============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 10.113 16.112 -21.862 -99.200 -91.000 HIS 5 0.900 11.781 14.342 -9.749 -99.200 -91.000 HIS 10 0.900 3.374 6.231 0.344 -99.200 -91.000 HIS 49 0.900 -2.794 10.627 -0.865 -99.200 -91.000 HIS 53 0.900 -5.808 7.428 8.214 -99.200 -91.000 TYR 58 0.840 -10.490 6.784 4.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3oA8 HIS -9 H -0.22 0.00 0.09 -0.55 8.41 7.73 1t3oA8 HIS -9 HA 0.00 -0.13 0.18 -0.75 4.63 3.93 1t3oA8 HIS -9 HB2 -0.00 -0.05 -0.02 -0.04 3.26 3.16 1t3oA8 HIS -9 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 1t3oA8 HIS -9 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.74 1t3oA8 HIS -9 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1t3oA8 SER -8 H 0.07 0.09 0.06 -0.55 8.46 8.13 1t3oA8 SER -8 HA 0.03 -0.05 0.39 -0.75 4.49 4.09 1t3oA8 SER -8 HB2 0.08 -0.03 -0.09 -0.04 3.95 3.88 1t3oA8 SER -8 HB3 -0.06 0.22 0.23 -0.04 3.93 4.29 1t3oA8 SER -7 H 0.01 0.08 0.06 -0.55 8.46 8.06 1t3oA8 SER -7 HA 0.01 0.32 0.87 -0.75 4.49 4.93 1t3oA8 SER -7 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.77 1t3oA8 SER -7 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1t3oA8 GLY -6 H 0.03 0.01 -0.09 -0.55 8.43 7.83 1t3oA8 GLY -6 HA2 0.02 0.16 0.52 -0.51 4.01 4.19 1t3oA8 GLY -6 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1t3oA8 HIS -5 H 0.09 0.27 -1.18 -0.55 8.41 7.04 1t3oA8 HIS -5 HA -0.01 0.14 0.87 -0.75 4.63 4.88 1t3oA8 HIS -5 HB2 -0.01 -0.01 -0.12 -0.04 3.26 3.07 1t3oA8 HIS -5 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.16 1t3oA8 HIS -5 HD2 -0.02 -0.04 -0.20 -0.04 6.97 6.66 1t3oA8 HIS -5 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1t3oA8 ILE -4 H -0.27 0.19 0.12 -0.55 8.25 7.74 1t3oA8 ILE -4 HA -0.15 0.16 0.79 -0.75 4.18 4.23 1t3oA8 ILE -4 HB -0.09 0.06 0.02 -0.04 1.89 1.85 1t3oA8 ILE -4 HG12 -0.09 -0.38 -0.02 -0.04 1.49 0.96 1t3oA8 ILE -4 HG13 -0.07 0.00 0.10 -0.04 1.21 1.20 1t3oA8 ILE -4 HG23 -0.12 0.02 0.07 -0.04 0.93 0.86 1t3oA8 ILE -4 HD13 -0.04 0.06 -0.00 -0.04 0.88 0.86 1t3oA8 GLU -3 H -0.12 0.16 0.14 -0.55 8.60 8.23 1t3oA8 GLU -3 HA -0.13 0.21 0.68 -0.75 4.29 4.30 1t3oA8 GLU -3 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 1t3oA8 GLU -3 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1t3oA8 GLU -3 HG2 0.02 0.01 -0.13 -0.04 2.34 2.19 1t3oA8 GLU -3 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1t3oA8 GLY -2 H -0.11 0.02 -0.55 -0.55 8.43 7.24 1t3oA8 GLY -2 HA2 -0.04 0.01 0.25 -0.51 4.01 3.73 1t3oA8 GLY -2 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 1t3oA8 ARG -1 H -0.06 -0.15 -0.17 -0.55 8.46 7.53 1t3oA8 ARG -1 HA -0.17 0.20 0.30 -0.75 4.34 3.91 1t3oA8 ARG -1 HB2 -0.13 0.26 0.17 -0.04 1.90 2.16 1t3oA8 ARG -1 HB3 -0.08 -0.04 -0.07 -0.04 1.80 1.57 1t3oA8 ARG -1 HG2 -0.05 -0.13 -0.04 -0.04 1.67 1.41 1t3oA8 ARG -1 HG3 -0.03 0.01 -0.49 -0.04 1.67 1.11 1t3oA8 ARG -1 HD2 -0.05 0.08 -0.15 -0.04 3.22 3.06 1t3oA8 ARG -1 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1t3oA8 HIS 0 H -0.39 0.22 0.23 -0.55 8.41 7.93 1t3oA8 HIS 0 HA 0.00 0.19 0.87 -0.75 4.63 4.94 1t3oA8 HIS 0 HB2 0.01 -0.07 -0.15 -0.04 3.26 3.01 1t3oA8 HIS 0 HB3 0.01 0.21 -0.25 -0.04 3.20 3.13 1t3oA8 HIS 0 HD2 0.04 -0.04 -0.01 -0.04 6.97 6.91 1t3oA8 HIS 0 HE1 0.03 0.14 0.07 -0.04 7.75 7.95 1t3oA8 MET 1 H 0.10 0.25 0.05 -0.55 8.47 8.31 1t3oA8 MET 1 HA 0.10 0.22 0.92 -0.75 4.52 5.01 1t3oA8 MET 1 HB2 0.03 0.00 -0.05 -0.04 2.15 2.10 1t3oA8 MET 1 HB3 0.04 0.01 0.08 -0.04 2.03 2.12 1t3oA8 MET 1 HG2 0.03 -0.02 -0.46 -0.04 2.63 2.14 1t3oA8 MET 1 HG3 0.03 -0.03 -0.32 -0.04 2.56 2.20 1t3oA8 MET 1 HE3 0.01 -0.00 -0.19 -0.04 2.10 1.87 1t3oA8 LEU 2 H 0.09 0.59 0.08 -0.55 8.37 8.58 1t3oA8 LEU 2 HA 0.02 0.19 0.89 -0.75 4.35 4.69 1t3oA8 LEU 2 HB2 -0.04 -0.08 -0.07 -0.04 1.64 1.41 1t3oA8 LEU 2 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 1t3oA8 LEU 2 HG -0.04 0.14 0.01 -0.04 1.64 1.71 1t3oA8 LEU 2 HD13 0.00 -0.01 -0.35 -0.04 0.93 0.54 1t3oA8 LEU 2 HD23 -0.01 -0.04 -0.00 -0.04 0.89 0.80 1t3oA8 VAL 3 H 0.01 0.23 0.11 -0.55 8.24 8.04 1t3oA8 VAL 3 HA 0.02 0.09 0.94 -0.75 4.13 4.42 1t3oA8 VAL 3 HB 0.01 -0.02 -0.11 -0.04 2.12 1.96 1t3oA8 VAL 3 HG13 0.01 0.00 0.00 -0.04 0.97 0.94 1t3oA8 VAL 3 HG23 0.01 0.01 -0.29 -0.04 0.95 0.63 1t3oA8 LEU 4 H 0.01 0.78 0.44 -0.55 8.37 9.05 1t3oA8 LEU 4 HA 0.01 0.19 0.79 -0.75 4.35 4.59 1t3oA8 LEU 4 HB2 0.01 -0.05 0.00 -0.04 1.64 1.57 1t3oA8 LEU 4 HB3 0.01 -0.04 -0.12 -0.04 1.64 1.45 1t3oA8 LEU 4 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1t3oA8 LEU 4 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1t3oA8 LEU 4 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 1t3oA8 SER 5 H 0.00 0.23 0.14 -0.55 8.46 8.29 1t3oA8 SER 5 HA 0.00 0.02 0.54 -0.75 4.49 4.30 1t3oA8 SER 5 HB2 0.00 -0.02 0.00 -0.04 3.95 3.89 1t3oA8 SER 5 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1t3oA8 ARG 6 H 0.00 0.26 0.46 -0.55 8.46 8.63 1t3oA8 ARG 6 HA 0.00 0.14 0.80 -0.75 4.34 4.53 1t3oA8 ARG 6 HB2 0.00 0.11 -0.28 -0.04 1.90 1.70 1t3oA8 ARG 6 HB3 0.00 -0.09 0.13 -0.04 1.80 1.81 1t3oA8 ARG 6 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 1t3oA8 ARG 6 HG3 0.00 -0.12 -0.10 -0.04 1.67 1.41 1t3oA8 ARG 6 HD2 0.00 0.06 -0.03 -0.04 3.22 3.21 1t3oA8 ARG 6 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1t3oA8 LYS 7 H 0.00 0.22 0.10 -0.55 8.42 8.18 1t3oA8 LYS 7 HA 0.00 0.21 0.53 -0.75 4.32 4.32 1t3oA8 LYS 7 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1t3oA8 LYS 7 HB3 0.00 0.03 0.22 -0.04 1.79 2.00 1t3oA8 LYS 7 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1t3oA8 LYS 7 HG3 0.00 0.09 0.03 -0.04 1.46 1.54 1t3oA8 LYS 7 HD2 0.00 -0.11 0.04 -0.04 1.69 1.57 1t3oA8 LYS 7 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1t3oA8 LYS 7 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 1t3oA8 LYS 7 HE3 0.00 -0.02 -0.17 -0.04 2.99 2.76 1t3oA8 ILE 8 H 0.00 0.15 -0.60 -0.55 8.25 7.26 1t3oA8 ILE 8 HA 0.00 0.27 0.85 -0.75 4.18 4.55 1t3oA8 ILE 8 HB 0.00 -0.09 -0.08 -0.04 1.89 1.67 1t3oA8 ILE 8 HG12 0.00 0.13 -0.27 -0.04 1.49 1.31 1t3oA8 ILE 8 HG13 0.00 -0.20 -0.26 -0.04 1.21 0.71 1t3oA8 ILE 8 HG23 -0.00 0.03 0.04 -0.04 0.93 0.95 1t3oA8 ILE 8 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 1t3oA8 ASN 9 H 0.00 0.08 0.04 -0.55 8.53 8.11 1t3oA8 ASN 9 HA 0.00 0.03 0.24 -0.75 4.76 4.28 1t3oA8 ASN 9 HB2 0.00 -0.00 0.13 -0.04 2.88 2.97 1t3oA8 ASN 9 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.66 1t3oA8 ASN 9 HD21 0.00 -0.09 -0.42 -0.04 7.03 6.48 1t3oA8 ASN 9 HD22 0.00 0.01 -0.18 -0.04 7.74 7.53 1t3oA8 GLU 10 H 0.00 -0.13 -0.56 -0.55 8.60 7.37 1t3oA8 GLU 10 HA -0.00 0.18 0.54 -0.75 4.29 4.26 1t3oA8 GLU 10 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.11 1t3oA8 GLU 10 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 1t3oA8 GLU 10 HG2 0.00 -0.14 -0.13 -0.04 2.34 2.03 1t3oA8 GLU 10 HG3 0.00 0.03 -0.40 -0.04 2.34 1.93 1t3oA8 ALA 11 H -0.00 0.16 0.12 -0.55 8.40 8.13 1t3oA8 ALA 11 HA 0.00 0.20 0.73 -0.75 4.34 4.52 1t3oA8 ALA 11 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 1t3oA8 ILE 12 H 0.00 0.34 0.03 -0.55 8.25 8.07 1t3oA8 ILE 12 HA -0.01 0.18 0.88 -0.75 4.18 4.48 1t3oA8 ILE 12 HB 0.01 0.00 0.18 -0.04 1.89 2.04 1t3oA8 ILE 12 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 1t3oA8 ILE 12 HG13 0.01 -0.00 -0.06 -0.04 1.21 1.12 1t3oA8 ILE 12 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1t3oA8 ILE 12 HD13 0.00 0.03 -0.28 -0.04 0.88 0.59 1t3oA8 GLN 13 H -0.02 0.26 0.09 -0.55 8.47 8.25 1t3oA8 GLN 13 HA -0.03 0.43 1.18 -0.75 4.36 5.18 1t3oA8 GLN 13 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1t3oA8 GLN 13 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 1t3oA8 GLN 13 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.30 1t3oA8 GLN 13 HG3 -0.07 -0.12 -0.31 -0.04 2.39 1.85 1t3oA8 GLN 13 HE21 -0.02 0.06 -0.13 -0.04 6.97 6.85 1t3oA8 GLN 13 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.56 1t3oA8 ILE 14 H -0.08 0.74 0.19 -0.55 8.25 8.55 1t3oA8 ILE 14 HA -0.24 0.19 1.07 -0.75 4.18 4.45 1t3oA8 ILE 14 HB -0.36 -0.01 -0.01 -0.04 1.89 1.46 1t3oA8 ILE 14 HG12 -0.02 -0.16 0.17 -0.04 1.49 1.45 1t3oA8 ILE 14 HG13 0.22 -0.02 -0.08 -0.04 1.21 1.29 1t3oA8 ILE 14 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 1t3oA8 ILE 14 HD13 0.04 0.04 -0.01 -0.04 0.88 0.91 1t3oA8 GLY 15 H -0.37 0.28 0.09 -0.55 8.43 7.88 1t3oA8 GLY 15 HA2 -0.27 0.09 0.28 -0.51 4.01 3.60 1t3oA8 GLY 15 HA3 -1.10 0.05 0.14 -0.51 4.01 2.60 1t3oA8 ALA 16 H -0.16 0.05 -0.70 -0.55 8.40 7.04 1t3oA8 ALA 16 HA -0.04 0.01 0.10 -0.75 4.34 3.66 1t3oA8 ALA 16 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.37 1t3oA8 ASP 17 H -0.01 0.20 -0.66 -0.55 8.40 7.38 1t3oA8 ASP 17 HA 0.09 0.18 0.77 -0.75 4.63 4.92 1t3oA8 ASP 17 HB2 0.22 0.04 0.02 -0.04 2.71 2.94 1t3oA8 ASP 17 HB3 0.30 -0.00 0.08 -0.04 2.70 3.04 1t3oA8 ILE 18 H 0.05 0.28 0.06 -0.55 8.25 8.10 1t3oA8 ILE 18 HA 0.03 0.23 0.95 -0.75 4.18 4.63 1t3oA8 ILE 18 HB 0.12 -0.04 0.15 -0.04 1.89 2.08 1t3oA8 ILE 18 HG12 0.25 -0.05 -0.28 -0.04 1.49 1.37 1t3oA8 ILE 18 HG13 0.21 -0.08 -0.08 -0.04 1.21 1.22 1t3oA8 ILE 18 HG23 0.06 0.02 -0.12 -0.04 0.93 0.84 1t3oA8 ILE 18 HD13 0.01 0.06 -0.08 -0.04 0.88 0.84 1t3oA8 GLU 19 H -0.00 0.30 0.05 -0.55 8.60 8.40 1t3oA8 GLU 19 HA -0.01 0.65 0.62 -0.75 4.29 4.80 1t3oA8 GLU 19 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.98 1t3oA8 GLU 19 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1t3oA8 GLU 19 HG2 -0.01 -0.01 -0.36 -0.04 2.34 1.92 1t3oA8 GLU 19 HG3 -0.01 -0.04 -0.32 -0.04 2.34 1.93 1t3oA8 VAL 20 H 0.00 0.41 0.13 -0.55 8.24 8.24 1t3oA8 VAL 20 HA -0.00 0.08 0.49 -0.75 4.13 3.94 1t3oA8 VAL 20 HB -0.01 0.20 -0.06 -0.04 2.12 2.22 1t3oA8 VAL 20 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1t3oA8 VAL 20 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1t3oA8 LYS 21 H 0.00 0.24 0.08 -0.55 8.42 8.18 1t3oA8 LYS 21 HA 0.01 0.12 0.60 -0.75 4.32 4.29 1t3oA8 LYS 21 HB2 0.00 0.01 -0.01 -0.04 1.87 1.84 1t3oA8 LYS 21 HB3 0.00 0.20 0.22 -0.04 1.79 2.17 1t3oA8 LYS 21 HG2 -0.00 0.05 -0.31 -0.04 1.46 1.16 1t3oA8 LYS 21 HG3 -0.00 -0.16 -0.06 -0.04 1.46 1.19 1t3oA8 LYS 21 HD2 -0.00 -0.05 0.19 -0.04 1.69 1.79 1t3oA8 LYS 21 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 1t3oA8 LYS 21 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 1t3oA8 LYS 21 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1t3oA8 VAL 22 H 0.01 0.43 0.16 -0.55 8.24 8.29 1t3oA8 VAL 22 HA 0.00 0.19 1.03 -0.75 4.13 4.60 1t3oA8 VAL 22 HB 0.01 -0.05 0.19 -0.04 2.12 2.24 1t3oA8 VAL 22 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1t3oA8 VAL 22 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 1t3oA8 ILE 23 H 0.00 0.23 0.09 -0.55 8.25 8.02 1t3oA8 ILE 23 HA 0.00 0.19 0.63 -0.75 4.18 4.25 1t3oA8 ILE 23 HB 0.00 -0.01 0.14 -0.04 1.89 1.98 1t3oA8 ILE 23 HG12 0.00 -0.04 -0.12 -0.04 1.49 1.30 1t3oA8 ILE 23 HG13 0.00 0.00 -0.16 -0.04 1.21 1.01 1t3oA8 ILE 23 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1t3oA8 ILE 23 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 1t3oA8 ALA 24 H 0.00 0.77 0.44 -0.55 8.40 9.06 1t3oA8 ALA 24 HA 0.00 0.16 0.94 -0.75 4.34 4.69 1t3oA8 ALA 24 HB3 0.01 0.01 -0.10 -0.04 1.41 1.28 1t3oA8 VAL 25 H 0.00 0.18 0.15 -0.55 8.24 8.02 1t3oA8 VAL 25 HA 0.00 0.19 0.87 -0.75 4.13 4.44 1t3oA8 VAL 25 HB 0.00 -0.00 0.19 -0.04 2.12 2.27 1t3oA8 VAL 25 HG13 0.00 -0.04 -0.14 -0.04 0.97 0.75 1t3oA8 VAL 25 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1t3oA8 GLU 26 H 0.00 0.91 0.32 -0.55 8.60 9.28 1t3oA8 GLU 26 HA 0.00 0.14 0.46 -0.75 4.29 4.14 1t3oA8 GLU 26 HB2 0.00 0.07 -0.04 -0.04 2.09 2.09 1t3oA8 GLU 26 HB3 0.00 -0.14 0.16 -0.04 1.99 1.97 1t3oA8 GLU 26 HG2 0.00 0.00 0.10 -0.04 2.34 2.41 1t3oA8 GLU 26 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1t3oA8 GLY 27 H 0.00 0.32 -0.95 -0.55 8.43 7.25 1t3oA8 GLY 27 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 1t3oA8 GLY 27 HA3 0.00 0.13 0.58 -0.51 4.01 4.22 1t3oA8 ASP 28 H 0.00 0.55 -0.32 -0.55 8.40 8.08 1t3oA8 ASP 28 HA 0.00 0.22 0.78 -0.75 4.63 4.87 1t3oA8 ASP 28 HB2 0.00 0.01 -0.11 -0.04 2.71 2.57 1t3oA8 ASP 28 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 1t3oA8 GLN 29 H 0.00 0.03 -0.24 -0.55 8.47 7.72 1t3oA8 GLN 29 HA 0.00 0.24 0.85 -0.75 4.36 4.70 1t3oA8 GLN 29 HB2 0.00 0.08 -0.22 -0.04 2.15 1.97 1t3oA8 GLN 29 HB3 0.00 -0.04 -0.03 -0.04 2.02 1.92 1t3oA8 GLN 29 HG2 0.00 -0.01 -0.28 -0.04 2.40 2.07 1t3oA8 GLN 29 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1t3oA8 GLN 29 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.79 1t3oA8 GLN 29 HE22 0.00 0.03 -0.08 -0.04 7.69 7.60 1t3oA8 VAL 30 H 0.00 0.21 0.09 -0.55 8.24 8.00 1t3oA8 VAL 30 HA 0.00 0.21 1.11 -0.75 4.13 4.69 1t3oA8 VAL 30 HB 0.00 0.05 0.00 -0.04 2.12 2.13 1t3oA8 VAL 30 HG13 0.00 0.01 -0.15 -0.04 0.97 0.78 1t3oA8 VAL 30 HG23 0.00 -0.00 0.07 -0.04 0.95 0.97 1t3oA8 LYS 31 H 0.00 0.58 0.32 -0.55 8.42 8.77 1t3oA8 LYS 31 HA 0.00 -0.09 1.11 -0.75 4.32 4.59 1t3oA8 LYS 31 HB2 0.01 0.35 -0.20 -0.04 1.87 1.98 1t3oA8 LYS 31 HB3 0.00 -0.10 -0.27 -0.04 1.79 1.38 1t3oA8 LYS 31 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 1t3oA8 LYS 31 HG3 0.01 0.06 -0.29 -0.04 1.46 1.20 1t3oA8 LYS 31 HD2 0.00 -0.08 -0.16 -0.04 1.69 1.42 1t3oA8 LYS 31 HD3 0.00 -0.04 -0.17 -0.04 1.68 1.44 1t3oA8 LYS 31 HE2 0.01 0.03 -0.57 -0.04 2.99 2.42 1t3oA8 LYS 31 HE3 0.00 -0.07 -0.43 -0.04 2.99 2.46 1t3oA8 LEU 32 H 0.01 0.26 0.38 -0.55 8.37 8.47 1t3oA8 LEU 32 HA 0.01 0.24 0.84 -0.75 4.35 4.68 1t3oA8 LEU 32 HB2 0.01 -0.07 0.11 -0.04 1.64 1.64 1t3oA8 LEU 32 HB3 0.01 -0.02 0.05 -0.04 1.64 1.63 1t3oA8 LEU 32 HG 0.01 0.08 0.08 -0.04 1.64 1.77 1t3oA8 LEU 32 HD13 0.01 0.00 -0.24 -0.04 0.93 0.67 1t3oA8 LEU 32 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1t3oA8 GLY 33 H 0.01 0.19 0.33 -0.55 8.43 8.41 1t3oA8 GLY 33 HA2 0.02 0.13 0.98 -0.51 4.01 4.63 1t3oA8 GLY 33 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 1t3oA8 ILE 34 H 0.04 0.71 0.24 -0.55 8.25 8.69 1t3oA8 ILE 34 HA 0.03 0.16 1.01 -0.75 4.18 4.63 1t3oA8 ILE 34 HB 0.06 0.04 0.01 -0.04 1.89 1.96 1t3oA8 ILE 34 HG12 0.06 0.04 0.07 -0.04 1.49 1.61 1t3oA8 ILE 34 HG13 0.09 -0.04 0.17 -0.04 1.21 1.39 1t3oA8 ILE 34 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 1t3oA8 ILE 34 HD13 0.11 -0.04 -0.04 -0.04 0.88 0.87 1t3oA8 ASP 35 H 0.02 0.22 0.07 -0.55 8.40 8.17 1t3oA8 ASP 35 HA 0.08 0.31 1.18 -0.75 4.63 5.45 1t3oA8 ASP 35 HB2 0.01 0.07 0.02 -0.04 2.71 2.76 1t3oA8 ASP 35 HB3 0.03 -0.06 -0.03 -0.04 2.70 2.59 1t3oA8 ALA 36 H -0.01 0.47 0.30 -0.55 8.40 8.61 1t3oA8 ALA 36 HA -0.08 0.26 0.89 -0.75 4.34 4.65 1t3oA8 ALA 36 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1t3oA8 PRO 37 HA -0.06 0.09 0.45 -0.51 4.44 4.41 1t3oA8 PRO 37 HB2 -0.02 0.08 0.17 -0.04 2.28 2.47 1t3oA8 PRO 37 HB3 -0.04 0.04 0.13 -0.04 2.02 2.12 1t3oA8 PRO 37 HG2 -0.05 -0.01 0.01 -0.04 2.03 1.93 1t3oA8 PRO 37 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1t3oA8 PRO 37 HD2 -0.20 0.10 0.22 -0.04 3.68 3.76 1t3oA8 PRO 37 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 1t3oA8 LYS 38 H -0.15 0.14 -1.38 -0.55 8.42 6.47 1t3oA8 LYS 38 HA -0.32 0.01 0.27 -0.75 4.32 3.53 1t3oA8 LYS 38 HB2 -0.12 -0.10 -0.52 -0.04 1.87 1.09 1t3oA8 LYS 38 HB3 -0.05 0.06 0.20 -0.04 1.79 1.95 1t3oA8 LYS 38 HG2 -0.40 -0.28 0.14 -0.04 1.46 0.89 1t3oA8 LYS 38 HG3 -0.06 0.42 0.07 -0.04 1.46 1.84 1t3oA8 LYS 38 HD2 0.01 -0.03 0.12 -0.04 1.69 1.75 1t3oA8 LYS 38 HD3 0.05 -0.07 0.10 -0.04 1.68 1.72 1t3oA8 LYS 38 HE2 0.18 0.30 0.18 -0.04 2.99 3.61 1t3oA8 LYS 38 HE3 0.04 0.02 0.11 -0.04 2.99 3.12 1t3oA8 HIS 39 H 0.19 -0.13 -0.38 -0.55 8.41 7.55 1t3oA8 HIS 39 HA -0.01 0.13 0.48 -0.75 4.63 4.46 1t3oA8 HIS 39 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.30 1t3oA8 HIS 39 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 1t3oA8 HIS 39 HD2 0.02 -0.03 0.01 -0.04 6.97 6.92 1t3oA8 HIS 39 HE1 0.08 -0.12 -0.19 -0.04 7.75 7.47 1t3oA8 ILE 40 H -0.13 0.07 0.12 -0.55 8.25 7.76 1t3oA8 ILE 40 HA -0.17 0.17 0.49 -0.75 4.18 3.92 1t3oA8 ILE 40 HB -0.15 0.01 -0.01 -0.04 1.89 1.69 1t3oA8 ILE 40 HG12 -0.20 -0.05 -0.17 -0.04 1.49 1.03 1t3oA8 ILE 40 HG13 -0.10 0.02 -0.10 -0.04 1.21 0.99 1t3oA8 ILE 40 HG23 -0.06 0.02 0.02 -0.04 0.93 0.87 1t3oA8 ILE 40 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.86 1t3oA8 ASP 41 H -0.21 0.19 0.06 -0.55 8.40 7.89 1t3oA8 ASP 41 HA -0.27 0.14 0.77 -0.75 4.63 4.52 1t3oA8 ASP 41 HB2 -0.01 -0.10 -0.09 -0.04 2.71 2.47 1t3oA8 ASP 41 HB3 -0.03 0.05 -0.14 -0.04 2.70 2.54 1t3oA8 ILE 42 H -0.14 0.19 0.10 -0.55 8.25 7.85 1t3oA8 ILE 42 HA -0.31 0.10 0.50 -0.75 4.18 3.72 1t3oA8 ILE 42 HB 0.09 -0.03 0.03 -0.04 1.89 1.94 1t3oA8 ILE 42 HG12 -0.05 0.05 0.01 -0.04 1.49 1.45 1t3oA8 ILE 42 HG13 0.03 0.05 0.00 -0.04 1.21 1.24 1t3oA8 ILE 42 HG23 -0.02 0.03 0.00 -0.04 0.93 0.90 1t3oA8 ILE 42 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.63 1t3oA8 HIS 43 H -0.29 0.25 0.22 -0.55 8.41 8.04 1t3oA8 HIS 43 HA -1.51 0.05 0.80 -0.75 4.63 3.22 1t3oA8 HIS 43 HB2 -0.21 0.10 0.05 -0.04 3.26 3.17 1t3oA8 HIS 43 HB3 -0.30 -0.15 0.21 -0.04 3.20 2.92 1t3oA8 HIS 43 HD2 -0.43 0.11 -0.07 -0.04 6.97 6.53 1t3oA8 HIS 43 HE1 -0.08 0.08 -0.03 -0.04 7.75 7.67 1t3oA8 ARG 44 H -0.19 -0.03 0.05 -0.55 8.46 7.74 1t3oA8 ARG 44 HA 0.06 0.25 0.74 -0.75 4.34 4.64 1t3oA8 ARG 44 HB2 0.36 0.01 0.03 -0.04 1.90 2.26 1t3oA8 ARG 44 HB3 0.21 0.10 0.01 -0.04 1.80 2.08 1t3oA8 ARG 44 HG2 0.07 -0.35 0.18 -0.04 1.67 1.53 1t3oA8 ARG 44 HG3 0.09 0.08 0.11 -0.04 1.67 1.91 1t3oA8 ARG 44 HD2 0.06 0.03 0.04 -0.04 3.22 3.31 1t3oA8 ARG 44 HD3 0.11 0.00 0.03 -0.04 3.22 3.31 1t3oA8 LYS 45 H 0.05 0.14 0.07 -0.55 8.42 8.14 1t3oA8 LYS 45 HA 0.01 0.02 0.43 -0.75 4.32 4.03 1t3oA8 LYS 45 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1t3oA8 LYS 45 HB3 0.03 0.01 0.14 -0.04 1.79 1.92 1t3oA8 LYS 45 HG2 0.01 0.05 -0.18 -0.04 1.46 1.29 1t3oA8 LYS 45 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1t3oA8 LYS 45 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1t3oA8 LYS 45 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1t3oA8 LYS 45 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1t3oA8 LYS 45 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1t3oA8 GLU 46 H -0.02 0.12 0.22 -0.55 8.60 8.37 1t3oA8 GLU 46 HA -0.04 0.02 0.31 -0.75 4.29 3.82 1t3oA8 GLU 46 HB2 -0.01 0.23 -0.09 -0.04 2.09 2.18 1t3oA8 GLU 46 HB3 -0.02 0.03 0.16 -0.04 1.99 2.11 1t3oA8 GLU 46 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1t3oA8 GLU 46 HG3 -0.01 -0.14 -0.23 -0.04 2.34 1.92 1t3oA8 ILE 47 H -0.12 0.12 -0.04 -0.55 8.25 7.65 1t3oA8 ILE 47 HA -0.55 -0.10 0.36 -0.75 4.18 3.14 1t3oA8 ILE 47 HB -0.76 -0.22 0.00 -0.04 1.89 0.88 1t3oA8 ILE 47 HG12 -0.14 0.09 -0.37 -0.04 1.49 1.02 1t3oA8 ILE 47 HG13 -0.14 0.05 0.07 -0.04 1.21 1.14 1t3oA8 ILE 47 HG23 -0.41 0.02 -0.04 -0.04 0.93 0.46 1t3oA8 ILE 47 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.64 1t3oA8 TYR 48 H -0.26 0.02 0.11 -0.55 8.29 7.61 1t3oA8 TYR 48 HA -0.02 0.33 0.58 -0.75 4.56 4.70 1t3oA8 TYR 48 HB2 0.02 0.04 0.08 -0.04 3.06 3.17 1t3oA8 TYR 48 HB3 0.03 -0.04 -0.04 -0.04 2.98 2.89 1t3oA8 TYR 48 HD2 0.07 0.05 -0.44 -0.04 7.15 6.78 1t3oA8 TYR 48 HE2 0.08 0.02 -0.16 -0.04 6.85 6.75 1t3oA8 LEU 49 H -0.02 -0.04 -0.30 -0.55 8.37 7.47 1t3oA8 LEU 49 HA 0.23 0.24 0.72 -0.75 4.35 4.79 1t3oA8 LEU 49 HB2 0.29 0.08 0.06 -0.04 1.64 2.03 1t3oA8 LEU 49 HB3 0.17 -0.18 -0.01 -0.04 1.64 1.59 1t3oA8 LEU 49 HG 0.48 0.07 -0.06 -0.04 1.64 2.09 1t3oA8 LEU 49 HD13 0.23 0.06 -0.06 -0.04 0.93 1.12 1t3oA8 LEU 49 HD23 0.16 -0.03 -0.00 -0.04 0.89 0.98 1t3oA8 THR 50 H -0.02 0.11 -0.01 -0.55 8.28 7.81 1t3oA8 THR 50 HA -0.06 0.06 0.30 -0.75 4.39 3.94 1t3oA8 THR 50 HB 0.00 0.31 0.06 -0.04 4.32 4.65 1t3oA8 THR 50 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.13 1t3oA8 ILE 51 H 0.05 0.42 -1.02 -0.55 8.25 7.15 1t3oA8 ILE 51 HA 0.01 0.17 0.26 -0.75 4.18 3.87 1t3oA8 ILE 51 HB 0.06 -0.11 0.07 -0.04 1.89 1.87 1t3oA8 ILE 51 HG12 0.03 0.06 0.04 -0.04 1.49 1.58 1t3oA8 ILE 51 HG13 0.06 0.11 0.02 -0.04 1.21 1.37 1t3oA8 ILE 51 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1t3oA8 ILE 51 HD13 0.05 -0.00 0.00 -0.04 0.88 0.89 1t3oA8 GLN 52 H 0.06 0.13 -0.09 -0.55 8.47 8.03 1t3oA8 GLN 52 HA -0.16 0.08 0.70 -0.75 4.36 4.23 1t3oA8 GLN 52 HB2 -0.17 0.04 0.11 -0.04 2.15 2.09 1t3oA8 GLN 52 HB3 0.11 0.05 0.01 -0.04 2.02 2.15 1t3oA8 GLN 52 HG2 0.17 -0.07 -0.10 -0.04 2.40 2.36 1t3oA8 GLN 52 HG3 0.09 0.04 -0.45 -0.04 2.39 2.03 1t3oA8 GLN 52 HE21 -0.00 -0.14 -0.26 -0.04 6.97 6.52 1t3oA8 GLN 52 HE22 -0.05 0.30 -0.40 -0.04 7.69 7.50 1t3oA8 GLU 53 H 0.03 -0.10 -0.80 -0.55 8.60 7.18 1t3oA8 GLU 53 HA 0.03 0.21 0.61 -0.75 4.29 4.38 1t3oA8 GLU 53 HB2 0.23 0.06 -0.01 -0.04 2.09 2.33 1t3oA8 GLU 53 HB3 0.06 -0.34 -0.02 -0.04 1.99 1.65 1t3oA8 GLU 53 HG2 -0.14 -0.10 -0.04 -0.04 2.34 2.01 1t3oA8 GLU 53 HG3 -0.03 0.19 -0.37 -0.04 2.34 2.09 1t3oA8 GLU 54 H -0.02 0.50 -0.17 -0.55 8.60 8.36 1t3oA8 GLU 54 HA -0.03 0.08 0.53 -0.75 4.29 4.12 1t3oA8 GLU 54 HB2 -0.02 0.17 0.23 -0.04 2.09 2.42 1t3oA8 GLU 54 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1t3oA8 GLU 54 HG2 -0.03 -0.07 0.10 -0.04 2.34 2.31 1t3oA8 GLU 54 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 1t3oA8 ASN 55 H -0.07 0.35 -0.15 -0.55 8.53 8.12 1t3oA8 ASN 55 HA -0.07 0.05 0.41 -0.75 4.76 4.39 1t3oA8 ASN 55 HB2 -0.08 0.08 0.08 -0.04 2.88 2.91 1t3oA8 ASN 55 HB3 -0.23 -0.12 0.21 -0.04 2.79 2.61 1t3oA8 ASN 55 HD21 -0.06 0.02 -0.10 -0.04 7.03 6.85 1t3oA8 ASN 55 HD22 -0.03 0.11 -0.27 -0.04 7.74 7.52 1t3oA8 ASN 56 H -0.56 0.01 -0.01 -0.55 8.53 7.42 1t3oA8 ASN 56 HA -0.49 -0.02 0.37 -0.75 4.76 3.87 1t3oA8 ASN 56 HB2 -0.08 0.28 -0.15 -0.04 2.88 2.89 1t3oA8 ASN 56 HB3 -0.05 0.23 -0.10 -0.04 2.79 2.82 1t3oA8 ASN 56 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1t3oA8 ASN 56 HD22 0.03 -0.05 0.00 -0.04 7.74 7.68 1t3oA8 ARG 57 H -0.07 0.39 -0.90 -0.55 8.46 7.32 1t3oA8 ARG 57 HA 0.06 0.19 0.84 -0.75 4.34 4.67 1t3oA8 ARG 57 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 1t3oA8 ARG 57 HB3 0.02 0.03 -0.12 -0.04 1.80 1.69 1t3oA8 ARG 57 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1t3oA8 ARG 57 HG3 -0.03 0.38 0.28 -0.04 1.67 2.26 1t3oA8 ARG 57 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.19 1t3oA8 ARG 57 HD3 -0.00 -0.08 0.01 -0.04 3.22 3.11 1t3oA8 ALA 58 H -0.02 0.33 -0.03 -0.55 8.40 8.13 1t3oA8 ALA 58 HA 0.00 0.12 0.74 -0.75 4.34 4.45 1t3oA8 ALA 58 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 1t3oA8 ALA 59 H -0.02 0.08 0.01 -0.55 8.40 7.93 1t3oA8 ALA 59 HA -0.02 0.27 0.75 -0.75 4.34 4.59 1t3oA8 ALA 59 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.33 1t3oA8 ALA 60 H -0.01 0.09 -0.07 -0.55 8.40 7.87 1t3oA8 ALA 60 HA -0.00 0.22 0.60 -0.75 4.34 4.41 1t3oA8 ALA 60 HB3 -0.00 -0.09 0.14 -0.04 1.41 1.42 1t3oA8 LEU 61 H -0.00 0.10 0.17 -0.55 8.37 8.10 1t3oA8 LEU 61 HA 0.00 0.30 0.86 -0.75 4.35 4.76 1t3oA8 LEU 61 HB2 0.00 0.00 0.10 -0.04 1.64 1.71 1t3oA8 LEU 61 HB3 0.00 0.07 -0.00 -0.04 1.64 1.67 1t3oA8 LEU 61 HG 0.00 -0.03 -0.23 -0.04 1.64 1.34 1t3oA8 LEU 61 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1t3oA8 LEU 61 HD23 0.00 -0.02 0.08 -0.04 0.89 0.91 1t3oA8 SER 62 H 0.00 0.19 0.08 -0.55 8.46 8.19 1t3oA8 SER 62 HA 0.00 0.06 0.35 -0.75 4.49 4.15 1t3oA8 SER 62 HB2 0.00 0.04 -0.05 -0.04 3.95 3.90 1t3oA8 SER 62 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1t3oA8 SER 63 H -0.00 0.20 0.35 -0.55 8.46 8.46 1t3oA8 SER 63 HA -0.00 0.12 0.51 -0.75 4.49 4.37 1t3oA8 SER 63 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 1t3oA8 SER 63 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 1t3oA8 ASP 64 H -0.00 0.39 -0.50 -0.55 8.40 7.74 1t3oA8 ASP 64 HA -0.00 -0.25 0.08 -0.75 4.63 3.70 1t3oA8 ASP 64 HB2 -0.00 0.10 -0.25 -0.04 2.71 2.51 1t3oA8 ASP 64 HB3 -0.01 0.19 -0.02 -0.04 2.70 2.82 1t3oA8 VAL 65 H -0.00 -0.04 -0.01 -0.55 8.24 7.64 1t3oA8 VAL 65 HA -0.01 0.23 0.49 -0.75 4.13 4.10 1t3oA8 VAL 65 HB -0.00 -0.34 0.24 -0.04 2.12 1.97 1t3oA8 VAL 65 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.91 1t3oA8 VAL 65 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1t3oA8 ILE 66 H -0.01 -0.28 0.17 -0.55 8.25 7.58 1t3oA8 ILE 66 HA -0.01 0.24 0.50 -0.75 4.18 4.15 1t3oA8 ILE 66 HB -0.01 -0.17 -0.02 -0.04 1.89 1.66 1t3oA8 ILE 66 HG12 -0.01 0.07 0.16 -0.04 1.49 1.67 1t3oA8 ILE 66 HG13 -0.01 -0.02 -0.44 -0.04 1.21 0.70 1t3oA8 ILE 66 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 1t3oA8 ILE 66 HD13 -0.01 0.11 -0.02 -0.04 0.88 0.92 1t3oA8 SER 67 H -0.01 -0.19 0.10 -0.55 8.46 7.83 1t3oA8 SER 67 HA -0.00 -0.04 0.34 -0.75 4.49 4.03 1t3oA8 SER 67 HB2 -0.01 -0.22 -0.54 -0.04 3.95 3.14 1t3oA8 SER 67 HB3 -0.01 0.58 0.17 -0.04 3.93 4.64 1t3oA8 ALA 68 H -0.01 0.79 -0.07 -0.55 8.40 8.56 1t3oA8 ALA 68 HA -0.00 0.10 0.80 -0.75 4.34 4.48 1t3oA8 ALA 68 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1t3oA8 LEU 69 H -0.00 0.25 0.10 -0.55 8.37 8.17 1t3oA8 LEU 69 HA -0.00 0.06 0.39 -0.75 4.35 4.04 1t3oA8 LEU 69 HB2 -0.00 0.31 0.09 -0.04 1.64 1.99 1t3oA8 LEU 69 HB3 -0.00 -0.18 0.08 -0.04 1.64 1.49 1t3oA8 LEU 69 HG -0.00 -0.02 -0.32 -0.04 1.64 1.25 1t3oA8 LEU 69 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1t3oA8 LEU 69 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 1t3oA8 SER 70 H -0.00 0.77 -0.79 -0.55 8.46 7.89 1t3oA8 SER 70 HA -0.01 -0.04 0.16 -0.75 4.49 3.86 1t3oA8 SER 70 HB2 -0.00 0.22 0.04 -0.04 3.95 4.17 1t3oA8 SER 70 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 1t3oA8 SER 71 H -0.00 0.60 0.05 -0.55 8.46 8.56 1t3oA8 SER 71 HA -0.00 0.14 0.64 -0.75 4.49 4.51 1t3oA8 SER 71 HB2 -0.00 -0.07 -0.01 -0.04 3.95 3.83 1t3oA8 SER 71 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 1t3oA8 GLN 72 H -0.00 -0.02 -0.32 -0.55 8.47 7.59 1t3oA8 GLN 72 HA -0.00 -0.09 0.26 -0.75 4.36 3.78 1t3oA8 GLN 72 HB2 -0.01 0.26 -0.20 -0.04 2.15 2.17 1t3oA8 GLN 72 HB3 -0.01 0.02 -0.13 -0.04 2.02 1.86 1t3oA8 GLN 72 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.26 1t3oA8 GLN 72 HG3 -0.01 -0.08 -0.37 -0.04 2.39 1.89 1t3oA8 GLN 72 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1t3oA8 GLN 72 HE22 -0.01 0.02 0.00 -0.04 7.69 7.67 1t3oA8 LYS 73 H -0.00 0.06 0.04 -0.55 8.42 7.96 1t3oA8 LYS 73 HA -0.00 0.10 0.61 -0.75 4.32 4.28 1t3oA8 LYS 73 HB2 -0.00 0.02 0.01 -0.04 1.87 1.86 1t3oA8 LYS 73 HB3 -0.00 -0.00 0.07 -0.04 1.79 1.82 1t3oA8 LYS 73 HG2 -0.00 0.02 0.15 -0.04 1.46 1.59 1t3oA8 LYS 73 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1t3oA8 LYS 73 HD2 -0.00 -0.14 0.15 -0.04 1.69 1.65 1t3oA8 LYS 73 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 1t3oA8 LYS 73 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1t3oA8 LYS 73 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1t3oA8 LYS 74 H -0.00 0.24 0.09 -0.55 8.42 8.20 1t3oA8 LYS 74 HA -0.00 0.24 0.72 -0.75 4.32 4.52 1t3oA8 LYS 74 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1t3oA8 LYS 74 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 1t3oA8 LYS 74 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.23 1t3oA8 LYS 74 HG3 -0.00 0.19 -0.32 -0.04 1.46 1.29 1t3oA8 LYS 74 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1t3oA8 LYS 74 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1t3oA8 LYS 74 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1t3oA8 LYS 74 HE3 -0.01 0.13 -0.04 -0.04 2.99 3.03