============================================================================= 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 -0.948 -9.458 -0.629 -99.200 -91.000 HIS 27 0.900 -8.351 -2.123 4.789 -99.200 -91.000 TYR 29 0.840 -7.171 5.966 8.169 -99.200 -91.000 TYR 33 0.840 -3.247 5.110 0.572 -99.200 -91.000 PHE 34 1.000 -7.016 1.127 7.253 -99.200 -91.000 TYR 41 0.840 1.010 -13.948 1.090 -99.200 -91.000 HIS 48 0.900 2.275 1.846 -0.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA12 ALA 23 HA 0.02 -0.02 0.15 -0.75 4.34 3.74 1apqA12 ALA 23 HB3 0.02 -0.04 0.09 -0.04 1.41 1.44 1apqA12 VAL 24 H 0.00 0.02 0.09 -0.55 8.24 7.81 1apqA12 VAL 24 HA 0.01 0.08 0.51 -0.75 4.13 3.98 1apqA12 VAL 24 HB -0.00 0.02 0.07 -0.04 2.12 2.16 1apqA12 VAL 24 HG13 -0.00 0.00 0.06 -0.04 0.97 0.98 1apqA12 VAL 24 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.94 1apqA12 ASP 25 H 0.01 -0.05 -0.19 -0.55 8.40 7.63 1apqA12 ASP 25 HA 0.03 -0.02 0.53 -0.75 4.63 4.42 1apqA12 ASP 25 HB2 0.08 0.04 0.12 -0.04 2.71 2.91 1apqA12 ASP 25 HB3 0.03 -0.15 0.11 -0.04 2.70 2.66 1apqA12 LEU 26 H 0.02 0.01 0.08 -0.55 8.37 7.93 1apqA12 LEU 26 HA 0.01 0.25 0.59 -0.75 4.35 4.45 1apqA12 LEU 26 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 1apqA12 LEU 26 HB3 0.00 -0.07 0.12 -0.04 1.64 1.65 1apqA12 LEU 26 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1apqA12 LEU 26 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1apqA12 LEU 26 HD23 0.01 0.05 -0.10 -0.04 0.89 0.80 1apqA12 ASP 27 H -0.01 0.18 0.01 -0.55 8.40 8.03 1apqA12 ASP 27 HA -0.01 0.14 0.56 -0.75 4.63 4.57 1apqA12 ASP 27 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 1apqA12 ASP 27 HB3 -0.03 0.01 0.16 -0.04 2.70 2.80 1apqA12 GLU 28 H -0.01 0.66 -0.15 -0.55 8.60 8.56 1apqA12 GLU 28 HA -0.06 0.04 0.26 -0.75 4.29 3.77 1apqA12 GLU 28 HB2 -0.06 0.00 -0.05 -0.04 2.09 1.94 1apqA12 GLU 28 HB3 -0.09 0.02 -0.06 -0.04 1.99 1.82 1apqA12 GLU 28 HG2 0.07 0.24 0.05 -0.04 2.34 2.66 1apqA12 GLU 28 HG3 0.15 -0.02 -0.02 -0.04 2.34 2.41 1apqA12 CYS 29 H -0.16 0.08 -0.40 -0.55 8.50 7.47 1apqA12 CYS 29 HA -0.26 0.22 0.63 -0.75 4.58 4.41 1apqA12 CYS 29 HB2 -0.58 0.05 -0.09 -0.04 2.97 2.31 1apqA12 CYS 29 HB3 -0.18 -0.03 0.02 -0.04 2.97 2.73 1apqA12 ALA 30 H -0.11 0.43 -0.48 -0.55 8.40 7.70 1apqA12 ALA 30 HA -0.07 0.06 0.48 -0.75 4.34 4.06 1apqA12 ALA 30 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 1apqA12 SER 31 H -0.08 0.64 -0.06 -0.55 8.46 8.41 1apqA12 SER 31 HA -0.07 0.05 0.39 -0.75 4.49 4.10 1apqA12 SER 31 HB2 -0.04 0.12 0.12 -0.04 3.95 4.11 1apqA12 SER 31 HB3 -0.04 0.00 0.02 -0.04 3.93 3.86 1apqA12 ARG 32 H -0.05 0.69 -0.04 -0.55 8.46 8.50 1apqA12 ARG 32 HA -0.04 0.02 0.31 -0.75 4.34 3.88 1apqA12 ARG 32 HB2 -0.06 0.14 -0.04 -0.04 1.90 1.90 1apqA12 ARG 32 HB3 -0.04 -0.01 -0.11 -0.04 1.80 1.61 1apqA12 ARG 32 HG2 -0.07 0.03 -0.11 -0.04 1.67 1.48 1apqA12 ARG 32 HG3 -0.10 -0.16 -0.55 -0.04 1.67 0.82 1apqA12 ARG 32 HD2 -0.13 -0.02 -0.21 -0.04 3.22 2.82 1apqA12 ARG 32 HD3 -0.07 0.01 -0.18 -0.04 3.22 2.95 1apqA12 SER 33 H -0.04 0.76 0.19 -0.55 8.46 8.83 1apqA12 SER 33 HA -0.02 0.07 0.46 -0.75 4.49 4.24 1apqA12 SER 33 HB2 -0.01 0.11 -0.20 -0.04 3.95 3.81 1apqA12 SER 33 HB3 -0.01 0.01 -0.15 -0.04 3.93 3.74 1apqA12 LYS 34 H -0.01 0.22 0.08 -0.55 8.42 8.16 1apqA12 LYS 34 HA -0.02 0.10 0.53 -0.75 4.32 4.18 1apqA12 LYS 34 HB2 -0.01 0.02 0.23 -0.04 1.87 2.07 1apqA12 LYS 34 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.89 1apqA12 LYS 34 HG2 -0.02 0.03 0.03 -0.04 1.46 1.47 1apqA12 LYS 34 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 1apqA12 LYS 34 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1apqA12 LYS 34 HD3 -0.01 0.00 0.07 -0.04 1.68 1.71 1apqA12 LYS 34 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1apqA12 LYS 34 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1apqA12 SER 35 H -0.03 0.69 0.25 -0.55 8.46 8.83 1apqA12 SER 35 HA -0.02 -0.02 0.18 -0.75 4.49 3.88 1apqA12 SER 35 HB2 -0.03 -0.12 0.22 -0.04 3.95 3.98 1apqA12 SER 35 HB3 -0.03 0.32 -0.00 -0.04 3.93 4.18 1apqA12 GLY 36 H -0.02 -0.02 -0.19 -0.55 8.43 7.66 1apqA12 GLY 36 HA2 0.04 0.10 0.39 -0.51 4.01 4.03 1apqA12 GLY 36 HA3 -0.00 -0.08 0.30 -0.51 4.01 3.72 1apqA12 GLU 37 H 0.01 0.50 -0.14 -0.55 8.60 8.42 1apqA12 GLU 37 HA 0.03 0.05 0.49 -0.75 4.29 4.10 1apqA12 GLU 37 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1apqA12 GLU 37 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 1apqA12 GLU 37 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1apqA12 GLU 37 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1apqA12 GLU 38 H 0.02 0.62 -0.26 -0.55 8.60 8.43 1apqA12 GLU 38 HA 0.04 0.04 0.20 -0.75 4.29 3.82 1apqA12 GLU 38 HB2 0.10 -0.04 0.10 -0.04 2.09 2.20 1apqA12 GLU 38 HB3 0.04 0.08 -0.15 -0.04 1.99 1.93 1apqA12 GLU 38 HG2 0.05 0.08 -0.45 -0.04 2.34 1.97 1apqA12 GLU 38 HG3 0.05 0.04 -0.04 -0.04 2.34 2.35 1apqA12 ASP 39 H 0.03 0.04 -0.35 -0.55 8.40 7.57 1apqA12 ASP 39 HA 0.04 0.08 0.65 -0.75 4.63 4.64 1apqA12 ASP 39 HB2 0.03 0.14 -0.13 -0.04 2.71 2.70 1apqA12 ASP 39 HB3 0.02 -0.02 -0.08 -0.04 2.70 2.58 1apqA12 PRO 40 HA 0.01 0.08 0.52 -0.51 4.44 4.54 1apqA12 PRO 40 HB2 0.00 0.02 0.16 -0.04 2.28 2.42 1apqA12 PRO 40 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1apqA12 PRO 40 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1apqA12 PRO 40 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1apqA12 PRO 40 HD2 0.02 -0.02 -0.01 -0.04 3.68 3.63 1apqA12 PRO 40 HD3 0.01 0.14 0.06 -0.04 3.65 3.82 1apqA12 GLN 41 H 0.02 0.58 0.06 -0.55 8.47 8.59 1apqA12 GLN 41 HA 0.03 0.03 0.27 -0.75 4.36 3.93 1apqA12 GLN 41 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 1apqA12 GLN 41 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 1apqA12 GLN 41 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1apqA12 GLN 41 HG3 0.01 -0.04 -0.37 -0.04 2.39 1.94 1apqA12 GLN 41 HE21 -0.00 -0.09 -0.03 -0.04 6.97 6.80 1apqA12 GLN 41 HE22 -0.01 0.45 0.07 -0.04 7.69 8.16 1apqA12 PRO 42 HA 0.12 0.17 0.28 -0.51 4.44 4.49 1apqA12 PRO 42 HB2 0.09 0.02 0.09 -0.04 2.28 2.45 1apqA12 PRO 42 HB3 0.06 0.02 0.05 -0.04 2.02 2.10 1apqA12 PRO 42 HG2 0.10 0.03 0.04 -0.04 2.03 2.17 1apqA12 PRO 42 HG3 0.05 0.02 0.05 -0.04 2.03 2.10 1apqA12 PRO 42 HD2 0.05 0.09 0.06 -0.04 3.68 3.84 1apqA12 PRO 42 HD3 0.04 0.10 0.10 -0.04 3.65 3.85 1apqA12 GLN 43 H 0.08 0.52 -0.06 -0.55 8.47 8.46 1apqA12 GLN 43 HA -0.02 0.08 0.57 -0.75 4.36 4.24 1apqA12 GLN 43 HB2 0.00 0.02 -0.23 -0.04 2.15 1.90 1apqA12 GLN 43 HB3 -0.03 0.13 -0.18 -0.04 2.02 1.90 1apqA12 GLN 43 HG2 -0.05 -0.05 -0.16 -0.04 2.40 2.10 1apqA12 GLN 43 HG3 -0.05 0.05 -0.03 -0.04 2.39 2.32 1apqA12 GLN 43 HE21 -0.07 0.04 0.02 -0.04 6.97 6.92 1apqA12 GLN 43 HE22 -0.09 -0.10 -0.08 -0.04 7.69 7.38 1apqA12 CYS 44 H -0.30 0.07 0.02 -0.55 8.50 7.74 1apqA12 CYS 44 HA -0.34 -0.01 0.53 -0.75 4.58 4.01 1apqA12 CYS 44 HB2 -0.13 -0.05 -0.13 -0.04 2.97 2.63 1apqA12 CYS 44 HB3 -0.11 0.01 -0.05 -0.04 2.97 2.78 1apqA12 GLN 45 H -0.02 0.60 0.18 -0.55 8.47 8.68 1apqA12 GLN 45 HA 0.04 0.29 0.19 -0.75 4.36 4.13 1apqA12 GLN 45 HB2 0.01 -0.04 0.24 -0.04 2.15 2.33 1apqA12 GLN 45 HB3 -0.07 -0.15 0.15 -0.04 2.02 1.91 1apqA12 GLN 45 HG2 0.18 -0.03 0.01 -0.04 2.40 2.51 1apqA12 GLN 45 HG3 0.07 0.17 0.07 -0.04 2.39 2.66 1apqA12 GLN 45 HE21 0.05 -0.00 0.14 -0.04 6.97 7.11 1apqA12 GLN 45 HE22 0.06 0.51 0.25 -0.04 7.69 8.46 1apqA12 HIS 46 H 0.03 0.08 -0.10 -0.55 8.41 7.87 1apqA12 HIS 46 HA -0.08 0.10 0.63 -0.75 4.63 4.52 1apqA12 HIS 46 HB2 -0.06 0.16 0.33 -0.04 3.26 3.65 1apqA12 HIS 46 HB3 -0.10 -0.01 0.12 -0.04 3.20 3.17 1apqA12 HIS 46 HD2 -0.07 0.05 -0.39 -0.04 6.97 6.51 1apqA12 HIS 46 HE1 -1.09 0.04 -0.03 -0.04 7.75 6.63 1apqA12 LEU 47 H 0.04 0.49 0.27 -0.55 8.37 8.62 1apqA12 LEU 47 HA -0.09 0.18 0.90 -0.75 4.35 4.59 1apqA12 LEU 47 HB2 -0.19 0.06 0.08 -0.04 1.64 1.55 1apqA12 LEU 47 HB3 -0.09 0.02 -0.15 -0.04 1.64 1.38 1apqA12 LEU 47 HG -0.01 -0.04 -0.17 -0.04 1.64 1.38 1apqA12 LEU 47 HD13 -0.19 -0.00 -0.24 -0.04 0.93 0.45 1apqA12 LEU 47 HD23 -0.06 0.00 -0.15 -0.04 0.89 0.65 1apqA12 CYS 48 H -0.19 0.16 0.21 -0.55 8.50 8.13 1apqA12 CYS 48 HA -0.10 0.21 0.98 -0.75 4.58 4.92 1apqA12 CYS 48 HB2 -0.13 -0.01 0.05 -0.04 2.97 2.83 1apqA12 CYS 48 HB3 -0.01 0.03 0.11 -0.04 2.97 3.05 1apqA12 HIS 49 H -0.17 0.80 0.38 -0.55 8.41 8.88 1apqA12 HIS 49 HA -0.25 0.09 0.60 -0.75 4.63 4.32 1apqA12 HIS 49 HB2 -2.16 -0.07 -0.10 -0.04 3.26 0.89 1apqA12 HIS 49 HB3 -0.58 0.03 0.02 -0.04 3.20 2.63 1apqA12 HIS 49 HD2 -0.51 -0.02 -0.59 -0.04 6.97 5.81 1apqA12 HIS 49 HE1 0.00 -0.02 -0.13 -0.04 7.75 7.56 1apqA12 ASN 50 H -0.02 0.22 0.19 -0.55 8.53 8.37 1apqA12 ASN 50 HA 0.21 0.17 0.98 -0.75 4.76 5.36 1apqA12 ASN 50 HB2 0.06 0.01 0.09 -0.04 2.88 2.99 1apqA12 ASN 50 HB3 0.10 0.22 0.14 -0.04 2.79 3.21 1apqA12 ASN 50 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.04 1apqA12 ASN 50 HD22 -0.05 -0.01 -0.15 -0.04 7.74 7.49 1apqA12 TYR 51 H 0.41 0.80 0.27 -0.55 8.29 9.22 1apqA12 TYR 51 HA 0.11 0.12 0.44 -0.75 4.56 4.47 1apqA12 TYR 51 HB2 0.16 -0.09 0.15 -0.04 3.06 3.24 1apqA12 TYR 51 HB3 0.33 0.10 -0.31 -0.04 2.98 3.06 1apqA12 TYR 51 HD2 0.16 -0.05 -0.32 -0.04 7.15 6.90 1apqA12 TYR 51 HE2 0.03 -0.04 -0.24 -0.04 6.85 6.56 1apqA12 VAL 52 H -0.08 0.15 0.14 -0.55 8.24 7.90 1apqA12 VAL 52 HA -0.14 -0.00 0.59 -0.75 4.13 3.82 1apqA12 VAL 52 HB -0.13 0.02 0.10 -0.04 2.12 2.07 1apqA12 VAL 52 HG13 -0.03 -0.00 0.11 -0.04 0.97 1.01 1apqA12 VAL 52 HG23 -0.16 0.02 0.05 -0.04 0.95 0.82 1apqA12 GLY 53 H -0.15 0.12 0.18 -0.55 8.43 8.03 1apqA12 GLY 53 HA2 -0.10 0.00 0.38 -0.51 4.01 3.78 1apqA12 GLY 53 HA3 -0.26 0.17 0.68 -0.51 4.01 4.09 1apqA12 GLY 54 H -0.11 0.48 -0.36 -0.55 8.43 7.89 1apqA12 GLY 54 HA2 0.16 -0.07 0.36 -0.51 4.01 3.95 1apqA12 GLY 54 HA3 0.22 0.15 0.85 -0.51 4.01 4.73 1apqA12 TYR 55 H 0.29 0.34 0.10 -0.55 8.29 8.47 1apqA12 TYR 55 HA 0.30 0.05 0.73 -0.75 4.56 4.89 1apqA12 TYR 55 HB2 0.01 0.16 0.15 -0.04 3.06 3.34 1apqA12 TYR 55 HB3 0.09 -0.07 -0.17 -0.04 2.98 2.80 1apqA12 TYR 55 HD2 0.05 0.01 -0.14 -0.04 7.15 7.03 1apqA12 TYR 55 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 1apqA12 PHE 56 H -0.11 0.69 0.36 -0.55 8.34 8.72 1apqA12 PHE 56 HA -0.16 0.19 0.71 -0.75 4.62 4.60 1apqA12 PHE 56 HB2 -0.13 0.00 0.19 -0.04 3.15 3.17 1apqA12 PHE 56 HB3 -0.29 0.03 -0.00 -0.04 3.06 2.75 1apqA12 PHE 56 HD2 -0.70 0.05 -0.19 -0.04 7.28 6.40 1apqA12 PHE 56 HE2 -0.68 0.00 -0.18 -0.04 7.38 6.47 1apqA12 PHE 56 HZ -0.35 -0.01 -0.10 -0.04 7.32 6.83 1apqA12 CYS 57 H 0.25 0.23 0.24 -0.55 8.50 8.67 1apqA12 CYS 57 HA 0.08 0.09 0.89 -0.75 4.58 4.89 1apqA12 CYS 57 HB2 0.07 0.19 0.10 -0.04 2.97 3.28 1apqA12 CYS 57 HB3 0.02 0.07 0.19 -0.04 2.97 3.20 1apqA12 SER 58 H 0.04 0.80 0.37 -0.55 8.46 9.13 1apqA12 SER 58 HA 0.10 0.06 0.43 -0.75 4.49 4.32 1apqA12 SER 58 HB2 0.24 0.01 -0.12 -0.04 3.95 4.04 1apqA12 SER 58 HB3 0.15 -0.03 0.13 -0.04 3.93 4.14 1apqA12 CYS 59 H 0.07 0.20 0.10 -0.55 8.50 8.32 1apqA12 CYS 59 HA 0.08 0.05 0.84 -0.75 4.58 4.79 1apqA12 CYS 59 HB2 0.06 0.24 -0.20 -0.04 2.97 3.03 1apqA12 CYS 59 HB3 -0.13 -0.07 -0.00 -0.04 2.97 2.73 1apqA12 ARG 60 H 0.67 0.04 0.11 -0.55 8.46 8.73 1apqA12 ARG 60 HA 0.01 0.09 0.50 -0.75 4.34 4.19 1apqA12 ARG 60 HB2 -0.31 -0.06 0.10 -0.04 1.90 1.60 1apqA12 ARG 60 HB3 -0.11 0.08 0.09 -0.04 1.80 1.83 1apqA12 ARG 60 HG2 -0.17 0.03 0.06 -0.04 1.67 1.55 1apqA12 ARG 60 HG3 -0.21 -0.05 0.05 -0.04 1.67 1.41 1apqA12 ARG 60 HD2 -0.42 0.02 0.02 -0.04 3.22 2.80 1apqA12 ARG 60 HD3 -1.14 -0.03 0.03 -0.04 3.22 2.04 1apqA12 PRO 61 HA 0.08 0.10 0.34 -0.51 4.44 4.45 1apqA12 PRO 61 HB2 0.06 0.01 0.01 -0.04 2.28 2.33 1apqA12 PRO 61 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 1apqA12 PRO 61 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1apqA12 PRO 61 HG3 0.04 0.07 0.10 -0.04 2.03 2.19 1apqA12 PRO 61 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1apqA12 PRO 61 HD3 0.02 0.14 0.23 -0.04 3.65 3.99 1apqA12 GLY 62 H 0.08 0.13 0.11 -0.55 8.43 8.21 1apqA12 GLY 62 HA2 0.06 -0.01 0.39 -0.51 4.01 3.94 1apqA12 GLY 62 HA3 0.11 0.08 0.48 -0.51 4.01 4.17 1apqA12 TYR 63 H 0.41 0.54 -0.67 -0.55 8.29 8.01 1apqA12 TYR 63 HA 0.03 -0.14 0.55 -0.75 4.56 4.24 1apqA12 TYR 63 HB2 0.11 0.15 -0.00 -0.04 3.06 3.28 1apqA12 TYR 63 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.88 1apqA12 TYR 63 HD2 0.07 0.09 -0.18 -0.04 7.15 7.09 1apqA12 TYR 63 HE2 0.09 0.02 -0.07 -0.04 6.85 6.84 1apqA12 GLU 64 H 0.08 0.52 0.42 -0.55 8.60 9.07 1apqA12 GLU 64 HA 0.04 0.18 0.77 -0.75 4.29 4.52 1apqA12 GLU 64 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1apqA12 GLU 64 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 1apqA12 GLU 64 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1apqA12 GLU 64 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1apqA12 LEU 65 H 0.02 0.21 0.14 -0.55 8.37 8.20 1apqA12 LEU 65 HA -0.01 0.17 0.81 -0.75 4.35 4.57 1apqA12 LEU 65 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 1apqA12 LEU 65 HB3 0.02 0.01 0.10 -0.04 1.64 1.72 1apqA12 LEU 65 HG 0.03 0.07 -0.27 -0.04 1.64 1.43 1apqA12 LEU 65 HD13 -0.00 0.03 -0.50 -0.04 0.93 0.41 1apqA12 LEU 65 HD23 0.06 0.06 -0.14 -0.04 0.89 0.82 1apqA12 GLN 66 H 0.01 0.72 0.21 -0.55 8.47 8.86 1apqA12 GLN 66 HA 0.01 0.13 0.41 -0.75 4.36 4.15 1apqA12 GLN 66 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 1apqA12 GLN 66 HB3 0.01 -0.09 0.11 -0.04 2.02 2.01 1apqA12 GLN 66 HG2 0.01 0.03 -0.06 -0.04 2.40 2.33 1apqA12 GLN 66 HG3 0.01 0.02 -0.07 -0.04 2.39 2.31 1apqA12 GLN 66 HE21 0.01 -0.04 -0.49 -0.04 6.97 6.41 1apqA12 GLN 66 HE22 0.01 0.34 -0.11 -0.04 7.69 7.89 1apqA12 GLU 67 H 0.01 0.17 0.15 -0.55 8.60 8.38 1apqA12 GLU 67 HA 0.00 0.14 0.29 -0.75 4.29 3.97 1apqA12 GLU 67 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1apqA12 GLU 67 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 1apqA12 GLU 67 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1apqA12 GLU 67 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 1apqA12 ASP 68 H 0.01 -0.02 -0.50 -0.55 8.40 7.35 1apqA12 ASP 68 HA -0.01 0.16 0.51 -0.75 4.63 4.54 1apqA12 ASP 68 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 1apqA12 ASP 68 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 1apqA12 ARG 69 H 0.03 0.53 -0.36 -0.55 8.46 8.11 1apqA12 ARG 69 HA 0.06 0.10 0.18 -0.75 4.34 3.93 1apqA12 ARG 69 HB2 0.03 0.04 -0.56 -0.04 1.90 1.36 1apqA12 ARG 69 HB3 0.10 0.06 0.02 -0.04 1.80 1.94 1apqA12 ARG 69 HG2 0.04 0.02 0.01 -0.04 1.67 1.69 1apqA12 ARG 69 HG3 0.02 0.01 -0.01 -0.04 1.67 1.64 1apqA12 ARG 69 HD2 0.09 -0.02 0.14 -0.04 3.22 3.38 1apqA12 ARG 69 HD3 0.07 -0.02 0.12 -0.04 3.22 3.35 1apqA12 HIS 70 H 0.15 -0.07 -0.63 -0.55 8.41 7.31 1apqA12 HIS 70 HA 0.04 0.15 0.78 -0.75 4.63 4.84 1apqA12 HIS 70 HB2 0.03 -0.03 -0.06 -0.04 3.26 3.16 1apqA12 HIS 70 HB3 0.03 0.10 -0.16 -0.04 3.20 3.12 1apqA12 HIS 70 HD2 0.05 0.06 -0.61 -0.04 6.97 6.43 1apqA12 HIS 70 HE1 0.18 -0.02 -0.12 -0.04 7.75 7.75 1apqA12 SER 71 H 0.10 -0.05 0.01 -0.55 8.46 7.98 1apqA12 SER 71 HA 0.04 0.15 0.51 -0.75 4.49 4.43 1apqA12 SER 71 HB2 0.03 -0.14 0.07 -0.04 3.95 3.87 1apqA12 SER 71 HB3 0.03 0.13 0.04 -0.04 3.93 4.08 1apqA12 CYS 72 H -0.04 0.25 0.27 -0.55 8.50 8.43 1apqA12 CYS 72 HA -0.06 0.25 0.95 -0.75 4.58 4.97 1apqA12 CYS 72 HB2 -0.58 0.01 0.08 -0.04 2.97 2.44 1apqA12 CYS 72 HB3 -0.46 0.01 -0.02 -0.04 2.97 2.46 1apqA12 GLN 73 H 0.06 0.68 0.36 -0.55 8.47 9.03 1apqA12 GLN 73 HA 0.11 0.20 0.68 -0.75 4.36 4.60 1apqA12 GLN 73 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 1apqA12 GLN 73 HB3 0.02 0.06 -0.17 -0.04 2.02 1.89 1apqA12 GLN 73 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 1apqA12 GLN 73 HG3 -0.04 -0.06 -0.48 -0.04 2.39 1.77 1apqA12 GLN 73 HE21 -0.02 -0.15 -0.15 -0.04 6.97 6.61 1apqA12 GLN 73 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.59 1apqA12 ALA 74 H -0.11 0.23 0.08 -0.55 8.40 8.05 1apqA12 ALA 74 HA -1.00 0.09 0.52 -0.75 4.34 3.20 1apqA12 ALA 74 HB3 -0.38 0.03 0.13 -0.04 1.41 1.15 1apqA12 GLU 75 H -0.17 0.32 0.18 -0.55 8.60 8.39 1apqA12 GLU 75 HA -0.04 0.16 0.18 -0.75 4.29 3.83 1apqA12 GLU 75 HB2 -0.08 0.16 0.07 -0.04 2.09 2.21 1apqA12 GLU 75 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1apqA12 GLU 75 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.17 1apqA12 GLU 75 HG3 -0.04 0.24 -0.02 -0.04 2.34 2.48