============================================================================= 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 -1.610 -9.220 -0.889 -99.200 -91.000 HIS 27 0.900 -8.184 -2.415 5.641 -99.200 -91.000 TYR 29 0.840 -7.644 5.988 7.947 -99.200 -91.000 TYR 33 0.840 -3.313 5.268 0.665 -99.200 -91.000 PHE 34 1.000 -7.067 1.225 7.978 -99.200 -91.000 TYR 41 0.840 0.316 -13.389 0.954 -99.200 -91.000 HIS 48 0.900 3.533 2.165 0.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA16 ALA 23 HA 0.10 -0.07 0.15 -0.75 4.34 3.77 1apqA16 ALA 23 HB3 0.10 -0.01 0.18 -0.04 1.41 1.64 1apqA16 VAL 24 H 0.04 0.01 0.11 -0.55 8.24 7.85 1apqA16 VAL 24 HA 0.03 0.09 0.63 -0.75 4.13 4.12 1apqA16 VAL 24 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 1apqA16 VAL 24 HG13 0.02 -0.01 0.04 -0.04 0.97 0.97 1apqA16 VAL 24 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1apqA16 ASP 25 H 0.03 -0.05 -0.08 -0.55 8.40 7.75 1apqA16 ASP 25 HA 0.01 0.06 0.55 -0.75 4.63 4.50 1apqA16 ASP 25 HB2 0.01 -0.10 0.11 -0.04 2.71 2.70 1apqA16 ASP 25 HB3 0.02 -0.06 0.07 -0.04 2.70 2.69 1apqA16 LEU 26 H 0.01 -0.00 0.05 -0.55 8.37 7.88 1apqA16 LEU 26 HA -0.00 0.14 0.31 -0.75 4.35 4.04 1apqA16 LEU 26 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.68 1apqA16 LEU 26 HB3 -0.00 0.01 0.10 -0.04 1.64 1.70 1apqA16 LEU 26 HG -0.02 0.04 -0.32 -0.04 1.64 1.30 1apqA16 LEU 26 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 1apqA16 LEU 26 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1apqA16 ASP 27 H -0.03 0.11 0.11 -0.55 8.40 8.03 1apqA16 ASP 27 HA -0.06 0.23 0.52 -0.75 4.63 4.56 1apqA16 ASP 27 HB2 -0.06 0.11 0.15 -0.04 2.71 2.87 1apqA16 ASP 27 HB3 -0.08 -0.02 0.22 -0.04 2.70 2.78 1apqA16 GLU 28 H -0.05 0.47 0.24 -0.55 8.60 8.72 1apqA16 GLU 28 HA -0.03 0.03 0.32 -0.75 4.29 3.85 1apqA16 GLU 28 HB2 0.11 0.00 0.05 -0.04 2.09 2.22 1apqA16 GLU 28 HB3 0.13 0.01 0.04 -0.04 1.99 2.12 1apqA16 GLU 28 HG2 0.12 -0.03 0.03 -0.04 2.34 2.42 1apqA16 GLU 28 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1apqA16 CYS 29 H -0.67 0.12 -0.29 -0.55 8.50 7.10 1apqA16 CYS 29 HA -0.34 0.15 0.31 -0.75 4.58 3.94 1apqA16 CYS 29 HB2 -0.43 0.05 -0.03 -0.04 2.97 2.52 1apqA16 CYS 29 HB3 -1.36 -0.01 -0.03 -0.04 2.97 1.52 1apqA16 ALA 30 H -0.18 0.20 -0.45 -0.55 8.40 7.42 1apqA16 ALA 30 HA -0.07 0.21 0.64 -0.75 4.34 4.37 1apqA16 ALA 30 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1apqA16 SER 31 H -0.08 0.49 -0.03 -0.55 8.46 8.29 1apqA16 SER 31 HA -0.03 0.01 0.34 -0.75 4.49 4.05 1apqA16 SER 31 HB2 -0.02 0.05 0.11 -0.04 3.95 4.04 1apqA16 SER 31 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1apqA16 ARG 32 H -0.04 0.71 -0.13 -0.55 8.46 8.44 1apqA16 ARG 32 HA 0.00 -0.00 0.51 -0.75 4.34 4.09 1apqA16 ARG 32 HB2 0.03 0.08 0.13 -0.04 1.90 2.11 1apqA16 ARG 32 HB3 0.04 -0.03 0.12 -0.04 1.80 1.88 1apqA16 ARG 32 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 1apqA16 ARG 32 HG3 0.03 0.04 0.06 -0.04 1.67 1.76 1apqA16 ARG 32 HD2 0.06 -0.01 0.00 -0.04 3.22 3.23 1apqA16 ARG 32 HD3 0.07 -0.04 -0.01 -0.04 3.22 3.20 1apqA16 SER 33 H -0.02 0.56 -0.34 -0.55 8.46 8.11 1apqA16 SER 33 HA -0.02 0.13 0.38 -0.75 4.49 4.22 1apqA16 SER 33 HB2 -0.02 -0.15 0.11 -0.04 3.95 3.85 1apqA16 SER 33 HB3 -0.02 0.28 0.18 -0.04 3.93 4.33 1apqA16 LYS 34 H -0.01 0.07 -0.14 -0.55 8.42 7.79 1apqA16 LYS 34 HA -0.01 -0.02 0.24 -0.75 4.32 3.78 1apqA16 LYS 34 HB2 -0.02 0.19 -0.04 -0.04 1.87 1.95 1apqA16 LYS 34 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1apqA16 LYS 34 HG2 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1apqA16 LYS 34 HG3 -0.01 0.17 -0.42 -0.04 1.46 1.16 1apqA16 LYS 34 HD2 -0.04 0.06 -0.07 -0.04 1.69 1.60 1apqA16 LYS 34 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1apqA16 LYS 34 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1apqA16 LYS 34 HE3 0.00 0.11 -0.03 -0.04 2.99 3.04 1apqA16 SER 35 H -0.01 -0.00 -0.39 -0.55 8.46 7.51 1apqA16 SER 35 HA -0.01 0.08 0.57 -0.75 4.49 4.38 1apqA16 SER 35 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 1apqA16 SER 35 HB3 -0.01 0.18 -0.12 -0.04 3.93 3.93 1apqA16 GLY 36 H -0.01 0.26 0.06 -0.55 8.43 8.19 1apqA16 GLY 36 HA2 -0.01 0.14 0.58 -0.51 4.01 4.22 1apqA16 GLY 36 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 1apqA16 GLU 37 H -0.01 0.15 0.08 -0.55 8.60 8.26 1apqA16 GLU 37 HA -0.02 0.15 0.42 -0.75 4.29 4.09 1apqA16 GLU 37 HB2 -0.01 -0.00 0.21 -0.04 2.09 2.25 1apqA16 GLU 37 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 1apqA16 GLU 37 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1apqA16 GLU 37 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1apqA16 GLU 38 H -0.02 0.62 0.05 -0.55 8.60 8.70 1apqA16 GLU 38 HA -0.02 0.05 0.37 -0.75 4.29 3.94 1apqA16 GLU 38 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.17 1apqA16 GLU 38 HB3 -0.02 0.38 -0.06 -0.04 1.99 2.25 1apqA16 GLU 38 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.17 1apqA16 GLU 38 HG3 -0.02 -0.21 -0.08 -0.04 2.34 2.00 1apqA16 ASP 39 H -0.02 0.47 0.17 -0.55 8.40 8.47 1apqA16 ASP 39 HA -0.04 -0.01 0.61 -0.75 4.63 4.44 1apqA16 ASP 39 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.64 1apqA16 ASP 39 HB3 -0.02 0.03 0.17 -0.04 2.70 2.83 1apqA16 PRO 40 HA -0.03 0.09 0.61 -0.51 4.44 4.60 1apqA16 PRO 40 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1apqA16 PRO 40 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 1apqA16 PRO 40 HG2 -0.02 0.07 -0.05 -0.04 2.03 2.00 1apqA16 PRO 40 HG3 -0.02 -0.00 0.04 -0.04 2.03 2.01 1apqA16 PRO 40 HD2 -0.02 0.03 0.26 -0.04 3.68 3.90 1apqA16 PRO 40 HD3 -0.02 0.07 0.13 -0.04 3.65 3.79 1apqA16 GLN 41 H -0.03 0.03 0.12 -0.55 8.47 8.05 1apqA16 GLN 41 HA 0.01 0.29 0.37 -0.75 4.36 4.26 1apqA16 GLN 41 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 1apqA16 GLN 41 HB3 -0.00 -0.08 0.14 -0.04 2.02 2.03 1apqA16 GLN 41 HG2 -0.01 -0.12 -0.16 -0.04 2.40 2.07 1apqA16 GLN 41 HG3 -0.01 0.20 -0.34 -0.04 2.39 2.20 1apqA16 GLN 41 HE21 -0.00 0.17 0.15 -0.04 6.97 7.25 1apqA16 GLN 41 HE22 -0.00 -0.08 0.00 -0.04 7.69 7.57 1apqA16 PRO 42 HA -0.03 0.17 0.38 -0.51 4.44 4.45 1apqA16 PRO 42 HB2 -0.07 -0.13 -0.21 -0.04 2.28 1.82 1apqA16 PRO 42 HB3 -0.06 0.22 0.02 -0.04 2.02 2.16 1apqA16 PRO 42 HG2 -0.04 -0.05 -0.24 -0.04 2.03 1.66 1apqA16 PRO 42 HG3 -0.07 -0.10 -0.10 -0.04 2.03 1.73 1apqA16 PRO 42 HD2 -0.01 0.20 -0.08 -0.04 3.68 3.75 1apqA16 PRO 42 HD3 -0.03 0.10 -0.22 -0.04 3.65 3.46 1apqA16 GLN 43 H -0.03 0.56 0.12 -0.55 8.47 8.58 1apqA16 GLN 43 HA -0.00 0.06 0.34 -0.75 4.36 4.00 1apqA16 GLN 43 HB2 0.00 0.26 0.13 -0.04 2.15 2.50 1apqA16 GLN 43 HB3 0.09 -0.19 0.06 -0.04 2.02 1.94 1apqA16 GLN 43 HG2 -0.05 -0.09 -0.07 -0.04 2.40 2.16 1apqA16 GLN 43 HG3 -0.05 0.06 0.06 -0.04 2.39 2.42 1apqA16 GLN 43 HE21 0.04 0.64 0.14 -0.04 6.97 7.75 1apqA16 GLN 43 HE22 0.16 -0.15 0.00 -0.04 7.69 7.66 1apqA16 CYS 44 H 0.04 0.05 -0.53 -0.55 8.50 7.52 1apqA16 CYS 44 HA 0.15 0.09 0.80 -0.75 4.58 4.87 1apqA16 CYS 44 HB2 0.02 -0.05 -0.18 -0.04 2.97 2.71 1apqA16 CYS 44 HB3 -0.00 -0.04 -0.04 -0.04 2.97 2.85 1apqA16 GLN 45 H 0.00 0.64 0.18 -0.55 8.47 8.74 1apqA16 GLN 45 HA 0.02 0.11 0.17 -0.75 4.36 3.91 1apqA16 GLN 45 HB2 -0.07 0.00 0.26 -0.04 2.15 2.30 1apqA16 GLN 45 HB3 -0.35 -0.10 0.05 -0.04 2.02 1.59 1apqA16 GLN 45 HG2 0.13 0.02 -0.02 -0.04 2.40 2.49 1apqA16 GLN 45 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 1apqA16 GLN 45 HE21 0.03 -0.01 0.15 -0.04 6.97 7.10 1apqA16 GLN 45 HE22 0.07 0.57 0.25 -0.04 7.69 8.53 1apqA16 HIS 46 H -0.11 0.05 -0.18 -0.55 8.41 7.62 1apqA16 HIS 46 HA -0.10 0.15 0.91 -0.75 4.63 4.84 1apqA16 HIS 46 HB2 -0.13 0.01 0.29 -0.04 3.26 3.39 1apqA16 HIS 46 HB3 -0.14 -0.00 0.04 -0.04 3.20 3.06 1apqA16 HIS 46 HD2 -0.14 0.20 -0.51 -0.04 6.97 6.48 1apqA16 HIS 46 HE1 -1.46 0.07 -0.08 -0.04 7.75 6.23 1apqA16 LEU 47 H -0.05 0.31 0.21 -0.55 8.37 8.29 1apqA16 LEU 47 HA -0.10 0.23 0.79 -0.75 4.35 4.52 1apqA16 LEU 47 HB2 -0.18 -0.03 0.01 -0.04 1.64 1.39 1apqA16 LEU 47 HB3 -0.09 0.07 -0.19 -0.04 1.64 1.39 1apqA16 LEU 47 HG -0.16 0.02 -0.16 -0.04 1.64 1.30 1apqA16 LEU 47 HD13 -0.04 0.04 -0.23 -0.04 0.93 0.66 1apqA16 LEU 47 HD23 -0.45 0.00 -0.29 -0.04 0.89 0.11 1apqA16 CYS 48 H -0.17 0.21 0.03 -0.55 8.50 8.02 1apqA16 CYS 48 HA -0.12 0.13 0.67 -0.75 4.58 4.51 1apqA16 CYS 48 HB2 -0.15 -0.02 0.08 -0.04 2.97 2.83 1apqA16 CYS 48 HB3 -0.08 0.00 -0.15 -0.04 2.97 2.70 1apqA16 HIS 49 H -0.43 0.58 0.23 -0.55 8.41 8.25 1apqA16 HIS 49 HA -0.28 -0.01 0.51 -0.75 4.63 4.10 1apqA16 HIS 49 HB2 -2.46 0.02 0.19 -0.04 3.26 0.97 1apqA16 HIS 49 HB3 -0.79 0.01 0.03 -0.04 3.20 2.41 1apqA16 HIS 49 HD2 -0.56 0.14 -0.28 -0.04 6.97 6.23 1apqA16 HIS 49 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.57 1apqA16 ASN 50 H -0.01 0.11 0.31 -0.55 8.53 8.38 1apqA16 ASN 50 HA 0.23 0.15 0.83 -0.75 4.76 5.21 1apqA16 ASN 50 HB2 0.04 -0.06 0.22 -0.04 2.88 3.04 1apqA16 ASN 50 HB3 0.10 0.09 0.07 -0.04 2.79 3.02 1apqA16 ASN 50 HD21 -0.03 0.37 -0.03 -0.04 7.03 7.30 1apqA16 ASN 50 HD22 -0.11 -0.26 -0.01 -0.04 7.74 7.33 1apqA16 TYR 51 H 0.46 0.80 0.28 -0.55 8.29 9.28 1apqA16 TYR 51 HA 0.10 0.08 0.49 -0.75 4.56 4.48 1apqA16 TYR 51 HB2 0.15 -0.11 0.10 -0.04 3.06 3.17 1apqA16 TYR 51 HB3 0.29 0.10 -0.43 -0.04 2.98 2.90 1apqA16 TYR 51 HD2 0.14 -0.02 -0.35 -0.04 7.15 6.87 1apqA16 TYR 51 HE2 -0.02 -0.06 -0.32 -0.04 6.85 6.42 1apqA16 VAL 52 H -0.12 0.16 0.11 -0.55 8.24 7.84 1apqA16 VAL 52 HA -0.14 0.02 0.61 -0.75 4.13 3.85 1apqA16 VAL 52 HB -0.20 0.03 0.15 -0.04 2.12 2.05 1apqA16 VAL 52 HG13 -0.13 0.01 -0.04 -0.04 0.97 0.76 1apqA16 VAL 52 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 1apqA16 GLY 53 H -0.16 0.12 0.21 -0.55 8.43 8.05 1apqA16 GLY 53 HA2 -0.12 0.00 0.36 -0.51 4.01 3.74 1apqA16 GLY 53 HA3 -0.29 0.17 0.69 -0.51 4.01 4.07 1apqA16 GLY 54 H -0.05 0.45 -0.15 -0.55 8.43 8.12 1apqA16 GLY 54 HA2 0.18 -0.03 0.41 -0.51 4.01 4.06 1apqA16 GLY 54 HA3 0.13 0.13 0.80 -0.51 4.01 4.56 1apqA16 TYR 55 H -0.01 0.33 0.07 -0.55 8.29 8.13 1apqA16 TYR 55 HA 0.25 0.21 0.65 -0.75 4.56 4.92 1apqA16 TYR 55 HB2 -0.02 0.04 -0.29 -0.04 3.06 2.75 1apqA16 TYR 55 HB3 0.08 0.05 -0.17 -0.04 2.98 2.90 1apqA16 TYR 55 HD2 0.04 -0.01 -0.28 -0.04 7.15 6.85 1apqA16 TYR 55 HE2 0.06 0.05 -0.09 -0.04 6.85 6.82 1apqA16 PHE 56 H -0.15 0.78 0.22 -0.55 8.34 8.64 1apqA16 PHE 56 HA -0.11 0.13 0.82 -0.75 4.62 4.70 1apqA16 PHE 56 HB2 -0.14 0.04 0.09 -0.04 3.15 3.10 1apqA16 PHE 56 HB3 -0.33 0.00 -0.04 -0.04 3.06 2.66 1apqA16 PHE 56 HD2 -0.81 0.04 -0.12 -0.04 7.28 6.34 1apqA16 PHE 56 HE2 -0.53 -0.01 -0.12 -0.04 7.38 6.68 1apqA16 PHE 56 HZ -0.36 -0.02 -0.05 -0.04 7.32 6.85 1apqA16 CYS 57 H 0.06 0.17 0.14 -0.55 8.50 8.32 1apqA16 CYS 57 HA -0.09 0.07 0.88 -0.75 4.58 4.69 1apqA16 CYS 57 HB2 -0.04 0.06 0.04 -0.04 2.97 2.99 1apqA16 CYS 57 HB3 -0.04 0.05 0.17 -0.04 2.97 3.11 1apqA16 SER 58 H -0.11 0.61 0.32 -0.55 8.46 8.74 1apqA16 SER 58 HA 0.02 0.05 0.39 -0.75 4.49 4.20 1apqA16 SER 58 HB2 -0.06 -0.04 -0.14 -0.04 3.95 3.66 1apqA16 SER 58 HB3 0.11 0.01 0.12 -0.04 3.93 4.12 1apqA16 CYS 59 H 0.01 0.27 0.15 -0.55 8.50 8.38 1apqA16 CYS 59 HA -0.05 0.04 0.75 -0.75 4.58 4.57 1apqA16 CYS 59 HB2 -0.07 0.07 -0.17 -0.04 2.97 2.76 1apqA16 CYS 59 HB3 -0.25 0.03 0.01 -0.04 2.97 2.73 1apqA16 ARG 60 H 0.58 0.06 0.08 -0.55 8.46 8.63 1apqA16 ARG 60 HA 0.06 0.06 0.41 -0.75 4.34 4.11 1apqA16 ARG 60 HB2 -0.19 -0.03 0.02 -0.04 1.90 1.65 1apqA16 ARG 60 HB3 0.04 0.12 0.03 -0.04 1.80 1.95 1apqA16 ARG 60 HG2 -0.09 0.02 0.05 -0.04 1.67 1.61 1apqA16 ARG 60 HG3 -0.20 -0.08 0.06 -0.04 1.67 1.41 1apqA16 ARG 60 HD2 -0.57 -0.01 -0.00 -0.04 3.22 2.60 1apqA16 ARG 60 HD3 -0.15 0.02 0.01 -0.04 3.22 3.06 1apqA16 PRO 61 HA 0.10 0.06 0.46 -0.51 4.44 4.56 1apqA16 PRO 61 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 1apqA16 PRO 61 HB3 0.06 0.01 0.12 -0.04 2.02 2.16 1apqA16 PRO 61 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 1apqA16 PRO 61 HG3 0.05 0.05 0.10 -0.04 2.03 2.20 1apqA16 PRO 61 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 1apqA16 PRO 61 HD3 0.05 0.12 0.22 -0.04 3.65 3.99 1apqA16 GLY 62 H 0.08 0.11 0.18 -0.55 8.43 8.25 1apqA16 GLY 62 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1apqA16 GLY 62 HA3 0.00 0.04 0.53 -0.51 4.01 4.07 1apqA16 TYR 63 H 0.20 0.24 -0.04 -0.55 8.29 8.14 1apqA16 TYR 63 HA 0.03 0.04 0.90 -0.75 4.56 4.77 1apqA16 TYR 63 HB2 0.09 0.14 -0.09 -0.04 3.06 3.16 1apqA16 TYR 63 HB3 0.01 -0.06 -0.14 -0.04 2.98 2.75 1apqA16 TYR 63 HD2 0.09 0.07 -0.56 -0.04 7.15 6.71 1apqA16 TYR 63 HE2 0.07 -0.00 -0.12 -0.04 6.85 6.76 1apqA16 GLU 64 H 0.08 0.64 0.25 -0.55 8.60 9.03 1apqA16 GLU 64 HA 0.05 0.11 0.74 -0.75 4.29 4.43 1apqA16 GLU 64 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1apqA16 GLU 64 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.93 1apqA16 GLU 64 HG2 0.02 0.10 -0.33 -0.04 2.34 2.09 1apqA16 GLU 64 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 1apqA16 LEU 65 H 0.03 0.21 0.11 -0.55 8.37 8.17 1apqA16 LEU 65 HA -0.01 0.18 0.79 -0.75 4.35 4.55 1apqA16 LEU 65 HB2 -0.02 -0.05 -0.09 -0.04 1.64 1.44 1apqA16 LEU 65 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 1apqA16 LEU 65 HG -0.01 0.05 -0.31 -0.04 1.64 1.33 1apqA16 LEU 65 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 1apqA16 LEU 65 HD23 -0.06 0.04 -0.39 -0.04 0.89 0.44 1apqA16 GLN 66 H 0.01 0.71 0.25 -0.55 8.47 8.89 1apqA16 GLN 66 HA 0.01 0.10 0.41 -0.75 4.36 4.13 1apqA16 GLN 66 HB2 0.03 -0.00 0.08 -0.04 2.15 2.21 1apqA16 GLN 66 HB3 0.02 -0.05 0.05 -0.04 2.02 2.01 1apqA16 GLN 66 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 1apqA16 GLN 66 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1apqA16 GLN 66 HE21 0.02 -0.03 -0.29 -0.04 6.97 6.63 1apqA16 GLN 66 HE22 0.04 0.36 -0.11 -0.04 7.69 7.94 1apqA16 GLU 67 H 0.01 0.18 0.15 -0.55 8.60 8.39 1apqA16 GLU 67 HA 0.01 0.13 0.27 -0.75 4.29 3.94 1apqA16 GLU 67 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1apqA16 GLU 67 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 1apqA16 GLU 67 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 1apqA16 GLU 67 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 1apqA16 ASP 68 H 0.03 -0.01 -0.80 -0.55 8.40 7.08 1apqA16 ASP 68 HA 0.06 0.16 0.59 -0.75 4.63 4.69 1apqA16 ASP 68 HB2 0.11 0.10 0.09 -0.04 2.71 2.96 1apqA16 ASP 68 HB3 0.06 -0.01 0.06 -0.04 2.70 2.76 1apqA16 ARG 69 H 0.01 0.45 -0.05 -0.55 8.46 8.31 1apqA16 ARG 69 HA -0.07 0.10 0.20 -0.75 4.34 3.81 1apqA16 ARG 69 HB2 -0.06 0.07 -0.47 -0.04 1.90 1.40 1apqA16 ARG 69 HB3 -0.29 0.05 0.24 -0.04 1.80 1.76 1apqA16 ARG 69 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1apqA16 ARG 69 HG3 -0.05 0.00 -0.03 -0.04 1.67 1.56 1apqA16 ARG 69 HD2 -0.05 -0.03 0.07 -0.04 3.22 3.17 1apqA16 ARG 69 HD3 -0.09 0.03 0.05 -0.04 3.22 3.17 1apqA16 HIS 70 H 0.05 -0.16 -0.04 -0.55 8.41 7.71 1apqA16 HIS 70 HA 0.02 0.11 0.74 -0.75 4.63 4.74 1apqA16 HIS 70 HB2 0.02 -0.10 -0.06 -0.04 3.26 3.07 1apqA16 HIS 70 HB3 0.02 0.26 0.06 -0.04 3.20 3.50 1apqA16 HIS 70 HD2 0.09 -0.05 -0.38 -0.04 6.97 6.58 1apqA16 HIS 70 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 1apqA16 SER 71 H 0.10 -0.10 0.14 -0.55 8.46 8.05 1apqA16 SER 71 HA 0.03 0.16 0.60 -0.75 4.49 4.53 1apqA16 SER 71 HB2 0.04 -0.13 0.10 -0.04 3.95 3.92 1apqA16 SER 71 HB3 0.03 0.11 0.06 -0.04 3.93 4.08 1apqA16 CYS 72 H -0.01 0.24 0.25 -0.55 8.50 8.44 1apqA16 CYS 72 HA 0.01 0.27 0.99 -0.75 4.58 5.10 1apqA16 CYS 72 HB2 -0.31 -0.03 0.02 -0.04 2.97 2.61 1apqA16 CYS 72 HB3 -0.03 0.05 -0.09 -0.04 2.97 2.86 1apqA16 GLN 73 H 0.11 0.69 0.32 -0.55 8.47 9.05 1apqA16 GLN 73 HA 0.14 0.15 0.66 -0.75 4.36 4.56 1apqA16 GLN 73 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.09 1apqA16 GLN 73 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1apqA16 GLN 73 HG2 0.05 -0.07 -0.42 -0.04 2.40 1.92 1apqA16 GLN 73 HG3 0.03 -0.01 -0.07 -0.04 2.39 2.29 1apqA16 GLN 73 HE21 0.08 0.55 0.30 -0.04 6.97 7.85 1apqA16 GLN 73 HE22 0.06 -0.04 0.09 -0.04 7.69 7.76 1apqA16 ALA 74 H -0.04 0.15 0.15 -0.55 8.40 8.10 1apqA16 ALA 74 HA -0.79 0.23 0.70 -0.75 4.34 3.72 1apqA16 ALA 74 HB3 -0.35 0.01 0.14 -0.04 1.41 1.16 1apqA16 GLU 75 H -0.20 0.66 -0.03 -0.55 8.60 8.48 1apqA16 GLU 75 HA -0.07 0.15 0.34 -0.75 4.29 3.95 1apqA16 GLU 75 HB2 -0.01 -0.05 -0.13 -0.04 2.09 1.86 1apqA16 GLU 75 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.93 1apqA16 GLU 75 HG2 -0.03 0.12 -0.05 -0.04 2.34 2.34 1apqA16 GLU 75 HG3 -0.03 -0.08 -0.76 -0.04 2.34 1.43