============================================================================= 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 -3.783 5.547 -2.115 -99.200 -91.000 TRP6 19 1.020 -1.715 6.077 -3.204 -99.200 -91.000 HIS 21 0.900 -9.047 -3.572 -2.561 -99.200 -91.000 TRP 39 1.040 6.317 -7.807 -6.515 -99.200 -91.000 TRP6 39 1.020 4.855 -5.918 -6.734 -99.200 -91.000 HIS 59 0.900 -0.075 -2.425 11.506 -99.200 -91.000 HIS 60 0.900 -7.492 -0.988 14.235 -99.200 -91.000 PHE 66 1.000 -0.558 -7.198 9.816 -99.200 -91.000 TYR 68 0.840 -0.963 -3.442 5.905 -99.200 -91.000 TYR 77 0.840 5.196 9.661 -4.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p6rA12 MET 1 HA 0.07 -0.08 0.14 -0.75 4.52 3.89 1p6rA12 MET 1 HB2 0.16 -0.05 0.09 -0.04 2.15 2.31 1p6rA12 MET 1 HB3 0.04 -0.06 -0.06 -0.04 2.03 1.92 1p6rA12 MET 1 HG2 0.07 -0.09 -0.03 -0.04 2.63 2.54 1p6rA12 MET 1 HG3 0.06 -0.02 -0.01 -0.04 2.56 2.55 1p6rA12 MET 1 HE3 0.03 0.01 -0.08 -0.04 2.10 2.01 1p6rA12 LYS 2 H -0.20 0.11 0.12 -0.55 8.42 7.90 1p6rA12 LYS 2 HA -0.16 -0.03 0.50 -0.75 4.32 3.88 1p6rA12 LYS 2 HB2 -1.01 0.00 0.21 -0.04 1.87 1.03 1p6rA12 LYS 2 HB3 -0.34 0.00 0.10 -0.04 1.79 1.51 1p6rA12 LYS 2 HG2 -0.30 -0.05 0.08 -0.04 1.46 1.15 1p6rA12 LYS 2 HG3 -0.79 -0.01 0.12 -0.04 1.46 0.74 1p6rA12 LYS 2 HD2 -0.85 0.01 0.15 -0.04 1.69 0.95 1p6rA12 LYS 2 HD3 -0.30 0.00 0.09 -0.04 1.68 1.44 1p6rA12 LYS 2 HE2 -0.13 -0.07 0.03 -0.04 2.99 2.78 1p6rA12 LYS 2 HE3 -0.14 -0.05 0.01 -0.04 2.99 2.76 1p6rA12 LYS 3 H 0.04 0.12 -0.03 -0.55 8.42 8.00 1p6rA12 LYS 3 HA 0.03 0.11 0.64 -0.75 4.32 4.35 1p6rA12 LYS 3 HB2 0.18 0.07 0.07 -0.04 1.87 2.15 1p6rA12 LYS 3 HB3 0.10 -0.14 0.15 -0.04 1.79 1.86 1p6rA12 LYS 3 HG2 0.05 -0.03 0.10 -0.04 1.46 1.53 1p6rA12 LYS 3 HG3 0.02 -0.07 0.09 -0.04 1.46 1.47 1p6rA12 LYS 3 HD2 -0.04 0.17 -0.32 -0.04 1.69 1.45 1p6rA12 LYS 3 HD3 -0.07 0.09 -0.11 -0.04 1.68 1.56 1p6rA12 LYS 3 HE2 -0.02 -0.09 0.00 -0.04 2.99 2.85 1p6rA12 LYS 3 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1p6rA12 ILE 4 H 0.07 0.03 0.09 -0.55 8.25 7.90 1p6rA12 ILE 4 HA 0.06 0.03 0.28 -0.75 4.18 3.80 1p6rA12 ILE 4 HB 0.06 -0.01 0.13 -0.04 1.89 2.04 1p6rA12 ILE 4 HG12 0.03 0.01 0.04 -0.04 1.49 1.53 1p6rA12 ILE 4 HG13 0.04 -0.03 0.09 -0.04 1.21 1.27 1p6rA12 ILE 4 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 1p6rA12 ILE 4 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 1p6rA12 PRO 5 HA 0.04 0.09 0.37 -0.51 4.44 4.44 1p6rA12 PRO 5 HB2 0.03 -0.07 -0.01 -0.04 2.28 2.19 1p6rA12 PRO 5 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.83 1p6rA12 PRO 5 HG2 0.15 -0.08 0.01 -0.04 2.03 2.07 1p6rA12 PRO 5 HG3 0.08 0.26 0.13 -0.04 2.03 2.47 1p6rA12 PRO 5 HD2 0.18 -0.02 -0.14 -0.04 3.68 3.66 1p6rA12 PRO 5 HD3 0.10 0.04 0.10 -0.04 3.65 3.84 1p6rA12 GLN 6 H 0.01 0.46 0.13 -0.55 8.47 8.52 1p6rA12 GLN 6 HA 0.06 0.28 0.41 -0.75 4.36 4.36 1p6rA12 GLN 6 HB2 -0.00 -0.12 0.22 -0.04 2.15 2.21 1p6rA12 GLN 6 HB3 0.01 -0.09 0.16 -0.04 2.02 2.06 1p6rA12 GLN 6 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 1p6rA12 GLN 6 HG3 0.03 0.12 -0.01 -0.04 2.39 2.48 1p6rA12 GLN 6 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1p6rA12 GLN 6 HE22 0.01 0.25 0.21 -0.04 7.69 8.11 1p6rA12 ILE 7 H -0.01 0.73 -0.45 -0.55 8.25 7.97 1p6rA12 ILE 7 HA -0.12 -0.07 0.40 -0.75 4.18 3.63 1p6rA12 ILE 7 HB -0.98 0.12 -0.01 -0.04 1.89 0.98 1p6rA12 ILE 7 HG12 -0.21 -0.08 -0.18 -0.04 1.49 0.98 1p6rA12 ILE 7 HG13 -0.20 0.04 -0.30 -0.04 1.21 0.72 1p6rA12 ILE 7 HG23 -0.33 -0.06 -0.24 -0.04 0.93 0.26 1p6rA12 ILE 7 HD13 -0.26 -0.01 -0.15 -0.04 0.88 0.41 1p6rA12 SER 8 H -0.07 0.05 0.18 -0.55 8.46 8.08 1p6rA12 SER 8 HA 0.06 0.26 0.72 -0.75 4.49 4.77 1p6rA12 SER 8 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 1p6rA12 SER 8 HB3 -0.01 0.17 0.05 -0.04 3.93 4.11 1p6rA12 ASP 9 H 0.03 0.21 0.13 -0.55 8.40 8.22 1p6rA12 ASP 9 HA 0.07 0.14 0.31 -0.75 4.63 4.40 1p6rA12 ASP 9 HB2 0.05 0.09 0.13 -0.04 2.71 2.95 1p6rA12 ASP 9 HB3 0.04 -0.07 0.17 -0.04 2.70 2.80 1p6rA12 ALA 10 H -0.03 0.13 -0.03 -0.55 8.40 7.93 1p6rA12 ALA 10 HA 0.02 0.10 0.33 -0.75 4.34 4.04 1p6rA12 ALA 10 HB3 -0.32 0.03 0.05 -0.04 1.41 1.12 1p6rA12 GLU 11 H -0.13 0.04 -0.33 -0.55 8.60 7.63 1p6rA12 GLU 11 HA -0.22 0.04 0.37 -0.75 4.29 3.73 1p6rA12 GLU 11 HB2 -0.13 0.04 0.11 -0.04 2.09 2.07 1p6rA12 GLU 11 HB3 -0.18 0.08 -0.03 -0.04 1.99 1.81 1p6rA12 GLU 11 HG2 -0.18 0.05 0.04 -0.04 2.34 2.21 1p6rA12 GLU 11 HG3 -0.16 -0.10 0.04 -0.04 2.34 2.08 1p6rA12 LEU 12 H -0.07 0.55 -0.21 -0.55 8.37 8.10 1p6rA12 LEU 12 HA -0.08 0.01 0.35 -0.75 4.35 3.88 1p6rA12 LEU 12 HB2 0.01 0.05 -0.04 -0.04 1.64 1.61 1p6rA12 LEU 12 HB3 0.07 0.09 0.10 -0.04 1.64 1.85 1p6rA12 LEU 12 HG 0.19 -0.03 -0.18 -0.04 1.64 1.58 1p6rA12 LEU 12 HD13 0.28 -0.01 -0.06 -0.04 0.93 1.10 1p6rA12 LEU 12 HD23 0.24 0.00 -0.11 -0.04 0.89 0.98 1p6rA12 GLU 13 H 0.05 0.59 -0.08 -0.55 8.60 8.61 1p6rA12 GLU 13 HA 0.11 0.02 0.40 -0.75 4.29 4.06 1p6rA12 GLU 13 HB2 0.29 0.09 0.16 -0.04 2.09 2.59 1p6rA12 GLU 13 HB3 0.25 -0.00 -0.02 -0.04 1.99 2.17 1p6rA12 GLU 13 HG2 0.13 0.13 -0.06 -0.04 2.34 2.50 1p6rA12 GLU 13 HG3 0.24 -0.05 -0.05 -0.04 2.34 2.45 1p6rA12 VAL 14 H -0.00 0.59 -0.13 -0.55 8.24 8.15 1p6rA12 VAL 14 HA 0.04 -0.01 0.38 -0.75 4.13 3.78 1p6rA12 VAL 14 HB -0.19 0.15 0.15 -0.04 2.12 2.18 1p6rA12 VAL 14 HG13 -0.22 -0.02 -0.15 -0.04 0.97 0.54 1p6rA12 VAL 14 HG23 -0.09 0.00 -0.01 -0.04 0.95 0.80 1p6rA12 MET 15 H -0.25 0.69 -0.12 -0.55 8.47 8.24 1p6rA12 MET 15 HA -0.72 -0.04 0.27 -0.75 4.52 3.27 1p6rA12 MET 15 HB2 -0.47 0.14 0.13 -0.04 2.15 1.91 1p6rA12 MET 15 HB3 -2.54 -0.04 -0.06 -0.04 2.03 -0.66 1p6rA12 MET 15 HG2 -0.51 -0.06 -0.01 -0.04 2.63 2.01 1p6rA12 MET 15 HG3 -0.41 -0.02 -0.18 -0.04 2.56 1.90 1p6rA12 MET 15 HE3 -1.19 -0.01 -0.06 -0.04 2.10 0.79 1p6rA12 LYS 16 H -0.01 0.55 -0.29 -0.55 8.42 8.12 1p6rA12 LYS 16 HA 0.46 -0.02 0.39 -0.75 4.32 4.39 1p6rA12 LYS 16 HB2 0.19 0.09 0.13 -0.04 1.87 2.24 1p6rA12 LYS 16 HB3 0.12 0.06 0.07 -0.04 1.79 1.99 1p6rA12 LYS 16 HG2 0.18 -0.03 0.01 -0.04 1.46 1.58 1p6rA12 LYS 16 HG3 0.29 -0.04 0.04 -0.04 1.46 1.71 1p6rA12 LYS 16 HD2 0.14 0.00 -0.01 -0.04 1.69 1.78 1p6rA12 LYS 16 HD3 0.11 0.01 -0.01 -0.04 1.68 1.74 1p6rA12 LYS 16 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1p6rA12 LYS 16 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 1p6rA12 VAL 17 H -0.03 0.46 -0.19 -0.55 8.24 7.93 1p6rA12 VAL 17 HA 0.04 -0.00 0.48 -0.75 4.13 3.89 1p6rA12 VAL 17 HB -0.06 0.19 0.19 -0.04 2.12 2.40 1p6rA12 VAL 17 HG13 -0.21 -0.03 -0.14 -0.04 0.97 0.55 1p6rA12 VAL 17 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1p6rA12 ILE 18 H -0.20 0.43 -0.14 -0.55 8.25 7.79 1p6rA12 ILE 18 HA -0.17 -0.08 0.24 -0.75 4.18 3.42 1p6rA12 ILE 18 HB -0.52 0.13 0.07 -0.04 1.89 1.52 1p6rA12 ILE 18 HG12 -0.23 -0.10 -0.07 -0.04 1.49 1.04 1p6rA12 ILE 18 HG13 -0.29 0.19 -0.13 -0.04 1.21 0.94 1p6rA12 ILE 18 HG23 -0.16 -0.02 -0.11 -0.04 0.93 0.61 1p6rA12 ILE 18 HD13 -0.33 -0.03 -0.12 -0.04 0.88 0.36 1p6rA12 TRP 19 H 0.01 0.50 -0.25 -0.55 7.97 7.68 1p6rA12 TRP 19 HA 0.04 0.11 0.54 -0.75 4.62 4.56 1p6rA12 TRP 19 HB2 0.02 0.07 0.14 -0.04 3.23 3.42 1p6rA12 TRP 19 HB3 0.03 -0.11 0.01 -0.04 3.23 3.12 1p6rA12 TRP 19 HD1 0.03 0.13 0.03 -0.04 7.22 7.36 1p6rA12 TRP 19 HE1 0.01 0.61 0.17 -0.04 10.20 10.95 1p6rA12 TRP 19 HE3 0.02 0.01 -0.25 -0.04 7.59 7.33 1p6rA12 TRP 19 HZ2 -0.02 0.03 -0.34 -0.04 7.44 7.07 1p6rA12 TRP 19 HZ3 -0.00 0.01 -0.08 -0.04 7.13 7.02 1p6rA12 TRP 19 HH2 -0.08 -0.00 -0.15 -0.04 7.19 6.92 1p6rA12 LYS 20 H 0.22 0.50 -0.02 -0.55 8.42 8.57 1p6rA12 LYS 20 HA 0.16 -0.04 0.56 -0.75 4.32 4.25 1p6rA12 LYS 20 HB2 0.29 0.08 0.23 -0.04 1.87 2.43 1p6rA12 LYS 20 HB3 0.17 -0.11 0.02 -0.04 1.79 1.84 1p6rA12 LYS 20 HG2 0.17 0.15 0.09 -0.04 1.46 1.83 1p6rA12 LYS 20 HG3 0.13 -0.08 0.00 -0.04 1.46 1.47 1p6rA12 LYS 20 HD2 0.08 -0.05 0.02 -0.04 1.69 1.70 1p6rA12 LYS 20 HD3 0.10 0.02 0.05 -0.04 1.68 1.81 1p6rA12 LYS 20 HE2 0.06 -0.04 0.00 -0.04 2.99 2.98 1p6rA12 LYS 20 HE3 0.10 0.00 -0.01 -0.04 2.99 3.05 1p6rA12 HIS 21 H 0.38 0.33 -0.09 -0.55 8.41 8.49 1p6rA12 HIS 21 HA 0.05 -0.06 0.55 -0.75 4.63 4.42 1p6rA12 HIS 21 HB2 0.04 0.12 0.00 -0.04 3.26 3.39 1p6rA12 HIS 21 HB3 0.04 -0.06 0.20 -0.04 3.20 3.34 1p6rA12 HIS 21 HD2 0.02 -0.13 0.07 -0.04 6.97 6.89 1p6rA12 HIS 21 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 1p6rA12 SER 22 H 0.11 -0.02 0.18 -0.55 8.46 8.18 1p6rA12 SER 22 HA 0.10 0.10 0.40 -0.75 4.49 4.34 1p6rA12 SER 22 HB2 0.07 -0.10 0.11 -0.04 3.95 3.99 1p6rA12 SER 22 HB3 0.06 -0.00 0.06 -0.04 3.93 4.00 1p6rA12 SER 23 H 0.11 0.14 -0.01 -0.55 8.46 8.16 1p6rA12 SER 23 HA 0.10 0.35 0.11 -0.75 4.49 4.29 1p6rA12 SER 23 HB2 0.07 -0.17 -0.01 -0.04 3.95 3.81 1p6rA12 SER 23 HB3 0.08 0.14 0.15 -0.04 3.93 4.26 1p6rA12 ILE 24 H 0.09 0.40 0.22 -0.55 8.25 8.40 1p6rA12 ILE 24 HA 0.08 0.04 0.76 -0.75 4.18 4.31 1p6rA12 ILE 24 HB -0.08 0.26 -0.36 -0.04 1.89 1.67 1p6rA12 ILE 24 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.24 1p6rA12 ILE 24 HG13 -0.06 -0.07 0.09 -0.04 1.21 1.13 1p6rA12 ILE 24 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.86 1p6rA12 ILE 24 HD13 -0.61 0.04 -0.23 -0.04 0.88 0.04 1p6rA12 ASN 25 H 0.05 0.14 0.17 -0.55 8.53 8.34 1p6rA12 ASN 25 HA -0.01 0.21 0.74 -0.75 4.76 4.95 1p6rA12 ASN 25 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.89 1p6rA12 ASN 25 HB3 0.03 0.11 0.07 -0.04 2.79 2.95 1p6rA12 ASN 25 HD21 0.03 0.10 0.04 -0.04 7.03 7.16 1p6rA12 ASN 25 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 1p6rA12 THR 26 H -0.16 0.23 0.16 -0.55 8.28 7.97 1p6rA12 THR 26 HA -0.06 0.13 0.35 -0.75 4.39 4.05 1p6rA12 THR 26 HB -0.25 0.03 0.10 -0.04 4.32 4.16 1p6rA12 THR 26 HG23 -0.75 0.03 0.07 -0.04 1.22 0.53 1p6rA12 ASN 27 H -0.05 0.07 -0.14 -0.55 8.53 7.87 1p6rA12 ASN 27 HA -0.03 0.10 0.41 -0.75 4.76 4.48 1p6rA12 ASN 27 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 1p6rA12 ASN 27 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 1p6rA12 ASN 27 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.79 1p6rA12 ASN 27 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 1p6rA12 GLU 28 H -0.00 0.03 -0.27 -0.55 8.60 7.82 1p6rA12 GLU 28 HA 0.03 0.06 0.38 -0.75 4.29 4.01 1p6rA12 GLU 28 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1p6rA12 GLU 28 HB3 0.07 0.09 0.04 -0.04 1.99 2.15 1p6rA12 GLU 28 HG2 0.09 0.07 0.06 -0.04 2.34 2.52 1p6rA12 GLU 28 HG3 0.05 -0.10 0.07 -0.04 2.34 2.31 1p6rA12 VAL 29 H -0.04 0.55 -0.19 -0.55 8.24 8.01 1p6rA12 VAL 29 HA -0.13 0.05 0.33 -0.75 4.13 3.63 1p6rA12 VAL 29 HB -0.03 0.09 -0.05 -0.04 2.12 2.09 1p6rA12 VAL 29 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.70 1p6rA12 VAL 29 HG23 -0.24 0.00 -0.07 -0.04 0.95 0.61 1p6rA12 ILE 30 H -0.06 0.66 -0.02 -0.55 8.25 8.29 1p6rA12 ILE 30 HA -0.02 -0.01 0.36 -0.75 4.18 3.75 1p6rA12 ILE 30 HB -0.03 0.05 0.15 -0.04 1.89 2.02 1p6rA12 ILE 30 HG12 -0.06 -0.05 0.00 -0.04 1.49 1.34 1p6rA12 ILE 30 HG13 -0.08 0.18 0.08 -0.04 1.21 1.36 1p6rA12 ILE 30 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1p6rA12 ILE 30 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1p6rA12 LYS 31 H -0.02 0.63 -0.11 -0.55 8.42 8.37 1p6rA12 LYS 31 HA -0.01 -0.00 0.40 -0.75 4.32 3.96 1p6rA12 LYS 31 HB2 0.01 0.06 0.20 -0.04 1.87 2.09 1p6rA12 LYS 31 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1p6rA12 LYS 31 HG2 -0.00 0.03 0.10 -0.04 1.46 1.54 1p6rA12 LYS 31 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.32 1p6rA12 LYS 31 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1p6rA12 LYS 31 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1p6rA12 LYS 31 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1p6rA12 LYS 31 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1p6rA12 GLU 32 H -0.01 0.71 0.03 -0.55 8.60 8.79 1p6rA12 GLU 32 HA 0.00 -0.02 0.38 -0.75 4.29 3.90 1p6rA12 GLU 32 HB2 -0.08 0.12 0.16 -0.04 2.09 2.26 1p6rA12 GLU 32 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.86 1p6rA12 GLU 32 HG2 -0.05 0.00 0.00 -0.04 2.34 2.25 1p6rA12 GLU 32 HG3 0.08 -0.02 0.05 -0.04 2.34 2.41 1p6rA12 LEU 33 H -0.01 0.67 -0.09 -0.55 8.37 8.39 1p6rA12 LEU 33 HA 0.06 -0.02 0.45 -0.75 4.35 4.09 1p6rA12 LEU 33 HB2 0.06 0.11 0.14 -0.04 1.64 1.90 1p6rA12 LEU 33 HB3 0.30 -0.06 0.01 -0.04 1.64 1.85 1p6rA12 LEU 33 HG 0.24 -0.05 0.02 -0.04 1.64 1.80 1p6rA12 LEU 33 HD13 -0.04 0.03 0.01 -0.04 0.93 0.90 1p6rA12 LEU 33 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.66 1p6rA12 SER 34 H 0.01 0.63 -0.03 -0.55 8.46 8.52 1p6rA12 SER 34 HA -0.03 0.08 0.49 -0.75 4.49 4.27 1p6rA12 SER 34 HB2 -0.01 0.06 0.17 -0.04 3.95 4.13 1p6rA12 SER 34 HB3 -0.02 -0.11 0.06 -0.04 3.93 3.82 1p6rA12 LYS 35 H -0.04 0.61 -0.13 -0.55 8.42 8.31 1p6rA12 LYS 35 HA -0.06 -0.03 0.45 -0.75 4.32 3.92 1p6rA12 LYS 35 HB2 -0.03 0.10 0.17 -0.04 1.87 2.07 1p6rA12 LYS 35 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 1p6rA12 LYS 35 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 1p6rA12 LYS 35 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1p6rA12 LYS 35 HD2 -0.00 -0.08 -0.08 -0.04 1.69 1.49 1p6rA12 LYS 35 HD3 0.00 -0.02 -0.39 -0.04 1.68 1.23 1p6rA12 LYS 35 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1p6rA12 LYS 35 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1p6rA12 THR 36 H -0.09 0.65 -0.00 -0.55 8.28 8.28 1p6rA12 THR 36 HA -0.12 -0.01 0.48 -0.75 4.39 3.99 1p6rA12 THR 36 HB -0.12 -0.09 0.02 -0.04 4.32 4.09 1p6rA12 THR 36 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 1p6rA12 SER 37 H -0.39 0.78 0.01 -0.55 8.46 8.32 1p6rA12 SER 37 HA -0.53 0.06 0.53 -0.75 4.49 3.80 1p6rA12 SER 37 HB2 -2.53 -0.02 -0.05 -0.04 3.95 1.30 1p6rA12 SER 37 HB3 -1.97 -0.09 -0.06 -0.04 3.93 1.77 1p6rA12 THR 38 H -0.43 0.12 0.05 -0.55 8.28 7.47 1p6rA12 THR 38 HA -0.15 0.18 0.41 -0.75 4.39 4.08 1p6rA12 THR 38 HB -0.06 -0.04 0.13 -0.04 4.32 4.32 1p6rA12 THR 38 HG23 -0.11 0.02 0.03 -0.04 1.22 1.12 1p6rA12 TRP 39 H -0.07 0.77 0.28 -0.55 7.97 8.39 1p6rA12 TRP 39 HA -0.02 0.04 0.79 -0.75 4.62 4.67 1p6rA12 TRP 39 HB2 -0.04 0.10 -0.04 -0.04 3.23 3.21 1p6rA12 TRP 39 HB3 -0.04 -0.11 -0.07 -0.04 3.23 2.97 1p6rA12 TRP 39 HD1 -0.02 0.10 -0.13 -0.04 7.22 7.13 1p6rA12 TRP 39 HE1 -0.02 -0.00 -0.10 -0.04 10.20 10.04 1p6rA12 TRP 39 HE3 -0.06 -0.01 -0.09 -0.04 7.59 7.39 1p6rA12 TRP 39 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 1p6rA12 TRP 39 HZ3 -0.06 0.01 -0.07 -0.04 7.13 6.96 1p6rA12 TRP 39 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.07 1p6rA12 SER 40 H 0.15 0.07 0.13 -0.55 8.46 8.27 1p6rA12 SER 40 HA 0.06 0.24 0.49 -0.75 4.49 4.52 1p6rA12 SER 40 HB2 0.03 0.07 0.16 -0.04 3.95 4.18 1p6rA12 SER 40 HB3 0.05 0.13 0.13 -0.04 3.93 4.20 1p6rA12 PRO 41 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1p6rA12 PRO 41 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1p6rA12 PRO 41 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1p6rA12 PRO 41 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 1p6rA12 PRO 41 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1p6rA12 PRO 41 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1p6rA12 PRO 41 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 1p6rA12 LYS 42 H 0.02 0.12 -0.27 -0.55 8.42 7.73 1p6rA12 LYS 42 HA 0.00 0.12 0.48 -0.75 4.32 4.17 1p6rA12 LYS 42 HB2 0.01 0.05 0.07 -0.04 1.87 1.95 1p6rA12 LYS 42 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1p6rA12 LYS 42 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1p6rA12 LYS 42 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1p6rA12 LYS 42 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1p6rA12 LYS 42 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1p6rA12 LYS 42 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1p6rA12 LYS 42 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1p6rA12 THR 43 H 0.02 0.02 -0.18 -0.55 8.28 7.58 1p6rA12 THR 43 HA -0.06 0.07 0.37 -0.75 4.39 4.01 1p6rA12 THR 43 HB 0.09 0.13 0.07 -0.04 4.32 4.57 1p6rA12 THR 43 HG23 -0.18 0.03 -0.03 -0.04 1.22 1.00 1p6rA12 ILE 44 H 0.02 0.67 -0.28 -0.55 8.25 8.11 1p6rA12 ILE 44 HA -0.09 0.02 0.30 -0.75 4.18 3.65 1p6rA12 ILE 44 HB 0.00 0.03 0.10 -0.04 1.89 1.99 1p6rA12 ILE 44 HG12 0.15 -0.03 -0.07 -0.04 1.49 1.50 1p6rA12 ILE 44 HG13 0.17 -0.03 -0.19 -0.04 1.21 1.11 1p6rA12 ILE 44 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1p6rA12 ILE 44 HD13 0.08 0.01 -0.11 -0.04 0.88 0.82 1p6rA12 GLN 45 H -0.03 0.65 -0.09 -0.55 8.47 8.46 1p6rA12 GLN 45 HA -0.03 -0.03 0.41 -0.75 4.36 3.96 1p6rA12 GLN 45 HB2 0.00 0.09 0.21 -0.04 2.15 2.41 1p6rA12 GLN 45 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1p6rA12 GLN 45 HG2 0.05 -0.06 0.05 -0.04 2.40 2.40 1p6rA12 GLN 45 HG3 -0.00 0.05 0.11 -0.04 2.39 2.51 1p6rA12 GLN 45 HE21 0.01 0.34 -0.39 -0.04 6.97 6.88 1p6rA12 GLN 45 HE22 0.02 -0.06 -0.13 -0.04 7.69 7.49 1p6rA12 THR 46 H -0.05 0.62 -0.29 -0.55 8.28 8.00 1p6rA12 THR 46 HA -0.05 0.00 0.42 -0.75 4.39 4.01 1p6rA12 THR 46 HB -0.10 0.12 0.16 -0.04 4.32 4.45 1p6rA12 THR 46 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 1p6rA12 MET 47 H -0.16 0.67 -0.03 -0.55 8.47 8.40 1p6rA12 MET 47 HA -0.20 -0.04 0.38 -0.75 4.52 3.91 1p6rA12 MET 47 HB2 -0.27 0.11 0.13 -0.04 2.15 2.09 1p6rA12 MET 47 HB3 -0.31 -0.05 -0.04 -0.04 2.03 1.58 1p6rA12 MET 47 HG2 -0.40 -0.09 -0.03 -0.04 2.63 2.08 1p6rA12 MET 47 HG3 -0.36 0.14 0.02 -0.04 2.56 2.32 1p6rA12 MET 47 HE3 -1.15 -0.02 -0.06 -0.04 2.10 0.83 1p6rA12 LEU 48 H -0.17 0.68 -0.16 -0.55 8.37 8.17 1p6rA12 LEU 48 HA -0.27 0.01 0.38 -0.75 4.35 3.72 1p6rA12 LEU 48 HB2 -0.14 0.10 0.15 -0.04 1.64 1.71 1p6rA12 LEU 48 HB3 -0.32 -0.04 -0.06 -0.04 1.64 1.18 1p6rA12 LEU 48 HG -0.31 0.03 -0.04 -0.04 1.64 1.27 1p6rA12 LEU 48 HD13 -0.26 -0.03 -0.20 -0.04 0.93 0.40 1p6rA12 LEU 48 HD23 -1.10 -0.01 -0.08 -0.04 0.89 -0.34 1p6rA12 LEU 49 H -0.05 0.69 -0.03 -0.55 8.37 8.43 1p6rA12 LEU 49 HA 0.04 -0.03 0.36 -0.75 4.35 3.97 1p6rA12 LEU 49 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 1p6rA12 LEU 49 HB3 -0.02 0.11 0.18 -0.04 1.64 1.87 1p6rA12 LEU 49 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 1p6rA12 LEU 49 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1p6rA12 LEU 49 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.66 1p6rA12 ARG 50 H -0.08 0.66 -0.25 -0.55 8.46 8.24 1p6rA12 ARG 50 HA -0.05 -0.01 0.47 -0.75 4.34 4.00 1p6rA12 ARG 50 HB2 -0.12 0.10 0.22 -0.04 1.90 2.06 1p6rA12 ARG 50 HB3 -0.09 -0.05 0.04 -0.04 1.80 1.67 1p6rA12 ARG 50 HG2 -0.07 0.12 0.03 -0.04 1.67 1.70 1p6rA12 ARG 50 HG3 -0.10 -0.09 -0.05 -0.04 1.67 1.38 1p6rA12 ARG 50 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 1p6rA12 ARG 50 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.14 1p6rA12 LEU 51 H -0.12 0.71 0.03 -0.55 8.37 8.44 1p6rA12 LEU 51 HA -0.10 0.00 0.19 -0.75 4.35 3.68 1p6rA12 LEU 51 HB2 -0.16 0.14 0.13 -0.04 1.64 1.70 1p6rA12 LEU 51 HB3 -0.14 -0.08 -0.10 -0.04 1.64 1.28 1p6rA12 LEU 51 HG -0.18 -0.05 0.04 -0.04 1.64 1.41 1p6rA12 LEU 51 HD13 -0.27 0.03 -0.06 -0.04 0.93 0.58 1p6rA12 LEU 51 HD23 -0.20 0.00 -0.11 -0.04 0.89 0.54 1p6rA12 ILE 52 H -0.02 0.50 -0.46 -0.55 8.25 7.71 1p6rA12 ILE 52 HA 0.03 0.08 0.59 -0.75 4.18 4.13 1p6rA12 ILE 52 HB 0.06 0.14 0.15 -0.04 1.89 2.19 1p6rA12 ILE 52 HG12 0.16 -0.03 -0.37 -0.04 1.49 1.21 1p6rA12 ILE 52 HG13 0.08 0.04 -0.14 -0.04 1.21 1.15 1p6rA12 ILE 52 HG23 0.07 0.01 -0.07 -0.04 0.93 0.90 1p6rA12 ILE 52 HD13 0.31 -0.04 -0.22 -0.04 0.88 0.90 1p6rA12 LYS 53 H -0.00 0.55 0.12 -0.55 8.42 8.53 1p6rA12 LYS 53 HA 0.01 0.03 0.47 -0.75 4.32 4.07 1p6rA12 LYS 53 HB2 -0.01 0.07 0.20 -0.04 1.87 2.09 1p6rA12 LYS 53 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.79 1p6rA12 LYS 53 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1p6rA12 LYS 53 HG3 0.01 0.10 0.13 -0.04 1.46 1.66 1p6rA12 LYS 53 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1p6rA12 LYS 53 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1p6rA12 LYS 53 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1p6rA12 LYS 53 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1p6rA12 LYS 54 H -0.02 0.76 -0.11 -0.55 8.42 8.49 1p6rA12 LYS 54 HA -0.01 0.06 0.39 -0.75 4.32 4.00 1p6rA12 LYS 54 HB2 -0.06 -0.04 -0.24 -0.04 1.87 1.49 1p6rA12 LYS 54 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 1p6rA12 LYS 54 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 1p6rA12 LYS 54 HG3 -0.06 -0.15 -0.08 -0.04 1.46 1.13 1p6rA12 LYS 54 HD2 -0.02 0.21 0.09 -0.04 1.69 1.93 1p6rA12 LYS 54 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1p6rA12 LYS 54 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.84 1p6rA12 LYS 54 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1p6rA12 GLY 55 H 0.00 0.47 -0.74 -0.55 8.43 7.62 1p6rA12 GLY 55 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 1p6rA12 GLY 55 HA3 0.02 -0.01 0.11 -0.51 4.01 3.62 1p6rA12 ALA 56 H -0.01 0.44 -0.10 -0.55 8.40 8.19 1p6rA12 ALA 56 HA 0.04 0.12 0.95 -0.75 4.34 4.68 1p6rA12 ALA 56 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.19 1p6rA12 LEU 57 H -0.00 0.46 0.10 -0.55 8.37 8.38 1p6rA12 LEU 57 HA 0.04 0.09 0.97 -0.75 4.35 4.70 1p6rA12 LEU 57 HB2 -0.04 -0.06 -0.31 -0.04 1.64 1.19 1p6rA12 LEU 57 HB3 0.09 0.00 -0.22 -0.04 1.64 1.48 1p6rA12 LEU 57 HG 0.05 0.09 -0.19 -0.04 1.64 1.55 1p6rA12 LEU 57 HD13 -0.17 0.02 -0.19 -0.04 0.93 0.55 1p6rA12 LEU 57 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 1p6rA12 ASN 58 H 0.11 0.57 0.31 -0.55 8.53 8.98 1p6rA12 ASN 58 HA 0.07 0.08 0.60 -0.75 4.76 4.76 1p6rA12 ASN 58 HB2 0.04 0.06 -0.02 -0.04 2.88 2.92 1p6rA12 ASN 58 HB3 0.06 0.11 0.04 -0.04 2.79 2.95 1p6rA12 ASN 58 HD21 0.05 -0.05 -0.27 -0.04 7.03 6.73 1p6rA12 ASN 58 HD22 0.01 0.03 -0.14 -0.04 7.74 7.60 1p6rA12 HIS 59 H -0.07 0.27 0.20 -0.55 8.41 8.27 1p6rA12 HIS 59 HA 0.02 0.17 0.90 -0.75 4.63 4.96 1p6rA12 HIS 59 HB2 -0.32 0.05 -0.12 -0.04 3.26 2.84 1p6rA12 HIS 59 HB3 0.05 -0.02 -0.21 -0.04 3.20 2.98 1p6rA12 HIS 59 HD2 0.12 0.02 -0.11 -0.04 6.97 6.95 1p6rA12 HIS 59 HE1 -0.31 -0.02 -0.16 -0.04 7.75 7.23 1p6rA12 HIS 60 H 0.17 0.74 0.33 -0.55 8.41 9.11 1p6rA12 HIS 60 HA -0.05 0.14 0.77 -0.75 4.63 4.74 1p6rA12 HIS 60 HB2 -0.01 0.08 -0.06 -0.04 3.26 3.24 1p6rA12 HIS 60 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 1p6rA12 HIS 60 HD2 -0.02 0.04 0.03 -0.04 6.97 6.97 1p6rA12 HIS 60 HE1 0.01 -0.03 -0.16 -0.04 7.75 7.53 1p6rA12 LYS 61 H -0.63 0.22 0.10 -0.55 8.42 7.55 1p6rA12 LYS 61 HA -0.06 0.06 0.59 -0.75 4.32 4.16 1p6rA12 LYS 61 HB2 -0.13 0.08 -0.06 -0.04 1.87 1.72 1p6rA12 LYS 61 HB3 -0.14 0.02 -0.01 -0.04 1.79 1.62 1p6rA12 LYS 61 HG2 -0.26 -0.00 0.13 -0.04 1.46 1.29 1p6rA12 LYS 61 HG3 -0.30 -0.02 0.19 -0.04 1.46 1.29 1p6rA12 LYS 61 HD2 -0.10 0.03 0.02 -0.04 1.69 1.60 1p6rA12 LYS 61 HD3 -0.11 0.02 0.01 -0.04 1.68 1.55 1p6rA12 LYS 61 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1p6rA12 LYS 61 HE3 -0.10 0.01 0.04 -0.04 2.99 2.90 1p6rA12 GLU 62 H 0.03 0.48 0.38 -0.55 8.60 8.94 1p6rA12 GLU 62 HA 0.15 0.12 0.59 -0.75 4.29 4.39 1p6rA12 GLU 62 HB2 0.19 -0.00 0.06 -0.04 2.09 2.29 1p6rA12 GLU 62 HB3 0.08 -0.02 0.19 -0.04 1.99 2.20 1p6rA12 GLU 62 HG2 0.07 -0.05 0.03 -0.04 2.34 2.35 1p6rA12 GLU 62 HG3 0.11 0.06 0.01 -0.04 2.34 2.48 1p6rA12 GLY 63 H -0.01 0.53 -0.07 -0.55 8.43 8.33 1p6rA12 GLY 63 HA2 0.00 0.06 0.34 -0.51 4.01 3.91 1p6rA12 GLY 63 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1p6rA12 ARG 64 H 0.03 0.43 0.53 -0.55 8.46 8.89 1p6rA12 ARG 64 HA 0.02 0.15 0.69 -0.75 4.34 4.45 1p6rA12 ARG 64 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 1p6rA12 ARG 64 HB3 0.03 -0.02 0.16 -0.04 1.80 1.92 1p6rA12 ARG 64 HG2 0.03 -0.05 -0.16 -0.04 1.67 1.46 1p6rA12 ARG 64 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 1p6rA12 ARG 64 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 1p6rA12 ARG 64 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 1p6rA12 VAL 65 H 0.05 0.36 0.18 -0.55 8.24 8.28 1p6rA12 VAL 65 HA 0.12 0.19 0.80 -0.75 4.13 4.48 1p6rA12 VAL 65 HB -0.03 -0.21 0.15 -0.04 2.12 1.99 1p6rA12 VAL 65 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1p6rA12 VAL 65 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 1p6rA12 PHE 66 H -0.02 0.12 0.19 -0.55 8.34 8.08 1p6rA12 PHE 66 HA -0.11 0.14 1.15 -0.75 4.62 5.05 1p6rA12 PHE 66 HB2 -0.30 0.09 -0.11 -0.04 3.15 2.79 1p6rA12 PHE 66 HB3 -0.15 0.02 -0.11 -0.04 3.06 2.79 1p6rA12 PHE 66 HD2 -0.64 0.02 -0.07 -0.04 7.28 6.54 1p6rA12 PHE 66 HE2 -0.11 0.04 -0.02 -0.04 7.38 7.24 1p6rA12 PHE 66 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 1p6rA12 VAL 67 H 0.07 0.67 0.38 -0.55 8.24 8.82 1p6rA12 VAL 67 HA -0.06 0.14 0.82 -0.75 4.13 4.29 1p6rA12 VAL 67 HB 0.13 0.02 0.10 -0.04 2.12 2.33 1p6rA12 VAL 67 HG13 0.07 0.01 -0.25 -0.04 0.97 0.75 1p6rA12 VAL 67 HG23 0.06 -0.03 -0.08 -0.04 0.95 0.86 1p6rA12 TYR 68 H 0.09 0.69 0.36 -0.55 8.29 8.89 1p6rA12 TYR 68 HA 0.12 0.12 0.85 -0.75 4.56 4.90 1p6rA12 TYR 68 HB2 -0.05 -0.01 0.17 -0.04 3.06 3.13 1p6rA12 TYR 68 HB3 -0.03 0.06 -0.04 -0.04 2.98 2.93 1p6rA12 TYR 68 HD2 -0.03 0.07 -0.12 -0.04 7.15 7.03 1p6rA12 TYR 68 HE2 -0.19 -0.05 -0.10 -0.04 6.85 6.47 1p6rA12 THR 69 H 0.16 0.63 0.32 -0.55 8.28 8.84 1p6rA12 THR 69 HA 0.09 0.17 0.75 -0.75 4.39 4.65 1p6rA12 THR 69 HB 0.07 0.09 -0.05 -0.04 4.32 4.39 1p6rA12 THR 69 HG23 0.06 -0.02 -0.16 -0.04 1.22 1.06 1p6rA12 PRO 70 HA 0.04 -0.02 0.64 -0.51 4.44 4.59 1p6rA12 PRO 70 HB2 0.26 0.24 0.06 -0.04 2.28 2.81 1p6rA12 PRO 70 HB3 -0.16 -0.07 0.02 -0.04 2.02 1.77 1p6rA12 PRO 70 HG2 0.26 0.04 0.09 -0.04 2.03 2.39 1p6rA12 PRO 70 HG3 0.18 0.12 -0.01 -0.04 2.03 2.28 1p6rA12 PRO 70 HD2 0.11 0.09 0.28 -0.04 3.68 4.12 1p6rA12 PRO 70 HD3 0.07 0.18 0.12 -0.04 3.65 3.97 1p6rA12 ASN 71 H 0.08 0.62 0.46 -0.55 8.53 9.14 1p6rA12 ASN 71 HA 0.08 0.01 0.40 -0.75 4.76 4.50 1p6rA12 ASN 71 HB2 0.06 -0.03 -0.10 -0.04 2.88 2.78 1p6rA12 ASN 71 HB3 0.08 0.05 0.03 -0.04 2.79 2.91 1p6rA12 ASN 71 HD21 0.06 0.02 0.04 -0.04 7.03 7.11 1p6rA12 ASN 71 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.67 1p6rA12 ILE 72 H 0.20 0.15 0.02 -0.55 8.25 8.07 1p6rA12 ILE 72 HA 0.12 0.14 0.79 -0.75 4.18 4.48 1p6rA12 ILE 72 HB 0.13 -0.06 0.13 -0.04 1.89 2.06 1p6rA12 ILE 72 HG12 0.48 0.04 -0.28 -0.04 1.49 1.68 1p6rA12 ILE 72 HG13 0.24 0.02 -0.04 -0.04 1.21 1.39 1p6rA12 ILE 72 HG23 0.11 0.03 -0.04 -0.04 0.93 0.99 1p6rA12 ILE 72 HD13 0.26 -0.00 0.05 -0.04 0.88 1.15 1p6rA12 ASP 73 H 0.01 0.10 0.13 -0.55 8.40 8.10 1p6rA12 ASP 73 HA -0.27 0.27 0.75 -0.75 4.63 4.63 1p6rA12 ASP 73 HB2 -0.06 0.12 0.01 -0.04 2.71 2.74 1p6rA12 ASP 73 HB3 -0.14 -0.05 0.04 -0.04 2.70 2.51 1p6rA12 GLU 74 H -1.32 0.25 0.13 -0.55 8.60 7.11 1p6rA12 GLU 74 HA -2.00 0.05 0.34 -0.75 4.29 1.93 1p6rA12 GLU 74 HB2 -0.41 -0.08 0.20 -0.04 2.09 1.76 1p6rA12 GLU 74 HB3 -0.35 0.14 0.12 -0.04 1.99 1.86 1p6rA12 GLU 74 HG2 -0.45 0.01 0.06 -0.04 2.34 1.91 1p6rA12 GLU 74 HG3 -0.59 0.05 0.12 -0.04 2.34 1.88 1p6rA12 SER 75 H -0.32 0.08 -0.13 -0.55 8.46 7.54 1p6rA12 SER 75 HA -0.12 0.02 0.03 -0.75 4.49 3.67 1p6rA12 SER 75 HB2 -0.12 0.01 -0.07 -0.04 3.95 3.73 1p6rA12 SER 75 HB3 -0.08 0.04 -0.01 -0.04 3.93 3.84 1p6rA12 ASP 76 H -0.18 0.53 -0.49 -0.55 8.40 7.72 1p6rA12 ASP 76 HA 0.02 0.02 0.41 -0.75 4.63 4.33 1p6rA12 ASP 76 HB2 0.04 -0.12 0.12 -0.04 2.71 2.71 1p6rA12 ASP 76 HB3 0.11 0.07 0.02 -0.04 2.70 2.87 1p6rA12 TYR 77 H 0.04 0.51 -0.09 -0.55 8.29 8.20 1p6rA12 TYR 77 HA 0.02 0.15 0.83 -0.75 4.56 4.81 1p6rA12 TYR 77 HB2 0.17 -0.02 -0.01 -0.04 3.06 3.17 1p6rA12 TYR 77 HB3 0.12 -0.03 -0.10 -0.04 2.98 2.93 1p6rA12 TYR 77 HD2 0.08 -0.02 -0.20 -0.04 7.15 6.97 1p6rA12 TYR 77 HE2 0.05 0.13 -0.00 -0.04 6.85 6.98 1p6rA12 ILE 78 H -0.00 0.60 0.12 -0.55 8.25 8.42 1p6rA12 ILE 78 HA 0.02 0.13 0.75 -0.75 4.18 4.33 1p6rA12 ILE 78 HB 0.05 -0.04 0.06 -0.04 1.89 1.91 1p6rA12 ILE 78 HG12 0.21 -0.06 -0.35 -0.04 1.49 1.26 1p6rA12 ILE 78 HG13 0.16 -0.02 -0.10 -0.04 1.21 1.21 1p6rA12 ILE 78 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 1p6rA12 ILE 78 HD13 0.08 0.04 -0.05 -0.04 0.88 0.91 1p6rA12 GLU 79 H -0.02 0.20 -0.03 -0.55 8.60 8.20 1p6rA12 GLU 79 HA -0.07 -0.02 0.50 -0.75 4.29 3.95 1p6rA12 GLU 79 HB2 -0.04 0.07 0.05 -0.04 2.09 2.13 1p6rA12 GLU 79 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 1p6rA12 GLU 79 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1p6rA12 GLU 79 HG3 -0.03 0.12 -0.17 -0.04 2.34 2.21 1p6rA12 VAL 80 H -0.09 0.14 0.21 -0.55 8.24 7.95 1p6rA12 VAL 80 HA -0.02 0.06 0.40 -0.75 4.13 3.82 1p6rA12 VAL 80 HB -0.06 0.02 0.08 -0.04 2.12 2.12 1p6rA12 VAL 80 HG13 -0.08 -0.02 0.01 -0.04 0.97 0.84 1p6rA12 VAL 80 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1p6rA12 LYS 81 H -0.01 0.27 0.23 -0.55 8.42 8.35 1p6rA12 LYS 81 HA -0.01 0.14 0.62 -0.75 4.32 4.31 1p6rA12 LYS 81 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.77 1p6rA12 LYS 81 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 1p6rA12 LYS 81 HG2 -0.02 0.11 -0.20 -0.04 1.46 1.31 1p6rA12 LYS 81 HG3 -0.01 0.13 -0.49 -0.04 1.46 1.05 1p6rA12 LYS 81 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1p6rA12 LYS 81 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1p6rA12 LYS 81 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1p6rA12 LYS 81 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.86 1p6rA12 SER 82 H -0.01 0.34 0.04 -0.55 8.46 8.29 1p6rA12 SER 82 HA 0.00 0.14 0.34 -0.75 4.49 4.22 1p6rA12 SER 82 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1p6rA12 SER 82 HB3 0.00 0.13 -0.14 -0.04 3.93 3.88