============================================================================= 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 -0.756 -9.574 -0.791 -99.200 -91.000 HIS 27 0.900 -9.593 -2.498 3.342 -99.200 -91.000 TYR 29 0.840 -6.430 5.065 8.279 -99.200 -91.000 TYR 33 0.840 -1.919 5.139 1.843 -99.200 -91.000 PHE 34 1.000 -7.980 0.424 6.572 -99.200 -91.000 TYR 41 0.840 1.637 -13.682 1.253 -99.200 -91.000 HIS 48 0.900 3.119 2.203 0.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA6 ALA 23 HA 0.03 -0.06 0.14 -0.75 4.34 3.70 1apqA6 ALA 23 HB3 0.05 -0.03 0.10 -0.04 1.41 1.49 1apqA6 VAL 24 H 0.03 0.04 0.07 -0.55 8.24 7.83 1apqA6 VAL 24 HA 0.01 0.04 0.49 -0.75 4.13 3.92 1apqA6 VAL 24 HB 0.02 0.03 0.10 -0.04 2.12 2.22 1apqA6 VAL 24 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1apqA6 VAL 24 HG23 0.01 0.01 0.02 -0.04 0.95 0.96 1apqA6 ASP 25 H 0.02 0.08 0.07 -0.55 8.40 8.03 1apqA6 ASP 25 HA 0.10 0.35 0.47 -0.75 4.63 4.79 1apqA6 ASP 25 HB2 0.03 -0.08 -0.09 -0.04 2.71 2.53 1apqA6 ASP 25 HB3 0.04 -0.02 0.14 -0.04 2.70 2.83 1apqA6 LEU 26 H 0.08 0.66 0.11 -0.55 8.37 8.68 1apqA6 LEU 26 HA 0.05 0.17 0.76 -0.75 4.35 4.58 1apqA6 LEU 26 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1apqA6 LEU 26 HB3 0.04 -0.01 -0.10 -0.04 1.64 1.53 1apqA6 LEU 26 HG 0.05 -0.06 -0.38 -0.04 1.64 1.20 1apqA6 LEU 26 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 1apqA6 LEU 26 HD23 0.07 0.01 -0.03 -0.04 0.89 0.89 1apqA6 ASP 27 H 0.03 0.19 0.04 -0.55 8.40 8.12 1apqA6 ASP 27 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1apqA6 ASP 27 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1apqA6 ASP 27 HB3 0.02 0.07 0.10 -0.04 2.70 2.84 1apqA6 GLU 28 H 0.08 0.75 0.05 -0.55 8.60 8.93 1apqA6 GLU 28 HA 0.02 0.06 0.29 -0.75 4.29 3.91 1apqA6 GLU 28 HB2 0.21 -0.01 0.02 -0.04 2.09 2.27 1apqA6 GLU 28 HB3 0.07 0.06 -0.07 -0.04 1.99 2.00 1apqA6 GLU 28 HG2 0.10 -0.10 -0.05 -0.04 2.34 2.26 1apqA6 GLU 28 HG3 0.18 0.16 0.06 -0.04 2.34 2.69 1apqA6 CYS 29 H -0.07 0.11 -0.12 -0.55 8.50 7.88 1apqA6 CYS 29 HA -0.24 0.18 0.28 -0.75 4.58 4.05 1apqA6 CYS 29 HB2 -0.24 0.06 0.01 -0.04 2.97 2.76 1apqA6 CYS 29 HB3 -0.12 -0.08 -0.03 -0.04 2.97 2.70 1apqA6 ALA 30 H -0.06 -0.04 -0.45 -0.55 8.40 7.31 1apqA6 ALA 30 HA -0.06 0.04 0.26 -0.75 4.34 3.83 1apqA6 ALA 30 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1apqA6 SER 31 H -0.03 0.57 -0.07 -0.55 8.46 8.39 1apqA6 SER 31 HA -0.02 0.07 0.38 -0.75 4.49 4.17 1apqA6 SER 31 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1apqA6 SER 31 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.89 1apqA6 ARG 32 H -0.06 0.62 -0.19 -0.55 8.46 8.28 1apqA6 ARG 32 HA -0.05 0.02 0.36 -0.75 4.34 3.91 1apqA6 ARG 32 HB2 -0.14 0.02 0.10 -0.04 1.90 1.84 1apqA6 ARG 32 HB3 -0.10 -0.03 0.12 -0.04 1.80 1.76 1apqA6 ARG 32 HG2 -0.03 -0.03 -0.04 -0.04 1.67 1.53 1apqA6 ARG 32 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.56 1apqA6 ARG 32 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1apqA6 ARG 32 HD3 -0.05 -0.06 -0.08 -0.04 3.22 2.98 1apqA6 SER 33 H -0.05 0.55 -0.67 -0.55 8.46 7.74 1apqA6 SER 33 HA -0.06 0.07 0.29 -0.75 4.49 4.04 1apqA6 SER 33 HB2 -0.06 0.14 -0.27 -0.04 3.95 3.72 1apqA6 SER 33 HB3 -0.08 -0.02 0.12 -0.04 3.93 3.91 1apqA6 LYS 34 H -0.04 0.65 0.12 -0.55 8.42 8.60 1apqA6 LYS 34 HA -0.03 0.00 0.32 -0.75 4.32 3.86 1apqA6 LYS 34 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.90 1apqA6 LYS 34 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 1apqA6 LYS 34 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1apqA6 LYS 34 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1apqA6 LYS 34 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 1apqA6 LYS 34 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1apqA6 LYS 34 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 1apqA6 LYS 34 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1apqA6 SER 35 H -0.03 0.50 0.33 -0.55 8.46 8.72 1apqA6 SER 35 HA -0.02 0.06 0.63 -0.75 4.49 4.41 1apqA6 SER 35 HB2 -0.02 -0.06 -0.01 -0.04 3.95 3.82 1apqA6 SER 35 HB3 -0.02 0.18 -0.19 -0.04 3.93 3.86 1apqA6 GLY 36 H -0.02 0.32 0.09 -0.55 8.43 8.27 1apqA6 GLY 36 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 1apqA6 GLY 36 HA3 -0.02 0.13 0.29 -0.51 4.01 3.90 1apqA6 GLU 37 H -0.02 0.57 0.33 -0.55 8.60 8.93 1apqA6 GLU 37 HA -0.02 0.04 0.28 -0.75 4.29 3.84 1apqA6 GLU 37 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1apqA6 GLU 37 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 1apqA6 GLU 37 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1apqA6 GLU 37 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1apqA6 GLU 38 H -0.01 0.05 -0.41 -0.55 8.60 7.67 1apqA6 GLU 38 HA -0.01 0.05 0.54 -0.75 4.29 4.11 1apqA6 GLU 38 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1apqA6 GLU 38 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1apqA6 GLU 38 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.32 1apqA6 GLU 38 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1apqA6 ASP 39 H -0.02 0.52 0.12 -0.55 8.40 8.48 1apqA6 ASP 39 HA -0.02 -0.00 0.31 -0.75 4.63 4.17 1apqA6 ASP 39 HB2 -0.02 -0.07 -0.06 -0.04 2.71 2.52 1apqA6 ASP 39 HB3 -0.02 0.16 0.26 -0.04 2.70 3.06 1apqA6 PRO 40 HA -0.03 0.13 0.40 -0.51 4.44 4.43 1apqA6 PRO 40 HB2 -0.03 -0.05 -0.25 -0.04 2.28 1.90 1apqA6 PRO 40 HB3 -0.03 -0.09 -0.23 -0.04 2.02 1.63 1apqA6 PRO 40 HG2 -0.03 -0.01 -0.01 -0.04 2.03 1.95 1apqA6 PRO 40 HG3 -0.02 -0.03 -0.03 -0.04 2.03 1.90 1apqA6 PRO 40 HD2 -0.02 0.01 0.09 -0.04 3.68 3.73 1apqA6 PRO 40 HD3 -0.02 0.22 0.08 -0.04 3.65 3.89 1apqA6 GLN 41 H -0.03 0.56 0.13 -0.55 8.47 8.58 1apqA6 GLN 41 HA -0.03 -0.01 0.26 -0.75 4.36 3.82 1apqA6 GLN 41 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 1apqA6 GLN 41 HB3 -0.03 0.05 -0.00 -0.04 2.02 2.00 1apqA6 GLN 41 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.28 1apqA6 GLN 41 HG3 -0.03 0.22 0.11 -0.04 2.39 2.65 1apqA6 GLN 41 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 1apqA6 GLN 41 HE22 -0.02 -0.07 0.00 -0.04 7.69 7.57 1apqA6 PRO 42 HA -0.07 0.05 0.38 -0.51 4.44 4.29 1apqA6 PRO 42 HB2 -0.06 -0.04 -0.07 -0.04 2.28 2.07 1apqA6 PRO 42 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 1apqA6 PRO 42 HG2 -0.03 0.08 -0.10 -0.04 2.03 1.94 1apqA6 PRO 42 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1apqA6 PRO 42 HD2 -0.03 0.03 0.16 -0.04 3.68 3.80 1apqA6 PRO 42 HD3 -0.04 0.10 0.16 -0.04 3.65 3.84 1apqA6 GLN 43 H -0.11 0.10 0.11 -0.55 8.47 8.02 1apqA6 GLN 43 HA -0.15 0.14 0.37 -0.75 4.36 3.96 1apqA6 GLN 43 HB2 -0.20 0.25 0.17 -0.04 2.15 2.33 1apqA6 GLN 43 HB3 -0.22 -0.19 0.05 -0.04 2.02 1.62 1apqA6 GLN 43 HG2 -0.21 -0.00 -0.07 -0.04 2.40 2.08 1apqA6 GLN 43 HG3 -0.26 0.08 0.06 -0.04 2.39 2.23 1apqA6 GLN 43 HE21 -0.27 0.05 -0.06 -0.04 6.97 6.65 1apqA6 GLN 43 HE22 -0.77 -0.09 -0.16 -0.04 7.69 6.63 1apqA6 CYS 44 H -0.06 0.06 -0.36 -0.55 8.50 7.59 1apqA6 CYS 44 HA 0.10 0.11 0.82 -0.75 4.58 4.86 1apqA6 CYS 44 HB2 -0.03 -0.15 -0.14 -0.04 2.97 2.62 1apqA6 CYS 44 HB3 0.01 0.03 -0.04 -0.04 2.97 2.92 1apqA6 GLN 45 H -0.00 0.53 0.14 -0.55 8.47 8.59 1apqA6 GLN 45 HA 0.00 0.09 0.23 -0.75 4.36 3.93 1apqA6 GLN 45 HB2 -0.06 0.00 0.26 -0.04 2.15 2.31 1apqA6 GLN 45 HB3 -0.28 -0.11 0.20 -0.04 2.02 1.79 1apqA6 GLN 45 HG2 0.10 0.05 -0.04 -0.04 2.40 2.47 1apqA6 GLN 45 HG3 0.01 0.03 0.06 -0.04 2.39 2.44 1apqA6 GLN 45 HE21 -0.02 -0.03 0.09 -0.04 6.97 6.97 1apqA6 GLN 45 HE22 -0.01 0.17 0.01 -0.04 7.69 7.82 1apqA6 HIS 46 H -0.05 0.04 -0.15 -0.55 8.41 7.71 1apqA6 HIS 46 HA -0.08 0.16 0.75 -0.75 4.63 4.70 1apqA6 HIS 46 HB2 -0.06 0.04 0.27 -0.04 3.26 3.48 1apqA6 HIS 46 HB3 -0.08 0.01 0.02 -0.04 3.20 3.11 1apqA6 HIS 46 HD2 -0.13 0.11 -0.37 -0.04 6.97 6.53 1apqA6 HIS 46 HE1 -1.15 0.05 -0.07 -0.04 7.75 6.54 1apqA6 LEU 47 H 0.04 0.28 0.06 -0.55 8.37 8.21 1apqA6 LEU 47 HA -0.09 0.14 0.74 -0.75 4.35 4.38 1apqA6 LEU 47 HB2 -0.15 0.06 -0.02 -0.04 1.64 1.49 1apqA6 LEU 47 HB3 -0.05 0.12 -0.19 -0.04 1.64 1.48 1apqA6 LEU 47 HG 0.05 -0.08 -0.25 -0.04 1.64 1.32 1apqA6 LEU 47 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.74 1apqA6 LEU 47 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 1apqA6 CYS 48 H -0.19 0.17 0.10 -0.55 8.50 8.02 1apqA6 CYS 48 HA -0.17 0.09 0.74 -0.75 4.58 4.49 1apqA6 CYS 48 HB2 -0.19 -0.01 -0.10 -0.04 2.97 2.62 1apqA6 CYS 48 HB3 -0.15 -0.02 0.07 -0.04 2.97 2.83 1apqA6 HIS 49 H -0.28 0.34 0.24 -0.55 8.41 8.17 1apqA6 HIS 49 HA -0.29 0.13 0.46 -0.75 4.63 4.18 1apqA6 HIS 49 HB2 -2.68 -0.17 0.01 -0.04 3.26 0.39 1apqA6 HIS 49 HB3 -0.93 0.09 0.08 -0.04 3.20 2.40 1apqA6 HIS 49 HD2 -0.37 -0.12 -0.44 -0.04 6.97 6.00 1apqA6 HIS 49 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 1apqA6 ASN 50 H 0.01 0.26 0.21 -0.55 8.53 8.47 1apqA6 ASN 50 HA 0.23 0.16 1.04 -0.75 4.76 5.43 1apqA6 ASN 50 HB2 0.10 -0.03 0.06 -0.04 2.88 2.98 1apqA6 ASN 50 HB3 0.16 0.34 0.18 -0.04 2.79 3.42 1apqA6 ASN 50 HD21 0.01 0.09 -0.02 -0.04 7.03 7.07 1apqA6 ASN 50 HD22 -0.03 -0.09 -0.09 -0.04 7.74 7.49 1apqA6 TYR 51 H 0.47 0.86 0.17 -0.55 8.29 9.23 1apqA6 TYR 51 HA 0.14 0.07 0.41 -0.75 4.56 4.43 1apqA6 TYR 51 HB2 0.07 -0.09 0.15 -0.04 3.06 3.15 1apqA6 TYR 51 HB3 0.38 0.08 -0.21 -0.04 2.98 3.20 1apqA6 TYR 51 HD2 -0.03 -0.09 -0.38 -0.04 7.15 6.61 1apqA6 TYR 51 HE2 -0.10 0.00 -0.16 -0.04 6.85 6.55 1apqA6 VAL 52 H -0.13 0.12 0.12 -0.55 8.24 7.80 1apqA6 VAL 52 HA -0.08 0.00 0.50 -0.75 4.13 3.79 1apqA6 VAL 52 HB -0.15 0.04 0.08 -0.04 2.12 2.05 1apqA6 VAL 52 HG13 -0.05 -0.01 0.09 -0.04 0.97 0.96 1apqA6 VAL 52 HG23 -0.31 0.01 0.04 -0.04 0.95 0.66 1apqA6 GLY 53 H -0.09 0.15 0.16 -0.55 8.43 8.11 1apqA6 GLY 53 HA2 -0.07 -0.00 0.42 -0.51 4.01 3.85 1apqA6 GLY 53 HA3 -0.16 0.07 0.69 -0.51 4.01 4.10 1apqA6 GLY 54 H 0.07 0.32 -0.59 -0.55 8.43 7.68 1apqA6 GLY 54 HA2 0.18 0.04 0.34 -0.51 4.01 4.06 1apqA6 GLY 54 HA3 0.17 0.15 0.76 -0.51 4.01 4.58 1apqA6 TYR 55 H -0.00 0.36 0.05 -0.55 8.29 8.15 1apqA6 TYR 55 HA 0.23 -0.08 0.82 -0.75 4.56 4.78 1apqA6 TYR 55 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 1apqA6 TYR 55 HB3 0.07 -0.12 -0.07 -0.04 2.98 2.82 1apqA6 TYR 55 HD2 0.06 -0.00 -0.24 -0.04 7.15 6.92 1apqA6 TYR 55 HE2 0.06 0.12 -0.02 -0.04 6.85 6.97 1apqA6 PHE 56 H 0.03 0.43 0.16 -0.55 8.34 8.41 1apqA6 PHE 56 HA -0.31 0.21 0.88 -0.75 4.62 4.65 1apqA6 PHE 56 HB2 -0.30 0.10 0.04 -0.04 3.15 2.95 1apqA6 PHE 56 HB3 -1.10 0.01 -0.06 -0.04 3.06 1.87 1apqA6 PHE 56 HD2 -0.39 0.11 -0.20 -0.04 7.28 6.76 1apqA6 PHE 56 HE2 -0.18 0.10 -0.12 -0.04 7.38 7.13 1apqA6 PHE 56 HZ -0.22 0.01 -0.04 -0.04 7.32 7.03 1apqA6 CYS 57 H -0.47 0.03 0.14 -0.55 8.50 7.66 1apqA6 CYS 57 HA -0.12 -0.14 0.42 -0.75 4.58 3.98 1apqA6 CYS 57 HB2 0.05 0.19 0.30 -0.04 2.97 3.47 1apqA6 CYS 57 HB3 -0.01 0.08 0.19 -0.04 2.97 3.19 1apqA6 SER 58 H 0.03 0.75 0.33 -0.55 8.46 9.03 1apqA6 SER 58 HA 0.09 0.09 0.39 -0.75 4.49 4.31 1apqA6 SER 58 HB2 0.18 0.06 -0.09 -0.04 3.95 4.06 1apqA6 SER 58 HB3 0.20 0.04 -0.04 -0.04 3.93 4.08 1apqA6 CYS 59 H 0.10 0.26 0.13 -0.55 8.50 8.44 1apqA6 CYS 59 HA 0.12 0.03 0.77 -0.75 4.58 4.75 1apqA6 CYS 59 HB2 0.11 0.22 -0.35 -0.04 2.97 2.91 1apqA6 CYS 59 HB3 0.09 -0.02 -0.15 -0.04 2.97 2.85 1apqA6 ARG 60 H 0.73 0.07 0.08 -0.55 8.46 8.79 1apqA6 ARG 60 HA 0.06 0.10 0.53 -0.75 4.34 4.28 1apqA6 ARG 60 HB2 -0.30 -0.02 0.11 -0.04 1.90 1.65 1apqA6 ARG 60 HB3 -0.15 -0.04 0.07 -0.04 1.80 1.64 1apqA6 ARG 60 HG2 -0.09 -0.03 0.00 -0.04 1.67 1.52 1apqA6 ARG 60 HG3 0.08 0.18 -0.04 -0.04 1.67 1.86 1apqA6 ARG 60 HD2 -0.01 0.01 0.09 -0.04 3.22 3.27 1apqA6 ARG 60 HD3 -0.10 -0.02 0.03 -0.04 3.22 3.09 1apqA6 PRO 61 HA 0.11 0.10 0.38 -0.51 4.44 4.52 1apqA6 PRO 61 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 1apqA6 PRO 61 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1apqA6 PRO 61 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 1apqA6 PRO 61 HG3 0.06 0.06 0.12 -0.04 2.03 2.23 1apqA6 PRO 61 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 1apqA6 PRO 61 HD3 0.06 0.16 0.27 -0.04 3.65 4.10 1apqA6 GLY 62 H 0.07 0.14 0.11 -0.55 8.43 8.21 1apqA6 GLY 62 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1apqA6 GLY 62 HA3 -0.01 0.13 0.65 -0.51 4.01 4.27 1apqA6 TYR 63 H 0.35 0.53 -0.45 -0.55 8.29 8.18 1apqA6 TYR 63 HA 0.04 0.11 0.72 -0.75 4.56 4.68 1apqA6 TYR 63 HB2 0.17 0.05 -0.12 -0.04 3.06 3.12 1apqA6 TYR 63 HB3 0.04 -0.09 -0.31 -0.04 2.98 2.57 1apqA6 TYR 63 HD2 0.09 0.10 -0.32 -0.04 7.15 6.98 1apqA6 TYR 63 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 1apqA6 GLU 64 H 0.13 0.68 0.33 -0.55 8.60 9.19 1apqA6 GLU 64 HA 0.06 0.11 0.57 -0.75 4.29 4.28 1apqA6 GLU 64 HB2 0.04 -0.08 -0.07 -0.04 2.09 1.93 1apqA6 GLU 64 HB3 0.03 0.14 -0.04 -0.04 1.99 2.07 1apqA6 GLU 64 HG2 0.05 0.13 -0.10 -0.04 2.34 2.37 1apqA6 GLU 64 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 1apqA6 LEU 65 H 0.02 0.16 0.07 -0.55 8.37 8.08 1apqA6 LEU 65 HA -0.02 0.13 0.48 -0.75 4.35 4.19 1apqA6 LEU 65 HB2 0.00 -0.00 0.03 -0.04 1.64 1.64 1apqA6 LEU 65 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 1apqA6 LEU 65 HG 0.02 -0.09 -0.22 -0.04 1.64 1.31 1apqA6 LEU 65 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 1apqA6 LEU 65 HD23 -0.03 -0.03 -0.39 -0.04 0.89 0.40 1apqA6 GLN 66 H -0.01 0.48 0.34 -0.55 8.47 8.73 1apqA6 GLN 66 HA 0.00 0.22 0.77 -0.75 4.36 4.60 1apqA6 GLN 66 HB2 0.01 -0.06 0.15 -0.04 2.15 2.21 1apqA6 GLN 66 HB3 0.01 -0.04 0.19 -0.04 2.02 2.13 1apqA6 GLN 66 HG2 0.02 0.13 0.07 -0.04 2.40 2.58 1apqA6 GLN 66 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.36 1apqA6 GLN 66 HE21 0.03 0.46 -0.18 -0.04 6.97 7.24 1apqA6 GLN 66 HE22 0.02 -0.20 -0.13 -0.04 7.69 7.34 1apqA6 GLU 67 H 0.00 0.18 0.15 -0.55 8.60 8.39 1apqA6 GLU 67 HA -0.01 0.14 0.26 -0.75 4.29 3.93 1apqA6 GLU 67 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 1apqA6 GLU 67 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 1apqA6 GLU 67 HG2 0.00 -0.05 0.12 -0.04 2.34 2.37 1apqA6 GLU 67 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 1apqA6 ASP 68 H 0.00 -0.05 -0.66 -0.55 8.40 7.14 1apqA6 ASP 68 HA 0.04 0.13 0.47 -0.75 4.63 4.52 1apqA6 ASP 68 HB2 0.04 -0.24 0.11 -0.04 2.71 2.57 1apqA6 ASP 68 HB3 0.11 0.09 0.06 -0.04 2.70 2.93 1apqA6 ARG 69 H -0.05 0.52 -0.14 -0.55 8.46 8.24 1apqA6 ARG 69 HA -0.10 0.05 0.22 -0.75 4.34 3.75 1apqA6 ARG 69 HB2 -0.12 0.03 -0.37 -0.04 1.90 1.40 1apqA6 ARG 69 HB3 -0.33 0.10 0.21 -0.04 1.80 1.74 1apqA6 ARG 69 HG2 -0.11 0.09 0.13 -0.04 1.67 1.74 1apqA6 ARG 69 HG3 -0.07 -0.05 0.01 -0.04 1.67 1.52 1apqA6 ARG 69 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1apqA6 ARG 69 HD3 -0.13 0.01 0.04 -0.04 3.22 3.09 1apqA6 HIS 70 H -0.05 -0.16 -0.15 -0.55 8.41 7.50 1apqA6 HIS 70 HA 0.02 0.13 0.63 -0.75 4.63 4.66 1apqA6 HIS 70 HB2 0.01 -0.14 -0.04 -0.04 3.26 3.05 1apqA6 HIS 70 HB3 -0.01 0.16 0.14 -0.04 3.20 3.45 1apqA6 HIS 70 HD2 0.02 -0.10 -0.10 -0.04 6.97 6.75 1apqA6 HIS 70 HE1 0.11 -0.05 -0.00 -0.04 7.75 7.76 1apqA6 SER 71 H 0.08 0.05 0.08 -0.55 8.46 8.12 1apqA6 SER 71 HA -0.00 0.12 0.50 -0.75 4.49 4.35 1apqA6 SER 71 HB2 0.02 -0.13 0.16 -0.04 3.95 3.96 1apqA6 SER 71 HB3 0.02 0.10 0.01 -0.04 3.93 4.02 1apqA6 CYS 72 H -0.15 0.20 0.21 -0.55 8.50 8.21 1apqA6 CYS 72 HA -0.09 0.21 0.52 -0.75 4.58 4.47 1apqA6 CYS 72 HB2 -1.12 -0.00 0.17 -0.04 2.97 1.97 1apqA6 CYS 72 HB3 -0.60 0.01 -0.10 -0.04 2.97 2.23 1apqA6 GLN 73 H 0.06 0.70 0.31 -0.55 8.47 9.00 1apqA6 GLN 73 HA 0.26 0.22 0.84 -0.75 4.36 4.92 1apqA6 GLN 73 HB2 0.05 -0.02 -0.06 -0.04 2.15 2.08 1apqA6 GLN 73 HB3 0.07 0.01 0.03 -0.04 2.02 2.08 1apqA6 GLN 73 HG2 0.03 -0.03 -0.33 -0.04 2.40 2.03 1apqA6 GLN 73 HG3 0.04 0.02 -0.09 -0.04 2.39 2.31 1apqA6 GLN 73 HE21 0.08 -0.03 0.00 -0.04 6.97 6.98 1apqA6 GLN 73 HE22 0.08 0.04 -0.01 -0.04 7.69 7.77 1apqA6 ALA 74 H 0.04 0.19 0.05 -0.55 8.40 8.13 1apqA6 ALA 74 HA -0.23 0.26 0.63 -0.75 4.34 4.25 1apqA6 ALA 74 HB3 -0.39 0.02 0.13 -0.04 1.41 1.13 1apqA6 GLU 75 H -0.00 0.45 -0.14 -0.55 8.60 8.36 1apqA6 GLU 75 HA -0.02 0.17 0.42 -0.75 4.29 4.11 1apqA6 GLU 75 HB2 0.01 -0.01 -0.14 -0.04 2.09 1.91 1apqA6 GLU 75 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1apqA6 GLU 75 HG2 -0.01 0.10 -0.07 -0.04 2.34 2.32 1apqA6 GLU 75 HG3 -0.00 -0.12 -0.65 -0.04 2.34 1.52