============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 19 1.040 -4.592 4.616 -4.915 -99.200 -91.000 TRP6 19 1.020 -2.357 5.023 -5.688 -99.200 -91.000 HIS 21 0.900 -9.177 -5.341 -4.406 -99.200 -91.000 TRP 39 1.040 7.173 -8.577 -5.873 -99.200 -91.000 TRP6 39 1.020 5.608 -6.882 -6.524 -99.200 -91.000 HIS 59 0.900 -1.801 0.267 9.979 -99.200 -91.000 HIS 60 0.900 -9.804 -0.446 12.228 -99.200 -91.000 PHE 66 1.000 -1.524 -4.755 9.083 -99.200 -91.000 TYR 68 0.840 -2.690 -2.985 4.655 -99.200 -91.000 TYR 77 0.840 3.486 8.214 -8.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p6rA2 MET 1 HA 0.04 -0.11 0.12 -0.75 4.52 3.82 1p6rA2 MET 1 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 1p6rA2 MET 1 HB3 0.03 -0.15 0.14 -0.04 2.03 2.02 1p6rA2 MET 1 HG2 0.03 -0.15 0.11 -0.04 2.63 2.57 1p6rA2 MET 1 HG3 0.04 0.05 0.04 -0.04 2.56 2.65 1p6rA2 MET 1 HE3 0.04 0.01 -0.03 -0.04 2.10 2.08 1p6rA2 LYS 2 H 0.02 0.01 0.09 -0.55 8.42 7.98 1p6rA2 LYS 2 HA 0.02 0.03 0.51 -0.75 4.32 4.13 1p6rA2 LYS 2 HB2 0.02 -0.06 0.14 -0.04 1.87 1.92 1p6rA2 LYS 2 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1p6rA2 LYS 2 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 1p6rA2 LYS 2 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1p6rA2 LYS 2 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1p6rA2 LYS 2 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1p6rA2 LYS 2 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1p6rA2 LYS 2 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1p6rA2 LYS 3 H 0.02 -0.02 -0.13 -0.55 8.42 7.74 1p6rA2 LYS 3 HA 0.02 -0.04 0.61 -0.75 4.32 4.16 1p6rA2 LYS 3 HB2 0.03 0.02 -0.08 -0.04 1.87 1.79 1p6rA2 LYS 3 HB3 0.02 0.02 -0.02 -0.04 1.79 1.78 1p6rA2 LYS 3 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 1p6rA2 LYS 3 HG3 0.02 -0.13 0.03 -0.04 1.46 1.34 1p6rA2 LYS 3 HD2 0.02 0.08 0.12 -0.04 1.69 1.88 1p6rA2 LYS 3 HD3 0.02 0.05 0.08 -0.04 1.68 1.79 1p6rA2 LYS 3 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 1p6rA2 LYS 3 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1p6rA2 ILE 4 H 0.02 -0.06 0.11 -0.55 8.25 7.78 1p6rA2 ILE 4 HA 0.04 0.38 0.66 -0.75 4.18 4.51 1p6rA2 ILE 4 HB 0.02 0.15 0.07 -0.04 1.89 2.09 1p6rA2 ILE 4 HG12 0.01 -0.09 0.13 -0.04 1.49 1.50 1p6rA2 ILE 4 HG13 0.02 -0.08 -0.06 -0.04 1.21 1.06 1p6rA2 ILE 4 HG23 0.02 0.03 -0.17 -0.04 0.93 0.76 1p6rA2 ILE 4 HD13 0.01 -0.04 0.02 -0.04 0.88 0.83 1p6rA2 PRO 5 HA 0.04 0.01 0.60 -0.51 4.44 4.58 1p6rA2 PRO 5 HB2 0.10 -0.17 -0.06 -0.04 2.28 2.11 1p6rA2 PRO 5 HB3 0.06 0.07 -0.06 -0.04 2.02 2.06 1p6rA2 PRO 5 HG2 0.14 0.14 0.21 -0.04 2.03 2.49 1p6rA2 PRO 5 HG3 0.13 0.03 0.08 -0.04 2.03 2.22 1p6rA2 PRO 5 HD2 0.07 0.01 0.30 -0.04 3.68 4.02 1p6rA2 PRO 5 HD3 0.07 0.53 0.15 -0.04 3.65 4.36 1p6rA2 GLN 6 H 0.04 0.16 0.02 -0.55 8.47 8.15 1p6rA2 GLN 6 HA 0.09 0.15 0.73 -0.75 4.36 4.57 1p6rA2 GLN 6 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 1p6rA2 GLN 6 HB3 0.03 0.10 -0.06 -0.04 2.02 2.06 1p6rA2 GLN 6 HG2 0.02 -0.09 0.13 -0.04 2.40 2.42 1p6rA2 GLN 6 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 1p6rA2 GLN 6 HE21 0.02 -0.08 -0.09 -0.04 6.97 6.78 1p6rA2 GLN 6 HE22 0.02 0.65 0.11 -0.04 7.69 8.43 1p6rA2 ILE 7 H 0.23 0.28 -0.09 -0.55 8.25 8.11 1p6rA2 ILE 7 HA 0.02 -0.03 0.38 -0.75 4.18 3.80 1p6rA2 ILE 7 HB 0.14 0.03 0.04 -0.04 1.89 2.05 1p6rA2 ILE 7 HG12 0.26 0.12 -0.19 -0.04 1.49 1.63 1p6rA2 ILE 7 HG13 0.20 0.05 -0.11 -0.04 1.21 1.31 1p6rA2 ILE 7 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.52 1p6rA2 ILE 7 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 1p6rA2 SER 8 H -0.02 0.11 0.22 -0.55 8.46 8.22 1p6rA2 SER 8 HA 0.02 0.22 0.68 -0.75 4.49 4.65 1p6rA2 SER 8 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 1p6rA2 SER 8 HB3 -0.02 0.16 0.10 -0.04 3.93 4.13 1p6rA2 ASP 9 H 0.01 0.21 0.13 -0.55 8.40 8.20 1p6rA2 ASP 9 HA 0.01 0.14 0.31 -0.75 4.63 4.33 1p6rA2 ASP 9 HB2 0.04 0.08 0.13 -0.04 2.71 2.91 1p6rA2 ASP 9 HB3 0.05 -0.05 0.14 -0.04 2.70 2.80 1p6rA2 ALA 10 H 0.00 0.10 -0.12 -0.55 8.40 7.83 1p6rA2 ALA 10 HA 0.26 0.12 0.32 -0.75 4.34 4.29 1p6rA2 ALA 10 HB3 -0.37 0.02 0.03 -0.04 1.41 1.05 1p6rA2 GLU 11 H -0.13 0.05 -0.31 -0.55 8.60 7.66 1p6rA2 GLU 11 HA -0.21 0.04 0.38 -0.75 4.29 3.74 1p6rA2 GLU 11 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 1p6rA2 GLU 11 HB3 -0.12 0.07 -0.03 -0.04 1.99 1.87 1p6rA2 GLU 11 HG2 -0.18 0.04 0.01 -0.04 2.34 2.18 1p6rA2 GLU 11 HG3 -0.18 -0.09 0.03 -0.04 2.34 2.06 1p6rA2 LEU 12 H -0.06 0.60 -0.23 -0.55 8.37 8.12 1p6rA2 LEU 12 HA -0.10 0.01 0.28 -0.75 4.35 3.79 1p6rA2 LEU 12 HB2 -0.10 0.06 -0.06 -0.04 1.64 1.51 1p6rA2 LEU 12 HB3 -0.02 0.10 0.07 -0.04 1.64 1.75 1p6rA2 LEU 12 HG -0.11 -0.01 -0.05 -0.04 1.64 1.43 1p6rA2 LEU 12 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1p6rA2 LEU 12 HD23 -0.42 0.01 -0.04 -0.04 0.89 0.41 1p6rA2 GLU 13 H 0.06 0.47 -0.27 -0.55 8.60 8.31 1p6rA2 GLU 13 HA 0.06 0.02 0.36 -0.75 4.29 3.97 1p6rA2 GLU 13 HB2 0.39 0.15 0.12 -0.04 2.09 2.72 1p6rA2 GLU 13 HB3 0.14 -0.02 -0.02 -0.04 1.99 2.06 1p6rA2 GLU 13 HG2 0.19 0.15 0.03 -0.04 2.34 2.67 1p6rA2 GLU 13 HG3 0.20 -0.02 -0.02 -0.04 2.34 2.46 1p6rA2 VAL 14 H 0.00 0.35 -0.17 -0.55 8.24 7.87 1p6rA2 VAL 14 HA -0.04 0.02 0.41 -0.75 4.13 3.77 1p6rA2 VAL 14 HB -0.13 -0.05 0.04 -0.04 2.12 1.93 1p6rA2 VAL 14 HG13 -0.02 0.02 0.02 -0.04 0.97 0.94 1p6rA2 VAL 14 HG23 -0.23 0.03 -0.11 -0.04 0.95 0.60 1p6rA2 MET 15 H -0.23 0.63 -0.15 -0.55 8.47 8.17 1p6rA2 MET 15 HA -0.77 0.01 0.31 -0.75 4.52 3.32 1p6rA2 MET 15 HB2 -0.36 0.10 0.09 -0.04 2.15 1.94 1p6rA2 MET 15 HB3 -1.91 0.01 -0.07 -0.04 2.03 0.01 1p6rA2 MET 15 HG2 -0.32 -0.04 -0.07 -0.04 2.63 2.16 1p6rA2 MET 15 HG3 -0.21 -0.08 -0.25 -0.04 2.56 1.99 1p6rA2 MET 15 HE3 -0.55 0.01 -0.12 -0.04 2.10 1.40 1p6rA2 LYS 16 H -0.08 0.73 -0.14 -0.55 8.42 8.38 1p6rA2 LYS 16 HA 0.38 -0.02 0.36 -0.75 4.32 4.29 1p6rA2 LYS 16 HB2 0.13 0.03 0.08 -0.04 1.87 2.07 1p6rA2 LYS 16 HB3 0.06 0.12 0.15 -0.04 1.79 2.08 1p6rA2 LYS 16 HG2 0.12 -0.01 -0.15 -0.04 1.46 1.38 1p6rA2 LYS 16 HG3 0.17 -0.03 0.01 -0.04 1.46 1.57 1p6rA2 LYS 16 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1p6rA2 LYS 16 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.66 1p6rA2 LYS 16 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.92 1p6rA2 LYS 16 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 1p6rA2 VAL 17 H -0.02 0.62 -0.14 -0.55 8.24 8.14 1p6rA2 VAL 17 HA 0.09 -0.01 0.43 -0.75 4.13 3.88 1p6rA2 VAL 17 HB -0.07 0.11 0.18 -0.04 2.12 2.30 1p6rA2 VAL 17 HG13 -0.15 -0.03 -0.14 -0.04 0.97 0.60 1p6rA2 VAL 17 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1p6rA2 ILE 18 H -0.19 0.65 -0.13 -0.55 8.25 8.02 1p6rA2 ILE 18 HA -0.09 -0.09 0.22 -0.75 4.18 3.46 1p6rA2 ILE 18 HB -0.52 0.13 0.11 -0.04 1.89 1.58 1p6rA2 ILE 18 HG12 -0.14 -0.11 -0.06 -0.04 1.49 1.14 1p6rA2 ILE 18 HG13 -0.22 0.04 0.00 -0.04 1.21 0.99 1p6rA2 ILE 18 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.57 1p6rA2 ILE 18 HD13 -0.30 -0.04 -0.20 -0.04 0.88 0.29 1p6rA2 TRP 19 H -0.09 0.61 -0.15 -0.55 7.97 7.78 1p6rA2 TRP 19 HA 0.05 0.10 0.50 -0.75 4.62 4.51 1p6rA2 TRP 19 HB2 0.03 0.03 0.09 -0.04 3.23 3.34 1p6rA2 TRP 19 HB3 0.03 -0.11 0.05 -0.04 3.23 3.16 1p6rA2 TRP 19 HD1 0.04 0.08 0.02 -0.04 7.22 7.33 1p6rA2 TRP 19 HE1 0.04 0.57 0.15 -0.04 10.20 10.92 1p6rA2 TRP 19 HE3 -0.00 -0.01 -0.29 -0.04 7.59 7.25 1p6rA2 TRP 19 HZ2 0.05 0.06 -0.52 -0.04 7.44 6.99 1p6rA2 TRP 19 HZ3 -0.09 -0.02 -0.13 -0.04 7.13 6.86 1p6rA2 TRP 19 HH2 0.04 -0.01 -0.21 -0.04 7.19 6.97 1p6rA2 LYS 20 H 0.22 0.49 -0.16 -0.55 8.42 8.41 1p6rA2 LYS 20 HA 0.14 -0.05 0.57 -0.75 4.32 4.23 1p6rA2 LYS 20 HB2 0.14 -0.03 0.09 -0.04 1.87 2.02 1p6rA2 LYS 20 HB3 0.22 0.07 0.20 -0.04 1.79 2.24 1p6rA2 LYS 20 HG2 0.07 -0.08 -0.02 -0.04 1.46 1.39 1p6rA2 LYS 20 HG3 0.02 -0.02 -0.19 -0.04 1.46 1.22 1p6rA2 LYS 20 HD2 0.04 0.05 0.11 -0.04 1.69 1.85 1p6rA2 LYS 20 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 1p6rA2 LYS 20 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1p6rA2 LYS 20 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1p6rA2 HIS 21 H 0.31 0.49 -0.11 -0.55 8.41 8.55 1p6rA2 HIS 21 HA 0.04 -0.02 0.64 -0.75 4.63 4.53 1p6rA2 HIS 21 HB2 0.03 0.11 0.01 -0.04 3.26 3.38 1p6rA2 HIS 21 HB3 0.03 -0.10 0.25 -0.04 3.20 3.34 1p6rA2 HIS 21 HD2 0.02 0.13 0.03 -0.04 6.97 7.11 1p6rA2 HIS 21 HE1 0.01 -0.07 0.01 -0.04 7.75 7.65 1p6rA2 SER 22 H 0.13 -0.03 0.18 -0.55 8.46 8.20 1p6rA2 SER 22 HA 0.10 0.13 0.57 -0.75 4.49 4.54 1p6rA2 SER 22 HB2 0.07 -0.01 0.01 -0.04 3.95 3.98 1p6rA2 SER 22 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 1p6rA2 SER 23 H 0.11 0.06 0.11 -0.55 8.46 8.19 1p6rA2 SER 23 HA 0.08 0.33 0.16 -0.75 4.49 4.31 1p6rA2 SER 23 HB2 0.06 -0.16 -0.02 -0.04 3.95 3.79 1p6rA2 SER 23 HB3 0.06 0.09 0.07 -0.04 3.93 4.11 1p6rA2 ILE 24 H 0.05 0.41 0.25 -0.55 8.25 8.41 1p6rA2 ILE 24 HA 0.02 0.05 0.61 -0.75 4.18 4.10 1p6rA2 ILE 24 HB -0.15 0.24 -0.29 -0.04 1.89 1.66 1p6rA2 ILE 24 HG12 -0.10 -0.03 -0.05 -0.04 1.49 1.27 1p6rA2 ILE 24 HG13 -0.17 -0.05 0.12 -0.04 1.21 1.06 1p6rA2 ILE 24 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 1p6rA2 ILE 24 HD13 -0.61 0.04 -0.21 -0.04 0.88 0.06 1p6rA2 ASN 25 H 0.00 0.13 0.18 -0.55 8.53 8.29 1p6rA2 ASN 25 HA -0.11 0.33 0.90 -0.75 4.76 5.13 1p6rA2 ASN 25 HB2 -0.03 -0.01 0.02 -0.04 2.88 2.82 1p6rA2 ASN 25 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 1p6rA2 ASN 25 HD21 0.02 0.10 0.02 -0.04 7.03 7.13 1p6rA2 ASN 25 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1p6rA2 THR 26 H -0.08 0.41 0.26 -0.55 8.28 8.32 1p6rA2 THR 26 HA 0.06 0.11 0.34 -0.75 4.39 4.15 1p6rA2 THR 26 HB 0.02 0.05 0.13 -0.04 4.32 4.47 1p6rA2 THR 26 HG23 -0.10 0.03 0.05 -0.04 1.22 1.16 1p6rA2 ASN 27 H 0.00 0.06 -0.22 -0.55 8.53 7.82 1p6rA2 ASN 27 HA 0.00 0.12 0.52 -0.75 4.76 4.65 1p6rA2 ASN 27 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 1p6rA2 ASN 27 HB3 0.01 -0.05 0.10 -0.04 2.79 2.80 1p6rA2 ASN 27 HD21 0.01 -0.05 -0.14 -0.04 7.03 6.81 1p6rA2 ASN 27 HD22 0.01 0.05 -0.11 -0.04 7.74 7.64 1p6rA2 GLU 28 H -0.00 0.01 -0.14 -0.55 8.60 7.93 1p6rA2 GLU 28 HA -0.00 0.07 0.37 -0.75 4.29 3.98 1p6rA2 GLU 28 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 1p6rA2 GLU 28 HB3 -0.04 0.10 0.05 -0.04 1.99 2.06 1p6rA2 GLU 28 HG2 0.04 0.08 0.06 -0.04 2.34 2.49 1p6rA2 GLU 28 HG3 0.02 -0.10 0.09 -0.04 2.34 2.31 1p6rA2 VAL 29 H -0.04 0.61 -0.17 -0.55 8.24 8.10 1p6rA2 VAL 29 HA -0.12 0.06 0.34 -0.75 4.13 3.65 1p6rA2 VAL 29 HB -0.03 0.06 -0.12 -0.04 2.12 2.00 1p6rA2 VAL 29 HG13 -0.20 0.02 -0.06 -0.04 0.97 0.69 1p6rA2 VAL 29 HG23 -0.22 0.01 -0.07 -0.04 0.95 0.63 1p6rA2 ILE 30 H -0.05 0.64 -0.04 -0.55 8.25 8.25 1p6rA2 ILE 30 HA -0.03 -0.02 0.32 -0.75 4.18 3.70 1p6rA2 ILE 30 HB -0.02 0.10 0.22 -0.04 1.89 2.16 1p6rA2 ILE 30 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.39 1p6rA2 ILE 30 HG13 -0.07 0.04 0.11 -0.04 1.21 1.25 1p6rA2 ILE 30 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1p6rA2 ILE 30 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.82 1p6rA2 LYS 31 H -0.02 0.63 -0.12 -0.55 8.42 8.35 1p6rA2 LYS 31 HA -0.01 0.00 0.39 -0.75 4.32 3.95 1p6rA2 LYS 31 HB2 -0.01 0.06 0.17 -0.04 1.87 2.05 1p6rA2 LYS 31 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.74 1p6rA2 LYS 31 HG2 -0.00 0.04 0.10 -0.04 1.46 1.56 1p6rA2 LYS 31 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 1p6rA2 LYS 31 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1p6rA2 LYS 31 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1p6rA2 LYS 31 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 1p6rA2 LYS 31 HE3 0.00 -0.02 0.00 -0.04 2.99 2.92 1p6rA2 GLU 32 H -0.03 0.69 -0.00 -0.55 8.60 8.72 1p6rA2 GLU 32 HA -0.01 -0.02 0.35 -0.75 4.29 3.86 1p6rA2 GLU 32 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1p6rA2 GLU 32 HB3 -0.07 0.03 0.14 -0.04 1.99 2.04 1p6rA2 GLU 32 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1p6rA2 GLU 32 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 1p6rA2 LEU 33 H -0.02 0.73 -0.05 -0.55 8.37 8.49 1p6rA2 LEU 33 HA 0.01 -0.02 0.42 -0.75 4.35 4.01 1p6rA2 LEU 33 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 1p6rA2 LEU 33 HB3 0.19 -0.04 0.00 -0.04 1.64 1.76 1p6rA2 LEU 33 HG 0.18 -0.04 -0.01 -0.04 1.64 1.73 1p6rA2 LEU 33 HD13 -0.05 0.01 0.00 -0.04 0.93 0.86 1p6rA2 LEU 33 HD23 -0.05 -0.03 -0.09 -0.04 0.89 0.68 1p6rA2 SER 34 H -0.01 0.63 -0.04 -0.55 8.46 8.50 1p6rA2 SER 34 HA -0.05 0.06 0.45 -0.75 4.49 4.19 1p6rA2 SER 34 HB2 -0.02 0.07 0.17 -0.04 3.95 4.13 1p6rA2 SER 34 HB3 -0.03 -0.11 0.04 -0.04 3.93 3.80 1p6rA2 LYS 35 H -0.05 0.59 -0.18 -0.55 8.42 8.23 1p6rA2 LYS 35 HA -0.07 -0.03 0.42 -0.75 4.32 3.89 1p6rA2 LYS 35 HB2 -0.04 0.12 0.17 -0.04 1.87 2.08 1p6rA2 LYS 35 HB3 -0.04 -0.07 -0.02 -0.04 1.79 1.63 1p6rA2 LYS 35 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1p6rA2 LYS 35 HG3 -0.03 0.07 0.04 -0.04 1.46 1.51 1p6rA2 LYS 35 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.49 1p6rA2 LYS 35 HD3 -0.01 -0.01 -0.25 -0.04 1.68 1.37 1p6rA2 LYS 35 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1p6rA2 LYS 35 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1p6rA2 THR 36 H -0.10 0.62 -0.03 -0.55 8.28 8.23 1p6rA2 THR 36 HA -0.12 -0.01 0.47 -0.75 4.39 3.98 1p6rA2 THR 36 HB -0.11 -0.09 0.03 -0.04 4.32 4.10 1p6rA2 THR 36 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 1p6rA2 SER 37 H -0.36 0.80 -0.07 -0.55 8.46 8.28 1p6rA2 SER 37 HA -0.55 0.03 0.53 -0.75 4.49 3.74 1p6rA2 SER 37 HB2 -2.09 -0.02 -0.00 -0.04 3.95 1.80 1p6rA2 SER 37 HB3 -2.28 -0.09 -0.06 -0.04 3.93 1.46 1p6rA2 THR 38 H -0.42 0.11 0.04 -0.55 8.28 7.46 1p6rA2 THR 38 HA -0.17 0.21 0.40 -0.75 4.39 4.07 1p6rA2 THR 38 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 1p6rA2 THR 38 HG23 -0.12 0.02 0.03 -0.04 1.22 1.12 1p6rA2 TRP 39 H -0.10 0.72 0.38 -0.55 7.97 8.42 1p6rA2 TRP 39 HA -0.03 0.05 0.78 -0.75 4.62 4.67 1p6rA2 TRP 39 HB2 -0.05 0.10 -0.01 -0.04 3.23 3.23 1p6rA2 TRP 39 HB3 -0.04 -0.12 -0.03 -0.04 3.23 2.99 1p6rA2 TRP 39 HD1 -0.03 0.06 -0.11 -0.04 7.22 7.11 1p6rA2 TRP 39 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.02 1p6rA2 TRP 39 HE3 -0.07 -0.01 -0.09 -0.04 7.59 7.38 1p6rA2 TRP 39 HZ2 -0.03 -0.05 -0.03 -0.04 7.44 7.28 1p6rA2 TRP 39 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.96 1p6rA2 TRP 39 HH2 -0.05 0.03 0.05 -0.04 7.19 7.19 1p6rA2 SER 40 H 0.16 0.07 0.14 -0.55 8.46 8.28 1p6rA2 SER 40 HA 0.06 0.24 0.47 -0.75 4.49 4.50 1p6rA2 SER 40 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1p6rA2 SER 40 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 1p6rA2 PRO 41 HA 0.01 0.13 0.45 -0.51 4.44 4.52 1p6rA2 PRO 41 HB2 0.01 0.00 0.09 -0.04 2.28 2.34 1p6rA2 PRO 41 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1p6rA2 PRO 41 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1p6rA2 PRO 41 HG3 0.01 0.10 0.10 -0.04 2.03 2.21 1p6rA2 PRO 41 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 1p6rA2 PRO 41 HD3 0.02 0.24 0.23 -0.04 3.65 4.11 1p6rA2 LYS 42 H 0.01 0.14 -0.20 -0.55 8.42 7.82 1p6rA2 LYS 42 HA -0.01 0.11 0.37 -0.75 4.32 4.04 1p6rA2 LYS 42 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1p6rA2 LYS 42 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1p6rA2 LYS 42 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 1p6rA2 LYS 42 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 1p6rA2 LYS 42 HD2 -0.02 0.00 -0.22 -0.04 1.69 1.41 1p6rA2 LYS 42 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1p6rA2 LYS 42 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1p6rA2 LYS 42 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1p6rA2 THR 43 H 0.01 0.03 -0.23 -0.55 8.28 7.54 1p6rA2 THR 43 HA -0.07 0.06 0.37 -0.75 4.39 3.99 1p6rA2 THR 43 HB 0.07 0.14 0.08 -0.04 4.32 4.57 1p6rA2 THR 43 HG23 -0.22 0.02 -0.04 -0.04 1.22 0.93 1p6rA2 ILE 44 H 0.01 0.66 -0.25 -0.55 8.25 8.11 1p6rA2 ILE 44 HA -0.10 0.01 0.32 -0.75 4.18 3.65 1p6rA2 ILE 44 HB -0.01 0.07 0.13 -0.04 1.89 2.04 1p6rA2 ILE 44 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.52 1p6rA2 ILE 44 HG13 0.16 -0.02 -0.15 -0.04 1.21 1.16 1p6rA2 ILE 44 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1p6rA2 ILE 44 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 1p6rA2 GLN 45 H -0.05 0.70 -0.07 -0.55 8.47 8.50 1p6rA2 GLN 45 HA -0.11 -0.03 0.41 -0.75 4.36 3.89 1p6rA2 GLN 45 HB2 -0.02 0.09 0.18 -0.04 2.15 2.36 1p6rA2 GLN 45 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1p6rA2 GLN 45 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.32 1p6rA2 GLN 45 HG3 -0.03 0.09 0.09 -0.04 2.39 2.50 1p6rA2 GLN 45 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1p6rA2 GLN 45 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 1p6rA2 THR 46 H -0.07 0.62 -0.24 -0.55 8.28 8.04 1p6rA2 THR 46 HA -0.06 0.00 0.43 -0.75 4.39 4.01 1p6rA2 THR 46 HB -0.10 0.11 0.16 -0.04 4.32 4.45 1p6rA2 THR 46 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.06 1p6rA2 MET 47 H -0.16 0.66 -0.04 -0.55 8.47 8.38 1p6rA2 MET 47 HA -0.17 -0.02 0.38 -0.75 4.52 3.95 1p6rA2 MET 47 HB2 -0.24 0.12 0.16 -0.04 2.15 2.16 1p6rA2 MET 47 HB3 -0.26 -0.05 -0.02 -0.04 2.03 1.65 1p6rA2 MET 47 HG2 -0.35 -0.07 -0.02 -0.04 2.63 2.14 1p6rA2 MET 47 HG3 -0.32 0.13 0.02 -0.04 2.56 2.35 1p6rA2 MET 47 HE3 -1.23 -0.02 -0.09 -0.04 2.10 0.72 1p6rA2 LEU 48 H -0.20 0.71 -0.09 -0.55 8.37 8.24 1p6rA2 LEU 48 HA -0.26 -0.01 0.33 -0.75 4.35 3.66 1p6rA2 LEU 48 HB2 -0.23 0.10 0.15 -0.04 1.64 1.62 1p6rA2 LEU 48 HB3 -0.41 -0.04 -0.05 -0.04 1.64 1.10 1p6rA2 LEU 48 HG -0.34 0.08 -0.00 -0.04 1.64 1.34 1p6rA2 LEU 48 HD13 -0.46 -0.03 -0.13 -0.04 0.93 0.26 1p6rA2 LEU 48 HD23 -0.94 -0.01 -0.08 -0.04 0.89 -0.19 1p6rA2 LEU 49 H -0.09 0.70 -0.09 -0.55 8.37 8.35 1p6rA2 LEU 49 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 1p6rA2 LEU 49 HB2 -0.00 0.01 0.13 -0.04 1.64 1.73 1p6rA2 LEU 49 HB3 -0.03 0.10 0.20 -0.04 1.64 1.87 1p6rA2 LEU 49 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1p6rA2 LEU 49 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1p6rA2 LEU 49 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1p6rA2 ARG 50 H -0.07 0.71 -0.10 -0.55 8.46 8.46 1p6rA2 ARG 50 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1p6rA2 ARG 50 HB2 -0.09 0.10 0.18 -0.04 1.90 2.06 1p6rA2 ARG 50 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 1p6rA2 ARG 50 HG2 -0.06 0.08 0.07 -0.04 1.67 1.73 1p6rA2 ARG 50 HG3 -0.08 -0.08 -0.04 -0.04 1.67 1.43 1p6rA2 ARG 50 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 1p6rA2 ARG 50 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1p6rA2 LEU 51 H -0.08 0.68 -0.04 -0.55 8.37 8.38 1p6rA2 LEU 51 HA -0.03 0.01 0.34 -0.75 4.35 3.92 1p6rA2 LEU 51 HB2 -0.12 0.12 0.13 -0.04 1.64 1.74 1p6rA2 LEU 51 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.41 1p6rA2 LEU 51 HG -0.11 0.03 0.04 -0.04 1.64 1.56 1p6rA2 LEU 51 HD13 -0.19 -0.03 -0.14 -0.04 0.93 0.52 1p6rA2 LEU 51 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 1p6rA2 ILE 52 H -0.01 0.72 -0.10 -0.55 8.25 8.30 1p6rA2 ILE 52 HA 0.08 0.05 0.47 -0.75 4.18 4.03 1p6rA2 ILE 52 HB 0.08 0.10 0.15 -0.04 1.89 2.18 1p6rA2 ILE 52 HG12 0.27 -0.03 -0.18 -0.04 1.49 1.51 1p6rA2 ILE 52 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1p6rA2 ILE 52 HG23 0.24 -0.00 -0.10 -0.04 0.93 1.03 1p6rA2 ILE 52 HD13 0.10 -0.05 -0.23 -0.04 0.88 0.66 1p6rA2 LYS 53 H 0.03 0.70 -0.04 -0.55 8.42 8.56 1p6rA2 LYS 53 HA 0.04 -0.03 0.40 -0.75 4.32 3.97 1p6rA2 LYS 53 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 1p6rA2 LYS 53 HB3 0.01 0.10 0.15 -0.04 1.79 2.01 1p6rA2 LYS 53 HG2 0.01 0.02 -0.07 -0.04 1.46 1.39 1p6rA2 LYS 53 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 1p6rA2 LYS 53 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1p6rA2 LYS 53 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1p6rA2 LYS 53 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1p6rA2 LYS 53 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1p6rA2 LYS 54 H 0.01 0.56 -0.23 -0.55 8.42 8.21 1p6rA2 LYS 54 HA 0.02 0.02 0.40 -0.75 4.32 4.01 1p6rA2 LYS 54 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1p6rA2 LYS 54 HB3 0.02 0.02 -0.02 -0.04 1.79 1.78 1p6rA2 LYS 54 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 1p6rA2 LYS 54 HG3 -0.00 -0.14 -0.02 -0.04 1.46 1.26 1p6rA2 LYS 54 HD2 0.01 0.14 0.02 -0.04 1.69 1.82 1p6rA2 LYS 54 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1p6rA2 LYS 54 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1p6rA2 LYS 54 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1p6rA2 GLY 55 H 0.04 0.45 -0.64 -0.55 8.43 7.73 1p6rA2 GLY 55 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 1p6rA2 GLY 55 HA3 0.04 0.17 0.30 -0.51 4.01 4.02 1p6rA2 ALA 56 H 0.04 0.59 -0.15 -0.55 8.40 8.33 1p6rA2 ALA 56 HA 0.09 0.16 0.57 -0.75 4.34 4.41 1p6rA2 ALA 56 HB3 0.00 -0.07 -0.06 -0.04 1.41 1.24 1p6rA2 LEU 57 H 0.06 0.25 -0.07 -0.55 8.37 8.06 1p6rA2 LEU 57 HA 0.08 0.05 0.87 -0.75 4.35 4.59 1p6rA2 LEU 57 HB2 0.09 -0.06 -0.16 -0.04 1.64 1.47 1p6rA2 LEU 57 HB3 0.13 0.06 -0.13 -0.04 1.64 1.66 1p6rA2 LEU 57 HG -0.06 -0.09 -0.45 -0.04 1.64 1.00 1p6rA2 LEU 57 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 1p6rA2 LEU 57 HD23 -0.13 0.05 -0.20 -0.04 0.89 0.57 1p6rA2 ASN 58 H 0.12 0.86 0.34 -0.55 8.53 9.30 1p6rA2 ASN 58 HA 0.08 0.10 0.74 -0.75 4.76 4.92 1p6rA2 ASN 58 HB2 0.04 0.05 0.00 -0.04 2.88 2.93 1p6rA2 ASN 58 HB3 0.06 0.10 0.05 -0.04 2.79 2.95 1p6rA2 ASN 58 HD21 0.04 -0.03 -0.23 -0.04 7.03 6.77 1p6rA2 ASN 58 HD22 0.01 -0.02 -0.17 -0.04 7.74 7.51 1p6rA2 HIS 59 H -0.21 0.23 0.19 -0.55 8.41 8.08 1p6rA2 HIS 59 HA 0.03 0.25 1.04 -0.75 4.63 5.19 1p6rA2 HIS 59 HB2 0.00 -0.00 -0.08 -0.04 3.26 3.14 1p6rA2 HIS 59 HB3 0.18 -0.01 -0.23 -0.04 3.20 3.09 1p6rA2 HIS 59 HD2 0.19 0.05 -0.13 -0.04 6.97 7.03 1p6rA2 HIS 59 HE1 -0.06 -0.01 -0.09 -0.04 7.75 7.54 1p6rA2 HIS 60 H 0.11 0.65 0.36 -0.55 8.41 8.98 1p6rA2 HIS 60 HA -0.01 0.15 0.77 -0.75 4.63 4.79 1p6rA2 HIS 60 HB2 -0.01 0.08 -0.01 -0.04 3.26 3.28 1p6rA2 HIS 60 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 1p6rA2 HIS 60 HD2 0.00 -0.05 -0.15 -0.04 6.97 6.73 1p6rA2 HIS 60 HE1 -0.01 0.02 0.08 -0.04 7.75 7.79 1p6rA2 LYS 61 H -0.48 0.22 0.15 -0.55 8.42 7.76 1p6rA2 LYS 61 HA -0.17 0.05 0.85 -0.75 4.32 4.29 1p6rA2 LYS 61 HB2 -0.15 0.02 0.14 -0.04 1.87 1.84 1p6rA2 LYS 61 HB3 -0.16 0.06 -0.05 -0.04 1.79 1.60 1p6rA2 LYS 61 HG2 -0.17 -0.02 -0.21 -0.04 1.46 1.02 1p6rA2 LYS 61 HG3 -0.05 0.02 -0.07 -0.04 1.46 1.32 1p6rA2 LYS 61 HD2 -0.13 0.02 -0.03 -0.04 1.69 1.50 1p6rA2 LYS 61 HD3 -0.29 0.03 -0.09 -0.04 1.68 1.28 1p6rA2 LYS 61 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.86 1p6rA2 LYS 61 HE3 -0.24 0.02 -0.06 -0.04 2.99 2.67 1p6rA2 GLU 62 H -0.13 0.63 0.34 -0.55 8.60 8.90 1p6rA2 GLU 62 HA -0.08 0.15 0.80 -0.75 4.29 4.41 1p6rA2 GLU 62 HB2 -0.05 -0.03 0.11 -0.04 2.09 2.09 1p6rA2 GLU 62 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 1p6rA2 GLU 62 HG2 -0.13 -0.03 -0.30 -0.04 2.34 1.83 1p6rA2 GLU 62 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.26 1p6rA2 GLY 63 H -0.06 0.27 -0.16 -0.55 8.43 7.95 1p6rA2 GLY 63 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 1p6rA2 GLY 63 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1p6rA2 ARG 64 H -0.00 0.33 0.54 -0.55 8.46 8.78 1p6rA2 ARG 64 HA 0.01 0.11 0.58 -0.75 4.34 4.29 1p6rA2 ARG 64 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 1p6rA2 ARG 64 HB3 0.02 -0.01 0.09 -0.04 1.80 1.85 1p6rA2 ARG 64 HG2 0.01 0.04 -0.00 -0.04 1.67 1.66 1p6rA2 ARG 64 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 1p6rA2 ARG 64 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1p6rA2 ARG 64 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1p6rA2 VAL 65 H 0.02 0.56 0.04 -0.55 8.24 8.31 1p6rA2 VAL 65 HA 0.15 0.18 0.74 -0.75 4.13 4.45 1p6rA2 VAL 65 HB 0.02 -0.23 0.18 -0.04 2.12 2.05 1p6rA2 VAL 65 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1p6rA2 VAL 65 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1p6rA2 PHE 66 H 0.13 0.11 0.24 -0.55 8.34 8.27 1p6rA2 PHE 66 HA -0.22 0.09 1.03 -0.75 4.62 4.77 1p6rA2 PHE 66 HB2 -0.19 0.17 -0.06 -0.04 3.15 3.03 1p6rA2 PHE 66 HB3 -0.13 -0.01 -0.09 -0.04 3.06 2.79 1p6rA2 PHE 66 HD2 -0.29 -0.03 -0.13 -0.04 7.28 6.80 1p6rA2 PHE 66 HE2 -0.18 0.04 -0.07 -0.04 7.38 7.13 1p6rA2 PHE 66 HZ -0.04 0.03 -0.05 -0.04 7.32 7.22 1p6rA2 VAL 67 H -0.11 0.75 0.37 -0.55 8.24 8.69 1p6rA2 VAL 67 HA -0.26 0.16 0.84 -0.75 4.13 4.12 1p6rA2 VAL 67 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1p6rA2 VAL 67 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 1p6rA2 VAL 67 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 1p6rA2 TYR 68 H -0.24 0.67 0.37 -0.55 8.29 8.54 1p6rA2 TYR 68 HA 0.09 0.16 0.83 -0.75 4.56 4.88 1p6rA2 TYR 68 HB2 -0.09 -0.02 0.12 -0.04 3.06 3.02 1p6rA2 TYR 68 HB3 -0.05 0.06 -0.09 -0.04 2.98 2.86 1p6rA2 TYR 68 HD2 -0.10 0.07 -0.13 -0.04 7.15 6.95 1p6rA2 TYR 68 HE2 -0.50 -0.09 -0.17 -0.04 6.85 6.05 1p6rA2 THR 69 H 0.12 0.75 0.40 -0.55 8.28 9.00 1p6rA2 THR 69 HA 0.08 0.17 0.83 -0.75 4.39 4.72 1p6rA2 THR 69 HB 0.08 0.12 -0.00 -0.04 4.32 4.47 1p6rA2 THR 69 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.10 1p6rA2 PRO 70 HA 0.07 -0.02 0.54 -0.51 4.44 4.52 1p6rA2 PRO 70 HB2 0.43 0.31 0.07 -0.04 2.28 3.04 1p6rA2 PRO 70 HB3 -0.13 -0.07 0.02 -0.04 2.02 1.79 1p6rA2 PRO 70 HG2 0.31 0.03 0.09 -0.04 2.03 2.42 1p6rA2 PRO 70 HG3 0.23 0.10 -0.01 -0.04 2.03 2.31 1p6rA2 PRO 70 HD2 0.13 0.08 0.25 -0.04 3.68 4.10 1p6rA2 PRO 70 HD3 0.08 0.17 0.21 -0.04 3.65 4.07 1p6rA2 ASN 71 H 0.13 0.58 0.41 -0.55 8.53 9.11 1p6rA2 ASN 71 HA 0.10 -0.00 0.53 -0.75 4.76 4.63 1p6rA2 ASN 71 HB2 0.08 -0.18 -0.28 -0.04 2.88 2.46 1p6rA2 ASN 71 HB3 0.11 0.23 -0.13 -0.04 2.79 2.96 1p6rA2 ASN 71 HD21 0.06 -0.08 0.03 -0.04 7.03 7.00 1p6rA2 ASN 71 HD22 0.05 -0.09 0.02 -0.04 7.74 7.68 1p6rA2 ILE 72 H 0.27 0.15 0.10 -0.55 8.25 8.22 1p6rA2 ILE 72 HA 0.15 0.11 0.70 -0.75 4.18 4.38 1p6rA2 ILE 72 HB 0.28 0.03 -0.08 -0.04 1.89 2.07 1p6rA2 ILE 72 HG12 0.21 0.13 0.21 -0.04 1.49 1.99 1p6rA2 ILE 72 HG13 0.45 -0.11 0.08 -0.04 1.21 1.59 1p6rA2 ILE 72 HG23 0.13 0.04 -0.00 -0.04 0.93 1.05 1p6rA2 ILE 72 HD13 0.38 0.00 0.01 -0.04 0.88 1.23 1p6rA2 ASP 73 H 0.01 0.15 -0.03 -0.55 8.40 7.98 1p6rA2 ASP 73 HA -0.55 0.24 0.70 -0.75 4.63 4.26 1p6rA2 ASP 73 HB2 -0.11 0.14 -0.04 -0.04 2.71 2.66 1p6rA2 ASP 73 HB3 -0.17 -0.10 0.02 -0.04 2.70 2.40 1p6rA2 GLU 74 H -1.48 0.22 0.07 -0.55 8.60 6.86 1p6rA2 GLU 74 HA -1.42 0.08 0.29 -0.75 4.29 2.49 1p6rA2 GLU 74 HB2 -0.38 -0.06 0.06 -0.04 2.09 1.66 1p6rA2 GLU 74 HB3 -0.27 0.02 -0.01 -0.04 1.99 1.70 1p6rA2 GLU 74 HG2 -0.38 0.03 0.01 -0.04 2.34 1.97 1p6rA2 GLU 74 HG3 -0.71 0.02 0.09 -0.04 2.34 1.69 1p6rA2 SER 75 H -0.33 0.01 -0.33 -0.55 8.46 7.26 1p6rA2 SER 75 HA -0.06 0.10 0.46 -0.75 4.49 4.24 1p6rA2 SER 75 HB2 -0.07 0.06 0.02 -0.04 3.95 3.92 1p6rA2 SER 75 HB3 -0.10 0.02 0.07 -0.04 3.93 3.88 1p6rA2 ASP 76 H -0.10 0.02 -0.07 -0.55 8.40 7.70 1p6rA2 ASP 76 HA -0.07 0.13 0.30 -0.75 4.63 4.23 1p6rA2 ASP 76 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 1p6rA2 ASP 76 HB3 -0.04 -0.06 0.09 -0.04 2.70 2.65 1p6rA2 TYR 77 H 0.12 0.54 -0.65 -0.55 8.29 7.75 1p6rA2 TYR 77 HA 0.18 0.05 0.29 -0.75 4.56 4.32 1p6rA2 TYR 77 HB2 0.36 -0.10 -0.02 -0.04 3.06 3.26 1p6rA2 TYR 77 HB3 0.08 0.17 -0.01 -0.04 2.98 3.17 1p6rA2 TYR 77 HD2 0.06 0.13 -0.07 -0.04 7.15 7.23 1p6rA2 TYR 77 HE2 0.04 -0.02 0.01 -0.04 6.85 6.85 1p6rA2 ILE 78 H -0.49 0.12 -0.17 -0.55 8.25 7.16 1p6rA2 ILE 78 HA -0.07 0.21 0.73 -0.75 4.18 4.30 1p6rA2 ILE 78 HB -0.31 -0.04 0.16 -0.04 1.89 1.65 1p6rA2 ILE 78 HG12 -0.37 0.01 0.00 -0.04 1.49 1.09 1p6rA2 ILE 78 HG13 -1.57 -0.03 0.05 -0.04 1.21 -0.38 1p6rA2 ILE 78 HG23 -0.10 0.00 -0.07 -0.04 0.93 0.72 1p6rA2 ILE 78 HD13 -0.24 -0.01 0.02 -0.04 0.88 0.60 1p6rA2 GLU 79 H 0.03 0.38 0.07 -0.55 8.60 8.53 1p6rA2 GLU 79 HA -0.01 -0.03 0.62 -0.75 4.29 4.12 1p6rA2 GLU 79 HB2 0.06 0.11 0.07 -0.04 2.09 2.29 1p6rA2 GLU 79 HB3 0.04 0.07 0.11 -0.04 1.99 2.18 1p6rA2 GLU 79 HG2 0.02 0.21 -0.06 -0.04 2.34 2.48 1p6rA2 GLU 79 HG3 0.03 -0.16 0.07 -0.04 2.34 2.23 1p6rA2 VAL 80 H -0.01 0.05 0.16 -0.55 8.24 7.89 1p6rA2 VAL 80 HA -0.01 0.02 0.58 -0.75 4.13 3.97 1p6rA2 VAL 80 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1p6rA2 VAL 80 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1p6rA2 VAL 80 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1p6rA2 LYS 81 H 0.00 -0.03 0.16 -0.55 8.42 8.00 1p6rA2 LYS 81 HA 0.01 0.32 0.47 -0.75 4.32 4.36 1p6rA2 LYS 81 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1p6rA2 LYS 81 HB3 0.00 -0.12 0.09 -0.04 1.79 1.72 1p6rA2 LYS 81 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1p6rA2 LYS 81 HG3 0.01 0.30 0.23 -0.04 1.46 1.96 1p6rA2 LYS 81 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 1p6rA2 LYS 81 HD3 0.01 -0.12 0.02 -0.04 1.68 1.55 1p6rA2 LYS 81 HE2 0.01 0.15 -0.00 -0.04 2.99 3.10 1p6rA2 LYS 81 HE3 0.01 -0.12 0.00 -0.04 2.99 2.84 1p6rA2 SER 82 H 0.01 0.52 0.09 -0.55 8.46 8.53 1p6rA2 SER 82 HA 0.01 0.04 0.17 -0.75 4.49 3.96 1p6rA2 SER 82 HB2 0.01 0.08 -0.11 -0.04 3.95 3.90 1p6rA2 SER 82 HB3 0.01 -0.06 0.04 -0.04 3.93 3.87