============================================================================= 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 -1.258 -9.460 -0.454 -99.200 -91.000 HIS 27 0.900 -8.155 -2.153 6.372 -99.200 -91.000 TYR 29 0.840 -6.437 6.276 7.589 -99.200 -91.000 TYR 33 0.840 -4.157 4.424 -0.352 -99.200 -91.000 PHE 34 1.000 -6.591 1.600 7.672 -99.200 -91.000 TYR 41 0.840 1.594 -13.175 0.489 -99.200 -91.000 HIS 48 0.900 3.826 2.595 0.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA11 ALA 23 HA 0.07 -0.07 0.06 -0.75 4.34 3.64 1apqA11 ALA 23 HB3 0.04 -0.07 0.02 -0.04 1.41 1.35 1apqA11 VAL 24 H 0.02 0.07 0.07 -0.55 8.24 7.85 1apqA11 VAL 24 HA 0.02 0.07 0.37 -0.75 4.13 3.83 1apqA11 VAL 24 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1apqA11 VAL 24 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 1apqA11 VAL 24 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1apqA11 ASP 25 H 0.02 0.08 -0.38 -0.55 8.40 7.58 1apqA11 ASP 25 HA 0.00 0.05 0.43 -0.75 4.63 4.36 1apqA11 ASP 25 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1apqA11 ASP 25 HB3 0.01 0.05 0.08 -0.04 2.70 2.81 1apqA11 LEU 26 H 0.00 0.61 -0.06 -0.55 8.37 8.38 1apqA11 LEU 26 HA -0.00 0.05 0.27 -0.75 4.35 3.92 1apqA11 LEU 26 HB2 -0.03 0.06 -0.15 -0.04 1.64 1.49 1apqA11 LEU 26 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.67 1apqA11 LEU 26 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 1apqA11 LEU 26 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1apqA11 LEU 26 HD23 -0.00 0.03 0.08 -0.04 0.89 0.96 1apqA11 ASP 27 H -0.04 0.12 0.07 -0.55 8.40 8.00 1apqA11 ASP 27 HA -0.05 0.22 0.81 -0.75 4.63 4.85 1apqA11 ASP 27 HB2 -0.05 -0.00 0.18 -0.04 2.71 2.80 1apqA11 ASP 27 HB3 -0.07 -0.04 0.11 -0.04 2.70 2.67 1apqA11 GLU 28 H -0.10 0.57 -0.31 -0.55 8.60 8.21 1apqA11 GLU 28 HA -0.19 0.03 0.34 -0.75 4.29 3.71 1apqA11 GLU 28 HB2 -0.62 -0.01 -0.06 -0.04 2.09 1.37 1apqA11 GLU 28 HB3 -0.42 -0.01 -0.02 -0.04 1.99 1.50 1apqA11 GLU 28 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 1apqA11 GLU 28 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 1apqA11 CYS 29 H -0.41 0.10 -0.49 -0.55 8.50 7.16 1apqA11 CYS 29 HA -0.43 0.11 0.23 -0.75 4.58 3.73 1apqA11 CYS 29 HB2 -0.04 0.01 -0.08 -0.04 2.97 2.81 1apqA11 CYS 29 HB3 -0.11 -0.03 -0.12 -0.04 2.97 2.66 1apqA11 ALA 30 H -0.15 0.57 -0.29 -0.55 8.40 7.98 1apqA11 ALA 30 HA -0.07 0.05 0.39 -0.75 4.34 3.96 1apqA11 ALA 30 HB3 -0.07 -0.03 0.08 -0.04 1.41 1.35 1apqA11 SER 31 H -0.12 0.20 -0.11 -0.55 8.46 7.88 1apqA11 SER 31 HA -0.05 0.05 0.50 -0.75 4.49 4.24 1apqA11 SER 31 HB2 -0.06 -0.03 -0.12 -0.04 3.95 3.71 1apqA11 SER 31 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 1apqA11 ARG 32 H -0.18 0.67 -0.01 -0.55 8.46 8.39 1apqA11 ARG 32 HA -0.08 0.01 0.27 -0.75 4.34 3.79 1apqA11 ARG 32 HB2 0.12 0.15 -0.11 -0.04 1.90 2.02 1apqA11 ARG 32 HB3 0.01 0.14 -0.09 -0.04 1.80 1.82 1apqA11 ARG 32 HG2 -0.01 0.11 -0.44 -0.04 1.67 1.28 1apqA11 ARG 32 HG3 0.01 -0.20 -0.13 -0.04 1.67 1.31 1apqA11 ARG 32 HD2 0.02 -0.04 -0.17 -0.04 3.22 2.98 1apqA11 ARG 32 HD3 0.05 0.04 -0.42 -0.04 3.22 2.85 1apqA11 SER 33 H -0.01 0.51 0.56 -0.55 8.46 8.96 1apqA11 SER 33 HA -0.01 0.03 0.23 -0.75 4.49 3.99 1apqA11 SER 33 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1apqA11 SER 33 HB3 -0.02 0.15 0.12 -0.04 3.93 4.15 1apqA11 LYS 34 H -0.02 0.64 0.20 -0.55 8.42 8.70 1apqA11 LYS 34 HA -0.01 0.13 0.47 -0.75 4.32 4.16 1apqA11 LYS 34 HB2 -0.02 0.01 0.30 -0.04 1.87 2.12 1apqA11 LYS 34 HB3 -0.01 -0.07 0.22 -0.04 1.79 1.88 1apqA11 LYS 34 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 1apqA11 LYS 34 HG3 -0.02 0.07 0.11 -0.04 1.46 1.58 1apqA11 LYS 34 HD2 -0.03 0.08 0.17 -0.04 1.69 1.87 1apqA11 LYS 34 HD3 -0.02 -0.11 0.09 -0.04 1.68 1.60 1apqA11 LYS 34 HE2 -0.02 -0.07 0.06 -0.04 2.99 2.92 1apqA11 LYS 34 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 1apqA11 SER 35 H -0.00 0.68 -0.11 -0.55 8.46 8.48 1apqA11 SER 35 HA -0.00 0.06 0.29 -0.75 4.49 4.09 1apqA11 SER 35 HB2 0.00 -0.08 0.13 -0.04 3.95 3.97 1apqA11 SER 35 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.84 1apqA11 GLY 36 H -0.01 0.66 -0.42 -0.55 8.43 8.11 1apqA11 GLY 36 HA2 -0.00 0.07 0.31 -0.51 4.01 3.87 1apqA11 GLY 36 HA3 -0.00 -0.03 0.44 -0.51 4.01 3.91 1apqA11 GLU 37 H -0.00 0.15 0.35 -0.55 8.60 8.55 1apqA11 GLU 37 HA 0.00 0.18 0.72 -0.75 4.29 4.44 1apqA11 GLU 37 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 1apqA11 GLU 37 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 1apqA11 GLU 37 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 1apqA11 GLU 37 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1apqA11 GLU 38 H 0.00 0.63 0.15 -0.55 8.60 8.83 1apqA11 GLU 38 HA 0.00 0.05 0.48 -0.75 4.29 4.07 1apqA11 GLU 38 HB2 0.00 0.09 0.25 -0.04 2.09 2.39 1apqA11 GLU 38 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1apqA11 GLU 38 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1apqA11 GLU 38 HG3 0.00 -0.06 0.13 -0.04 2.34 2.37 1apqA11 ASP 39 H 0.01 0.58 0.11 -0.55 8.40 8.55 1apqA11 ASP 39 HA 0.01 0.02 0.25 -0.75 4.63 4.16 1apqA11 ASP 39 HB2 0.01 -0.03 0.00 -0.04 2.71 2.65 1apqA11 ASP 39 HB3 0.01 0.11 -0.05 -0.04 2.70 2.74 1apqA11 PRO 40 HA 0.00 0.26 0.32 -0.51 4.44 4.51 1apqA11 PRO 40 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 1apqA11 PRO 40 HB3 -0.00 -0.15 -0.25 -0.04 2.02 1.58 1apqA11 PRO 40 HG2 0.00 0.01 -0.06 -0.04 2.03 1.94 1apqA11 PRO 40 HG3 0.00 0.23 -0.14 -0.04 2.03 2.08 1apqA11 PRO 40 HD2 0.01 0.07 -0.09 -0.04 3.68 3.63 1apqA11 PRO 40 HD3 0.00 -0.06 -0.73 -0.04 3.65 2.82 1apqA11 GLN 41 H 0.01 0.59 0.05 -0.55 8.47 8.57 1apqA11 GLN 41 HA 0.02 0.05 0.37 -0.75 4.36 4.05 1apqA11 GLN 41 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1apqA11 GLN 41 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.94 1apqA11 GLN 41 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.30 1apqA11 GLN 41 HG3 0.02 0.08 -0.07 -0.04 2.39 2.37 1apqA11 GLN 41 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1apqA11 GLN 41 HE22 0.02 -0.04 0.00 -0.04 7.69 7.64 1apqA11 PRO 42 HA 0.00 0.04 0.09 -0.51 4.44 4.07 1apqA11 PRO 42 HB2 0.04 -0.16 0.02 -0.04 2.28 2.15 1apqA11 PRO 42 HB3 0.03 0.25 -0.10 -0.04 2.02 2.16 1apqA11 PRO 42 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1apqA11 PRO 42 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1apqA11 PRO 42 HD2 0.03 -0.03 0.15 -0.04 3.68 3.79 1apqA11 PRO 42 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 1apqA11 GLN 43 H -0.03 0.16 -0.07 -0.55 8.47 7.99 1apqA11 GLN 43 HA -0.42 0.01 0.46 -0.75 4.36 3.65 1apqA11 GLN 43 HB2 -0.17 0.07 0.04 -0.04 2.15 2.04 1apqA11 GLN 43 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.97 1apqA11 GLN 43 HG2 -0.27 -0.03 0.01 -0.04 2.40 2.07 1apqA11 GLN 43 HG3 -1.17 -0.05 0.02 -0.04 2.39 1.14 1apqA11 GLN 43 HE21 0.08 0.49 0.15 -0.04 6.97 7.65 1apqA11 GLN 43 HE22 0.06 -0.11 0.07 -0.04 7.69 7.68 1apqA11 CYS 44 H 0.03 0.57 -0.28 -0.55 8.50 8.28 1apqA11 CYS 44 HA 0.09 0.06 0.43 -0.75 4.58 4.40 1apqA11 CYS 44 HB2 0.16 0.05 -0.01 -0.04 2.97 3.13 1apqA11 CYS 44 HB3 0.09 0.04 -0.09 -0.04 2.97 2.97 1apqA11 GLN 45 H 0.06 0.72 0.27 -0.55 8.47 8.97 1apqA11 GLN 45 HA 0.07 0.05 0.38 -0.75 4.36 4.10 1apqA11 GLN 45 HB2 0.04 0.05 0.32 -0.04 2.15 2.52 1apqA11 GLN 45 HB3 0.02 -0.07 0.15 -0.04 2.02 2.08 1apqA11 GLN 45 HG2 0.07 0.04 0.11 -0.04 2.40 2.59 1apqA11 GLN 45 HG3 0.08 -0.09 0.14 -0.04 2.39 2.47 1apqA11 GLN 45 HE21 0.09 0.10 0.08 -0.04 6.97 7.20 1apqA11 GLN 45 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1apqA11 HIS 46 H 0.09 0.07 -0.06 -0.55 8.41 7.97 1apqA11 HIS 46 HA -0.07 0.13 0.67 -0.75 4.63 4.60 1apqA11 HIS 46 HB2 -0.05 0.18 0.37 -0.04 3.26 3.72 1apqA11 HIS 46 HB3 -0.09 -0.02 0.06 -0.04 3.20 3.10 1apqA11 HIS 46 HD2 -0.13 0.01 -0.29 -0.04 6.97 6.51 1apqA11 HIS 46 HE1 -1.16 0.11 -0.11 -0.04 7.75 6.55 1apqA11 LEU 47 H 0.09 0.34 0.17 -0.55 8.37 8.42 1apqA11 LEU 47 HA -0.01 0.22 0.62 -0.75 4.35 4.43 1apqA11 LEU 47 HB2 -0.09 -0.02 0.09 -0.04 1.64 1.59 1apqA11 LEU 47 HB3 -0.04 0.07 -0.15 -0.04 1.64 1.48 1apqA11 LEU 47 HG 0.03 -0.13 -0.27 -0.04 1.64 1.23 1apqA11 LEU 47 HD13 -0.10 0.03 -0.39 -0.04 0.93 0.42 1apqA11 LEU 47 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 1apqA11 CYS 48 H -0.11 0.22 0.14 -0.55 8.50 8.21 1apqA11 CYS 48 HA -0.03 0.11 0.87 -0.75 4.58 4.77 1apqA11 CYS 48 HB2 0.06 -0.04 -0.12 -0.04 2.97 2.83 1apqA11 CYS 48 HB3 0.15 0.08 -0.08 -0.04 2.97 3.08 1apqA11 HIS 49 H -0.26 0.74 0.42 -0.55 8.41 8.76 1apqA11 HIS 49 HA -0.28 0.08 0.72 -0.75 4.63 4.40 1apqA11 HIS 49 HB2 -2.67 -0.01 0.02 -0.04 3.26 0.57 1apqA11 HIS 49 HB3 -0.72 0.01 0.09 -0.04 3.20 2.53 1apqA11 HIS 49 HD2 -0.43 0.14 -0.37 -0.04 6.97 6.27 1apqA11 HIS 49 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1apqA11 ASN 50 H -0.04 0.19 0.23 -0.55 8.53 8.36 1apqA11 ASN 50 HA 0.18 0.19 1.00 -0.75 4.76 5.38 1apqA11 ASN 50 HB2 0.03 -0.10 0.03 -0.04 2.88 2.80 1apqA11 ASN 50 HB3 0.08 -0.01 0.04 -0.04 2.79 2.86 1apqA11 ASN 50 HD21 0.01 -0.20 0.02 -0.04 7.03 6.82 1apqA11 ASN 50 HD22 0.03 0.67 0.26 -0.04 7.74 8.65 1apqA11 TYR 51 H 0.40 0.66 0.32 -0.55 8.29 9.13 1apqA11 TYR 51 HA 0.12 0.01 0.39 -0.75 4.56 4.33 1apqA11 TYR 51 HB2 0.13 -0.15 0.19 -0.04 3.06 3.19 1apqA11 TYR 51 HB3 0.34 0.16 -0.04 -0.04 2.98 3.40 1apqA11 TYR 51 HD2 0.10 0.01 -0.26 -0.04 7.15 6.96 1apqA11 TYR 51 HE2 -0.02 -0.05 -0.21 -0.04 6.85 6.54 1apqA11 VAL 52 H -0.04 0.08 0.13 -0.55 8.24 7.86 1apqA11 VAL 52 HA -0.06 0.07 0.55 -0.75 4.13 3.94 1apqA11 VAL 52 HB -0.06 0.02 0.14 -0.04 2.12 2.18 1apqA11 VAL 52 HG13 -0.23 0.01 -0.01 -0.04 0.97 0.69 1apqA11 VAL 52 HG23 -0.08 0.01 0.08 -0.04 0.95 0.91 1apqA11 GLY 53 H -0.09 0.09 0.13 -0.55 8.43 8.01 1apqA11 GLY 53 HA2 -0.06 -0.01 0.41 -0.51 4.01 3.83 1apqA11 GLY 53 HA3 -0.17 0.11 0.42 -0.51 4.01 3.85 1apqA11 GLY 54 H -0.02 0.49 -0.96 -0.55 8.43 7.40 1apqA11 GLY 54 HA2 0.20 -0.01 0.36 -0.51 4.01 4.05 1apqA11 GLY 54 HA3 0.27 0.01 0.44 -0.51 4.01 4.22 1apqA11 TYR 55 H 0.37 0.32 0.18 -0.55 8.29 8.61 1apqA11 TYR 55 HA 0.28 0.05 0.67 -0.75 4.56 4.81 1apqA11 TYR 55 HB2 0.00 0.16 0.17 -0.04 3.06 3.36 1apqA11 TYR 55 HB3 0.09 0.05 -0.07 -0.04 2.98 3.00 1apqA11 TYR 55 HD2 0.04 -0.06 -0.12 -0.04 7.15 6.97 1apqA11 TYR 55 HE2 0.01 0.09 -0.04 -0.04 6.85 6.88 1apqA11 PHE 56 H -0.22 0.64 0.30 -0.55 8.34 8.51 1apqA11 PHE 56 HA -0.21 0.12 0.85 -0.75 4.62 4.63 1apqA11 PHE 56 HB2 -0.22 0.04 0.09 -0.04 3.15 3.02 1apqA11 PHE 56 HB3 -0.44 0.01 -0.11 -0.04 3.06 2.48 1apqA11 PHE 56 HD2 -0.95 0.07 -0.19 -0.04 7.28 6.17 1apqA11 PHE 56 HE2 -0.67 0.05 -0.15 -0.04 7.38 6.56 1apqA11 PHE 56 HZ -0.32 -0.01 -0.04 -0.04 7.32 6.90 1apqA11 CYS 57 H 0.05 0.12 0.15 -0.55 8.50 8.27 1apqA11 CYS 57 HA 0.04 0.14 0.72 -0.75 4.58 4.73 1apqA11 CYS 57 HB2 0.06 0.07 0.11 -0.04 2.97 3.17 1apqA11 CYS 57 HB3 0.05 -0.00 0.23 -0.04 2.97 3.21 1apqA11 SER 58 H 0.05 0.67 0.37 -0.55 8.46 9.00 1apqA11 SER 58 HA 0.08 0.02 0.34 -0.75 4.49 4.17 1apqA11 SER 58 HB2 0.11 -0.01 -0.23 -0.04 3.95 3.78 1apqA11 SER 58 HB3 0.14 -0.03 0.10 -0.04 3.93 4.10 1apqA11 CYS 59 H 0.05 0.25 0.15 -0.55 8.50 8.40 1apqA11 CYS 59 HA 0.02 0.06 0.82 -0.75 4.58 4.72 1apqA11 CYS 59 HB2 0.01 0.16 -0.23 -0.04 2.97 2.87 1apqA11 CYS 59 HB3 -0.31 0.01 -0.05 -0.04 2.97 2.58 1apqA11 ARG 60 H 0.70 0.07 0.09 -0.55 8.46 8.77 1apqA11 ARG 60 HA 0.06 0.12 0.62 -0.75 4.34 4.39 1apqA11 ARG 60 HB2 -0.05 0.03 0.05 -0.04 1.90 1.88 1apqA11 ARG 60 HB3 -0.01 0.03 0.12 -0.04 1.80 1.91 1apqA11 ARG 60 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 1apqA11 ARG 60 HG3 -0.00 -0.09 -0.02 -0.04 1.67 1.52 1apqA11 ARG 60 HD2 -0.26 0.01 -0.01 -0.04 3.22 2.93 1apqA11 ARG 60 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.08 1apqA11 PRO 61 HA 0.09 0.07 0.39 -0.51 4.44 4.47 1apqA11 PRO 61 HB2 0.06 0.03 -0.01 -0.04 2.28 2.33 1apqA11 PRO 61 HB3 0.05 -0.00 0.12 -0.04 2.02 2.15 1apqA11 PRO 61 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 1apqA11 PRO 61 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1apqA11 PRO 61 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1apqA11 PRO 61 HD3 0.03 0.12 0.22 -0.04 3.65 3.99 1apqA11 GLY 62 H 0.09 0.10 0.18 -0.55 8.43 8.25 1apqA11 GLY 62 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 1apqA11 GLY 62 HA3 0.11 0.03 0.47 -0.51 4.01 4.10 1apqA11 TYR 63 H 0.19 0.21 -0.11 -0.55 8.29 8.04 1apqA11 TYR 63 HA 0.01 -0.01 0.77 -0.75 4.56 4.58 1apqA11 TYR 63 HB2 0.11 0.16 -0.16 -0.04 3.06 3.13 1apqA11 TYR 63 HB3 -0.10 -0.09 -0.16 -0.04 2.98 2.59 1apqA11 TYR 63 HD2 0.04 0.03 -0.58 -0.04 7.15 6.61 1apqA11 TYR 63 HE2 0.09 0.01 -0.09 -0.04 6.85 6.81 1apqA11 GLU 64 H 0.07 0.77 0.29 -0.55 8.60 9.19 1apqA11 GLU 64 HA 0.04 0.12 0.81 -0.75 4.29 4.51 1apqA11 GLU 64 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.96 1apqA11 GLU 64 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 1apqA11 GLU 64 HG2 0.00 0.12 -0.35 -0.04 2.34 2.08 1apqA11 GLU 64 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1apqA11 LEU 65 H 0.01 0.16 0.10 -0.55 8.37 8.10 1apqA11 LEU 65 HA -0.02 0.13 0.59 -0.75 4.35 4.30 1apqA11 LEU 65 HB2 0.01 -0.09 0.00 -0.04 1.64 1.52 1apqA11 LEU 65 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1apqA11 LEU 65 HG 0.04 0.04 -0.27 -0.04 1.64 1.41 1apqA11 LEU 65 HD13 0.01 0.02 -0.12 -0.04 0.93 0.79 1apqA11 LEU 65 HD23 -0.00 0.05 -0.22 -0.04 0.89 0.68 1apqA11 GLN 66 H -0.01 0.69 0.25 -0.55 8.47 8.86 1apqA11 GLN 66 HA -0.01 0.10 0.39 -0.75 4.36 4.09 1apqA11 GLN 66 HB2 -0.01 -0.05 0.00 -0.04 2.15 2.05 1apqA11 GLN 66 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1apqA11 GLN 66 HG2 0.01 0.13 -0.16 -0.04 2.40 2.34 1apqA11 GLN 66 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 1apqA11 GLN 66 HE21 0.01 0.40 -0.27 -0.04 6.97 7.06 1apqA11 GLN 66 HE22 -0.00 -0.03 -0.18 -0.04 7.69 7.44 1apqA11 GLU 67 H -0.02 0.17 0.13 -0.55 8.60 8.34 1apqA11 GLU 67 HA -0.03 0.14 0.29 -0.75 4.29 3.93 1apqA11 GLU 67 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1apqA11 GLU 67 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 1apqA11 GLU 67 HG2 -0.02 0.02 0.04 -0.04 2.34 2.35 1apqA11 GLU 67 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 1apqA11 ASP 68 H -0.05 0.01 -0.65 -0.55 8.40 7.17 1apqA11 ASP 68 HA -0.11 0.19 0.63 -0.75 4.63 4.58 1apqA11 ASP 68 HB2 -0.11 0.06 0.14 -0.04 2.71 2.76 1apqA11 ASP 68 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 1apqA11 ARG 69 H -0.07 0.52 -0.32 -0.55 8.46 8.03 1apqA11 ARG 69 HA -0.04 0.11 0.27 -0.75 4.34 3.93 1apqA11 ARG 69 HB2 -0.15 0.01 -0.43 -0.04 1.90 1.29 1apqA11 ARG 69 HB3 -0.22 0.06 0.02 -0.04 1.80 1.62 1apqA11 ARG 69 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 1apqA11 ARG 69 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.60 1apqA11 ARG 69 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1apqA11 ARG 69 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1apqA11 HIS 70 H -0.26 0.45 -0.49 -0.55 8.41 7.56 1apqA11 HIS 70 HA -0.00 0.10 0.51 -0.75 4.63 4.49 1apqA11 HIS 70 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 1apqA11 HIS 70 HB3 0.02 0.11 0.11 -0.04 3.20 3.40 1apqA11 HIS 70 HD2 -0.04 -0.01 -0.26 -0.04 6.97 6.61 1apqA11 HIS 70 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 1apqA11 SER 71 H 0.05 -0.00 -0.10 -0.55 8.46 7.86 1apqA11 SER 71 HA 0.05 0.13 0.48 -0.75 4.49 4.40 1apqA11 SER 71 HB2 0.04 0.09 0.01 -0.04 3.95 4.05 1apqA11 SER 71 HB3 0.05 0.04 0.03 -0.04 3.93 4.01 1apqA11 CYS 72 H 0.01 0.25 0.21 -0.55 8.50 8.43 1apqA11 CYS 72 HA -0.04 0.21 0.79 -0.75 4.58 4.78 1apqA11 CYS 72 HB2 -0.40 -0.00 0.12 -0.04 2.97 2.65 1apqA11 CYS 72 HB3 -0.49 0.04 -0.10 -0.04 2.97 2.38 1apqA11 GLN 73 H 0.06 0.65 0.26 -0.55 8.47 8.90 1apqA11 GLN 73 HA 0.13 0.20 0.80 -0.75 4.36 4.73 1apqA11 GLN 73 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 1apqA11 GLN 73 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1apqA11 GLN 73 HG2 0.05 0.11 -0.09 -0.04 2.40 2.43 1apqA11 GLN 73 HG3 0.03 -0.08 -0.29 -0.04 2.39 2.00 1apqA11 GLN 73 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 1apqA11 GLN 73 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1apqA11 ALA 74 H -0.21 0.13 0.14 -0.55 8.40 7.92 1apqA11 ALA 74 HA -0.94 0.26 0.67 -0.75 4.34 3.58 1apqA11 ALA 74 HB3 -0.52 0.00 0.14 -0.04 1.41 1.00 1apqA11 GLU 75 H -0.16 0.57 -0.14 -0.55 8.60 8.32 1apqA11 GLU 75 HA -0.07 0.14 0.30 -0.75 4.29 3.92 1apqA11 GLU 75 HB2 -0.02 -0.03 -0.15 -0.04 2.09 1.85 1apqA11 GLU 75 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 1apqA11 GLU 75 HG2 -0.05 0.11 -0.09 -0.04 2.34 2.27 1apqA11 GLU 75 HG3 -0.06 -0.07 -0.81 -0.04 2.34 1.37