============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 24 0.900 -0.959 -9.586 -0.666 -99.200 -91.000 HIS 27 0.900 -8.234 -2.805 4.407 -99.200 -91.000 TYR 29 0.840 -6.612 6.082 8.324 -99.200 -91.000 TYR 33 0.840 -2.537 4.877 0.707 -99.200 -91.000 PHE 34 1.000 -6.922 1.034 7.203 -99.200 -91.000 TYR 41 0.840 1.276 -13.915 0.993 -99.200 -91.000 HIS 48 0.900 3.251 2.322 -0.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA17 ALA 23 HA 0.01 -0.06 0.13 -0.75 4.34 3.67 1apqA17 ALA 23 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1apqA17 VAL 24 H 0.01 0.01 0.09 -0.55 8.24 7.80 1apqA17 VAL 24 HA 0.00 0.08 0.53 -0.75 4.13 3.99 1apqA17 VAL 24 HB 0.00 -0.01 0.09 -0.04 2.12 2.17 1apqA17 VAL 24 HG13 0.00 0.00 0.05 -0.04 0.97 0.99 1apqA17 VAL 24 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1apqA17 ASP 25 H 0.01 0.30 0.26 -0.55 8.40 8.42 1apqA17 ASP 25 HA 0.02 0.09 0.44 -0.75 4.63 4.41 1apqA17 ASP 25 HB2 0.02 0.23 -0.15 -0.04 2.71 2.77 1apqA17 ASP 25 HB3 0.02 -0.00 -0.11 -0.04 2.70 2.57 1apqA17 LEU 26 H 0.02 0.20 0.05 -0.55 8.37 8.11 1apqA17 LEU 26 HA 0.01 0.11 0.54 -0.75 4.35 4.26 1apqA17 LEU 26 HB2 0.03 0.03 0.22 -0.04 1.64 1.88 1apqA17 LEU 26 HB3 0.03 0.01 0.17 -0.04 1.64 1.81 1apqA17 LEU 26 HG 0.02 0.03 0.05 -0.04 1.64 1.70 1apqA17 LEU 26 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1apqA17 LEU 26 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 1apqA17 ASP 27 H 0.01 0.55 -0.06 -0.55 8.40 8.34 1apqA17 ASP 27 HA 0.03 0.15 0.51 -0.75 4.63 4.57 1apqA17 ASP 27 HB2 -0.02 0.04 0.07 -0.04 2.71 2.77 1apqA17 ASP 27 HB3 0.01 0.04 0.01 -0.04 2.70 2.71 1apqA17 GLU 28 H 0.04 0.65 0.07 -0.55 8.60 8.82 1apqA17 GLU 28 HA -0.03 -0.05 0.35 -0.75 4.29 3.80 1apqA17 GLU 28 HB2 0.18 0.14 -0.00 -0.04 2.09 2.37 1apqA17 GLU 28 HB3 0.11 0.02 -0.03 -0.04 1.99 2.05 1apqA17 GLU 28 HG2 0.06 -0.05 0.02 -0.04 2.34 2.33 1apqA17 GLU 28 HG3 0.07 0.18 0.11 -0.04 2.34 2.66 1apqA17 CYS 29 H -0.17 0.11 0.03 -0.55 8.50 7.91 1apqA17 CYS 29 HA -0.36 0.07 0.28 -0.75 4.58 3.81 1apqA17 CYS 29 HB2 -1.84 0.03 -0.15 -0.04 2.97 0.96 1apqA17 CYS 29 HB3 -0.60 0.21 0.11 -0.04 2.97 2.66 1apqA17 ALA 30 H -0.16 0.63 -0.68 -0.55 8.40 7.64 1apqA17 ALA 30 HA -0.13 0.11 -0.30 -0.75 4.34 3.26 1apqA17 ALA 30 HB3 -0.09 0.05 -0.05 -0.04 1.41 1.28 1apqA17 SER 31 H -0.07 0.60 -0.04 -0.55 8.46 8.40 1apqA17 SER 31 HA -0.04 0.11 0.30 -0.75 4.49 4.10 1apqA17 SER 31 HB2 -0.03 -0.01 -0.05 -0.04 3.95 3.82 1apqA17 SER 31 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 1apqA17 ARG 32 H -0.08 0.02 -0.51 -0.55 8.46 7.34 1apqA17 ARG 32 HA -0.05 0.01 0.20 -0.75 4.34 3.74 1apqA17 ARG 32 HB2 -0.12 0.16 -0.14 -0.04 1.90 1.76 1apqA17 ARG 32 HB3 -0.08 0.04 -0.02 -0.04 1.80 1.70 1apqA17 ARG 32 HG2 -0.05 0.03 -0.05 -0.04 1.67 1.56 1apqA17 ARG 32 HG3 -0.08 -0.18 -0.06 -0.04 1.67 1.31 1apqA17 ARG 32 HD2 -0.06 0.07 -0.05 -0.04 3.22 3.15 1apqA17 ARG 32 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1apqA17 SER 33 H -0.08 0.52 -0.81 -0.55 8.46 7.55 1apqA17 SER 33 HA -0.05 0.06 0.27 -0.75 4.49 4.02 1apqA17 SER 33 HB2 -0.07 -0.10 0.04 -0.04 3.95 3.78 1apqA17 SER 33 HB3 -0.05 -0.05 0.20 -0.04 3.93 3.99 1apqA17 LYS 34 H -0.05 0.63 0.07 -0.55 8.42 8.51 1apqA17 LYS 34 HA -0.04 0.02 0.39 -0.75 4.32 3.94 1apqA17 LYS 34 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 1apqA17 LYS 34 HB3 -0.04 0.00 0.05 -0.04 1.79 1.76 1apqA17 LYS 34 HG2 -0.03 0.00 0.02 -0.04 1.46 1.42 1apqA17 LYS 34 HG3 -0.04 -0.01 -0.14 -0.04 1.46 1.23 1apqA17 LYS 34 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1apqA17 LYS 34 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 1apqA17 LYS 34 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1apqA17 LYS 34 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 1apqA17 SER 35 H -0.06 0.41 0.58 -0.55 8.46 8.85 1apqA17 SER 35 HA -0.07 0.10 0.76 -0.75 4.49 4.52 1apqA17 SER 35 HB2 -0.06 0.10 0.10 -0.04 3.95 4.05 1apqA17 SER 35 HB3 -0.07 -0.04 0.14 -0.04 3.93 3.91 1apqA17 GLY 36 H -0.08 0.42 0.03 -0.55 8.43 8.26 1apqA17 GLY 36 HA2 -0.11 0.22 0.11 -0.51 4.01 3.72 1apqA17 GLY 36 HA3 -0.11 -0.12 0.49 -0.51 4.01 3.75 1apqA17 GLU 37 H -0.06 0.29 0.26 -0.55 8.60 8.54 1apqA17 GLU 37 HA -0.03 0.15 0.41 -0.75 4.29 4.07 1apqA17 GLU 37 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.12 1apqA17 GLU 37 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.00 1apqA17 GLU 37 HG2 -0.07 0.07 0.10 -0.04 2.34 2.40 1apqA17 GLU 37 HG3 -0.06 -0.12 0.18 -0.04 2.34 2.30 1apqA17 GLU 38 H -0.01 0.50 0.30 -0.55 8.60 8.85 1apqA17 GLU 38 HA -0.02 0.11 0.35 -0.75 4.29 3.98 1apqA17 GLU 38 HB2 0.02 0.04 0.29 -0.04 2.09 2.39 1apqA17 GLU 38 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.03 1apqA17 GLU 38 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.24 1apqA17 GLU 38 HG3 -0.01 -0.01 -0.23 -0.04 2.34 2.05 1apqA17 ASP 39 H -0.04 0.27 0.09 -0.55 8.40 8.17 1apqA17 ASP 39 HA -0.03 0.04 0.50 -0.75 4.63 4.39 1apqA17 ASP 39 HB2 -0.04 0.17 -0.15 -0.04 2.71 2.65 1apqA17 ASP 39 HB3 -0.05 0.00 -0.08 -0.04 2.70 2.53 1apqA17 PRO 40 HA -0.04 0.08 0.42 -0.51 4.44 4.39 1apqA17 PRO 40 HB2 -0.02 0.02 0.13 -0.04 2.28 2.37 1apqA17 PRO 40 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1apqA17 PRO 40 HG2 -0.02 0.04 0.15 -0.04 2.03 2.16 1apqA17 PRO 40 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1apqA17 PRO 40 HD2 -0.02 0.13 0.16 -0.04 3.68 3.90 1apqA17 PRO 40 HD3 -0.02 0.10 0.14 -0.04 3.65 3.83 1apqA17 GLN 41 H -0.08 0.61 0.45 -0.55 8.47 8.90 1apqA17 GLN 41 HA -0.04 0.06 0.47 -0.75 4.36 4.10 1apqA17 GLN 41 HB2 -0.06 -0.00 -0.05 -0.04 2.15 1.99 1apqA17 GLN 41 HB3 -0.04 0.05 -0.10 -0.04 2.02 1.88 1apqA17 GLN 41 HG2 -0.06 -0.10 -0.59 -0.04 2.40 1.60 1apqA17 GLN 41 HG3 -0.10 0.05 -0.21 -0.04 2.39 2.09 1apqA17 GLN 41 HE21 -0.05 -0.09 -0.14 -0.04 6.97 6.65 1apqA17 GLN 41 HE22 -0.06 0.44 -0.03 -0.04 7.69 8.01 1apqA17 PRO 42 HA -0.26 0.09 0.51 -0.51 4.44 4.26 1apqA17 PRO 42 HB2 0.16 0.03 0.16 -0.04 2.28 2.59 1apqA17 PRO 42 HB3 0.07 0.00 0.11 -0.04 2.02 2.16 1apqA17 PRO 42 HG2 0.03 0.02 0.11 -0.04 2.03 2.14 1apqA17 PRO 42 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 1apqA17 PRO 42 HD2 -0.03 0.10 0.15 -0.04 3.68 3.87 1apqA17 PRO 42 HD3 -0.01 0.11 0.12 -0.04 3.65 3.82 1apqA17 GLN 43 H -0.49 0.67 0.36 -0.55 8.47 8.46 1apqA17 GLN 43 HA -0.21 0.03 0.61 -0.75 4.36 4.04 1apqA17 GLN 43 HB2 -0.16 -0.11 -0.49 -0.04 2.15 1.35 1apqA17 GLN 43 HB3 -0.16 0.16 -0.19 -0.04 2.02 1.80 1apqA17 GLN 43 HG2 -0.16 -0.15 -0.04 -0.04 2.40 2.00 1apqA17 GLN 43 HG3 -0.21 -0.11 -0.04 -0.04 2.39 1.99 1apqA17 GLN 43 HE21 -0.08 0.46 -0.47 -0.04 6.97 6.84 1apqA17 GLN 43 HE22 -0.07 0.47 -0.38 -0.04 7.69 7.66 1apqA17 CYS 44 H -0.06 0.07 0.02 -0.55 8.50 7.99 1apqA17 CYS 44 HA 0.12 0.05 0.63 -0.75 4.58 4.63 1apqA17 CYS 44 HB2 -0.01 0.07 -0.07 -0.04 2.97 2.92 1apqA17 CYS 44 HB3 0.03 -0.17 0.13 -0.04 2.97 2.92 1apqA17 GLN 45 H 0.02 0.49 0.27 -0.55 8.47 8.70 1apqA17 GLN 45 HA 0.02 0.06 0.52 -0.75 4.36 4.20 1apqA17 GLN 45 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 1apqA17 GLN 45 HB3 -0.06 -0.08 0.23 -0.04 2.02 2.07 1apqA17 GLN 45 HG2 0.16 0.03 -0.05 -0.04 2.40 2.50 1apqA17 GLN 45 HG3 0.05 0.02 0.10 -0.04 2.39 2.52 1apqA17 GLN 45 HE21 0.03 -0.03 0.15 -0.04 6.97 7.08 1apqA17 GLN 45 HE22 0.04 0.58 0.24 -0.04 7.69 8.51 1apqA17 HIS 46 H 0.03 -0.00 0.02 -0.55 8.41 7.92 1apqA17 HIS 46 HA -0.09 0.13 0.80 -0.75 4.63 4.71 1apqA17 HIS 46 HB2 -0.06 -0.11 0.17 -0.04 3.26 3.23 1apqA17 HIS 46 HB3 -0.09 0.03 -0.07 -0.04 3.20 3.03 1apqA17 HIS 46 HD2 -0.12 0.06 -0.41 -0.04 6.97 6.45 1apqA17 HIS 46 HE1 -0.93 0.10 -0.10 -0.04 7.75 6.78 1apqA17 LEU 47 H 0.01 0.06 0.15 -0.55 8.37 8.04 1apqA17 LEU 47 HA -0.10 0.22 0.19 -0.75 4.35 3.91 1apqA17 LEU 47 HB2 -0.16 0.16 0.09 -0.04 1.64 1.68 1apqA17 LEU 47 HB3 -0.06 0.07 -0.28 -0.04 1.64 1.32 1apqA17 LEU 47 HG 0.01 -0.24 -0.17 -0.04 1.64 1.20 1apqA17 LEU 47 HD13 -0.25 0.00 -0.21 -0.04 0.93 0.44 1apqA17 LEU 47 HD23 0.01 0.04 -0.18 -0.04 0.89 0.71 1apqA17 CYS 48 H -0.24 0.74 0.38 -0.55 8.50 8.84 1apqA17 CYS 48 HA -0.31 0.07 1.01 -0.75 4.58 4.59 1apqA17 CYS 48 HB2 -0.21 -0.04 -0.04 -0.04 2.97 2.65 1apqA17 CYS 48 HB3 -0.14 0.14 0.22 -0.04 2.97 3.16 1apqA17 HIS 49 H -0.35 0.81 0.46 -0.55 8.41 8.79 1apqA17 HIS 49 HA -0.26 0.12 0.70 -0.75 4.63 4.45 1apqA17 HIS 49 HB2 -2.41 -0.05 -0.21 -0.04 3.26 0.56 1apqA17 HIS 49 HB3 -0.82 0.01 0.04 -0.04 3.20 2.39 1apqA17 HIS 49 HD2 -0.33 -0.04 -0.46 -0.04 6.97 6.10 1apqA17 HIS 49 HE1 -0.05 0.01 -0.08 -0.04 7.75 7.59 1apqA17 ASN 50 H 0.02 0.21 0.19 -0.55 8.53 8.41 1apqA17 ASN 50 HA 0.34 0.19 0.92 -0.75 4.76 5.46 1apqA17 ASN 50 HB2 0.12 -0.06 0.01 -0.04 2.88 2.91 1apqA17 ASN 50 HB3 0.18 0.11 0.17 -0.04 2.79 3.21 1apqA17 ASN 50 HD21 0.21 0.61 0.38 -0.04 7.03 8.19 1apqA17 ASN 50 HD22 0.08 0.39 0.08 -0.04 7.74 8.24 1apqA17 TYR 51 H 0.43 0.57 0.07 -0.55 8.29 8.81 1apqA17 TYR 51 HA 0.12 0.10 0.36 -0.75 4.56 4.39 1apqA17 TYR 51 HB2 0.07 -0.06 0.12 -0.04 3.06 3.16 1apqA17 TYR 51 HB3 0.26 0.20 -0.19 -0.04 2.98 3.21 1apqA17 TYR 51 HD2 0.13 0.01 -0.31 -0.04 7.15 6.94 1apqA17 TYR 51 HE2 0.02 0.21 -0.21 -0.04 6.85 6.83 1apqA17 VAL 52 H -0.02 0.18 0.10 -0.55 8.24 7.95 1apqA17 VAL 52 HA -0.10 0.11 0.39 -0.75 4.13 3.78 1apqA17 VAL 52 HB -0.06 0.02 0.15 -0.04 2.12 2.19 1apqA17 VAL 52 HG13 -0.20 0.01 0.02 -0.04 0.97 0.76 1apqA17 VAL 52 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1apqA17 GLY 53 H -1.69 0.04 -0.34 -0.55 8.43 5.89 1apqA17 GLY 53 HA2 -0.32 0.11 0.41 -0.51 4.01 3.70 1apqA17 GLY 53 HA3 -0.75 0.02 0.30 -0.51 4.01 3.07 1apqA17 GLY 54 H -0.13 0.48 -0.64 -0.55 8.43 7.59 1apqA17 GLY 54 HA2 0.09 -0.01 0.43 -0.51 4.01 4.01 1apqA17 GLY 54 HA3 0.08 0.05 0.45 -0.51 4.01 4.07 1apqA17 TYR 55 H 0.14 0.67 0.40 -0.55 8.29 8.95 1apqA17 TYR 55 HA 0.32 0.04 0.73 -0.75 4.56 4.90 1apqA17 TYR 55 HB2 0.04 0.14 0.23 -0.04 3.06 3.44 1apqA17 TYR 55 HB3 0.09 0.01 -0.19 -0.04 2.98 2.85 1apqA17 TYR 55 HD2 0.08 -0.02 -0.23 -0.04 7.15 6.94 1apqA17 TYR 55 HE2 0.15 0.01 -0.07 -0.04 6.85 6.89 1apqA17 PHE 56 H 0.16 0.68 0.33 -0.55 8.34 8.95 1apqA17 PHE 56 HA 0.10 0.16 0.48 -0.75 4.62 4.61 1apqA17 PHE 56 HB2 -0.05 -0.00 0.17 -0.04 3.15 3.23 1apqA17 PHE 56 HB3 -0.18 0.06 -0.08 -0.04 3.06 2.82 1apqA17 PHE 56 HD2 -0.14 0.04 -0.28 -0.04 7.28 6.86 1apqA17 PHE 56 HE2 -0.16 0.09 -0.28 -0.04 7.38 6.99 1apqA17 PHE 56 HZ -0.16 0.02 -0.09 -0.04 7.32 7.04 1apqA17 CYS 57 H 0.31 0.33 0.23 -0.55 8.50 8.82 1apqA17 CYS 57 HA -0.14 0.07 0.68 -0.75 4.58 4.44 1apqA17 CYS 57 HB2 0.10 -0.01 -0.08 -0.04 2.97 2.94 1apqA17 CYS 57 HB3 0.00 0.03 0.18 -0.04 2.97 3.14 1apqA17 SER 58 H 0.04 0.16 0.09 -0.55 8.46 8.20 1apqA17 SER 58 HA 0.14 0.15 0.81 -0.75 4.49 4.83 1apqA17 SER 58 HB2 0.14 0.07 0.03 -0.04 3.95 4.15 1apqA17 SER 58 HB3 0.25 0.02 -0.09 -0.04 3.93 4.07 1apqA17 CYS 59 H 0.10 0.08 0.16 -0.55 8.50 8.29 1apqA17 CYS 59 HA 0.03 -0.06 0.28 -0.75 4.58 4.07 1apqA17 CYS 59 HB2 0.00 0.22 -0.02 -0.04 2.97 3.13 1apqA17 CYS 59 HB3 -0.35 -0.06 0.04 -0.04 2.97 2.56 1apqA17 ARG 60 H 0.65 0.04 0.04 -0.55 8.46 8.64 1apqA17 ARG 60 HA 0.11 0.11 0.57 -0.75 4.34 4.38 1apqA17 ARG 60 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1apqA17 ARG 60 HB3 0.03 0.10 0.06 -0.04 1.80 1.95 1apqA17 ARG 60 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 1apqA17 ARG 60 HG3 0.03 -0.13 -0.05 -0.04 1.67 1.47 1apqA17 ARG 60 HD2 -0.17 0.03 -0.00 -0.04 3.22 3.04 1apqA17 ARG 60 HD3 -0.18 0.03 -0.03 -0.04 3.22 3.01 1apqA17 PRO 61 HA 0.10 0.11 0.44 -0.51 4.44 4.59 1apqA17 PRO 61 HB2 0.07 0.03 -0.00 -0.04 2.28 2.33 1apqA17 PRO 61 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1apqA17 PRO 61 HG2 0.06 0.02 0.07 -0.04 2.03 2.15 1apqA17 PRO 61 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1apqA17 PRO 61 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 1apqA17 PRO 61 HD3 0.07 0.16 0.18 -0.04 3.65 4.02 1apqA17 GLY 62 H 0.08 0.15 0.19 -0.55 8.43 8.30 1apqA17 GLY 62 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1apqA17 GLY 62 HA3 0.07 0.05 0.57 -0.51 4.01 4.20 1apqA17 TYR 63 H 0.23 0.36 -0.13 -0.55 8.29 8.20 1apqA17 TYR 63 HA 0.03 -0.00 0.82 -0.75 4.56 4.65 1apqA17 TYR 63 HB2 0.18 0.10 -0.09 -0.04 3.06 3.21 1apqA17 TYR 63 HB3 -0.01 -0.10 -0.04 -0.04 2.98 2.79 1apqA17 TYR 63 HD2 0.09 0.05 -0.49 -0.04 7.15 6.76 1apqA17 TYR 63 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.77 1apqA17 GLU 64 H 0.11 0.62 0.33 -0.55 8.60 9.12 1apqA17 GLU 64 HA 0.05 0.25 0.79 -0.75 4.29 4.62 1apqA17 GLU 64 HB2 0.03 -0.07 -0.05 -0.04 2.09 1.95 1apqA17 GLU 64 HB3 0.03 0.09 0.03 -0.04 1.99 2.10 1apqA17 GLU 64 HG2 0.04 0.03 -0.50 -0.04 2.34 1.87 1apqA17 GLU 64 HG3 0.02 -0.08 -0.09 -0.04 2.34 2.15 1apqA17 LEU 65 H 0.03 0.53 0.25 -0.55 8.37 8.63 1apqA17 LEU 65 HA -0.02 0.07 0.52 -0.75 4.35 4.17 1apqA17 LEU 65 HB2 0.03 0.03 -0.16 -0.04 1.64 1.50 1apqA17 LEU 65 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 1apqA17 LEU 65 HG 0.02 -0.06 -0.08 -0.04 1.64 1.48 1apqA17 LEU 65 HD13 0.03 -0.00 -0.44 -0.04 0.93 0.48 1apqA17 LEU 65 HD23 0.06 0.05 -0.19 -0.04 0.89 0.77 1apqA17 GLN 66 H 0.01 0.42 0.26 -0.55 8.47 8.61 1apqA17 GLN 66 HA 0.01 0.22 0.75 -0.75 4.36 4.59 1apqA17 GLN 66 HB2 0.02 -0.10 0.07 -0.04 2.15 2.10 1apqA17 GLN 66 HB3 0.01 -0.08 0.12 -0.04 2.02 2.03 1apqA17 GLN 66 HG2 0.01 0.10 -0.24 -0.04 2.40 2.23 1apqA17 GLN 66 HG3 0.02 -0.02 -0.18 -0.04 2.39 2.17 1apqA17 GLN 66 HE21 0.02 0.43 -0.32 -0.04 6.97 7.06 1apqA17 GLN 66 HE22 0.01 -0.03 -0.17 -0.04 7.69 7.46 1apqA17 GLU 67 H 0.00 0.20 0.14 -0.55 8.60 8.40 1apqA17 GLU 67 HA -0.01 0.13 0.29 -0.75 4.29 3.95 1apqA17 GLU 67 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1apqA17 GLU 67 HB3 -0.01 0.06 0.07 -0.04 1.99 2.08 1apqA17 GLU 67 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1apqA17 GLU 67 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 1apqA17 ASP 68 H -0.00 -0.01 -0.45 -0.55 8.40 7.40 1apqA17 ASP 68 HA -0.02 0.16 0.51 -0.75 4.63 4.52 1apqA17 ASP 68 HB2 0.03 0.09 0.10 -0.04 2.71 2.89 1apqA17 ASP 68 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 1apqA17 ARG 69 H -0.03 0.48 -0.30 -0.55 8.46 8.06 1apqA17 ARG 69 HA -0.04 0.09 0.22 -0.75 4.34 3.86 1apqA17 ARG 69 HB2 -0.12 0.04 -0.43 -0.04 1.90 1.36 1apqA17 ARG 69 HB3 -0.30 0.07 0.12 -0.04 1.80 1.66 1apqA17 ARG 69 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 1apqA17 ARG 69 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 1apqA17 ARG 69 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.16 1apqA17 ARG 69 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1apqA17 HIS 70 H 0.03 -0.17 -0.24 -0.55 8.41 7.49 1apqA17 HIS 70 HA 0.05 0.14 0.65 -0.75 4.63 4.72 1apqA17 HIS 70 HB2 0.04 -0.10 -0.09 -0.04 3.26 3.06 1apqA17 HIS 70 HB3 0.03 0.20 -0.04 -0.04 3.20 3.34 1apqA17 HIS 70 HD2 0.18 -0.08 -0.29 -0.04 6.97 6.74 1apqA17 HIS 70 HE1 0.09 -0.04 -0.08 -0.04 7.75 7.68 1apqA17 SER 71 H 0.09 -0.07 0.08 -0.55 8.46 8.02 1apqA17 SER 71 HA 0.03 0.11 0.56 -0.75 4.49 4.44 1apqA17 SER 71 HB2 0.03 0.14 0.05 -0.04 3.95 4.13 1apqA17 SER 71 HB3 0.05 0.05 0.09 -0.04 3.93 4.09 1apqA17 CYS 72 H -0.04 0.18 0.25 -0.55 8.50 8.33 1apqA17 CYS 72 HA -0.05 0.28 0.80 -0.75 4.58 4.85 1apqA17 CYS 72 HB2 -0.47 0.01 -0.02 -0.04 2.97 2.44 1apqA17 CYS 72 HB3 -0.30 0.07 -0.07 -0.04 2.97 2.63 1apqA17 GLN 73 H 0.05 0.70 0.29 -0.55 8.47 8.97 1apqA17 GLN 73 HA 0.15 0.13 0.64 -0.75 4.36 4.53 1apqA17 GLN 73 HB2 0.02 0.05 -0.03 -0.04 2.15 2.16 1apqA17 GLN 73 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1apqA17 GLN 73 HG2 0.04 -0.08 -0.47 -0.04 2.40 1.85 1apqA17 GLN 73 HG3 0.02 -0.02 -0.07 -0.04 2.39 2.28 1apqA17 GLN 73 HE21 0.08 0.54 0.28 -0.04 6.97 7.83 1apqA17 GLN 73 HE22 0.07 -0.05 0.08 -0.04 7.69 7.75 1apqA17 ALA 74 H -0.04 0.12 0.15 -0.55 8.40 8.08 1apqA17 ALA 74 HA -0.73 0.22 0.73 -0.75 4.34 3.81 1apqA17 ALA 74 HB3 -0.42 0.00 0.14 -0.04 1.41 1.09 1apqA17 GLU 75 H -0.16 0.64 -0.13 -0.55 8.60 8.40 1apqA17 GLU 75 HA -0.06 0.12 0.32 -0.75 4.29 3.92 1apqA17 GLU 75 HB2 -0.00 0.01 -0.22 -0.04 2.09 1.83 1apqA17 GLU 75 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.89 1apqA17 GLU 75 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.28 1apqA17 GLU 75 HG3 -0.02 -0.04 -0.77 -0.04 2.34 1.47