============================================================================= 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 -0.881 -9.294 -0.527 -99.200 -91.000 HIS 27 0.900 -8.718 -2.580 5.257 -99.200 -91.000 TYR 29 0.840 -6.105 6.118 7.859 -99.200 -91.000 TYR 33 0.840 -4.279 5.264 -0.031 -99.200 -91.000 PHE 34 1.000 -7.121 0.739 7.535 -99.200 -91.000 TYR 41 0.840 1.181 -13.897 1.171 -99.200 -91.000 HIS 48 0.900 4.284 -0.029 -2.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA18 ALA 23 HA 0.01 -0.05 0.14 -0.75 4.34 3.69 1apqA18 ALA 23 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1apqA18 VAL 24 H 0.01 0.03 0.10 -0.55 8.24 7.83 1apqA18 VAL 24 HA 0.01 0.08 0.51 -0.75 4.13 3.98 1apqA18 VAL 24 HB 0.01 -0.02 0.05 -0.04 2.12 2.13 1apqA18 VAL 24 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 1apqA18 VAL 24 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1apqA18 ASP 25 H 0.02 0.09 0.11 -0.55 8.40 8.07 1apqA18 ASP 25 HA 0.05 0.21 0.50 -0.75 4.63 4.64 1apqA18 ASP 25 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 1apqA18 ASP 25 HB3 0.04 -0.07 0.19 -0.04 2.70 2.82 1apqA18 LEU 26 H 0.04 0.67 -0.24 -0.55 8.37 8.29 1apqA18 LEU 26 HA 0.03 0.12 0.64 -0.75 4.35 4.39 1apqA18 LEU 26 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1apqA18 LEU 26 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.55 1apqA18 LEU 26 HG 0.01 -0.04 -0.41 -0.04 1.64 1.16 1apqA18 LEU 26 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1apqA18 LEU 26 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 1apqA18 ASP 27 H 0.00 0.17 0.03 -0.55 8.40 8.05 1apqA18 ASP 27 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1apqA18 ASP 27 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 1apqA18 ASP 27 HB3 -0.04 0.05 0.17 -0.04 2.70 2.84 1apqA18 GLU 28 H 0.06 0.78 0.15 -0.55 8.60 9.04 1apqA18 GLU 28 HA 0.01 0.07 0.29 -0.75 4.29 3.89 1apqA18 GLU 28 HB2 0.26 -0.05 0.06 -0.04 2.09 2.31 1apqA18 GLU 28 HB3 0.14 0.03 -0.04 -0.04 1.99 2.09 1apqA18 GLU 28 HG2 0.09 0.13 0.04 -0.04 2.34 2.56 1apqA18 GLU 28 HG3 0.14 0.03 0.02 -0.04 2.34 2.48 1apqA18 CYS 29 H -0.32 0.11 -0.27 -0.55 8.50 7.47 1apqA18 CYS 29 HA -0.59 0.10 0.26 -0.75 4.58 3.60 1apqA18 CYS 29 HB2 -1.55 0.08 -0.08 -0.04 2.97 1.39 1apqA18 CYS 29 HB3 -0.50 -0.07 -0.08 -0.04 2.97 2.28 1apqA18 ALA 30 H -0.17 0.00 -0.28 -0.55 8.40 7.40 1apqA18 ALA 30 HA -0.11 0.08 0.34 -0.75 4.34 3.90 1apqA18 ALA 30 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1apqA18 SER 31 H -0.07 0.49 -0.27 -0.55 8.46 8.06 1apqA18 SER 31 HA -0.03 0.02 0.17 -0.75 4.49 3.90 1apqA18 SER 31 HB2 -0.02 0.10 0.06 -0.04 3.95 4.04 1apqA18 SER 31 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.78 1apqA18 ARG 32 H -0.07 0.53 -0.25 -0.55 8.46 8.12 1apqA18 ARG 32 HA -0.01 -0.05 0.49 -0.75 4.34 4.02 1apqA18 ARG 32 HB2 -0.06 0.11 0.13 -0.04 1.90 2.04 1apqA18 ARG 32 HB3 -0.00 -0.09 0.02 -0.04 1.80 1.69 1apqA18 ARG 32 HG2 -0.03 0.16 -0.07 -0.04 1.67 1.68 1apqA18 ARG 32 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 1apqA18 ARG 32 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1apqA18 ARG 32 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1apqA18 SER 33 H -0.06 0.38 -0.13 -0.55 8.46 8.10 1apqA18 SER 33 HA -0.02 -0.04 0.61 -0.75 4.49 4.27 1apqA18 SER 33 HB2 -0.06 0.04 0.24 -0.04 3.95 4.12 1apqA18 SER 33 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.88 1apqA18 LYS 34 H -0.02 0.63 0.39 -0.55 8.42 8.87 1apqA18 LYS 34 HA -0.01 -0.16 0.10 -0.75 4.32 3.49 1apqA18 LYS 34 HB2 -0.02 -0.07 -0.23 -0.04 1.87 1.50 1apqA18 LYS 34 HB3 -0.02 0.10 0.39 -0.04 1.79 2.21 1apqA18 LYS 34 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1apqA18 LYS 34 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.33 1apqA18 LYS 34 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.61 1apqA18 LYS 34 HD3 -0.01 0.02 -0.35 -0.04 1.68 1.30 1apqA18 LYS 34 HE2 -0.01 -0.05 -0.29 -0.04 2.99 2.59 1apqA18 LYS 34 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1apqA18 SER 35 H -0.01 0.13 0.13 -0.55 8.46 8.17 1apqA18 SER 35 HA -0.01 0.20 0.48 -0.75 4.49 4.40 1apqA18 SER 35 HB2 -0.00 -0.14 0.28 -0.04 3.95 4.05 1apqA18 SER 35 HB3 -0.00 -0.07 0.18 -0.04 3.93 3.99 1apqA18 GLY 36 H -0.01 0.74 -0.01 -0.55 8.43 8.60 1apqA18 GLY 36 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 1apqA18 GLY 36 HA3 -0.01 0.03 0.51 -0.51 4.01 4.03 1apqA18 GLU 37 H -0.00 0.61 -0.33 -0.55 8.60 8.33 1apqA18 GLU 37 HA -0.00 0.07 0.47 -0.75 4.29 4.07 1apqA18 GLU 37 HB2 -0.00 0.01 -0.06 -0.04 2.09 2.00 1apqA18 GLU 37 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1apqA18 GLU 37 HG2 -0.00 0.13 0.11 -0.04 2.34 2.54 1apqA18 GLU 37 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1apqA18 GLU 38 H -0.00 0.12 0.05 -0.55 8.60 8.22 1apqA18 GLU 38 HA -0.01 0.14 0.41 -0.75 4.29 4.08 1apqA18 GLU 38 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.22 1apqA18 GLU 38 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 1apqA18 GLU 38 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 1apqA18 GLU 38 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1apqA18 ASP 39 H -0.01 0.60 -0.20 -0.55 8.40 8.24 1apqA18 ASP 39 HA -0.00 0.19 0.75 -0.75 4.63 4.81 1apqA18 ASP 39 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1apqA18 ASP 39 HB3 -0.00 -0.02 -0.15 -0.04 2.70 2.49 1apqA18 PRO 40 HA -0.02 0.08 0.35 -0.51 4.44 4.35 1apqA18 PRO 40 HB2 -0.02 0.04 0.10 -0.04 2.28 2.37 1apqA18 PRO 40 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 1apqA18 PRO 40 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1apqA18 PRO 40 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.98 1apqA18 PRO 40 HD2 -0.00 0.19 -0.10 -0.04 3.68 3.72 1apqA18 PRO 40 HD3 -0.01 0.02 -0.32 -0.04 3.65 3.30 1apqA18 GLN 41 H -0.00 0.60 -0.00 -0.55 8.47 8.52 1apqA18 GLN 41 HA 0.01 0.06 0.28 -0.75 4.36 3.97 1apqA18 GLN 41 HB2 0.03 0.00 -0.05 -0.04 2.15 2.09 1apqA18 GLN 41 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1apqA18 GLN 41 HG2 -0.00 0.11 -0.17 -0.04 2.40 2.29 1apqA18 GLN 41 HG3 0.02 -0.07 -0.30 -0.04 2.39 2.00 1apqA18 GLN 41 HE21 -0.00 0.55 0.27 -0.04 6.97 7.74 1apqA18 GLN 41 HE22 0.01 -0.09 0.09 -0.04 7.69 7.66 1apqA18 PRO 42 HA 0.01 0.17 0.36 -0.51 4.44 4.47 1apqA18 PRO 42 HB2 0.13 -0.03 0.04 -0.04 2.28 2.38 1apqA18 PRO 42 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1apqA18 PRO 42 HG2 0.11 0.02 0.05 -0.04 2.03 2.17 1apqA18 PRO 42 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 1apqA18 PRO 42 HD2 0.04 0.05 0.10 -0.04 3.68 3.83 1apqA18 PRO 42 HD3 0.03 0.17 0.16 -0.04 3.65 3.97 1apqA18 GLN 43 H -0.00 0.63 0.15 -0.55 8.47 8.70 1apqA18 GLN 43 HA 0.09 0.00 0.32 -0.75 4.36 4.02 1apqA18 GLN 43 HB2 -0.04 0.03 0.05 -0.04 2.15 2.14 1apqA18 GLN 43 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1apqA18 GLN 43 HG2 -0.27 -0.05 -0.04 -0.04 2.40 2.00 1apqA18 GLN 43 HG3 -0.12 -0.02 -0.34 -0.04 2.39 1.87 1apqA18 GLN 43 HE21 0.19 0.05 0.11 -0.04 6.97 7.29 1apqA18 GLN 43 HE22 0.30 -0.02 0.01 -0.04 7.69 7.94 1apqA18 CYS 44 H -0.11 0.36 -0.13 -0.55 8.50 8.08 1apqA18 CYS 44 HA -0.72 0.13 0.40 -0.75 4.58 3.63 1apqA18 CYS 44 HB2 -0.08 -0.07 -0.24 -0.04 2.97 2.53 1apqA18 CYS 44 HB3 -0.11 -0.10 -0.04 -0.04 2.97 2.68 1apqA18 GLN 45 H -0.31 0.72 0.25 -0.55 8.47 8.59 1apqA18 GLN 45 HA -0.05 0.07 0.38 -0.75 4.36 4.01 1apqA18 GLN 45 HB2 -0.13 0.03 0.32 -0.04 2.15 2.33 1apqA18 GLN 45 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 1apqA18 GLN 45 HG2 -0.01 -0.16 0.17 -0.04 2.40 2.36 1apqA18 GLN 45 HG3 0.03 0.06 0.09 -0.04 2.39 2.53 1apqA18 GLN 45 HE21 0.11 0.03 -0.05 -0.04 6.97 7.02 1apqA18 GLN 45 HE22 0.04 0.00 0.01 -0.04 7.69 7.71 1apqA18 HIS 46 H -0.00 0.04 -0.14 -0.55 8.41 7.77 1apqA18 HIS 46 HA -0.11 0.19 0.82 -0.75 4.63 4.77 1apqA18 HIS 46 HB2 -0.07 0.15 0.32 -0.04 3.26 3.62 1apqA18 HIS 46 HB3 -0.10 -0.02 0.09 -0.04 3.20 3.12 1apqA18 HIS 46 HD2 -0.13 0.08 -0.48 -0.04 6.97 6.39 1apqA18 HIS 46 HE1 -0.83 0.07 -0.10 -0.04 7.75 6.85 1apqA18 LEU 47 H 0.03 0.46 0.20 -0.55 8.37 8.52 1apqA18 LEU 47 HA -0.09 0.19 0.58 -0.75 4.35 4.28 1apqA18 LEU 47 HB2 -0.15 -0.03 0.12 -0.04 1.64 1.53 1apqA18 LEU 47 HB3 -0.09 0.11 -0.22 -0.04 1.64 1.40 1apqA18 LEU 47 HG -0.13 0.02 -0.16 -0.04 1.64 1.33 1apqA18 LEU 47 HD13 -0.01 0.03 -0.38 -0.04 0.93 0.53 1apqA18 LEU 47 HD23 -0.29 0.01 -0.37 -0.04 0.89 0.20 1apqA18 CYS 48 H -0.19 0.24 0.15 -0.55 8.50 8.16 1apqA18 CYS 48 HA -0.08 0.18 0.79 -0.75 4.58 4.71 1apqA18 CYS 48 HB2 -0.14 -0.10 -0.19 -0.04 2.97 2.50 1apqA18 CYS 48 HB3 0.04 0.10 -0.17 -0.04 2.97 2.90 1apqA18 HIS 49 H -0.22 0.76 0.32 -0.55 8.41 8.73 1apqA18 HIS 49 HA -0.22 0.07 0.74 -0.75 4.63 4.46 1apqA18 HIS 49 HB2 -1.91 0.02 0.03 -0.04 3.26 1.36 1apqA18 HIS 49 HB3 -0.40 0.00 0.10 -0.04 3.20 2.86 1apqA18 HIS 49 HD2 -0.55 0.21 -0.23 -0.04 6.97 6.35 1apqA18 HIS 49 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 1apqA18 ASN 50 H 0.03 0.09 0.15 -0.55 8.53 8.25 1apqA18 ASN 50 HA 0.25 0.25 0.83 -0.75 4.76 5.33 1apqA18 ASN 50 HB2 0.11 -0.07 0.07 -0.04 2.88 2.94 1apqA18 ASN 50 HB3 0.15 0.08 0.15 -0.04 2.79 3.13 1apqA18 ASN 50 HD21 0.22 0.62 0.17 -0.04 7.03 8.00 1apqA18 ASN 50 HD22 0.12 0.16 0.01 -0.04 7.74 7.99 1apqA18 TYR 51 H 0.32 0.65 0.12 -0.55 8.29 8.82 1apqA18 TYR 51 HA 0.12 0.07 0.26 -0.75 4.56 4.26 1apqA18 TYR 51 HB2 0.11 -0.07 0.16 -0.04 3.06 3.22 1apqA18 TYR 51 HB3 0.39 0.25 -0.03 -0.04 2.98 3.54 1apqA18 TYR 51 HD2 0.10 0.02 -0.37 -0.04 7.15 6.85 1apqA18 TYR 51 HE2 -0.01 0.19 -0.27 -0.04 6.85 6.72 1apqA18 VAL 52 H -0.03 0.17 0.10 -0.55 8.24 7.93 1apqA18 VAL 52 HA -0.13 0.11 0.39 -0.75 4.13 3.75 1apqA18 VAL 52 HB -0.07 0.01 0.15 -0.04 2.12 2.17 1apqA18 VAL 52 HG13 -0.20 0.01 0.03 -0.04 0.97 0.76 1apqA18 VAL 52 HG23 -0.10 0.02 0.03 -0.04 0.95 0.86 1apqA18 GLY 53 H -1.86 0.04 -0.34 -0.55 8.43 5.73 1apqA18 GLY 53 HA2 -0.34 0.14 0.46 -0.51 4.01 3.76 1apqA18 GLY 53 HA3 -0.68 0.01 0.28 -0.51 4.01 3.11 1apqA18 GLY 54 H -0.21 0.42 -0.80 -0.55 8.43 7.29 1apqA18 GLY 54 HA2 0.03 0.04 0.41 -0.51 4.01 3.98 1apqA18 GLY 54 HA3 -0.09 0.07 0.48 -0.51 4.01 3.96 1apqA18 TYR 55 H -0.14 0.67 0.17 -0.55 8.29 8.45 1apqA18 TYR 55 HA 0.32 0.08 0.64 -0.75 4.56 4.85 1apqA18 TYR 55 HB2 0.02 0.02 -0.12 -0.04 3.06 2.95 1apqA18 TYR 55 HB3 0.07 -0.01 -0.17 -0.04 2.98 2.83 1apqA18 TYR 55 HD2 0.06 0.00 -0.30 -0.04 7.15 6.87 1apqA18 TYR 55 HE2 0.06 0.06 -0.08 -0.04 6.85 6.85 1apqA18 PHE 56 H 0.02 0.73 0.27 -0.55 8.34 8.81 1apqA18 PHE 56 HA -0.00 0.14 0.91 -0.75 4.62 4.91 1apqA18 PHE 56 HB2 -0.22 0.05 0.12 -0.04 3.15 3.05 1apqA18 PHE 56 HB3 -0.77 -0.05 -0.02 -0.04 3.06 2.18 1apqA18 PHE 56 HD2 -0.41 0.07 -0.18 -0.04 7.28 6.72 1apqA18 PHE 56 HE2 -0.42 0.06 -0.06 -0.04 7.38 6.91 1apqA18 PHE 56 HZ -0.42 -0.02 -0.03 -0.04 7.32 6.81 1apqA18 CYS 57 H 0.20 0.16 0.18 -0.55 8.50 8.50 1apqA18 CYS 57 HA 0.08 0.09 0.90 -0.75 4.58 4.89 1apqA18 CYS 57 HB2 0.10 0.07 0.11 -0.04 2.97 3.21 1apqA18 CYS 57 HB3 0.03 0.01 0.17 -0.04 2.97 3.14 1apqA18 SER 58 H 0.04 0.75 0.36 -0.55 8.46 9.07 1apqA18 SER 58 HA 0.11 0.01 0.37 -0.75 4.49 4.23 1apqA18 SER 58 HB2 0.15 -0.02 -0.25 -0.04 3.95 3.80 1apqA18 SER 58 HB3 0.20 -0.01 0.07 -0.04 3.93 4.15 1apqA18 CYS 59 H 0.08 0.27 0.12 -0.55 8.50 8.42 1apqA18 CYS 59 HA 0.11 0.06 0.80 -0.75 4.58 4.80 1apqA18 CYS 59 HB2 0.07 0.22 -0.33 -0.04 2.97 2.90 1apqA18 CYS 59 HB3 -0.11 -0.01 -0.12 -0.04 2.97 2.70 1apqA18 ARG 60 H 0.68 0.06 0.06 -0.55 8.46 8.71 1apqA18 ARG 60 HA 0.05 0.10 0.51 -0.75 4.34 4.26 1apqA18 ARG 60 HB2 -0.03 0.05 0.11 -0.04 1.90 1.98 1apqA18 ARG 60 HB3 -0.13 -0.03 0.09 -0.04 1.80 1.68 1apqA18 ARG 60 HG2 -0.04 -0.16 -0.06 -0.04 1.67 1.37 1apqA18 ARG 60 HG3 0.07 0.27 -0.19 -0.04 1.67 1.78 1apqA18 ARG 60 HD2 -0.49 0.00 -0.06 -0.04 3.22 2.63 1apqA18 ARG 60 HD3 -0.23 0.02 -0.02 -0.04 3.22 2.95 1apqA18 PRO 61 HA 0.10 0.08 0.41 -0.51 4.44 4.51 1apqA18 PRO 61 HB2 0.07 0.03 -0.00 -0.04 2.28 2.33 1apqA18 PRO 61 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1apqA18 PRO 61 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 1apqA18 PRO 61 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1apqA18 PRO 61 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1apqA18 PRO 61 HD3 0.04 0.13 0.22 -0.04 3.65 3.99 1apqA18 GLY 62 H 0.08 0.12 0.16 -0.55 8.43 8.24 1apqA18 GLY 62 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1apqA18 GLY 62 HA3 0.06 0.10 0.51 -0.51 4.01 4.17 1apqA18 TYR 63 H 0.24 0.36 -0.25 -0.55 8.29 8.09 1apqA18 TYR 63 HA 0.02 0.10 0.85 -0.75 4.56 4.78 1apqA18 TYR 63 HB2 0.15 0.10 -0.11 -0.04 3.06 3.16 1apqA18 TYR 63 HB3 -0.02 -0.10 -0.06 -0.04 2.98 2.75 1apqA18 TYR 63 HD2 0.07 0.05 -0.46 -0.04 7.15 6.77 1apqA18 TYR 63 HE2 0.06 -0.00 -0.10 -0.04 6.85 6.76 1apqA18 GLU 64 H 0.09 0.59 0.37 -0.55 8.60 9.11 1apqA18 GLU 64 HA 0.04 0.12 0.77 -0.75 4.29 4.47 1apqA18 GLU 64 HB2 0.01 -0.12 -0.03 -0.04 2.09 1.91 1apqA18 GLU 64 HB3 0.02 0.08 0.05 -0.04 1.99 2.09 1apqA18 GLU 64 HG2 0.01 -0.12 -0.50 -0.04 2.34 1.69 1apqA18 GLU 64 HG3 0.01 0.11 -0.12 -0.04 2.34 2.29 1apqA18 LEU 65 H 0.02 0.16 0.14 -0.55 8.37 8.14 1apqA18 LEU 65 HA -0.02 0.13 0.66 -0.75 4.35 4.36 1apqA18 LEU 65 HB2 0.03 0.02 0.10 -0.04 1.64 1.74 1apqA18 LEU 65 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 1apqA18 LEU 65 HG 0.01 -0.09 -0.20 -0.04 1.64 1.32 1apqA18 LEU 65 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 1apqA18 LEU 65 HD23 -0.02 -0.03 -0.44 -0.04 0.89 0.36 1apqA18 GLN 66 H 0.01 0.62 0.37 -0.55 8.47 8.93 1apqA18 GLN 66 HA 0.01 0.19 0.63 -0.75 4.36 4.44 1apqA18 GLN 66 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 1apqA18 GLN 66 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1apqA18 GLN 66 HG2 0.02 0.08 -0.20 -0.04 2.40 2.26 1apqA18 GLN 66 HG3 0.02 0.02 -0.15 -0.04 2.39 2.24 1apqA18 GLN 66 HE21 0.01 0.31 -0.21 -0.04 6.97 7.04 1apqA18 GLN 66 HE22 0.01 -0.18 -0.15 -0.04 7.69 7.32 1apqA18 GLU 67 H 0.02 0.19 0.10 -0.55 8.60 8.36 1apqA18 GLU 67 HA 0.02 0.11 0.45 -0.75 4.29 4.12 1apqA18 GLU 67 HB2 0.01 0.01 0.22 -0.04 2.09 2.29 1apqA18 GLU 67 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 1apqA18 GLU 67 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1apqA18 GLU 67 HG3 0.01 -0.04 0.08 -0.04 2.34 2.36 1apqA18 ASP 68 H 0.04 0.45 0.37 -0.55 8.40 8.71 1apqA18 ASP 68 HA 0.04 0.13 0.42 -0.75 4.63 4.46 1apqA18 ASP 68 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 1apqA18 ASP 68 HB3 0.03 0.19 0.00 -0.04 2.70 2.88 1apqA18 ARG 69 H 0.05 0.41 0.28 -0.55 8.46 8.65 1apqA18 ARG 69 HA 0.05 0.02 0.32 -0.75 4.34 3.98 1apqA18 ARG 69 HB2 0.08 -0.02 0.22 -0.04 1.90 2.14 1apqA18 ARG 69 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 1apqA18 ARG 69 HG2 0.06 -0.04 -0.25 -0.04 1.67 1.40 1apqA18 ARG 69 HG3 0.10 0.19 0.08 -0.04 1.67 1.99 1apqA18 ARG 69 HD2 0.07 -0.04 0.06 -0.04 3.22 3.27 1apqA18 ARG 69 HD3 0.07 0.03 0.04 -0.04 3.22 3.32 1apqA18 HIS 70 H 0.13 -0.16 -0.38 -0.55 8.41 7.45 1apqA18 HIS 70 HA 0.05 0.23 0.87 -0.75 4.63 5.02 1apqA18 HIS 70 HB2 0.04 0.16 -0.05 -0.04 3.26 3.37 1apqA18 HIS 70 HB3 0.03 -0.10 -0.01 -0.04 3.20 3.08 1apqA18 HIS 70 HD2 0.06 0.15 0.10 -0.04 6.97 7.23 1apqA18 HIS 70 HE1 0.02 -0.03 -0.11 -0.04 7.75 7.59 1apqA18 SER 71 H 0.10 -0.08 0.09 -0.55 8.46 8.03 1apqA18 SER 71 HA -0.02 0.14 0.75 -0.75 4.49 4.61 1apqA18 SER 71 HB2 0.07 -0.08 0.05 -0.04 3.95 3.95 1apqA18 SER 71 HB3 0.05 0.12 -0.00 -0.04 3.93 4.06 1apqA18 CYS 72 H -0.09 0.23 0.20 -0.55 8.50 8.29 1apqA18 CYS 72 HA -0.06 0.25 0.91 -0.75 4.58 4.92 1apqA18 CYS 72 HB2 -0.63 0.03 -0.05 -0.04 2.97 2.28 1apqA18 CYS 72 HB3 -0.24 0.03 -0.08 -0.04 2.97 2.63 1apqA18 GLN 73 H 0.05 0.63 0.36 -0.55 8.47 8.97 1apqA18 GLN 73 HA 0.17 0.22 0.56 -0.75 4.36 4.56 1apqA18 GLN 73 HB2 0.02 -0.05 -0.00 -0.04 2.15 2.08 1apqA18 GLN 73 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1apqA18 GLN 73 HG2 0.06 0.15 0.05 -0.04 2.40 2.61 1apqA18 GLN 73 HG3 0.04 -0.07 -0.41 -0.04 2.39 1.91 1apqA18 GLN 73 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 1apqA18 GLN 73 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1apqA18 ALA 74 H -0.07 0.20 0.07 -0.55 8.40 8.06 1apqA18 ALA 74 HA -0.61 0.28 0.76 -0.75 4.34 4.01 1apqA18 ALA 74 HB3 -0.49 0.02 0.18 -0.04 1.41 1.08 1apqA18 GLU 75 H -0.06 0.26 -0.87 -0.55 8.60 7.38 1apqA18 GLU 75 HA -0.04 0.11 0.11 -0.75 4.29 3.71 1apqA18 GLU 75 HB2 -0.02 0.00 0.00 -0.04 2.09 2.03 1apqA18 GLU 75 HB3 -0.05 0.19 0.10 -0.04 1.99 2.19 1apqA18 GLU 75 HG2 -0.02 -0.06 -0.18 -0.04 2.34 2.04 1apqA18 GLU 75 HG3 -0.02 0.03 -0.10 -0.04 2.34 2.21