============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 10.239 -5.644 4.903 -99.200 -91.000 TYR 13 0.840 9.235 2.533 -4.955 -99.200 -91.000 PHE 21 1.000 2.963 11.929 0.662 -99.200 -91.000 HIS 24 0.900 2.056 17.400 4.396 -99.200 -91.000 TYR 28 0.840 3.887 5.790 7.149 -99.200 -91.000 PHE 31 1.000 -0.297 3.167 2.238 -99.200 -91.000 HIS 36 0.900 -3.661 -4.251 10.180 -99.200 -91.000 TYR 38 0.840 -4.302 -5.435 -0.676 -99.200 -91.000 HIS 44 0.900 -6.105 -16.955 0.389 -99.200 -91.000 PHE 50 1.000 -22.432 -3.962 0.426 -99.200 -91.000 PHE 59 1.000 -3.185 2.765 -8.183 -99.200 -91.000 PHE 66 1.000 0.758 7.469 -0.175 -99.200 -91.000 PHE 76 1.000 -0.031 0.482 -3.203 -99.200 -91.000 PHE 79 1.000 5.778 -4.699 -1.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f05A25 GLU 1 HA -0.00 -0.07 0.01 -0.75 4.29 3.47 2f05A25 GLU 1 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 2f05A25 GLU 1 HB3 -0.01 -0.11 0.07 -0.04 1.99 1.90 2f05A25 GLU 1 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.25 2f05A25 GLU 1 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 2f05A25 SER 2 H 0.00 0.13 -0.02 -0.55 8.46 8.02 2f05A25 SER 2 HA 0.01 0.01 0.37 -0.75 4.49 4.12 2f05A25 SER 2 HB2 0.01 0.26 0.37 -0.04 3.95 4.54 2f05A25 SER 2 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2f05A25 ASP 3 H 0.02 0.78 -0.85 -0.55 8.40 7.81 2f05A25 ASP 3 HA 0.04 0.05 0.38 -0.75 4.63 4.35 2f05A25 ASP 3 HB2 0.03 0.04 0.08 -0.04 2.71 2.81 2f05A25 ASP 3 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.59 2f05A25 SER 4 H 0.08 0.21 -0.08 -0.55 8.46 8.13 2f05A25 SER 4 HA 0.06 0.20 0.72 -0.75 4.49 4.72 2f05A25 SER 4 HB2 0.04 0.06 0.06 -0.04 3.95 4.07 2f05A25 SER 4 HB3 0.30 -0.03 0.18 -0.04 3.93 4.34 2f05A25 VAL 5 H 0.07 0.51 0.09 -0.55 8.24 8.35 2f05A25 VAL 5 HA 0.06 0.08 0.19 -0.75 4.13 3.70 2f05A25 VAL 5 HB 0.05 -0.04 0.17 -0.04 2.12 2.26 2f05A25 VAL 5 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2f05A25 VAL 5 HG23 0.04 0.09 0.06 -0.04 0.95 1.10 2f05A25 GLU 6 H 0.10 0.18 0.02 -0.55 8.60 8.37 2f05A25 GLU 6 HA 0.08 0.11 0.39 -0.75 4.29 4.11 2f05A25 GLU 6 HB2 0.17 -0.00 0.07 -0.04 2.09 2.29 2f05A25 GLU 6 HB3 0.20 0.10 0.06 -0.04 1.99 2.30 2f05A25 GLU 6 HG2 0.07 -0.08 0.09 -0.04 2.34 2.38 2f05A25 GLU 6 HG3 0.08 0.09 0.04 -0.04 2.34 2.51 2f05A25 PHE 7 H 0.26 0.02 -0.39 -0.55 8.34 7.68 2f05A25 PHE 7 HA 0.02 0.12 0.49 -0.75 4.62 4.49 2f05A25 PHE 7 HB2 0.09 0.01 0.06 -0.04 3.15 3.27 2f05A25 PHE 7 HB3 0.04 0.09 0.08 -0.04 3.06 3.23 2f05A25 PHE 7 HD2 0.09 0.01 -0.02 -0.04 7.28 7.32 2f05A25 PHE 7 HE2 0.07 0.03 -0.03 -0.04 7.38 7.41 2f05A25 PHE 7 HZ 0.06 0.03 -0.02 -0.04 7.32 7.34 2f05A25 ASN 8 H 0.15 0.67 -0.09 -0.55 8.53 8.71 2f05A25 ASN 8 HA -0.07 -0.01 0.42 -0.75 4.76 4.34 2f05A25 ASN 8 HB2 0.05 0.12 0.15 -0.04 2.88 3.16 2f05A25 ASN 8 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 2f05A25 ASN 8 HD21 0.06 -0.01 -0.22 -0.04 7.03 6.83 2f05A25 ASN 8 HD22 0.08 -0.09 -0.07 -0.04 7.74 7.63 2f05A25 ASN 9 H 0.00 0.64 -0.10 -0.55 8.53 8.52 2f05A25 ASN 9 HA 0.02 0.03 0.49 -0.75 4.76 4.54 2f05A25 ASN 9 HB2 -0.02 0.11 0.18 -0.04 2.88 3.11 2f05A25 ASN 9 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 2f05A25 ASN 9 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2f05A25 ASN 9 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.64 2f05A25 ALA 10 H -0.21 0.47 -0.30 -0.55 8.40 7.81 2f05A25 ALA 10 HA -0.46 0.03 0.42 -0.75 4.34 3.57 2f05A25 ALA 10 HB3 -1.04 0.05 0.15 -0.04 1.41 0.53 2f05A25 ILE 11 H -0.32 0.69 -0.01 -0.55 8.25 8.07 2f05A25 ILE 11 HA -0.22 -0.00 0.40 -0.75 4.18 3.60 2f05A25 ILE 11 HB -0.14 0.11 0.13 -0.04 1.89 1.94 2f05A25 ILE 11 HG12 -0.53 0.18 -0.20 -0.04 1.49 0.90 2f05A25 ILE 11 HG13 -0.32 -0.04 -0.04 -0.04 1.21 0.77 2f05A25 ILE 11 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2f05A25 ILE 11 HD13 -1.17 -0.04 -0.04 -0.04 0.88 -0.41 2f05A25 SER 12 H -0.06 0.61 -0.24 -0.55 8.46 8.22 2f05A25 SER 12 HA -0.04 -0.00 0.37 -0.75 4.49 4.06 2f05A25 SER 12 HB2 0.07 0.19 0.14 -0.04 3.95 4.31 2f05A25 SER 12 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 2f05A25 TYR 13 H 0.14 0.37 -0.39 -0.55 8.29 7.86 2f05A25 TYR 13 HA -0.07 0.03 0.56 -0.75 4.56 4.32 2f05A25 TYR 13 HB2 -0.15 0.17 0.21 -0.04 3.06 3.26 2f05A25 TYR 13 HB3 -0.08 -0.04 0.01 -0.04 2.98 2.82 2f05A25 TYR 13 HD2 -0.05 0.11 0.02 -0.04 7.15 7.20 2f05A25 TYR 13 HE2 -0.00 0.07 -0.15 -0.04 6.85 6.73 2f05A25 VAL 14 H -0.01 0.64 0.03 -0.55 8.24 8.35 2f05A25 VAL 14 HA 0.02 0.02 0.44 -0.75 4.13 3.86 2f05A25 VAL 14 HB -0.03 0.05 0.17 -0.04 2.12 2.27 2f05A25 VAL 14 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 2f05A25 VAL 14 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.95 2f05A25 ASN 15 H -0.02 0.94 0.02 -0.55 8.53 8.93 2f05A25 ASN 15 HA -0.00 0.01 0.38 -0.75 4.76 4.39 2f05A25 ASN 15 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 2f05A25 ASN 15 HB3 -0.04 0.11 0.10 -0.04 2.79 2.92 2f05A25 ASN 15 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.94 2f05A25 ASN 15 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 2f05A25 LYS 16 H -0.06 0.37 -0.46 -0.55 8.42 7.72 2f05A25 LYS 16 HA -0.07 0.01 0.45 -0.75 4.32 3.95 2f05A25 LYS 16 HB2 -0.17 0.19 0.20 -0.04 1.87 2.05 2f05A25 LYS 16 HB3 -0.16 0.18 0.21 -0.04 1.79 1.97 2f05A25 LYS 16 HG2 -0.13 -0.04 -0.08 -0.04 1.46 1.17 2f05A25 LYS 16 HG3 -0.13 -0.03 0.07 -0.04 1.46 1.32 2f05A25 LYS 16 HD2 -0.28 0.04 0.01 -0.04 1.69 1.42 2f05A25 LYS 16 HD3 -0.35 -0.02 0.01 -0.04 1.68 1.27 2f05A25 LYS 16 HE2 -0.21 -0.04 -0.01 -0.04 2.99 2.68 2f05A25 LYS 16 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.76 2f05A25 ILE 17 H -0.04 0.55 -0.13 -0.55 8.25 8.08 2f05A25 ILE 17 HA 0.10 -0.01 0.40 -0.75 4.18 3.91 2f05A25 ILE 17 HB 0.05 0.19 0.22 -0.04 1.89 2.30 2f05A25 ILE 17 HG12 -0.65 -0.07 0.02 -0.04 1.49 0.75 2f05A25 ILE 17 HG13 -0.18 0.34 0.11 -0.04 1.21 1.44 2f05A25 ILE 17 HG23 -0.21 -0.01 -0.13 -0.04 0.93 0.54 2f05A25 ILE 17 HD13 -0.44 -0.03 -0.05 -0.04 0.88 0.33 2f05A25 LYS 18 H 0.11 0.74 -0.09 -0.55 8.42 8.62 2f05A25 LYS 18 HA 0.04 -0.00 0.23 -0.75 4.32 3.83 2f05A25 LYS 18 HB2 -0.02 0.10 0.18 -0.04 1.87 2.10 2f05A25 LYS 18 HB3 -0.10 -0.04 -0.03 -0.04 1.79 1.58 2f05A25 LYS 18 HG2 -0.50 -0.05 0.00 -0.04 1.46 0.88 2f05A25 LYS 18 HG3 0.13 0.20 -0.03 -0.04 1.46 1.72 2f05A25 LYS 18 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 2f05A25 LYS 18 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.46 2f05A25 LYS 18 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 2f05A25 LYS 18 HE3 0.11 -0.02 -0.13 -0.04 2.99 2.90 2f05A25 THR 19 H 0.00 0.59 -0.25 -0.55 8.28 8.08 2f05A25 THR 19 HA -0.03 0.00 0.45 -0.75 4.39 4.06 2f05A25 THR 19 HB -0.04 0.14 0.25 -0.04 4.32 4.62 2f05A25 THR 19 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 2f05A25 ARG 20 H -0.02 0.77 0.02 -0.55 8.46 8.67 2f05A25 ARG 20 HA -0.19 0.01 0.40 -0.75 4.34 3.80 2f05A25 ARG 20 HB2 -0.14 0.14 0.18 -0.04 1.90 2.04 2f05A25 ARG 20 HB3 -0.62 -0.06 0.06 -0.04 1.80 1.14 2f05A25 ARG 20 HG2 -0.13 -0.01 0.08 -0.04 1.67 1.57 2f05A25 ARG 20 HG3 -0.14 -0.07 0.00 -0.04 1.67 1.42 2f05A25 ARG 20 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.03 2f05A25 ARG 20 HD3 -0.19 -0.02 0.03 -0.04 3.22 2.99 2f05A25 PHE 21 H 0.16 0.49 -0.48 -0.55 8.34 7.95 2f05A25 PHE 21 HA 0.22 0.14 0.88 -0.75 4.62 5.10 2f05A25 PHE 21 HB2 0.17 0.14 0.05 -0.04 3.15 3.47 2f05A25 PHE 21 HB3 0.23 -0.04 0.20 -0.04 3.06 3.41 2f05A25 PHE 21 HD2 0.08 0.12 0.05 -0.04 7.28 7.48 2f05A25 PHE 21 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.25 2f05A25 PHE 21 HZ 0.16 -0.05 -0.05 -0.04 7.32 7.33 2f05A25 LEU 22 H -0.01 0.43 -0.36 -0.55 8.37 7.88 2f05A25 LEU 22 HA 0.00 0.20 0.41 -0.75 4.35 4.20 2f05A25 LEU 22 HB2 -0.05 0.44 0.34 -0.04 1.64 2.34 2f05A25 LEU 22 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 2f05A25 LEU 22 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 2f05A25 LEU 22 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 2f05A25 LEU 22 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.83 2f05A25 ASP 23 H -0.18 0.13 -0.22 -0.55 8.40 7.58 2f05A25 ASP 23 HA -0.11 0.15 0.58 -0.75 4.63 4.48 2f05A25 ASP 23 HB2 -0.19 -0.00 0.05 -0.04 2.71 2.53 2f05A25 ASP 23 HB3 -0.57 0.03 0.02 -0.04 2.70 2.14 2f05A25 HIS 24 H 0.00 0.36 -0.82 -0.55 8.41 7.41 2f05A25 HIS 24 HA 0.07 0.17 0.87 -0.75 4.63 4.99 2f05A25 HIS 24 HB2 0.27 0.06 0.22 -0.04 3.26 3.77 2f05A25 HIS 24 HB3 0.15 -0.08 0.13 -0.04 3.20 3.35 2f05A25 HIS 24 HD2 0.14 0.07 0.10 -0.04 6.97 7.24 2f05A25 HIS 24 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70 2f05A25 PRO 25 HA 0.11 0.15 0.33 -0.51 4.44 4.52 2f05A25 PRO 25 HB2 0.06 -0.00 -0.01 -0.04 2.28 2.29 2f05A25 PRO 25 HB3 0.04 0.10 0.09 -0.04 2.02 2.21 2f05A25 PRO 25 HG2 0.06 -0.04 0.09 -0.04 2.03 2.10 2f05A25 PRO 25 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2f05A25 PRO 25 HD2 0.09 0.13 0.18 -0.04 3.68 4.04 2f05A25 PRO 25 HD3 0.04 0.25 -0.22 -0.04 3.65 3.67 2f05A25 GLU 26 H 0.11 0.19 -0.19 -0.55 8.60 8.16 2f05A25 GLU 26 HA 0.07 0.06 0.31 -0.75 4.29 3.98 2f05A25 GLU 26 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 2f05A25 GLU 26 HB3 0.06 0.03 0.10 -0.04 1.99 2.13 2f05A25 GLU 26 HG2 0.10 -0.08 -0.01 -0.04 2.34 2.32 2f05A25 GLU 26 HG3 0.04 0.08 -0.15 -0.04 2.34 2.27 2f05A25 ILE 27 H 0.13 0.27 -0.34 -0.55 8.25 7.76 2f05A25 ILE 27 HA -0.05 0.05 0.32 -0.75 4.18 3.75 2f05A25 ILE 27 HB 0.16 0.26 0.19 -0.04 1.89 2.46 2f05A25 ILE 27 HG12 -0.04 0.02 0.05 -0.04 1.49 1.47 2f05A25 ILE 27 HG13 0.09 -0.12 0.06 -0.04 1.21 1.19 2f05A25 ILE 27 HG23 -0.46 0.01 -0.11 -0.04 0.93 0.33 2f05A25 ILE 27 HD13 0.13 0.03 0.07 -0.04 0.88 1.07 2f05A25 TYR 28 H 0.25 0.32 -0.15 -0.55 8.29 8.15 2f05A25 TYR 28 HA 0.19 0.04 0.30 -0.75 4.56 4.34 2f05A25 TYR 28 HB2 0.12 0.11 0.09 -0.04 3.06 3.34 2f05A25 TYR 28 HB3 0.10 0.11 0.14 -0.04 2.98 3.29 2f05A25 TYR 28 HD2 0.10 0.02 -0.17 -0.04 7.15 7.06 2f05A25 TYR 28 HE2 0.08 0.01 -0.03 -0.04 6.85 6.86 2f05A25 ARG 29 H 0.21 0.42 -0.23 -0.55 8.46 8.30 2f05A25 ARG 29 HA 0.13 0.01 0.27 -0.75 4.34 3.99 2f05A25 ARG 29 HB2 0.09 0.08 0.15 -0.04 1.90 2.18 2f05A25 ARG 29 HB3 0.07 -0.04 0.02 -0.04 1.80 1.81 2f05A25 ARG 29 HG2 0.14 -0.04 0.01 -0.04 1.67 1.73 2f05A25 ARG 29 HG3 0.22 0.07 0.06 -0.04 1.67 1.98 2f05A25 ARG 29 HD2 0.09 0.01 -0.24 -0.04 3.22 3.04 2f05A25 ARG 29 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.17 2f05A25 SER 30 H 0.04 0.78 0.03 -0.55 8.46 8.76 2f05A25 SER 30 HA -0.01 0.03 0.52 -0.75 4.49 4.27 2f05A25 SER 30 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 2f05A25 SER 30 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 2f05A25 PHE 31 H 0.06 0.45 -0.31 -0.55 8.34 7.99 2f05A25 PHE 31 HA -0.17 0.07 0.67 -0.75 4.62 4.43 2f05A25 PHE 31 HB2 -0.45 0.00 0.10 -0.04 3.15 2.76 2f05A25 PHE 31 HB3 -0.15 0.23 0.19 -0.04 3.06 3.28 2f05A25 PHE 31 HD2 -0.21 0.07 -0.00 -0.04 7.28 7.10 2f05A25 PHE 31 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2f05A25 PHE 31 HZ 0.34 0.00 -0.05 -0.04 7.32 7.57 2f05A25 LEU 32 H -0.07 0.52 -0.04 -0.55 8.37 8.23 2f05A25 LEU 32 HA -0.39 -0.02 0.34 -0.75 4.35 3.53 2f05A25 LEU 32 HB2 -0.04 0.24 0.20 -0.04 1.64 2.00 2f05A25 LEU 32 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2f05A25 LEU 32 HG -0.13 0.41 -0.01 -0.04 1.64 1.87 2f05A25 LEU 32 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 2f05A25 LEU 32 HD23 -0.14 -0.03 -0.00 -0.04 0.89 0.68 2f05A25 GLU 33 H -0.11 0.35 -0.53 -0.55 8.60 7.76 2f05A25 GLU 33 HA 0.01 0.05 0.36 -0.75 4.29 3.95 2f05A25 GLU 33 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2f05A25 GLU 33 HB3 -0.02 0.08 0.10 -0.04 1.99 2.11 2f05A25 GLU 33 HG2 -0.06 0.45 0.10 -0.04 2.34 2.79 2f05A25 GLU 33 HG3 -0.03 -0.06 -0.18 -0.04 2.34 2.02 2f05A25 ILE 34 H -0.21 0.47 -0.28 -0.55 8.25 7.68 2f05A25 ILE 34 HA -0.03 0.04 0.36 -0.75 4.18 3.79 2f05A25 ILE 34 HB -0.29 0.21 0.22 -0.04 1.89 1.98 2f05A25 ILE 34 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.40 2f05A25 ILE 34 HG13 -0.10 0.13 0.16 -0.04 1.21 1.36 2f05A25 ILE 34 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2f05A25 ILE 34 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.73 2f05A25 LEU 35 H -0.43 0.44 -0.07 -0.55 8.37 7.77 2f05A25 LEU 35 HA -0.08 0.05 0.36 -0.75 4.35 3.94 2f05A25 LEU 35 HB2 -0.63 0.04 0.06 -0.04 1.64 1.07 2f05A25 LEU 35 HB3 -0.20 0.08 0.04 -0.04 1.64 1.52 2f05A25 LEU 35 HG 0.13 -0.00 -0.02 -0.04 1.64 1.70 2f05A25 LEU 35 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 2f05A25 LEU 35 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2f05A25 HIS 36 H 0.01 0.41 -0.35 -0.55 8.41 7.93 2f05A25 HIS 36 HA 0.01 0.08 0.52 -0.75 4.63 4.49 2f05A25 HIS 36 HB2 -0.03 0.07 0.09 -0.04 3.26 3.36 2f05A25 HIS 36 HB3 -0.03 0.04 0.10 -0.04 3.20 3.27 2f05A25 HIS 36 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 2f05A25 HIS 36 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2f05A25 THR 37 H 0.04 0.66 -0.08 -0.55 8.28 8.35 2f05A25 THR 37 HA -0.08 0.05 0.42 -0.75 4.39 4.03 2f05A25 THR 37 HB 0.01 0.15 0.17 -0.04 4.32 4.61 2f05A25 THR 37 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 2f05A25 TYR 38 H 0.13 0.44 -0.36 -0.55 8.29 7.95 2f05A25 TYR 38 HA -0.03 -0.01 0.26 -0.75 4.56 4.04 2f05A25 TYR 38 HB2 0.00 0.23 0.16 -0.04 3.06 3.42 2f05A25 TYR 38 HB3 -0.02 0.29 0.11 -0.04 2.98 3.32 2f05A25 TYR 38 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 2f05A25 TYR 38 HE2 -0.02 -0.05 -0.05 -0.04 6.85 6.69 2f05A25 GLN 39 H 0.02 0.33 -0.60 -0.55 8.47 7.68 2f05A25 GLN 39 HA -0.06 0.02 0.34 -0.75 4.36 3.91 2f05A25 GLN 39 HB2 -0.17 0.30 0.15 -0.04 2.15 2.39 2f05A25 GLN 39 HB3 -0.06 -0.08 0.07 -0.04 2.02 1.91 2f05A25 GLN 39 HG2 0.09 0.40 0.20 -0.04 2.40 3.06 2f05A25 GLN 39 HG3 0.10 -0.07 0.05 -0.04 2.39 2.43 2f05A25 GLN 39 HE21 0.14 0.11 0.01 -0.04 6.97 7.19 2f05A25 GLN 39 HE22 0.10 -0.04 -0.02 -0.04 7.69 7.70 2f05A25 LYS 40 H -0.13 0.45 -0.38 -0.55 8.42 7.81 2f05A25 LYS 40 HA -0.12 0.10 0.58 -0.75 4.32 4.13 2f05A25 LYS 40 HB2 -0.09 0.11 0.09 -0.04 1.87 1.94 2f05A25 LYS 40 HB3 -0.08 -0.00 0.01 -0.04 1.79 1.68 2f05A25 LYS 40 HG2 -0.09 0.01 0.05 -0.04 1.46 1.39 2f05A25 LYS 40 HG3 -0.12 -0.02 -0.00 -0.04 1.46 1.28 2f05A25 LYS 40 HD2 -0.27 0.01 0.03 -0.04 1.69 1.42 2f05A25 LYS 40 HD3 -0.17 -0.01 0.08 -0.04 1.68 1.54 2f05A25 LYS 40 HE2 -0.29 -0.04 -0.03 -0.04 2.99 2.58 2f05A25 LYS 40 HE3 -0.70 0.01 -0.09 -0.04 2.99 2.16 2f05A25 GLU 41 H -0.16 0.33 -0.27 -0.55 8.60 7.95 2f05A25 GLU 41 HA -0.11 0.04 0.72 -0.75 4.29 4.18 2f05A25 GLU 41 HB2 -0.30 0.23 0.15 -0.04 2.09 2.12 2f05A25 GLU 41 HB3 -0.17 -0.00 0.10 -0.04 1.99 1.88 2f05A25 GLU 41 HG2 -0.09 0.04 0.04 -0.04 2.34 2.29 2f05A25 GLU 41 HG3 -0.10 0.00 0.12 -0.04 2.34 2.32 2f05A25 GLN 42 H -0.23 0.14 -0.28 -0.55 8.47 7.56 2f05A25 GLN 42 HA -0.29 0.06 0.50 -0.75 4.36 3.88 2f05A25 GLN 42 HB2 -0.16 0.11 0.14 -0.04 2.15 2.19 2f05A25 GLN 42 HB3 -0.18 -0.07 0.02 -0.04 2.02 1.76 2f05A25 GLN 42 HG2 -0.42 0.30 0.00 -0.04 2.40 2.24 2f05A25 GLN 42 HG3 -0.11 -0.06 -0.04 -0.04 2.39 2.13 2f05A25 GLN 42 HE21 -1.20 0.03 -0.07 -0.04 6.97 5.69 2f05A25 GLN 42 HE22 -0.32 0.01 -0.06 -0.04 7.69 7.28 2f05A25 LEU 43 H -0.18 0.37 -0.18 -0.55 8.37 7.84 2f05A25 LEU 43 HA -0.20 0.00 0.58 -0.75 4.35 3.98 2f05A25 LEU 43 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 2f05A25 LEU 43 HB3 -0.10 0.09 0.07 -0.04 1.64 1.67 2f05A25 LEU 43 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 2f05A25 LEU 43 HD13 -0.04 -0.01 -0.24 -0.04 0.93 0.60 2f05A25 LEU 43 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 2f05A25 HIS 44 H -0.13 0.09 0.05 -0.55 8.41 7.88 2f05A25 HIS 44 HA -0.05 0.19 0.35 -0.75 4.63 4.37 2f05A25 HIS 44 HB2 -0.03 -0.06 0.20 -0.04 3.26 3.33 2f05A25 HIS 44 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.20 2f05A25 HIS 44 HD2 -0.05 0.04 -0.06 -0.04 6.97 6.85 2f05A25 HIS 44 HE1 -0.04 -0.07 0.03 -0.04 7.75 7.63 2f05A25 THR 45 H -0.00 0.60 0.10 -0.55 8.28 8.44 2f05A25 THR 45 HA 0.01 0.00 0.33 -0.75 4.39 3.98 2f05A25 THR 45 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 2f05A25 THR 45 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2f05A25 LYS 46 H -0.03 0.32 0.20 -0.55 8.42 8.35 2f05A25 LYS 46 HA -0.04 0.03 0.41 -0.75 4.32 3.97 2f05A25 LYS 46 HB2 -0.02 -0.08 0.14 -0.04 1.87 1.87 2f05A25 LYS 46 HB3 -0.02 0.35 0.37 -0.04 1.79 2.45 2f05A25 LYS 46 HG2 -0.01 -0.06 -0.32 -0.04 1.46 1.03 2f05A25 LYS 46 HG3 -0.01 0.02 -0.33 -0.04 1.46 1.10 2f05A25 LYS 46 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.61 2f05A25 LYS 46 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 2f05A25 LYS 46 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 2f05A25 LYS 46 HE3 0.00 -0.09 -0.04 -0.04 2.99 2.82 2f05A25 GLY 47 H -0.04 -0.08 0.11 -0.55 8.43 7.87 2f05A25 GLY 47 HA2 -0.03 0.18 0.66 -0.51 4.01 4.31 2f05A25 GLY 47 HA3 -0.05 0.01 0.30 -0.51 4.01 3.75 2f05A25 ARG 48 H -0.03 -0.18 0.15 -0.55 8.46 7.85 2f05A25 ARG 48 HA 0.00 0.19 0.57 -0.75 4.34 4.34 2f05A25 ARG 48 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 2f05A25 ARG 48 HB3 -0.01 0.00 0.10 -0.04 1.80 1.84 2f05A25 ARG 48 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 2f05A25 ARG 48 HG3 0.01 -0.12 -0.04 -0.04 1.67 1.48 2f05A25 ARG 48 HD2 0.00 0.38 -0.33 -0.04 3.22 3.23 2f05A25 ARG 48 HD3 0.04 0.08 -0.47 -0.04 3.22 2.83 2f05A25 PRO 49 HA 0.06 -0.01 0.56 -0.51 4.44 4.54 2f05A25 PRO 49 HB2 0.06 0.00 0.06 -0.04 2.28 2.37 2f05A25 PRO 49 HB3 0.03 0.02 0.08 -0.04 2.02 2.12 2f05A25 PRO 49 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2f05A25 PRO 49 HG3 0.03 0.02 0.12 -0.04 2.03 2.15 2f05A25 PRO 49 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 2f05A25 PRO 49 HD3 0.02 0.27 0.30 -0.04 3.65 4.20 2f05A25 PHE 50 H 0.11 0.12 0.09 -0.55 8.34 8.11 2f05A25 PHE 50 HA -0.00 -0.11 0.37 -0.75 4.62 4.12 2f05A25 PHE 50 HB2 -0.00 -0.05 -0.12 -0.04 3.15 2.94 2f05A25 PHE 50 HB3 -0.00 0.24 0.14 -0.04 3.06 3.41 2f05A25 PHE 50 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.23 2f05A25 PHE 50 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 2f05A25 PHE 50 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2f05A25 ARG 51 H -0.40 0.02 0.03 -0.55 8.46 7.55 2f05A25 ARG 51 HA -0.29 -0.09 0.39 -0.75 4.34 3.60 2f05A25 ARG 51 HB2 -0.12 0.33 0.36 -0.04 1.90 2.42 2f05A25 ARG 51 HB3 -0.13 0.04 -0.02 -0.04 1.80 1.65 2f05A25 ARG 51 HG2 -0.40 -0.04 0.02 -0.04 1.67 1.20 2f05A25 ARG 51 HG3 -0.71 -0.01 -0.23 -0.04 1.67 0.68 2f05A25 ARG 51 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.17 2f05A25 ARG 51 HD3 -0.09 -0.01 -0.00 -0.04 3.22 3.07 2f05A25 GLY 52 H -0.11 0.07 0.10 -0.55 8.43 7.94 2f05A25 GLY 52 HA2 -0.05 0.08 0.58 -0.51 4.01 4.10 2f05A25 GLY 52 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2f05A25 MET 53 H -0.04 0.11 0.13 -0.55 8.47 8.13 2f05A25 MET 53 HA 0.01 0.05 0.40 -0.75 4.52 4.23 2f05A25 MET 53 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.22 2f05A25 MET 53 HB3 -0.03 -0.00 0.13 -0.04 2.03 2.09 2f05A25 MET 53 HG2 0.10 0.03 -0.13 -0.04 2.63 2.58 2f05A25 MET 53 HG3 0.05 0.05 -0.04 -0.04 2.56 2.57 2f05A25 MET 53 HE3 0.11 0.02 -0.03 -0.04 2.10 2.16 2f05A25 SER 54 H 0.02 0.20 0.28 -0.55 8.46 8.42 2f05A25 SER 54 HA 0.02 0.23 0.68 -0.75 4.49 4.67 2f05A25 SER 54 HB2 0.04 -0.15 0.13 -0.04 3.95 3.94 2f05A25 SER 54 HB3 0.03 0.01 0.12 -0.04 3.93 4.06 2f05A25 GLU 55 H 0.09 0.29 0.17 -0.55 8.60 8.60 2f05A25 GLU 55 HA 0.33 0.11 0.27 -0.75 4.29 4.24 2f05A25 GLU 55 HB2 0.24 0.03 0.08 -0.04 2.09 2.39 2f05A25 GLU 55 HB3 0.17 0.11 0.11 -0.04 1.99 2.35 2f05A25 GLU 55 HG2 0.11 -0.05 -0.36 -0.04 2.34 1.99 2f05A25 GLU 55 HG3 0.07 0.05 0.04 -0.04 2.34 2.46 2f05A25 GLU 56 H 0.10 0.12 -0.21 -0.55 8.60 8.06 2f05A25 GLU 56 HA 0.19 0.14 0.52 -0.75 4.29 4.38 2f05A25 GLU 56 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 2f05A25 GLU 56 HB3 0.08 -0.03 0.04 -0.04 1.99 2.04 2f05A25 GLU 56 HG2 0.11 -0.02 -0.17 -0.04 2.34 2.22 2f05A25 GLU 56 HG3 0.12 0.03 0.03 -0.04 2.34 2.48 2f05A25 GLU 57 H 0.10 0.23 -0.25 -0.55 8.60 8.13 2f05A25 GLU 57 HA 0.07 0.09 0.42 -0.75 4.29 4.11 2f05A25 GLU 57 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 2f05A25 GLU 57 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 2f05A25 GLU 57 HG2 0.08 0.30 0.08 -0.04 2.34 2.76 2f05A25 GLU 57 HG3 0.06 0.02 -0.30 -0.04 2.34 2.08 2f05A25 VAL 58 H 0.15 0.31 -0.33 -0.55 8.24 7.81 2f05A25 VAL 58 HA 0.11 0.07 0.40 -0.75 4.13 3.96 2f05A25 VAL 58 HB 0.25 0.07 0.20 -0.04 2.12 2.59 2f05A25 VAL 58 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 2f05A25 VAL 58 HG23 0.36 0.02 -0.11 -0.04 0.95 1.18 2f05A25 PHE 59 H 0.30 0.67 -0.10 -0.55 8.34 8.66 2f05A25 PHE 59 HA 0.08 -0.02 0.24 -0.75 4.62 4.17 2f05A25 PHE 59 HB2 0.19 0.06 0.11 -0.04 3.15 3.46 2f05A25 PHE 59 HB3 0.09 0.08 0.16 -0.04 3.06 3.34 2f05A25 PHE 59 HD2 0.12 0.01 -0.05 -0.04 7.28 7.32 2f05A25 PHE 59 HE2 0.05 0.04 -0.01 -0.04 7.38 7.42 2f05A25 PHE 59 HZ 0.05 -0.04 -0.11 -0.04 7.32 7.18 2f05A25 THR 60 H 0.08 0.43 -0.44 -0.55 8.28 7.80 2f05A25 THR 60 HA -0.15 0.01 0.34 -0.75 4.39 3.83 2f05A25 THR 60 HB 0.01 0.26 0.16 -0.04 4.32 4.71 2f05A25 THR 60 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2f05A25 GLU 61 H -0.05 0.48 -0.15 -0.55 8.60 8.34 2f05A25 GLU 61 HA -0.12 0.06 0.33 -0.75 4.29 3.80 2f05A25 GLU 61 HB2 -0.04 0.10 0.13 -0.04 2.09 2.23 2f05A25 GLU 61 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.90 2f05A25 GLU 61 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.21 2f05A25 GLU 61 HG3 -0.02 0.15 0.10 -0.04 2.34 2.53 2f05A25 VAL 62 H -0.16 0.44 -0.25 -0.55 8.24 7.72 2f05A25 VAL 62 HA -0.30 0.06 0.51 -0.75 4.13 3.64 2f05A25 VAL 62 HB -0.43 0.07 0.08 -0.04 2.12 1.80 2f05A25 VAL 62 HG13 -0.80 -0.02 -0.08 -0.04 0.97 0.04 2f05A25 VAL 62 HG23 0.11 0.10 -0.05 -0.04 0.95 1.07 2f05A25 ALA 63 H -0.56 0.85 -0.04 -0.55 8.40 8.11 2f05A25 ALA 63 HA -0.31 0.00 0.33 -0.75 4.34 3.60 2f05A25 ALA 63 HB3 -0.74 0.01 0.03 -0.04 1.41 0.66 2f05A25 ASN 64 H -0.27 0.45 -0.33 -0.55 8.53 7.83 2f05A25 ASN 64 HA -0.13 0.01 0.52 -0.75 4.76 4.40 2f05A25 ASN 64 HB2 -0.12 -0.02 0.07 -0.04 2.88 2.77 2f05A25 ASN 64 HB3 -0.16 0.06 0.19 -0.04 2.79 2.84 2f05A25 ASN 64 HD21 -0.10 -0.02 -0.02 -0.04 7.03 6.86 2f05A25 ASN 64 HD22 -0.08 -0.05 -0.04 -0.04 7.74 7.53 2f05A25 LEU 65 H -0.36 0.28 -0.42 -0.55 8.37 7.31 2f05A25 LEU 65 HA -0.34 0.02 0.49 -0.75 4.35 3.77 2f05A25 LEU 65 HB2 -0.54 0.24 0.27 -0.04 1.64 1.56 2f05A25 LEU 65 HB3 -1.65 0.02 0.12 -0.04 1.64 0.09 2f05A25 LEU 65 HG -0.85 -0.01 0.01 -0.04 1.64 0.76 2f05A25 LEU 65 HD13 -0.35 -0.01 0.10 -0.04 0.93 0.63 2f05A25 LEU 65 HD23 -0.19 -0.04 -0.12 -0.04 0.89 0.50 2f05A25 PHE 66 H -0.43 0.55 -0.14 -0.55 8.34 7.77 2f05A25 PHE 66 HA -0.05 0.18 0.63 -0.75 4.62 4.62 2f05A25 PHE 66 HB2 -0.17 0.02 0.11 -0.04 3.15 3.07 2f05A25 PHE 66 HB3 0.03 -0.10 0.12 -0.04 3.06 3.07 2f05A25 PHE 66 HD2 -0.93 0.04 -0.11 -0.04 7.28 6.23 2f05A25 PHE 66 HE2 -1.10 -0.02 -0.11 -0.04 7.38 6.11 2f05A25 PHE 66 HZ -1.11 -0.01 -0.05 -0.04 7.32 6.10 2f05A25 ARG 67 H -0.01 0.29 -0.54 -0.55 8.46 7.64 2f05A25 ARG 67 HA -0.01 0.07 0.36 -0.75 4.34 4.02 2f05A25 ARG 67 HB2 0.00 -0.04 0.10 -0.04 1.90 1.93 2f05A25 ARG 67 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.72 2f05A25 ARG 67 HG2 -0.08 0.17 0.21 -0.04 1.67 1.93 2f05A25 ARG 67 HG3 -0.06 0.21 -0.04 -0.04 1.67 1.73 2f05A25 ARG 67 HD2 -0.06 0.04 0.10 -0.04 3.22 3.26 2f05A25 ARG 67 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.14 2f05A25 GLY 68 H 0.04 0.14 0.17 -0.55 8.43 8.23 2f05A25 GLY 68 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2f05A25 GLY 68 HA3 0.04 0.27 0.91 -0.51 4.01 4.72 2f05A25 GLN 69 H 0.11 0.68 -0.22 -0.55 8.47 8.50 2f05A25 GLN 69 HA 0.03 0.11 0.69 -0.75 4.36 4.44 2f05A25 GLN 69 HB2 0.14 0.15 0.24 -0.04 2.15 2.64 2f05A25 GLN 69 HB3 0.03 -0.14 0.17 -0.04 2.02 2.04 2f05A25 GLN 69 HG2 0.21 0.09 -0.15 -0.04 2.40 2.51 2f05A25 GLN 69 HG3 0.38 0.02 -0.01 -0.04 2.39 2.74 2f05A25 GLN 69 HE21 0.01 -0.02 -0.32 -0.04 6.97 6.60 2f05A25 GLN 69 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.52 2f05A25 GLU 70 H 0.04 0.57 -0.05 -0.55 8.60 8.62 2f05A25 GLU 70 HA 0.10 0.08 0.23 -0.75 4.29 3.95 2f05A25 GLU 70 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 2f05A25 GLU 70 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 2f05A25 GLU 70 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 2f05A25 GLU 70 HG3 0.05 0.11 -0.05 -0.04 2.34 2.41 2f05A25 ASP 71 H 0.04 0.14 -0.22 -0.55 8.40 7.81 2f05A25 ASP 71 HA 0.10 0.11 0.44 -0.75 4.63 4.53 2f05A25 ASP 71 HB2 0.01 0.03 0.09 -0.04 2.71 2.81 2f05A25 ASP 71 HB3 -0.02 -0.00 0.07 -0.04 2.70 2.71 2f05A25 LEU 72 H 0.06 0.10 -0.20 -0.55 8.37 7.78 2f05A25 LEU 72 HA 0.40 0.06 0.32 -0.75 4.35 4.37 2f05A25 LEU 72 HB2 -0.01 0.22 0.15 -0.04 1.64 1.95 2f05A25 LEU 72 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 2f05A25 LEU 72 HG -0.07 -0.10 0.03 -0.04 1.64 1.46 2f05A25 LEU 72 HD13 -0.17 0.02 -0.02 -0.04 0.93 0.71 2f05A25 LEU 72 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 2f05A25 LEU 73 H 0.13 0.36 -0.22 -0.55 8.37 8.10 2f05A25 LEU 73 HA 0.25 0.05 0.26 -0.75 4.35 4.15 2f05A25 LEU 73 HB2 0.20 -0.01 0.05 -0.04 1.64 1.84 2f05A25 LEU 73 HB3 0.37 -0.01 -0.03 -0.04 1.64 1.92 2f05A25 LEU 73 HG 0.09 0.38 -0.07 -0.04 1.64 2.00 2f05A25 LEU 73 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2f05A25 LEU 73 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2f05A25 SER 74 H 0.17 0.58 -0.16 -0.55 8.46 8.51 2f05A25 SER 74 HA 0.09 0.05 0.37 -0.75 4.49 4.25 2f05A25 SER 74 HB2 0.10 0.08 0.15 -0.04 3.95 4.25 2f05A25 SER 74 HB3 0.10 0.01 0.16 -0.04 3.93 4.17 2f05A25 GLU 75 H 0.16 0.50 -0.10 -0.55 8.60 8.61 2f05A25 GLU 75 HA 0.01 0.13 0.54 -0.75 4.29 4.21 2f05A25 GLU 75 HB2 -0.13 0.12 0.08 -0.04 2.09 2.12 2f05A25 GLU 75 HB3 -0.22 -0.05 0.11 -0.04 1.99 1.79 2f05A25 GLU 75 HG2 0.11 0.02 0.02 -0.04 2.34 2.45 2f05A25 GLU 75 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 2f05A25 PHE 76 H 0.25 0.28 -0.55 -0.55 8.34 7.77 2f05A25 PHE 76 HA 0.07 0.01 0.45 -0.75 4.62 4.39 2f05A25 PHE 76 HB2 0.14 0.23 0.14 -0.04 3.15 3.62 2f05A25 PHE 76 HB3 0.22 0.24 0.14 -0.04 3.06 3.62 2f05A25 PHE 76 HD2 0.23 0.03 -0.08 -0.04 7.28 7.41 2f05A25 PHE 76 HE2 0.32 -0.02 -0.09 -0.04 7.38 7.55 2f05A25 PHE 76 HZ 0.14 -0.01 -0.10 -0.04 7.32 7.30 2f05A25 GLY 77 H 0.13 0.38 -0.30 -0.55 8.43 8.10 2f05A25 GLY 77 HA2 -0.10 0.04 0.27 -0.51 4.01 3.72 2f05A25 GLY 77 HA3 -0.08 0.07 0.22 -0.51 4.01 3.71 2f05A25 GLN 78 H -0.02 0.18 -0.79 -0.55 8.47 7.30 2f05A25 GLN 78 HA -0.04 0.10 0.73 -0.75 4.36 4.40 2f05A25 GLN 78 HB2 -0.03 0.15 0.16 -0.04 2.15 2.39 2f05A25 GLN 78 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 2f05A25 GLN 78 HG2 -0.02 0.06 -0.03 -0.04 2.40 2.38 2f05A25 GLN 78 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 2f05A25 GLN 78 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2f05A25 GLN 78 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.60 2f05A25 PHE 79 H 0.02 0.44 0.04 -0.55 8.34 8.30 2f05A25 PHE 79 HA -0.09 -0.00 0.44 -0.75 4.62 4.21 2f05A25 PHE 79 HB2 -0.17 -0.03 0.10 -0.04 3.15 3.00 2f05A25 PHE 79 HB3 -0.20 0.07 0.16 -0.04 3.06 3.04 2f05A25 PHE 79 HD2 -0.09 0.01 -0.02 -0.04 7.28 7.14 2f05A25 PHE 79 HE2 0.05 -0.05 -0.09 -0.04 7.38 7.25 2f05A25 PHE 79 HZ 0.14 -0.04 -0.04 -0.04 7.32 7.34 2f05A25 LEU 80 H -0.22 0.44 -0.12 -0.55 8.37 7.92 2f05A25 LEU 80 HA -0.45 0.07 0.40 -0.75 4.35 3.62 2f05A25 LEU 80 HB2 -0.40 0.07 0.04 -0.04 1.64 1.30 2f05A25 LEU 80 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.34 2f05A25 LEU 80 HG -0.40 0.01 0.01 -0.04 1.64 1.23 2f05A25 LEU 80 HD13 -0.94 -0.02 -0.02 -0.04 0.93 -0.09 2f05A25 LEU 80 HD23 -0.72 -0.01 -0.05 -0.04 0.89 0.06 2f05A25 PRO 81 HA -0.09 0.03 0.38 -0.51 4.44 4.24 2f05A25 PRO 81 HB2 -0.03 0.04 0.03 -0.04 2.28 2.29 2f05A25 PRO 81 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 2f05A25 PRO 81 HG2 0.20 0.01 0.09 -0.04 2.03 2.29 2f05A25 PRO 81 HG3 0.06 0.05 0.07 -0.04 2.03 2.16 2f05A25 PRO 81 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 2f05A25 PRO 81 HD3 -0.19 0.15 0.18 -0.04 3.65 3.75 2f05A25 GLU 82 H -0.05 0.21 0.23 -0.55 8.60 8.45 2f05A25 GLU 82 HA -0.02 -0.00 0.34 -0.75 4.29 3.85 2f05A25 GLU 82 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 2f05A25 GLU 82 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 2f05A25 GLU 82 HG2 -0.01 -0.05 -0.55 -0.04 2.34 1.68 2f05A25 GLU 82 HG3 -0.00 0.08 -0.11 -0.04 2.34 2.27 2f05A25 ALA 83 H -0.03 0.35 -0.39 -0.55 8.40 7.78 2f05A25 ALA 83 HA 0.02 0.04 0.31 -0.75 4.34 3.96 2f05A25 ALA 83 HB3 -0.03 0.06 0.00 -0.04 1.41 1.41 2f05A25 LYS 84 H -0.03 0.05 -0.28 -0.55 8.42 7.62 2f05A25 LYS 84 HA -0.03 0.09 0.42 -0.75 4.32 4.05 2f05A25 LYS 84 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.75 2f05A25 LYS 84 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.75 2f05A25 LYS 84 HG2 -0.04 0.11 0.01 -0.04 1.46 1.50 2f05A25 LYS 84 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.37 2f05A25 LYS 84 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2f05A25 LYS 84 HD3 -0.05 0.02 -0.12 -0.04 1.68 1.49 2f05A25 LYS 84 HE2 -0.06 0.07 -0.31 -0.04 2.99 2.65 2f05A25 LYS 84 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 2f05A25 ARG 85 H -0.01 0.23 -0.55 -0.55 8.46 7.58 2f05A25 ARG 85 HA -0.01 0.07 0.18 -0.75 4.34 3.82 2f05A25 ARG 85 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 2f05A25 ARG 85 HB3 -0.01 0.09 0.09 -0.04 1.80 1.93 2f05A25 ARG 85 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 2f05A25 ARG 85 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2f05A25 ARG 85 HD2 -0.01 0.01 0.03 -0.04 3.22 3.20 2f05A25 ARG 85 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16