============================================================================= 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 -1.135 -9.566 -0.439 -99.200 -91.000 HIS 27 0.900 -8.801 -2.353 4.877 -99.200 -91.000 TYR 29 0.840 -6.946 6.043 8.129 -99.200 -91.000 TYR 33 0.840 -3.368 4.657 0.357 -99.200 -91.000 PHE 34 1.000 -6.285 1.275 7.197 -99.200 -91.000 TYR 41 0.840 1.691 -13.650 0.793 -99.200 -91.000 HIS 48 0.900 2.416 2.287 -0.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA1 ALA 23 HA 0.00 -0.05 0.15 -0.75 4.34 3.69 1apqA1 ALA 23 HB3 0.00 -0.04 0.12 -0.04 1.41 1.45 1apqA1 VAL 24 H 0.00 0.04 0.12 -0.55 8.24 7.85 1apqA1 VAL 24 HA -0.00 0.07 0.49 -0.75 4.13 3.93 1apqA1 VAL 24 HB -0.00 -0.06 0.12 -0.04 2.12 2.14 1apqA1 VAL 24 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1apqA1 VAL 24 HG23 -0.00 0.00 0.08 -0.04 0.95 0.98 1apqA1 ASP 25 H 0.00 0.02 -0.14 -0.55 8.40 7.74 1apqA1 ASP 25 HA 0.01 0.20 0.68 -0.75 4.63 4.76 1apqA1 ASP 25 HB2 -0.01 -0.07 -0.02 -0.04 2.71 2.57 1apqA1 ASP 25 HB3 0.01 0.02 -0.03 -0.04 2.70 2.65 1apqA1 LEU 26 H 0.02 0.24 0.20 -0.55 8.37 8.29 1apqA1 LEU 26 HA 0.01 0.14 0.52 -0.75 4.35 4.27 1apqA1 LEU 26 HB2 -0.00 -0.08 0.08 -0.04 1.64 1.59 1apqA1 LEU 26 HB3 0.00 0.30 -0.25 -0.04 1.64 1.65 1apqA1 LEU 26 HG -0.01 -0.10 -0.38 -0.04 1.64 1.11 1apqA1 LEU 26 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.85 1apqA1 LEU 26 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 1apqA1 ASP 27 H -0.01 0.23 0.08 -0.55 8.40 8.16 1apqA1 ASP 27 HA 0.01 0.15 0.62 -0.75 4.63 4.66 1apqA1 ASP 27 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 1apqA1 ASP 27 HB3 -0.01 0.08 0.12 -0.04 2.70 2.85 1apqA1 GLU 28 H 0.01 0.60 0.20 -0.55 8.60 8.87 1apqA1 GLU 28 HA -0.12 0.08 0.26 -0.75 4.29 3.76 1apqA1 GLU 28 HB2 0.17 -0.06 -0.11 -0.04 2.09 2.05 1apqA1 GLU 28 HB3 0.01 0.08 -0.04 -0.04 1.99 1.99 1apqA1 GLU 28 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1apqA1 GLU 28 HG3 0.06 0.09 0.06 -0.04 2.34 2.51 1apqA1 CYS 29 H -0.29 0.02 -0.43 -0.55 8.50 7.26 1apqA1 CYS 29 HA -1.04 0.12 0.32 -0.75 4.58 3.23 1apqA1 CYS 29 HB2 -0.07 -0.03 -0.02 -0.04 2.97 2.81 1apqA1 CYS 29 HB3 -0.13 -0.06 -0.05 -0.04 2.97 2.68 1apqA1 ALA 30 H -0.18 0.28 -0.38 -0.55 8.40 7.58 1apqA1 ALA 30 HA -0.10 0.15 0.68 -0.75 4.34 4.32 1apqA1 ALA 30 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.39 1apqA1 SER 31 H -0.11 0.52 0.11 -0.55 8.46 8.45 1apqA1 SER 31 HA -0.04 0.10 0.24 -0.75 4.49 4.03 1apqA1 SER 31 HB2 -0.04 -0.05 -0.02 -0.04 3.95 3.80 1apqA1 SER 31 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 1apqA1 ARG 32 H -0.07 0.68 -0.10 -0.55 8.46 8.42 1apqA1 ARG 32 HA -0.01 0.09 0.46 -0.75 4.34 4.13 1apqA1 ARG 32 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 1apqA1 ARG 32 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1apqA1 ARG 32 HG2 -0.11 0.03 -0.13 -0.04 1.67 1.42 1apqA1 ARG 32 HG3 -0.15 0.10 -0.32 -0.04 1.67 1.26 1apqA1 ARG 32 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1apqA1 ARG 32 HD3 0.08 -0.08 -0.08 -0.04 3.22 3.09 1apqA1 SER 33 H -0.00 0.59 -0.27 -0.55 8.46 8.23 1apqA1 SER 33 HA 0.00 0.07 0.25 -0.75 4.49 4.06 1apqA1 SER 33 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 1apqA1 SER 33 HB3 0.01 0.10 0.03 -0.04 3.93 4.03 1apqA1 LYS 34 H 0.00 0.14 0.08 -0.55 8.42 8.08 1apqA1 LYS 34 HA -0.01 0.12 0.52 -0.75 4.32 4.20 1apqA1 LYS 34 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 1apqA1 LYS 34 HB3 -0.00 0.04 0.13 -0.04 1.79 1.91 1apqA1 LYS 34 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 1apqA1 LYS 34 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1apqA1 LYS 34 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 1apqA1 LYS 34 HD3 -0.00 0.01 -0.17 -0.04 1.68 1.47 1apqA1 LYS 34 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1apqA1 LYS 34 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1apqA1 SER 35 H -0.01 0.61 -0.50 -0.55 8.46 8.01 1apqA1 SER 35 HA -0.01 0.08 0.27 -0.75 4.49 4.07 1apqA1 SER 35 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 1apqA1 SER 35 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 1apqA1 GLY 36 H 0.01 0.69 -0.10 -0.55 8.43 8.48 1apqA1 GLY 36 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 1apqA1 GLY 36 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 1apqA1 GLU 37 H 0.00 0.69 -0.15 -0.55 8.60 8.59 1apqA1 GLU 37 HA 0.02 0.10 0.44 -0.75 4.29 4.10 1apqA1 GLU 37 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 1apqA1 GLU 37 HB3 -0.01 0.02 0.24 -0.04 1.99 2.20 1apqA1 GLU 37 HG2 -0.03 0.00 0.05 -0.04 2.34 2.32 1apqA1 GLU 37 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 1apqA1 GLU 38 H 0.02 0.60 -0.49 -0.55 8.60 8.18 1apqA1 GLU 38 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1apqA1 GLU 38 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1apqA1 GLU 38 HB3 0.02 -0.02 0.12 -0.04 1.99 2.06 1apqA1 GLU 38 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 1apqA1 GLU 38 HG3 0.01 -0.05 -0.17 -0.04 2.34 2.10 1apqA1 ASP 39 H 0.02 0.65 -0.19 -0.55 8.40 8.33 1apqA1 ASP 39 HA 0.02 0.09 0.51 -0.75 4.63 4.50 1apqA1 ASP 39 HB2 0.05 0.13 -0.12 -0.04 2.71 2.73 1apqA1 ASP 39 HB3 0.04 -0.05 -0.22 -0.04 2.70 2.44 1apqA1 PRO 40 HA 0.01 0.14 0.46 -0.51 4.44 4.54 1apqA1 PRO 40 HB2 0.01 0.01 0.17 -0.04 2.28 2.43 1apqA1 PRO 40 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1apqA1 PRO 40 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 1apqA1 PRO 40 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1apqA1 PRO 40 HD2 0.02 0.10 0.10 -0.04 3.68 3.86 1apqA1 PRO 40 HD3 0.02 0.12 0.09 -0.04 3.65 3.84 1apqA1 GLN 41 H 0.01 0.75 0.22 -0.55 8.47 8.90 1apqA1 GLN 41 HA 0.02 0.11 0.54 -0.75 4.36 4.28 1apqA1 GLN 41 HB2 0.04 0.02 -0.22 -0.04 2.15 1.95 1apqA1 GLN 41 HB3 0.04 -0.05 -0.12 -0.04 2.02 1.85 1apqA1 GLN 41 HG2 0.03 0.07 -0.07 -0.04 2.40 2.39 1apqA1 GLN 41 HG3 0.04 -0.05 -0.60 -0.04 2.39 1.74 1apqA1 GLN 41 HE21 0.10 0.02 -0.18 -0.04 6.97 6.87 1apqA1 GLN 41 HE22 0.08 0.03 -0.09 -0.04 7.69 7.67 1apqA1 PRO 42 HA -0.02 0.17 0.56 -0.51 4.44 4.64 1apqA1 PRO 42 HB2 0.01 0.04 0.07 -0.04 2.28 2.37 1apqA1 PRO 42 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1apqA1 PRO 42 HG2 0.03 -0.11 0.15 -0.04 2.03 2.05 1apqA1 PRO 42 HG3 0.03 0.06 0.11 -0.04 2.03 2.18 1apqA1 PRO 42 HD2 0.03 0.03 0.12 -0.04 3.68 3.82 1apqA1 PRO 42 HD3 0.02 0.17 0.10 -0.04 3.65 3.89 1apqA1 GLN 43 H -0.11 0.34 0.08 -0.55 8.47 8.24 1apqA1 GLN 43 HA -0.70 -0.05 0.27 -0.75 4.36 3.12 1apqA1 GLN 43 HB2 -0.19 0.01 0.13 -0.04 2.15 2.06 1apqA1 GLN 43 HB3 -0.59 0.03 -0.05 -0.04 2.02 1.38 1apqA1 GLN 43 HG2 -0.12 0.00 -0.04 -0.04 2.40 2.20 1apqA1 GLN 43 HG3 -0.37 -0.03 -0.08 -0.04 2.39 1.86 1apqA1 GLN 43 HE21 0.02 -0.13 -0.09 -0.04 6.97 6.73 1apqA1 GLN 43 HE22 -0.01 0.50 0.21 -0.04 7.69 8.36 1apqA1 CYS 44 H -0.04 0.17 0.34 -0.55 8.50 8.42 1apqA1 CYS 44 HA 0.15 -0.01 0.35 -0.75 4.58 4.31 1apqA1 CYS 44 HB2 0.24 -0.04 -0.31 -0.04 2.97 2.82 1apqA1 CYS 44 HB3 0.09 0.15 0.17 -0.04 2.97 3.33 1apqA1 GLN 45 H 0.04 0.59 0.20 -0.55 8.47 8.75 1apqA1 GLN 45 HA 0.05 0.02 0.22 -0.75 4.36 3.89 1apqA1 GLN 45 HB2 0.03 0.09 0.35 -0.04 2.15 2.58 1apqA1 GLN 45 HB3 -0.00 -0.11 0.15 -0.04 2.02 2.01 1apqA1 GLN 45 HG2 0.16 0.04 0.00 -0.04 2.40 2.56 1apqA1 GLN 45 HG3 0.06 0.01 0.12 -0.04 2.39 2.54 1apqA1 GLN 45 HE21 0.17 -0.03 0.05 -0.04 6.97 7.12 1apqA1 GLN 45 HE22 0.14 0.38 0.22 -0.04 7.69 8.38 1apqA1 HIS 46 H 0.11 0.03 -0.30 -0.55 8.41 7.71 1apqA1 HIS 46 HA -0.05 0.14 0.84 -0.75 4.63 4.81 1apqA1 HIS 46 HB2 -0.01 0.15 0.32 -0.04 3.26 3.69 1apqA1 HIS 46 HB3 -0.04 -0.03 0.10 -0.04 3.20 3.18 1apqA1 HIS 46 HD2 -0.08 0.07 -0.39 -0.04 6.97 6.53 1apqA1 HIS 46 HE1 -0.81 0.07 -0.03 -0.04 7.75 6.94 1apqA1 LEU 47 H 0.11 0.36 0.18 -0.55 8.37 8.48 1apqA1 LEU 47 HA -0.01 0.20 0.73 -0.75 4.35 4.51 1apqA1 LEU 47 HB2 -0.11 0.04 0.07 -0.04 1.64 1.60 1apqA1 LEU 47 HB3 -0.03 0.10 -0.15 -0.04 1.64 1.51 1apqA1 LEU 47 HG 0.06 -0.12 -0.27 -0.04 1.64 1.28 1apqA1 LEU 47 HD13 -0.04 -0.00 -0.27 -0.04 0.93 0.58 1apqA1 LEU 47 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1apqA1 CYS 48 H -0.08 0.13 0.15 -0.55 8.50 8.15 1apqA1 CYS 48 HA 0.01 0.19 0.82 -0.75 4.58 4.85 1apqA1 CYS 48 HB2 -0.06 -0.06 -0.03 -0.04 2.97 2.78 1apqA1 CYS 48 HB3 0.13 -0.03 0.08 -0.04 2.97 3.11 1apqA1 HIS 49 H -0.19 0.75 0.23 -0.55 8.41 8.65 1apqA1 HIS 49 HA -0.25 0.05 0.51 -0.75 4.63 4.20 1apqA1 HIS 49 HB2 -2.28 -0.05 -0.13 -0.04 3.26 0.76 1apqA1 HIS 49 HB3 -0.89 0.05 -0.06 -0.04 3.20 2.25 1apqA1 HIS 49 HD2 -0.25 -0.08 -0.60 -0.04 6.97 5.99 1apqA1 HIS 49 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 1apqA1 ASN 50 H -0.02 0.17 0.15 -0.55 8.53 8.28 1apqA1 ASN 50 HA 0.24 0.15 1.01 -0.75 4.76 5.41 1apqA1 ASN 50 HB2 0.06 0.00 0.12 -0.04 2.88 3.02 1apqA1 ASN 50 HB3 0.11 0.10 0.15 -0.04 2.79 3.10 1apqA1 ASN 50 HD21 -0.02 0.06 0.03 -0.04 7.03 7.06 1apqA1 ASN 50 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 1apqA1 TYR 51 H 0.44 0.82 0.28 -0.55 8.29 9.27 1apqA1 TYR 51 HA 0.11 0.06 0.46 -0.75 4.56 4.44 1apqA1 TYR 51 HB2 0.17 -0.08 0.10 -0.04 3.06 3.21 1apqA1 TYR 51 HB3 0.35 0.10 -0.42 -0.04 2.98 2.96 1apqA1 TYR 51 HD2 0.18 -0.07 -0.34 -0.04 7.15 6.87 1apqA1 TYR 51 HE2 0.04 -0.02 -0.22 -0.04 6.85 6.60 1apqA1 VAL 52 H -0.07 0.15 0.11 -0.55 8.24 7.88 1apqA1 VAL 52 HA -0.13 0.02 0.56 -0.75 4.13 3.83 1apqA1 VAL 52 HB -0.13 0.04 0.07 -0.04 2.12 2.05 1apqA1 VAL 52 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 1apqA1 VAL 52 HG23 -0.17 0.01 0.03 -0.04 0.95 0.79 1apqA1 GLY 53 H -0.14 0.14 0.21 -0.55 8.43 8.09 1apqA1 GLY 53 HA2 -0.09 0.02 0.39 -0.51 4.01 3.82 1apqA1 GLY 53 HA3 -0.24 0.17 0.70 -0.51 4.01 4.12 1apqA1 GLY 54 H -0.07 0.45 -0.27 -0.55 8.43 7.99 1apqA1 GLY 54 HA2 0.14 -0.03 0.45 -0.51 4.01 4.06 1apqA1 GLY 54 HA3 0.23 0.18 0.94 -0.51 4.01 4.85 1apqA1 TYR 55 H 0.49 0.39 0.13 -0.55 8.29 8.74 1apqA1 TYR 55 HA 0.34 0.10 0.69 -0.75 4.56 4.94 1apqA1 TYR 55 HB2 0.03 0.08 0.11 -0.04 3.06 3.23 1apqA1 TYR 55 HB3 0.10 -0.21 -0.19 -0.04 2.98 2.65 1apqA1 TYR 55 HD2 0.06 -0.04 -0.07 -0.04 7.15 7.06 1apqA1 TYR 55 HE2 0.12 0.02 -0.15 -0.04 6.85 6.80 1apqA1 PHE 56 H -0.11 0.71 0.39 -0.55 8.34 8.78 1apqA1 PHE 56 HA -0.44 0.16 0.48 -0.75 4.62 4.06 1apqA1 PHE 56 HB2 -0.22 -0.03 0.20 -0.04 3.15 3.07 1apqA1 PHE 56 HB3 -0.31 0.07 0.00 -0.04 3.06 2.78 1apqA1 PHE 56 HD2 -0.58 0.06 -0.17 -0.04 7.28 6.55 1apqA1 PHE 56 HE2 -0.46 -0.02 -0.20 -0.04 7.38 6.66 1apqA1 PHE 56 HZ -0.27 -0.02 -0.11 -0.04 7.32 6.88 1apqA1 CYS 57 H 0.15 0.24 0.20 -0.55 8.50 8.55 1apqA1 CYS 57 HA 0.01 0.11 0.93 -0.75 4.58 4.87 1apqA1 CYS 57 HB2 0.05 -0.03 -0.08 -0.04 2.97 2.87 1apqA1 CYS 57 HB3 0.08 0.09 0.11 -0.04 2.97 3.21 1apqA1 SER 58 H 0.09 0.80 0.33 -0.55 8.46 9.14 1apqA1 SER 58 HA 0.09 0.06 0.38 -0.75 4.49 4.26 1apqA1 SER 58 HB2 0.15 0.09 -0.12 -0.04 3.95 4.03 1apqA1 SER 58 HB3 0.26 0.05 -0.11 -0.04 3.93 4.09 1apqA1 CYS 59 H 0.10 0.26 0.10 -0.55 8.50 8.41 1apqA1 CYS 59 HA 0.18 0.07 0.81 -0.75 4.58 4.89 1apqA1 CYS 59 HB2 0.07 0.14 -0.37 -0.04 2.97 2.77 1apqA1 CYS 59 HB3 -0.11 0.01 -0.12 -0.04 2.97 2.70 1apqA1 ARG 60 H 0.78 0.08 0.09 -0.55 8.46 8.85 1apqA1 ARG 60 HA 0.06 0.10 0.53 -0.75 4.34 4.28 1apqA1 ARG 60 HB2 -0.15 -0.01 0.12 -0.04 1.90 1.82 1apqA1 ARG 60 HB3 -0.10 -0.04 0.11 -0.04 1.80 1.73 1apqA1 ARG 60 HG2 -0.03 -0.00 0.07 -0.04 1.67 1.67 1apqA1 ARG 60 HG3 -0.13 -0.02 0.03 -0.04 1.67 1.51 1apqA1 ARG 60 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.11 1apqA1 ARG 60 HD3 0.06 0.09 -0.11 -0.04 3.22 3.21 1apqA1 PRO 61 HA 0.09 0.10 0.33 -0.51 4.44 4.45 1apqA1 PRO 61 HB2 0.06 0.01 0.00 -0.04 2.28 2.31 1apqA1 PRO 61 HB3 0.05 0.01 0.11 -0.04 2.02 2.16 1apqA1 PRO 61 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1apqA1 PRO 61 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1apqA1 PRO 61 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 1apqA1 PRO 61 HD3 0.06 0.19 0.26 -0.04 3.65 4.11 1apqA1 GLY 62 H 0.08 0.14 0.10 -0.55 8.43 8.20 1apqA1 GLY 62 HA2 0.05 -0.02 0.39 -0.51 4.01 3.92 1apqA1 GLY 62 HA3 0.12 0.11 0.65 -0.51 4.01 4.38 1apqA1 TYR 63 H 0.37 0.48 -0.65 -0.55 8.29 7.94 1apqA1 TYR 63 HA 0.02 0.05 0.69 -0.75 4.56 4.56 1apqA1 TYR 63 HB2 0.15 0.21 -0.03 -0.04 3.06 3.35 1apqA1 TYR 63 HB3 -0.06 -0.14 -0.09 -0.04 2.98 2.65 1apqA1 TYR 63 HD2 0.04 0.04 -0.32 -0.04 7.15 6.87 1apqA1 TYR 63 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 1apqA1 GLU 64 H 0.09 0.49 0.31 -0.55 8.60 8.94 1apqA1 GLU 64 HA 0.03 0.11 0.72 -0.75 4.29 4.40 1apqA1 GLU 64 HB2 -0.01 -0.26 0.02 -0.04 2.09 1.81 1apqA1 GLU 64 HB3 0.00 0.08 -0.11 -0.04 1.99 1.92 1apqA1 GLU 64 HG2 0.01 0.08 -0.52 -0.04 2.34 1.87 1apqA1 GLU 64 HG3 -0.01 0.13 -0.10 -0.04 2.34 2.33 1apqA1 LEU 65 H 0.01 0.19 0.09 -0.55 8.37 8.11 1apqA1 LEU 65 HA -0.02 0.12 0.63 -0.75 4.35 4.33 1apqA1 LEU 65 HB2 0.01 -0.05 -0.06 -0.04 1.64 1.50 1apqA1 LEU 65 HB3 0.00 0.04 0.08 -0.04 1.64 1.73 1apqA1 LEU 65 HG 0.00 0.00 -0.13 -0.04 1.64 1.48 1apqA1 LEU 65 HD13 0.02 0.01 -0.45 -0.04 0.93 0.47 1apqA1 LEU 65 HD23 0.01 0.06 -0.21 -0.04 0.89 0.71 1apqA1 GLN 66 H -0.00 0.68 0.40 -0.55 8.47 9.00 1apqA1 GLN 66 HA -0.01 0.15 0.46 -0.75 4.36 4.21 1apqA1 GLN 66 HB2 0.01 -0.10 0.09 -0.04 2.15 2.11 1apqA1 GLN 66 HB3 0.00 -0.03 0.15 -0.04 2.02 2.10 1apqA1 GLN 66 HG2 0.01 0.11 -0.04 -0.04 2.40 2.43 1apqA1 GLN 66 HG3 0.01 0.01 -0.05 -0.04 2.39 2.31 1apqA1 GLN 66 HE21 -0.00 0.40 -0.13 -0.04 6.97 7.20 1apqA1 GLN 66 HE22 -0.01 -0.15 -0.09 -0.04 7.69 7.40 1apqA1 GLU 67 H -0.01 0.17 0.16 -0.55 8.60 8.38 1apqA1 GLU 67 HA -0.02 0.14 0.32 -0.75 4.29 3.98 1apqA1 GLU 67 HB2 -0.01 0.07 0.09 -0.04 2.09 2.19 1apqA1 GLU 67 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 1apqA1 GLU 67 HG2 -0.00 0.07 -0.18 -0.04 2.34 2.18 1apqA1 GLU 67 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1apqA1 ASP 68 H 0.00 -0.03 -0.49 -0.55 8.40 7.33 1apqA1 ASP 68 HA -0.00 0.15 0.40 -0.75 4.63 4.41 1apqA1 ASP 68 HB2 0.04 0.10 0.02 -0.04 2.71 2.83 1apqA1 ASP 68 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 1apqA1 ARG 69 H -0.02 0.49 -0.38 -0.55 8.46 8.00 1apqA1 ARG 69 HA -0.04 0.07 0.20 -0.75 4.34 3.81 1apqA1 ARG 69 HB2 -0.15 0.15 -0.11 -0.04 1.90 1.75 1apqA1 ARG 69 HB3 -0.14 -0.06 0.17 -0.04 1.80 1.73 1apqA1 ARG 69 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 1apqA1 ARG 69 HG3 -0.05 0.14 -0.19 -0.04 1.67 1.52 1apqA1 ARG 69 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.06 1apqA1 ARG 69 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.09 1apqA1 HIS 70 H 0.06 -0.12 -0.12 -0.55 8.41 7.69 1apqA1 HIS 70 HA -0.00 0.14 0.56 -0.75 4.63 4.56 1apqA1 HIS 70 HB2 0.01 0.06 -0.35 -0.04 3.26 2.94 1apqA1 HIS 70 HB3 0.02 0.02 -0.17 -0.04 3.20 3.02 1apqA1 HIS 70 HD2 0.01 -0.07 0.07 -0.04 6.97 6.94 1apqA1 HIS 70 HE1 0.09 0.01 -0.08 -0.04 7.75 7.73 1apqA1 SER 71 H 0.08 -0.07 0.10 -0.55 8.46 8.02 1apqA1 SER 71 HA 0.03 0.21 0.80 -0.75 4.49 4.78 1apqA1 SER 71 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 1apqA1 SER 71 HB3 0.03 -0.12 0.09 -0.04 3.93 3.90 1apqA1 CYS 72 H -0.03 0.27 0.22 -0.55 8.50 8.42 1apqA1 CYS 72 HA -0.05 0.26 0.92 -0.75 4.58 4.96 1apqA1 CYS 72 HB2 -0.77 0.03 0.03 -0.04 2.97 2.22 1apqA1 CYS 72 HB3 -0.32 0.01 -0.14 -0.04 2.97 2.48 1apqA1 GLN 73 H 0.03 0.65 0.35 -0.55 8.47 8.96 1apqA1 GLN 73 HA 0.11 0.25 0.82 -0.75 4.36 4.78 1apqA1 GLN 73 HB2 -0.02 -0.05 0.02 -0.04 2.15 2.05 1apqA1 GLN 73 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 1apqA1 GLN 73 HG2 0.02 -0.10 -0.38 -0.04 2.40 1.90 1apqA1 GLN 73 HG3 0.01 0.03 -0.07 -0.04 2.39 2.32 1apqA1 GLN 73 HE21 0.04 -0.14 -0.16 -0.04 6.97 6.67 1apqA1 GLN 73 HE22 0.06 0.05 0.00 -0.04 7.69 7.75 1apqA1 ALA 74 H -0.25 0.21 0.06 -0.55 8.40 7.88 1apqA1 ALA 74 HA -0.71 0.17 0.51 -0.75 4.34 3.56 1apqA1 ALA 74 HB3 -0.62 0.03 0.12 -0.04 1.41 0.89 1apqA1 GLU 75 H -0.13 0.34 -0.68 -0.55 8.60 7.58 1apqA1 GLU 75 HA -0.06 0.14 0.16 -0.75 4.29 3.77 1apqA1 GLU 75 HB2 -0.07 0.23 0.04 -0.04 2.09 2.24 1apqA1 GLU 75 HB3 -0.06 -0.08 -0.20 -0.04 1.99 1.61 1apqA1 GLU 75 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1apqA1 GLU 75 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34