============================================================================= 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 6.279 177.061-183.430 -99.200 -91.000 HIS 37 0.900 -24.177 174.461-193.425 -99.200 -91.000 HIS 40 0.900 -18.556 167.539-192.267 -99.200 -91.000 HIS 41 0.900 -20.573 172.135-187.232 -99.200 -91.000 TYR 47 0.840 -33.648 175.661-194.159 -99.200 -91.000 TYR 48 0.840 -25.681 168.696-191.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbg01 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.72 2qbg01 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 2qbg01 VAL 2 H 0.00 0.19 0.12 -0.55 8.24 8.00 2qbg01 VAL 2 HA 0.00 0.16 0.83 -0.75 4.13 4.37 2qbg01 VAL 2 HB 0.00 0.04 -0.06 -0.04 2.12 2.06 2qbg01 VAL 2 HG13 0.00 -0.01 0.08 -0.04 0.97 0.99 2qbg01 VAL 2 HG23 0.00 0.03 -0.23 -0.04 0.95 0.70 2qbg01 GLN 3 H 0.00 0.11 0.11 -0.55 8.47 8.15 2qbg01 GLN 3 HA 0.00 0.03 0.46 -0.75 4.36 4.10 2qbg01 GLN 3 HB2 0.00 0.04 0.08 -0.04 2.15 2.24 2qbg01 GLN 3 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2qbg01 GLN 3 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.29 2qbg01 GLN 3 HG3 0.00 -0.02 -0.52 -0.04 2.39 1.81 2qbg01 GLN 3 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2qbg01 GLN 3 HE22 0.00 -0.03 -0.14 -0.04 7.69 7.48 2qbg01 GLN 4 H 0.00 0.07 0.20 -0.55 8.47 8.20 2qbg01 GLN 4 HA 0.00 0.19 0.70 -0.75 4.36 4.49 2qbg01 GLN 4 HB2 0.00 0.03 0.12 -0.04 2.15 2.25 2qbg01 GLN 4 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2qbg01 GLN 4 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2qbg01 GLN 4 HG3 0.00 0.04 0.07 -0.04 2.39 2.46 2qbg01 GLN 4 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2qbg01 GLN 4 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2qbg01 ASN 5 H 0.00 0.07 0.08 -0.55 8.53 8.14 2qbg01 ASN 5 HA 0.00 0.20 0.85 -0.75 4.76 5.06 2qbg01 ASN 5 HB2 0.00 -0.06 0.02 -0.04 2.88 2.80 2qbg01 ASN 5 HB3 0.00 0.05 -0.10 -0.04 2.79 2.70 2qbg01 ASN 5 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2qbg01 ASN 5 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 2qbg01 LYS 6 H 0.00 0.15 0.05 -0.55 8.42 8.06 2qbg01 LYS 6 HA 0.00 0.11 0.36 -0.75 4.32 4.04 2qbg01 LYS 6 HB2 0.00 0.03 0.08 -0.04 1.87 1.93 2qbg01 LYS 6 HB3 0.00 -0.05 0.12 -0.04 1.79 1.82 2qbg01 LYS 6 HG2 0.00 0.02 -0.36 -0.04 1.46 1.08 2qbg01 LYS 6 HG3 0.00 0.04 -0.06 -0.04 1.46 1.41 2qbg01 LYS 6 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2qbg01 LYS 6 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2qbg01 LYS 6 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2qbg01 LYS 6 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 2qbg01 PRO 7 HA 0.00 -0.06 0.45 -0.51 4.44 4.32 2qbg01 PRO 7 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 2qbg01 PRO 7 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2qbg01 PRO 7 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2qbg01 PRO 7 HG3 0.00 0.05 0.14 -0.04 2.03 2.18 2qbg01 PRO 7 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2qbg01 PRO 7 HD3 0.00 0.23 0.29 -0.04 3.65 4.13 2qbg01 THR 8 H 0.00 0.08 0.23 -0.55 8.28 8.04 2qbg01 THR 8 HA 0.00 0.14 0.39 -0.75 4.39 4.17 2qbg01 THR 8 HB 0.00 0.15 0.19 -0.04 4.32 4.62 2qbg01 THR 8 HG23 0.00 -0.14 0.11 -0.04 1.22 1.15 2qbg01 ARG 9 H -0.00 0.19 0.20 -0.55 8.46 8.29 2qbg01 ARG 9 HA -0.00 0.16 0.44 -0.75 4.34 4.19 2qbg01 ARG 9 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 2qbg01 ARG 9 HB3 -0.00 0.06 0.14 -0.04 1.80 1.96 2qbg01 ARG 9 HG2 -0.00 -0.14 0.10 -0.04 1.67 1.58 2qbg01 ARG 9 HG3 -0.00 0.03 -0.15 -0.04 1.67 1.51 2qbg01 ARG 9 HD2 -0.00 0.03 0.00 -0.04 3.22 3.20 2qbg01 ARG 9 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 2qbg01 SER 10 H -0.00 -0.01 -0.37 -0.55 8.46 7.53 2qbg01 SER 10 HA -0.00 0.16 0.50 -0.75 4.49 4.39 2qbg01 SER 10 HB2 -0.00 0.08 0.05 -0.04 3.95 4.03 2qbg01 SER 10 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 2qbg01 LYS 11 H 0.00 0.06 -0.10 -0.55 8.42 7.82 2qbg01 LYS 11 HA 0.00 0.05 0.34 -0.75 4.32 3.96 2qbg01 LYS 11 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 2qbg01 LYS 11 HB3 0.00 0.13 0.03 -0.04 1.79 1.91 2qbg01 LYS 11 HG2 0.01 0.01 -0.01 -0.04 1.46 1.41 2qbg01 LYS 11 HG3 0.01 0.04 -0.23 -0.04 1.46 1.24 2qbg01 LYS 11 HD2 0.01 -0.03 0.08 -0.04 1.69 1.70 2qbg01 LYS 11 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2qbg01 LYS 11 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2qbg01 LYS 11 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2qbg01 ARG 12 H 0.00 0.34 -0.47 -0.55 8.46 7.77 2qbg01 ARG 12 HA 0.00 0.03 0.34 -0.75 4.34 3.96 2qbg01 ARG 12 HB2 0.00 0.07 0.03 -0.04 1.90 1.96 2qbg01 ARG 12 HB3 -0.00 0.14 0.04 -0.04 1.80 1.94 2qbg01 ARG 12 HG2 0.00 0.00 -0.23 -0.04 1.67 1.40 2qbg01 ARG 12 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.61 2qbg01 ARG 12 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2qbg01 ARG 12 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2qbg01 GLY 13 H -0.00 0.34 -0.22 -0.55 8.43 8.00 2qbg01 GLY 13 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2qbg01 GLY 13 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 2qbg01 MET 14 H -0.01 0.40 -0.23 -0.55 8.47 8.09 2qbg01 MET 14 HA -0.04 0.04 0.40 -0.75 4.52 4.17 2qbg01 MET 14 HB2 0.00 0.06 0.01 -0.04 2.15 2.18 2qbg01 MET 14 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 2qbg01 MET 14 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 2qbg01 MET 14 HG3 -0.00 0.02 0.06 -0.04 2.56 2.60 2qbg01 MET 14 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2qbg01 ARG 15 H 0.01 0.46 -0.16 -0.55 8.46 8.22 2qbg01 ARG 15 HA 0.06 0.01 0.43 -0.75 4.34 4.08 2qbg01 ARG 15 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 2qbg01 ARG 15 HB3 0.02 0.17 0.12 -0.04 1.80 2.07 2qbg01 ARG 15 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 2qbg01 ARG 15 HG3 0.04 -0.03 0.09 -0.04 1.67 1.72 2qbg01 ARG 15 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2qbg01 ARG 15 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 2qbg01 ARG 16 H -0.01 0.39 -0.45 -0.55 8.46 7.84 2qbg01 ARG 16 HA 0.02 0.06 0.72 -0.75 4.34 4.38 2qbg01 ARG 16 HB2 -0.01 0.11 0.12 -0.04 1.90 2.08 2qbg01 ARG 16 HB3 -0.00 -0.08 0.18 -0.04 1.80 1.86 2qbg01 ARG 16 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.54 2qbg01 ARG 16 HG3 0.00 0.29 0.00 -0.04 1.67 1.93 2qbg01 ARG 16 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2qbg01 ARG 16 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2qbg01 SER 17 H -0.09 0.47 -0.57 -0.55 8.46 7.72 2qbg01 SER 17 HA -0.12 0.09 0.60 -0.75 4.49 4.30 2qbg01 SER 17 HB2 -0.25 -0.09 0.15 -0.04 3.95 3.71 2qbg01 SER 17 HB3 -0.15 0.00 0.20 -0.04 3.93 3.94 2qbg01 HIS 18 H -0.03 0.15 -0.20 -0.55 8.41 7.78 2qbg01 HIS 18 HA 0.00 0.21 0.85 -0.75 4.63 4.93 2qbg01 HIS 18 HB2 -0.00 0.05 0.02 -0.04 3.26 3.29 2qbg01 HIS 18 HB3 -0.00 0.00 0.11 -0.04 3.20 3.27 2qbg01 HIS 18 HD2 -0.00 0.09 0.03 -0.04 6.97 7.05 2qbg01 HIS 18 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2qbg01 ASP 19 H 0.02 0.06 -0.28 -0.55 8.40 7.66 2qbg01 ASP 19 HA 0.04 0.12 0.49 -0.75 4.63 4.52 2qbg01 ASP 19 HB2 0.01 0.11 0.09 -0.04 2.71 2.87 2qbg01 ASP 19 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2qbg01 ALA 20 H 0.00 0.04 -0.48 -0.55 8.40 7.42 2qbg01 ALA 20 HA 0.00 -0.06 0.33 -0.75 4.34 3.86 2qbg01 ALA 20 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2qbg01 LEU 21 H 0.00 -0.01 0.16 -0.55 8.37 7.98 2qbg01 LEU 21 HA 0.01 0.16 0.57 -0.75 4.35 4.34 2qbg01 LEU 21 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 2qbg01 LEU 21 HB3 0.01 0.07 0.10 -0.04 1.64 1.77 2qbg01 LEU 21 HG 0.01 0.08 0.05 -0.04 1.64 1.73 2qbg01 LEU 21 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2qbg01 LEU 21 HD23 0.01 0.01 0.08 -0.04 0.89 0.95 2qbg01 THR 22 H 0.01 0.18 0.20 -0.55 8.28 8.12 2qbg01 THR 22 HA 0.01 0.15 0.92 -0.75 4.39 4.72 2qbg01 THR 22 HB 0.01 0.06 -0.02 -0.04 4.32 4.33 2qbg01 THR 22 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 2qbg01 ALA 23 H 0.01 0.08 0.09 -0.55 8.40 8.03 2qbg01 ALA 23 HA 0.01 0.14 0.42 -0.75 4.34 4.16 2qbg01 ALA 23 HB3 0.01 -0.01 0.21 -0.04 1.41 1.58 2qbg01 VAL 24 H 0.01 -0.09 0.21 -0.55 8.24 7.82 2qbg01 VAL 24 HA 0.01 0.26 0.61 -0.75 4.13 4.26 2qbg01 VAL 24 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2qbg01 VAL 24 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 2qbg01 VAL 24 HG23 0.01 -0.08 -0.07 -0.04 0.95 0.78 2qbg01 THR 25 H 0.01 -0.07 0.15 -0.55 8.28 7.83 2qbg01 THR 25 HA 0.01 -0.01 0.34 -0.75 4.39 3.98 2qbg01 THR 25 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 2qbg01 THR 25 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.95 2qbg01 SER 26 H 0.02 -0.19 -0.50 -0.55 8.46 7.24 2qbg01 SER 26 HA 0.02 -0.09 0.33 -0.75 4.49 3.99 2qbg01 SER 26 HB2 0.02 0.22 0.13 -0.04 3.95 4.28 2qbg01 SER 26 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 2qbg01 LEU 27 H 0.03 0.03 0.10 -0.55 8.37 7.99 2qbg01 LEU 27 HA 0.04 0.10 0.75 -0.75 4.35 4.49 2qbg01 LEU 27 HB2 0.04 0.32 -0.06 -0.04 1.64 1.91 2qbg01 LEU 27 HB3 0.03 -0.06 0.06 -0.04 1.64 1.62 2qbg01 LEU 27 HG 0.03 -0.13 0.05 -0.04 1.64 1.55 2qbg01 LEU 27 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 2qbg01 LEU 27 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2qbg01 SER 28 H 0.04 -0.04 0.17 -0.55 8.46 8.08 2qbg01 SER 28 HA 0.07 0.13 0.60 -0.75 4.49 4.53 2qbg01 SER 28 HB2 0.11 -0.04 0.18 -0.04 3.95 4.16 2qbg01 SER 28 HB3 0.06 -0.04 0.11 -0.04 3.93 4.02 2qbg01 VAL 29 H 0.12 0.16 0.21 -0.55 8.24 8.18 2qbg01 VAL 29 HA 0.12 0.23 0.95 -0.75 4.13 4.67 2qbg01 VAL 29 HB 0.04 0.00 -0.11 -0.04 2.12 2.01 2qbg01 VAL 29 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2qbg01 VAL 29 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2qbg01 ASP 30 H -0.13 0.32 0.15 -0.55 8.40 8.18 2qbg01 ASP 30 HA -0.13 0.16 0.91 -0.75 4.63 4.81 2qbg01 ASP 30 HB2 -0.44 0.02 0.07 -0.04 2.71 2.33 2qbg01 ASP 30 HB3 -0.22 0.02 0.11 -0.04 2.70 2.57 2qbg01 LYS 31 H -0.06 -0.02 0.27 -0.55 8.42 8.05 2qbg01 LYS 31 HA -0.05 0.23 0.68 -0.75 4.32 4.43 2qbg01 LYS 31 HB2 -0.03 -0.15 0.19 -0.04 1.87 1.84 2qbg01 LYS 31 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 2qbg01 LYS 31 HG2 -0.03 0.08 -0.02 -0.04 1.46 1.45 2qbg01 LYS 31 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 2qbg01 LYS 31 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.55 2qbg01 LYS 31 HD3 -0.02 0.03 0.00 -0.04 1.68 1.64 2qbg01 LYS 31 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2qbg01 LYS 31 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 2qbg01 THR 32 H -0.03 -0.05 0.18 -0.55 8.28 7.83 2qbg01 THR 32 HA -0.02 0.10 0.41 -0.75 4.39 4.12 2qbg01 THR 32 HB 0.05 -0.02 0.03 -0.04 4.32 4.34 2qbg01 THR 32 HG23 0.16 0.03 -0.02 -0.04 1.22 1.36 2qbg01 SER 33 H -0.23 -0.01 -0.26 -0.55 8.46 7.42 2qbg01 SER 33 HA -0.22 0.29 0.83 -0.75 4.49 4.63 2qbg01 SER 33 HB2 -0.37 -0.05 0.07 -0.04 3.95 3.56 2qbg01 SER 33 HB3 -0.78 0.13 -0.05 -0.04 3.93 3.19 2qbg01 GLY 34 H -0.13 0.18 0.09 -0.55 8.43 8.01 2qbg01 GLY 34 HA2 -0.07 0.25 0.49 -0.51 4.01 4.17 2qbg01 GLY 34 HA3 -0.07 0.03 0.34 -0.51 4.01 3.81 2qbg01 GLU 35 H -0.18 -0.08 -0.88 -0.55 8.60 6.92 2qbg01 GLU 35 HA -0.05 0.02 0.33 -0.75 4.29 3.84 2qbg01 GLU 35 HB2 -0.20 -0.01 0.08 -0.04 2.09 1.92 2qbg01 GLU 35 HB3 -0.06 -0.01 -0.04 -0.04 1.99 1.85 2qbg01 GLU 35 HG2 -0.23 -0.04 -0.01 -0.04 2.34 2.03 2qbg01 GLU 35 HG3 -0.10 -0.08 0.01 -0.04 2.34 2.13 2qbg01 LYS 36 H 0.01 0.11 0.19 -0.55 8.42 8.17 2qbg01 LYS 36 HA 0.07 0.21 0.71 -0.75 4.32 4.55 2qbg01 LYS 36 HB2 0.02 0.02 0.21 -0.04 1.87 2.07 2qbg01 LYS 36 HB3 0.03 -0.07 0.28 -0.04 1.79 2.00 2qbg01 LYS 36 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2qbg01 LYS 36 HG3 0.04 0.11 0.03 -0.04 1.46 1.60 2qbg01 LYS 36 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2qbg01 LYS 36 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 2qbg01 LYS 36 HE2 0.01 -0.03 0.08 -0.04 2.99 3.02 2qbg01 LYS 36 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 2qbg01 HIS 37 H 0.29 0.31 -0.13 -0.55 8.41 8.34 2qbg01 HIS 37 HA 0.02 0.12 0.73 -0.75 4.63 4.74 2qbg01 HIS 37 HB2 0.04 0.22 0.03 -0.04 3.26 3.51 2qbg01 HIS 37 HB3 0.05 -0.27 -0.11 -0.04 3.20 2.83 2qbg01 HIS 37 HD2 0.06 0.13 -0.41 -0.04 6.97 6.71 2qbg01 HIS 37 HE1 0.35 -0.14 -0.28 -0.04 7.75 7.64 2qbg01 LEU 38 H -0.05 0.19 0.12 -0.55 8.37 8.09 2qbg01 LEU 38 HA -0.01 0.02 0.56 -0.75 4.35 4.17 2qbg01 LEU 38 HB2 -0.13 0.00 0.13 -0.04 1.64 1.60 2qbg01 LEU 38 HB3 0.05 0.07 -0.06 -0.04 1.64 1.65 2qbg01 LEU 38 HG 0.03 -0.02 0.04 -0.04 1.64 1.65 2qbg01 LEU 38 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2qbg01 LEU 38 HD23 0.18 -0.03 0.08 -0.04 0.89 1.07 2qbg01 ARG 39 H 0.04 0.12 0.19 -0.55 8.46 8.26 2qbg01 ARG 39 HA -0.08 -0.00 0.42 -0.75 4.34 3.92 2qbg01 ARG 39 HB2 0.12 0.04 0.18 -0.04 1.90 2.19 2qbg01 ARG 39 HB3 0.32 0.03 -0.00 -0.04 1.80 2.10 2qbg01 ARG 39 HG2 0.03 -0.17 0.14 -0.04 1.67 1.63 2qbg01 ARG 39 HG3 0.06 0.16 0.11 -0.04 1.67 1.96 2qbg01 ARG 39 HD2 0.08 0.01 0.03 -0.04 3.22 3.30 2qbg01 ARG 39 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.17 2qbg01 HIS 40 H 0.01 0.09 0.13 -0.55 8.41 8.10 2qbg01 HIS 40 HA 0.31 -0.05 0.31 -0.75 4.63 4.44 2qbg01 HIS 40 HB2 -0.35 0.33 0.17 -0.04 3.26 3.37 2qbg01 HIS 40 HB3 -0.13 -0.04 0.17 -0.04 3.20 3.16 2qbg01 HIS 40 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 2qbg01 HIS 40 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2qbg01 HIS 41 H 0.08 0.44 -0.31 -0.55 8.41 8.08 2qbg01 HIS 41 HA -0.67 -0.00 0.56 -0.75 4.63 3.77 2qbg01 HIS 41 HB2 -0.13 0.01 -0.08 -0.04 3.26 3.02 2qbg01 HIS 41 HB3 -0.15 0.07 -0.03 -0.04 3.20 3.05 2qbg01 HIS 41 HD2 -0.13 0.14 -0.48 -0.04 6.97 6.45 2qbg01 HIS 41 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.59 2qbg01 ILE 42 H -0.22 0.06 0.06 -0.55 8.25 7.60 2qbg01 ILE 42 HA 0.06 0.12 0.38 -0.75 4.18 3.99 2qbg01 ILE 42 HB -0.03 -0.02 -0.08 -0.04 1.89 1.71 2qbg01 ILE 42 HG12 -0.07 -0.08 0.07 -0.04 1.49 1.37 2qbg01 ILE 42 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 2qbg01 ILE 42 HG23 0.03 0.09 -0.25 -0.04 0.93 0.76 2qbg01 ILE 42 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 2qbg01 THR 43 H 0.17 0.56 0.11 -0.55 8.28 8.57 2qbg01 THR 43 HA 0.20 0.16 0.53 -0.75 4.39 4.53 2qbg01 THR 43 HB 0.06 -0.07 0.06 -0.04 4.32 4.33 2qbg01 THR 43 HG23 -0.05 0.07 -0.34 -0.04 1.22 0.87 2qbg01 ALA 44 H 0.07 0.10 0.06 -0.55 8.40 8.08 2qbg01 ALA 44 HA 0.03 0.13 0.27 -0.75 4.34 4.01 2qbg01 ALA 44 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 2qbg01 ASP 45 H 0.11 -0.25 -0.62 -0.55 8.40 7.09 2qbg01 ASP 45 HA 0.04 0.31 1.04 -0.75 4.63 5.28 2qbg01 ASP 45 HB2 0.09 0.04 -0.04 -0.04 2.71 2.76 2qbg01 ASP 45 HB3 0.07 0.07 -0.02 -0.04 2.70 2.78 2qbg01 GLY 46 H 0.18 -0.29 0.15 -0.55 8.43 7.92 2qbg01 GLY 46 HA2 0.01 0.16 0.53 -0.51 4.01 4.19 2qbg01 GLY 46 HA3 -0.08 0.24 0.35 -0.51 4.01 4.02 2qbg01 TYR 47 H 0.32 -0.20 0.17 -0.55 8.29 8.02 2qbg01 TYR 47 HA 0.05 0.18 0.65 -0.75 4.56 4.69 2qbg01 TYR 47 HB2 -0.02 -0.11 0.09 -0.04 3.06 2.98 2qbg01 TYR 47 HB3 -0.01 0.01 0.16 -0.04 2.98 3.10 2qbg01 TYR 47 HD2 -0.00 0.01 0.07 -0.04 7.15 7.18 2qbg01 TYR 47 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 2qbg01 TYR 48 H 0.24 0.36 -0.06 -0.55 8.29 8.28 2qbg01 TYR 48 HA 0.18 0.13 0.28 -0.75 4.56 4.39 2qbg01 TYR 48 HB2 0.11 0.16 -0.16 -0.04 3.06 3.12 2qbg01 TYR 48 HB3 0.07 -0.03 -0.09 -0.04 2.98 2.89 2qbg01 TYR 48 HD2 0.19 0.02 -0.18 -0.04 7.15 7.14 2qbg01 TYR 48 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.71 2qbg01 ARG 49 H -0.47 0.20 -0.05 -0.55 8.46 7.59 2qbg01 ARG 49 HA -0.22 0.15 0.63 -0.75 4.34 4.14 2qbg01 ARG 49 HB2 -0.48 -0.01 0.16 -0.04 1.90 1.54 2qbg01 ARG 49 HB3 -0.27 0.04 0.16 -0.04 1.80 1.68 2qbg01 ARG 49 HG2 -0.48 0.05 0.01 -0.04 1.67 1.20 2qbg01 ARG 49 HG3 -2.08 -0.04 -0.04 -0.04 1.67 -0.52 2qbg01 ARG 49 HD2 -0.31 0.03 0.01 -0.04 3.22 2.91 2qbg01 ARG 49 HD3 -0.38 -0.00 0.02 -0.04 3.22 2.82 2qbg01 GLY 50 H -0.01 0.34 -0.08 -0.55 8.43 8.12 2qbg01 GLY 50 HA2 0.03 -0.22 0.42 -0.51 4.01 3.73 2qbg01 GLY 50 HA3 -0.00 0.13 0.63 -0.51 4.01 4.26 2qbg01 ARG 51 H 0.02 0.12 0.17 -0.55 8.46 8.22 2qbg01 ARG 51 HA 0.02 0.06 0.30 -0.75 4.34 3.96 2qbg01 ARG 51 HB2 0.00 -0.28 0.11 -0.04 1.90 1.69 2qbg01 ARG 51 HB3 0.00 0.06 0.08 -0.04 1.80 1.90 2qbg01 ARG 51 HG2 -0.00 -0.06 -0.94 -0.04 1.67 0.63 2qbg01 ARG 51 HG3 0.00 -0.01 -0.14 -0.04 1.67 1.48 2qbg01 ARG 51 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 2qbg01 ARG 51 HD3 -0.01 -0.11 0.15 -0.04 3.22 3.20 2qbg01 LYS 52 H -0.04 0.07 -0.04 -0.55 8.42 7.86 2qbg01 LYS 52 HA -0.29 0.02 0.36 -0.75 4.32 3.66 2qbg01 LYS 52 HB2 -0.57 0.27 0.11 -0.04 1.87 1.64 2qbg01 LYS 52 HB3 -0.27 -0.07 -0.05 -0.04 1.79 1.36 2qbg01 LYS 52 HG2 -0.82 0.10 -0.29 -0.04 1.46 0.41 2qbg01 LYS 52 HG3 -1.91 -0.08 -0.06 -0.04 1.46 -0.63 2qbg01 LYS 52 HD2 -0.25 -0.04 -0.06 -0.04 1.69 1.30 2qbg01 LYS 52 HD3 -0.23 0.01 -0.11 -0.04 1.68 1.31 2qbg01 LYS 52 HE2 -0.24 -0.07 -0.09 -0.04 2.99 2.55 2qbg01 LYS 52 HE3 -0.12 -0.11 -0.05 -0.04 2.99 2.67 2qbg01 VAL 53 H -0.03 0.12 0.18 -0.55 8.24 7.96 2qbg01 VAL 53 HA -0.04 0.07 0.61 -0.75 4.13 4.02 2qbg01 VAL 53 HB 0.02 0.08 0.01 -0.04 2.12 2.19 2qbg01 VAL 53 HG13 0.01 -0.07 0.10 -0.04 0.97 0.97 2qbg01 VAL 53 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 2qbg01 ILE 54 H -0.02 0.03 0.11 -0.55 8.25 7.82 2qbg01 ILE 54 HA -0.02 -0.06 0.42 -0.75 4.18 3.77 2qbg01 ILE 54 HB -0.02 0.22 0.20 -0.04 1.89 2.25 2qbg01 ILE 54 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.46 2qbg01 ILE 54 HG13 -0.00 -0.19 -0.22 -0.04 1.21 0.75 2qbg01 ILE 54 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 2qbg01 ILE 54 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 2qbg01 ALA 55 H -0.02 0.03 0.09 -0.55 8.40 7.95 2qbg01 ALA 55 HA -0.04 0.01 0.30 -0.75 4.34 3.85 2qbg01 ALA 55 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2qbg01 LYS 56 H -0.03 0.07 0.06 -0.55 8.42 7.96 2qbg01 LYS 56 HA -0.01 -0.00 0.16 -0.75 4.32 3.71 2qbg01 LYS 56 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 2qbg01 LYS 56 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.70 2qbg01 LYS 56 HG2 -0.00 -0.04 -0.13 -0.04 1.46 1.24 2qbg01 LYS 56 HG3 -0.01 -0.16 -0.92 -0.04 1.46 0.33 2qbg01 LYS 56 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 2qbg01 LYS 56 HD3 -0.00 0.20 0.11 -0.04 1.68 1.95 2qbg01 LYS 56 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2qbg01 LYS 56 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94