============================================================================= 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 77.496 -87.166 -95.708 -99.200 -91.000 HIS 37 0.900 50.637-103.061 -91.385 -99.200 -91.000 HIS 40 0.900 56.375-101.704 -85.062 -99.200 -91.000 HIS 41 0.900 52.252 -96.312 -88.175 -99.200 -91.000 TYR 47 0.840 40.823-105.509 -91.019 -99.200 -91.000 TYR 48 0.840 48.830-101.955 -84.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qov01 ALA 1 HA -0.00 -0.08 0.23 -0.75 4.34 3.74 2qov01 ALA 1 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 2qov01 VAL 2 H -0.00 0.20 0.15 -0.55 8.24 8.04 2qov01 VAL 2 HA -0.00 0.15 0.85 -0.75 4.13 4.38 2qov01 VAL 2 HB -0.00 0.06 0.00 -0.04 2.12 2.14 2qov01 VAL 2 HG13 -0.00 -0.03 0.07 -0.04 0.97 0.97 2qov01 VAL 2 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 2qov01 GLN 3 H -0.00 0.08 0.11 -0.55 8.47 8.11 2qov01 GLN 3 HA -0.00 0.07 0.39 -0.75 4.36 4.07 2qov01 GLN 3 HB2 -0.00 -0.11 0.08 -0.04 2.15 2.08 2qov01 GLN 3 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2qov01 GLN 3 HG2 -0.00 0.02 0.09 -0.04 2.40 2.46 2qov01 GLN 3 HG3 -0.00 0.00 -0.10 -0.04 2.39 2.25 2qov01 GLN 3 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2qov01 GLN 3 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2qov01 GLN 4 H -0.00 -0.00 0.20 -0.55 8.47 8.12 2qov01 GLN 4 HA -0.00 0.25 0.90 -0.75 4.36 4.75 2qov01 GLN 4 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 2qov01 GLN 4 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.96 2qov01 GLN 4 HG2 -0.00 0.03 0.09 -0.04 2.40 2.47 2qov01 GLN 4 HG3 -0.00 0.08 -0.09 -0.04 2.39 2.33 2qov01 GLN 4 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2qov01 GLN 4 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 2qov01 ASN 5 H -0.00 0.04 0.14 -0.55 8.53 8.16 2qov01 ASN 5 HA -0.00 0.15 0.67 -0.75 4.76 4.82 2qov01 ASN 5 HB2 -0.00 -0.06 -0.10 -0.04 2.88 2.67 2qov01 ASN 5 HB3 -0.00 0.03 -0.14 -0.04 2.79 2.63 2qov01 ASN 5 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2qov01 ASN 5 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2qov01 LYS 6 H -0.00 0.15 0.05 -0.55 8.42 8.06 2qov01 LYS 6 HA -0.00 0.09 0.35 -0.75 4.32 4.00 2qov01 LYS 6 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2qov01 LYS 6 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.83 2qov01 LYS 6 HG2 -0.00 0.06 -0.27 -0.04 1.46 1.20 2qov01 LYS 6 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 2qov01 LYS 6 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2qov01 LYS 6 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 2qov01 LYS 6 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2qov01 LYS 6 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2qov01 PRO 7 HA -0.01 -0.05 0.44 -0.51 4.44 4.32 2qov01 PRO 7 HB2 -0.01 0.00 0.10 -0.04 2.28 2.34 2qov01 PRO 7 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2qov01 PRO 7 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 2qov01 PRO 7 HG3 -0.01 0.05 0.16 -0.04 2.03 2.20 2qov01 PRO 7 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 2qov01 PRO 7 HD3 -0.00 0.15 0.24 -0.04 3.65 4.00 2qov01 THR 8 H -0.01 0.08 0.21 -0.55 8.28 8.01 2qov01 THR 8 HA -0.00 0.11 0.39 -0.75 4.39 4.14 2qov01 THR 8 HB -0.00 0.12 0.18 -0.04 4.32 4.58 2qov01 THR 8 HG23 -0.01 -0.12 0.03 -0.04 1.22 1.08 2qov01 ARG 9 H -0.00 0.17 0.19 -0.55 8.46 8.26 2qov01 ARG 9 HA -0.01 0.14 0.40 -0.75 4.34 4.12 2qov01 ARG 9 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 2qov01 ARG 9 HB3 -0.00 0.07 0.15 -0.04 1.80 1.98 2qov01 ARG 9 HG2 -0.00 -0.11 0.17 -0.04 1.67 1.69 2qov01 ARG 9 HG3 -0.00 0.01 0.00 -0.04 1.67 1.64 2qov01 ARG 9 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2qov01 ARG 9 HD3 -0.00 0.04 0.03 -0.04 3.22 3.24 2qov01 SER 10 H -0.01 0.06 -0.21 -0.55 8.46 7.76 2qov01 SER 10 HA -0.01 0.08 0.36 -0.75 4.49 4.16 2qov01 SER 10 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2qov01 SER 10 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.88 2qov01 LYS 11 H -0.01 0.08 -0.23 -0.55 8.42 7.71 2qov01 LYS 11 HA -0.01 0.01 0.31 -0.75 4.32 3.88 2qov01 LYS 11 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.82 2qov01 LYS 11 HB3 -0.01 0.22 -0.01 -0.04 1.79 1.95 2qov01 LYS 11 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 2qov01 LYS 11 HG3 -0.02 0.05 -0.24 -0.04 1.46 1.21 2qov01 LYS 11 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.66 2qov01 LYS 11 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 2qov01 LYS 11 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2qov01 LYS 11 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2qov01 ARG 12 H -0.01 0.36 -0.37 -0.55 8.46 7.89 2qov01 ARG 12 HA -0.02 0.00 0.33 -0.75 4.34 3.90 2qov01 ARG 12 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.92 2qov01 ARG 12 HB3 -0.01 0.38 0.25 -0.04 1.80 2.38 2qov01 ARG 12 HG2 -0.01 -0.00 -0.25 -0.04 1.67 1.36 2qov01 ARG 12 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.56 2qov01 ARG 12 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2qov01 ARG 12 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 2qov01 GLY 13 H -0.01 0.44 -0.01 -0.55 8.43 8.30 2qov01 GLY 13 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 2qov01 GLY 13 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2qov01 MET 14 H -0.02 0.54 -0.10 -0.55 8.47 8.35 2qov01 MET 14 HA -0.04 -0.03 0.35 -0.75 4.52 4.05 2qov01 MET 14 HB2 -0.03 0.18 0.09 -0.04 2.15 2.35 2qov01 MET 14 HB3 -0.04 -0.05 0.08 -0.04 2.03 1.98 2qov01 MET 14 HG2 -0.01 -0.05 0.02 -0.04 2.63 2.55 2qov01 MET 14 HG3 -0.01 0.16 -0.09 -0.04 2.56 2.58 2qov01 MET 14 HE3 -0.01 -0.03 -0.12 -0.04 2.10 1.91 2qov01 ARG 15 H -0.05 0.51 -0.55 -0.55 8.46 7.82 2qov01 ARG 15 HA -0.11 0.04 0.68 -0.75 4.34 4.20 2qov01 ARG 15 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.85 2qov01 ARG 15 HB3 -0.04 0.23 0.15 -0.04 1.80 2.10 2qov01 ARG 15 HG2 -0.04 0.00 -0.08 -0.04 1.67 1.51 2qov01 ARG 15 HG3 -0.05 -0.05 0.10 -0.04 1.67 1.63 2qov01 ARG 15 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2qov01 ARG 15 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 2qov01 ARG 16 H -0.05 0.45 0.05 -0.55 8.46 8.36 2qov01 ARG 16 HA -0.03 0.07 0.61 -0.75 4.34 4.23 2qov01 ARG 16 HB2 -0.02 0.02 0.16 -0.04 1.90 2.02 2qov01 ARG 16 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2qov01 ARG 16 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 2qov01 ARG 16 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.56 2qov01 ARG 16 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.02 2qov01 ARG 16 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2qov01 SER 17 H -0.10 0.22 -0.57 -0.55 8.46 7.46 2qov01 SER 17 HA 0.01 0.02 0.30 -0.75 4.49 4.06 2qov01 SER 17 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 2qov01 SER 17 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 2qov01 HIS 18 H -0.36 0.17 -0.00 -0.55 8.41 7.67 2qov01 HIS 18 HA -0.00 0.04 0.37 -0.75 4.63 4.29 2qov01 HIS 18 HB2 -0.00 0.05 -0.02 -0.04 3.26 3.25 2qov01 HIS 18 HB3 -0.00 0.00 0.11 -0.04 3.20 3.26 2qov01 HIS 18 HD2 -0.00 0.01 0.03 -0.04 6.97 6.96 2qov01 HIS 18 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.73 2qov01 ASP 19 H 0.00 0.02 -0.96 -0.55 8.40 6.92 2qov01 ASP 19 HA 0.03 0.03 0.39 -0.75 4.63 4.33 2qov01 ASP 19 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2qov01 ASP 19 HB3 0.00 -0.06 0.21 -0.04 2.70 2.82 2qov01 ALA 20 H 0.05 0.15 -1.02 -0.55 8.40 7.03 2qov01 ALA 20 HA 0.02 0.04 0.66 -0.75 4.34 4.30 2qov01 ALA 20 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 2qov01 LEU 21 H 0.01 0.04 0.17 -0.55 8.37 8.05 2qov01 LEU 21 HA 0.01 0.24 0.88 -0.75 4.35 4.72 2qov01 LEU 21 HB2 0.01 -0.05 0.11 -0.04 1.64 1.66 2qov01 LEU 21 HB3 0.01 0.02 0.02 -0.04 1.64 1.64 2qov01 LEU 21 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 2qov01 LEU 21 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2qov01 LEU 21 HD23 0.00 0.04 0.12 -0.04 0.89 1.01 2qov01 THR 22 H 0.00 0.28 0.23 -0.55 8.28 8.25 2qov01 THR 22 HA 0.00 0.12 0.85 -0.75 4.39 4.60 2qov01 THR 22 HB 0.00 0.07 -0.13 -0.04 4.32 4.22 2qov01 THR 22 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 2qov01 ALA 23 H 0.00 0.08 0.10 -0.55 8.40 8.03 2qov01 ALA 23 HA 0.00 0.14 0.44 -0.75 4.34 4.17 2qov01 ALA 23 HB3 0.00 -0.01 0.21 -0.04 1.41 1.57 2qov01 VAL 24 H 0.00 -0.09 0.22 -0.55 8.24 7.82 2qov01 VAL 24 HA -0.00 0.25 0.63 -0.75 4.13 4.26 2qov01 VAL 24 HB 0.00 0.05 0.09 -0.04 2.12 2.22 2qov01 VAL 24 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 2qov01 VAL 24 HG23 0.01 -0.08 -0.08 -0.04 0.95 0.76 2qov01 THR 25 H 0.00 -0.08 0.16 -0.55 8.28 7.82 2qov01 THR 25 HA 0.00 -0.03 0.36 -0.75 4.39 3.96 2qov01 THR 25 HB 0.00 -0.02 0.19 -0.04 4.32 4.46 2qov01 THR 25 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.97 2qov01 SER 26 H 0.01 -0.21 -0.47 -0.55 8.46 7.25 2qov01 SER 26 HA 0.01 -0.09 0.29 -0.75 4.49 3.95 2qov01 SER 26 HB2 0.01 0.07 -0.35 -0.04 3.95 3.64 2qov01 SER 26 HB3 0.02 0.16 0.05 -0.04 3.93 4.12 2qov01 LEU 27 H 0.02 0.01 0.06 -0.55 8.37 7.92 2qov01 LEU 27 HA 0.01 0.23 0.89 -0.75 4.35 4.73 2qov01 LEU 27 HB2 -0.04 -0.05 0.44 -0.04 1.64 1.96 2qov01 LEU 27 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 2qov01 LEU 27 HG 0.02 -0.13 0.02 -0.04 1.64 1.51 2qov01 LEU 27 HD13 0.06 0.12 -0.05 -0.04 0.93 1.02 2qov01 LEU 27 HD23 0.00 -0.00 -0.39 -0.04 0.89 0.45 2qov01 SER 28 H 0.02 0.36 0.28 -0.55 8.46 8.58 2qov01 SER 28 HA 0.10 0.23 0.93 -0.75 4.49 4.99 2qov01 SER 28 HB2 0.13 -0.06 -0.06 -0.04 3.95 3.93 2qov01 SER 28 HB3 0.40 -0.01 -0.07 -0.04 3.93 4.21 2qov01 VAL 29 H 0.10 0.23 0.11 -0.55 8.24 8.12 2qov01 VAL 29 HA 0.09 0.24 0.98 -0.75 4.13 4.68 2qov01 VAL 29 HB 0.05 -0.01 -0.11 -0.04 2.12 2.00 2qov01 VAL 29 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 2qov01 VAL 29 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 2qov01 ASP 30 H -0.43 0.15 0.14 -0.55 8.40 7.72 2qov01 ASP 30 HA -0.18 0.02 0.34 -0.75 4.63 4.06 2qov01 ASP 30 HB2 -0.34 0.03 0.12 -0.04 2.71 2.48 2qov01 ASP 30 HB3 -0.15 0.11 0.00 -0.04 2.70 2.62 2qov01 LYS 31 H -0.06 0.06 0.13 -0.55 8.42 8.00 2qov01 LYS 31 HA -0.03 0.22 0.58 -0.75 4.32 4.33 2qov01 LYS 31 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 2qov01 LYS 31 HB3 -0.02 0.04 0.04 -0.04 1.79 1.81 2qov01 LYS 31 HG2 -0.03 0.07 0.02 -0.04 1.46 1.48 2qov01 LYS 31 HG3 -0.05 -0.08 0.10 -0.04 1.46 1.39 2qov01 LYS 31 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 2qov01 LYS 31 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2qov01 LYS 31 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2qov01 LYS 31 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.92 2qov01 THR 32 H 0.01 0.01 0.02 -0.55 8.28 7.77 2qov01 THR 32 HA 0.04 0.08 0.31 -0.75 4.39 4.07 2qov01 THR 32 HB 0.29 0.03 -0.08 -0.04 4.32 4.52 2qov01 THR 32 HG23 0.19 0.02 -0.02 -0.04 1.22 1.37 2qov01 SER 33 H -0.08 0.06 -0.93 -0.55 8.46 6.97 2qov01 SER 33 HA -0.13 0.10 0.47 -0.75 4.49 4.18 2qov01 SER 33 HB2 -0.45 0.05 -0.15 -0.04 3.95 3.36 2qov01 SER 33 HB3 -0.57 0.13 -0.23 -0.04 3.93 3.23 2qov01 GLY 34 H -0.09 0.14 0.03 -0.55 8.43 7.96 2qov01 GLY 34 HA2 -0.06 0.16 0.47 -0.51 4.01 4.06 2qov01 GLY 34 HA3 -0.05 0.01 0.32 -0.51 4.01 3.77 2qov01 GLU 35 H -0.06 0.27 0.21 -0.55 8.60 8.48 2qov01 GLU 35 HA -0.03 0.07 0.57 -0.75 4.29 4.15 2qov01 GLU 35 HB2 -0.02 -0.01 -0.14 -0.04 2.09 1.88 2qov01 GLU 35 HB3 -0.07 0.11 -0.04 -0.04 1.99 1.94 2qov01 GLU 35 HG2 -0.17 0.14 -0.76 -0.04 2.34 1.51 2qov01 GLU 35 HG3 -0.12 -0.09 -0.06 -0.04 2.34 2.03 2qov01 LYS 36 H 0.02 0.15 0.11 -0.55 8.42 8.14 2qov01 LYS 36 HA 0.07 0.09 0.48 -0.75 4.32 4.20 2qov01 LYS 36 HB2 0.02 -0.02 0.18 -0.04 1.87 2.01 2qov01 LYS 36 HB3 0.03 0.01 0.19 -0.04 1.79 1.98 2qov01 LYS 36 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2qov01 LYS 36 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 2qov01 LYS 36 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 2qov01 LYS 36 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2qov01 LYS 36 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2qov01 LYS 36 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 2qov01 HIS 37 H 0.26 0.57 0.54 -0.55 8.41 9.23 2qov01 HIS 37 HA 0.04 0.15 0.99 -0.75 4.63 5.06 2qov01 HIS 37 HB2 0.07 0.01 0.07 -0.04 3.26 3.37 2qov01 HIS 37 HB3 0.04 -0.01 -0.05 -0.04 3.20 3.14 2qov01 HIS 37 HD2 0.18 0.10 -0.36 -0.04 6.97 6.85 2qov01 HIS 37 HE1 0.07 -0.12 -0.29 -0.04 7.75 7.37 2qov01 LEU 38 H -0.03 0.23 0.16 -0.55 8.37 8.18 2qov01 LEU 38 HA -0.07 -0.05 0.52 -0.75 4.35 4.00 2qov01 LEU 38 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 2qov01 LEU 38 HB3 0.37 0.10 0.02 -0.04 1.64 2.08 2qov01 LEU 38 HG 0.05 -0.05 0.04 -0.04 1.64 1.64 2qov01 LEU 38 HD13 0.11 0.00 0.00 -0.04 0.93 1.00 2qov01 LEU 38 HD23 0.09 -0.02 0.04 -0.04 0.89 0.96 2qov01 ARG 39 H -0.09 0.08 0.25 -0.55 8.46 8.15 2qov01 ARG 39 HA -0.09 -0.03 0.39 -0.75 4.34 3.85 2qov01 ARG 39 HB2 0.01 0.04 0.19 -0.04 1.90 2.09 2qov01 ARG 39 HB3 0.29 0.04 -0.04 -0.04 1.80 2.04 2qov01 ARG 39 HG2 0.04 -0.14 0.02 -0.04 1.67 1.55 2qov01 ARG 39 HG3 0.06 0.16 0.03 -0.04 1.67 1.88 2qov01 ARG 39 HD2 0.21 0.02 -0.01 -0.04 3.22 3.40 2qov01 ARG 39 HD3 0.11 -0.08 0.02 -0.04 3.22 3.23 2qov01 HIS 40 H 0.14 0.07 0.12 -0.55 8.41 8.20 2qov01 HIS 40 HA 0.31 -0.05 0.31 -0.75 4.63 4.44 2qov01 HIS 40 HB2 -0.26 0.34 0.01 -0.04 3.26 3.31 2qov01 HIS 40 HB3 -0.06 -0.03 0.17 -0.04 3.20 3.24 2qov01 HIS 40 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 2qov01 HIS 40 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2qov01 HIS 41 H 0.16 0.47 -0.28 -0.55 8.41 8.21 2qov01 HIS 41 HA -0.80 -0.06 0.48 -0.75 4.63 3.49 2qov01 HIS 41 HB2 -0.16 -0.03 0.01 -0.04 3.26 3.03 2qov01 HIS 41 HB3 -0.15 0.12 -0.05 -0.04 3.20 3.08 2qov01 HIS 41 HD2 -0.09 0.21 -0.08 -0.04 6.97 6.96 2qov01 HIS 41 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 2qov01 ILE 42 H -0.31 0.04 0.10 -0.55 8.25 7.54 2qov01 ILE 42 HA 0.07 0.08 0.47 -0.75 4.18 4.05 2qov01 ILE 42 HB -0.08 -0.02 -0.01 -0.04 1.89 1.74 2qov01 ILE 42 HG12 -0.12 -0.08 0.08 -0.04 1.49 1.33 2qov01 ILE 42 HG13 -0.04 0.03 -0.00 -0.04 1.21 1.15 2qov01 ILE 42 HG23 0.02 0.10 -0.17 -0.04 0.93 0.84 2qov01 ILE 42 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2qov01 THR 43 H 0.18 0.76 0.24 -0.55 8.28 8.91 2qov01 THR 43 HA 0.23 0.15 0.49 -0.75 4.39 4.51 2qov01 THR 43 HB 0.06 -0.09 0.11 -0.04 4.32 4.36 2qov01 THR 43 HG23 0.04 0.04 -0.25 -0.04 1.22 1.02 2qov01 ALA 44 H 0.06 0.12 0.05 -0.55 8.40 8.09 2qov01 ALA 44 HA 0.03 0.20 0.49 -0.75 4.34 4.31 2qov01 ALA 44 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2qov01 ASP 45 H 0.09 0.13 -0.90 -0.55 8.40 7.18 2qov01 ASP 45 HA 0.05 0.15 0.40 -0.75 4.63 4.48 2qov01 ASP 45 HB2 0.13 0.02 -0.09 -0.04 2.71 2.73 2qov01 ASP 45 HB3 0.06 0.16 0.10 -0.04 2.70 2.99 2qov01 GLY 46 H 0.30 -0.26 0.11 -0.55 8.43 8.03 2qov01 GLY 46 HA2 0.06 0.25 0.64 -0.51 4.01 4.45 2qov01 GLY 46 HA3 0.03 0.21 0.25 -0.51 4.01 3.99 2qov01 TYR 47 H 0.47 -0.20 0.17 -0.55 8.29 8.18 2qov01 TYR 47 HA 0.05 0.28 0.71 -0.75 4.56 4.85 2qov01 TYR 47 HB2 0.01 -0.08 0.04 -0.04 3.06 2.99 2qov01 TYR 47 HB3 0.00 -0.06 0.08 -0.04 2.98 2.96 2qov01 TYR 47 HD2 0.00 -0.24 -0.05 -0.04 7.15 6.82 2qov01 TYR 47 HE2 -0.00 0.03 -0.14 -0.04 6.85 6.70 2qov01 TYR 48 H 0.20 0.20 0.09 -0.55 8.29 8.23 2qov01 TYR 48 HA 0.12 0.16 0.48 -0.75 4.56 4.56 2qov01 TYR 48 HB2 0.08 0.12 -0.12 -0.04 3.06 3.10 2qov01 TYR 48 HB3 0.04 -0.07 0.09 -0.04 2.98 3.01 2qov01 TYR 48 HD2 0.11 0.01 -0.18 -0.04 7.15 7.04 2qov01 TYR 48 HE2 0.06 -0.07 -0.19 -0.04 6.85 6.60 2qov01 ARG 49 H -0.31 0.22 0.09 -0.55 8.46 7.91 2qov01 ARG 49 HA -0.24 0.17 0.75 -0.75 4.34 4.27 2qov01 ARG 49 HB2 -0.51 0.01 0.06 -0.04 1.90 1.42 2qov01 ARG 49 HB3 -0.29 0.03 0.19 -0.04 1.80 1.69 2qov01 ARG 49 HG2 -0.53 0.02 -0.03 -0.04 1.67 1.09 2qov01 ARG 49 HG3 -2.10 -0.01 -0.07 -0.04 1.67 -0.56 2qov01 ARG 49 HD2 -0.30 0.03 0.00 -0.04 3.22 2.91 2qov01 ARG 49 HD3 -0.39 0.02 0.00 -0.04 3.22 2.82 2qov01 GLY 50 H 0.01 0.01 -0.20 -0.55 8.43 7.70 2qov01 GLY 50 HA2 0.03 -0.04 0.29 -0.51 4.01 3.79 2qov01 GLY 50 HA3 -0.03 0.18 0.69 -0.51 4.01 4.34 2qov01 ARG 51 H -0.02 0.13 0.12 -0.55 8.46 8.14 2qov01 ARG 51 HA -0.08 0.08 0.30 -0.75 4.34 3.88 2qov01 ARG 51 HB2 -0.07 -0.26 0.17 -0.04 1.90 1.69 2qov01 ARG 51 HB3 -0.05 0.07 0.09 -0.04 1.80 1.87 2qov01 ARG 51 HG2 -0.02 -0.00 -0.76 -0.04 1.67 0.85 2qov01 ARG 51 HG3 -0.01 0.05 -0.12 -0.04 1.67 1.54 2qov01 ARG 51 HD2 -0.03 0.07 -0.04 -0.04 3.22 3.19 2qov01 ARG 51 HD3 -0.03 -0.11 -0.10 -0.04 3.22 2.93 2qov01 LYS 52 H -0.14 0.09 -0.01 -0.55 8.42 7.80 2qov01 LYS 52 HA -0.41 0.15 0.35 -0.75 4.32 3.66 2qov01 LYS 52 HB2 -0.97 0.05 -0.28 -0.04 1.87 0.62 2qov01 LYS 52 HB3 -0.31 -0.06 0.01 -0.04 1.79 1.38 2qov01 LYS 52 HG2 -0.22 0.26 -0.26 -0.04 1.46 1.20 2qov01 LYS 52 HG3 -0.79 -0.14 -0.19 -0.04 1.46 0.29 2qov01 LYS 52 HD2 -0.19 -0.03 -0.10 -0.04 1.69 1.32 2qov01 LYS 52 HD3 -0.13 -0.04 -0.08 -0.04 1.68 1.40 2qov01 LYS 52 HE2 0.20 -0.07 -0.14 -0.04 2.99 2.94 2qov01 LYS 52 HE3 0.05 -0.05 -0.10 -0.04 2.99 2.84 2qov01 VAL 53 H -0.04 0.11 0.23 -0.55 8.24 7.99 2qov01 VAL 53 HA -0.03 -0.05 0.57 -0.75 4.13 3.87 2qov01 VAL 53 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2qov01 VAL 53 HG13 0.02 -0.03 0.03 -0.04 0.97 0.96 2qov01 VAL 53 HG23 0.04 0.01 0.03 -0.04 0.95 1.00 2qov01 ILE 54 H -0.02 -0.02 0.16 -0.55 8.25 7.83 2qov01 ILE 54 HA -0.01 -0.13 0.45 -0.75 4.18 3.74 2qov01 ILE 54 HB 0.01 0.34 0.48 -0.04 1.89 2.68 2qov01 ILE 54 HG12 -0.00 -0.04 -0.01 -0.04 1.49 1.39 2qov01 ILE 54 HG13 0.00 -0.23 -0.46 -0.04 1.21 0.47 2qov01 ILE 54 HG23 0.00 0.05 -0.00 -0.04 0.93 0.94 2qov01 ILE 54 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 2qov01 ALA 55 H -0.00 0.00 0.10 -0.55 8.40 7.96 2qov01 ALA 55 HA -0.00 0.15 0.46 -0.75 4.34 4.19 2qov01 ALA 55 HB3 -0.00 -0.04 0.13 -0.04 1.41 1.46 2qov01 LYS 56 H 0.01 0.07 0.04 -0.55 8.42 7.98 2qov01 LYS 56 HA 0.02 0.03 0.17 -0.75 4.32 3.78 2qov01 LYS 56 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2qov01 LYS 56 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2qov01 LYS 56 HG2 0.00 -0.11 -0.25 -0.04 1.46 1.07 2qov01 LYS 56 HG3 0.01 0.26 -0.32 -0.04 1.46 1.36 2qov01 LYS 56 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 2qov01 LYS 56 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2qov01 LYS 56 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2qov01 LYS 56 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93