============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 77.573 -86.957 -95.936 -99.200 -91.000 HIS 37 0.900 50.417-102.716 -91.433 -99.200 -91.000 HIS 40 0.900 56.207-101.409 -84.628 -99.200 -91.000 HIS 41 0.900 52.197 -96.365 -88.645 -99.200 -91.000 TYR 47 0.840 40.949-105.151 -90.993 -99.200 -91.000 TYR 48 0.840 49.254-102.155 -84.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qoz01 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.72 2qoz01 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2qoz01 VAL 2 H 0.00 0.15 0.13 -0.55 8.24 7.97 2qoz01 VAL 2 HA 0.00 0.19 0.91 -0.75 4.13 4.48 2qoz01 VAL 2 HB 0.00 0.07 -0.00 -0.04 2.12 2.15 2qoz01 VAL 2 HG13 0.00 -0.05 0.10 -0.04 0.97 0.98 2qoz01 VAL 2 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 2qoz01 GLN 3 H 0.00 0.09 0.12 -0.55 8.47 8.14 2qoz01 GLN 3 HA 0.00 0.09 0.48 -0.75 4.36 4.18 2qoz01 GLN 3 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2qoz01 GLN 3 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2qoz01 GLN 3 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 2qoz01 GLN 3 HG3 0.00 -0.03 -0.38 -0.04 2.39 1.94 2qoz01 GLN 3 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2qoz01 GLN 3 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.52 2qoz01 GLN 4 H 0.00 0.03 0.20 -0.55 8.47 8.15 2qoz01 GLN 4 HA 0.00 0.25 0.91 -0.75 4.36 4.77 2qoz01 GLN 4 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2qoz01 GLN 4 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 2qoz01 GLN 4 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 2qoz01 GLN 4 HG3 0.00 0.07 -0.08 -0.04 2.39 2.34 2qoz01 GLN 4 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2qoz01 GLN 4 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2qoz01 ASN 5 H 0.00 0.06 0.15 -0.55 8.53 8.19 2qoz01 ASN 5 HA 0.00 0.17 0.78 -0.75 4.76 4.96 2qoz01 ASN 5 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.75 2qoz01 ASN 5 HB3 0.00 0.04 -0.14 -0.04 2.79 2.65 2qoz01 ASN 5 HD21 0.00 0.01 0.05 -0.04 7.03 7.04 2qoz01 ASN 5 HD22 0.00 -0.09 0.14 -0.04 7.74 7.75 2qoz01 LYS 6 H 0.00 0.15 0.06 -0.55 8.42 8.07 2qoz01 LYS 6 HA 0.00 0.10 0.37 -0.75 4.32 4.03 2qoz01 LYS 6 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 2qoz01 LYS 6 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 2qoz01 LYS 6 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.20 2qoz01 LYS 6 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.42 2qoz01 LYS 6 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2qoz01 LYS 6 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2qoz01 LYS 6 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2qoz01 LYS 6 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2qoz01 PRO 7 HA 0.00 -0.05 0.43 -0.51 4.44 4.31 2qoz01 PRO 7 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 2qoz01 PRO 7 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2qoz01 PRO 7 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2qoz01 PRO 7 HG3 0.00 0.05 0.16 -0.04 2.03 2.20 2qoz01 PRO 7 HD2 0.00 0.05 0.19 -0.04 3.68 3.87 2qoz01 PRO 7 HD3 0.00 0.22 0.31 -0.04 3.65 4.13 2qoz01 THR 8 H -0.00 0.09 0.22 -0.55 8.28 8.04 2qoz01 THR 8 HA -0.00 0.11 0.39 -0.75 4.39 4.13 2qoz01 THR 8 HB -0.00 0.13 0.19 -0.04 4.32 4.59 2qoz01 THR 8 HG23 -0.00 -0.11 0.04 -0.04 1.22 1.11 2qoz01 ARG 9 H -0.00 0.17 0.19 -0.55 8.46 8.27 2qoz01 ARG 9 HA -0.00 0.14 0.40 -0.75 4.34 4.12 2qoz01 ARG 9 HB2 -0.00 0.05 0.09 -0.04 1.90 1.99 2qoz01 ARG 9 HB3 -0.00 0.05 0.16 -0.04 1.80 1.97 2qoz01 ARG 9 HG2 -0.00 -0.19 0.10 -0.04 1.67 1.54 2qoz01 ARG 9 HG3 -0.00 0.04 -0.17 -0.04 1.67 1.50 2qoz01 ARG 9 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 2qoz01 ARG 9 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 2qoz01 SER 10 H -0.00 0.04 -0.29 -0.55 8.46 7.65 2qoz01 SER 10 HA -0.01 0.08 0.35 -0.75 4.49 4.17 2qoz01 SER 10 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2qoz01 SER 10 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 2qoz01 LYS 11 H -0.00 0.09 -0.17 -0.55 8.42 7.78 2qoz01 LYS 11 HA -0.00 0.03 0.32 -0.75 4.32 3.91 2qoz01 LYS 11 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.85 2qoz01 LYS 11 HB3 -0.00 0.16 0.00 -0.04 1.79 1.91 2qoz01 LYS 11 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.37 2qoz01 LYS 11 HG3 0.00 0.04 -0.25 -0.04 1.46 1.22 2qoz01 LYS 11 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2qoz01 LYS 11 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2qoz01 LYS 11 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2qoz01 LYS 11 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2qoz01 ARG 12 H -0.00 0.34 -0.43 -0.55 8.46 7.81 2qoz01 ARG 12 HA -0.00 0.01 0.33 -0.75 4.34 3.92 2qoz01 ARG 12 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 2qoz01 ARG 12 HB3 -0.01 0.34 0.25 -0.04 1.80 2.35 2qoz01 ARG 12 HG2 -0.01 -0.01 -0.24 -0.04 1.67 1.38 2qoz01 ARG 12 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.58 2qoz01 ARG 12 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2qoz01 ARG 12 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2qoz01 GLY 13 H -0.01 0.49 0.03 -0.55 8.43 8.39 2qoz01 GLY 13 HA2 -0.02 0.00 0.38 -0.51 4.01 3.86 2qoz01 GLY 13 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 2qoz01 MET 14 H -0.02 0.48 -0.24 -0.55 8.47 8.14 2qoz01 MET 14 HA -0.06 -0.01 0.37 -0.75 4.52 4.06 2qoz01 MET 14 HB2 -0.01 0.19 0.09 -0.04 2.15 2.37 2qoz01 MET 14 HB3 -0.02 -0.05 0.09 -0.04 2.03 2.00 2qoz01 MET 14 HG2 -0.02 -0.05 0.01 -0.04 2.63 2.52 2qoz01 MET 14 HG3 -0.01 0.18 -0.11 -0.04 2.56 2.58 2qoz01 MET 14 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2qoz01 ARG 15 H -0.01 0.58 -0.40 -0.55 8.46 8.07 2qoz01 ARG 15 HA 0.02 0.06 0.65 -0.75 4.34 4.32 2qoz01 ARG 15 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 2qoz01 ARG 15 HB3 0.00 0.17 0.15 -0.04 1.80 2.08 2qoz01 ARG 15 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.59 2qoz01 ARG 15 HG3 0.03 -0.03 0.10 -0.04 1.67 1.72 2qoz01 ARG 15 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2qoz01 ARG 15 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 2qoz01 ARG 16 H -0.02 0.39 -0.01 -0.55 8.46 8.26 2qoz01 ARG 16 HA -0.00 0.07 0.66 -0.75 4.34 4.31 2qoz01 ARG 16 HB2 -0.02 0.06 0.11 -0.04 1.90 2.02 2qoz01 ARG 16 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 2qoz01 ARG 16 HG2 -0.00 0.00 0.00 -0.04 1.67 1.63 2qoz01 ARG 16 HG3 -0.00 0.02 -0.05 -0.04 1.67 1.59 2qoz01 ARG 16 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.03 2qoz01 ARG 16 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2qoz01 SER 17 H -0.10 0.24 -0.53 -0.55 8.46 7.52 2qoz01 SER 17 HA -0.12 0.01 0.34 -0.75 4.49 3.97 2qoz01 SER 17 HB2 -0.32 -0.06 0.03 -0.04 3.95 3.55 2qoz01 SER 17 HB3 -0.18 -0.02 0.11 -0.04 3.93 3.81 2qoz01 HIS 18 H -0.15 0.19 -0.28 -0.55 8.41 7.63 2qoz01 HIS 18 HA -0.00 0.15 0.71 -0.75 4.63 4.74 2qoz01 HIS 18 HB2 -0.00 0.05 0.00 -0.04 3.26 3.28 2qoz01 HIS 18 HB3 -0.00 0.00 0.09 -0.04 3.20 3.25 2qoz01 HIS 18 HD2 -0.00 0.07 0.04 -0.04 6.97 7.04 2qoz01 HIS 18 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 2qoz01 ASP 19 H 0.02 0.04 -0.37 -0.55 8.40 7.55 2qoz01 ASP 19 HA 0.04 0.06 0.42 -0.75 4.63 4.40 2qoz01 ASP 19 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 2qoz01 ASP 19 HB3 0.01 -0.05 0.17 -0.04 2.70 2.80 2qoz01 ALA 20 H 0.02 0.03 -1.06 -0.55 8.40 6.85 2qoz01 ALA 20 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 2qoz01 ALA 20 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2qoz01 LEU 21 H 0.01 0.02 0.15 -0.55 8.37 8.00 2qoz01 LEU 21 HA 0.01 0.22 0.76 -0.75 4.35 4.58 2qoz01 LEU 21 HB2 0.00 -0.05 0.11 -0.04 1.64 1.67 2qoz01 LEU 21 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 2qoz01 LEU 21 HG 0.01 0.08 -0.00 -0.04 1.64 1.68 2qoz01 LEU 21 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2qoz01 LEU 21 HD23 0.01 0.01 0.10 -0.04 0.89 0.97 2qoz01 THR 22 H 0.01 0.25 0.21 -0.55 8.28 8.19 2qoz01 THR 22 HA 0.01 0.12 0.91 -0.75 4.39 4.67 2qoz01 THR 22 HB 0.01 0.06 -0.10 -0.04 4.32 4.25 2qoz01 THR 22 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 2qoz01 ALA 23 H 0.01 0.08 0.12 -0.55 8.40 8.06 2qoz01 ALA 23 HA 0.01 0.13 0.41 -0.75 4.34 4.13 2qoz01 ALA 23 HB3 0.01 -0.03 0.19 -0.04 1.41 1.53 2qoz01 VAL 24 H 0.01 0.06 0.16 -0.55 8.24 7.92 2qoz01 VAL 24 HA 0.01 0.32 0.85 -0.75 4.13 4.55 2qoz01 VAL 24 HB 0.01 0.07 0.08 -0.04 2.12 2.23 2qoz01 VAL 24 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2qoz01 VAL 24 HG23 0.01 -0.07 -0.05 -0.04 0.95 0.81 2qoz01 THR 25 H 0.01 -0.02 -0.10 -0.55 8.28 7.62 2qoz01 THR 25 HA 0.01 -0.04 0.30 -0.75 4.39 3.90 2qoz01 THR 25 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2qoz01 THR 25 HG23 0.00 -0.02 -0.25 -0.04 1.22 0.92 2qoz01 SER 26 H 0.01 -0.21 -0.54 -0.55 8.46 7.18 2qoz01 SER 26 HA 0.01 -0.11 0.32 -0.75 4.49 3.96 2qoz01 SER 26 HB2 0.01 0.31 0.17 -0.04 3.95 4.39 2qoz01 SER 26 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 2qoz01 LEU 27 H 0.02 0.03 0.09 -0.55 8.37 7.96 2qoz01 LEU 27 HA 0.02 0.25 0.91 -0.75 4.35 4.77 2qoz01 LEU 27 HB2 0.01 -0.09 0.39 -0.04 1.64 1.90 2qoz01 LEU 27 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 2qoz01 LEU 27 HG 0.02 -0.12 0.02 -0.04 1.64 1.52 2qoz01 LEU 27 HD13 0.04 0.02 -0.11 -0.04 0.93 0.85 2qoz01 LEU 27 HD23 0.03 0.10 -0.06 -0.04 0.89 0.92 2qoz01 SER 28 H 0.03 0.16 0.23 -0.55 8.46 8.34 2qoz01 SER 28 HA 0.07 0.22 0.95 -0.75 4.49 4.98 2qoz01 SER 28 HB2 0.06 0.02 -0.11 -0.04 3.95 3.89 2qoz01 SER 28 HB3 0.15 -0.08 -0.08 -0.04 3.93 3.88 2qoz01 VAL 29 H 0.09 0.22 0.17 -0.55 8.24 8.17 2qoz01 VAL 29 HA 0.13 0.02 1.07 -0.75 4.13 4.59 2qoz01 VAL 29 HB 0.04 -0.05 -0.04 -0.04 2.12 2.03 2qoz01 VAL 29 HG13 0.02 0.01 0.01 -0.04 0.97 0.96 2qoz01 VAL 29 HG23 -0.02 0.09 -0.21 -0.04 0.95 0.76 2qoz01 ASP 30 H -0.21 0.39 0.23 -0.55 8.40 8.27 2qoz01 ASP 30 HA -0.13 0.03 0.40 -0.75 4.63 4.17 2qoz01 ASP 30 HB2 -0.35 -0.02 0.14 -0.04 2.71 2.44 2qoz01 ASP 30 HB3 -0.17 0.28 0.15 -0.04 2.70 2.92 2qoz01 LYS 31 H -0.03 0.00 0.24 -0.55 8.42 8.08 2qoz01 LYS 31 HA -0.02 0.27 0.79 -0.75 4.32 4.60 2qoz01 LYS 31 HB2 -0.01 0.03 0.03 -0.04 1.87 1.88 2qoz01 LYS 31 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 2qoz01 LYS 31 HG2 0.00 -0.27 0.15 -0.04 1.46 1.30 2qoz01 LYS 31 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.39 2qoz01 LYS 31 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2qoz01 LYS 31 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 2qoz01 LYS 31 HE2 -0.01 -0.01 0.11 -0.04 2.99 3.04 2qoz01 LYS 31 HE3 -0.00 0.01 0.20 -0.04 2.99 3.16 2qoz01 THR 32 H 0.01 -0.03 0.16 -0.55 8.28 7.88 2qoz01 THR 32 HA 0.02 0.12 0.44 -0.75 4.39 4.22 2qoz01 THR 32 HB 0.22 -0.04 0.09 -0.04 4.32 4.55 2qoz01 THR 32 HG23 0.20 0.03 -0.05 -0.04 1.22 1.36 2qoz01 SER 33 H -0.11 0.07 -0.24 -0.55 8.46 7.63 2qoz01 SER 33 HA -0.16 0.24 0.77 -0.75 4.49 4.59 2qoz01 SER 33 HB2 -0.42 -0.01 0.01 -0.04 3.95 3.48 2qoz01 SER 33 HB3 -0.76 0.12 -0.13 -0.04 3.93 3.12 2qoz01 GLY 34 H -0.11 0.19 0.04 -0.55 8.43 8.01 2qoz01 GLY 34 HA2 -0.06 0.18 0.26 -0.51 4.01 3.89 2qoz01 GLY 34 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 2qoz01 GLU 35 H -0.17 -0.15 -1.22 -0.55 8.60 6.51 2qoz01 GLU 35 HA -0.07 0.03 0.33 -0.75 4.29 3.83 2qoz01 GLU 35 HB2 -0.22 -0.03 0.01 -0.04 2.09 1.81 2qoz01 GLU 35 HB3 -0.08 -0.03 -0.11 -0.04 1.99 1.72 2qoz01 GLU 35 HG2 -0.16 0.03 -0.05 -0.04 2.34 2.11 2qoz01 GLU 35 HG3 -0.16 -0.09 -0.04 -0.04 2.34 2.02 2qoz01 LYS 36 H -0.01 0.13 0.21 -0.55 8.42 8.20 2qoz01 LYS 36 HA 0.06 0.08 0.79 -0.75 4.32 4.49 2qoz01 LYS 36 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 2qoz01 LYS 36 HB3 0.02 -0.05 0.24 -0.04 1.79 1.96 2qoz01 LYS 36 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.34 2qoz01 LYS 36 HG3 0.07 0.14 -0.06 -0.04 1.46 1.57 2qoz01 LYS 36 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2qoz01 LYS 36 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2qoz01 LYS 36 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 2qoz01 LYS 36 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2qoz01 HIS 37 H 0.34 0.23 0.30 -0.55 8.41 8.74 2qoz01 HIS 37 HA 0.02 0.18 0.93 -0.75 4.63 5.01 2qoz01 HIS 37 HB2 0.04 0.16 0.14 -0.04 3.26 3.57 2qoz01 HIS 37 HB3 0.04 -0.20 -0.12 -0.04 3.20 2.88 2qoz01 HIS 37 HD2 0.05 0.16 -0.23 -0.04 6.97 6.91 2qoz01 HIS 37 HE1 0.07 -0.09 -0.50 -0.04 7.75 7.19 2qoz01 LEU 38 H -0.04 0.27 0.17 -0.55 8.37 8.23 2qoz01 LEU 38 HA -0.06 0.05 0.80 -0.75 4.35 4.39 2qoz01 LEU 38 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 2qoz01 LEU 38 HB3 0.54 0.08 0.01 -0.04 1.64 2.22 2qoz01 LEU 38 HG 0.05 -0.03 0.04 -0.04 1.64 1.65 2qoz01 LEU 38 HD13 0.19 0.01 -0.01 -0.04 0.93 1.08 2qoz01 LEU 38 HD23 -0.00 -0.03 0.06 -0.04 0.89 0.88 2qoz01 ARG 39 H -0.10 0.09 0.21 -0.55 8.46 8.10 2qoz01 ARG 39 HA -0.16 -0.05 0.36 -0.75 4.34 3.73 2qoz01 ARG 39 HB2 -0.02 0.04 0.18 -0.04 1.90 2.06 2qoz01 ARG 39 HB3 0.14 0.04 -0.03 -0.04 1.80 1.91 2qoz01 ARG 39 HG2 0.01 -0.16 0.07 -0.04 1.67 1.55 2qoz01 ARG 39 HG3 0.02 0.15 0.04 -0.04 1.67 1.84 2qoz01 ARG 39 HD2 0.09 0.04 -0.02 -0.04 3.22 3.28 2qoz01 ARG 39 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 2qoz01 HIS 40 H -0.06 0.05 0.15 -0.55 8.41 8.00 2qoz01 HIS 40 HA 0.19 -0.06 0.32 -0.75 4.63 4.33 2qoz01 HIS 40 HB2 -0.28 0.35 -0.03 -0.04 3.26 3.26 2qoz01 HIS 40 HB3 -0.13 -0.02 0.25 -0.04 3.20 3.25 2qoz01 HIS 40 HD2 0.07 -0.01 0.04 -0.04 6.97 7.02 2qoz01 HIS 40 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2qoz01 HIS 41 H -0.25 0.36 -0.03 -0.55 8.41 7.95 2qoz01 HIS 41 HA -0.86 -0.07 0.39 -0.75 4.63 3.34 2qoz01 HIS 41 HB2 -0.16 -0.05 0.06 -0.04 3.26 3.08 2qoz01 HIS 41 HB3 -0.16 0.19 0.12 -0.04 3.20 3.31 2qoz01 HIS 41 HD2 -0.23 0.18 -0.01 -0.04 6.97 6.87 2qoz01 HIS 41 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.57 2qoz01 ILE 42 H -0.18 0.06 0.12 -0.55 8.25 7.70 2qoz01 ILE 42 HA 0.04 0.25 0.44 -0.75 4.18 4.16 2qoz01 ILE 42 HB -0.06 0.03 0.04 -0.04 1.89 1.86 2qoz01 ILE 42 HG12 -0.05 -0.05 0.12 -0.04 1.49 1.47 2qoz01 ILE 42 HG13 -0.01 0.03 0.02 -0.04 1.21 1.21 2qoz01 ILE 42 HG23 0.03 0.04 -0.04 -0.04 0.93 0.92 2qoz01 ILE 42 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 2qoz01 THR 43 H 0.13 0.10 0.24 -0.55 8.28 8.20 2qoz01 THR 43 HA 0.16 0.24 0.68 -0.75 4.39 4.71 2qoz01 THR 43 HB 0.06 0.01 0.11 -0.04 4.32 4.46 2qoz01 THR 43 HG23 0.01 0.11 -0.12 -0.04 1.22 1.18 2qoz01 ALA 44 H 0.05 0.11 0.11 -0.55 8.40 8.13 2qoz01 ALA 44 HA 0.03 0.29 0.78 -0.75 4.34 4.68 2qoz01 ALA 44 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2qoz01 ASP 45 H 0.13 -0.24 -0.16 -0.55 8.40 7.58 2qoz01 ASP 45 HA 0.08 0.22 0.58 -0.75 4.63 4.75 2qoz01 ASP 45 HB2 0.32 0.04 -0.01 -0.04 2.71 3.02 2qoz01 ASP 45 HB3 0.11 0.07 0.06 -0.04 2.70 2.90 2qoz01 GLY 46 H 0.11 -0.13 -0.06 -0.55 8.43 7.81 2qoz01 GLY 46 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 2qoz01 GLY 46 HA3 -0.01 0.61 0.75 -0.51 4.01 4.85 2qoz01 TYR 47 H 0.28 -0.23 0.08 -0.55 8.29 7.87 2qoz01 TYR 47 HA 0.05 0.36 0.76 -0.75 4.56 4.98 2qoz01 TYR 47 HB2 -0.01 -0.14 0.06 -0.04 3.06 2.92 2qoz01 TYR 47 HB3 -0.01 -0.03 0.10 -0.04 2.98 3.00 2qoz01 TYR 47 HD2 -0.00 -0.17 -0.18 -0.04 7.15 6.76 2qoz01 TYR 47 HE2 -0.00 0.02 -0.13 -0.04 6.85 6.70 2qoz01 TYR 48 H 0.22 0.30 0.08 -0.55 8.29 8.35 2qoz01 TYR 48 HA 0.11 0.13 0.35 -0.75 4.56 4.40 2qoz01 TYR 48 HB2 0.09 0.14 -0.30 -0.04 3.06 2.95 2qoz01 TYR 48 HB3 0.04 0.00 -0.01 -0.04 2.98 2.97 2qoz01 TYR 48 HD2 0.12 0.01 -0.14 -0.04 7.15 7.10 2qoz01 TYR 48 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 2qoz01 ARG 49 H -0.40 0.21 0.02 -0.55 8.46 7.73 2qoz01 ARG 49 HA -0.12 0.11 0.51 -0.75 4.34 4.09 2qoz01 ARG 49 HB2 -0.29 0.01 0.11 -0.04 1.90 1.69 2qoz01 ARG 49 HB3 -0.23 0.04 0.18 -0.04 1.80 1.75 2qoz01 ARG 49 HG2 -0.67 0.02 -0.01 -0.04 1.67 0.97 2qoz01 ARG 49 HG3 -1.86 -0.04 0.04 -0.04 1.67 -0.24 2qoz01 ARG 49 HD2 -0.48 0.03 -0.00 -0.04 3.22 2.73 2qoz01 ARG 49 HD3 -0.36 0.00 0.02 -0.04 3.22 2.84 2qoz01 GLY 50 H 0.07 0.26 -1.03 -0.55 8.43 7.19 2qoz01 GLY 50 HA2 0.08 -0.04 0.32 -0.51 4.01 3.86 2qoz01 GLY 50 HA3 0.01 0.19 0.85 -0.51 4.01 4.54 2qoz01 ARG 51 H -0.01 0.11 0.12 -0.55 8.46 8.13 2qoz01 ARG 51 HA -0.06 0.06 0.30 -0.75 4.34 3.89 2qoz01 ARG 51 HB2 -0.04 0.05 0.00 -0.04 1.90 1.87 2qoz01 ARG 51 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 2qoz01 ARG 51 HG2 -0.03 -0.09 -0.76 -0.04 1.67 0.75 2qoz01 ARG 51 HG3 -0.03 0.03 -0.18 -0.04 1.67 1.44 2qoz01 ARG 51 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.17 2qoz01 ARG 51 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 2qoz01 LYS 52 H -0.13 0.05 0.05 -0.55 8.42 7.83 2qoz01 LYS 52 HA -0.57 0.21 0.44 -0.75 4.32 3.65 2qoz01 LYS 52 HB2 -0.51 -0.01 -0.29 -0.04 1.87 1.02 2qoz01 LYS 52 HB3 -0.23 -0.07 0.03 -0.04 1.79 1.48 2qoz01 LYS 52 HG2 -0.31 0.25 -0.02 -0.04 1.46 1.34 2qoz01 LYS 52 HG3 -1.21 -0.08 -0.11 -0.04 1.46 0.02 2qoz01 LYS 52 HD2 -0.09 -0.05 -0.05 -0.04 1.69 1.46 2qoz01 LYS 52 HD3 -0.10 -0.06 -0.02 -0.04 1.68 1.47 2qoz01 LYS 52 HE2 0.19 -0.04 -0.03 -0.04 2.99 3.07 2qoz01 LYS 52 HE3 0.06 -0.07 -0.00 -0.04 2.99 2.93 2qoz01 VAL 53 H -0.07 0.02 0.14 -0.55 8.24 7.78 2qoz01 VAL 53 HA -0.04 -0.07 0.44 -0.75 4.13 3.71 2qoz01 VAL 53 HB 0.01 0.01 0.01 -0.04 2.12 2.11 2qoz01 VAL 53 HG13 0.01 -0.02 0.05 -0.04 0.97 0.96 2qoz01 VAL 53 HG23 0.04 -0.01 0.01 -0.04 0.95 0.96 2qoz01 ILE 54 H -0.02 -0.01 0.17 -0.55 8.25 7.83 2qoz01 ILE 54 HA -0.01 -0.10 0.45 -0.75 4.18 3.76 2qoz01 ILE 54 HB -0.00 0.22 0.29 -0.04 1.89 2.35 2qoz01 ILE 54 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.41 2qoz01 ILE 54 HG13 0.00 -0.20 -0.45 -0.04 1.21 0.51 2qoz01 ILE 54 HG23 -0.00 0.05 -0.06 -0.04 0.93 0.89 2qoz01 ILE 54 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 2qoz01 ALA 55 H -0.01 0.01 0.14 -0.55 8.40 7.99 2qoz01 ALA 55 HA -0.01 0.20 0.56 -0.75 4.34 4.33 2qoz01 ALA 55 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2qoz01 LYS 56 H 0.01 0.10 0.07 -0.55 8.42 8.05 2qoz01 LYS 56 HA 0.03 0.04 0.20 -0.75 4.32 3.84 2qoz01 LYS 56 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 2qoz01 LYS 56 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 2qoz01 LYS 56 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.28 2qoz01 LYS 56 HG3 0.01 -0.19 -0.84 -0.04 1.46 0.40 2qoz01 LYS 56 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 2qoz01 LYS 56 HD3 0.01 0.11 0.05 -0.04 1.68 1.81 2qoz01 LYS 56 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2qoz01 LYS 56 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93