============================================================================= 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 10.533 -5.768 4.432 -99.200 -91.000 TYR 13 0.840 9.602 3.461 -4.888 -99.200 -91.000 PHE 21 1.000 2.624 11.529 0.747 -99.200 -91.000 HIS 24 0.900 0.837 17.773 5.007 -99.200 -91.000 TYR 28 0.840 4.224 5.893 7.449 -99.200 -91.000 PHE 31 1.000 0.091 2.770 2.155 -99.200 -91.000 HIS 36 0.900 -2.012 -1.753 9.367 -99.200 -91.000 TYR 38 0.840 -4.250 -5.709 -1.076 -99.200 -91.000 HIS 44 0.900 -2.464 -13.628 5.871 -99.200 -91.000 PHE 50 1.000 -19.375 -6.923 5.222 -99.200 -91.000 PHE 59 1.000 -3.138 2.560 -8.385 -99.200 -91.000 PHE 66 1.000 1.209 6.502 -0.804 -99.200 -91.000 PHE 76 1.000 -0.295 0.048 -3.129 -99.200 -91.000 PHE 79 1.000 5.065 -4.284 -1.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f05A22 GLU 1 HA -0.00 -0.10 0.23 -0.75 4.29 3.67 2f05A22 GLU 1 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 2f05A22 GLU 1 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2f05A22 GLU 1 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 2f05A22 GLU 1 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.28 2f05A22 SER 2 H 0.01 0.20 0.13 -0.55 8.46 8.25 2f05A22 SER 2 HA 0.00 0.07 0.59 -0.75 4.49 4.40 2f05A22 SER 2 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2f05A22 SER 2 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 2f05A22 ASP 3 H 0.01 0.14 0.11 -0.55 8.40 8.11 2f05A22 ASP 3 HA 0.02 0.08 0.37 -0.75 4.63 4.33 2f05A22 ASP 3 HB2 0.02 0.20 -0.06 -0.04 2.71 2.84 2f05A22 ASP 3 HB3 0.03 -0.15 0.20 -0.04 2.70 2.74 2f05A22 SER 4 H 0.05 0.20 0.13 -0.55 8.46 8.29 2f05A22 SER 4 HA 0.08 0.28 0.90 -0.75 4.49 4.99 2f05A22 SER 4 HB2 0.09 0.04 0.14 -0.04 3.95 4.18 2f05A22 SER 4 HB3 0.17 0.01 0.16 -0.04 3.93 4.22 2f05A22 VAL 5 H 0.07 0.31 -0.44 -0.55 8.24 7.63 2f05A22 VAL 5 HA 0.07 0.11 0.28 -0.75 4.13 3.82 2f05A22 VAL 5 HB 0.05 0.07 0.13 -0.04 2.12 2.33 2f05A22 VAL 5 HG13 0.04 0.02 -0.05 -0.04 0.97 0.93 2f05A22 VAL 5 HG23 0.04 -0.00 0.04 -0.04 0.95 0.99 2f05A22 GLU 6 H 0.09 0.22 -0.02 -0.55 8.60 8.35 2f05A22 GLU 6 HA 0.08 0.11 0.27 -0.75 4.29 4.00 2f05A22 GLU 6 HB2 0.12 0.03 0.04 -0.04 2.09 2.24 2f05A22 GLU 6 HB3 0.10 0.11 0.06 -0.04 1.99 2.23 2f05A22 GLU 6 HG2 0.06 -0.09 0.11 -0.04 2.34 2.38 2f05A22 GLU 6 HG3 0.04 0.12 0.05 -0.04 2.34 2.51 2f05A22 PHE 7 H 0.25 0.05 -0.38 -0.55 8.34 7.72 2f05A22 PHE 7 HA 0.14 0.12 0.51 -0.75 4.62 4.63 2f05A22 PHE 7 HB2 0.08 0.03 0.05 -0.04 3.15 3.27 2f05A22 PHE 7 HB3 0.05 0.10 0.05 -0.04 3.06 3.22 2f05A22 PHE 7 HD2 0.10 0.02 -0.02 -0.04 7.28 7.34 2f05A22 PHE 7 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 2f05A22 PHE 7 HZ 0.07 0.02 -0.02 -0.04 7.32 7.34 2f05A22 ASN 8 H 0.15 0.37 -0.25 -0.55 8.53 8.25 2f05A22 ASN 8 HA -0.07 0.01 0.39 -0.75 4.76 4.34 2f05A22 ASN 8 HB2 0.06 -0.03 0.11 -0.04 2.88 2.97 2f05A22 ASN 8 HB3 0.07 0.15 0.27 -0.04 2.79 3.24 2f05A22 ASN 8 HD21 0.04 0.23 0.09 -0.04 7.03 7.35 2f05A22 ASN 8 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 2f05A22 ASN 9 H 0.04 0.49 -0.20 -0.55 8.53 8.32 2f05A22 ASN 9 HA 0.05 0.02 0.45 -0.75 4.76 4.53 2f05A22 ASN 9 HB2 0.04 0.21 0.15 -0.04 2.88 3.24 2f05A22 ASN 9 HB3 0.00 -0.02 0.02 -0.04 2.79 2.74 2f05A22 ASN 9 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 2f05A22 ASN 9 HD22 0.04 -0.05 -0.10 -0.04 7.74 7.59 2f05A22 ALA 10 H -0.03 0.46 -0.23 -0.55 8.40 8.06 2f05A22 ALA 10 HA -0.29 0.03 0.38 -0.75 4.34 3.71 2f05A22 ALA 10 HB3 -0.34 0.07 0.16 -0.04 1.41 1.25 2f05A22 ILE 11 H -0.26 0.66 -0.09 -0.55 8.25 8.01 2f05A22 ILE 11 HA -0.21 -0.01 0.35 -0.75 4.18 3.57 2f05A22 ILE 11 HB -0.14 0.10 0.12 -0.04 1.89 1.93 2f05A22 ILE 11 HG12 -0.58 0.19 -0.15 -0.04 1.49 0.91 2f05A22 ILE 11 HG13 -0.36 -0.04 -0.03 -0.04 1.21 0.74 2f05A22 ILE 11 HG23 -0.09 -0.02 -0.03 -0.04 0.93 0.75 2f05A22 ILE 11 HD13 -1.17 -0.04 -0.03 -0.04 0.88 -0.41 2f05A22 SER 12 H -0.04 0.67 -0.20 -0.55 8.46 8.34 2f05A22 SER 12 HA -0.05 -0.01 0.41 -0.75 4.49 4.08 2f05A22 SER 12 HB2 0.11 0.18 0.17 -0.04 3.95 4.37 2f05A22 SER 12 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.86 2f05A22 TYR 13 H 0.13 0.47 -0.31 -0.55 8.29 8.02 2f05A22 TYR 13 HA -0.11 0.04 0.61 -0.75 4.56 4.34 2f05A22 TYR 13 HB2 -0.17 0.18 0.16 -0.04 3.06 3.18 2f05A22 TYR 13 HB3 -0.19 -0.05 0.02 -0.04 2.98 2.72 2f05A22 TYR 13 HD2 -0.11 0.08 -0.03 -0.04 7.15 7.04 2f05A22 TYR 13 HE2 -0.05 -0.06 -0.24 -0.04 6.85 6.46 2f05A22 VAL 14 H -0.06 0.54 -0.04 -0.55 8.24 8.12 2f05A22 VAL 14 HA -0.06 0.02 0.52 -0.75 4.13 3.86 2f05A22 VAL 14 HB -0.05 0.06 0.18 -0.04 2.12 2.27 2f05A22 VAL 14 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2f05A22 VAL 14 HG23 -0.11 0.08 -0.02 -0.04 0.95 0.86 2f05A22 ASN 15 H -0.04 0.89 0.03 -0.55 8.53 8.87 2f05A22 ASN 15 HA 0.01 0.00 0.41 -0.75 4.76 4.43 2f05A22 ASN 15 HB2 -0.04 0.08 0.12 -0.04 2.88 3.01 2f05A22 ASN 15 HB3 -0.06 0.15 0.10 -0.04 2.79 2.93 2f05A22 ASN 15 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2f05A22 ASN 15 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 2f05A22 LYS 16 H -0.11 0.38 -0.44 -0.55 8.42 7.70 2f05A22 LYS 16 HA -0.10 0.02 0.43 -0.75 4.32 3.91 2f05A22 LYS 16 HB2 -0.28 0.17 0.18 -0.04 1.87 1.90 2f05A22 LYS 16 HB3 -0.26 0.20 0.22 -0.04 1.79 1.90 2f05A22 LYS 16 HG2 -0.18 -0.04 -0.09 -0.04 1.46 1.11 2f05A22 LYS 16 HG3 -0.20 -0.03 0.05 -0.04 1.46 1.25 2f05A22 LYS 16 HD2 -0.66 0.02 0.00 -0.04 1.69 1.01 2f05A22 LYS 16 HD3 -0.32 -0.08 -0.02 -0.04 1.68 1.21 2f05A22 LYS 16 HE2 -0.64 0.14 -0.07 -0.04 2.99 2.38 2f05A22 LYS 16 HE3 -0.82 -0.04 -0.05 -0.04 2.99 2.03 2f05A22 ILE 17 H -0.05 0.56 -0.14 -0.55 8.25 8.06 2f05A22 ILE 17 HA 0.21 -0.02 0.41 -0.75 4.18 4.03 2f05A22 ILE 17 HB 0.09 0.20 0.24 -0.04 1.89 2.38 2f05A22 ILE 17 HG12 -0.69 -0.08 0.04 -0.04 1.49 0.72 2f05A22 ILE 17 HG13 -0.23 0.42 0.16 -0.04 1.21 1.52 2f05A22 ILE 17 HG23 0.16 -0.02 -0.13 -0.04 0.93 0.90 2f05A22 ILE 17 HD13 -0.40 -0.03 -0.02 -0.04 0.88 0.39 2f05A22 LYS 18 H 0.16 0.73 -0.07 -0.55 8.42 8.68 2f05A22 LYS 18 HA 0.12 -0.01 0.23 -0.75 4.32 3.91 2f05A22 LYS 18 HB2 0.03 0.18 0.18 -0.04 1.87 2.21 2f05A22 LYS 18 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.64 2f05A22 LYS 18 HG2 -0.15 -0.05 0.02 -0.04 1.46 1.23 2f05A22 LYS 18 HG3 0.21 0.24 -0.01 -0.04 1.46 1.85 2f05A22 LYS 18 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2f05A22 LYS 18 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2f05A22 LYS 18 HE2 0.12 -0.01 -0.16 -0.04 2.99 2.90 2f05A22 LYS 18 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2f05A22 THR 19 H 0.02 0.48 -0.37 -0.55 8.28 7.86 2f05A22 THR 19 HA -0.03 -0.00 0.43 -0.75 4.39 4.03 2f05A22 THR 19 HB -0.04 0.16 0.24 -0.04 4.32 4.64 2f05A22 THR 19 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.00 2f05A22 ARG 20 H -0.00 0.72 0.03 -0.55 8.46 8.65 2f05A22 ARG 20 HA -0.20 0.02 0.45 -0.75 4.34 3.85 2f05A22 ARG 20 HB2 -0.10 0.11 0.20 -0.04 1.90 2.07 2f05A22 ARG 20 HB3 -0.60 -0.06 0.07 -0.04 1.80 1.18 2f05A22 ARG 20 HG2 -0.12 0.07 0.10 -0.04 1.67 1.68 2f05A22 ARG 20 HG3 -0.14 -0.10 0.01 -0.04 1.67 1.41 2f05A22 ARG 20 HD2 -0.19 -0.02 0.05 -0.04 3.22 3.02 2f05A22 ARG 20 HD3 -0.16 0.02 0.02 -0.04 3.22 3.07 2f05A22 PHE 21 H 0.18 0.59 -0.38 -0.55 8.34 8.18 2f05A22 PHE 21 HA 0.07 0.14 0.87 -0.75 4.62 4.95 2f05A22 PHE 21 HB2 0.16 0.10 0.00 -0.04 3.15 3.37 2f05A22 PHE 21 HB3 0.15 -0.02 0.16 -0.04 3.06 3.32 2f05A22 PHE 21 HD2 0.12 0.11 0.05 -0.04 7.28 7.51 2f05A22 PHE 21 HE2 0.06 0.01 0.01 -0.04 7.38 7.42 2f05A22 PHE 21 HZ 0.21 -0.07 -0.03 -0.04 7.32 7.39 2f05A22 LEU 22 H -0.02 0.39 -0.48 -0.55 8.37 7.72 2f05A22 LEU 22 HA 0.01 0.20 0.42 -0.75 4.35 4.24 2f05A22 LEU 22 HB2 -0.04 0.47 0.32 -0.04 1.64 2.36 2f05A22 LEU 22 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.51 2f05A22 LEU 22 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 2f05A22 LEU 22 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 2f05A22 LEU 22 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.84 2f05A22 ASP 23 H -0.11 0.14 -0.19 -0.55 8.40 7.69 2f05A22 ASP 23 HA -0.09 0.14 0.52 -0.75 4.63 4.44 2f05A22 ASP 23 HB2 -0.17 0.00 0.06 -0.04 2.71 2.56 2f05A22 ASP 23 HB3 -0.44 0.02 0.03 -0.04 2.70 2.28 2f05A22 HIS 24 H 0.04 0.24 -0.84 -0.55 8.41 7.31 2f05A22 HIS 24 HA 0.06 0.19 0.94 -0.75 4.63 5.06 2f05A22 HIS 24 HB2 0.19 0.03 0.17 -0.04 3.26 3.62 2f05A22 HIS 24 HB3 0.11 -0.11 0.16 -0.04 3.20 3.32 2f05A22 HIS 24 HD2 0.09 0.05 0.02 -0.04 6.97 7.09 2f05A22 HIS 24 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2f05A22 PRO 25 HA 0.09 0.17 0.37 -0.51 4.44 4.56 2f05A22 PRO 25 HB2 0.05 -0.02 -0.01 -0.04 2.28 2.25 2f05A22 PRO 25 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2f05A22 PRO 25 HG2 0.03 0.01 0.05 -0.04 2.03 2.07 2f05A22 PRO 25 HG3 0.01 0.22 0.06 -0.04 2.03 2.27 2f05A22 PRO 25 HD2 0.08 0.04 0.11 -0.04 3.68 3.87 2f05A22 PRO 25 HD3 0.06 0.25 -0.51 -0.04 3.65 3.40 2f05A22 GLU 26 H 0.11 0.16 -0.38 -0.55 8.60 7.94 2f05A22 GLU 26 HA 0.07 0.08 0.44 -0.75 4.29 4.13 2f05A22 GLU 26 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2f05A22 GLU 26 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 2f05A22 GLU 26 HG2 0.08 -0.05 0.01 -0.04 2.34 2.33 2f05A22 GLU 26 HG3 0.02 0.05 -0.14 -0.04 2.34 2.23 2f05A22 ILE 27 H 0.11 0.41 -0.17 -0.55 8.25 8.05 2f05A22 ILE 27 HA -0.06 0.04 0.33 -0.75 4.18 3.73 2f05A22 ILE 27 HB 0.07 0.18 0.16 -0.04 1.89 2.26 2f05A22 ILE 27 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.47 2f05A22 ILE 27 HG13 0.08 -0.10 0.11 -0.04 1.21 1.26 2f05A22 ILE 27 HG23 -0.48 0.01 -0.01 -0.04 0.93 0.41 2f05A22 ILE 27 HD13 0.20 0.03 0.08 -0.04 0.88 1.16 2f05A22 TYR 28 H 0.19 0.26 -0.37 -0.55 8.29 7.82 2f05A22 TYR 28 HA 0.04 0.04 0.33 -0.75 4.56 4.21 2f05A22 TYR 28 HB2 0.07 0.08 0.09 -0.04 3.06 3.27 2f05A22 TYR 28 HB3 0.06 0.16 0.13 -0.04 2.98 3.29 2f05A22 TYR 28 HD2 0.08 0.02 -0.15 -0.04 7.15 7.06 2f05A22 TYR 28 HE2 0.07 0.01 -0.02 -0.04 6.85 6.86 2f05A22 ARG 29 H 0.16 0.34 -0.25 -0.55 8.46 8.16 2f05A22 ARG 29 HA 0.09 0.02 0.41 -0.75 4.34 4.11 2f05A22 ARG 29 HB2 0.08 0.11 0.19 -0.04 1.90 2.24 2f05A22 ARG 29 HB3 0.06 -0.03 0.02 -0.04 1.80 1.80 2f05A22 ARG 29 HG2 0.09 -0.01 0.02 -0.04 1.67 1.73 2f05A22 ARG 29 HG3 0.14 -0.04 0.03 -0.04 1.67 1.76 2f05A22 ARG 29 HD2 0.26 -0.09 0.04 -0.04 3.22 3.39 2f05A22 ARG 29 HD3 0.11 0.04 -0.00 -0.04 3.22 3.33 2f05A22 SER 30 H 0.00 0.60 -0.05 -0.55 8.46 8.47 2f05A22 SER 30 HA -0.05 0.01 0.43 -0.75 4.49 4.13 2f05A22 SER 30 HB2 -0.10 0.13 0.09 -0.04 3.95 4.02 2f05A22 SER 30 HB3 -0.08 -0.02 0.05 -0.04 3.93 3.84 2f05A22 PHE 31 H -0.03 0.45 -0.39 -0.55 8.34 7.82 2f05A22 PHE 31 HA -0.29 0.08 0.69 -0.75 4.62 4.35 2f05A22 PHE 31 HB2 -0.57 0.03 0.09 -0.04 3.15 2.65 2f05A22 PHE 31 HB3 -0.31 0.20 0.20 -0.04 3.06 3.10 2f05A22 PHE 31 HD2 -0.37 0.05 -0.01 -0.04 7.28 6.91 2f05A22 PHE 31 HE2 -0.14 -0.01 -0.05 -0.04 7.38 7.14 2f05A22 PHE 31 HZ 0.30 0.01 -0.05 -0.04 7.32 7.55 2f05A22 LEU 32 H -0.16 0.60 0.05 -0.55 8.37 8.32 2f05A22 LEU 32 HA -0.65 -0.01 0.40 -0.75 4.35 3.33 2f05A22 LEU 32 HB2 -0.10 0.12 0.22 -0.04 1.64 1.83 2f05A22 LEU 32 HB3 -0.32 -0.05 0.05 -0.04 1.64 1.29 2f05A22 LEU 32 HG -0.19 0.44 0.10 -0.04 1.64 1.94 2f05A22 LEU 32 HD13 0.20 -0.02 -0.04 -0.04 0.93 1.03 2f05A22 LEU 32 HD23 -0.21 -0.03 0.02 -0.04 0.89 0.63 2f05A22 GLU 33 H -0.17 0.54 -0.34 -0.55 8.60 8.08 2f05A22 GLU 33 HA 0.03 0.02 0.29 -0.75 4.29 3.88 2f05A22 GLU 33 HB2 0.01 -0.06 0.06 -0.04 2.09 2.05 2f05A22 GLU 33 HB3 -0.02 0.13 0.11 -0.04 1.99 2.17 2f05A22 GLU 33 HG2 -0.09 0.41 0.07 -0.04 2.34 2.68 2f05A22 GLU 33 HG3 -0.06 -0.06 -0.19 -0.04 2.34 1.99 2f05A22 ILE 34 H -0.28 0.42 -0.40 -0.55 8.25 7.45 2f05A22 ILE 34 HA -0.05 0.01 0.46 -0.75 4.18 3.85 2f05A22 ILE 34 HB -0.35 0.23 0.20 -0.04 1.89 1.93 2f05A22 ILE 34 HG12 -0.07 -0.09 0.03 -0.04 1.49 1.32 2f05A22 ILE 34 HG13 -0.14 0.19 0.14 -0.04 1.21 1.36 2f05A22 ILE 34 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2f05A22 ILE 34 HD13 -0.11 -0.05 -0.08 -0.04 0.88 0.59 2f05A22 LEU 35 H -0.57 0.52 -0.01 -0.55 8.37 7.76 2f05A22 LEU 35 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2f05A22 LEU 35 HB2 -0.86 0.06 0.09 -0.04 1.64 0.89 2f05A22 LEU 35 HB3 -0.40 0.07 0.10 -0.04 1.64 1.37 2f05A22 LEU 35 HG 0.03 -0.00 -0.02 -0.04 1.64 1.61 2f05A22 LEU 35 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 2f05A22 LEU 35 HD23 0.28 -0.00 -0.01 -0.04 0.89 1.11 2f05A22 HIS 36 H -0.27 0.72 -0.06 -0.55 8.41 8.25 2f05A22 HIS 36 HA 0.03 0.00 0.49 -0.75 4.63 4.40 2f05A22 HIS 36 HB2 -0.02 -0.01 0.17 -0.04 3.26 3.36 2f05A22 HIS 36 HB3 0.01 0.45 0.17 -0.04 3.20 3.79 2f05A22 HIS 36 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 2f05A22 HIS 36 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 2f05A22 THR 37 H 0.07 0.49 -0.17 -0.55 8.28 8.12 2f05A22 THR 37 HA 0.05 -0.10 0.55 -0.75 4.39 4.13 2f05A22 THR 37 HB 0.03 0.16 0.39 -0.04 4.32 4.86 2f05A22 THR 37 HG23 0.04 0.02 -0.04 -0.04 1.22 1.19 2f05A22 TYR 38 H 0.16 0.46 -0.33 -0.55 8.29 8.04 2f05A22 TYR 38 HA 0.03 0.03 0.48 -0.75 4.56 4.34 2f05A22 TYR 38 HB2 0.06 0.03 0.11 -0.04 3.06 3.23 2f05A22 TYR 38 HB3 0.05 0.14 0.20 -0.04 2.98 3.33 2f05A22 TYR 38 HD2 0.05 0.04 -0.10 -0.04 7.15 7.11 2f05A22 TYR 38 HE2 0.01 -0.06 -0.00 -0.04 6.85 6.76 2f05A22 GLN 39 H 0.18 0.60 -0.09 -0.55 8.47 8.61 2f05A22 GLN 39 HA 0.09 -0.01 0.45 -0.75 4.36 4.14 2f05A22 GLN 39 HB2 0.14 0.21 0.13 -0.04 2.15 2.59 2f05A22 GLN 39 HB3 0.15 -0.10 -0.14 -0.04 2.02 1.89 2f05A22 GLN 39 HG2 0.19 0.20 0.06 -0.04 2.40 2.82 2f05A22 GLN 39 HG3 0.16 -0.09 -0.05 -0.04 2.39 2.37 2f05A22 GLN 39 HE21 0.19 -0.01 -0.04 -0.04 6.97 7.07 2f05A22 GLN 39 HE22 0.10 -0.01 -0.04 -0.04 7.69 7.71 2f05A22 LYS 40 H 0.05 0.47 -0.31 -0.55 8.42 8.07 2f05A22 LYS 40 HA -0.01 -0.01 0.43 -0.75 4.32 3.97 2f05A22 LYS 40 HB2 0.02 0.07 -0.26 -0.04 1.87 1.67 2f05A22 LYS 40 HB3 0.01 0.06 0.18 -0.04 1.79 2.00 2f05A22 LYS 40 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 2f05A22 LYS 40 HG3 0.00 -0.16 -0.11 -0.04 1.46 1.15 2f05A22 LYS 40 HD2 -0.02 0.05 0.00 -0.04 1.69 1.68 2f05A22 LYS 40 HD3 -0.05 0.06 -0.58 -0.04 1.68 1.07 2f05A22 LYS 40 HE2 0.00 0.01 -0.10 -0.04 2.99 2.85 2f05A22 LYS 40 HE3 -0.06 -0.05 -0.36 -0.04 2.99 2.49 2f05A22 GLU 41 H -0.10 0.37 -0.35 -0.55 8.60 7.97 2f05A22 GLU 41 HA -0.12 0.02 0.48 -0.75 4.29 3.92 2f05A22 GLU 41 HB2 -0.19 0.08 0.26 -0.04 2.09 2.20 2f05A22 GLU 41 HB3 -0.37 0.06 0.16 -0.04 1.99 1.79 2f05A22 GLU 41 HG2 -0.12 -0.16 0.01 -0.04 2.34 2.03 2f05A22 GLU 41 HG3 -0.15 0.30 -0.00 -0.04 2.34 2.45 2f05A22 GLN 42 H -0.16 0.37 -0.28 -0.55 8.47 7.86 2f05A22 GLN 42 HA -0.10 0.09 0.63 -0.75 4.36 4.24 2f05A22 GLN 42 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 2f05A22 GLN 42 HB3 -0.10 -0.09 0.05 -0.04 2.02 1.83 2f05A22 GLN 42 HG2 -0.11 0.20 0.18 -0.04 2.40 2.63 2f05A22 GLN 42 HG3 0.16 0.05 -0.02 -0.04 2.39 2.54 2f05A22 GLN 42 HE21 0.14 -0.06 -0.02 -0.04 6.97 7.00 2f05A22 GLN 42 HE22 0.14 0.01 -0.11 -0.04 7.69 7.68 2f05A22 LEU 43 H -0.10 0.17 -1.10 -0.55 8.37 6.80 2f05A22 LEU 43 HA -0.10 0.08 0.34 -0.75 4.35 3.91 2f05A22 LEU 43 HB2 -0.12 0.01 -0.14 -0.04 1.64 1.34 2f05A22 LEU 43 HB3 -0.22 0.00 0.14 -0.04 1.64 1.52 2f05A22 LEU 43 HG -0.09 -0.07 0.01 -0.04 1.64 1.45 2f05A22 LEU 43 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.71 2f05A22 LEU 43 HD23 -0.06 0.00 0.02 -0.04 0.89 0.82 2f05A22 HIS 44 H 0.00 0.47 -0.10 -0.55 8.41 8.23 2f05A22 HIS 44 HA -0.00 0.01 0.40 -0.75 4.63 4.28 2f05A22 HIS 44 HB2 0.01 0.02 -0.10 -0.04 3.26 3.15 2f05A22 HIS 44 HB3 0.01 -0.12 0.01 -0.04 3.20 3.06 2f05A22 HIS 44 HD2 -0.00 -0.11 0.11 -0.04 6.97 6.91 2f05A22 HIS 44 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.65 2f05A22 THR 45 H 0.10 0.06 0.04 -0.55 8.28 7.93 2f05A22 THR 45 HA 0.01 -0.05 0.29 -0.75 4.39 3.89 2f05A22 THR 45 HB 0.09 0.29 -0.08 -0.04 4.32 4.58 2f05A22 THR 45 HG23 -0.03 -0.01 0.13 -0.04 1.22 1.27 2f05A22 LYS 46 H -0.08 0.03 0.14 -0.55 8.42 7.96 2f05A22 LYS 46 HA -0.01 0.15 0.81 -0.75 4.32 4.52 2f05A22 LYS 46 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.84 2f05A22 LYS 46 HB3 -0.10 -0.04 0.07 -0.04 1.79 1.67 2f05A22 LYS 46 HG2 -0.01 0.13 -0.09 -0.04 1.46 1.45 2f05A22 LYS 46 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 2f05A22 LYS 46 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2f05A22 LYS 46 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 2f05A22 LYS 46 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 2f05A22 LYS 46 HE3 0.01 0.05 -0.05 -0.04 2.99 2.95 2f05A22 GLY 47 H 0.01 0.20 0.10 -0.55 8.43 8.19 2f05A22 GLY 47 HA2 0.06 0.10 0.47 -0.51 4.01 4.14 2f05A22 GLY 47 HA3 0.03 0.10 0.19 -0.51 4.01 3.82 2f05A22 ARG 48 H 0.03 0.13 0.16 -0.55 8.46 8.22 2f05A22 ARG 48 HA 0.03 0.11 0.48 -0.75 4.34 4.21 2f05A22 ARG 48 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 2f05A22 ARG 48 HB3 0.02 -0.03 0.09 -0.04 1.80 1.83 2f05A22 ARG 48 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2f05A22 ARG 48 HG3 0.03 0.09 -0.01 -0.04 1.67 1.73 2f05A22 ARG 48 HD2 0.02 0.03 0.06 -0.04 3.22 3.30 2f05A22 ARG 48 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2f05A22 PRO 49 HA 0.07 0.02 0.36 -0.51 4.44 4.38 2f05A22 PRO 49 HB2 0.06 0.01 0.13 -0.04 2.28 2.45 2f05A22 PRO 49 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2f05A22 PRO 49 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2f05A22 PRO 49 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 2f05A22 PRO 49 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2f05A22 PRO 49 HD3 0.03 0.19 0.27 -0.04 3.65 4.10 2f05A22 PHE 50 H 0.12 0.18 0.17 -0.55 8.34 8.25 2f05A22 PHE 50 HA -0.01 0.04 0.26 -0.75 4.62 4.16 2f05A22 PHE 50 HB2 -0.01 -0.04 -0.13 -0.04 3.15 2.93 2f05A22 PHE 50 HB3 -0.00 0.17 -0.15 -0.04 3.06 3.04 2f05A22 PHE 50 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 2f05A22 PHE 50 HE2 -0.01 -0.00 0.03 -0.04 7.38 7.36 2f05A22 PHE 50 HZ -0.01 -0.00 0.03 -0.04 7.32 7.29 2f05A22 ARG 51 H 0.02 0.44 -0.59 -0.55 8.46 7.78 2f05A22 ARG 51 HA -0.05 0.07 0.41 -0.75 4.34 4.02 2f05A22 ARG 51 HB2 0.02 0.03 -0.16 -0.04 1.90 1.75 2f05A22 ARG 51 HB3 -0.00 0.08 0.16 -0.04 1.80 2.00 2f05A22 ARG 51 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2f05A22 ARG 51 HG3 -0.01 -0.08 -0.09 -0.04 1.67 1.46 2f05A22 ARG 51 HD2 -0.01 0.02 -0.15 -0.04 3.22 3.04 2f05A22 ARG 51 HD3 0.01 0.04 -0.07 -0.04 3.22 3.15 2f05A22 GLY 52 H -0.24 0.46 0.19 -0.55 8.43 8.29 2f05A22 GLY 52 HA2 -0.13 0.19 0.74 -0.51 4.01 4.30 2f05A22 GLY 52 HA3 -0.19 0.02 0.36 -0.51 4.01 3.69 2f05A22 MET 53 H -0.05 0.46 -0.25 -0.55 8.47 8.08 2f05A22 MET 53 HA -0.00 -0.00 0.37 -0.75 4.52 4.13 2f05A22 MET 53 HB2 0.02 0.03 -0.07 -0.04 2.15 2.09 2f05A22 MET 53 HB3 0.05 0.05 0.03 -0.04 2.03 2.12 2f05A22 MET 53 HG2 0.12 -0.04 -0.29 -0.04 2.63 2.38 2f05A22 MET 53 HG3 0.05 -0.03 -0.16 -0.04 2.56 2.38 2f05A22 MET 53 HE3 0.16 0.01 -0.02 -0.04 2.10 2.21 2f05A22 SER 54 H 0.02 0.13 0.20 -0.55 8.46 8.26 2f05A22 SER 54 HA 0.01 0.19 0.48 -0.75 4.49 4.42 2f05A22 SER 54 HB2 0.04 -0.12 0.11 -0.04 3.95 3.94 2f05A22 SER 54 HB3 0.03 -0.01 0.10 -0.04 3.93 4.00 2f05A22 GLU 55 H 0.09 0.23 0.18 -0.55 8.60 8.54 2f05A22 GLU 55 HA 0.33 0.15 0.22 -0.75 4.29 4.23 2f05A22 GLU 55 HB2 0.17 0.09 0.18 -0.04 2.09 2.49 2f05A22 GLU 55 HB3 0.10 -0.02 0.14 -0.04 1.99 2.17 2f05A22 GLU 55 HG2 0.10 0.06 -0.10 -0.04 2.34 2.36 2f05A22 GLU 55 HG3 0.20 0.08 0.09 -0.04 2.34 2.67 2f05A22 GLU 56 H 0.09 0.11 -0.22 -0.55 8.60 8.04 2f05A22 GLU 56 HA 0.13 0.13 0.41 -0.75 4.29 4.21 2f05A22 GLU 56 HB2 0.06 0.03 0.07 -0.04 2.09 2.20 2f05A22 GLU 56 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 2f05A22 GLU 56 HG2 0.10 0.00 -0.14 -0.04 2.34 2.26 2f05A22 GLU 56 HG3 0.08 0.03 0.02 -0.04 2.34 2.42 2f05A22 GLU 57 H 0.10 0.19 -0.16 -0.55 8.60 8.18 2f05A22 GLU 57 HA 0.08 0.09 0.48 -0.75 4.29 4.18 2f05A22 GLU 57 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 2f05A22 GLU 57 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 2f05A22 GLU 57 HG2 0.07 0.27 -0.02 -0.04 2.34 2.62 2f05A22 GLU 57 HG3 0.05 0.01 -0.29 -0.04 2.34 2.07 2f05A22 VAL 58 H 0.16 0.45 -0.32 -0.55 8.24 7.97 2f05A22 VAL 58 HA 0.14 0.06 0.42 -0.75 4.13 3.99 2f05A22 VAL 58 HB 0.28 0.19 0.12 -0.04 2.12 2.67 2f05A22 VAL 58 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.96 2f05A22 VAL 58 HG23 0.39 0.05 -0.35 -0.04 0.95 1.00 2f05A22 PHE 59 H 0.31 0.52 -0.19 -0.55 8.34 8.43 2f05A22 PHE 59 HA 0.13 0.01 0.25 -0.75 4.62 4.26 2f05A22 PHE 59 HB2 0.17 0.03 0.11 -0.04 3.15 3.42 2f05A22 PHE 59 HB3 0.09 0.16 0.13 -0.04 3.06 3.41 2f05A22 PHE 59 HD2 0.21 0.02 -0.06 -0.04 7.28 7.41 2f05A22 PHE 59 HE2 0.11 0.07 -0.01 -0.04 7.38 7.51 2f05A22 PHE 59 HZ 0.07 -0.04 -0.09 -0.04 7.32 7.22 2f05A22 THR 60 H 0.10 0.20 -0.53 -0.55 8.28 7.49 2f05A22 THR 60 HA -0.09 0.02 0.35 -0.75 4.39 3.92 2f05A22 THR 60 HB 0.02 0.36 0.24 -0.04 4.32 4.89 2f05A22 THR 60 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2f05A22 GLU 61 H -0.04 0.51 -0.07 -0.55 8.60 8.45 2f05A22 GLU 61 HA -0.11 0.05 0.30 -0.75 4.29 3.78 2f05A22 GLU 61 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 2f05A22 GLU 61 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 2f05A22 GLU 61 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.24 2f05A22 GLU 61 HG3 -0.02 0.03 0.05 -0.04 2.34 2.35 2f05A22 VAL 62 H -0.18 0.41 -0.34 -0.55 8.24 7.59 2f05A22 VAL 62 HA -0.36 0.07 0.51 -0.75 4.13 3.60 2f05A22 VAL 62 HB -0.44 0.05 0.05 -0.04 2.12 1.73 2f05A22 VAL 62 HG13 -0.99 -0.01 -0.09 -0.04 0.97 -0.17 2f05A22 VAL 62 HG23 -0.12 0.09 -0.06 -0.04 0.95 0.82 2f05A22 ALA 63 H -0.52 0.77 -0.06 -0.55 8.40 8.05 2f05A22 ALA 63 HA -0.30 -0.00 0.39 -0.75 4.34 3.67 2f05A22 ALA 63 HB3 -0.60 0.01 0.07 -0.04 1.41 0.84 2f05A22 ASN 64 H -0.23 0.59 -0.19 -0.55 8.53 8.16 2f05A22 ASN 64 HA -0.10 -0.01 0.38 -0.75 4.76 4.28 2f05A22 ASN 64 HB2 -0.09 -0.06 0.06 -0.04 2.88 2.75 2f05A22 ASN 64 HB3 -0.14 0.10 0.15 -0.04 2.79 2.85 2f05A22 ASN 64 HD21 -0.13 0.19 -0.04 -0.04 7.03 7.01 2f05A22 ASN 64 HD22 -0.09 -0.07 -0.09 -0.04 7.74 7.45 2f05A22 LEU 65 H -0.32 0.18 -0.61 -0.55 8.37 7.07 2f05A22 LEU 65 HA -0.31 0.01 0.42 -0.75 4.35 3.72 2f05A22 LEU 65 HB2 -0.48 0.22 0.31 -0.04 1.64 1.65 2f05A22 LEU 65 HB3 -1.25 0.06 0.19 -0.04 1.64 0.60 2f05A22 LEU 65 HG -0.54 -0.09 0.02 -0.04 1.64 0.99 2f05A22 LEU 65 HD13 -1.23 0.04 -0.12 -0.04 0.93 -0.41 2f05A22 LEU 65 HD23 -0.24 -0.01 -0.15 -0.04 0.89 0.46 2f05A22 PHE 66 H -0.39 0.58 -0.12 -0.55 8.34 7.86 2f05A22 PHE 66 HA 0.09 0.15 0.52 -0.75 4.62 4.62 2f05A22 PHE 66 HB2 -0.12 0.02 0.10 -0.04 3.15 3.10 2f05A22 PHE 66 HB3 0.08 -0.10 0.17 -0.04 3.06 3.17 2f05A22 PHE 66 HD2 -0.60 0.03 -0.10 -0.04 7.28 6.58 2f05A22 PHE 66 HE2 -0.83 -0.02 -0.06 -0.04 7.38 6.43 2f05A22 PHE 66 HZ -1.96 -0.02 -0.04 -0.04 7.32 5.26 2f05A22 ARG 67 H 0.03 0.31 -0.69 -0.55 8.46 7.56 2f05A22 ARG 67 HA 0.03 0.01 0.31 -0.75 4.34 3.94 2f05A22 ARG 67 HB2 0.03 -0.00 0.09 -0.04 1.90 1.97 2f05A22 ARG 67 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 2f05A22 ARG 67 HG2 -0.05 0.15 0.03 -0.04 1.67 1.75 2f05A22 ARG 67 HG3 -0.04 0.38 0.06 -0.04 1.67 2.02 2f05A22 ARG 67 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.15 2f05A22 ARG 67 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 2f05A22 GLY 68 H 0.05 0.14 0.12 -0.55 8.43 8.19 2f05A22 GLY 68 HA2 0.03 -0.02 0.40 -0.51 4.01 3.91 2f05A22 GLY 68 HA3 0.04 0.25 0.86 -0.51 4.01 4.65 2f05A22 GLN 69 H 0.13 0.61 -0.42 -0.55 8.47 8.24 2f05A22 GLN 69 HA 0.02 0.08 0.55 -0.75 4.36 4.26 2f05A22 GLN 69 HB2 0.19 0.14 0.25 -0.04 2.15 2.69 2f05A22 GLN 69 HB3 0.03 -0.12 0.15 -0.04 2.02 2.04 2f05A22 GLN 69 HG2 0.13 0.13 -0.14 -0.04 2.40 2.47 2f05A22 GLN 69 HG3 0.10 0.02 -0.02 -0.04 2.39 2.45 2f05A22 GLN 69 HE21 -0.15 0.09 -0.04 -0.04 6.97 6.83 2f05A22 GLN 69 HE22 -0.13 -0.01 -0.02 -0.04 7.69 7.48 2f05A22 GLU 70 H 0.04 0.55 0.12 -0.55 8.60 8.76 2f05A22 GLU 70 HA 0.09 0.10 0.31 -0.75 4.29 4.04 2f05A22 GLU 70 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 2f05A22 GLU 70 HB3 0.08 0.00 0.10 -0.04 1.99 2.13 2f05A22 GLU 70 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.29 2f05A22 GLU 70 HG3 0.05 0.12 -0.07 -0.04 2.34 2.40 2f05A22 ASP 71 H 0.05 0.14 -0.26 -0.55 8.40 7.78 2f05A22 ASP 71 HA 0.11 0.11 0.49 -0.75 4.63 4.58 2f05A22 ASP 71 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 2f05A22 ASP 71 HB3 0.22 0.06 -0.02 -0.04 2.70 2.91 2f05A22 LEU 72 H 0.04 0.23 -0.19 -0.55 8.37 7.91 2f05A22 LEU 72 HA 0.18 0.06 0.28 -0.75 4.35 4.12 2f05A22 LEU 72 HB2 -0.26 0.23 0.14 -0.04 1.64 1.71 2f05A22 LEU 72 HB3 -0.65 0.00 0.04 -0.04 1.64 0.99 2f05A22 LEU 72 HG -0.09 -0.09 0.06 -0.04 1.64 1.47 2f05A22 LEU 72 HD13 -0.33 0.02 0.00 -0.04 0.93 0.58 2f05A22 LEU 72 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.69 2f05A22 LEU 73 H 0.08 0.17 -0.43 -0.55 8.37 7.64 2f05A22 LEU 73 HA 0.25 0.06 0.26 -0.75 4.35 4.18 2f05A22 LEU 73 HB2 0.19 0.05 0.10 -0.04 1.64 1.94 2f05A22 LEU 73 HB3 0.36 -0.01 -0.02 -0.04 1.64 1.93 2f05A22 LEU 73 HG 0.10 0.28 -0.04 -0.04 1.64 1.93 2f05A22 LEU 73 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 2f05A22 LEU 73 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2f05A22 SER 74 H 0.13 0.56 -0.09 -0.55 8.46 8.51 2f05A22 SER 74 HA 0.08 0.05 0.42 -0.75 4.49 4.28 2f05A22 SER 74 HB2 0.05 0.06 0.19 -0.04 3.95 4.21 2f05A22 SER 74 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 2f05A22 GLU 75 H -0.00 0.51 -0.14 -0.55 8.60 8.43 2f05A22 GLU 75 HA -0.11 0.08 0.43 -0.75 4.29 3.94 2f05A22 GLU 75 HB2 -0.55 0.08 0.07 -0.04 2.09 1.64 2f05A22 GLU 75 HB3 -0.54 -0.03 0.03 -0.04 1.99 1.40 2f05A22 GLU 75 HG2 -0.18 0.13 0.09 -0.04 2.34 2.33 2f05A22 GLU 75 HG3 -1.05 -0.03 -0.01 -0.04 2.34 1.21 2f05A22 PHE 76 H 0.17 0.40 -0.33 -0.55 8.34 8.03 2f05A22 PHE 76 HA 0.07 0.00 0.41 -0.75 4.62 4.35 2f05A22 PHE 76 HB2 0.06 0.16 0.15 -0.04 3.15 3.48 2f05A22 PHE 76 HB3 0.22 0.15 0.16 -0.04 3.06 3.56 2f05A22 PHE 76 HD2 0.28 0.03 -0.07 -0.04 7.28 7.48 2f05A22 PHE 76 HE2 0.31 -0.03 -0.10 -0.04 7.38 7.51 2f05A22 PHE 76 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.19 2f05A22 GLY 77 H 0.18 0.42 -0.30 -0.55 8.43 8.18 2f05A22 GLY 77 HA2 -0.11 -0.03 0.37 -0.51 4.01 3.73 2f05A22 GLY 77 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 2f05A22 GLN 78 H -0.02 0.18 -0.58 -0.55 8.47 7.51 2f05A22 GLN 78 HA -0.05 0.13 0.70 -0.75 4.36 4.38 2f05A22 GLN 78 HB2 -0.04 0.01 0.08 -0.04 2.15 2.16 2f05A22 GLN 78 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 2f05A22 GLN 78 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 2f05A22 GLN 78 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 2f05A22 GLN 78 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2f05A22 GLN 78 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 2f05A22 PHE 79 H 0.05 0.54 0.04 -0.55 8.34 8.42 2f05A22 PHE 79 HA -0.09 -0.02 0.41 -0.75 4.62 4.17 2f05A22 PHE 79 HB2 -0.11 -0.04 0.09 -0.04 3.15 3.05 2f05A22 PHE 79 HB3 -0.21 0.09 0.20 -0.04 3.06 3.10 2f05A22 PHE 79 HD2 -0.12 0.02 -0.02 -0.04 7.28 7.12 2f05A22 PHE 79 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 2f05A22 PHE 79 HZ 0.12 -0.03 -0.03 -0.04 7.32 7.33 2f05A22 LEU 80 H -0.20 0.41 -0.17 -0.55 8.37 7.86 2f05A22 LEU 80 HA -0.39 0.03 0.35 -0.75 4.35 3.59 2f05A22 LEU 80 HB2 -0.35 0.13 0.11 -0.04 1.64 1.49 2f05A22 LEU 80 HB3 -0.20 -0.26 0.03 -0.04 1.64 1.16 2f05A22 LEU 80 HG -0.54 0.02 0.07 -0.04 1.64 1.15 2f05A22 LEU 80 HD13 -1.07 0.01 -0.04 -0.04 0.93 -0.21 2f05A22 LEU 80 HD23 -0.48 -0.04 -0.00 -0.04 0.89 0.33 2f05A22 PRO 81 HA -0.08 0.17 0.40 -0.51 4.44 4.42 2f05A22 PRO 81 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.18 2f05A22 PRO 81 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2f05A22 PRO 81 HG2 0.13 -0.20 0.11 -0.04 2.03 2.02 2f05A22 PRO 81 HG3 0.14 0.10 0.07 -0.04 2.03 2.30 2f05A22 PRO 81 HD2 -0.06 0.00 0.22 -0.04 3.68 3.80 2f05A22 PRO 81 HD3 -0.08 0.19 0.17 -0.04 3.65 3.88 2f05A22 GLU 82 H -0.03 0.02 -0.25 -0.55 8.60 7.79 2f05A22 GLU 82 HA -0.01 -0.13 0.27 -0.75 4.29 3.67 2f05A22 GLU 82 HB2 -0.03 0.29 0.16 -0.04 2.09 2.47 2f05A22 GLU 82 HB3 -0.03 -0.10 0.17 -0.04 1.99 1.99 2f05A22 GLU 82 HG2 -0.06 -0.10 0.01 -0.04 2.34 2.14 2f05A22 GLU 82 HG3 -0.07 0.22 -0.31 -0.04 2.34 2.15 2f05A22 ALA 83 H 0.05 -0.02 -0.00 -0.55 8.40 7.88 2f05A22 ALA 83 HA 0.00 0.24 0.22 -0.75 4.34 4.05 2f05A22 ALA 83 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 2f05A22 LYS 84 H 0.03 -0.07 -0.06 -0.55 8.42 7.76 2f05A22 LYS 84 HA 0.01 0.21 0.52 -0.75 4.32 4.30 2f05A22 LYS 84 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 2f05A22 LYS 84 HB3 0.02 0.05 0.08 -0.04 1.79 1.89 2f05A22 LYS 84 HG2 0.03 -0.00 0.03 -0.04 1.46 1.48 2f05A22 LYS 84 HG3 0.04 -0.33 0.13 -0.04 1.46 1.26 2f05A22 LYS 84 HD2 -0.00 0.14 0.00 -0.04 1.69 1.79 2f05A22 LYS 84 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 2f05A22 LYS 84 HE2 -0.01 0.09 0.02 -0.04 2.99 3.06 2f05A22 LYS 84 HE3 0.01 -0.17 0.06 -0.04 2.99 2.86 2f05A22 ARG 85 H 0.00 -0.04 -0.54 -0.55 8.46 7.33 2f05A22 ARG 85 HA -0.00 0.17 0.53 -0.75 4.34 4.29 2f05A22 ARG 85 HB2 -0.01 -0.10 -0.04 -0.04 1.90 1.71 2f05A22 ARG 85 HB3 -0.02 0.13 0.02 -0.04 1.80 1.90 2f05A22 ARG 85 HG2 -0.01 0.05 0.03 -0.04 1.67 1.69 2f05A22 ARG 85 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.61 2f05A22 ARG 85 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2f05A22 ARG 85 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09