============================================================================= 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 -1.397 -9.126 -0.348 -99.200 -91.000 HIS 27 0.900 -8.650 -2.222 6.526 -99.200 -91.000 TYR 29 0.840 -7.103 6.405 7.798 -99.200 -91.000 TYR 33 0.840 -4.480 4.188 0.213 -99.200 -91.000 PHE 34 1.000 -7.160 1.385 8.400 -99.200 -91.000 TYR 41 0.840 0.616 -13.248 0.056 -99.200 -91.000 HIS 48 0.900 2.834 2.015 0.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA13 ALA 23 HA -0.00 0.01 0.31 -0.75 4.34 3.90 1apqA13 ALA 23 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1apqA13 VAL 24 H 0.01 0.19 0.06 -0.55 8.24 7.95 1apqA13 VAL 24 HA 0.01 0.01 0.37 -0.75 4.13 3.76 1apqA13 VAL 24 HB 0.00 0.12 0.20 -0.04 2.12 2.39 1apqA13 VAL 24 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1apqA13 VAL 24 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1apqA13 ASP 25 H -0.00 0.69 -0.29 -0.55 8.40 8.26 1apqA13 ASP 25 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1apqA13 ASP 25 HB2 -0.01 -0.11 0.07 -0.04 2.71 2.63 1apqA13 ASP 25 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1apqA13 LEU 26 H 0.00 0.12 0.09 -0.55 8.37 8.04 1apqA13 LEU 26 HA 0.02 0.15 0.18 -0.75 4.35 3.94 1apqA13 LEU 26 HB2 0.02 0.01 0.13 -0.04 1.64 1.75 1apqA13 LEU 26 HB3 0.01 0.02 0.11 -0.04 1.64 1.75 1apqA13 LEU 26 HG 0.01 0.02 0.01 -0.04 1.64 1.63 1apqA13 LEU 26 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1apqA13 LEU 26 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 1apqA13 ASP 27 H -0.01 0.13 -0.79 -0.55 8.40 7.18 1apqA13 ASP 27 HA -0.03 0.06 0.54 -0.75 4.63 4.45 1apqA13 ASP 27 HB2 -0.04 -0.00 0.01 -0.04 2.71 2.64 1apqA13 ASP 27 HB3 -0.05 0.13 0.03 -0.04 2.70 2.77 1apqA13 GLU 28 H 0.03 0.61 0.10 -0.55 8.60 8.79 1apqA13 GLU 28 HA 0.08 0.09 0.21 -0.75 4.29 3.91 1apqA13 GLU 28 HB2 0.26 -0.03 0.07 -0.04 2.09 2.35 1apqA13 GLU 28 HB3 0.36 0.07 -0.04 -0.04 1.99 2.34 1apqA13 GLU 28 HG2 0.10 0.01 -0.00 -0.04 2.34 2.41 1apqA13 GLU 28 HG3 0.09 0.17 0.11 -0.04 2.34 2.67 1apqA13 CYS 29 H -0.28 0.07 -0.32 -0.55 8.50 7.42 1apqA13 CYS 29 HA -1.42 0.10 0.22 -0.75 4.58 2.72 1apqA13 CYS 29 HB2 -0.58 -0.05 -0.11 -0.04 2.97 2.18 1apqA13 CYS 29 HB3 -0.31 0.00 -0.08 -0.04 2.97 2.54 1apqA13 ALA 30 H -0.15 0.36 -0.38 -0.55 8.40 7.69 1apqA13 ALA 30 HA -0.08 0.07 0.44 -0.75 4.34 4.02 1apqA13 ALA 30 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.32 1apqA13 SER 31 H -0.02 0.36 -0.31 -0.55 8.46 7.94 1apqA13 SER 31 HA 0.01 0.07 0.85 -0.75 4.49 4.66 1apqA13 SER 31 HB2 0.04 -0.01 -0.09 -0.04 3.95 3.85 1apqA13 SER 31 HB3 0.03 -0.12 -0.01 -0.04 3.93 3.78 1apqA13 ARG 32 H 0.08 0.58 0.01 -0.55 8.46 8.57 1apqA13 ARG 32 HA 0.08 0.09 0.43 -0.75 4.34 4.19 1apqA13 ARG 32 HB2 0.32 0.07 0.06 -0.04 1.90 2.31 1apqA13 ARG 32 HB3 0.16 -0.02 0.12 -0.04 1.80 2.02 1apqA13 ARG 32 HG2 0.12 -0.04 -0.07 -0.04 1.67 1.63 1apqA13 ARG 32 HG3 0.25 -0.01 -0.02 -0.04 1.67 1.85 1apqA13 ARG 32 HD2 0.12 0.24 -0.00 -0.04 3.22 3.54 1apqA13 ARG 32 HD3 0.06 0.06 -0.09 -0.04 3.22 3.22 1apqA13 SER 33 H 0.04 0.61 -0.60 -0.55 8.46 7.96 1apqA13 SER 33 HA 0.04 0.07 0.40 -0.75 4.49 4.25 1apqA13 SER 33 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1apqA13 SER 33 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 1apqA13 LYS 34 H 0.05 0.59 -0.05 -0.55 8.42 8.47 1apqA13 LYS 34 HA 0.02 0.09 0.68 -0.75 4.32 4.36 1apqA13 LYS 34 HB2 0.03 0.03 -0.15 -0.04 1.87 1.73 1apqA13 LYS 34 HB3 0.02 0.02 -0.11 -0.04 1.79 1.67 1apqA13 LYS 34 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 1apqA13 LYS 34 HG3 0.03 -0.06 -0.57 -0.04 1.46 0.82 1apqA13 LYS 34 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1apqA13 LYS 34 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 1apqA13 LYS 34 HE2 0.01 0.18 -0.16 -0.04 2.99 2.98 1apqA13 LYS 34 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.80 1apqA13 SER 35 H 0.01 0.17 0.05 -0.55 8.46 8.15 1apqA13 SER 35 HA 0.00 0.14 0.37 -0.75 4.49 4.25 1apqA13 SER 35 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 1apqA13 SER 35 HB3 -0.00 0.02 0.17 -0.04 3.93 4.07 1apqA13 GLY 36 H 0.00 0.72 -0.08 -0.55 8.43 8.52 1apqA13 GLY 36 HA2 -0.02 0.25 0.34 -0.51 4.01 4.07 1apqA13 GLY 36 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 1apqA13 GLU 37 H -0.01 0.58 -0.54 -0.55 8.60 8.09 1apqA13 GLU 37 HA -0.00 -0.05 0.33 -0.75 4.29 3.82 1apqA13 GLU 37 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 1apqA13 GLU 37 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1apqA13 GLU 37 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1apqA13 GLU 37 HG3 -0.00 0.20 0.10 -0.04 2.34 2.60 1apqA13 GLU 38 H -0.00 0.08 0.19 -0.55 8.60 8.32 1apqA13 GLU 38 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 1apqA13 GLU 38 HB2 0.01 0.13 0.02 -0.04 2.09 2.20 1apqA13 GLU 38 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 1apqA13 GLU 38 HG2 0.00 -0.07 -0.20 -0.04 2.34 2.03 1apqA13 GLU 38 HG3 0.00 0.01 -0.03 -0.04 2.34 2.27 1apqA13 ASP 39 H 0.00 0.48 -0.33 -0.55 8.40 8.00 1apqA13 ASP 39 HA 0.02 0.08 0.46 -0.75 4.63 4.43 1apqA13 ASP 39 HB2 0.02 0.13 -0.36 -0.04 2.71 2.46 1apqA13 ASP 39 HB3 0.02 -0.16 -0.36 -0.04 2.70 2.16 1apqA13 PRO 40 HA -0.01 0.01 0.48 -0.51 4.44 4.41 1apqA13 PRO 40 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1apqA13 PRO 40 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1apqA13 PRO 40 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 1apqA13 PRO 40 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1apqA13 PRO 40 HD2 0.00 0.15 0.07 -0.04 3.68 3.86 1apqA13 PRO 40 HD3 -0.00 0.03 0.03 -0.04 3.65 3.67 1apqA13 GLN 41 H -0.00 0.02 0.17 -0.55 8.47 8.11 1apqA13 GLN 41 HA 0.11 -0.03 0.37 -0.75 4.36 4.06 1apqA13 GLN 41 HB2 -0.06 -0.08 0.06 -0.04 2.15 2.03 1apqA13 GLN 41 HB3 -0.19 0.11 -0.13 -0.04 2.02 1.77 1apqA13 GLN 41 HG2 -0.38 0.00 0.09 -0.04 2.40 2.07 1apqA13 GLN 41 HG3 -1.25 -0.04 0.11 -0.04 2.39 1.18 1apqA13 GLN 41 HE21 -0.05 0.53 0.13 -0.04 6.97 7.54 1apqA13 GLN 41 HE22 0.03 -0.13 -0.01 -0.04 7.69 7.54 1apqA13 PRO 42 HA 0.15 0.15 0.39 -0.51 4.44 4.62 1apqA13 PRO 42 HB2 0.07 0.08 0.20 -0.04 2.28 2.59 1apqA13 PRO 42 HB3 0.03 0.03 0.25 -0.04 2.02 2.29 1apqA13 PRO 42 HG2 -0.29 0.01 -0.04 -0.04 2.03 1.67 1apqA13 PRO 42 HG3 -0.12 -0.07 0.07 -0.04 2.03 1.87 1apqA13 PRO 42 HD2 -0.03 -0.04 0.20 -0.04 3.68 3.77 1apqA13 PRO 42 HD3 -0.01 0.20 0.14 -0.04 3.65 3.93 1apqA13 GLN 43 H 0.16 0.46 0.27 -0.55 8.47 8.82 1apqA13 GLN 43 HA 0.15 0.03 0.40 -0.75 4.36 4.20 1apqA13 GLN 43 HB2 0.08 0.03 -0.22 -0.04 2.15 2.00 1apqA13 GLN 43 HB3 0.08 -0.12 0.08 -0.04 2.02 2.01 1apqA13 GLN 43 HG2 0.03 0.03 -0.17 -0.04 2.40 2.25 1apqA13 GLN 43 HG3 -0.02 0.08 -0.02 -0.04 2.39 2.40 1apqA13 GLN 43 HE21 -0.03 0.55 0.16 -0.04 6.97 7.61 1apqA13 GLN 43 HE22 -0.01 0.04 -0.25 -0.04 7.69 7.43 1apqA13 CYS 44 H 0.06 0.07 0.12 -0.55 8.50 8.20 1apqA13 CYS 44 HA 0.10 0.02 0.51 -0.75 4.58 4.45 1apqA13 CYS 44 HB2 -0.07 -0.02 -0.00 -0.04 2.97 2.84 1apqA13 CYS 44 HB3 -0.09 -0.05 0.16 -0.04 2.97 2.95 1apqA13 GLN 45 H 0.03 0.55 0.24 -0.55 8.47 8.74 1apqA13 GLN 45 HA 0.06 0.07 0.29 -0.75 4.36 4.03 1apqA13 GLN 45 HB2 0.05 -0.01 0.14 -0.04 2.15 2.29 1apqA13 GLN 45 HB3 -0.02 -0.07 0.22 -0.04 2.02 2.11 1apqA13 GLN 45 HG2 0.16 0.07 -0.04 -0.04 2.40 2.55 1apqA13 GLN 45 HG3 0.07 0.02 0.06 -0.04 2.39 2.50 1apqA13 GLN 45 HE21 0.19 -0.02 0.00 -0.04 6.97 7.11 1apqA13 GLN 45 HE22 0.14 0.48 0.13 -0.04 7.69 8.40 1apqA13 HIS 46 H 0.04 0.05 -0.12 -0.55 8.41 7.84 1apqA13 HIS 46 HA -0.12 0.17 0.83 -0.75 4.63 4.75 1apqA13 HIS 46 HB2 -0.11 0.13 0.35 -0.04 3.26 3.60 1apqA13 HIS 46 HB3 -0.15 -0.03 0.11 -0.04 3.20 3.09 1apqA13 HIS 46 HD2 -0.17 0.07 -0.38 -0.04 6.97 6.45 1apqA13 HIS 46 HE1 -1.40 0.12 -0.06 -0.04 7.75 6.37 1apqA13 LEU 47 H 0.01 0.41 0.24 -0.55 8.37 8.48 1apqA13 LEU 47 HA -0.13 0.19 0.64 -0.75 4.35 4.29 1apqA13 LEU 47 HB2 -0.18 -0.02 0.09 -0.04 1.64 1.49 1apqA13 LEU 47 HB3 -0.12 0.11 -0.18 -0.04 1.64 1.40 1apqA13 LEU 47 HG -0.04 -0.11 -0.24 -0.04 1.64 1.20 1apqA13 LEU 47 HD13 -0.17 0.02 -0.40 -0.04 0.93 0.34 1apqA13 LEU 47 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.60 1apqA13 CYS 48 H -0.25 0.27 0.17 -0.55 8.50 8.14 1apqA13 CYS 48 HA -0.13 0.12 0.78 -0.75 4.58 4.60 1apqA13 CYS 48 HB2 -0.39 -0.08 -0.27 -0.04 2.97 2.19 1apqA13 CYS 48 HB3 -0.08 0.09 -0.25 -0.04 2.97 2.69 1apqA13 HIS 49 H -0.32 0.81 0.31 -0.55 8.41 8.66 1apqA13 HIS 49 HA -0.33 0.08 0.84 -0.75 4.63 4.48 1apqA13 HIS 49 HB2 -2.35 -0.02 0.18 -0.04 3.26 1.03 1apqA13 HIS 49 HB3 -0.60 0.03 0.09 -0.04 3.20 2.67 1apqA13 HIS 49 HD2 -0.45 0.18 -0.17 -0.04 6.97 6.48 1apqA13 HIS 49 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 1apqA13 ASN 50 H -0.09 0.12 0.17 -0.55 8.53 8.19 1apqA13 ASN 50 HA 0.17 0.19 0.93 -0.75 4.76 5.29 1apqA13 ASN 50 HB2 0.05 -0.02 0.11 -0.04 2.88 2.98 1apqA13 ASN 50 HB3 0.13 0.18 0.24 -0.04 2.79 3.30 1apqA13 ASN 50 HD21 -0.04 0.05 0.07 -0.04 7.03 7.06 1apqA13 ASN 50 HD22 -0.09 -0.04 -0.00 -0.04 7.74 7.56 1apqA13 TYR 51 H 0.38 0.82 0.31 -0.55 8.29 9.25 1apqA13 TYR 51 HA 0.09 0.04 0.42 -0.75 4.56 4.35 1apqA13 TYR 51 HB2 0.14 -0.11 0.15 -0.04 3.06 3.20 1apqA13 TYR 51 HB3 0.24 0.15 -0.22 -0.04 2.98 3.12 1apqA13 TYR 51 HD2 0.15 -0.05 -0.33 -0.04 7.15 6.88 1apqA13 TYR 51 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.65 1apqA13 VAL 52 H -0.04 0.12 0.11 -0.55 8.24 7.87 1apqA13 VAL 52 HA -0.06 0.03 0.41 -0.75 4.13 3.76 1apqA13 VAL 52 HB -0.08 0.01 0.15 -0.04 2.12 2.15 1apqA13 VAL 52 HG13 -0.31 0.01 0.02 -0.04 0.97 0.64 1apqA13 VAL 52 HG23 -0.09 0.02 0.01 -0.04 0.95 0.84 1apqA13 GLY 53 H -0.07 0.13 0.16 -0.55 8.43 8.10 1apqA13 GLY 53 HA2 -0.06 -0.00 0.38 -0.51 4.01 3.82 1apqA13 GLY 53 HA3 -0.12 0.11 0.53 -0.51 4.01 4.02 1apqA13 GLY 54 H 0.07 0.47 -0.67 -0.55 8.43 7.75 1apqA13 GLY 54 HA2 0.13 -0.04 0.35 -0.51 4.01 3.95 1apqA13 GLY 54 HA3 -0.03 0.16 0.60 -0.51 4.01 4.22 1apqA13 TYR 55 H 0.02 0.35 0.09 -0.55 8.29 8.20 1apqA13 TYR 55 HA 0.11 0.10 0.69 -0.75 4.56 4.71 1apqA13 TYR 55 HB2 -0.09 0.00 -0.21 -0.04 3.06 2.72 1apqA13 TYR 55 HB3 0.02 -0.05 -0.20 -0.04 2.98 2.71 1apqA13 TYR 55 HD2 0.01 -0.06 -0.45 -0.04 7.15 6.61 1apqA13 TYR 55 HE2 0.01 0.04 -0.27 -0.04 6.85 6.59 1apqA13 PHE 56 H -0.29 0.67 0.34 -0.55 8.34 8.52 1apqA13 PHE 56 HA -0.01 0.14 0.87 -0.75 4.62 4.87 1apqA13 PHE 56 HB2 -0.15 0.04 0.13 -0.04 3.15 3.13 1apqA13 PHE 56 HB3 -0.39 0.00 0.03 -0.04 3.06 2.65 1apqA13 PHE 56 HD2 -0.97 0.06 -0.09 -0.04 7.28 6.24 1apqA13 PHE 56 HE2 -0.60 -0.00 -0.06 -0.04 7.38 6.68 1apqA13 PHE 56 HZ -0.35 -0.02 -0.02 -0.04 7.32 6.89 1apqA13 CYS 57 H 0.14 0.14 0.17 -0.55 8.50 8.40 1apqA13 CYS 57 HA 0.02 0.07 0.79 -0.75 4.58 4.71 1apqA13 CYS 57 HB2 -0.03 0.11 0.16 -0.04 2.97 3.16 1apqA13 CYS 57 HB3 -0.05 0.05 0.24 -0.04 2.97 3.18 1apqA13 SER 58 H -0.01 0.74 0.41 -0.55 8.46 9.05 1apqA13 SER 58 HA 0.06 0.04 0.44 -0.75 4.49 4.27 1apqA13 SER 58 HB2 0.06 -0.03 -0.21 -0.04 3.95 3.73 1apqA13 SER 58 HB3 0.12 -0.01 0.09 -0.04 3.93 4.09 1apqA13 CYS 59 H 0.03 0.23 0.14 -0.55 8.50 8.35 1apqA13 CYS 59 HA 0.04 0.07 0.82 -0.75 4.58 4.76 1apqA13 CYS 59 HB2 -0.03 0.10 -0.22 -0.04 2.97 2.78 1apqA13 CYS 59 HB3 -0.36 0.04 -0.04 -0.04 2.97 2.58 1apqA13 ARG 60 H 0.66 0.09 0.09 -0.55 8.46 8.75 1apqA13 ARG 60 HA 0.04 0.09 0.54 -0.75 4.34 4.25 1apqA13 ARG 60 HB2 -0.10 0.01 0.03 -0.04 1.90 1.79 1apqA13 ARG 60 HB3 -0.01 0.08 0.08 -0.04 1.80 1.90 1apqA13 ARG 60 HG2 -0.09 0.02 -0.00 -0.04 1.67 1.55 1apqA13 ARG 60 HG3 -0.16 -0.10 0.01 -0.04 1.67 1.38 1apqA13 ARG 60 HD2 -0.18 0.01 0.00 -0.04 3.22 3.02 1apqA13 ARG 60 HD3 -0.27 0.02 -0.02 -0.04 3.22 2.91 1apqA13 PRO 61 HA 0.10 0.08 0.48 -0.51 4.44 4.58 1apqA13 PRO 61 HB2 0.06 0.03 -0.00 -0.04 2.28 2.33 1apqA13 PRO 61 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1apqA13 PRO 61 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1apqA13 PRO 61 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1apqA13 PRO 61 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1apqA13 PRO 61 HD3 0.04 0.15 0.19 -0.04 3.65 3.98 1apqA13 GLY 62 H 0.09 0.11 0.20 -0.55 8.43 8.28 1apqA13 GLY 62 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 1apqA13 GLY 62 HA3 0.06 0.05 0.55 -0.51 4.01 4.16 1apqA13 TYR 63 H 0.20 0.22 0.03 -0.55 8.29 8.19 1apqA13 TYR 63 HA 0.01 -0.06 0.66 -0.75 4.56 4.41 1apqA13 TYR 63 HB2 0.09 0.12 -0.12 -0.04 3.06 3.11 1apqA13 TYR 63 HB3 -0.12 -0.07 -0.04 -0.04 2.98 2.71 1apqA13 TYR 63 HD2 0.08 0.15 -0.51 -0.04 7.15 6.82 1apqA13 TYR 63 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.82 1apqA13 GLU 64 H 0.10 0.63 0.09 -0.55 8.60 8.88 1apqA13 GLU 64 HA 0.03 0.10 0.78 -0.75 4.29 4.45 1apqA13 GLU 64 HB2 0.02 -0.06 -0.13 -0.04 2.09 1.89 1apqA13 GLU 64 HB3 0.02 0.03 -0.19 -0.04 1.99 1.81 1apqA13 GLU 64 HG2 0.04 0.08 -0.54 -0.04 2.34 1.88 1apqA13 GLU 64 HG3 0.02 -0.05 -0.16 -0.04 2.34 2.11 1apqA13 LEU 65 H -0.00 0.18 0.05 -0.55 8.37 8.05 1apqA13 LEU 65 HA -0.04 0.11 0.37 -0.75 4.35 4.04 1apqA13 LEU 65 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.49 1apqA13 LEU 65 HB3 0.01 0.01 0.13 -0.04 1.64 1.74 1apqA13 LEU 65 HG 0.01 0.05 -0.23 -0.04 1.64 1.44 1apqA13 LEU 65 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1apqA13 LEU 65 HD23 -0.05 0.04 -0.30 -0.04 0.89 0.53 1apqA13 GLN 66 H 0.00 0.67 0.40 -0.55 8.47 8.99 1apqA13 GLN 66 HA 0.01 0.13 0.46 -0.75 4.36 4.22 1apqA13 GLN 66 HB2 0.02 0.16 0.18 -0.04 2.15 2.47 1apqA13 GLN 66 HB3 0.02 -0.19 0.05 -0.04 2.02 1.86 1apqA13 GLN 66 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 1apqA13 GLN 66 HG3 0.01 -0.12 0.12 -0.04 2.39 2.36 1apqA13 GLN 66 HE21 0.01 0.23 -0.06 -0.04 6.97 7.11 1apqA13 GLN 66 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.50 1apqA13 GLU 67 H 0.02 0.18 0.15 -0.55 8.60 8.40 1apqA13 GLU 67 HA 0.02 0.14 0.34 -0.75 4.29 4.04 1apqA13 GLU 67 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 1apqA13 GLU 67 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 1apqA13 GLU 67 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 1apqA13 GLU 67 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 1apqA13 ASP 68 H 0.04 0.00 -0.77 -0.55 8.40 7.12 1apqA13 ASP 68 HA 0.05 0.15 0.55 -0.75 4.63 4.62 1apqA13 ASP 68 HB2 0.06 -0.06 0.00 -0.04 2.71 2.67 1apqA13 ASP 68 HB3 0.06 0.01 0.11 -0.04 2.70 2.85 1apqA13 ARG 69 H 0.06 0.61 -0.25 -0.55 8.46 8.32 1apqA13 ARG 69 HA 0.04 0.09 0.26 -0.75 4.34 3.98 1apqA13 ARG 69 HB2 0.19 0.13 -0.23 -0.04 1.90 1.95 1apqA13 ARG 69 HB3 0.12 -0.01 0.02 -0.04 1.80 1.89 1apqA13 ARG 69 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.67 1apqA13 ARG 69 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 1apqA13 ARG 69 HD2 0.05 -0.04 -0.18 -0.04 3.22 3.01 1apqA13 ARG 69 HD3 0.06 0.06 -0.14 -0.04 3.22 3.16 1apqA13 HIS 70 H 0.26 0.49 -0.59 -0.55 8.41 8.03 1apqA13 HIS 70 HA 0.04 0.18 0.82 -0.75 4.63 4.92 1apqA13 HIS 70 HB2 0.03 -0.00 0.04 -0.04 3.26 3.29 1apqA13 HIS 70 HB3 0.04 0.01 -0.02 -0.04 3.20 3.19 1apqA13 HIS 70 HD2 0.08 0.19 -0.64 -0.04 6.97 6.55 1apqA13 HIS 70 HE1 0.03 -0.06 -0.04 -0.04 7.75 7.64 1apqA13 SER 71 H 0.10 0.04 -0.09 -0.55 8.46 7.96 1apqA13 SER 71 HA 0.04 0.10 0.40 -0.75 4.49 4.28 1apqA13 SER 71 HB2 0.04 -0.11 0.06 -0.04 3.95 3.90 1apqA13 SER 71 HB3 0.04 0.09 -0.04 -0.04 3.93 3.97 1apqA13 CYS 72 H -0.04 0.21 0.13 -0.55 8.50 8.26 1apqA13 CYS 72 HA -0.09 0.15 0.54 -0.75 4.58 4.42 1apqA13 CYS 72 HB2 -0.63 0.03 0.13 -0.04 2.97 2.46 1apqA13 CYS 72 HB3 -0.57 0.02 -0.07 -0.04 2.97 2.31 1apqA13 GLN 73 H 0.02 0.61 0.19 -0.55 8.47 8.74 1apqA13 GLN 73 HA 0.07 0.11 0.58 -0.75 4.36 4.37 1apqA13 GLN 73 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1apqA13 GLN 73 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 1apqA13 GLN 73 HG2 0.03 0.00 -0.03 -0.04 2.40 2.36 1apqA13 GLN 73 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1apqA13 GLN 73 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1apqA13 GLN 73 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1apqA13 ALA 74 H -0.01 0.14 0.11 -0.55 8.40 8.10 1apqA13 ALA 74 HA -0.43 0.25 0.86 -0.75 4.34 4.26 1apqA13 ALA 74 HB3 -0.32 0.01 0.13 -0.04 1.41 1.19 1apqA13 GLU 75 H -0.09 0.52 -0.31 -0.55 8.60 8.18 1apqA13 GLU 75 HA -0.05 0.16 0.32 -0.75 4.29 3.97 1apqA13 GLU 75 HB2 0.00 -0.01 -0.26 -0.04 2.09 1.78 1apqA13 GLU 75 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 1apqA13 GLU 75 HG2 -0.02 0.11 -0.13 -0.04 2.34 2.26 1apqA13 GLU 75 HG3 -0.01 -0.13 -0.81 -0.04 2.34 1.35