============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 2.344 -4.257 -11.609 -99.200 -91.000 TYR 16 0.840 -11.824 -1.822 4.261 -99.200 -91.000 HIS 35 0.900 4.904 -8.439 2.136 -99.200 -91.000 HIS 59 0.900 -5.459 16.781 4.488 -99.200 -91.000 TYR 79 0.840 7.986 -0.880 3.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cz2A4 ILE 1 HA 0.03 -0.14 0.29 -0.75 4.18 3.61 1cz2A4 ILE 1 HB 0.04 -0.11 0.08 -0.04 1.89 1.85 1cz2A4 ILE 1 HG12 0.11 0.20 0.10 -0.04 1.49 1.85 1cz2A4 ILE 1 HG13 0.14 -0.10 -0.18 -0.04 1.21 1.04 1cz2A4 ILE 1 HG23 0.03 0.02 0.08 -0.04 0.93 1.02 1cz2A4 ILE 1 HD13 0.04 -0.01 0.00 -0.04 0.88 0.87 1cz2A4 ASP 2 H 0.03 0.09 0.09 -0.55 8.40 8.06 1cz2A4 ASP 2 HA 0.03 0.03 0.38 -0.75 4.63 4.31 1cz2A4 ASP 2 HB2 0.10 0.06 -0.19 -0.04 2.71 2.64 1cz2A4 ASP 2 HB3 0.06 -0.04 0.06 -0.04 2.70 2.73 1cz2A4 CYS 3 H 0.02 0.10 0.04 -0.55 8.50 8.12 1cz2A4 CYS 3 HA 0.02 0.12 0.39 -0.75 4.58 4.36 1cz2A4 CYS 3 HB2 0.02 0.14 0.18 -0.04 2.97 3.26 1cz2A4 CYS 3 HB3 0.02 -0.04 0.21 -0.04 2.97 3.12 1cz2A4 GLY 4 H 0.03 0.34 0.46 -0.55 8.43 8.72 1cz2A4 GLY 4 HA2 0.02 0.07 0.50 -0.51 4.01 4.10 1cz2A4 GLY 4 HA3 0.04 0.09 0.21 -0.51 4.01 3.83 1cz2A4 HIS 5 H 0.12 0.29 0.13 -0.55 8.41 8.40 1cz2A4 HIS 5 HA 0.01 0.07 0.62 -0.75 4.63 4.58 1cz2A4 HIS 5 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 1cz2A4 HIS 5 HB3 0.01 0.09 0.15 -0.04 3.20 3.40 1cz2A4 HIS 5 HD2 0.01 0.08 -0.09 -0.04 6.97 6.93 1cz2A4 HIS 5 HE1 0.00 0.00 -0.04 -0.04 7.75 7.68 1cz2A4 VAL 6 H 0.03 0.42 0.12 -0.55 8.24 8.26 1cz2A4 VAL 6 HA -0.17 0.09 0.44 -0.75 4.13 3.74 1cz2A4 VAL 6 HB 0.00 -0.12 0.16 -0.04 2.12 2.12 1cz2A4 VAL 6 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 1cz2A4 VAL 6 HG23 0.02 0.03 0.08 -0.04 0.95 1.05 1cz2A4 ASP 7 H -0.02 -0.02 -0.27 -0.55 8.40 7.55 1cz2A4 ASP 7 HA -0.02 0.03 0.28 -0.75 4.63 4.16 1cz2A4 ASP 7 HB2 0.00 -0.01 0.02 -0.04 2.71 2.67 1cz2A4 ASP 7 HB3 0.00 0.10 0.10 -0.04 2.70 2.86 1cz2A4 SER 8 H -0.02 0.69 -0.11 -0.55 8.46 8.47 1cz2A4 SER 8 HA -0.01 -0.05 0.34 -0.75 4.49 4.01 1cz2A4 SER 8 HB2 0.02 -0.01 0.18 -0.04 3.95 4.11 1cz2A4 SER 8 HB3 -0.04 0.13 0.19 -0.04 3.93 4.18 1cz2A4 LEU 9 H -0.15 0.54 -0.24 -0.55 8.37 7.97 1cz2A4 LEU 9 HA -0.05 -0.01 0.46 -0.75 4.35 4.00 1cz2A4 LEU 9 HB2 -0.13 0.11 0.07 -0.04 1.64 1.64 1cz2A4 LEU 9 HB3 -0.07 -0.09 0.14 -0.04 1.64 1.57 1cz2A4 LEU 9 HG -0.50 0.16 0.01 -0.04 1.64 1.27 1cz2A4 LEU 9 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1cz2A4 LEU 9 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.70 1cz2A4 VAL 10 H -0.05 0.58 -0.13 -0.55 8.24 8.10 1cz2A4 VAL 10 HA -0.02 0.06 0.64 -0.75 4.13 4.05 1cz2A4 VAL 10 HB -0.00 -0.08 0.03 -0.04 2.12 2.03 1cz2A4 VAL 10 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.88 1cz2A4 VAL 10 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1cz2A4 ARG 11 H -0.02 0.47 -0.18 -0.55 8.46 8.17 1cz2A4 ARG 11 HA 0.00 -0.03 0.28 -0.75 4.34 3.84 1cz2A4 ARG 11 HB2 -0.00 0.19 0.16 -0.04 1.90 2.20 1cz2A4 ARG 11 HB3 0.00 -0.06 0.00 -0.04 1.80 1.70 1cz2A4 ARG 11 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1cz2A4 ARG 11 HG3 0.00 -0.05 0.01 -0.04 1.67 1.60 1cz2A4 ARG 11 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.07 1cz2A4 ARG 11 HD3 -0.01 0.17 -0.02 -0.04 3.22 3.32 1cz2A4 PRO 12 HA 0.00 0.02 0.43 -0.51 4.44 4.38 1cz2A4 PRO 12 HB2 -0.01 -0.12 -0.10 -0.04 2.28 2.01 1cz2A4 PRO 12 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1cz2A4 PRO 12 HG2 -0.02 0.19 -0.05 -0.04 2.03 2.11 1cz2A4 PRO 12 HG3 -0.01 0.02 -0.05 -0.04 2.03 1.94 1cz2A4 PRO 12 HD2 -0.01 0.20 -0.24 -0.04 3.68 3.59 1cz2A4 PRO 12 HD3 -0.01 0.08 0.07 -0.04 3.65 3.75 1cz2A4 CYS 13 H -0.00 0.39 -0.38 -0.55 8.50 7.97 1cz2A4 CYS 13 HA 0.00 -0.01 0.69 -0.75 4.58 4.51 1cz2A4 CYS 13 HB2 0.00 0.10 0.09 -0.04 2.97 3.13 1cz2A4 CYS 13 HB3 0.00 -0.04 0.05 -0.04 2.97 2.94 1cz2A4 LEU 14 H 0.01 0.62 -0.00 -0.55 8.37 8.46 1cz2A4 LEU 14 HA 0.03 -0.02 0.14 -0.75 4.35 3.74 1cz2A4 LEU 14 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.54 1cz2A4 LEU 14 HB3 0.02 0.10 0.10 -0.04 1.64 1.81 1cz2A4 LEU 14 HG 0.02 -0.01 -0.22 -0.04 1.64 1.40 1cz2A4 LEU 14 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1cz2A4 LEU 14 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1cz2A4 SER 15 H 0.04 0.24 -0.33 -0.55 8.46 7.86 1cz2A4 SER 15 HA 0.03 0.04 0.29 -0.75 4.49 4.10 1cz2A4 SER 15 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 1cz2A4 SER 15 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 1cz2A4 TYR 16 H 0.15 0.21 -0.13 -0.55 8.29 7.97 1cz2A4 TYR 16 HA -0.00 0.04 0.31 -0.75 4.56 4.16 1cz2A4 TYR 16 HB2 -0.00 -0.05 -0.08 -0.04 3.06 2.89 1cz2A4 TYR 16 HB3 -0.00 0.03 0.04 -0.04 2.98 3.00 1cz2A4 TYR 16 HD2 -0.00 -0.05 -0.65 -0.04 7.15 6.41 1cz2A4 TYR 16 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 1cz2A4 VAL 17 H 0.15 0.44 -0.19 -0.55 8.24 8.09 1cz2A4 VAL 17 HA 0.10 -0.04 0.24 -0.75 4.13 3.68 1cz2A4 VAL 17 HB 0.05 0.10 0.02 -0.04 2.12 2.25 1cz2A4 VAL 17 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1cz2A4 VAL 17 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 1cz2A4 GLN 18 H 0.03 0.70 -0.25 -0.55 8.47 8.40 1cz2A4 GLN 18 HA 0.00 -0.08 0.51 -0.75 4.36 4.05 1cz2A4 GLN 18 HB2 0.00 0.12 0.14 -0.04 2.15 2.37 1cz2A4 GLN 18 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1cz2A4 GLN 18 HG2 0.02 0.04 0.01 -0.04 2.40 2.42 1cz2A4 GLN 18 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.24 1cz2A4 GLN 18 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 1cz2A4 GLN 18 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1cz2A4 GLY 19 H -0.03 0.54 -0.14 -0.55 8.43 8.25 1cz2A4 GLY 19 HA2 -0.15 -0.00 0.42 -0.51 4.01 3.77 1cz2A4 GLY 19 HA3 -0.07 -0.00 0.53 -0.51 4.01 3.96 1cz2A4 GLY 20 H -0.25 0.33 0.24 -0.55 8.43 8.20 1cz2A4 GLY 20 HA2 -0.04 0.04 0.50 -0.51 4.01 4.00 1cz2A4 GLY 20 HA3 -0.01 0.04 0.21 -0.51 4.01 3.74 1cz2A4 PRO 21 HA 0.14 0.14 0.49 -0.51 4.44 4.70 1cz2A4 PRO 21 HB2 0.06 0.00 0.07 -0.04 2.28 2.37 1cz2A4 PRO 21 HB3 0.04 0.02 0.09 -0.04 2.02 2.14 1cz2A4 PRO 21 HG2 0.05 0.00 -0.06 -0.04 2.03 1.98 1cz2A4 PRO 21 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1cz2A4 PRO 21 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1cz2A4 PRO 21 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1cz2A4 GLY 22 H 0.13 0.12 0.14 -0.55 8.43 8.27 1cz2A4 GLY 22 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1cz2A4 GLY 22 HA3 0.04 -0.06 0.45 -0.51 4.01 3.93 1cz2A4 PRO 23 HA 0.03 0.16 0.41 -0.51 4.44 4.53 1cz2A4 PRO 23 HB2 -0.05 0.04 0.11 -0.04 2.28 2.35 1cz2A4 PRO 23 HB3 -0.03 0.01 0.21 -0.04 2.02 2.17 1cz2A4 PRO 23 HG2 -0.16 0.03 -0.07 -0.04 2.03 1.79 1cz2A4 PRO 23 HG3 -0.20 0.03 0.04 -0.04 2.03 1.86 1cz2A4 PRO 23 HD2 -0.48 0.14 0.28 -0.04 3.68 3.58 1cz2A4 PRO 23 HD3 -1.12 0.09 0.18 -0.04 3.65 2.76 1cz2A4 SER 24 H -0.00 0.23 0.19 -0.55 8.46 8.33 1cz2A4 SER 24 HA -0.01 0.09 0.45 -0.75 4.49 4.27 1cz2A4 SER 24 HB2 -0.00 -0.07 0.15 -0.04 3.95 3.99 1cz2A4 SER 24 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 1cz2A4 GLY 25 H -0.01 0.15 0.19 -0.55 8.43 8.21 1cz2A4 GLY 25 HA2 -0.03 0.17 0.41 -0.51 4.01 4.06 1cz2A4 GLY 25 HA3 -0.02 0.06 0.35 -0.51 4.01 3.90 1cz2A4 GLN 26 H -0.01 0.08 -0.15 -0.55 8.47 7.84 1cz2A4 GLN 26 HA -0.01 0.05 0.36 -0.75 4.36 4.00 1cz2A4 GLN 26 HB2 -0.01 0.01 0.09 -0.04 2.15 2.21 1cz2A4 GLN 26 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1cz2A4 GLN 26 HG2 -0.01 0.03 -0.19 -0.04 2.40 2.19 1cz2A4 GLN 26 HG3 -0.00 0.00 0.03 -0.04 2.39 2.38 1cz2A4 GLN 26 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1cz2A4 GLN 26 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1cz2A4 CYS 27 H -0.02 0.21 -0.51 -0.55 8.50 7.64 1cz2A4 CYS 27 HA -0.02 0.03 0.29 -0.75 4.58 4.13 1cz2A4 CYS 27 HB2 -0.03 -0.04 -0.36 -0.04 2.97 2.50 1cz2A4 CYS 27 HB3 -0.05 0.23 -0.08 -0.04 2.97 3.03 1cz2A4 CYS 28 H -0.04 0.42 -0.23 -0.55 8.50 8.10 1cz2A4 CYS 28 HA -0.04 0.02 0.45 -0.75 4.58 4.26 1cz2A4 CYS 28 HB2 -0.03 0.08 0.14 -0.04 2.97 3.11 1cz2A4 CYS 28 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.91 1cz2A4 ASP 29 H -0.02 0.30 -0.13 -0.55 8.40 8.00 1cz2A4 ASP 29 HA -0.01 0.02 0.54 -0.75 4.63 4.43 1cz2A4 ASP 29 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 1cz2A4 ASP 29 HB3 -0.01 0.07 0.12 -0.04 2.70 2.85 1cz2A4 GLY 30 H -0.02 0.53 -0.08 -0.55 8.43 8.32 1cz2A4 GLY 30 HA2 -0.02 -0.07 0.49 -0.51 4.01 3.90 1cz2A4 GLY 30 HA3 -0.02 0.12 0.34 -0.51 4.01 3.93 1cz2A4 VAL 31 H -0.02 0.57 -0.10 -0.55 8.24 8.14 1cz2A4 VAL 31 HA -0.01 -0.05 0.28 -0.75 4.13 3.59 1cz2A4 VAL 31 HB -0.03 0.13 0.21 -0.04 2.12 2.39 1cz2A4 VAL 31 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 1cz2A4 VAL 31 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 1cz2A4 LYS 32 H -0.01 0.46 -0.02 -0.55 8.42 8.30 1cz2A4 LYS 32 HA -0.01 0.04 0.33 -0.75 4.32 3.92 1cz2A4 LYS 32 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 1cz2A4 LYS 32 HB3 -0.02 0.06 0.12 -0.04 1.79 1.90 1cz2A4 LYS 32 HG2 -0.00 0.22 0.16 -0.04 1.46 1.80 1cz2A4 LYS 32 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.27 1cz2A4 LYS 32 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1cz2A4 LYS 32 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1cz2A4 LYS 32 HE2 0.00 0.09 0.10 -0.04 2.99 3.14 1cz2A4 LYS 32 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1cz2A4 ASN 33 H 0.01 0.40 -0.32 -0.55 8.53 8.07 1cz2A4 ASN 33 HA 0.04 -0.03 0.37 -0.75 4.76 4.39 1cz2A4 ASN 33 HB2 0.00 0.10 0.15 -0.04 2.88 3.10 1cz2A4 ASN 33 HB3 0.05 -0.07 -0.02 -0.04 2.79 2.71 1cz2A4 ASN 33 HD21 0.01 0.52 0.03 -0.04 7.03 7.55 1cz2A4 ASN 33 HD22 0.02 -0.12 -0.00 -0.04 7.74 7.59 1cz2A4 LEU 34 H -0.00 0.86 0.02 -0.55 8.37 8.70 1cz2A4 LEU 34 HA -0.01 -0.04 0.30 -0.75 4.35 3.85 1cz2A4 LEU 34 HB2 -0.00 0.12 0.13 -0.04 1.64 1.85 1cz2A4 LEU 34 HB3 -0.02 -0.08 -0.05 -0.04 1.64 1.45 1cz2A4 LEU 34 HG -0.05 0.02 0.02 -0.04 1.64 1.60 1cz2A4 LEU 34 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.58 1cz2A4 LEU 34 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1cz2A4 HIS 35 H 0.08 0.57 -0.11 -0.55 8.41 8.40 1cz2A4 HIS 35 HA -0.05 -0.05 0.28 -0.75 4.63 4.05 1cz2A4 HIS 35 HB2 -0.05 -0.07 0.02 -0.04 3.26 3.13 1cz2A4 HIS 35 HB3 -0.03 0.10 0.02 -0.04 3.20 3.26 1cz2A4 HIS 35 HD2 -0.07 -0.20 -0.22 -0.04 6.97 6.43 1cz2A4 HIS 35 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1cz2A4 ASN 36 H 0.11 0.56 -0.23 -0.55 8.53 8.42 1cz2A4 ASN 36 HA 0.14 -0.04 0.37 -0.75 4.76 4.48 1cz2A4 ASN 36 HB2 0.05 0.04 0.13 -0.04 2.88 3.05 1cz2A4 ASN 36 HB3 0.05 0.04 0.18 -0.04 2.79 3.03 1cz2A4 ASN 36 HD21 0.05 0.05 -0.31 -0.04 7.03 6.77 1cz2A4 ASN 36 HD22 0.03 -0.09 -0.08 -0.04 7.74 7.56 1cz2A4 GLN 37 H 0.05 0.85 -0.06 -0.55 8.47 8.76 1cz2A4 GLN 37 HA 0.05 -0.05 0.40 -0.75 4.36 4.00 1cz2A4 GLN 37 HB2 0.08 -0.12 0.16 -0.04 2.15 2.22 1cz2A4 GLN 37 HB3 0.08 -0.04 0.08 -0.04 2.02 2.09 1cz2A4 GLN 37 HG2 0.04 0.29 0.01 -0.04 2.40 2.69 1cz2A4 GLN 37 HG3 0.06 0.00 0.08 -0.04 2.39 2.49 1cz2A4 GLN 37 HE21 -0.07 0.03 -0.07 -0.04 6.97 6.81 1cz2A4 GLN 37 HE22 -0.39 -0.05 -0.17 -0.04 7.69 7.03 1cz2A4 ALA 38 H 0.03 0.48 -0.52 -0.55 8.40 7.84 1cz2A4 ALA 38 HA 0.04 -0.05 0.55 -0.75 4.34 4.13 1cz2A4 ALA 38 HB3 0.02 0.05 -0.09 -0.04 1.41 1.35 1cz2A4 ARG 39 H 0.03 0.01 0.15 -0.55 8.46 8.10 1cz2A4 ARG 39 HA 0.05 0.27 0.88 -0.75 4.34 4.78 1cz2A4 ARG 39 HB2 0.03 -0.12 0.17 -0.04 1.90 1.94 1cz2A4 ARG 39 HB3 0.04 0.01 0.08 -0.04 1.80 1.88 1cz2A4 ARG 39 HG2 0.04 0.09 0.12 -0.04 1.67 1.88 1cz2A4 ARG 39 HG3 0.05 -0.03 0.08 -0.04 1.67 1.73 1cz2A4 ARG 39 HD2 -0.01 0.10 -0.28 -0.04 3.22 2.98 1cz2A4 ARG 39 HD3 0.10 0.12 0.01 -0.04 3.22 3.41 1cz2A4 SER 40 H 0.02 -0.00 0.19 -0.55 8.46 8.12 1cz2A4 SER 40 HA 0.01 0.19 0.37 -0.75 4.49 4.31 1cz2A4 SER 40 HB2 0.01 0.09 0.15 -0.04 3.95 4.16 1cz2A4 SER 40 HB3 0.01 -0.19 0.07 -0.04 3.93 3.77 1cz2A4 GLN 41 H -0.00 0.17 0.11 -0.55 8.47 8.20 1cz2A4 GLN 41 HA -0.03 0.22 0.56 -0.75 4.36 4.35 1cz2A4 GLN 41 HB2 -0.01 -0.01 0.21 -0.04 2.15 2.29 1cz2A4 GLN 41 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 1cz2A4 GLN 41 HG2 -0.04 0.24 -0.15 -0.04 2.40 2.41 1cz2A4 GLN 41 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 1cz2A4 GLN 41 HE21 -0.01 0.05 0.02 -0.04 6.97 6.99 1cz2A4 GLN 41 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1cz2A4 SER 42 H -0.01 0.46 -0.10 -0.55 8.46 8.26 1cz2A4 SER 42 HA -0.01 0.08 0.45 -0.75 4.49 4.25 1cz2A4 SER 42 HB2 -0.00 0.23 0.04 -0.04 3.95 4.17 1cz2A4 SER 42 HB3 0.00 -0.11 -0.23 -0.04 3.93 3.55 1cz2A4 ASP 43 H 0.01 0.12 -0.02 -0.55 8.40 7.96 1cz2A4 ASP 43 HA 0.02 0.06 0.54 -0.75 4.63 4.50 1cz2A4 ASP 43 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 1cz2A4 ASP 43 HB3 0.03 0.32 0.08 -0.04 2.70 3.10 1cz2A4 ARG 44 H 0.01 0.37 -0.13 -0.55 8.46 8.16 1cz2A4 ARG 44 HA 0.07 0.12 0.39 -0.75 4.34 4.16 1cz2A4 ARG 44 HB2 -0.05 -0.15 0.11 -0.04 1.90 1.76 1cz2A4 ARG 44 HB3 -0.11 0.14 0.01 -0.04 1.80 1.79 1cz2A4 ARG 44 HG2 0.20 0.08 0.02 -0.04 1.67 1.93 1cz2A4 ARG 44 HG3 0.05 -0.16 -0.37 -0.04 1.67 1.16 1cz2A4 ARG 44 HD2 0.11 0.03 0.08 -0.04 3.22 3.40 1cz2A4 ARG 44 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1cz2A4 GLN 45 H -0.01 -0.07 -0.37 -0.55 8.47 7.47 1cz2A4 GLN 45 HA -0.02 0.03 0.30 -0.75 4.36 3.91 1cz2A4 GLN 45 HB2 -0.01 0.10 0.13 -0.04 2.15 2.33 1cz2A4 GLN 45 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.90 1cz2A4 GLN 45 HG2 -0.03 -0.06 -0.12 -0.04 2.40 2.16 1cz2A4 GLN 45 HG3 -0.02 0.04 -0.03 -0.04 2.39 2.34 1cz2A4 GLN 45 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.88 1cz2A4 GLN 45 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 1cz2A4 SER 46 H 0.01 0.50 -0.11 -0.55 8.46 8.31 1cz2A4 SER 46 HA 0.01 -0.05 0.31 -0.75 4.49 4.01 1cz2A4 SER 46 HB2 0.02 0.27 0.04 -0.04 3.95 4.25 1cz2A4 SER 46 HB3 0.02 -0.15 -0.33 -0.04 3.93 3.43 1cz2A4 ALA 47 H 0.03 0.68 -0.07 -0.55 8.40 8.50 1cz2A4 ALA 47 HA 0.03 -0.05 0.31 -0.75 4.34 3.87 1cz2A4 ALA 47 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 1cz2A4 CYS 48 H 0.05 0.86 0.03 -0.55 8.50 8.89 1cz2A4 CYS 48 HA 0.07 -0.07 0.47 -0.75 4.58 4.29 1cz2A4 CYS 48 HB2 0.05 -0.13 0.21 -0.04 2.97 3.07 1cz2A4 CYS 48 HB3 0.11 0.04 0.18 -0.04 2.97 3.26 1cz2A4 ASN 49 H 0.01 0.75 -0.15 -0.55 8.53 8.59 1cz2A4 ASN 49 HA 0.01 -0.02 0.64 -0.75 4.76 4.63 1cz2A4 ASN 49 HB2 0.01 0.09 0.13 -0.04 2.88 3.07 1cz2A4 ASN 49 HB3 0.00 -0.05 0.01 -0.04 2.79 2.72 1cz2A4 ASN 49 HD21 -0.00 0.56 0.10 -0.04 7.03 7.64 1cz2A4 ASN 49 HD22 -0.01 -0.11 -0.02 -0.04 7.74 7.56 1cz2A4 CYS 50 H 0.02 0.63 -0.07 -0.55 8.50 8.52 1cz2A4 CYS 50 HA 0.01 -0.01 0.49 -0.75 4.58 4.32 1cz2A4 CYS 50 HB2 0.01 0.20 0.21 -0.04 2.97 3.34 1cz2A4 CYS 50 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1cz2A4 LEU 51 H 0.02 0.59 -0.06 -0.55 8.37 8.38 1cz2A4 LEU 51 HA 0.02 -0.08 0.35 -0.75 4.35 3.89 1cz2A4 LEU 51 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1cz2A4 LEU 51 HB3 0.04 0.15 0.17 -0.04 1.64 1.97 1cz2A4 LEU 51 HG 0.04 -0.14 -0.09 -0.04 1.64 1.41 1cz2A4 LEU 51 HD13 0.02 -0.03 -0.54 -0.04 0.93 0.35 1cz2A4 LEU 51 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1cz2A4 LYS 52 H 0.02 0.71 -0.06 -0.55 8.42 8.53 1cz2A4 LYS 52 HA 0.01 -0.02 0.28 -0.75 4.32 3.84 1cz2A4 LYS 52 HB2 0.01 0.05 0.18 -0.04 1.87 2.06 1cz2A4 LYS 52 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1cz2A4 LYS 52 HG2 0.01 0.14 0.08 -0.04 1.46 1.65 1cz2A4 LYS 52 HG3 0.00 -0.13 0.03 -0.04 1.46 1.32 1cz2A4 LYS 52 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1cz2A4 LYS 52 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1cz2A4 LYS 52 HE2 -0.00 0.11 -0.05 -0.04 2.99 3.01 1cz2A4 LYS 52 HE3 -0.00 -0.19 0.00 -0.04 2.99 2.76 1cz2A4 GLY 53 H 0.01 0.71 -0.12 -0.55 8.43 8.49 1cz2A4 GLY 53 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 1cz2A4 GLY 53 HA3 0.01 -0.02 0.30 -0.51 4.01 3.78 1cz2A4 ILE 54 H 0.01 0.78 -0.06 -0.55 8.25 8.43 1cz2A4 ILE 54 HA 0.01 0.06 0.55 -0.75 4.18 4.05 1cz2A4 ILE 54 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1cz2A4 ILE 54 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 1cz2A4 ILE 54 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.14 1cz2A4 ILE 54 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1cz2A4 ILE 54 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1cz2A4 ALA 55 H 0.01 0.28 0.15 -0.55 8.40 8.29 1cz2A4 ALA 55 HA 0.02 0.02 0.16 -0.75 4.34 3.79 1cz2A4 ALA 55 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.33 1cz2A4 ARG 56 H 0.01 0.27 -0.05 -0.55 8.46 8.13 1cz2A4 ARG 56 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1cz2A4 ARG 56 HB2 0.00 -0.10 0.10 -0.04 1.90 1.86 1cz2A4 ARG 56 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 1cz2A4 ARG 56 HG2 -0.01 -0.08 0.11 -0.04 1.67 1.65 1cz2A4 ARG 56 HG3 -0.01 0.02 0.10 -0.04 1.67 1.74 1cz2A4 ARG 56 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 1cz2A4 ARG 56 HD3 -0.05 0.05 0.07 -0.04 3.22 3.26 1cz2A4 GLY 57 H 0.01 0.43 -0.27 -0.55 8.43 8.05 1cz2A4 GLY 57 HA2 0.00 -0.11 0.41 -0.51 4.01 3.80 1cz2A4 GLY 57 HA3 0.01 0.12 0.29 -0.51 4.01 3.92 1cz2A4 ILE 58 H 0.02 0.49 -0.26 -0.55 8.25 7.95 1cz2A4 ILE 58 HA 0.04 -0.09 0.46 -0.75 4.18 3.84 1cz2A4 ILE 58 HB 0.03 0.12 0.11 -0.04 1.89 2.11 1cz2A4 ILE 58 HG12 0.02 -0.10 0.02 -0.04 1.49 1.39 1cz2A4 ILE 58 HG13 0.02 0.14 0.09 -0.04 1.21 1.42 1cz2A4 ILE 58 HG23 0.03 -0.09 -0.16 -0.04 0.93 0.67 1cz2A4 ILE 58 HD13 0.02 -0.06 -0.11 -0.04 0.88 0.69 1cz2A4 HIS 59 H 0.10 0.06 0.05 -0.55 8.41 8.07 1cz2A4 HIS 59 HA 0.00 0.18 0.79 -0.75 4.63 4.85 1cz2A4 HIS 59 HB2 0.00 0.22 -0.08 -0.04 3.26 3.36 1cz2A4 HIS 59 HB3 0.00 -0.07 0.18 -0.04 3.20 3.27 1cz2A4 HIS 59 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.83 1cz2A4 HIS 59 HE1 -0.00 -0.05 0.03 -0.04 7.75 7.69 1cz2A4 ASN 60 H 0.07 0.23 -0.25 -0.55 8.53 8.04 1cz2A4 ASN 60 HA 0.00 0.04 0.48 -0.75 4.76 4.52 1cz2A4 ASN 60 HB2 -0.05 0.17 -0.00 -0.04 2.88 2.96 1cz2A4 ASN 60 HB3 -0.00 -0.06 -0.02 -0.04 2.79 2.67 1cz2A4 ASN 60 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1cz2A4 ASN 60 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1cz2A4 LEU 61 H 0.04 0.20 0.14 -0.55 8.37 8.20 1cz2A4 LEU 61 HA 0.00 0.31 0.98 -0.75 4.35 4.89 1cz2A4 LEU 61 HB2 0.03 0.01 -0.45 -0.04 1.64 1.19 1cz2A4 LEU 61 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1cz2A4 LEU 61 HG 0.02 0.09 -0.24 -0.04 1.64 1.47 1cz2A4 LEU 61 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1cz2A4 LEU 61 HD23 0.02 -0.02 -0.41 -0.04 0.89 0.43 1cz2A4 ASN 62 H -0.02 0.73 0.28 -0.55 8.53 8.98 1cz2A4 ASN 62 HA -0.02 0.01 0.56 -0.75 4.76 4.57 1cz2A4 ASN 62 HB2 -0.06 0.12 0.19 -0.04 2.88 3.08 1cz2A4 ASN 62 HB3 -0.08 0.13 0.15 -0.04 2.79 2.95 1cz2A4 ASN 62 HD21 -0.04 0.07 0.04 -0.04 7.03 7.06 1cz2A4 ASN 62 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 1cz2A4 GLU 63 H 0.01 0.54 0.17 -0.55 8.60 8.77 1cz2A4 GLU 63 HA 0.02 0.05 0.25 -0.75 4.29 3.85 1cz2A4 GLU 63 HB2 0.01 0.10 0.10 -0.04 2.09 2.27 1cz2A4 GLU 63 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 1cz2A4 GLU 63 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 1cz2A4 GLU 63 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1cz2A4 ASP 64 H 0.00 0.09 -0.23 -0.55 8.40 7.72 1cz2A4 ASP 64 HA 0.01 0.06 0.29 -0.75 4.63 4.24 1cz2A4 ASP 64 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 1cz2A4 ASP 64 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1cz2A4 ASN 65 H -0.02 0.15 -0.11 -0.55 8.53 8.00 1cz2A4 ASN 65 HA 0.07 0.04 0.36 -0.75 4.76 4.48 1cz2A4 ASN 65 HB2 -0.23 0.01 0.03 -0.04 2.88 2.65 1cz2A4 ASN 65 HB3 -0.16 -0.07 0.08 -0.04 2.79 2.60 1cz2A4 ASN 65 HD21 -0.91 -0.08 0.03 -0.04 7.03 6.04 1cz2A4 ASN 65 HD22 -0.51 0.47 0.10 -0.04 7.74 7.76 1cz2A4 ALA 66 H 0.04 0.55 -0.19 -0.55 8.40 8.25 1cz2A4 ALA 66 HA 0.14 -0.03 0.34 -0.75 4.34 4.04 1cz2A4 ALA 66 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 1cz2A4 ARG 67 H 0.04 0.68 -0.09 -0.55 8.46 8.54 1cz2A4 ARG 67 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 1cz2A4 ARG 67 HB2 0.02 -0.10 0.09 -0.04 1.90 1.87 1cz2A4 ARG 67 HB3 0.02 0.11 0.14 -0.04 1.80 2.03 1cz2A4 ARG 67 HG2 0.02 0.02 -0.11 -0.04 1.67 1.56 1cz2A4 ARG 67 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1cz2A4 ARG 67 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1cz2A4 ARG 67 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1cz2A4 SER 68 H 0.08 0.35 -0.42 -0.55 8.46 7.93 1cz2A4 SER 68 HA 0.03 0.04 0.69 -0.75 4.49 4.49 1cz2A4 SER 68 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 1cz2A4 SER 68 HB3 0.15 0.08 0.09 -0.04 3.93 4.20 1cz2A4 ILE 69 H 0.06 0.54 -0.15 -0.55 8.25 8.15 1cz2A4 ILE 69 HA -0.10 0.01 0.54 -0.75 4.18 3.88 1cz2A4 ILE 69 HB -0.01 0.07 0.11 -0.04 1.89 2.01 1cz2A4 ILE 69 HG12 -0.41 -0.02 -0.01 -0.04 1.49 1.00 1cz2A4 ILE 69 HG13 0.13 0.21 0.02 -0.04 1.21 1.54 1cz2A4 ILE 69 HG23 -0.11 -0.04 -0.12 -0.04 0.93 0.62 1cz2A4 ILE 69 HD13 0.07 -0.05 -0.04 -0.04 0.88 0.82 1cz2A4 PRO 70 HA -0.02 -0.07 0.17 -0.51 4.44 4.00 1cz2A4 PRO 70 HB2 -0.01 0.15 0.12 -0.04 2.28 2.50 1cz2A4 PRO 70 HB3 -0.00 -0.21 -0.22 -0.04 2.02 1.54 1cz2A4 PRO 70 HG2 -0.01 0.11 0.03 -0.04 2.03 2.12 1cz2A4 PRO 70 HG3 -0.01 -0.09 -0.00 -0.04 2.03 1.88 1cz2A4 PRO 70 HD2 0.01 0.31 -0.30 -0.04 3.68 3.66 1cz2A4 PRO 70 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 1cz2A4 PRO 71 HA -0.02 -0.03 0.48 -0.51 4.44 4.36 1cz2A4 PRO 71 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 1cz2A4 PRO 71 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1cz2A4 PRO 71 HG2 -0.01 0.17 0.00 -0.04 2.03 2.16 1cz2A4 PRO 71 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 1cz2A4 PRO 71 HD2 -0.00 0.12 -0.50 -0.04 3.68 3.25 1cz2A4 PRO 71 HD3 -0.00 0.12 0.09 -0.04 3.65 3.82 1cz2A4 LYS 72 H -0.04 0.58 -0.33 -0.55 8.42 8.08 1cz2A4 LYS 72 HA -0.04 -0.03 0.42 -0.75 4.32 3.92 1cz2A4 LYS 72 HB2 -0.10 0.06 0.09 -0.04 1.87 1.88 1cz2A4 LYS 72 HB3 -0.09 -0.10 0.08 -0.04 1.79 1.64 1cz2A4 LYS 72 HG2 -0.07 0.29 0.23 -0.04 1.46 1.87 1cz2A4 LYS 72 HG3 -0.20 -0.06 0.09 -0.04 1.46 1.26 1cz2A4 LYS 72 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 1cz2A4 LYS 72 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.58 1cz2A4 LYS 72 HE2 0.03 -0.11 0.01 -0.04 2.99 2.88 1cz2A4 LYS 72 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 1cz2A4 CYS 73 H -0.04 0.39 -0.38 -0.55 8.50 7.92 1cz2A4 CYS 73 HA -0.04 0.10 0.53 -0.75 4.58 4.43 1cz2A4 CYS 73 HB2 -0.04 -0.03 0.05 -0.04 2.97 2.91 1cz2A4 CYS 73 HB3 -0.04 -0.04 0.17 -0.04 2.97 3.02 1cz2A4 GLY 74 H -0.03 0.47 -0.13 -0.55 8.43 8.19 1cz2A4 GLY 74 HA2 -0.03 0.00 0.30 -0.51 4.01 3.76 1cz2A4 GLY 74 HA3 -0.04 -0.04 0.14 -0.51 4.01 3.56 1cz2A4 VAL 75 H -0.04 0.50 -0.15 -0.55 8.24 8.01 1cz2A4 VAL 75 HA -0.09 0.11 0.49 -0.75 4.13 3.89 1cz2A4 VAL 75 HB -0.17 -0.08 0.06 -0.04 2.12 1.89 1cz2A4 VAL 75 HG13 -0.15 0.06 -0.20 -0.04 0.97 0.64 1cz2A4 VAL 75 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1cz2A4 ASN 76 H 0.05 0.23 -0.03 -0.55 8.53 8.23 1cz2A4 ASN 76 HA 0.00 0.11 0.60 -0.75 4.76 4.72 1cz2A4 ASN 76 HB2 0.02 0.03 0.04 -0.04 2.88 2.93 1cz2A4 ASN 76 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1cz2A4 ASN 76 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.85 1cz2A4 ASN 76 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1cz2A4 LEU 77 H 0.08 0.03 -0.11 -0.55 8.37 7.82 1cz2A4 LEU 77 HA -0.16 0.04 0.26 -0.75 4.35 3.74 1cz2A4 LEU 77 HB2 -0.22 0.29 -0.20 -0.04 1.64 1.46 1cz2A4 LEU 77 HB3 -0.59 -0.18 0.01 -0.04 1.64 0.84 1cz2A4 LEU 77 HG -0.16 -0.09 -0.25 -0.04 1.64 1.11 1cz2A4 LEU 77 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.69 1cz2A4 LEU 77 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 1cz2A4 PRO 78 HA -0.24 0.09 0.62 -0.51 4.44 4.40 1cz2A4 PRO 78 HB2 0.07 0.02 0.08 -0.04 2.28 2.42 1cz2A4 PRO 78 HB3 -0.17 0.00 0.15 -0.04 2.02 1.96 1cz2A4 PRO 78 HG2 -0.18 0.22 0.16 -0.04 2.03 2.20 1cz2A4 PRO 78 HG3 -0.71 0.15 0.10 -0.04 2.03 1.53 1cz2A4 PRO 78 HD2 -1.04 0.01 0.18 -0.04 3.68 2.79 1cz2A4 PRO 78 HD3 -0.50 0.06 0.14 -0.04 3.65 3.31 1cz2A4 TYR 79 H -0.95 -0.07 -0.26 -0.55 8.29 6.45 1cz2A4 TYR 79 HA -0.00 0.18 0.71 -0.75 4.56 4.69 1cz2A4 TYR 79 HB2 -0.01 -0.08 -0.03 -0.04 3.06 2.90 1cz2A4 TYR 79 HB3 -0.01 0.09 -0.03 -0.04 2.98 2.99 1cz2A4 TYR 79 HD2 -0.03 -0.03 -0.20 -0.04 7.15 6.85 1cz2A4 TYR 79 HE2 -0.05 0.02 0.06 -0.04 6.85 6.85 1cz2A4 THR 80 H -0.16 -0.05 -0.01 -0.55 8.28 7.52 1cz2A4 THR 80 HA -0.01 0.29 0.75 -0.75 4.39 4.66 1cz2A4 THR 80 HB 0.04 0.04 -0.04 -0.04 4.32 4.32 1cz2A4 THR 80 HG23 0.07 0.01 -0.24 -0.04 1.22 1.01 1cz2A4 ILE 81 H 0.08 0.08 -0.06 -0.55 8.25 7.80 1cz2A4 ILE 81 HA -0.02 0.02 0.33 -0.75 4.18 3.75 1cz2A4 ILE 81 HB -0.02 0.29 0.34 -0.04 1.89 2.46 1cz2A4 ILE 81 HG12 0.01 0.09 -0.06 -0.04 1.49 1.48 1cz2A4 ILE 81 HG13 0.02 -0.22 -0.13 -0.04 1.21 0.83 1cz2A4 ILE 81 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1cz2A4 ILE 81 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 1cz2A4 SER 82 H 0.09 0.21 0.06 -0.55 8.46 8.27 1cz2A4 SER 82 HA 0.07 -0.06 0.07 -0.75 4.49 3.81 1cz2A4 SER 82 HB2 0.08 0.00 0.07 -0.04 3.95 4.06 1cz2A4 SER 82 HB3 0.05 -0.05 -0.14 -0.04 3.93 3.75 1cz2A4 LEU 83 H 0.03 0.38 -0.27 -0.55 8.37 7.97 1cz2A4 LEU 83 HA 0.01 0.14 0.65 -0.75 4.35 4.39 1cz2A4 LEU 83 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1cz2A4 LEU 83 HB3 0.00 0.08 -0.07 -0.04 1.64 1.61 1cz2A4 LEU 83 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 1cz2A4 LEU 83 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 1cz2A4 LEU 83 HD23 0.01 0.02 -0.12 -0.04 0.89 0.77 1cz2A4 ASN 84 H 0.02 0.15 0.03 -0.55 8.53 8.18 1cz2A4 ASN 84 HA 0.00 0.21 0.55 -0.75 4.76 4.77 1cz2A4 ASN 84 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 1cz2A4 ASN 84 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 1cz2A4 ASN 84 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 1cz2A4 ASN 84 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1cz2A4 ILE 85 H 0.02 0.06 -0.70 -0.55 8.25 7.08 1cz2A4 ILE 85 HA 0.01 0.19 0.75 -0.75 4.18 4.38 1cz2A4 ILE 85 HB 0.05 -0.10 -0.02 -0.04 1.89 1.77 1cz2A4 ILE 85 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.38 1cz2A4 ILE 85 HG13 0.02 0.18 -0.20 -0.04 1.21 1.17 1cz2A4 ILE 85 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1cz2A4 ILE 85 HD13 0.03 -0.08 -0.21 -0.04 0.88 0.58 1cz2A4 ASP 86 H 0.03 0.23 0.07 -0.55 8.40 8.18 1cz2A4 ASP 86 HA -0.00 0.15 0.42 -0.75 4.63 4.44 1cz2A4 ASP 86 HB2 -0.01 0.26 -0.05 -0.04 2.71 2.87 1cz2A4 ASP 86 HB3 -0.02 -0.06 -0.19 -0.04 2.70 2.39 1cz2A4 CYS 87 H -0.02 0.17 0.10 -0.55 8.50 8.20 1cz2A4 CYS 87 HA -0.00 0.10 0.30 -0.75 4.58 4.22 1cz2A4 CYS 87 HB2 -0.02 0.02 0.07 -0.04 2.97 3.00 1cz2A4 CYS 87 HB3 -0.05 -0.06 -0.10 -0.04 2.97 2.73 1cz2A4 SER 88 H -0.08 -0.05 -0.49 -0.55 8.46 7.29 1cz2A4 SER 88 HA -0.16 -0.07 0.22 -0.75 4.49 3.72 1cz2A4 SER 88 HB2 -0.09 -0.02 -0.15 -0.04 3.95 3.65 1cz2A4 SER 88 HB3 -0.40 0.13 -0.12 -0.04 3.93 3.49 1cz2A4 ARG 89 H -0.14 -0.03 0.01 -0.55 8.46 7.75 1cz2A4 ARG 89 HA -0.20 0.16 0.57 -0.75 4.34 4.12 1cz2A4 ARG 89 HB2 -0.08 -0.03 0.02 -0.04 1.90 1.77 1cz2A4 ARG 89 HB3 -0.07 -0.06 -0.07 -0.04 1.80 1.56 1cz2A4 ARG 89 HG2 -0.05 0.02 -0.10 -0.04 1.67 1.49 1cz2A4 ARG 89 HG3 -0.08 0.01 -0.24 -0.04 1.67 1.32 1cz2A4 ARG 89 HD2 -0.05 0.04 -0.14 -0.04 3.22 3.02 1cz2A4 ARG 89 HD3 -0.10 -0.09 -0.38 -0.04 3.22 2.61 1cz2A4 VAL 90 H -0.10 -0.06 -0.03 -0.55 8.24 7.50 1cz2A4 VAL 90 HA -0.05 0.17 0.32 -0.75 4.13 3.82 1cz2A4 VAL 90 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 1cz2A4 VAL 90 HG13 -0.02 0.02 0.03 -0.04 0.97 0.96 1cz2A4 VAL 90 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.85