============================================================================= 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 -1.246 -9.538 -0.694 -99.200 -91.000 HIS 27 0.900 -8.990 -1.947 4.401 -99.200 -91.000 TYR 29 0.840 -8.130 6.240 8.224 -99.200 -91.000 TYR 33 0.840 -2.163 5.472 1.937 -99.200 -91.000 PHE 34 1.000 -7.757 1.224 7.069 -99.200 -91.000 TYR 41 0.840 0.853 -13.897 1.089 -99.200 -91.000 HIS 48 0.900 2.938 2.371 2.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA2 ALA 23 HA 0.03 -0.13 0.22 -0.75 4.34 3.70 1apqA2 ALA 23 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1apqA2 VAL 24 H 0.04 0.14 0.01 -0.55 8.24 7.89 1apqA2 VAL 24 HA 0.01 -0.03 0.35 -0.75 4.13 3.70 1apqA2 VAL 24 HB -0.00 0.14 0.39 -0.04 2.12 2.61 1apqA2 VAL 24 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 1apqA2 VAL 24 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1apqA2 ASP 25 H 0.00 0.66 -0.49 -0.55 8.40 8.02 1apqA2 ASP 25 HA -0.02 -0.09 0.58 -0.75 4.63 4.35 1apqA2 ASP 25 HB2 0.00 -0.16 0.11 -0.04 2.71 2.62 1apqA2 ASP 25 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 1apqA2 LEU 26 H 0.03 -0.04 -0.05 -0.55 8.37 7.77 1apqA2 LEU 26 HA 0.09 0.07 0.25 -0.75 4.35 4.00 1apqA2 LEU 26 HB2 0.05 -0.11 0.03 -0.04 1.64 1.57 1apqA2 LEU 26 HB3 0.08 -0.00 -0.10 -0.04 1.64 1.58 1apqA2 LEU 26 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 1apqA2 LEU 26 HD13 0.02 0.02 -0.22 -0.04 0.93 0.71 1apqA2 LEU 26 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1apqA2 ASP 27 H 0.03 -0.05 0.08 -0.55 8.40 7.92 1apqA2 ASP 27 HA -0.01 -0.21 0.38 -0.75 4.63 4.03 1apqA2 ASP 27 HB2 0.00 -0.07 -0.09 -0.04 2.71 2.50 1apqA2 ASP 27 HB3 0.00 0.28 0.22 -0.04 2.70 3.16 1apqA2 GLU 28 H -0.05 -0.24 0.07 -0.55 8.60 7.83 1apqA2 GLU 28 HA -0.06 0.20 0.42 -0.75 4.29 4.10 1apqA2 GLU 28 HB2 -0.08 -0.12 -0.01 -0.04 2.09 1.83 1apqA2 GLU 28 HB3 -0.10 0.02 0.02 -0.04 1.99 1.88 1apqA2 GLU 28 HG2 0.02 0.15 0.14 -0.04 2.34 2.61 1apqA2 GLU 28 HG3 0.06 0.16 -0.55 -0.04 2.34 1.97 1apqA2 CYS 29 H -0.20 0.11 0.14 -0.55 8.50 8.00 1apqA2 CYS 29 HA -0.33 0.20 0.51 -0.75 4.58 4.21 1apqA2 CYS 29 HB2 -1.04 0.02 0.05 -0.04 2.97 1.96 1apqA2 CYS 29 HB3 -0.16 -0.03 0.07 -0.04 2.97 2.80 1apqA2 ALA 30 H -0.09 -0.11 0.00 -0.55 8.40 7.65 1apqA2 ALA 30 HA -0.07 0.13 0.33 -0.75 4.34 3.97 1apqA2 ALA 30 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.35 1apqA2 SER 31 H -0.07 -0.15 -0.54 -0.55 8.46 7.15 1apqA2 SER 31 HA -0.04 0.10 0.26 -0.75 4.49 4.06 1apqA2 SER 31 HB2 -0.04 0.06 -0.19 -0.04 3.95 3.74 1apqA2 SER 31 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 1apqA2 ARG 32 H -0.09 0.39 -0.16 -0.55 8.46 8.05 1apqA2 ARG 32 HA -0.08 0.06 0.35 -0.75 4.34 3.91 1apqA2 ARG 32 HB2 -0.05 0.11 -0.28 -0.04 1.90 1.64 1apqA2 ARG 32 HB3 -0.04 -0.08 0.15 -0.04 1.80 1.80 1apqA2 ARG 32 HG2 -0.06 -0.07 0.03 -0.04 1.67 1.53 1apqA2 ARG 32 HG3 -0.12 -0.03 0.12 -0.04 1.67 1.59 1apqA2 ARG 32 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.07 1apqA2 ARG 32 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.15 1apqA2 SER 33 H -0.03 0.20 0.14 -0.55 8.46 8.22 1apqA2 SER 33 HA -0.02 0.09 0.49 -0.75 4.49 4.29 1apqA2 SER 33 HB2 -0.02 -0.14 0.04 -0.04 3.95 3.79 1apqA2 SER 33 HB3 -0.01 0.09 0.13 -0.04 3.93 4.09 1apqA2 LYS 34 H -0.03 0.67 -0.13 -0.55 8.42 8.37 1apqA2 LYS 34 HA -0.02 0.03 0.29 -0.75 4.32 3.86 1apqA2 LYS 34 HB2 -0.01 0.08 0.10 -0.04 1.87 2.00 1apqA2 LYS 34 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 1apqA2 LYS 34 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1apqA2 LYS 34 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 1apqA2 LYS 34 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1apqA2 LYS 34 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1apqA2 LYS 34 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1apqA2 LYS 34 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1apqA2 SER 35 H -0.02 0.57 0.16 -0.55 8.46 8.63 1apqA2 SER 35 HA -0.03 0.11 0.47 -0.75 4.49 4.29 1apqA2 SER 35 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1apqA2 SER 35 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 1apqA2 GLY 36 H -0.03 0.71 -0.09 -0.55 8.43 8.48 1apqA2 GLY 36 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.71 1apqA2 GLY 36 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1apqA2 GLU 37 H -0.02 0.47 -0.11 -0.55 8.60 8.39 1apqA2 GLU 37 HA -0.01 0.04 0.53 -0.75 4.29 4.10 1apqA2 GLU 37 HB2 -0.01 0.08 0.24 -0.04 2.09 2.35 1apqA2 GLU 37 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.00 1apqA2 GLU 37 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1apqA2 GLU 37 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1apqA2 GLU 38 H -0.01 0.55 0.21 -0.55 8.60 8.80 1apqA2 GLU 38 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 1apqA2 GLU 38 HB2 -0.01 0.17 0.24 -0.04 2.09 2.45 1apqA2 GLU 38 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 1apqA2 GLU 38 HG2 -0.01 -0.02 -0.40 -0.04 2.34 1.87 1apqA2 GLU 38 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1apqA2 ASP 39 H -0.00 0.09 -0.06 -0.55 8.40 7.87 1apqA2 ASP 39 HA -0.00 0.16 0.56 -0.75 4.63 4.59 1apqA2 ASP 39 HB2 -0.01 0.09 -0.28 -0.04 2.71 2.47 1apqA2 ASP 39 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.67 1apqA2 PRO 40 HA 0.00 0.02 0.51 -0.51 4.44 4.46 1apqA2 PRO 40 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 1apqA2 PRO 40 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1apqA2 PRO 40 HG2 -0.00 0.06 0.04 -0.04 2.03 2.09 1apqA2 PRO 40 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1apqA2 PRO 40 HD2 -0.00 0.16 0.05 -0.04 3.68 3.85 1apqA2 PRO 40 HD3 -0.00 0.08 -0.01 -0.04 3.65 3.68 1apqA2 GLN 41 H 0.01 0.07 0.17 -0.55 8.47 8.17 1apqA2 GLN 41 HA 0.02 -0.01 0.33 -0.75 4.36 3.94 1apqA2 GLN 41 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.04 1apqA2 GLN 41 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 1apqA2 GLN 41 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 1apqA2 GLN 41 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1apqA2 GLN 41 HE21 0.02 0.06 0.08 -0.04 6.97 7.09 1apqA2 GLN 41 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1apqA2 PRO 42 HA 0.02 0.12 0.15 -0.51 4.44 4.21 1apqA2 PRO 42 HB2 0.03 -0.11 0.14 -0.04 2.28 2.29 1apqA2 PRO 42 HB3 0.03 0.15 0.03 -0.04 2.02 2.19 1apqA2 PRO 42 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 1apqA2 PRO 42 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 1apqA2 PRO 42 HD2 0.02 0.01 0.15 -0.04 3.68 3.82 1apqA2 PRO 42 HD3 0.01 0.07 0.22 -0.04 3.65 3.92 1apqA2 GLN 43 H 0.03 0.09 -0.08 -0.55 8.47 7.97 1apqA2 GLN 43 HA 0.10 0.06 0.57 -0.75 4.36 4.35 1apqA2 GLN 43 HB2 0.03 -0.04 0.12 -0.04 2.15 2.22 1apqA2 GLN 43 HB3 0.12 -0.02 -0.00 -0.04 2.02 2.07 1apqA2 GLN 43 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 1apqA2 GLN 43 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 1apqA2 GLN 43 HE21 0.02 0.35 -0.04 -0.04 6.97 7.26 1apqA2 GLN 43 HE22 0.01 0.46 -0.08 -0.04 7.69 8.03 1apqA2 CYS 44 H 0.14 0.60 0.45 -0.55 8.50 9.14 1apqA2 CYS 44 HA 0.02 -0.09 0.20 -0.75 4.58 3.96 1apqA2 CYS 44 HB2 0.05 0.14 -0.13 -0.04 2.97 2.99 1apqA2 CYS 44 HB3 0.01 -0.03 -0.02 -0.04 2.97 2.89 1apqA2 GLN 45 H 0.03 0.50 -0.05 -0.55 8.47 8.40 1apqA2 GLN 45 HA 0.04 0.05 0.24 -0.75 4.36 3.93 1apqA2 GLN 45 HB2 -0.02 0.02 0.18 -0.04 2.15 2.29 1apqA2 GLN 45 HB3 -0.18 -0.15 0.01 -0.04 2.02 1.66 1apqA2 GLN 45 HG2 0.15 0.03 -0.11 -0.04 2.40 2.43 1apqA2 GLN 45 HG3 0.05 0.05 0.06 -0.04 2.39 2.51 1apqA2 GLN 45 HE21 0.03 0.01 0.08 -0.04 6.97 7.05 1apqA2 GLN 45 HE22 0.05 0.61 0.16 -0.04 7.69 8.46 1apqA2 HIS 46 H -0.05 -0.02 -0.26 -0.55 8.41 7.54 1apqA2 HIS 46 HA -0.08 0.09 0.74 -0.75 4.63 4.62 1apqA2 HIS 46 HB2 -0.06 0.11 0.34 -0.04 3.26 3.62 1apqA2 HIS 46 HB3 -0.09 -0.02 0.09 -0.04 3.20 3.14 1apqA2 HIS 46 HD2 -0.11 0.06 -0.37 -0.04 6.97 6.51 1apqA2 HIS 46 HE1 -1.03 0.05 -0.06 -0.04 7.75 6.67 1apqA2 LEU 47 H 0.03 0.36 0.26 -0.55 8.37 8.47 1apqA2 LEU 47 HA -0.06 0.18 0.74 -0.75 4.35 4.45 1apqA2 LEU 47 HB2 -0.15 0.04 0.07 -0.04 1.64 1.55 1apqA2 LEU 47 HB3 -0.06 0.10 -0.18 -0.04 1.64 1.46 1apqA2 LEU 47 HG -0.01 -0.03 -0.19 -0.04 1.64 1.38 1apqA2 LEU 47 HD13 -0.21 -0.01 -0.25 -0.04 0.93 0.42 1apqA2 LEU 47 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.64 1apqA2 CYS 48 H -0.14 0.15 0.15 -0.55 8.50 8.11 1apqA2 CYS 48 HA -0.07 0.14 0.92 -0.75 4.58 4.82 1apqA2 CYS 48 HB2 -0.12 -0.08 -0.17 -0.04 2.97 2.56 1apqA2 CYS 48 HB3 -0.05 0.02 0.12 -0.04 2.97 3.02 1apqA2 HIS 49 H -0.16 0.85 0.42 -0.55 8.41 8.97 1apqA2 HIS 49 HA -0.28 0.10 0.51 -0.75 4.63 4.21 1apqA2 HIS 49 HB2 -2.49 -0.06 -0.11 -0.04 3.26 0.56 1apqA2 HIS 49 HB3 -0.86 0.01 0.02 -0.04 3.20 2.33 1apqA2 HIS 49 HD2 -0.24 -0.06 -0.57 -0.04 6.97 6.05 1apqA2 HIS 49 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.61 1apqA2 ASN 50 H -0.06 0.31 0.21 -0.55 8.53 8.44 1apqA2 ASN 50 HA 0.19 0.26 1.10 -0.75 4.76 5.55 1apqA2 ASN 50 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 1apqA2 ASN 50 HB3 0.07 -0.07 0.13 -0.04 2.79 2.88 1apqA2 ASN 50 HD21 0.17 0.67 0.21 -0.04 7.03 8.04 1apqA2 ASN 50 HD22 0.06 -0.02 -0.15 -0.04 7.74 7.59 1apqA2 TYR 51 H 0.41 0.92 0.19 -0.55 8.29 9.25 1apqA2 TYR 51 HA 0.09 0.04 0.53 -0.75 4.56 4.47 1apqA2 TYR 51 HB2 0.16 -0.05 0.09 -0.04 3.06 3.22 1apqA2 TYR 51 HB3 0.31 0.03 -0.44 -0.04 2.98 2.83 1apqA2 TYR 51 HD2 0.17 -0.06 -0.36 -0.04 7.15 6.86 1apqA2 TYR 51 HE2 0.05 -0.03 -0.27 -0.04 6.85 6.57 1apqA2 VAL 52 H -0.10 0.12 0.12 -0.55 8.24 7.83 1apqA2 VAL 52 HA -0.16 0.15 0.67 -0.75 4.13 4.04 1apqA2 VAL 52 HB -0.15 -0.01 0.16 -0.04 2.12 2.07 1apqA2 VAL 52 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 1apqA2 VAL 52 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.94 1apqA2 GLY 53 H -0.17 0.68 0.35 -0.55 8.43 8.74 1apqA2 GLY 53 HA2 -0.11 -0.04 0.41 -0.51 4.01 3.76 1apqA2 GLY 53 HA3 -0.29 0.10 0.72 -0.51 4.01 4.03 1apqA2 GLY 54 H -0.14 0.51 -0.22 -0.55 8.43 8.04 1apqA2 GLY 54 HA2 0.15 0.11 0.22 -0.51 4.01 3.99 1apqA2 GLY 54 HA3 0.23 0.09 0.83 -0.51 4.01 4.65 1apqA2 TYR 55 H 0.33 0.33 0.11 -0.55 8.29 8.50 1apqA2 TYR 55 HA 0.29 0.02 0.78 -0.75 4.56 4.90 1apqA2 TYR 55 HB2 0.03 0.21 0.30 -0.04 3.06 3.56 1apqA2 TYR 55 HB3 0.10 -0.14 -0.16 -0.04 2.98 2.73 1apqA2 TYR 55 HD2 0.06 0.03 -0.11 -0.04 7.15 7.09 1apqA2 TYR 55 HE2 0.10 0.03 -0.07 -0.04 6.85 6.87 1apqA2 PHE 56 H 0.05 0.69 0.38 -0.55 8.34 8.90 1apqA2 PHE 56 HA -0.15 0.17 0.54 -0.75 4.62 4.42 1apqA2 PHE 56 HB2 -0.14 -0.00 0.19 -0.04 3.15 3.15 1apqA2 PHE 56 HB3 -0.25 0.08 0.02 -0.04 3.06 2.87 1apqA2 PHE 56 HD2 -0.52 0.05 -0.26 -0.04 7.28 6.51 1apqA2 PHE 56 HE2 -0.74 0.00 -0.19 -0.04 7.38 6.41 1apqA2 PHE 56 HZ -0.33 0.00 -0.10 -0.04 7.32 6.85 1apqA2 CYS 57 H 0.20 0.26 0.24 -0.55 8.50 8.65 1apqA2 CYS 57 HA 0.07 0.06 0.83 -0.75 4.58 4.79 1apqA2 CYS 57 HB2 -0.04 0.08 0.05 -0.04 2.97 3.02 1apqA2 CYS 57 HB3 -0.00 0.12 0.19 -0.04 2.97 3.24 1apqA2 SER 58 H 0.03 0.87 0.39 -0.55 8.46 9.20 1apqA2 SER 58 HA 0.08 0.05 0.53 -0.75 4.49 4.40 1apqA2 SER 58 HB2 0.18 0.02 -0.15 -0.04 3.95 3.97 1apqA2 SER 58 HB3 0.17 -0.01 0.09 -0.04 3.93 4.14 1apqA2 CYS 59 H 0.08 0.29 0.16 -0.55 8.50 8.48 1apqA2 CYS 59 HA 0.15 0.07 0.75 -0.75 4.58 4.79 1apqA2 CYS 59 HB2 0.03 0.11 -0.14 -0.04 2.97 2.93 1apqA2 CYS 59 HB3 -0.01 -0.00 0.00 -0.04 2.97 2.92 1apqA2 ARG 60 H 0.59 0.07 0.11 -0.55 8.46 8.68 1apqA2 ARG 60 HA 0.07 0.11 0.51 -0.75 4.34 4.26 1apqA2 ARG 60 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.82 1apqA2 ARG 60 HB3 0.01 0.07 0.11 -0.04 1.80 1.94 1apqA2 ARG 60 HG2 -0.45 -0.06 0.08 -0.04 1.67 1.20 1apqA2 ARG 60 HG3 -0.29 0.03 0.04 -0.04 1.67 1.41 1apqA2 ARG 60 HD2 -0.06 0.03 0.02 -0.04 3.22 3.17 1apqA2 ARG 60 HD3 -0.03 -0.04 -0.09 -0.04 3.22 3.02 1apqA2 PRO 61 HA 0.10 0.08 0.39 -0.51 4.44 4.50 1apqA2 PRO 61 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 1apqA2 PRO 61 HB3 0.05 0.02 0.12 -0.04 2.02 2.18 1apqA2 PRO 61 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1apqA2 PRO 61 HG3 0.05 0.06 0.12 -0.04 2.03 2.23 1apqA2 PRO 61 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 1apqA2 PRO 61 HD3 0.06 0.15 0.25 -0.04 3.65 4.07 1apqA2 GLY 62 H 0.07 0.14 0.14 -0.55 8.43 8.23 1apqA2 GLY 62 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1apqA2 GLY 62 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 1apqA2 TYR 63 H 0.32 0.52 -0.52 -0.55 8.29 8.06 1apqA2 TYR 63 HA 0.03 0.06 0.98 -0.75 4.56 4.88 1apqA2 TYR 63 HB2 0.14 0.12 0.01 -0.04 3.06 3.28 1apqA2 TYR 63 HB3 0.02 -0.06 -0.13 -0.04 2.98 2.76 1apqA2 TYR 63 HD2 0.09 0.11 -0.37 -0.04 7.15 6.94 1apqA2 TYR 63 HE2 0.06 0.01 -0.11 -0.04 6.85 6.78 1apqA2 GLU 64 H 0.06 0.60 0.29 -0.55 8.60 9.00 1apqA2 GLU 64 HA 0.04 0.12 0.78 -0.75 4.29 4.47 1apqA2 GLU 64 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1apqA2 GLU 64 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 1apqA2 GLU 64 HG2 -0.01 -0.07 -0.10 -0.04 2.34 2.13 1apqA2 GLU 64 HG3 -0.00 0.07 -0.05 -0.04 2.34 2.31 1apqA2 LEU 65 H 0.01 0.16 0.10 -0.55 8.37 8.09 1apqA2 LEU 65 HA -0.01 0.05 0.35 -0.75 4.35 3.98 1apqA2 LEU 65 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 1apqA2 LEU 65 HB3 -0.01 -0.01 -0.16 -0.04 1.64 1.42 1apqA2 LEU 65 HG -0.03 -0.03 -0.26 -0.04 1.64 1.28 1apqA2 LEU 65 HD13 -0.03 0.03 -0.21 -0.04 0.93 0.67 1apqA2 LEU 65 HD23 -0.05 -0.03 -0.47 -0.04 0.89 0.31 1apqA2 GLN 66 H 0.01 0.58 0.30 -0.55 8.47 8.82 1apqA2 GLN 66 HA 0.02 0.12 0.65 -0.75 4.36 4.40 1apqA2 GLN 66 HB2 0.03 0.10 0.03 -0.04 2.15 2.27 1apqA2 GLN 66 HB3 0.02 -0.11 0.17 -0.04 2.02 2.06 1apqA2 GLN 66 HG2 0.02 0.11 -0.10 -0.04 2.40 2.38 1apqA2 GLN 66 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.27 1apqA2 GLN 66 HE21 0.01 0.33 -0.36 -0.04 6.97 6.91 1apqA2 GLN 66 HE22 0.01 -0.04 -0.21 -0.04 7.69 7.41 1apqA2 GLU 67 H 0.03 0.23 0.15 -0.55 8.60 8.47 1apqA2 GLU 67 HA 0.04 0.10 0.39 -0.75 4.29 4.07 1apqA2 GLU 67 HB2 0.07 -0.01 -0.11 -0.04 2.09 2.00 1apqA2 GLU 67 HB3 0.05 0.10 0.14 -0.04 1.99 2.24 1apqA2 GLU 67 HG2 0.03 0.07 -0.03 -0.04 2.34 2.38 1apqA2 GLU 67 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 1apqA2 ASP 68 H 0.06 0.09 -0.11 -0.55 8.40 7.89 1apqA2 ASP 68 HA 0.07 0.04 0.23 -0.75 4.63 4.21 1apqA2 ASP 68 HB2 0.14 0.20 -0.03 -0.04 2.71 2.97 1apqA2 ASP 68 HB3 0.11 0.03 0.14 -0.04 2.70 2.94 1apqA2 ARG 69 H 0.08 0.03 -1.05 -0.55 8.46 6.97 1apqA2 ARG 69 HA -0.01 -0.05 0.09 -0.75 4.34 3.61 1apqA2 ARG 69 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.82 1apqA2 ARG 69 HB3 -0.02 -0.06 -0.27 -0.04 1.80 1.41 1apqA2 ARG 69 HG2 -0.06 0.04 0.11 -0.04 1.67 1.71 1apqA2 ARG 69 HG3 -0.29 0.08 0.23 -0.04 1.67 1.65 1apqA2 ARG 69 HD2 -0.12 -0.07 0.13 -0.04 3.22 3.12 1apqA2 ARG 69 HD3 -0.06 -0.02 0.08 -0.04 3.22 3.18 1apqA2 HIS 70 H 0.13 0.40 0.11 -0.55 8.41 8.51 1apqA2 HIS 70 HA 0.05 0.14 0.84 -0.75 4.63 4.90 1apqA2 HIS 70 HB2 0.04 0.20 0.09 -0.04 3.26 3.55 1apqA2 HIS 70 HB3 0.05 -0.14 0.21 -0.04 3.20 3.28 1apqA2 HIS 70 HD2 0.18 -0.06 -0.05 -0.04 6.97 6.99 1apqA2 HIS 70 HE1 0.01 0.03 -0.07 -0.04 7.75 7.66 1apqA2 SER 71 H 0.05 0.35 0.13 -0.55 8.46 8.44 1apqA2 SER 71 HA 0.00 0.09 0.66 -0.75 4.49 4.49 1apqA2 SER 71 HB2 0.04 -0.13 -0.10 -0.04 3.95 3.73 1apqA2 SER 71 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 1apqA2 CYS 72 H -0.08 0.17 0.08 -0.55 8.50 8.13 1apqA2 CYS 72 HA -0.01 0.23 0.72 -0.75 4.58 4.77 1apqA2 CYS 72 HB2 -0.52 -0.03 -0.05 -0.04 2.97 2.33 1apqA2 CYS 72 HB3 0.02 0.07 -0.22 -0.04 2.97 2.80 1apqA2 GLN 73 H 0.08 0.55 0.25 -0.55 8.47 8.80 1apqA2 GLN 73 HA 0.14 0.16 0.65 -0.75 4.36 4.55 1apqA2 GLN 73 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 1apqA2 GLN 73 HB3 0.04 0.04 0.01 -0.04 2.02 2.06 1apqA2 GLN 73 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 1apqA2 GLN 73 HG3 0.01 -0.13 -0.11 -0.04 2.39 2.12 1apqA2 GLN 73 HE21 -0.01 -0.19 -0.19 -0.04 6.97 6.53 1apqA2 GLN 73 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.62 1apqA2 ALA 74 H -0.05 0.20 0.12 -0.55 8.40 8.13 1apqA2 ALA 74 HA -0.76 0.11 0.66 -0.75 4.34 3.59 1apqA2 ALA 74 HB3 -0.39 0.02 0.07 -0.04 1.41 1.07 1apqA2 GLU 75 H -0.18 0.67 0.32 -0.55 8.60 8.86 1apqA2 GLU 75 HA -0.06 0.09 0.22 -0.75 4.29 3.79 1apqA2 GLU 75 HB2 -0.07 0.15 0.10 -0.04 2.09 2.23 1apqA2 GLU 75 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.97 1apqA2 GLU 75 HG2 -0.07 0.03 0.05 -0.04 2.34 2.31 1apqA2 GLU 75 HG3 -0.12 -0.06 -0.22 -0.04 2.34 1.89