.63 1f81A11 CYS 13 HA -0.01 -0.06 0.43 -0.75 4.58 4.18 1f81A11 CYS 13 HB2 -0.06 0.17 0.24 -0.04 2.97 3.28 1f81A11 CYS 13 HB3 -0.03 -0.06 0.03 -0.04 2.97 2.87 1f81A11 ILE 14 H -0.00 0.71 -0.13 -0.55 8.25 8.27 1f81A11 ILE 14 HA 0.04 -0.04 0.43 -0.75 4.18 3.86 1f81A11 ILE 14 HB 0.10 0.16 0.20 -0.04 1.89 2.31 1f81A11 ILE 14 HG12 0.12 -0.02 0.02 -0.04 1.49 1.57 1f81A11 ILE 14 HG13 -0.02 0.16 0.04 -0.04 1.21 1.35 1f81A11 ILE 14 HG23 0.28 -0.02 -0.06 -0.04 0.93 1.09 1f81A11 ILE 14 HD13 0.23 -0.02 -0.10 -0.04 0.88 0.95 1f81A11 GLN 15 H 0.04 0.64 -0.08 -0.55 8.47 8.53 1f81A11 GLN 15 HA 0.07 -0.01 0.46 -0.75 4.36 4.13 1f81A11 GLN 15 HB2 0.02 0.09 0.18 -0.04 2.15 2.41 1f81A11 GLN 15 HB3 0.04 -0.08 0.08 -0.04 2.02 2.03 1f81A11 GLN 15 HG2 0.03 0.13 0.03 -0.04 2.40 2.56 1f81A11 GLN 15 HG3 0.03 -0.06 0.03 -0.04 2.39 2.34 1f81A11 GLN 15 HE21 0.06 0.52 0.14 -0.04 6.97 7.65 1f81A11 GLN 15 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.67 1f81A11 SER 16 H 0.02 0.65 -0.11 -0.55 8.46 8.47 1f81A11 SER 16 HA 0.03 -0.06 0.38 -0.75 4.49 4.09 1f81A11 SER 16 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1f81A11 SER 16 HB3 0.00 0.17 0.13 -0.04 3.93 4.18 1f81A11 LEU 17 H 0.02 0.66 -0.12 -0.55 8.37 8.38 1f81A11 LEU 17 HA 0.02 -0.02 0.45 -0.75 4.35 4.04 1f81A11 LEU 17 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1f81A11 LEU 17 HB3 -0.01 0.13 0.25 -0.04 1.64 1.96 1f81A11 LEU 17 HG -0.08 -0.02 -0.29 -0.04 1.64 1.21 1f81A11 LEU 17 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1f81A11 LEU 17 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 1f81A11 VAL 18 H 0.00 0.77 0.06 -0.55 8.24 8.53 1f81A11 VAL 18 HA -0.06 -0.03 0.39 -0.75 4.13 3.67 1f81A11 VAL 18 HB 0.06 0.10 0.21 -0.04 2.12 2.45 1f81A11 VAL 18 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 1f81A11 VAL 18 HG23 0.02 0.00 0.05 -0.04 0.95 0.99 1f81A11 HIS 19 H 0.11 0.73 -0.12 -0.55 8.41 8.58 1f81A11 HIS 19 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 1f81A11 HIS 19 HB2 0.01 -0.00 0.10 -0.04 3.26 3.33 1f81A11 HIS 19 HB3 0.00 0.10 0.21 -0.04 3.20 3.46 1f81A11 HIS 19 HD2 -0.00 0.07 -0.20 -0.04 6.97 6.79 1f81A11 HIS 19 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1f81A11 ALA 20 H 0.17 0.71 -0.05 -0.55 8.40 8.67 1f81A11 ALA 20 HA 0.11 -0.06 0.39 -0.75 4.34 4.02 1f81A11 ALA 20 HB3 0.07 -0.02 0.18 -0.04 1.41 1.61 1f81A11 CYS 21 H -0.01 0.64 -0.21 -0.55 8.50 8.37 1f81A11 CYS 21 HA -0.03 0.02 0.37 -0.75 4.58 4.20 1f81A11 CYS 21 HB2 -0.04 0.06 0.09 -0.04 2.97 3.03 1f81A11 CYS 21 HB3 -0.04 -0.06 -0.18 -0.04 2.97 2.65 1f81A11 GLN 22 H -0.07 0.60 -0.05 -0.55 8.47 8.40 1f81A11 GLN 22 HA -0.05 0.01 0.50 -0.75 4.36 4.07 1f81A11 GLN 22 HB2 -0.13 0.11 0.15 -0.04 2.15 2.24 1f81A11 GLN 22 HB3 -0.08 -0.10 0.04 -0.04 2.02 1.85 1f81A11 GLN 22 HG2 -0.04 0.02 0.06 -0.04 2.40 2.40 1f81A11 GLN 22 HG3 -0.03 -0.07 -0.00 -0.04 2.39 2.25 1f81A11 GLN 22 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 1f81A11 GLN 22 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.68 1f81A11 CYS 23 H -0.18 0.62 -0.17 -0.55 8.50 8.22 1f81A11 CYS 23 HA -0.14 -0.04 0.40 -0.75 4.58 4.06 1f81A11 CYS 23 HB2 -0.59 0.01 0.02 -0.04 2.97 2.36 1f81A11 CYS 23 HB3 -0.09 0.09 0.20 -0.04 2.97 3.13 1f81A11 ARG 24 H -0.05 0.43 0.18 -0.55 8.46 8.47 1f81A11 ARG 24 HA -0.02 0.13 0.50 -0.75 4.34 4.20 1f81A11 ARG 24 HB2 -0.02 0.01 0.20 -0.04 1.90 2.04 1f81A11 ARG 24 HB3 -0.02 -0.07 0.20 -0.04 1.80 1.87 1f81A11 ARG 24 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.57 1f81A11 ARG 24 HG3 -0.03 0.16 -0.17 -0.04 1.67 1.58 1f81A11 ARG 24 HD2 -0.02 -0.09 0.06 -0.04 3.22 3.13 1f81A11 ARG 24 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 1f81A11 ASN 25 H -0.01 0.72 -0.65 -0.55 8.53 8.05 1f81A11 ASN 25 HA -0.00 0.13 0.79 -0.75 4.76 4.93 1f81A11 ASN 25 HB2 -0.00 0.08 -0.12 -0.04 2.88 2.80 1f81A11 ASN 25 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 1f81A11 ASN 25 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 1f81A11 ASN 25 HD22 0.02 0.05 -0.26 -0.04 7.74 7.51 1f81A11 ALA 26 H 0.00 0.23 0.04 -0.55 8.40 8.12 1f81A11 ALA 26 HA 0.01 0.13 0.38 -0.75 4.34 4.11 1f81A11 ALA 26 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1f81A11 ASN 27 H 0.01 -0.02 -0.57 -0.55 8.53 7.41 1f81A11 ASN 27 HA 0.01 0.16 0.50 -0.75 4.76 4.67 1f81A11 ASN 27 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.77 1f81A11 ASN 27 HB3 0.01 0.01 0.08 -0.04 2.79 2.86 1f81A11 ASN 27 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1f81A11 ASN 27 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1f81A11 CYS 28 H 0.03 0.47 -0.35 -0.55 8.50 8.09 1f81A11 CYS 28 HA 0.04 -0.05 0.41 -0.75 4.58 4.22 1f81A11 CYS 28 HB2 0.07 0.06 0.13 -0.04 2.97 3.19 1f81A11 CYS 28 HB3 0.07 0.08 0.07 -0.04 2.97 3.15 1f81A11 SER 29 H 0.02 0.07 0.21 -0.55 8.46 8.21 1f81A11 SER 29 HA 0.01 0.15 0.41 -0.75 4.49 4.30 1f81A11 SER 29 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 1f81A11 SER 29 HB3 0.00 0.08 0.11 -0.04 3.93 4.09 1f81A11 LEU 30 H -0.01 0.03 -0.05 -0.55 8.37 7.79 1f81A11 LEU 30 HA -0.05 0.09 0.36 -0.75 4.35 4.00 1f81A11 LEU 30 HB2 -0.08 0.06 0.11 -0.04 1.64 1.70 1f81A11 LEU 30 HB3 -0.12 -0.28 0.06 -0.04 1.64 1.26 1f81A11 LEU 30 HG -0.11 0.03 0.08 -0.04 1.64 1.60 1f81A11 LEU 30 HD13 -0.55 0.02 0.02 -0.04 0.93 0.38 1f81A11 LEU 30 HD23 -0.13 0.01 0.04 -0.04 0.89 0.77 1f81A11 PRO 31 HA -0.01 0.16 0.42 -0.51 4.44 4.51 1f81A11 PRO 31 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.28 1f81A11 PRO 31 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1f81A11 PRO 31 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 1f81A11 PRO 31 HG3 -0.01 0.14 0.15 -0.04 2.03 2.27 1f81A11 PRO 31 HD2 -0.03 -0.00 0.24 -0.04 3.68 3.84 1f81A11 PRO 31 HD3 -0.02 0.24 0.19 -0.04 3.65 4.02 1f81A11 SER 32 H -0.04 0.14 -0.17 -0.55 8.46 7.84 1f81A11 SER 32 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1f81A11 SER 32 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 1f81A11 SER 32 HB3 -0.06 0.02 0.03 -0.04 3.93 3.88 1f81A11 CYS 33 H -0.04 0.10 -0.34 -0.55 8.50 7.66 1f81A11 CYS 33 HA 0.06 0.11 0.44 -0.75 4.58 4.44 1f81A11 CYS 33 HB2 -0.02 -0.05 0.09 -0.04 2.97 2.94 1f81A11 CYS 33 HB3 0.02 0.13 0.11 -0.04 2.97 3.18 1f81A11 GLN 34 H 0.01 0.59 -0.11 -0.55 8.47 8.41 1f81A11 GLN 34 HA 0.02 0.05 0.36 -0.75 4.36 4.04 1f81A11 GLN 34 HB2 0.00 0.07 0.14 -0.04 2.15 2.33 1f81A11 GLN 34 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 1f81A11 GLN 34 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 1f81A11 GLN 34 HG3 0.01 0.06 -0.12 -0.04 2.39 2.31 1f81A11 GLN 34 HE21 0.01 0.59 0.07 -0.04 6.97 7.61 1f81A11 GLN 34 HE22 0.00 -0.11 -0.00 -0.04 7.69 7.54 1f81A11 LYS 35 H 0.00 0.60 -0.20 -0.55 8.42 8.26 1f81A11 LYS 35 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 1f81A11 LYS 35 HB2 -0.00 0.06 0.11 -0.04 1.87 2.00 1f81A11 LYS 35 HB3 -0.00 0.07 0.20 -0.04 1.79 2.01 1f81A11 LYS 35 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1f81A11 LYS 35 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.38 1f81A11 LYS 35 HD2 -0.00 0.04 -0.10 -0.04 1.69 1.59 1f81A11 LYS 35 HD3 0.00 -0.05 -0.39 -0.04 1.68 1.21 1f81A11 LYS 35 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1f81A11 LYS 35 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1f81A11 MET 36 H 0.01 0.67 -0.07 -0.55 8.47 8.54 1f81A11 MET 36 HA 0.02 -0.05 0.41 -0.75 4.52 4.15 1f81A11 MET 36 HB2 0.03 0.15 0.17 -0.04 2.15 2.46 1f81A11 MET 36 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1f81A11 MET 36 HG2 0.01 0.08 0.05 -0.04 2.63 2.72 1f81A11 MET 36 HG3 0.02 -0.05 -0.30 -0.04 2.56 2.19 1f81A11 MET 36 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1f81A11 LYS 37 H 0.03 0.74 -0.10 -0.55 8.42 8.54 1f81A11 LYS 37 HA 0.02 -0.00 0.38 -0.75 4.32 3.97 1f81A11 LYS 37 HB2 0.02 0.10 0.16 -0.04 1.87 2.12 1f81A11 LYS 37 HB3 0.02 -0.06 0.00 -0.04 1.79 1.71 1f81A11 LYS 37 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 1f81A11 LYS 37 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 1f81A11 LYS 37 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.53 1f81A11 LYS 37 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.56 1f81A11 LYS 37 HE2 0.01 0.06 0.04 -0.04 2.99 3.06 1f81A11 LYS 37 HE3 0.04 -0.05 0.08 -0.04 2.99 3.02 1f81A11 ARG 38 H 0.03 0.69 -0.14 -0.55 8.46 8.48 1f81A11 ARG 38 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 1f81A11 ARG 38 HB2 0.02 0.14 0.23 -0.04 1.90 2.24 1f81A11 ARG 38 HB3 0.04 -0.09 0.04 -0.04 1.80 1.74 1f81A11 ARG 38 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1f81A11 ARG 38 HG3 0.02 0.11 0.07 -0.04 1.67 1.83 1f81A11 ARG 38 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.13 1f81A11 ARG 38 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1f81A11 VAL 39 H 0.04 0.73 -0.02 -0.55 8.24 8.44 1f81A11 VAL 39 HA 0.11 -0.06 0.40 -0.75 4.13 3.82 1f81A11 VAL 39 HB 0.04 0.13 0.17 -0.04 2.12 2.42 1f81A11 VAL 39 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.86 1f81A11 VAL 39 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1f81A11 VAL 40 H 0.05 0.77 -0.09 -0.55 8.24 8.42 1f81A11 VAL 40 HA 0.08 -0.03 0.42 -0.75 4.13 3.85 1f81A11 VAL 40 HB 0.03 0.12 0.19 -0.04 2.12 2.41 1f81A11 VAL 40 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 1f81A11 VAL 40 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 1f81A11 GLN 41 H 0.03 0.73 -0.01 -0.55 8.47 8.68 1f81A11 GLN 41 HA -0.01 -0.00 0.38 -0.75 4.36 3.98 1f81A11 GLN 41 HB2 0.03 0.10 0.20 -0.04 2.15 2.44 1f81A11 GLN 41 HB3 0.01 -0.06 0.02 -0.04 2.02 1.94 1f81A11 GLN 41 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 1f81A11 GLN 41 HG3 0.01 0.07 0.10 -0.04 2.39 2.53 1f81A11 GLN 41 HE21 0.02 0.37 -0.49 -0.04 6.97 6.82 1f81A11 GLN 41 HE22 0.02 -0.06 -0.14 -0.04 7.69 7.46 1f81A11 HIS 42 H 0.09 0.73 -0.12 -0.55 8.41 8.57 1f81A11 HIS 42 HA 0.01 -0.03 0.39 -0.75 4.63 4.24 1f81A11 HIS 42 HB2 0.01 0.00 0.09 -0.04 3.26 3.33 1f81A11 HIS 42 HB3 0.02 0.12 0.20 -0.04 3.20 3.49 1f81A11 HIS 42 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 1f81A11 HIS 42 HE1 0.01 -0.10 -0.09 -0.04 7.75 7.52 1f81A11 THR 43 H 0.06 0.73 -0.10 -0.55 8.28 8.42 1f81A11 THR 43 HA -0.09 -0.12 0.36 -0.75 4.39 3.79 1f81A11 THR 43 HB 0.13 0.14 0.19 -0.04 4.32 4.75 1f81A11 THR 43 HG23 0.16 -0.03 -0.04 -0.04 1.22 1.28 1f81A11 LYS 44 H -0.00 0.69 -0.05 -0.55 8.42 8.50 1f81A11 LYS 44 HA 0.01 -0.03 0.37 -0.75 4.32 3.91 1f81A11 LYS 44 HB2 -0.02 0.03 0.11 -0.04 1.87 1.94 1f81A11 LYS 44 HB3 -0.03 0.07 0.13 -0.04 1.79 1.92 1f81A11 LYS 44 HG2 -0.04 0.00 -0.09 -0.04 1.46 1.29 1f81A11 LYS 44 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.35 1f81A11 LYS 44 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1f81A11 LYS 44 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1f81A11 LYS 44 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 1f81A11 LYS 44 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1f81A11 GLY 45 H -0.10 0.61 -0.16 -0.55 8.43 8.23 1f81A11 GLY 45 HA2 -0.05 0.00 0.46 -0.51 4.01 3.91 1f81A11 GLY 45 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.69 1f81A11 CYS 46 H -0.25 0.69 -0.01 -0.55 8.50 8.38 1f81A11 CYS 46 HA -0.10 -0.10 0.36 -0.75 4.58 4.00 1f81A11 CYS 46 HB2 -0.64 0.12 0.07 -0.04 2.97 2.49 1f81A11 CYS 46 HB3 -0.13 0.14 0.22 -0.04 2.97 3.16 1f81A11 LYS 47 H -0.02 0.20 0.35 -0.55 8.42 8.39 1f81A11 LYS 47 HA -0.00 0.15 0.43 -0.75 4.32 4.15 1f81A11 LYS 47 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 1f81A11 LYS 47 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 1f81A11 LYS 47 HG2 -0.01 0.07 0.20 -0.04 1.46 1.68 1f81A11 LYS 47 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.46 1f81A11 LYS 47 HD2 -0.01 0.13 0.03 -0.04 1.69 1.80 1f81A11 LYS 47 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.71 1f81A11 LYS 47 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1f81A11 LYS 47 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.96 1f81A11 ARG 48 H 0.01 0.01 -0.44 -0.55 8.46 7.49 1f81A11 ARG 48 HA 0.02 0.17 0.56 -0.75 4.34 4.33 1f81A11 ARG 48 HB2 0.04 -0.01 -0.04 -0.04 1.90 1.86 1f81A11 ARG 48 HB3 0.03 -0.08 0.08 -0.04 1.80 1.80 1f81A11 ARG 48 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.56 1f81A11 ARG 48 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1f81A11 ARG 48 HD2 0.01 0.02 -0.06 -0.04 3.22 3.16 1f81A11 ARG 48 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1f81A11 LYS 49 H 0.02 0.64 -0.40 -0.55 8.42 8.12 1f81A11 LYS 49 HA 0.04 -0.11 0.33 -0.75 4.32 3.82 1f81A11 LYS 49 HB2 0.02 0.23 0.18 -0.04 1.87 2.26 1f81A11 LYS 49 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 1f81A11 LYS 49 HG2 0.02 -0.04 -0.24 -0.04 1.46 1.15 1f81A11 LYS 49 HG3 0.03 -0.09 -0.01 -0.04 1.46 1.36 1f81A11 LYS 49 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.68 1f81A11 LYS 49 HD3 0.13 -0.06 -0.07 -0.04 1.68 1.65 1f81A11 LYS 49 HE2 0.15 -0.04 -0.09 -0.04 2.99 2.96 1f81A11 LYS 49 HE3 0.06 0.18 0.01 -0.04 2.99 3.20 1f81A11 THR 50 H 0.01 0.12 0.03 -0.55 8.28 7.89 1f81A11 THR 50 HA -0.00 0.10 0.32 -0.75 4.39 4.05 1f81A11 THR 50 HB 0.00 0.19 0.10 -0.04 4.32 4.57 1f81A11 THR 50 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.12 1f81A11 ASN 51 H 0.01 0.72 -0.49 -0.55 8.53 8.22 1f81A11 ASN 51 HA 0.01 0.03 0.33 -0.75 4.76 4.37 1f81A11 ASN 51 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 1f81A11 ASN 51 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.71 1f81A11 ASN 51 HD21 0.01 0.00 0.11 -0.04 7.03 7.11 1f81A11 ASN 51 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 1f81A11 GLY 52 H 0.02 0.63 -0.29 -0.55 8.43 8.24 1f81A11 GLY 52 HA2 0.01 0.17 0.68 -0.51 4.01 4.35 1f81A11 GLY 52 HA3 0.02 -0.05 0.32 -0.51 4.01 3.78 1f81A11 GLY 53 H 0.01 0.67 -0.60 -0.55 8.43 7.96 1f81A11 GLY 53 HA2 -0.00 0.11 0.34 -0.51 4.01 3.95 1f81A11 GLY 53 HA3 0.00 0.05 0.43 -0.51 4.01 3.98 1f81A11 CYS 54 H 0.01 0.70 -0.36 -0.55 8.50 8.30 1f81A11 CYS 54 HA 0.01 0.09 0.32 -0.75 4.58 4.24 1f81A11 CYS 54 HB2 0.05 0.14 -0.20 -0.04 2.97 2.92 1f81A11 CYS 54 HB3 0.05 -0.11 0.00 -0.04 2.97 2.88 1f81A11 PRO 55 HA -0.01 0.13 0.32 -0.51 4.44 4.36 1f81A11 PRO 55 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 1f81A11 PRO 55 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 1f81A11 PRO 55 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1f81A11 PRO 55 HG3 -0.02 0.10 0.05 -0.04 2.03 2.12 1f81A11 PRO 55 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1f81A11 PRO 55 HD3 -0.01 0.19 0.05 -0.04 3.65 3.83 1f81A11 VAL 56 H -0.04 0.12 -0.26 -0.55 8.24 7.50 1f81A11 VAL 56 HA -0.03 0.09 0.43 -0.75 4.13 3.86 1f81A11 VAL 56 HB -0.14 -0.04 0.05 -0.04 2.12 1.95 1f81A11 VAL 56 HG13 -0.06 0.03 -0.07 -0.04 0.97 0.82 1f81A11 VAL 56 HG23 -0.18 0.02 0.02 -0.04 0.95 0.76 1f81A11 CYS 57 H 0.07 0.11 -0.13 -0.55 8.50 8.00 1f81A11 CYS 57 HA 0.06 0.07 0.40 -0.75 4.58 4.35 1f81A11 CYS 57 HB2 0.03 0.09 0.14 -0.04 2.97 3.19 1f81A11 CYS 57 HB3 0.00 0.05 0.04 -0.04 2.97 3.02 1f81A11 LYS 58 H -0.01 0.52 -0.10 -0.55 8.42 8.28 1f81A11 LYS 58 HA -0.06 0.02 0.39 -0.75 4.32 3.92 1f81A11 LYS 58 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1f81A11 LYS 58 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 1f81A11 LYS 58 HG2 -0.02 0.06 0.12 -0.04 1.46 1.58 1f81A11 LYS 58 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1f81A11 LYS 58 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1f81A11 LYS 58 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.57 1f81A11 LYS 58 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1f81A11 LYS 58 HE3 -0.03 -0.09 0.04 -0.04 2.99 2.88 1f81A11 GLN 59 H -0.02 0.66 -0.14 -0.55 8.47 8.43 1f81A11 GLN 59 HA -0.03 -0.02 0.43 -0.75 4.36 3.99 1f81A11 GLN 59 HB2 -0.02 0.14 0.22 -0.04 2.15 2.46 1f81A11 GLN 59 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.92 1f81A11 GLN 59 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 1f81A11 GLN 59 HG3 -0.02 0.05 0.08 -0.04 2.39 2.45 1f81A11 GLN 59 HE21 -0.03 0.35 -0.48 -0.04 6.97 6.77 1f81A11 GLN 59 HE22 -0.03 -0.07 -0.15 -0.04 7.69 7.39 1f81A11 LEU 60 H -0.01 0.61 -0.08 -0.55 8.37 8.34 1f81A11 LEU 60 HA 0.00 -0.02 0.41 -0.75 4.35 3.98 1f81A11 LEU 60 HB2 0.05 -0.00 0.06 -0.04 1.64 1.70 1f81A11 LEU 60 HB3 0.01 0.09 0.16 -0.04 1.64 1.85 1f81A11 LEU 60 HG 0.11 -0.00 -0.22 -0.04 1.64 1.48 1f81A11 LEU 60 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1f81A11 LEU 60 HD23 0.19 0.01 -0.08 -0.04 0.89 0.97 1f81A11 ILE 61 H -0.13 0.75 -0.06 -0.55 8.25 8.26 1f81A11 ILE 61 HA -0.36 -0.01 0.37 -0.75 4.18 3.43 1f81A11 ILE 61 HB -0.18 0.10 0.15 -0.04 1.89 1.92 1f81A11 ILE 61 HG12 -1.10 -0.04 -0.02 -0.04 1.49 0.29 1f81A11 ILE 61 HG13 -0.47 0.04 0.04 -0.04 1.21 0.78 1f81A11 ILE 61 HG23 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1f81A11 ILE 61 HD13 -0.22 -0.02 -0.13 -0.04 0.88 0.46 1f81A11 ALA 62 H -0.07 0.71 -0.11 -0.55 8.40 8.40 1f81A11 ALA 62 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1f81A11 ALA 62 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1f81A11 LEU 63 H -0.02 0.73 -0.07 -0.55 8.37 8.45 1f81A11 LEU 63 HA -0.04 -0.03 0.42 -0.75 4.35 3.94 1f81A11 LEU 63 HB2 -0.03 0.04 0.12 -0.04 1.64 1.73 1f81A11 LEU 63 HB3 0.00 0.12 0.20 -0.04 1.64 1.93 1f81A11 LEU 63 HG 0.02 -0.02 -0.14 -0.04 1.64 1.45 1f81A11 LEU 63 HD13 -0.08 -0.03 0.00 -0.04 0.93 0.78 1f81A11 LEU 63 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1f81A11 CYS 64 H 0.03 0.76 -0.06 -0.55 8.50 8.67 1f81A11 CYS 64 HA 0.12 -0.05 0.38 -0.75 4.58 4.28 1f81A11 CYS 64 HB2 0.02 0.13 0.17 -0.04 2.97 3.25 1f81A11 CYS 64 HB3 0.16 -0.08 -0.02 -0.04 2.97 2.99 1f81A11 CYS 65 H 0.04 0.61 -0.23 -0.55 8.50 8.37 1f81A11 CYS 65 HA 0.05 0.01 0.38 -0.75 4.58 4.26 1f81A11 CYS 65 HB2 0.00 0.09 0.12 -0.04 2.97 3.14 1f81A11 CYS 65 HB3 0.05 0.05 0.20 -0.04 2.97 3.23 1f81A11 TYR 66 H 0.17 0.72 0.02 -0.55 8.29 8.65 1f81A11 TYR 66 HA -0.05 -0.01 0.37 -0.75 4.56 4.12 1f81A11 TYR 66 HB2 0.03 0.03 0.14 -0.04 3.06 3.22 1f81A11 TYR 66 HB3 0.07 0.08 0.17 -0.04 2.98 3.27 1f81A11 TYR 66 HD2 0.13 0.02 -0.16 -0.04 7.15 7.11 1f81A11 TYR 66 HE2 0.08 -0.03 -0.03 -0.04 6.85 6.83 1f81A11 HIS 67 H 0.31 0.66 -0.16 -0.55 8.41 8.67 1f81A11 HIS 67 HA 0.29 -0.06 0.41 -0.75 4.63 4.51 1f81A11 HIS 67 HB2 0.12 -0.06 0.10 -0.04 3.26 3.38 1f81A11 HIS 67 HB3 0.10 0.16 0.19 -0.04 3.20 3.60 1f81A11 HIS 67 HD2 0.06 0.10 -0.12 -0.04 6.97 6.97 1f81A11 HIS 67 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.70 1f81A11 ALA 68 H 0.16 0.69 -0.09 -0.55 8.40 8.62 1f81A11 ALA 68 HA -0.02 -0.09 0.35 -0.75 4.34 3.82 1f81A11 ALA 68 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 1f81A11 LYS 69 H -0.11 0.54 -0.18 -0.55 8.42 8.11 1f81A11 LYS 69 HA -0.14 0.01 0.34 -0.75 4.32 3.77 1f81A11 LYS 69 HB2 -0.64 0.14 0.12 -0.04 1.87 1.45 1f81A11 LYS 69 HB3 -0.37 -0.09 0.01 -0.04 1.79 1.31 1f81A11 LYS 69 HG2 -0.14 -0.04 0.01 -0.04 1.46 1.25 1f81A11 LYS 69 HG3 -0.12 0.21 0.01 -0.04 1.46 1.51 1f81A11 LYS 69 HD2 -0.10 -0.06 -0.07 -0.04 1.69 1.41 1f81A11 LYS 69 HD3 -0.31 -0.00 0.03 -0.04 1.68 1.36 1f81A11 LYS 69 HE2 -0.29 0.01 -0.01 -0.04 2.99 2.66 1f81A11 LYS 69 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.79 1f81A11 HIS 70 H -0.31 0.32 -0.27 -0.55 8.41 7.62 1f81A11 HIS 70 HA -0.08 0.02 0.56 -0.75 4.63 4.38 1f81A11 HIS 70 HB2 -0.13 0.07 0.14 -0.04 3.26 3.30 1f81A11 HIS 70 HB3 -0.07 -0.11 0.03 -0.04 3.20 3.00 1f81A11 HIS 70 HD2 0.05 -0.00 -0.05 -0.04 6.97 6.92 1f81A11 HIS 70 HE1 -0.22 -0.06 -0.03 -0.04 7.75 7.40 1f81A11 CYS 71 H -0.20 0.60 0.09 -0.55 8.50 8.45 1f81A11 CYS 71 HA -0.07 -0.15 0.38 -0.75 4.58 3.99 1f81A11 CYS 71 HB2 -0.67 -0.00 0.02 -0.04 2.97 2.28 1f81A11 CYS 71 HB3 -0.14 0.12 0.06 -0.04 2.97 2.97 1f81A11 GLN 72 H 0.00 -0.02 0.22 -0.55 8.47 8.13 1f81A11 GLN 72 HA 0.01 0.26 0.70 -0.75 4.36 4.57 1f81A11 GLN 72 HB2 0.02 -0.10 -0.00 -0.04 2.15 2.02 1f81A11 GLN 72 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1f81A11 GLN 72 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1f81A11 GLN 72 HG3 0.01 0.24 -0.04 -0.04 2.39 2.55 1f81A11 GLN 72 HE21 0.01 0.75 0.17 -0.04 6.97 7.86 1f81A11 GLN 72 HE22 0.01 -0.12 0.01 -0.04 7.69 7.55 1f81A11 GLU 73 H 0.03 -0.06 0.00 -0.55 8.60 8.03 1f81A11 GLU 73 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1f81A11 GLU 73 HB2 0.06 0.01 0.02 -0.04 2.09 2.15 1f81A11 GLU 73 HB3 0.05 -0.08 -0.29 -0.04 1.99 1.62 1f81A11 GLU 73 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1f81A11 GLU 73 HG3 0.05 0.05 -0.07 -0.04 2.34 2.33 1f81A11 ASN 74 H 0.04 0.02 0.16 -0.55 8.53 8.21 1f81A11 ASN 74 HA 0.10 0.23 0.68 -0.75 4.76 5.01 1f81A11 ASN 74 HB2 0.04 0.08 0.07 -0.04 2.88 3.03 1f81A11 ASN 74 HB3 0.03 -0.06 0.09 -0.04 2.79 2.82 1f81A11 ASN 74 HD21 0.08 0.07 0.07 -0.04 7.03 7.21 1f81A11 ASN 74 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 1f81A11 LYS 75 H 0.04 -0.05 -0.05 -0.55 8.42 7.80 1f81A11 LYS 75 HA 0.03 0.23 0.67 -0.75 4.32 4.49 1f81A11 LYS 75 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1f81A11 LYS 75 HB3 0.02 0.05 -0.07 -0.04 1.79 1.76 1f81A11 LYS 75 HG2 0.02 -0.09 0.03 -0.04 1.46 1.38 1f81A11 LYS 75 HG3 0.02 0.00 0.06 -0.04 1.46 1.51 1f81A11 LYS 75 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1f81A11 LYS 75 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1f81A11 LYS 75 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1f81A11 LYS 75 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1f81A11 CYS 76 H 0.04 0.21 -0.34 -0.55 8.50 7.85 1f81A11 CYS 76 HA 0.04 0.09 0.48 -0.75 4.58 4.43 1f81A11 CYS 76 HB2 0.09 -0.02 -0.07 -0.04 2.97 2.93 1f81A11 CYS 76 HB3 0.06 0.03 -0.01 -0.04 2.97 3.02 1f81A11 PRO 77 HA -0.02 0.07 0.27 -0.51 4.44 4.25 1f81A11 PRO 77 HB2 -0.03 -0.03 -0.09 -0.04 2.28 2.09 1f81A11 PRO 77 HB3 -0.03 0.10 -0.02 -0.04 2.02 2.03 1f81A11 PRO 77 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 1f81A11 PRO 77 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1f81A11 PRO 77 HD2 0.01 0.01 0.19 -0.04 3.68 3.86 1f81A11 PRO 77 HD3 0.01 0.27 0.32 -0.04 3.65 4.20 1f81A11 VAL 78 H -0.03 -0.01 -0.30 -0.55 8.24 7.34 1f81A11 VAL 78 HA -0.06 0.07 0.33 -0.75 4.13 3.72 1f81A11 VAL 78 HB -0.13 -0.07 0.02 -0.04 2.12 1.90 1f81A11 VAL 78 HG13 -0.16 0.02 -0.07 -0.04 0.97 0.72 1f81A11 VAL 78 HG23 -0.30 -0.00 -0.03 -0.04 0.95 0.57 1f81A11 PRO 79 HA -0.17 0.11 0.39 -0.51 4.44 4.27 1f81A11 PRO 79 HB2 -0.72 0.00 0.02 -0.04 2.28 1.54 1f81A11 PRO 79 HB3 -0.25 0.08 0.12 -0.04 2.02 1.94 1f81A11 PRO 79 HG2 0.09 -0.02 0.03 -0.04 2.03 2.09 1f81A11 PRO 79 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1f81A11 PRO 79 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1f81A11 PRO 79 HD3 -0.05 0.26 0.22 -0.04 3.65 4.04 1f81A11 PHE 80 H -0.33 0.17 0.10 -0.55 8.34 7.72 1f81A11 PHE 80 HA -0.01 0.00 0.36 -0.75 4.62 4.22 1f81A11 PHE 80 HB2 0.00 0.17 0.06 -0.04 3.15 3.34 1f81A11 PHE 80 HB3 -0.00 -0.00 -0.00 -0.04 3.06 3.01 1f81A11 PHE 80 HD2 -0.00 0.06 -0.17 -0.04 7.28 7.13 1f81A11 PHE 80 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.28 1f81A11 PHE 80 HZ -0.01 0.05 -0.09 -0.04 7.32 7.23 1f81A11 CYS 81 H 0.13 0.68 -0.63 -0.55 8.50 8.13 1f81A11 CYS 81 HA 0.13 0.09 0.26 -0.75 4.58 4.30 1f81A11 CYS 81 HB2 0.15 0.02 -0.02 -0.04 2.97 3.08 1f81A11 CYS 81 HB3 0.06 0.10 -0.01 -0.04 2.97 3.08 1f81A11 LEU 82 H -0.03 0.18 -0.20 -0.55 8.37 7.78 1f81A11 LEU 82 HA -0.30 0.15 0.34 -0.75 4.35 3.79 1f81A11 LEU 82 HB2 -0.07 -0.09 0.04 -0.04 1.64 1.48 1f81A11 LEU 82 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.53 1f81A11 LEU 82 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1f81A11 LEU 82 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 1f81A11 LEU 82 HD23 0.04 -0.08 -0.21 -0.04 0.89 0.59 1f81A11 ASN 83 H -0.09 0.06 -0.17 -0.55 8.53 7.78 1f81A11 ASN 83 HA -0.02 0.02 0.35 -0.75 4.76 4.35 1f81A11 ASN 83 HB2 0.03 -0.06 0.10 -0.04 2.88 2.91 1f81A11 ASN 83 HB3 0.07 0.08 0.12 -0.04 2.79 3.02 1f81A11 ASN 83 HD21 0.08 -0.02 0.02 -0.04 7.03 7.07 1f81A11 ASN 83 HD22 0.07 0.01 -0.01 -0.04 7.74 7.76 1f81A11 ILE 84 H 0.00 0.63 -0.19 -0.55 8.25 8.14 1f81A11 ILE 84 HA 0.01 0.04 0.36 -0.75 4.18 3.83 1f81A11 ILE 84 HB 0.03 0.12 -0.00 -0.04 1.89 2.00 1f81A11 ILE 84 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 1f81A11 ILE 84 HG13 0.10 0.02 -0.08 -0.04 1.21 1.21 1f81A11 ILE 84 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1f81A11 ILE 84 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.67 1f81A11 LYS 85 H -0.09 0.64 -0.06 -0.55 8.42 8.35 1f81A11 LYS 85 HA -0.02 0.00 0.32 -0.75 4.32 3.87 1f81A11 LYS 85 HB2 -0.10 0.06 0.11 -0.04 1.87 1.89 1f81A11 LYS 85 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.64 1f81A11 LYS 85 HG2 -0.04 -0.08 -0.13 -0.04 1.46 1.17 1f81A11 LYS 85 HG3 -0.02 0.13 0.01 -0.04 1.46 1.53 1f81A11 LYS 85 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1f81A11 LYS 85 HD3 0.01 -0.08 0.06 -0.04 1.68 1.62 1f81A11 LYS 85 HE2 -0.02 -0.14 0.02 -0.04 2.99 2.80 1f81A11 LYS 85 HE3 -0.05 -0.12 -0.02 -0.04 2.99 2.77 1f81A11 HIS 86 H -0.25 0.60 -0.18 -0.55 8.41 8.03 1f81A11 HIS 86 HA 0.01 -0.01 0.45 -0.75 4.63 4.33 1f81A11 HIS 86 HB2 0.02 0.06 0.12 -0.04 3.26 3.42 1f81A11 HIS 86 HB3 0.01 -0.10 0.02 -0.04 3.20 3.09 1f81A11 HIS 86 HD2 0.02 -0.09 -0.14 -0.04 6.97 6.71 1f81A11 HIS 86 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1f81A11 LYS 87 H 0.07 0.66 -0.12 -0.55 8.42 8.47 1f81A11 LYS 87 HA 0.04 0.12 0.58 -0.75 4.32 4.31 1f81A11 LYS 87 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 1f81A11 LYS 87 HB3 0.06 -0.03 -0.09 -0.04 1.79 1.68 1f81A11 LYS 87 HG2 0.07 0.03 0.02 -0.04 1.46 1.54 1f81A11 LYS 87 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1f81A11 LYS 87 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1f81A11 LYS 87 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.59 1f81A11 LYS 87 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1f81A11 LYS 87 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97