============================================================================= 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 78.165 -86.969 -95.389 -99.200 -91.000 HIS 37 0.900 50.737-103.051 -91.081 -99.200 -91.000 HIS 40 0.900 56.867-101.576 -84.486 -99.200 -91.000 HIS 41 0.900 53.016 -96.387 -87.818 -99.200 -91.000 TYR 47 0.840 41.388-105.089 -90.819 -99.200 -91.000 TYR 48 0.840 49.836-102.566 -84.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbi01 ALA 1 HA 0.00 -0.09 0.23 -0.75 4.34 3.73 2qbi01 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.37 2qbi01 VAL 2 H 0.00 0.15 0.13 -0.55 8.24 7.98 2qbi01 VAL 2 HA 0.00 0.18 0.93 -0.75 4.13 4.49 2qbi01 VAL 2 HB 0.00 0.08 0.01 -0.04 2.12 2.17 2qbi01 VAL 2 HG13 0.00 -0.05 0.09 -0.04 0.97 0.97 2qbi01 VAL 2 HG23 0.00 0.02 -0.16 -0.04 0.95 0.76 2qbi01 GLN 3 H 0.00 0.08 0.13 -0.55 8.47 8.14 2qbi01 GLN 3 HA 0.00 0.09 0.44 -0.75 4.36 4.14 2qbi01 GLN 3 HB2 0.00 -0.01 0.19 -0.04 2.15 2.29 2qbi01 GLN 3 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2qbi01 GLN 3 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 2qbi01 GLN 3 HG3 0.00 -0.12 -0.32 -0.04 2.39 1.92 2qbi01 GLN 3 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2qbi01 GLN 3 HE22 0.00 -0.08 -0.23 -0.04 7.69 7.35 2qbi01 GLN 4 H 0.00 0.10 0.19 -0.55 8.47 8.22 2qbi01 GLN 4 HA 0.00 0.24 0.86 -0.75 4.36 4.71 2qbi01 GLN 4 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 2qbi01 GLN 4 HB3 0.00 -0.01 0.05 -0.04 2.02 2.01 2qbi01 GLN 4 HG2 0.00 -0.01 0.11 -0.04 2.40 2.46 2qbi01 GLN 4 HG3 0.00 0.08 -0.02 -0.04 2.39 2.42 2qbi01 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2qbi01 GLN 4 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2qbi01 ASN 5 H 0.00 0.12 0.06 -0.55 8.53 8.16 2qbi01 ASN 5 HA 0.00 0.09 0.50 -0.75 4.76 4.60 2qbi01 ASN 5 HB2 0.00 -0.08 -0.18 -0.04 2.88 2.58 2qbi01 ASN 5 HB3 0.00 0.02 -0.14 -0.04 2.79 2.63 2qbi01 ASN 5 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 2qbi01 ASN 5 HD22 0.00 -0.05 0.07 -0.04 7.74 7.72 2qbi01 LYS 6 H 0.00 0.15 0.06 -0.55 8.42 8.08 2qbi01 LYS 6 HA 0.00 0.12 0.43 -0.75 4.32 4.12 2qbi01 LYS 6 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2qbi01 LYS 6 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2qbi01 LYS 6 HG2 0.00 0.04 -0.37 -0.04 1.46 1.08 2qbi01 LYS 6 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 2qbi01 LYS 6 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2qbi01 LYS 6 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2qbi01 LYS 6 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.83 2qbi01 LYS 6 HE3 0.00 0.04 -0.05 -0.04 2.99 2.94 2qbi01 PRO 7 HA 0.00 -0.06 0.42 -0.51 4.44 4.30 2qbi01 PRO 7 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 2qbi01 PRO 7 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2qbi01 PRO 7 HG2 0.00 0.02 0.12 -0.04 2.03 2.14 2qbi01 PRO 7 HG3 0.00 0.05 0.15 -0.04 2.03 2.19 2qbi01 PRO 7 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 2qbi01 PRO 7 HD3 0.00 0.31 0.42 -0.04 3.65 4.34 2qbi01 THR 8 H 0.00 0.08 0.23 -0.55 8.28 8.04 2qbi01 THR 8 HA 0.00 0.11 0.36 -0.75 4.39 4.11 2qbi01 THR 8 HB 0.00 0.12 0.19 -0.04 4.32 4.59 2qbi01 THR 8 HG23 0.00 -0.06 -0.04 -0.04 1.22 1.07 2qbi01 ARG 9 H 0.00 0.15 0.19 -0.55 8.46 8.25 2qbi01 ARG 9 HA 0.00 0.14 0.43 -0.75 4.34 4.16 2qbi01 ARG 9 HB2 -0.00 0.05 0.03 -0.04 1.90 1.94 2qbi01 ARG 9 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 2qbi01 ARG 9 HG2 -0.00 -0.17 0.19 -0.04 1.67 1.64 2qbi01 ARG 9 HG3 -0.00 0.04 0.00 -0.04 1.67 1.67 2qbi01 ARG 9 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 2qbi01 ARG 9 HD3 -0.00 0.05 0.04 -0.04 3.22 3.27 2qbi01 SER 10 H -0.00 0.05 -0.16 -0.55 8.46 7.81 2qbi01 SER 10 HA -0.00 0.08 0.32 -0.75 4.49 4.13 2qbi01 SER 10 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 2qbi01 SER 10 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 2qbi01 LYS 11 H 0.00 0.04 -0.29 -0.55 8.42 7.62 2qbi01 LYS 11 HA 0.00 0.02 0.29 -0.75 4.32 3.88 2qbi01 LYS 11 HB2 0.00 -0.09 0.06 -0.04 1.87 1.80 2qbi01 LYS 11 HB3 0.00 0.19 -0.02 -0.04 1.79 1.92 2qbi01 LYS 11 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 2qbi01 LYS 11 HG3 0.01 0.04 -0.21 -0.04 1.46 1.26 2qbi01 LYS 11 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 2qbi01 LYS 11 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2qbi01 LYS 11 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2qbi01 LYS 11 HE3 0.01 0.01 -0.05 -0.04 2.99 2.93 2qbi01 ARG 12 H 0.00 0.38 -0.26 -0.55 8.46 8.02 2qbi01 ARG 12 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2qbi01 ARG 12 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 2qbi01 ARG 12 HB3 0.00 0.24 0.23 -0.04 1.80 2.22 2qbi01 ARG 12 HG2 0.00 -0.00 -0.22 -0.04 1.67 1.41 2qbi01 ARG 12 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.61 2qbi01 ARG 12 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2qbi01 ARG 12 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 2qbi01 GLY 13 H -0.00 0.44 -0.03 -0.55 8.43 8.29 2qbi01 GLY 13 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2qbi01 GLY 13 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 2qbi01 MET 14 H -0.00 0.50 -0.15 -0.55 8.47 8.27 2qbi01 MET 14 HA -0.02 -0.03 0.38 -0.75 4.52 4.10 2qbi01 MET 14 HB2 0.01 0.15 0.11 -0.04 2.15 2.38 2qbi01 MET 14 HB3 0.01 -0.07 0.07 -0.04 2.03 1.99 2qbi01 MET 14 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.54 2qbi01 MET 14 HG3 0.00 0.19 -0.09 -0.04 2.56 2.63 2qbi01 MET 14 HE3 0.00 -0.03 -0.14 -0.04 2.10 1.89 2qbi01 ARG 15 H 0.01 0.60 -0.18 -0.55 8.46 8.34 2qbi01 ARG 15 HA 0.05 -0.01 0.53 -0.75 4.34 4.15 2qbi01 ARG 15 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2qbi01 ARG 15 HB3 0.02 0.09 0.10 -0.04 1.80 1.97 2qbi01 ARG 15 HG2 0.02 -0.02 0.01 -0.04 1.67 1.65 2qbi01 ARG 15 HG3 0.03 -0.04 0.08 -0.04 1.67 1.69 2qbi01 ARG 15 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 2qbi01 ARG 15 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2qbi01 ARG 16 H 0.01 0.45 -0.09 -0.55 8.46 8.28 2qbi01 ARG 16 HA 0.02 0.04 0.63 -0.75 4.34 4.28 2qbi01 ARG 16 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 2qbi01 ARG 16 HB3 0.00 -0.00 0.13 -0.04 1.80 1.88 2qbi01 ARG 16 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 2qbi01 ARG 16 HG3 0.01 -0.00 -0.08 -0.04 1.67 1.56 2qbi01 ARG 16 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.05 2qbi01 ARG 16 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 2qbi01 SER 17 H -0.01 0.29 -0.68 -0.55 8.46 7.51 2qbi01 SER 17 HA -0.09 0.02 0.37 -0.75 4.49 4.04 2qbi01 SER 17 HB2 -0.30 -0.08 0.03 -0.04 3.95 3.56 2qbi01 SER 17 HB3 -0.11 0.00 0.15 -0.04 3.93 3.94 2qbi01 HIS 18 H -0.04 0.19 -0.03 -0.55 8.41 7.99 2qbi01 HIS 18 HA -0.00 0.08 0.49 -0.75 4.63 4.45 2qbi01 HIS 18 HB2 -0.00 0.05 0.03 -0.04 3.26 3.30 2qbi01 HIS 18 HB3 -0.00 -0.01 0.10 -0.04 3.20 3.26 2qbi01 HIS 18 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 2qbi01 HIS 18 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.73 2qbi01 ASP 19 H 0.06 0.05 -0.65 -0.55 8.40 7.31 2qbi01 ASP 19 HA 0.04 0.06 0.39 -0.75 4.63 4.37 2qbi01 ASP 19 HB2 0.02 0.04 0.16 -0.04 2.71 2.88 2qbi01 ASP 19 HB3 0.02 -0.05 0.19 -0.04 2.70 2.83 2qbi01 ALA 20 H 0.03 0.54 -0.69 -0.55 8.40 7.73 2qbi01 ALA 20 HA 0.00 0.10 0.86 -0.75 4.34 4.54 2qbi01 ALA 20 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2qbi01 LEU 21 H 0.00 0.06 0.15 -0.55 8.37 8.03 2qbi01 LEU 21 HA 0.01 0.15 0.67 -0.75 4.35 4.42 2qbi01 LEU 21 HB2 0.00 -0.05 0.10 -0.04 1.64 1.66 2qbi01 LEU 21 HB3 0.00 0.09 0.08 -0.04 1.64 1.77 2qbi01 LEU 21 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2qbi01 LEU 21 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2qbi01 LEU 21 HD23 0.01 0.02 0.04 -0.04 0.89 0.91 2qbi01 THR 22 H 0.01 0.18 0.22 -0.55 8.28 8.14 2qbi01 THR 22 HA 0.01 0.16 0.94 -0.75 4.39 4.74 2qbi01 THR 22 HB 0.01 0.06 -0.03 -0.04 4.32 4.32 2qbi01 THR 22 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 2qbi01 ALA 23 H 0.01 0.08 0.10 -0.55 8.40 8.03 2qbi01 ALA 23 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2qbi01 ALA 23 HB3 0.01 -0.01 0.21 -0.04 1.41 1.58 2qbi01 VAL 24 H 0.01 -0.14 0.22 -0.55 8.24 7.78 2qbi01 VAL 24 HA 0.01 0.27 0.68 -0.75 4.13 4.33 2qbi01 VAL 24 HB 0.01 0.05 0.03 -0.04 2.12 2.17 2qbi01 VAL 24 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 2qbi01 VAL 24 HG23 0.01 -0.09 -0.08 -0.04 0.95 0.75 2qbi01 THR 25 H 0.01 -0.14 0.18 -0.55 8.28 7.78 2qbi01 THR 25 HA 0.01 -0.03 0.36 -0.75 4.39 3.97 2qbi01 THR 25 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 2qbi01 THR 25 HG23 0.00 -0.03 -0.25 -0.04 1.22 0.90 2qbi01 SER 26 H 0.01 -0.17 -0.32 -0.55 8.46 7.43 2qbi01 SER 26 HA 0.02 -0.10 0.30 -0.75 4.49 3.95 2qbi01 SER 26 HB2 0.02 -0.07 0.04 -0.04 3.95 3.90 2qbi01 SER 26 HB3 0.01 -0.09 -0.36 -0.04 3.93 3.45 2qbi01 LEU 27 H 0.02 -0.00 0.03 -0.55 8.37 7.87 2qbi01 LEU 27 HA 0.02 0.20 0.82 -0.75 4.35 4.64 2qbi01 LEU 27 HB2 0.02 0.07 0.30 -0.04 1.64 1.98 2qbi01 LEU 27 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 2qbi01 LEU 27 HG 0.02 -0.12 0.04 -0.04 1.64 1.55 2qbi01 LEU 27 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2qbi01 LEU 27 HD23 0.03 0.02 -0.09 -0.04 0.89 0.80 2qbi01 SER 28 H 0.04 0.52 0.30 -0.55 8.46 8.77 2qbi01 SER 28 HA 0.07 0.08 0.60 -0.75 4.49 4.49 2qbi01 SER 28 HB2 0.03 0.03 -0.34 -0.04 3.95 3.63 2qbi01 SER 28 HB3 0.03 -0.01 -0.16 -0.04 3.93 3.74 2qbi01 VAL 29 H 0.11 0.19 0.18 -0.55 8.24 8.17 2qbi01 VAL 29 HA 0.12 0.30 0.96 -0.75 4.13 4.76 2qbi01 VAL 29 HB 0.04 -0.04 -0.10 -0.04 2.12 1.98 2qbi01 VAL 29 HG13 0.03 0.00 -0.07 -0.04 0.97 0.88 2qbi01 VAL 29 HG23 -0.01 0.06 -0.16 -0.04 0.95 0.79 2qbi01 ASP 30 H -0.11 0.20 0.27 -0.55 8.40 8.21 2qbi01 ASP 30 HA -0.09 0.12 0.69 -0.75 4.63 4.59 2qbi01 ASP 30 HB2 -0.36 0.04 0.15 -0.04 2.71 2.50 2qbi01 ASP 30 HB3 -0.19 0.11 0.27 -0.04 2.70 2.86 2qbi01 LYS 31 H -0.03 0.08 0.25 -0.55 8.42 8.16 2qbi01 LYS 31 HA -0.02 0.18 0.55 -0.75 4.32 4.28 2qbi01 LYS 31 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 2qbi01 LYS 31 HB3 -0.02 0.05 0.05 -0.04 1.79 1.84 2qbi01 LYS 31 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 2qbi01 LYS 31 HG3 -0.03 -0.06 0.16 -0.04 1.46 1.49 2qbi01 LYS 31 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.47 2qbi01 LYS 31 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.62 2qbi01 LYS 31 HE2 -0.03 0.03 0.00 -0.04 2.99 2.96 2qbi01 LYS 31 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 2qbi01 THR 32 H 0.00 -0.05 0.11 -0.55 8.28 7.79 2qbi01 THR 32 HA 0.01 0.12 0.47 -0.75 4.39 4.24 2qbi01 THR 32 HB 0.18 -0.04 0.08 -0.04 4.32 4.49 2qbi01 THR 32 HG23 0.18 0.05 -0.13 -0.04 1.22 1.28 2qbi01 SER 33 H -0.13 0.01 -0.15 -0.55 8.46 7.64 2qbi01 SER 33 HA -0.13 0.26 0.77 -0.75 4.49 4.63 2qbi01 SER 33 HB2 -0.33 0.02 -0.02 -0.04 3.95 3.58 2qbi01 SER 33 HB3 -0.49 0.10 -0.16 -0.04 3.93 3.35 2qbi01 GLY 34 H -0.11 0.19 0.03 -0.55 8.43 8.00 2qbi01 GLY 34 HA2 -0.06 0.20 0.44 -0.51 4.01 4.09 2qbi01 GLY 34 HA3 -0.06 0.04 0.38 -0.51 4.01 3.86 2qbi01 GLU 35 H -0.15 0.63 -0.40 -0.55 8.60 8.14 2qbi01 GLU 35 HA -0.07 0.15 0.74 -0.75 4.29 4.35 2qbi01 GLU 35 HB2 -0.22 -0.01 0.12 -0.04 2.09 1.94 2qbi01 GLU 35 HB3 -0.11 -0.02 -0.05 -0.04 1.99 1.78 2qbi01 GLU 35 HG2 -0.33 -0.02 -0.18 -0.04 2.34 1.77 2qbi01 GLU 35 HG3 -0.23 -0.11 -0.04 -0.04 2.34 1.92 2qbi01 LYS 36 H 0.00 0.22 0.20 -0.55 8.42 8.28 2qbi01 LYS 36 HA 0.09 0.15 0.60 -0.75 4.32 4.41 2qbi01 LYS 36 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 2qbi01 LYS 36 HB3 0.04 -0.01 0.24 -0.04 1.79 2.02 2qbi01 LYS 36 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.43 2qbi01 LYS 36 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 2qbi01 LYS 36 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2qbi01 LYS 36 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2qbi01 LYS 36 HE2 0.01 -0.01 0.06 -0.04 2.99 3.02 2qbi01 LYS 36 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2qbi01 HIS 37 H 0.45 0.60 0.45 -0.55 8.41 9.36 2qbi01 HIS 37 HA 0.02 0.15 0.96 -0.75 4.63 5.01 2qbi01 HIS 37 HB2 0.04 0.21 0.13 -0.04 3.26 3.61 2qbi01 HIS 37 HB3 0.05 -0.24 -0.17 -0.04 3.20 2.79 2qbi01 HIS 37 HD2 0.16 0.15 -0.40 -0.04 6.97 6.84 2qbi01 HIS 37 HE1 0.08 0.00 -0.47 -0.04 7.75 7.32 2qbi01 LEU 38 H -0.01 0.23 0.18 -0.55 8.37 8.22 2qbi01 LEU 38 HA -0.02 -0.01 0.60 -0.75 4.35 4.17 2qbi01 LEU 38 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.67 2qbi01 LEU 38 HB3 0.05 0.07 0.03 -0.04 1.64 1.76 2qbi01 LEU 38 HG 0.06 -0.04 0.05 -0.04 1.64 1.68 2qbi01 LEU 38 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 2qbi01 LEU 38 HD23 0.23 -0.02 0.02 -0.04 0.89 1.08 2qbi01 ARG 39 H -0.00 0.12 0.16 -0.55 8.46 8.19 2qbi01 ARG 39 HA -0.09 -0.03 0.32 -0.75 4.34 3.80 2qbi01 ARG 39 HB2 0.08 0.03 0.14 -0.04 1.90 2.11 2qbi01 ARG 39 HB3 0.33 0.01 -0.04 -0.04 1.80 2.06 2qbi01 ARG 39 HG2 0.01 -0.08 -0.16 -0.04 1.67 1.40 2qbi01 ARG 39 HG3 0.06 0.16 0.02 -0.04 1.67 1.86 2qbi01 ARG 39 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.24 2qbi01 ARG 39 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 2qbi01 HIS 40 H 0.08 0.07 0.12 -0.55 8.41 8.14 2qbi01 HIS 40 HA 0.32 -0.06 0.32 -0.75 4.63 4.46 2qbi01 HIS 40 HB2 -0.31 0.37 0.14 -0.04 3.26 3.42 2qbi01 HIS 40 HB3 -0.14 -0.04 0.18 -0.04 3.20 3.15 2qbi01 HIS 40 HD2 0.03 -0.01 0.02 -0.04 6.97 6.95 2qbi01 HIS 40 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2qbi01 HIS 41 H 0.16 0.50 -0.22 -0.55 8.41 8.30 2qbi01 HIS 41 HA -0.65 -0.04 0.51 -0.75 4.63 3.69 2qbi01 HIS 41 HB2 -0.11 -0.03 -0.02 -0.04 3.26 3.07 2qbi01 HIS 41 HB3 -0.14 0.10 0.00 -0.04 3.20 3.11 2qbi01 HIS 41 HD2 -0.08 0.28 -0.29 -0.04 6.97 6.83 2qbi01 HIS 41 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2qbi01 ILE 42 H -0.15 0.05 0.10 -0.55 8.25 7.69 2qbi01 ILE 42 HA 0.08 0.18 0.44 -0.75 4.18 4.12 2qbi01 ILE 42 HB -0.03 -0.01 -0.02 -0.04 1.89 1.79 2qbi01 ILE 42 HG12 -0.05 -0.05 0.09 -0.04 1.49 1.43 2qbi01 ILE 42 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.17 2qbi01 ILE 42 HG23 0.03 0.05 -0.09 -0.04 0.93 0.88 2qbi01 ILE 42 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2qbi01 THR 43 H 0.14 0.22 0.28 -0.55 8.28 8.37 2qbi01 THR 43 HA 0.16 0.25 0.70 -0.75 4.39 4.75 2qbi01 THR 43 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 2qbi01 THR 43 HG23 -0.15 0.14 -0.25 -0.04 1.22 0.92 2qbi01 ALA 44 H 0.05 0.14 0.11 -0.55 8.40 8.15 2qbi01 ALA 44 HA 0.03 0.17 0.41 -0.75 4.34 4.20 2qbi01 ALA 44 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2qbi01 ASP 45 H 0.13 -0.15 -0.31 -0.55 8.40 7.51 2qbi01 ASP 45 HA 0.08 0.35 0.94 -0.75 4.63 5.25 2qbi01 ASP 45 HB2 0.29 0.02 0.03 -0.04 2.71 3.01 2qbi01 ASP 45 HB3 0.10 0.09 0.02 -0.04 2.70 2.86 2qbi01 GLY 46 H 0.14 0.03 -0.13 -0.55 8.43 7.92 2qbi01 GLY 46 HA2 0.03 0.00 0.27 -0.51 4.01 3.80 2qbi01 GLY 46 HA3 -0.03 0.50 0.92 -0.51 4.01 4.90 2qbi01 TYR 47 H 0.31 -0.16 0.11 -0.55 8.29 8.00 2qbi01 TYR 47 HA 0.04 0.25 0.85 -0.75 4.56 4.95 2qbi01 TYR 47 HB2 -0.05 -0.12 0.04 -0.04 3.06 2.90 2qbi01 TYR 47 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 2qbi01 TYR 47 HD2 -0.01 -0.12 -0.18 -0.04 7.15 6.79 2qbi01 TYR 47 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 2qbi01 TYR 48 H 0.21 0.46 0.00 -0.55 8.29 8.40 2qbi01 TYR 48 HA 0.12 0.16 0.35 -0.75 4.56 4.43 2qbi01 TYR 48 HB2 0.09 0.10 -0.23 -0.04 3.06 2.98 2qbi01 TYR 48 HB3 0.05 -0.02 -0.04 -0.04 2.98 2.93 2qbi01 TYR 48 HD2 0.16 0.02 -0.14 -0.04 7.15 7.15 2qbi01 TYR 48 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 2qbi01 ARG 49 H -0.51 0.20 -0.02 -0.55 8.46 7.58 2qbi01 ARG 49 HA -0.26 0.12 0.50 -0.75 4.34 3.95 2qbi01 ARG 49 HB2 -0.31 -0.00 0.14 -0.04 1.90 1.68 2qbi01 ARG 49 HB3 -0.25 0.04 0.18 -0.04 1.80 1.73 2qbi01 ARG 49 HG2 -0.68 0.04 0.01 -0.04 1.67 0.99 2qbi01 ARG 49 HG3 -2.07 -0.04 0.02 -0.04 1.67 -0.47 2qbi01 ARG 49 HD2 -0.30 0.04 0.01 -0.04 3.22 2.92 2qbi01 ARG 49 HD3 -0.25 -0.01 0.03 -0.04 3.22 2.95 2qbi01 GLY 50 H 0.00 0.62 -0.41 -0.55 8.43 8.10 2qbi01 GLY 50 HA2 0.05 -0.18 0.38 -0.51 4.01 3.75 2qbi01 GLY 50 HA3 0.00 0.17 0.73 -0.51 4.01 4.40 2qbi01 ARG 51 H 0.01 0.13 0.13 -0.55 8.46 8.18 2qbi01 ARG 51 HA -0.01 0.07 0.28 -0.75 4.34 3.93 2qbi01 ARG 51 HB2 -0.02 -0.11 0.08 -0.04 1.90 1.80 2qbi01 ARG 51 HB3 -0.02 0.06 0.06 -0.04 1.80 1.86 2qbi01 ARG 51 HG2 -0.00 -0.11 -1.03 -0.04 1.67 0.48 2qbi01 ARG 51 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 2qbi01 ARG 51 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2qbi01 ARG 51 HD3 -0.01 -0.07 0.07 -0.04 3.22 3.16 2qbi01 LYS 52 H -0.10 0.06 -0.02 -0.55 8.42 7.81 2qbi01 LYS 52 HA -0.53 0.11 0.45 -0.75 4.32 3.60 2qbi01 LYS 52 HB2 -0.57 0.18 -0.11 -0.04 1.87 1.32 2qbi01 LYS 52 HB3 -0.27 -0.09 -0.01 -0.04 1.79 1.38 2qbi01 LYS 52 HG2 -0.99 0.15 -0.18 -0.04 1.46 0.39 2qbi01 LYS 52 HG3 -1.04 -0.08 -0.08 -0.04 1.46 0.22 2qbi01 LYS 52 HD2 -0.17 -0.09 -0.04 -0.04 1.69 1.35 2qbi01 LYS 52 HD3 -0.21 0.05 -0.14 -0.04 1.68 1.34 2qbi01 LYS 52 HE2 -0.05 -0.07 -0.04 -0.04 2.99 2.79 2qbi01 LYS 52 HE3 -0.06 -0.18 -0.01 -0.04 2.99 2.70 2qbi01 VAL 53 H -0.09 0.09 0.23 -0.55 8.24 7.92 2qbi01 VAL 53 HA -0.05 0.04 0.62 -0.75 4.13 3.98 2qbi01 VAL 53 HB -0.01 0.00 0.03 -0.04 2.12 2.10 2qbi01 VAL 53 HG13 0.01 -0.02 0.02 -0.04 0.97 0.93 2qbi01 VAL 53 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 2qbi01 ILE 54 H -0.03 0.01 0.11 -0.55 8.25 7.80 2qbi01 ILE 54 HA -0.02 -0.08 0.43 -0.75 4.18 3.75 2qbi01 ILE 54 HB -0.02 0.22 0.13 -0.04 1.89 2.19 2qbi01 ILE 54 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.44 2qbi01 ILE 54 HG13 -0.01 -0.17 -0.32 -0.04 1.21 0.67 2qbi01 ILE 54 HG23 -0.01 0.05 -0.08 -0.04 0.93 0.86 2qbi01 ILE 54 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 2qbi01 ALA 55 H -0.02 0.02 0.12 -0.55 8.40 7.97 2qbi01 ALA 55 HA -0.03 0.05 0.37 -0.75 4.34 3.97 2qbi01 ALA 55 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2qbi01 LYS 56 H -0.01 0.07 0.08 -0.55 8.42 8.01 2qbi01 LYS 56 HA 0.02 0.04 0.22 -0.75 4.32 3.84 2qbi01 LYS 56 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 2qbi01 LYS 56 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2qbi01 LYS 56 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 2qbi01 LYS 56 HG3 -0.00 -0.21 -0.73 -0.04 1.46 0.48 2qbi01 LYS 56 HD2 0.00 -0.04 -0.12 -0.04 1.69 1.49 2qbi01 LYS 56 HD3 0.01 0.17 0.02 -0.04 1.68 1.83 2qbi01 LYS 56 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2qbi01 LYS 56 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92