============================================================================= 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 -1.012 -9.235 -0.507 -99.200 -91.000 HIS 27 0.900 -8.621 -2.103 6.040 -99.200 -91.000 TYR 29 0.840 -7.786 6.599 7.892 -99.200 -91.000 TYR 33 0.840 -3.509 5.195 0.836 -99.200 -91.000 PHE 34 1.000 -7.201 1.524 7.987 -99.200 -91.000 TYR 41 0.840 0.194 -13.925 0.819 -99.200 -91.000 HIS 48 0.900 4.234 2.129 1.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA10 ALA 23 HA 0.01 -0.09 0.14 -0.75 4.34 3.64 1apqA10 ALA 23 HB3 0.01 -0.03 0.02 -0.04 1.41 1.36 1apqA10 VAL 24 H -0.02 0.20 -0.00 -0.55 8.24 7.87 1apqA10 VAL 24 HA -0.01 0.04 0.64 -0.75 4.13 4.05 1apqA10 VAL 24 HB -0.02 0.03 0.24 -0.04 2.12 2.32 1apqA10 VAL 24 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.94 1apqA10 VAL 24 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1apqA10 ASP 25 H -0.01 0.61 -0.25 -0.55 8.40 8.20 1apqA10 ASP 25 HA -0.01 -0.03 0.26 -0.75 4.63 4.10 1apqA10 ASP 25 HB2 -0.01 0.05 0.17 -0.04 2.71 2.87 1apqA10 ASP 25 HB3 -0.02 0.14 0.13 -0.04 2.70 2.91 1apqA10 LEU 26 H -0.00 0.10 0.06 -0.55 8.37 7.99 1apqA10 LEU 26 HA 0.01 0.14 0.39 -0.75 4.35 4.13 1apqA10 LEU 26 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 1apqA10 LEU 26 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1apqA10 LEU 26 HG 0.01 0.00 0.03 -0.04 1.64 1.64 1apqA10 LEU 26 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1apqA10 LEU 26 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1apqA10 ASP 27 H -0.01 -0.02 -0.43 -0.55 8.40 7.40 1apqA10 ASP 27 HA -0.01 -0.03 0.32 -0.75 4.63 4.15 1apqA10 ASP 27 HB2 -0.02 0.00 0.03 -0.04 2.71 2.68 1apqA10 ASP 27 HB3 -0.03 0.09 -0.00 -0.04 2.70 2.72 1apqA10 GLU 28 H 0.02 0.16 0.27 -0.55 8.60 8.50 1apqA10 GLU 28 HA 0.00 0.32 0.40 -0.75 4.29 4.26 1apqA10 GLU 28 HB2 0.14 -0.13 0.15 -0.04 2.09 2.20 1apqA10 GLU 28 HB3 0.21 -0.01 -0.03 -0.04 1.99 2.12 1apqA10 GLU 28 HG2 0.07 0.11 0.18 -0.04 2.34 2.66 1apqA10 GLU 28 HG3 0.14 0.02 0.11 -0.04 2.34 2.57 1apqA10 CYS 29 H -0.15 0.10 -0.06 -0.55 8.50 7.84 1apqA10 CYS 29 HA -0.75 0.11 0.14 -0.75 4.58 3.32 1apqA10 CYS 29 HB2 -0.34 -0.02 -0.06 -0.04 2.97 2.51 1apqA10 CYS 29 HB3 -0.22 0.03 -0.13 -0.04 2.97 2.61 1apqA10 ALA 30 H -0.12 0.03 -0.46 -0.55 8.40 7.31 1apqA10 ALA 30 HA -0.09 -0.01 0.32 -0.75 4.34 3.81 1apqA10 ALA 30 HB3 -0.06 0.05 -0.01 -0.04 1.41 1.34 1apqA10 SER 31 H -0.10 0.49 -0.51 -0.55 8.46 7.79 1apqA10 SER 31 HA -0.05 0.04 0.39 -0.75 4.49 4.13 1apqA10 SER 31 HB2 -0.06 0.12 0.09 -0.04 3.95 4.06 1apqA10 SER 31 HB3 -0.03 -0.13 0.13 -0.04 3.93 3.86 1apqA10 ARG 32 H -0.14 0.50 -0.46 -0.55 8.46 7.81 1apqA10 ARG 32 HA -0.06 0.10 0.58 -0.75 4.34 4.20 1apqA10 ARG 32 HB2 -0.18 0.07 0.03 -0.04 1.90 1.78 1apqA10 ARG 32 HB3 -0.09 -0.06 0.11 -0.04 1.80 1.72 1apqA10 ARG 32 HG2 -0.06 0.02 -0.09 -0.04 1.67 1.51 1apqA10 ARG 32 HG3 -0.17 0.04 -0.06 -0.04 1.67 1.44 1apqA10 ARG 32 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.20 1apqA10 ARG 32 HD3 -0.13 -0.07 -0.01 -0.04 3.22 2.96 1apqA10 SER 33 H -0.07 0.56 -0.43 -0.55 8.46 7.97 1apqA10 SER 33 HA -0.05 0.04 0.26 -0.75 4.49 3.99 1apqA10 SER 33 HB2 -0.04 0.09 -0.12 -0.04 3.95 3.85 1apqA10 SER 33 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 1apqA10 LYS 34 H -0.08 0.07 -0.21 -0.55 8.42 7.65 1apqA10 LYS 34 HA -0.05 0.22 0.30 -0.75 4.32 4.04 1apqA10 LYS 34 HB2 -0.05 0.10 -0.18 -0.04 1.87 1.70 1apqA10 LYS 34 HB3 -0.09 -0.04 -0.14 -0.04 1.79 1.48 1apqA10 LYS 34 HG2 -0.11 0.03 -0.35 -0.04 1.46 0.98 1apqA10 LYS 34 HG3 -0.07 0.00 0.00 -0.04 1.46 1.35 1apqA10 LYS 34 HD2 -0.10 -0.07 -0.16 -0.04 1.69 1.33 1apqA10 LYS 34 HD3 -0.11 -0.16 -0.19 -0.04 1.68 1.17 1apqA10 LYS 34 HE2 -0.09 -0.10 0.06 -0.04 2.99 2.82 1apqA10 LYS 34 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1apqA10 SER 35 H -0.03 0.55 0.32 -0.55 8.46 8.75 1apqA10 SER 35 HA -0.02 0.12 0.52 -0.75 4.49 4.36 1apqA10 SER 35 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 1apqA10 SER 35 HB3 -0.03 -0.10 0.20 -0.04 3.93 3.96 1apqA10 GLY 36 H 0.01 0.63 0.22 -0.55 8.43 8.74 1apqA10 GLY 36 HA2 -0.00 0.13 0.48 -0.51 4.01 4.11 1apqA10 GLY 36 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 1apqA10 GLU 37 H -0.00 0.62 -0.35 -0.55 8.60 8.32 1apqA10 GLU 37 HA -0.01 -0.07 0.21 -0.75 4.29 3.66 1apqA10 GLU 37 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1apqA10 GLU 37 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.93 1apqA10 GLU 37 HG2 -0.02 0.25 0.10 -0.04 2.34 2.63 1apqA10 GLU 37 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1apqA10 GLU 38 H 0.04 0.05 0.17 -0.55 8.60 8.31 1apqA10 GLU 38 HA 0.04 -0.02 0.38 -0.75 4.29 3.93 1apqA10 GLU 38 HB2 0.04 0.09 0.08 -0.04 2.09 2.25 1apqA10 GLU 38 HB3 0.06 -0.03 0.20 -0.04 1.99 2.17 1apqA10 GLU 38 HG2 0.03 -0.04 -0.09 -0.04 2.34 2.20 1apqA10 GLU 38 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 1apqA10 ASP 39 H 0.01 0.41 -0.21 -0.55 8.40 8.06 1apqA10 ASP 39 HA 0.01 0.09 0.69 -0.75 4.63 4.66 1apqA10 ASP 39 HB2 0.01 0.10 -0.22 -0.04 2.71 2.56 1apqA10 ASP 39 HB3 0.01 -0.07 -0.19 -0.04 2.70 2.40 1apqA10 PRO 40 HA 0.00 -0.06 0.48 -0.51 4.44 4.34 1apqA10 PRO 40 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1apqA10 PRO 40 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 1apqA10 PRO 40 HG2 0.01 0.03 0.02 -0.04 2.03 2.06 1apqA10 PRO 40 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1apqA10 PRO 40 HD2 0.01 0.13 0.11 -0.04 3.68 3.90 1apqA10 PRO 40 HD3 0.02 0.13 -0.27 -0.04 3.65 3.48 1apqA10 GLN 41 H 0.03 0.14 0.27 -0.55 8.47 8.36 1apqA10 GLN 41 HA 0.02 0.10 0.54 -0.75 4.36 4.27 1apqA10 GLN 41 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 1apqA10 GLN 41 HB3 0.01 0.21 -0.15 -0.04 2.02 2.04 1apqA10 GLN 41 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1apqA10 GLN 41 HG3 -0.00 -0.00 -0.09 -0.04 2.39 2.25 1apqA10 GLN 41 HE21 0.00 0.58 0.04 -0.04 6.97 7.55 1apqA10 GLN 41 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.56 1apqA10 PRO 42 HA 0.33 0.02 0.49 -0.51 4.44 4.77 1apqA10 PRO 42 HB2 0.09 0.05 0.20 -0.04 2.28 2.59 1apqA10 PRO 42 HB3 0.13 -0.02 0.11 -0.04 2.02 2.19 1apqA10 PRO 42 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 1apqA10 PRO 42 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1apqA10 PRO 42 HD2 0.02 0.17 0.14 -0.04 3.68 3.96 1apqA10 PRO 42 HD3 0.04 0.09 0.13 -0.04 3.65 3.87 1apqA10 GLN 43 H 0.02 0.67 -0.49 -0.55 8.47 8.12 1apqA10 GLN 43 HA -0.26 0.05 0.51 -0.75 4.36 3.90 1apqA10 GLN 43 HB2 -0.08 0.08 -0.27 -0.04 2.15 1.84 1apqA10 GLN 43 HB3 -0.04 -0.03 -0.18 -0.04 2.02 1.72 1apqA10 GLN 43 HG2 -0.06 0.07 -0.25 -0.04 2.40 2.12 1apqA10 GLN 43 HG3 -0.09 -0.09 0.03 -0.04 2.39 2.19 1apqA10 GLN 43 HE21 -0.03 -0.07 -0.10 -0.04 6.97 6.73 1apqA10 GLN 43 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50 1apqA10 CYS 44 H -0.07 0.14 0.02 -0.55 8.50 8.05 1apqA10 CYS 44 HA 0.08 0.11 0.43 -0.75 4.58 4.45 1apqA10 CYS 44 HB2 -0.03 -0.01 0.05 -0.04 2.97 2.94 1apqA10 CYS 44 HB3 0.05 0.03 -0.04 -0.04 2.97 2.97 1apqA10 GLN 45 H 0.01 0.63 0.43 -0.55 8.47 8.99 1apqA10 GLN 45 HA 0.00 0.03 0.34 -0.75 4.36 3.98 1apqA10 GLN 45 HB2 -0.06 0.07 0.39 -0.04 2.15 2.51 1apqA10 GLN 45 HB3 -0.24 -0.13 0.21 -0.04 2.02 1.82 1apqA10 GLN 45 HG2 0.06 -0.07 -0.19 -0.04 2.40 2.16 1apqA10 GLN 45 HG3 -0.01 0.17 0.10 -0.04 2.39 2.61 1apqA10 GLN 45 HE21 0.02 -0.15 0.04 -0.04 6.97 6.84 1apqA10 GLN 45 HE22 -0.07 0.51 0.20 -0.04 7.69 8.29 1apqA10 HIS 46 H 0.00 0.10 -0.04 -0.55 8.41 7.92 1apqA10 HIS 46 HA -0.09 0.12 0.54 -0.75 4.63 4.45 1apqA10 HIS 46 HB2 -0.06 0.13 0.30 -0.04 3.26 3.59 1apqA10 HIS 46 HB3 -0.09 0.01 -0.01 -0.04 3.20 3.07 1apqA10 HIS 46 HD2 -0.14 0.05 -0.37 -0.04 6.97 6.46 1apqA10 HIS 46 HE1 -1.12 0.06 -0.14 -0.04 7.75 6.51 1apqA10 LEU 47 H 0.07 0.36 0.15 -0.55 8.37 8.41 1apqA10 LEU 47 HA -0.06 0.20 0.51 -0.75 4.35 4.25 1apqA10 LEU 47 HB2 -0.12 -0.03 0.13 -0.04 1.64 1.58 1apqA10 LEU 47 HB3 -0.06 0.13 -0.16 -0.04 1.64 1.50 1apqA10 LEU 47 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 1apqA10 LEU 47 HD13 0.01 0.02 -0.42 -0.04 0.93 0.51 1apqA10 LEU 47 HD23 -0.16 0.00 -0.38 -0.04 0.89 0.31 1apqA10 CYS 48 H -0.16 0.31 0.18 -0.55 8.50 8.27 1apqA10 CYS 48 HA -0.06 0.11 0.78 -0.75 4.58 4.65 1apqA10 CYS 48 HB2 -0.10 -0.09 -0.21 -0.04 2.97 2.53 1apqA10 CYS 48 HB3 0.07 0.07 -0.12 -0.04 2.97 2.94 1apqA10 HIS 49 H -0.21 0.81 0.35 -0.55 8.41 8.82 1apqA10 HIS 49 HA -0.25 0.10 0.84 -0.75 4.63 4.56 1apqA10 HIS 49 HB2 -2.33 -0.01 0.15 -0.04 3.26 1.03 1apqA10 HIS 49 HB3 -0.59 0.04 0.05 -0.04 3.20 2.66 1apqA10 HIS 49 HD2 -0.36 0.16 -0.23 -0.04 6.97 6.50 1apqA10 HIS 49 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 1apqA10 ASN 50 H -0.02 0.17 0.20 -0.55 8.53 8.33 1apqA10 ASN 50 HA 0.22 0.17 0.98 -0.75 4.76 5.37 1apqA10 ASN 50 HB2 0.05 -0.01 0.16 -0.04 2.88 3.05 1apqA10 ASN 50 HB3 0.10 0.11 0.15 -0.04 2.79 3.11 1apqA10 ASN 50 HD21 0.01 0.11 0.05 -0.04 7.03 7.15 1apqA10 ASN 50 HD22 -0.03 -0.12 -0.01 -0.04 7.74 7.53 1apqA10 TYR 51 H 0.40 0.81 0.28 -0.55 8.29 9.22 1apqA10 TYR 51 HA 0.09 0.06 0.50 -0.75 4.56 4.46 1apqA10 TYR 51 HB2 0.16 -0.08 0.12 -0.04 3.06 3.22 1apqA10 TYR 51 HB3 0.26 0.07 -0.40 -0.04 2.98 2.88 1apqA10 TYR 51 HD2 0.15 -0.06 -0.29 -0.04 7.15 6.91 1apqA10 TYR 51 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.62 1apqA10 VAL 52 H -0.06 0.13 0.12 -0.55 8.24 7.88 1apqA10 VAL 52 HA -0.14 0.04 0.48 -0.75 4.13 3.75 1apqA10 VAL 52 HB -0.08 0.01 0.15 -0.04 2.12 2.17 1apqA10 VAL 52 HG13 -0.18 0.01 0.03 -0.04 0.97 0.79 1apqA10 VAL 52 HG23 -0.10 0.02 0.02 -0.04 0.95 0.84 1apqA10 GLY 53 H -0.16 0.14 0.18 -0.55 8.43 8.04 1apqA10 GLY 53 HA2 -0.12 0.00 0.40 -0.51 4.01 3.77 1apqA10 GLY 53 HA3 -0.27 0.15 0.64 -0.51 4.01 4.02 1apqA10 GLY 54 H -0.16 0.54 -0.47 -0.55 8.43 7.79 1apqA10 GLY 54 HA2 0.12 -0.02 0.36 -0.51 4.01 3.96 1apqA10 GLY 54 HA3 0.05 0.12 0.77 -0.51 4.01 4.45 1apqA10 TYR 55 H -0.03 0.36 0.15 -0.55 8.29 8.21 1apqA10 TYR 55 HA 0.28 0.13 0.76 -0.75 4.56 4.98 1apqA10 TYR 55 HB2 0.01 0.04 -0.01 -0.04 3.06 3.06 1apqA10 TYR 55 HB3 0.08 -0.06 -0.09 -0.04 2.98 2.87 1apqA10 TYR 55 HD2 0.06 -0.03 -0.32 -0.04 7.15 6.82 1apqA10 TYR 55 HE2 0.05 0.03 -0.08 -0.04 6.85 6.80 1apqA10 PHE 56 H -0.10 0.72 0.37 -0.55 8.34 8.78 1apqA10 PHE 56 HA 0.00 0.12 0.69 -0.75 4.62 4.68 1apqA10 PHE 56 HB2 -0.12 0.05 0.13 -0.04 3.15 3.17 1apqA10 PHE 56 HB3 -0.29 0.04 -0.01 -0.04 3.06 2.77 1apqA10 PHE 56 HD2 -0.73 0.06 -0.16 -0.04 7.28 6.40 1apqA10 PHE 56 HE2 -0.67 -0.00 -0.10 -0.04 7.38 6.56 1apqA10 PHE 56 HZ -0.35 -0.01 -0.05 -0.04 7.32 6.87 1apqA10 CYS 57 H 0.24 0.17 0.18 -0.55 8.50 8.54 1apqA10 CYS 57 HA 0.13 0.04 0.84 -0.75 4.58 4.84 1apqA10 CYS 57 HB2 0.18 0.14 0.13 -0.04 2.97 3.38 1apqA10 CYS 57 HB3 0.12 0.08 0.20 -0.04 2.97 3.33 1apqA10 SER 58 H 0.08 0.73 0.37 -0.55 8.46 9.10 1apqA10 SER 58 HA 0.12 0.06 0.42 -0.75 4.49 4.34 1apqA10 SER 58 HB2 0.12 -0.03 -0.22 -0.04 3.95 3.78 1apqA10 SER 58 HB3 0.18 -0.01 0.08 -0.04 3.93 4.14 1apqA10 CYS 59 H 0.11 0.25 0.11 -0.55 8.50 8.42 1apqA10 CYS 59 HA 0.18 0.05 0.80 -0.75 4.58 4.86 1apqA10 CYS 59 HB2 0.14 0.20 -0.26 -0.04 2.97 3.01 1apqA10 CYS 59 HB3 0.16 -0.04 -0.08 -0.04 2.97 2.97 1apqA10 ARG 60 H 0.65 0.05 0.05 -0.55 8.46 8.65 1apqA10 ARG 60 HA 0.05 0.11 0.47 -0.75 4.34 4.21 1apqA10 ARG 60 HB2 -0.22 -0.03 -0.00 -0.04 1.90 1.60 1apqA10 ARG 60 HB3 -0.01 0.09 0.05 -0.04 1.80 1.90 1apqA10 ARG 60 HG2 -0.15 0.05 -0.02 -0.04 1.67 1.50 1apqA10 ARG 60 HG3 -0.26 -0.13 -0.04 -0.04 1.67 1.20 1apqA10 ARG 60 HD2 -1.23 -0.04 -0.04 -0.04 3.22 1.87 1apqA10 ARG 60 HD3 -0.35 0.03 -0.03 -0.04 3.22 2.84 1apqA10 PRO 61 HA 0.10 0.07 0.43 -0.51 4.44 4.53 1apqA10 PRO 61 HB2 0.05 0.04 -0.01 -0.04 2.28 2.31 1apqA10 PRO 61 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1apqA10 PRO 61 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1apqA10 PRO 61 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1apqA10 PRO 61 HD2 0.07 0.10 0.18 -0.04 3.68 3.98 1apqA10 PRO 61 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 1apqA10 GLY 62 H 0.05 0.12 0.17 -0.55 8.43 8.22 1apqA10 GLY 62 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 1apqA10 GLY 62 HA3 -0.16 0.10 0.54 -0.51 4.01 3.98 1apqA10 TYR 63 H 0.21 0.33 -0.06 -0.55 8.29 8.21 1apqA10 TYR 63 HA 0.05 0.05 0.71 -0.75 4.56 4.62 1apqA10 TYR 63 HB2 0.20 0.01 -0.14 -0.04 3.06 3.09 1apqA10 TYR 63 HB3 0.08 -0.07 -0.12 -0.04 2.98 2.83 1apqA10 TYR 63 HD2 0.10 -0.02 -0.49 -0.04 7.15 6.69 1apqA10 TYR 63 HE2 0.03 0.00 -0.09 -0.04 6.85 6.76 1apqA10 GLU 64 H 0.14 0.69 0.41 -0.55 8.60 9.30 1apqA10 GLU 64 HA 0.07 0.11 0.80 -0.75 4.29 4.51 1apqA10 GLU 64 HB2 0.05 -0.03 -0.11 -0.04 2.09 1.95 1apqA10 GLU 64 HB3 0.04 0.17 0.04 -0.04 1.99 2.20 1apqA10 GLU 64 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1apqA10 GLU 64 HG3 0.02 0.27 -0.04 -0.04 2.34 2.55 1apqA10 LEU 65 H 0.03 0.14 0.13 -0.55 8.37 8.13 1apqA10 LEU 65 HA -0.02 0.19 0.70 -0.75 4.35 4.46 1apqA10 LEU 65 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 1apqA10 LEU 65 HB3 -0.01 0.04 -0.11 -0.04 1.64 1.52 1apqA10 LEU 65 HG 0.03 -0.09 -0.23 -0.04 1.64 1.31 1apqA10 LEU 65 HD13 0.05 0.01 -0.22 -0.04 0.93 0.73 1apqA10 LEU 65 HD23 -0.00 -0.02 -0.56 -0.04 0.89 0.27 1apqA10 GLN 66 H -0.02 0.56 0.30 -0.55 8.47 8.76 1apqA10 GLN 66 HA -0.01 0.24 0.65 -0.75 4.36 4.49 1apqA10 GLN 66 HB2 -0.01 -0.11 0.10 -0.04 2.15 2.09 1apqA10 GLN 66 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 1apqA10 GLN 66 HG2 -0.01 0.12 -0.11 -0.04 2.40 2.37 1apqA10 GLN 66 HG3 0.00 -0.01 -0.09 -0.04 2.39 2.25 1apqA10 GLN 66 HE21 0.01 0.24 -0.28 -0.04 6.97 6.90 1apqA10 GLN 66 HE22 0.02 0.68 -0.26 -0.04 7.69 8.09 1apqA10 GLU 67 H -0.02 0.19 0.14 -0.55 8.60 8.37 1apqA10 GLU 67 HA -0.03 0.14 0.26 -0.75 4.29 3.90 1apqA10 GLU 67 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1apqA10 GLU 67 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 1apqA10 GLU 67 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1apqA10 GLU 67 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 1apqA10 ASP 68 H -0.05 -0.01 -0.45 -0.55 8.40 7.34 1apqA10 ASP 68 HA -0.13 0.18 0.52 -0.75 4.63 4.45 1apqA10 ASP 68 HB2 -0.04 0.09 0.08 -0.04 2.71 2.80 1apqA10 ASP 68 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1apqA10 ARG 69 H -0.11 0.55 -0.28 -0.55 8.46 8.07 1apqA10 ARG 69 HA -0.06 0.06 0.19 -0.75 4.34 3.77 1apqA10 ARG 69 HB2 -0.21 0.15 -0.20 -0.04 1.90 1.59 1apqA10 ARG 69 HB3 -0.06 -0.06 0.20 -0.04 1.80 1.85 1apqA10 ARG 69 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1apqA10 ARG 69 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1apqA10 ARG 69 HD2 -0.07 0.07 -0.16 -0.04 3.22 3.03 1apqA10 ARG 69 HD3 -0.08 0.09 -0.17 -0.04 3.22 3.01 1apqA10 HIS 70 H -0.08 -0.18 -0.36 -0.55 8.41 7.25 1apqA10 HIS 70 HA 0.03 0.16 0.76 -0.75 4.63 4.83 1apqA10 HIS 70 HB2 0.01 0.02 -0.00 -0.04 3.26 3.25 1apqA10 HIS 70 HB3 0.02 -0.07 -0.50 -0.04 3.20 2.60 1apqA10 HIS 70 HD2 0.09 0.05 -0.18 -0.04 6.97 6.89 1apqA10 HIS 70 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1apqA10 SER 71 H 0.04 -0.14 0.11 -0.55 8.46 7.92 1apqA10 SER 71 HA -0.02 0.16 0.73 -0.75 4.49 4.61 1apqA10 SER 71 HB2 0.00 -0.12 0.14 -0.04 3.95 3.93 1apqA10 SER 71 HB3 -0.01 0.11 0.07 -0.04 3.93 4.06 1apqA10 CYS 72 H -0.15 0.22 0.26 -0.55 8.50 8.28 1apqA10 CYS 72 HA -0.11 0.29 0.80 -0.75 4.58 4.81 1apqA10 CYS 72 HB2 -1.14 -0.01 0.04 -0.04 2.97 1.82 1apqA10 CYS 72 HB3 -0.52 0.02 -0.10 -0.04 2.97 2.33 1apqA10 GLN 73 H 0.04 0.67 0.35 -0.55 8.47 8.99 1apqA10 GLN 73 HA 0.21 0.15 0.49 -0.75 4.36 4.46 1apqA10 GLN 73 HB2 0.08 -0.03 0.06 -0.04 2.15 2.22 1apqA10 GLN 73 HB3 0.06 0.12 0.02 -0.04 2.02 2.18 1apqA10 GLN 73 HG2 0.02 -0.04 -0.25 -0.04 2.40 2.10 1apqA10 GLN 73 HG3 0.04 -0.02 -0.19 -0.04 2.39 2.18 1apqA10 GLN 73 HE21 0.02 -0.15 -0.19 -0.04 6.97 6.61 1apqA10 GLN 73 HE22 0.02 0.03 -0.08 -0.04 7.69 7.61 1apqA10 ALA 74 H 0.16 0.21 0.10 -0.55 8.40 8.33 1apqA10 ALA 74 HA -0.08 0.27 0.72 -0.75 4.34 4.49 1apqA10 ALA 74 HB3 -0.13 0.02 0.20 -0.04 1.41 1.46 1apqA10 GLU 75 H 0.06 0.53 0.16 -0.55 8.60 8.80 1apqA10 GLU 75 HA 0.02 0.03 0.10 -0.75 4.29 3.69 1apqA10 GLU 75 HB2 0.00 0.16 0.32 -0.04 2.09 2.53 1apqA10 GLU 75 HB3 0.00 -0.02 0.05 -0.04 1.99 1.99 1apqA10 GLU 75 HG2 -0.02 0.05 -0.46 -0.04 2.34 1.87 1apqA10 GLU 75 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24