============================================================================= 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 -1.135 -9.124 -0.407 -99.200 -91.000 HIS 27 0.900 -8.172 -2.247 6.123 -99.200 -91.000 TYR 29 0.840 -6.275 6.932 7.585 -99.200 -91.000 TYR 33 0.840 -4.463 3.916 -0.321 -99.200 -91.000 PHE 34 1.000 -6.383 1.444 7.970 -99.200 -91.000 TYR 41 0.840 0.489 -13.452 0.527 -99.200 -91.000 HIS 48 0.900 1.951 1.491 0.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA5 ALA 23 HA 0.06 -0.07 0.12 -0.75 4.34 3.70 1apqA5 ALA 23 HB3 0.05 -0.00 0.12 -0.04 1.41 1.54 1apqA5 VAL 24 H 0.01 -0.05 0.10 -0.55 8.24 7.75 1apqA5 VAL 24 HA 0.01 0.12 0.69 -0.75 4.13 4.20 1apqA5 VAL 24 HB -0.00 -0.06 0.12 -0.04 2.12 2.14 1apqA5 VAL 24 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 1apqA5 VAL 24 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 1apqA5 ASP 25 H 0.01 -0.13 0.02 -0.55 8.40 7.75 1apqA5 ASP 25 HA 0.01 0.07 0.54 -0.75 4.63 4.49 1apqA5 ASP 25 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 1apqA5 ASP 25 HB3 0.00 -0.05 0.14 -0.04 2.70 2.75 1apqA5 LEU 26 H 0.01 0.04 0.06 -0.55 8.37 7.94 1apqA5 LEU 26 HA 0.02 0.10 0.27 -0.75 4.35 3.98 1apqA5 LEU 26 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 1apqA5 LEU 26 HB3 0.01 0.02 0.08 -0.04 1.64 1.72 1apqA5 LEU 26 HG 0.03 -0.07 -0.46 -0.04 1.64 1.09 1apqA5 LEU 26 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1apqA5 LEU 26 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1apqA5 ASP 27 H 0.02 0.11 0.08 -0.55 8.40 8.07 1apqA5 ASP 27 HA 0.07 0.30 0.60 -0.75 4.63 4.85 1apqA5 ASP 27 HB2 0.02 -0.03 0.22 -0.04 2.71 2.87 1apqA5 ASP 27 HB3 0.02 -0.08 0.13 -0.04 2.70 2.72 1apqA5 GLU 28 H 0.09 0.72 0.17 -0.55 8.60 9.04 1apqA5 GLU 28 HA 0.08 -0.00 0.17 -0.75 4.29 3.79 1apqA5 GLU 28 HB2 0.20 0.01 -0.07 -0.04 2.09 2.19 1apqA5 GLU 28 HB3 0.06 0.18 0.06 -0.04 1.99 2.25 1apqA5 GLU 28 HG2 -0.03 -0.16 -0.07 -0.04 2.34 2.05 1apqA5 GLU 28 HG3 0.04 0.20 -0.03 -0.04 2.34 2.51 1apqA5 CYS 29 H 0.19 0.09 -0.53 -0.55 8.50 7.71 1apqA5 CYS 29 HA -0.04 0.08 0.34 -0.75 4.58 4.20 1apqA5 CYS 29 HB2 -0.29 -0.04 -0.04 -0.04 2.97 2.56 1apqA5 CYS 29 HB3 -0.10 0.02 -0.05 -0.04 2.97 2.80 1apqA5 ALA 30 H 0.01 0.57 -0.12 -0.55 8.40 8.32 1apqA5 ALA 30 HA -0.03 0.09 0.46 -0.75 4.34 4.10 1apqA5 ALA 30 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1apqA5 SER 31 H 0.03 0.10 -0.16 -0.55 8.46 7.88 1apqA5 SER 31 HA 0.01 0.10 0.43 -0.75 4.49 4.27 1apqA5 SER 31 HB2 0.02 0.01 -0.05 -0.04 3.95 3.89 1apqA5 SER 31 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.87 1apqA5 ARG 32 H 0.06 0.39 -0.27 -0.55 8.46 8.09 1apqA5 ARG 32 HA 0.11 0.00 0.22 -0.75 4.34 3.91 1apqA5 ARG 32 HB2 0.02 0.07 -0.36 -0.04 1.90 1.59 1apqA5 ARG 32 HB3 0.04 -0.05 0.21 -0.04 1.80 1.96 1apqA5 ARG 32 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1apqA5 ARG 32 HG3 0.06 -0.19 0.06 -0.04 1.67 1.56 1apqA5 ARG 32 HD2 0.00 -0.08 0.07 -0.04 3.22 3.17 1apqA5 ARG 32 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.26 1apqA5 SER 33 H 0.07 0.12 -0.17 -0.55 8.46 7.93 1apqA5 SER 33 HA 0.03 0.16 0.61 -0.75 4.49 4.53 1apqA5 SER 33 HB2 0.02 0.05 -0.12 -0.04 3.95 3.86 1apqA5 SER 33 HB3 0.03 0.08 -0.16 -0.04 3.93 3.83 1apqA5 LYS 34 H 0.02 0.16 0.06 -0.55 8.42 8.10 1apqA5 LYS 34 HA -0.02 0.14 0.60 -0.75 4.32 4.29 1apqA5 LYS 34 HB2 0.00 -0.03 0.18 -0.04 1.87 1.99 1apqA5 LYS 34 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 1apqA5 LYS 34 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1apqA5 LYS 34 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1apqA5 LYS 34 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1apqA5 LYS 34 HD3 -0.01 0.15 -0.35 -0.04 1.68 1.43 1apqA5 LYS 34 HE2 0.02 -0.04 -0.13 -0.04 2.99 2.80 1apqA5 LYS 34 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.83 1apqA5 SER 35 H -0.05 0.11 0.24 -0.55 8.46 8.22 1apqA5 SER 35 HA -0.01 0.15 0.52 -0.75 4.49 4.40 1apqA5 SER 35 HB2 0.01 -0.02 -0.11 -0.04 3.95 3.78 1apqA5 SER 35 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1apqA5 GLY 36 H -0.09 -0.00 0.28 -0.55 8.43 8.07 1apqA5 GLY 36 HA2 -0.04 -0.07 0.53 -0.51 4.01 3.91 1apqA5 GLY 36 HA3 -0.09 0.13 0.61 -0.51 4.01 4.15 1apqA5 GLU 37 H -0.02 0.02 0.27 -0.55 8.60 8.32 1apqA5 GLU 37 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1apqA5 GLU 37 HB2 -0.04 -0.11 0.14 -0.04 2.09 2.04 1apqA5 GLU 37 HB3 -0.02 0.02 0.09 -0.04 1.99 2.03 1apqA5 GLU 37 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.37 1apqA5 GLU 37 HG3 -0.01 0.11 0.17 -0.04 2.34 2.56 1apqA5 GLU 38 H -0.05 0.51 -0.14 -0.55 8.60 8.38 1apqA5 GLU 38 HA -0.02 0.17 0.67 -0.75 4.29 4.35 1apqA5 GLU 38 HB2 -0.06 -0.09 0.17 -0.04 2.09 2.07 1apqA5 GLU 38 HB3 -0.03 0.01 0.20 -0.04 1.99 2.13 1apqA5 GLU 38 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 1apqA5 GLU 38 HG3 -0.02 0.15 0.00 -0.04 2.34 2.43 1apqA5 ASP 39 H -0.03 0.68 -0.29 -0.55 8.40 8.21 1apqA5 ASP 39 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1apqA5 ASP 39 HB2 0.02 0.12 -0.29 -0.04 2.71 2.52 1apqA5 ASP 39 HB3 -0.04 -0.03 -0.10 -0.04 2.70 2.49 1apqA5 PRO 40 HA -0.04 0.05 0.54 -0.51 4.44 4.48 1apqA5 PRO 40 HB2 -0.01 0.03 0.13 -0.04 2.28 2.38 1apqA5 PRO 40 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1apqA5 PRO 40 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1apqA5 PRO 40 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1apqA5 PRO 40 HD2 -0.01 0.11 0.04 -0.04 3.68 3.78 1apqA5 PRO 40 HD3 -0.02 0.12 0.00 -0.04 3.65 3.72 1apqA5 GLN 41 H -0.13 0.48 -0.05 -0.55 8.47 8.22 1apqA5 GLN 41 HA -0.01 0.06 0.21 -0.75 4.36 3.87 1apqA5 GLN 41 HB2 -0.33 0.15 -0.10 -0.04 2.15 1.83 1apqA5 GLN 41 HB3 -0.29 0.01 0.03 -0.04 2.02 1.74 1apqA5 GLN 41 HG2 -1.75 -0.07 0.03 -0.04 2.40 0.56 1apqA5 GLN 41 HG3 -0.42 0.14 0.21 -0.04 2.39 2.28 1apqA5 GLN 41 HE21 -0.13 0.05 -0.21 -0.04 6.97 6.64 1apqA5 GLN 41 HE22 -0.02 0.55 -0.02 -0.04 7.69 8.16 1apqA5 PRO 42 HA 0.08 0.10 0.52 -0.51 4.44 4.62 1apqA5 PRO 42 HB2 0.05 0.08 -0.06 -0.04 2.28 2.31 1apqA5 PRO 42 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1apqA5 PRO 42 HG2 -0.61 -0.01 -0.04 -0.04 2.03 1.33 1apqA5 PRO 42 HG3 -0.15 0.03 0.03 -0.04 2.03 1.90 1apqA5 PRO 42 HD2 0.09 0.02 0.14 -0.04 3.68 3.89 1apqA5 PRO 42 HD3 -0.02 0.26 0.18 -0.04 3.65 4.03 1apqA5 GLN 43 H 0.13 0.09 0.06 -0.55 8.47 8.20 1apqA5 GLN 43 HA 0.16 0.02 0.29 -0.75 4.36 4.07 1apqA5 GLN 43 HB2 0.09 -0.08 0.15 -0.04 2.15 2.27 1apqA5 GLN 43 HB3 0.07 0.11 0.02 -0.04 2.02 2.18 1apqA5 GLN 43 HG2 0.05 -0.03 0.08 -0.04 2.40 2.45 1apqA5 GLN 43 HG3 0.07 0.18 0.10 -0.04 2.39 2.70 1apqA5 GLN 43 HE21 0.05 0.66 0.11 -0.04 6.97 7.75 1apqA5 GLN 43 HE22 0.04 -0.14 -0.02 -0.04 7.69 7.53 1apqA5 CYS 44 H 0.07 0.08 0.12 -0.55 8.50 8.22 1apqA5 CYS 44 HA -0.41 -0.00 0.36 -0.75 4.58 3.78 1apqA5 CYS 44 HB2 -0.37 -0.00 -0.05 -0.04 2.97 2.51 1apqA5 CYS 44 HB3 -0.33 0.00 -0.23 -0.04 2.97 2.37 1apqA5 GLN 45 H -0.17 -0.02 0.08 -0.55 8.47 7.82 1apqA5 GLN 45 HA 0.02 0.14 0.38 -0.75 4.36 4.15 1apqA5 GLN 45 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 1apqA5 GLN 45 HB3 0.01 0.30 0.06 -0.04 2.02 2.34 1apqA5 GLN 45 HG2 -0.31 -0.01 0.08 -0.04 2.40 2.12 1apqA5 GLN 45 HG3 -0.11 -0.15 -0.21 -0.04 2.39 1.87 1apqA5 GLN 45 HE21 -0.21 0.29 0.26 -0.04 6.97 7.26 1apqA5 GLN 45 HE22 -0.22 0.31 0.12 -0.04 7.69 7.86 1apqA5 HIS 46 H -0.05 0.02 0.10 -0.55 8.41 7.93 1apqA5 HIS 46 HA -0.15 0.14 0.59 -0.75 4.63 4.46 1apqA5 HIS 46 HB2 -0.17 0.05 0.39 -0.04 3.26 3.49 1apqA5 HIS 46 HB3 -0.18 0.02 0.09 -0.04 3.20 3.09 1apqA5 HIS 46 HD2 -0.18 -0.06 -0.09 -0.04 6.97 6.60 1apqA5 HIS 46 HE1 -1.77 0.08 -0.05 -0.04 7.75 5.96 1apqA5 LEU 47 H -0.10 0.27 0.20 -0.55 8.37 8.19 1apqA5 LEU 47 HA -0.20 0.25 0.74 -0.75 4.35 4.38 1apqA5 LEU 47 HB2 -0.24 0.00 0.12 -0.04 1.64 1.48 1apqA5 LEU 47 HB3 -0.14 0.06 -0.13 -0.04 1.64 1.39 1apqA5 LEU 47 HG -0.17 0.03 -0.12 -0.04 1.64 1.33 1apqA5 LEU 47 HD13 -0.06 0.03 -0.31 -0.04 0.93 0.55 1apqA5 LEU 47 HD23 -0.35 0.03 -0.33 -0.04 0.89 0.19 1apqA5 CYS 48 H -0.35 0.23 0.17 -0.55 8.50 7.99 1apqA5 CYS 48 HA -0.43 0.12 0.97 -0.75 4.58 4.49 1apqA5 CYS 48 HB2 -0.53 -0.06 -0.12 -0.04 2.97 2.22 1apqA5 CYS 48 HB3 -0.92 0.11 0.07 -0.04 2.97 2.19 1apqA5 HIS 49 H -0.43 0.79 0.29 -0.55 8.41 8.51 1apqA5 HIS 49 HA -0.32 0.10 0.74 -0.75 4.63 4.40 1apqA5 HIS 49 HB2 -2.47 -0.07 0.02 -0.04 3.26 0.71 1apqA5 HIS 49 HB3 -0.73 0.08 0.00 -0.04 3.20 2.51 1apqA5 HIS 49 HD2 -0.51 -0.04 -0.48 -0.04 6.97 5.90 1apqA5 HIS 49 HE1 -0.05 0.00 -0.08 -0.04 7.75 7.57 1apqA5 ASN 50 H -0.03 0.13 0.15 -0.55 8.53 8.24 1apqA5 ASN 50 HA 0.23 0.16 0.89 -0.75 4.76 5.28 1apqA5 ASN 50 HB2 0.06 -0.05 0.16 -0.04 2.88 3.01 1apqA5 ASN 50 HB3 0.12 0.06 0.07 -0.04 2.79 2.99 1apqA5 ASN 50 HD21 0.21 0.56 0.21 -0.04 7.03 7.98 1apqA5 ASN 50 HD22 0.20 -0.22 0.01 -0.04 7.74 7.69 1apqA5 TYR 51 H 0.40 0.79 0.30 -0.55 8.29 9.23 1apqA5 TYR 51 HA 0.12 0.08 0.43 -0.75 4.56 4.43 1apqA5 TYR 51 HB2 0.17 -0.07 0.13 -0.04 3.06 3.25 1apqA5 TYR 51 HB3 0.40 0.09 -0.32 -0.04 2.98 3.11 1apqA5 TYR 51 HD2 0.14 -0.06 -0.27 -0.04 7.15 6.91 1apqA5 TYR 51 HE2 0.07 -0.02 -0.15 -0.04 6.85 6.70 1apqA5 VAL 52 H -0.08 0.14 0.11 -0.55 8.24 7.86 1apqA5 VAL 52 HA -0.14 0.00 0.45 -0.75 4.13 3.69 1apqA5 VAL 52 HB -0.08 0.03 0.14 -0.04 2.12 2.16 1apqA5 VAL 52 HG13 -0.22 0.02 0.03 -0.04 0.97 0.75 1apqA5 VAL 52 HG23 -0.11 0.01 0.01 -0.04 0.95 0.82 1apqA5 GLY 53 H -0.14 0.11 0.15 -0.55 8.43 8.00 1apqA5 GLY 53 HA2 -0.11 -0.06 0.36 -0.51 4.01 3.70 1apqA5 GLY 53 HA3 -0.21 0.28 0.52 -0.51 4.01 4.10 1apqA5 GLY 54 H -0.13 0.55 -0.63 -0.55 8.43 7.68 1apqA5 GLY 54 HA2 0.03 -0.04 0.46 -0.51 4.01 3.95 1apqA5 GLY 54 HA3 -0.01 0.06 0.55 -0.51 4.01 4.10 1apqA5 TYR 55 H 0.17 0.26 0.16 -0.55 8.29 8.33 1apqA5 TYR 55 HA 0.31 0.15 0.77 -0.75 4.56 5.04 1apqA5 TYR 55 HB2 -0.03 0.07 0.02 -0.04 3.06 3.08 1apqA5 TYR 55 HB3 0.06 -0.02 -0.12 -0.04 2.98 2.86 1apqA5 TYR 55 HD2 0.03 -0.06 -0.35 -0.04 7.15 6.73 1apqA5 TYR 55 HE2 0.01 0.03 -0.29 -0.04 6.85 6.56 1apqA5 PHE 56 H -0.01 0.70 0.39 -0.55 8.34 8.86 1apqA5 PHE 56 HA 0.10 0.15 0.64 -0.75 4.62 4.77 1apqA5 PHE 56 HB2 -0.13 -0.01 0.20 -0.04 3.15 3.17 1apqA5 PHE 56 HB3 -0.48 0.03 0.03 -0.04 3.06 2.60 1apqA5 PHE 56 HD2 -0.45 0.03 -0.09 -0.04 7.28 6.74 1apqA5 PHE 56 HE2 -0.32 0.01 -0.11 -0.04 7.38 6.92 1apqA5 PHE 56 HZ -0.35 -0.01 -0.06 -0.04 7.32 6.86 1apqA5 CYS 57 H 0.24 0.21 0.22 -0.55 8.50 8.63 1apqA5 CYS 57 HA -0.16 0.08 0.91 -0.75 4.58 4.66 1apqA5 CYS 57 HB2 -0.09 -0.04 0.06 -0.04 2.97 2.85 1apqA5 CYS 57 HB3 -0.21 0.15 0.25 -0.04 2.97 3.12 1apqA5 SER 58 H -0.14 0.62 0.27 -0.55 8.46 8.66 1apqA5 SER 58 HA 0.01 0.06 0.49 -0.75 4.49 4.29 1apqA5 SER 58 HB2 0.03 0.02 -0.17 -0.04 3.95 3.79 1apqA5 SER 58 HB3 0.09 -0.02 0.12 -0.04 3.93 4.08 1apqA5 CYS 59 H -0.04 0.20 0.12 -0.55 8.50 8.24 1apqA5 CYS 59 HA -0.34 0.06 0.88 -0.75 4.58 4.43 1apqA5 CYS 59 HB2 -0.05 0.21 -0.19 -0.04 2.97 2.90 1apqA5 CYS 59 HB3 -0.44 0.02 -0.02 -0.04 2.97 2.48 1apqA5 ARG 60 H 0.47 0.08 0.12 -0.55 8.46 8.58 1apqA5 ARG 60 HA 0.06 0.11 0.61 -0.75 4.34 4.36 1apqA5 ARG 60 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1apqA5 ARG 60 HB3 0.08 0.09 0.08 -0.04 1.80 2.01 1apqA5 ARG 60 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1apqA5 ARG 60 HG3 0.02 -0.11 0.03 -0.04 1.67 1.57 1apqA5 ARG 60 HD2 -0.09 0.03 0.01 -0.04 3.22 3.12 1apqA5 ARG 60 HD3 -0.18 0.02 0.00 -0.04 3.22 3.02 1apqA5 PRO 61 HA 0.10 0.06 0.43 -0.51 4.44 4.51 1apqA5 PRO 61 HB2 0.07 0.04 -0.02 -0.04 2.28 2.32 1apqA5 PRO 61 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1apqA5 PRO 61 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 1apqA5 PRO 61 HG3 0.04 0.05 0.09 -0.04 2.03 2.18 1apqA5 PRO 61 HD2 0.07 0.10 0.19 -0.04 3.68 4.01 1apqA5 PRO 61 HD3 0.05 0.14 0.23 -0.04 3.65 4.03 1apqA5 GLY 62 H 0.08 0.12 0.17 -0.55 8.43 8.25 1apqA5 GLY 62 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 1apqA5 GLY 62 HA3 -0.03 0.13 0.58 -0.51 4.01 4.17 1apqA5 TYR 63 H 0.23 0.25 -0.02 -0.55 8.29 8.19 1apqA5 TYR 63 HA 0.03 -0.06 0.75 -0.75 4.56 4.53 1apqA5 TYR 63 HB2 0.06 0.02 -0.13 -0.04 3.06 2.96 1apqA5 TYR 63 HB3 0.02 0.05 -0.25 -0.04 2.98 2.76 1apqA5 TYR 63 HD2 0.12 0.07 -0.55 -0.04 7.15 6.75 1apqA5 TYR 63 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 1apqA5 GLU 64 H 0.13 0.66 0.28 -0.55 8.60 9.13 1apqA5 GLU 64 HA 0.03 0.12 0.81 -0.75 4.29 4.50 1apqA5 GLU 64 HB2 0.04 -0.00 -0.12 -0.04 2.09 1.96 1apqA5 GLU 64 HB3 0.04 0.11 0.01 -0.04 1.99 2.10 1apqA5 GLU 64 HG2 0.02 0.04 -0.09 -0.04 2.34 2.26 1apqA5 GLU 64 HG3 0.02 0.05 -0.39 -0.04 2.34 1.97 1apqA5 LEU 65 H 0.00 0.18 0.06 -0.55 8.37 8.07 1apqA5 LEU 65 HA -0.03 0.08 0.35 -0.75 4.35 3.99 1apqA5 LEU 65 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1apqA5 LEU 65 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 1apqA5 LEU 65 HG 0.03 -0.02 -0.36 -0.04 1.64 1.25 1apqA5 LEU 65 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1apqA5 LEU 65 HD23 0.06 0.09 -0.04 -0.04 0.89 0.95 1apqA5 GLN 66 H 0.01 0.72 0.38 -0.55 8.47 9.03 1apqA5 GLN 66 HA 0.02 0.10 0.56 -0.75 4.36 4.29 1apqA5 GLN 66 HB2 0.03 0.10 0.23 -0.04 2.15 2.46 1apqA5 GLN 66 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1apqA5 GLN 66 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 1apqA5 GLN 66 HG3 0.02 -0.07 0.08 -0.04 2.39 2.37 1apqA5 GLN 66 HE21 0.03 0.00 -0.14 -0.04 6.97 6.82 1apqA5 GLN 66 HE22 0.03 0.66 -0.09 -0.04 7.69 8.24 1apqA5 GLU 67 H 0.02 0.20 0.09 -0.55 8.60 8.36 1apqA5 GLU 67 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1apqA5 GLU 67 HB2 0.02 0.03 -0.12 -0.04 2.09 1.97 1apqA5 GLU 67 HB3 0.02 0.06 0.16 -0.04 1.99 2.19 1apqA5 GLU 67 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 1apqA5 GLU 67 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 1apqA5 ASP 68 H 0.04 0.72 -0.40 -0.55 8.40 8.20 1apqA5 ASP 68 HA 0.05 0.03 0.16 -0.75 4.63 4.11 1apqA5 ASP 68 HB2 0.03 0.06 0.24 -0.04 2.71 3.00 1apqA5 ASP 68 HB3 0.03 0.06 0.10 -0.04 2.70 2.86 1apqA5 ARG 69 H 0.03 0.08 -0.21 -0.55 8.46 7.81 1apqA5 ARG 69 HA 0.03 0.15 0.41 -0.75 4.34 4.18 1apqA5 ARG 69 HB2 -0.02 0.02 -0.00 -0.04 1.90 1.87 1apqA5 ARG 69 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 1apqA5 ARG 69 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 1apqA5 ARG 69 HG3 -0.05 0.02 -0.04 -0.04 1.67 1.57 1apqA5 ARG 69 HD2 -0.42 0.03 -0.12 -0.04 3.22 2.66 1apqA5 ARG 69 HD3 -0.16 -0.01 -0.05 -0.04 3.22 2.96 1apqA5 HIS 70 H 0.36 0.56 0.18 -0.55 8.41 8.98 1apqA5 HIS 70 HA 0.00 -0.05 0.27 -0.75 4.63 4.10 1apqA5 HIS 70 HB2 0.03 0.11 -0.27 -0.04 3.26 3.09 1apqA5 HIS 70 HB3 0.02 -0.00 0.14 -0.04 3.20 3.31 1apqA5 HIS 70 HD2 0.07 0.20 -0.66 -0.04 6.97 6.54 1apqA5 HIS 70 HE1 0.15 -0.01 -0.04 -0.04 7.75 7.81 1apqA5 SER 71 H 0.06 0.09 -0.47 -0.55 8.46 7.59 1apqA5 SER 71 HA 0.04 0.20 0.80 -0.75 4.49 4.78 1apqA5 SER 71 HB2 0.04 0.13 0.06 -0.04 3.95 4.14 1apqA5 SER 71 HB3 0.04 -0.07 0.10 -0.04 3.93 3.95 1apqA5 CYS 72 H -0.06 0.24 -0.12 -0.55 8.50 8.01 1apqA5 CYS 72 HA -0.08 0.21 0.48 -0.75 4.58 4.43 1apqA5 CYS 72 HB2 -0.83 0.01 0.13 -0.04 2.97 2.24 1apqA5 CYS 72 HB3 -0.71 0.03 -0.04 -0.04 2.97 2.21 1apqA5 GLN 73 H 0.06 0.48 0.26 -0.55 8.47 8.72 1apqA5 GLN 73 HA 0.20 0.17 0.63 -0.75 4.36 4.61 1apqA5 GLN 73 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 1apqA5 GLN 73 HB3 0.08 0.05 0.04 -0.04 2.02 2.14 1apqA5 GLN 73 HG2 0.05 0.14 0.13 -0.04 2.40 2.67 1apqA5 GLN 73 HG3 0.05 -0.04 0.05 -0.04 2.39 2.41 1apqA5 GLN 73 HE21 0.03 -0.17 -0.15 -0.04 6.97 6.65 1apqA5 GLN 73 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 1apqA5 ALA 74 H 0.11 0.18 0.10 -0.55 8.40 8.25 1apqA5 ALA 74 HA -0.17 0.25 0.65 -0.75 4.34 4.32 1apqA5 ALA 74 HB3 -0.17 0.02 0.19 -0.04 1.41 1.41 1apqA5 GLU 75 H 0.07 0.50 0.17 -0.55 8.60 8.80 1apqA5 GLU 75 HA 0.03 0.01 0.03 -0.75 4.29 3.61 1apqA5 GLU 75 HB2 -0.01 0.17 0.30 -0.04 2.09 2.51 1apqA5 GLU 75 HB3 0.00 -0.03 0.02 -0.04 1.99 1.95 1apqA5 GLU 75 HG2 -0.04 0.08 -0.52 -0.04 2.34 1.82 1apqA5 GLU 75 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.18