============================================================================= 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 6.250 177.572-184.091 -99.200 -91.000 HIS 37 0.900 -24.000 175.322-194.157 -99.200 -91.000 HIS 40 0.900 -18.848 167.984-193.041 -99.200 -91.000 HIS 41 0.900 -20.958 172.858-187.778 -99.200 -91.000 TYR 47 0.840 -33.980 176.134-194.464 -99.200 -91.000 TYR 48 0.840 -25.756 169.159-192.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbc01 ALA 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 2qbc01 ALA 1 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.35 2qbc01 VAL 2 H 0.00 0.19 0.11 -0.55 8.24 7.99 2qbc01 VAL 2 HA 0.00 0.15 0.88 -0.75 4.13 4.42 2qbc01 VAL 2 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2qbc01 VAL 2 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2qbc01 VAL 2 HG23 0.00 0.02 -0.21 -0.04 0.95 0.71 2qbc01 GLN 3 H 0.00 0.11 0.11 -0.55 8.47 8.14 2qbc01 GLN 3 HA 0.00 0.02 0.38 -0.75 4.36 4.00 2qbc01 GLN 3 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 2qbc01 GLN 3 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2qbc01 GLN 3 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 2qbc01 GLN 3 HG3 0.00 -0.07 -0.48 -0.04 2.39 1.81 2qbc01 GLN 3 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2qbc01 GLN 3 HE22 0.00 -0.03 -0.13 -0.04 7.69 7.49 2qbc01 GLN 4 H 0.00 0.08 0.21 -0.55 8.47 8.21 2qbc01 GLN 4 HA 0.00 0.23 0.79 -0.75 4.36 4.62 2qbc01 GLN 4 HB2 0.00 -0.00 0.12 -0.04 2.15 2.22 2qbc01 GLN 4 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 2qbc01 GLN 4 HG2 0.00 -0.01 0.12 -0.04 2.40 2.47 2qbc01 GLN 4 HG3 0.00 0.06 0.04 -0.04 2.39 2.45 2qbc01 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2qbc01 GLN 4 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2qbc01 ASN 5 H 0.00 0.09 0.00 -0.55 8.53 8.07 2qbc01 ASN 5 HA 0.00 0.14 0.67 -0.75 4.76 4.81 2qbc01 ASN 5 HB2 0.00 -0.07 -0.14 -0.04 2.88 2.63 2qbc01 ASN 5 HB3 0.00 0.01 -0.14 -0.04 2.79 2.62 2qbc01 ASN 5 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 2qbc01 ASN 5 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.58 2qbc01 LYS 6 H 0.00 0.15 0.04 -0.55 8.42 8.05 2qbc01 LYS 6 HA 0.00 0.09 0.37 -0.75 4.32 4.03 2qbc01 LYS 6 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2qbc01 LYS 6 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 2qbc01 LYS 6 HG2 0.00 0.09 -0.27 -0.04 1.46 1.24 2qbc01 LYS 6 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2qbc01 LYS 6 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2qbc01 LYS 6 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2qbc01 LYS 6 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2qbc01 LYS 6 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 2qbc01 PRO 7 HA 0.00 -0.05 0.44 -0.51 4.44 4.32 2qbc01 PRO 7 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2qbc01 PRO 7 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2qbc01 PRO 7 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 2qbc01 PRO 7 HG3 0.00 0.05 0.15 -0.04 2.03 2.20 2qbc01 PRO 7 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2qbc01 PRO 7 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 2qbc01 THR 8 H 0.00 0.06 0.21 -0.55 8.28 8.01 2qbc01 THR 8 HA 0.00 0.17 0.45 -0.75 4.39 4.26 2qbc01 THR 8 HB 0.00 0.15 0.18 -0.04 4.32 4.61 2qbc01 THR 8 HG23 0.00 -0.13 0.08 -0.04 1.22 1.13 2qbc01 ARG 9 H 0.00 0.20 0.20 -0.55 8.46 8.31 2qbc01 ARG 9 HA 0.00 0.14 0.41 -0.75 4.34 4.13 2qbc01 ARG 9 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 2qbc01 ARG 9 HB3 0.00 0.06 0.14 -0.04 1.80 1.97 2qbc01 ARG 9 HG2 0.00 -0.15 0.11 -0.04 1.67 1.59 2qbc01 ARG 9 HG3 0.00 0.04 -0.13 -0.04 1.67 1.53 2qbc01 ARG 9 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2qbc01 ARG 9 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 2qbc01 SER 10 H 0.00 -0.00 -0.37 -0.55 8.46 7.55 2qbc01 SER 10 HA -0.00 0.14 0.44 -0.75 4.49 4.31 2qbc01 SER 10 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2qbc01 SER 10 HB3 0.00 -0.08 0.09 -0.04 3.93 3.89 2qbc01 LYS 11 H 0.00 0.07 -0.11 -0.55 8.42 7.83 2qbc01 LYS 11 HA 0.01 0.05 0.35 -0.75 4.32 3.97 2qbc01 LYS 11 HB2 0.00 -0.06 0.12 -0.04 1.87 1.90 2qbc01 LYS 11 HB3 0.00 0.13 0.06 -0.04 1.79 1.94 2qbc01 LYS 11 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2qbc01 LYS 11 HG3 0.01 0.03 -0.17 -0.04 1.46 1.29 2qbc01 LYS 11 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 2qbc01 LYS 11 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2qbc01 LYS 11 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2qbc01 LYS 11 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2qbc01 ARG 12 H 0.00 0.36 -0.39 -0.55 8.46 7.88 2qbc01 ARG 12 HA 0.01 0.02 0.31 -0.75 4.34 3.92 2qbc01 ARG 12 HB2 0.00 0.03 0.03 -0.04 1.90 1.93 2qbc01 ARG 12 HB3 0.00 0.20 0.10 -0.04 1.80 2.06 2qbc01 ARG 12 HG2 0.00 0.02 -0.25 -0.04 1.67 1.41 2qbc01 ARG 12 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 2qbc01 ARG 12 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2qbc01 ARG 12 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 2qbc01 GLY 13 H 0.00 0.38 -0.20 -0.55 8.43 8.06 2qbc01 GLY 13 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2qbc01 GLY 13 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 2qbc01 MET 14 H 0.00 0.42 -0.09 -0.55 8.47 8.25 2qbc01 MET 14 HA -0.01 -0.00 0.36 -0.75 4.52 4.12 2qbc01 MET 14 HB2 0.01 0.14 0.13 -0.04 2.15 2.39 2qbc01 MET 14 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 2qbc01 MET 14 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.59 2qbc01 MET 14 HG3 0.00 0.14 -0.02 -0.04 2.56 2.64 2qbc01 MET 14 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.93 2qbc01 ARG 15 H 0.02 0.47 -0.34 -0.55 8.46 8.06 2qbc01 ARG 15 HA 0.06 0.02 0.53 -0.75 4.34 4.19 2qbc01 ARG 15 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 2qbc01 ARG 15 HB3 0.02 0.18 0.11 -0.04 1.80 2.07 2qbc01 ARG 15 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2qbc01 ARG 15 HG3 0.03 -0.04 0.07 -0.04 1.67 1.68 2qbc01 ARG 15 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2qbc01 ARG 15 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2qbc01 ARG 16 H 0.02 0.38 -0.11 -0.55 8.46 8.19 2qbc01 ARG 16 HA 0.03 0.02 0.60 -0.75 4.34 4.23 2qbc01 ARG 16 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 2qbc01 ARG 16 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 2qbc01 ARG 16 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 2qbc01 ARG 16 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2qbc01 ARG 16 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 2qbc01 ARG 16 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 2qbc01 SER 17 H 0.00 0.27 -0.66 -0.55 8.46 7.53 2qbc01 SER 17 HA -0.06 0.01 0.32 -0.75 4.49 4.01 2qbc01 SER 17 HB2 -0.21 -0.08 0.02 -0.04 3.95 3.64 2qbc01 SER 17 HB3 -0.08 0.03 0.14 -0.04 3.93 3.98 2qbc01 HIS 18 H 0.01 0.19 -0.08 -0.55 8.41 7.98 2qbc01 HIS 18 HA 0.00 0.05 0.41 -0.75 4.63 4.33 2qbc01 HIS 18 HB2 -0.00 0.06 0.04 -0.04 3.26 3.32 2qbc01 HIS 18 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.21 2qbc01 HIS 18 HD2 -0.00 -0.00 0.02 -0.04 6.97 6.94 2qbc01 HIS 18 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 2qbc01 ASP 19 H 0.06 0.05 -0.66 -0.55 8.40 7.31 2qbc01 ASP 19 HA 0.04 0.03 0.44 -0.75 4.63 4.39 2qbc01 ASP 19 HB2 0.03 0.06 0.23 -0.04 2.71 2.99 2qbc01 ASP 19 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 2qbc01 ALA 20 H 0.03 0.64 0.22 -0.55 8.40 8.74 2qbc01 ALA 20 HA 0.01 0.12 0.85 -0.75 4.34 4.56 2qbc01 ALA 20 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 2qbc01 LEU 21 H 0.00 0.11 0.17 -0.55 8.37 8.10 2qbc01 LEU 21 HA 0.01 0.19 0.90 -0.75 4.35 4.69 2qbc01 LEU 21 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2qbc01 LEU 21 HB3 0.01 0.09 0.02 -0.04 1.64 1.72 2qbc01 LEU 21 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 2qbc01 LEU 21 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.89 2qbc01 LEU 21 HD23 0.01 0.02 0.07 -0.04 0.89 0.94 2qbc01 THR 22 H 0.01 0.18 0.21 -0.55 8.28 8.13 2qbc01 THR 22 HA 0.01 0.15 0.91 -0.75 4.39 4.70 2qbc01 THR 22 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 2qbc01 THR 22 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 2qbc01 ALA 23 H 0.01 0.07 0.10 -0.55 8.40 8.03 2qbc01 ALA 23 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2qbc01 ALA 23 HB3 0.01 -0.00 0.21 -0.04 1.41 1.59 2qbc01 VAL 24 H 0.01 -0.17 0.22 -0.55 8.24 7.75 2qbc01 VAL 24 HA 0.01 0.26 0.63 -0.75 4.13 4.28 2qbc01 VAL 24 HB 0.02 0.03 -0.02 -0.04 2.12 2.12 2qbc01 VAL 24 HG13 0.01 0.04 -0.15 -0.04 0.97 0.84 2qbc01 VAL 24 HG23 0.01 -0.08 -0.08 -0.04 0.95 0.76 2qbc01 THR 25 H 0.01 -0.16 0.18 -0.55 8.28 7.77 2qbc01 THR 25 HA 0.01 -0.03 0.36 -0.75 4.39 3.98 2qbc01 THR 25 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 2qbc01 THR 25 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.94 2qbc01 SER 26 H 0.02 -0.17 -0.38 -0.55 8.46 7.38 2qbc01 SER 26 HA 0.02 -0.12 0.31 -0.75 4.49 3.94 2qbc01 SER 26 HB2 0.02 -0.10 -0.06 -0.04 3.95 3.77 2qbc01 SER 26 HB3 0.02 0.31 -0.05 -0.04 3.93 4.16 2qbc01 LEU 27 H 0.03 -0.01 0.02 -0.55 8.37 7.86 2qbc01 LEU 27 HA 0.03 0.18 0.73 -0.75 4.35 4.54 2qbc01 LEU 27 HB2 0.05 -0.01 0.23 -0.04 1.64 1.87 2qbc01 LEU 27 HB3 0.03 0.01 0.07 -0.04 1.64 1.71 2qbc01 LEU 27 HG 0.03 -0.09 0.03 -0.04 1.64 1.57 2qbc01 LEU 27 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 2qbc01 LEU 27 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 2qbc01 SER 28 H 0.09 0.39 0.22 -0.55 8.46 8.62 2qbc01 SER 28 HA 0.09 0.04 0.51 -0.75 4.49 4.37 2qbc01 SER 28 HB2 0.07 0.08 -0.33 -0.04 3.95 3.72 2qbc01 SER 28 HB3 0.19 -0.00 -0.16 -0.04 3.93 3.92 2qbc01 VAL 29 H 0.09 0.18 0.19 -0.55 8.24 8.14 2qbc01 VAL 29 HA 0.05 0.36 1.13 -0.75 4.13 4.92 2qbc01 VAL 29 HB 0.03 -0.07 -0.05 -0.04 2.12 1.99 2qbc01 VAL 29 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2qbc01 VAL 29 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.80 2qbc01 ASP 30 H -0.14 0.31 0.37 -0.55 8.40 8.39 2qbc01 ASP 30 HA -0.16 0.12 0.63 -0.75 4.63 4.47 2qbc01 ASP 30 HB2 -0.31 0.02 0.15 -0.04 2.71 2.53 2qbc01 ASP 30 HB3 -0.15 0.17 0.24 -0.04 2.70 2.92 2qbc01 LYS 31 H -0.04 0.06 0.26 -0.55 8.42 8.14 2qbc01 LYS 31 HA -0.03 0.23 0.70 -0.75 4.32 4.47 2qbc01 LYS 31 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 2qbc01 LYS 31 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2qbc01 LYS 31 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 2qbc01 LYS 31 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 2qbc01 LYS 31 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 2qbc01 LYS 31 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2qbc01 LYS 31 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2qbc01 LYS 31 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2qbc01 THR 32 H 0.01 -0.01 0.15 -0.55 8.28 7.89 2qbc01 THR 32 HA 0.03 0.14 0.48 -0.75 4.39 4.28 2qbc01 THR 32 HB 0.25 0.02 0.02 -0.04 4.32 4.57 2qbc01 THR 32 HG23 0.21 0.03 -0.04 -0.04 1.22 1.37 2qbc01 SER 33 H -0.08 0.07 -0.34 -0.55 8.46 7.56 2qbc01 SER 33 HA -0.11 0.20 0.54 -0.75 4.49 4.36 2qbc01 SER 33 HB2 -0.29 0.02 -0.04 -0.04 3.95 3.60 2qbc01 SER 33 HB3 -0.44 0.14 -0.23 -0.04 3.93 3.36 2qbc01 GLY 34 H -0.09 0.19 0.02 -0.55 8.43 8.00 2qbc01 GLY 34 HA2 -0.05 0.20 0.44 -0.51 4.01 4.08 2qbc01 GLY 34 HA3 -0.05 0.04 0.38 -0.51 4.01 3.86 2qbc01 GLU 35 H -0.12 0.64 -0.20 -0.55 8.60 8.38 2qbc01 GLU 35 HA -0.06 0.17 0.83 -0.75 4.29 4.48 2qbc01 GLU 35 HB2 -0.16 -0.00 0.09 -0.04 2.09 1.98 2qbc01 GLU 35 HB3 -0.07 -0.02 -0.06 -0.04 1.99 1.80 2qbc01 GLU 35 HG2 -0.21 -0.02 -0.24 -0.04 2.34 1.83 2qbc01 GLU 35 HG3 -0.17 -0.10 -0.05 -0.04 2.34 1.97 2qbc01 LYS 36 H 0.00 0.20 0.16 -0.55 8.42 8.23 2qbc01 LYS 36 HA 0.07 0.18 0.68 -0.75 4.32 4.49 2qbc01 LYS 36 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 2qbc01 LYS 36 HB3 0.03 -0.01 0.27 -0.04 1.79 2.04 2qbc01 LYS 36 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2qbc01 LYS 36 HG3 0.05 0.04 -0.02 -0.04 1.46 1.49 2qbc01 LYS 36 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2qbc01 LYS 36 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2qbc01 LYS 36 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 2qbc01 LYS 36 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2qbc01 HIS 37 H 0.35 0.52 0.32 -0.55 8.41 9.05 2qbc01 HIS 37 HA 0.02 0.15 0.98 -0.75 4.63 5.03 2qbc01 HIS 37 HB2 0.05 0.25 0.05 -0.04 3.26 3.57 2qbc01 HIS 37 HB3 0.05 -0.25 -0.12 -0.04 3.20 2.83 2qbc01 HIS 37 HD2 0.17 0.01 -0.45 -0.04 6.97 6.65 2qbc01 HIS 37 HE1 0.08 -0.03 -0.38 -0.04 7.75 7.37 2qbc01 LEU 38 H -0.02 0.21 0.17 -0.55 8.37 8.18 2qbc01 LEU 38 HA 0.00 -0.04 0.53 -0.75 4.35 4.09 2qbc01 LEU 38 HB2 -0.05 -0.01 0.17 -0.04 1.64 1.71 2qbc01 LEU 38 HB3 0.37 0.10 -0.02 -0.04 1.64 2.05 2qbc01 LEU 38 HG 0.05 -0.05 0.04 -0.04 1.64 1.65 2qbc01 LEU 38 HD13 0.16 0.01 -0.00 -0.04 0.93 1.05 2qbc01 LEU 38 HD23 0.10 -0.00 0.06 -0.04 0.89 1.01 2qbc01 ARG 39 H -0.01 0.09 0.14 -0.55 8.46 8.13 2qbc01 ARG 39 HA -0.12 -0.03 0.30 -0.75 4.34 3.74 2qbc01 ARG 39 HB2 0.05 0.02 0.13 -0.04 1.90 2.05 2qbc01 ARG 39 HB3 0.20 0.00 -0.05 -0.04 1.80 1.91 2qbc01 ARG 39 HG2 0.03 -0.05 -0.17 -0.04 1.67 1.44 2qbc01 ARG 39 HG3 0.05 0.17 0.03 -0.04 1.67 1.88 2qbc01 ARG 39 HD2 0.09 -0.02 -0.00 -0.04 3.22 3.26 2qbc01 ARG 39 HD3 0.02 -0.10 0.00 -0.04 3.22 3.10 2qbc01 HIS 40 H 0.01 0.06 0.11 -0.55 8.41 8.05 2qbc01 HIS 40 HA 0.31 -0.06 0.31 -0.75 4.63 4.43 2qbc01 HIS 40 HB2 -0.26 0.32 -0.08 -0.04 3.26 3.20 2qbc01 HIS 40 HB3 -0.13 -0.03 0.22 -0.04 3.20 3.21 2qbc01 HIS 40 HD2 0.06 -0.02 0.03 -0.04 6.97 7.00 2qbc01 HIS 40 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 2qbc01 HIS 41 H 0.05 0.37 -0.20 -0.55 8.41 8.08 2qbc01 HIS 41 HA -0.66 -0.12 0.39 -0.75 4.63 3.49 2qbc01 HIS 41 HB2 -0.13 -0.04 -0.02 -0.04 3.26 3.03 2qbc01 HIS 41 HB3 -0.14 0.17 0.10 -0.04 3.20 3.29 2qbc01 HIS 41 HD2 -0.15 0.38 -0.24 -0.04 6.97 6.92 2qbc01 HIS 41 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.58 2qbc01 ILE 42 H -0.25 0.04 0.06 -0.55 8.25 7.55 2qbc01 ILE 42 HA 0.08 0.09 0.36 -0.75 4.18 3.95 2qbc01 ILE 42 HB -0.04 0.03 -0.05 -0.04 1.89 1.79 2qbc01 ILE 42 HG12 -0.08 -0.05 0.05 -0.04 1.49 1.37 2qbc01 ILE 42 HG13 -0.03 0.03 -0.02 -0.04 1.21 1.15 2qbc01 ILE 42 HG23 0.04 0.09 -0.08 -0.04 0.93 0.94 2qbc01 ILE 42 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 2qbc01 THR 43 H 0.17 0.40 0.29 -0.55 8.28 8.59 2qbc01 THR 43 HA 0.19 0.21 0.63 -0.75 4.39 4.67 2qbc01 THR 43 HB 0.03 -0.10 0.14 -0.04 4.32 4.35 2qbc01 THR 43 HG23 -0.07 0.14 -0.10 -0.04 1.22 1.15 2qbc01 ALA 44 H 0.04 0.13 0.11 -0.55 8.40 8.14 2qbc01 ALA 44 HA 0.02 0.20 0.46 -0.75 4.34 4.27 2qbc01 ALA 44 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2qbc01 ASP 45 H 0.10 -0.19 -0.41 -0.55 8.40 7.35 2qbc01 ASP 45 HA 0.08 0.34 0.87 -0.75 4.63 5.16 2qbc01 ASP 45 HB2 0.24 -0.01 -0.04 -0.04 2.71 2.85 2qbc01 ASP 45 HB3 0.09 0.08 0.07 -0.04 2.70 2.90 2qbc01 GLY 46 H 0.14 0.08 -0.09 -0.55 8.43 8.02 2qbc01 GLY 46 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 2qbc01 GLY 46 HA3 0.04 0.46 0.89 -0.51 4.01 4.89 2qbc01 TYR 47 H 0.37 -0.14 0.07 -0.55 8.29 8.04 2qbc01 TYR 47 HA 0.05 0.27 0.85 -0.75 4.56 4.97 2qbc01 TYR 47 HB2 -0.01 -0.15 0.06 -0.04 3.06 2.91 2qbc01 TYR 47 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 2qbc01 TYR 47 HD2 -0.00 -0.16 -0.25 -0.04 7.15 6.70 2qbc01 TYR 47 HE2 -0.00 0.05 -0.15 -0.04 6.85 6.71 2qbc01 TYR 48 H 0.20 0.58 0.05 -0.55 8.29 8.57 2qbc01 TYR 48 HA 0.14 0.16 0.61 -0.75 4.56 4.72 2qbc01 TYR 48 HB2 0.08 0.03 -0.19 -0.04 3.06 2.94 2qbc01 TYR 48 HB3 0.05 0.04 0.05 -0.04 2.98 3.08 2qbc01 TYR 48 HD2 0.15 0.03 -0.11 -0.04 7.15 7.19 2qbc01 TYR 48 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 2qbc01 ARG 49 H -0.54 0.19 0.02 -0.55 8.46 7.58 2qbc01 ARG 49 HA -0.23 0.10 0.50 -0.75 4.34 3.95 2qbc01 ARG 49 HB2 -0.31 0.01 0.16 -0.04 1.90 1.72 2qbc01 ARG 49 HB3 -0.26 0.04 0.18 -0.04 1.80 1.72 2qbc01 ARG 49 HG2 -0.74 0.03 0.01 -0.04 1.67 0.93 2qbc01 ARG 49 HG3 -2.07 -0.05 0.04 -0.04 1.67 -0.45 2qbc01 ARG 49 HD2 -0.34 0.03 0.01 -0.04 3.22 2.88 2qbc01 ARG 49 HD3 -0.28 0.00 0.02 -0.04 3.22 2.93 2qbc01 GLY 50 H 0.01 0.66 -0.41 -0.55 8.43 8.15 2qbc01 GLY 50 HA2 0.05 -0.14 0.37 -0.51 4.01 3.78 2qbc01 GLY 50 HA3 -0.00 0.18 0.76 -0.51 4.01 4.43 2qbc01 ARG 51 H 0.01 0.10 0.12 -0.55 8.46 8.14 2qbc01 ARG 51 HA -0.04 0.06 0.30 -0.75 4.34 3.91 2qbc01 ARG 51 HB2 -0.05 -0.05 0.05 -0.04 1.90 1.81 2qbc01 ARG 51 HB3 -0.03 0.05 0.06 -0.04 1.80 1.83 2qbc01 ARG 51 HG2 -0.00 0.04 -1.23 -0.04 1.67 0.43 2qbc01 ARG 51 HG3 -0.00 0.02 -0.23 -0.04 1.67 1.41 2qbc01 ARG 51 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2qbc01 ARG 51 HD3 -0.02 -0.13 -0.04 -0.04 3.22 3.00 2qbc01 LYS 52 H -0.14 0.17 0.04 -0.55 8.42 7.94 2qbc01 LYS 52 HA -0.49 0.13 0.60 -0.75 4.32 3.80 2qbc01 LYS 52 HB2 -1.19 0.03 -0.25 -0.04 1.87 0.42 2qbc01 LYS 52 HB3 -0.35 -0.07 -0.01 -0.04 1.79 1.32 2qbc01 LYS 52 HG2 -0.30 0.18 -0.31 -0.04 1.46 0.98 2qbc01 LYS 52 HG3 -0.99 -0.02 -0.20 -0.04 1.46 0.21 2qbc01 LYS 52 HD2 -0.19 -0.05 -0.09 -0.04 1.69 1.31 2qbc01 LYS 52 HD3 -0.14 -0.06 -0.09 -0.04 1.68 1.35 2qbc01 LYS 52 HE2 0.23 0.01 -0.05 -0.04 2.99 3.14 2qbc01 LYS 52 HE3 0.06 -0.08 -0.03 -0.04 2.99 2.90 2qbc01 VAL 53 H -0.10 0.56 0.29 -0.55 8.24 8.44 2qbc01 VAL 53 HA -0.05 0.11 0.87 -0.75 4.13 4.30 2qbc01 VAL 53 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 2qbc01 VAL 53 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2qbc01 VAL 53 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 2qbc01 ILE 54 H -0.02 0.04 0.10 -0.55 8.25 7.82 2qbc01 ILE 54 HA -0.01 -0.07 0.42 -0.75 4.18 3.76 2qbc01 ILE 54 HB -0.00 0.19 0.10 -0.04 1.89 2.14 2qbc01 ILE 54 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 2qbc01 ILE 54 HG13 -0.01 -0.20 -0.29 -0.04 1.21 0.68 2qbc01 ILE 54 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.88 2qbc01 ILE 54 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 2qbc01 ALA 55 H -0.01 0.03 0.10 -0.55 8.40 7.98 2qbc01 ALA 55 HA -0.01 0.02 0.32 -0.75 4.34 3.92 2qbc01 ALA 55 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2qbc01 LYS 56 H 0.00 0.07 0.07 -0.55 8.42 8.02 2qbc01 LYS 56 HA 0.03 0.04 0.21 -0.75 4.32 3.85 2qbc01 LYS 56 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2qbc01 LYS 56 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 2qbc01 LYS 56 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.26 2qbc01 LYS 56 HG3 0.01 -0.17 -0.88 -0.04 1.46 0.37 2qbc01 LYS 56 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2qbc01 LYS 56 HD3 0.01 0.13 0.08 -0.04 1.68 1.86 2qbc01 LYS 56 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2qbc01 LYS 56 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94