============================================================================= 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 16.025 16.884 -17.312 -99.200 -91.000 HIS 5 0.900 11.159 6.968 -11.781 -99.200 -91.000 HIS 10 0.900 2.020 6.869 -0.032 -99.200 -91.000 HIS 49 0.900 -2.799 11.481 -0.536 -99.200 -91.000 HIS 53 0.900 -5.937 7.641 8.244 -99.200 -91.000 TYR 58 0.840 -10.274 6.332 4.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3oA12 HIS -9 H 0.12 0.00 0.06 -0.55 8.41 8.05 1t3oA12 HIS -9 HA 0.01 -0.07 0.20 -0.75 4.63 4.01 1t3oA12 HIS -9 HB2 0.01 -0.01 0.05 -0.04 3.26 3.27 1t3oA12 HIS -9 HB3 0.01 -0.03 -0.03 -0.04 3.20 3.11 1t3oA12 HIS -9 HD2 0.00 -0.02 0.04 -0.04 6.97 6.95 1t3oA12 HIS -9 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1t3oA12 SER -8 H -0.61 0.13 0.11 -0.55 8.46 7.54 1t3oA12 SER -8 HA -0.09 0.21 0.91 -0.75 4.49 4.77 1t3oA12 SER -8 HB2 -0.17 0.03 0.04 -0.04 3.95 3.81 1t3oA12 SER -8 HB3 -0.09 -0.03 0.13 -0.04 3.93 3.90 1t3oA12 SER -7 H -0.05 0.18 0.17 -0.55 8.46 8.21 1t3oA12 SER -7 HA 0.01 0.05 0.35 -0.75 4.49 4.15 1t3oA12 SER -7 HB2 -0.08 0.17 -0.19 -0.04 3.95 3.82 1t3oA12 SER -7 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1t3oA12 GLY -6 H 0.03 0.06 -0.65 -0.55 8.43 7.32 1t3oA12 GLY -6 HA2 0.08 0.19 0.65 -0.51 4.01 4.42 1t3oA12 GLY -6 HA3 0.11 0.04 0.18 -0.51 4.01 3.83 1t3oA12 HIS -5 H 0.12 -0.07 -0.34 -0.55 8.41 7.57 1t3oA12 HIS -5 HA 0.01 0.11 0.55 -0.75 4.63 4.54 1t3oA12 HIS -5 HB2 0.00 -0.01 0.04 -0.04 3.26 3.25 1t3oA12 HIS -5 HB3 -0.00 -0.04 0.11 -0.04 3.20 3.22 1t3oA12 HIS -5 HD2 0.00 -0.04 -0.20 -0.04 6.97 6.68 1t3oA12 HIS -5 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 1t3oA12 ILE -4 H -0.18 0.24 0.15 -0.55 8.25 7.91 1t3oA12 ILE -4 HA -0.04 0.14 0.75 -0.75 4.18 4.27 1t3oA12 ILE -4 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 1t3oA12 ILE -4 HG12 -0.12 -0.04 0.09 -0.04 1.49 1.37 1t3oA12 ILE -4 HG13 -0.06 0.05 0.02 -0.04 1.21 1.18 1t3oA12 ILE -4 HG23 -0.02 0.06 -0.07 -0.04 0.93 0.86 1t3oA12 ILE -4 HD13 -0.08 -0.01 0.13 -0.04 0.88 0.88 1t3oA12 GLU -3 H -0.02 0.25 0.13 -0.55 8.60 8.41 1t3oA12 GLU -3 HA -0.07 0.17 0.70 -0.75 4.29 4.34 1t3oA12 GLU -3 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1t3oA12 GLU -3 HB3 0.03 0.04 0.21 -0.04 1.99 2.24 1t3oA12 GLU -3 HG2 0.17 0.00 -0.06 -0.04 2.34 2.41 1t3oA12 GLU -3 HG3 0.15 0.06 -0.06 -0.04 2.34 2.44 1t3oA12 GLY -2 H -0.05 -0.02 -0.70 -0.55 8.43 7.11 1t3oA12 GLY -2 HA2 -0.01 0.16 0.55 -0.51 4.01 4.19 1t3oA12 GLY -2 HA3 -0.03 0.00 0.30 -0.51 4.01 3.77 1t3oA12 ARG -1 H -0.03 0.42 -0.93 -0.55 8.46 7.37 1t3oA12 ARG -1 HA -0.13 0.18 0.71 -0.75 4.34 4.35 1t3oA12 ARG -1 HB2 -0.07 0.02 -0.01 -0.04 1.90 1.79 1t3oA12 ARG -1 HB3 -0.08 0.01 -0.19 -0.04 1.80 1.50 1t3oA12 ARG -1 HG2 -0.03 0.00 -0.05 -0.04 1.67 1.56 1t3oA12 ARG -1 HG3 -0.00 -0.06 -0.38 -0.04 1.67 1.18 1t3oA12 ARG -1 HD2 -0.08 0.07 -0.06 -0.04 3.22 3.11 1t3oA12 ARG -1 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1t3oA12 HIS 0 H -0.29 0.28 0.24 -0.55 8.41 8.10 1t3oA12 HIS 0 HA 0.02 0.26 1.06 -0.75 4.63 5.21 1t3oA12 HIS 0 HB2 0.03 -0.13 -0.05 -0.04 3.26 3.07 1t3oA12 HIS 0 HB3 0.02 0.34 0.00 -0.04 3.20 3.52 1t3oA12 HIS 0 HD2 0.05 -0.01 0.13 -0.04 6.97 7.09 1t3oA12 HIS 0 HE1 0.08 0.19 -0.03 -0.04 7.75 7.94 1t3oA12 MET 1 H 0.10 0.26 0.06 -0.55 8.47 8.35 1t3oA12 MET 1 HA 0.11 0.39 0.96 -0.75 4.52 5.22 1t3oA12 MET 1 HB2 0.05 0.01 -0.11 -0.04 2.15 2.06 1t3oA12 MET 1 HB3 0.05 0.01 0.07 -0.04 2.03 2.11 1t3oA12 MET 1 HG2 0.04 -0.04 -0.41 -0.04 2.63 2.18 1t3oA12 MET 1 HG3 0.04 -0.02 -0.35 -0.04 2.56 2.20 1t3oA12 MET 1 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.00 1t3oA12 LEU 2 H 0.07 0.63 0.14 -0.55 8.37 8.66 1t3oA12 LEU 2 HA 0.02 0.21 1.01 -0.75 4.35 4.84 1t3oA12 LEU 2 HB2 -0.03 -0.08 -0.16 -0.04 1.64 1.33 1t3oA12 LEU 2 HB3 -0.00 -0.12 -0.08 -0.04 1.64 1.39 1t3oA12 LEU 2 HG -0.03 0.16 0.01 -0.04 1.64 1.74 1t3oA12 LEU 2 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 1t3oA12 LEU 2 HD23 -0.00 0.02 0.14 -0.04 0.89 1.00 1t3oA12 VAL 3 H 0.01 0.26 0.20 -0.55 8.24 8.17 1t3oA12 VAL 3 HA 0.02 0.21 1.00 -0.75 4.13 4.61 1t3oA12 VAL 3 HB 0.01 0.05 -0.09 -0.04 2.12 2.05 1t3oA12 VAL 3 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1t3oA12 VAL 3 HG23 0.01 -0.03 0.14 -0.04 0.95 1.04 1t3oA12 LEU 4 H 0.02 0.59 0.30 -0.55 8.37 8.73 1t3oA12 LEU 4 HA 0.01 0.19 0.92 -0.75 4.35 4.71 1t3oA12 LEU 4 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 1t3oA12 LEU 4 HB3 0.01 0.03 -0.14 -0.04 1.64 1.50 1t3oA12 LEU 4 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 1t3oA12 LEU 4 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1t3oA12 LEU 4 HD23 0.01 0.06 0.05 -0.04 0.89 0.96 1t3oA12 SER 5 H 0.01 0.22 0.11 -0.55 8.46 8.25 1t3oA12 SER 5 HA 0.01 0.01 0.62 -0.75 4.49 4.37 1t3oA12 SER 5 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 1t3oA12 SER 5 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 1t3oA12 ARG 6 H 0.01 0.25 0.41 -0.55 8.46 8.58 1t3oA12 ARG 6 HA 0.01 0.14 0.76 -0.75 4.34 4.49 1t3oA12 ARG 6 HB2 0.01 0.05 -0.29 -0.04 1.90 1.63 1t3oA12 ARG 6 HB3 0.01 -0.10 0.06 -0.04 1.80 1.73 1t3oA12 ARG 6 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1t3oA12 ARG 6 HG3 0.01 -0.02 -0.18 -0.04 1.67 1.43 1t3oA12 ARG 6 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 1t3oA12 ARG 6 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1t3oA12 LYS 7 H 0.00 0.21 0.04 -0.55 8.42 8.12 1t3oA12 LYS 7 HA 0.00 0.15 0.44 -0.75 4.32 4.16 1t3oA12 LYS 7 HB2 0.00 0.03 0.23 -0.04 1.87 2.09 1t3oA12 LYS 7 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1t3oA12 LYS 7 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1t3oA12 LYS 7 HG3 0.00 0.27 -0.01 -0.04 1.46 1.69 1t3oA12 LYS 7 HD2 0.00 -0.10 0.04 -0.04 1.69 1.59 1t3oA12 LYS 7 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1t3oA12 LYS 7 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1t3oA12 LYS 7 HE3 0.00 -0.10 -0.30 -0.04 2.99 2.55 1t3oA12 ILE 8 H 0.00 0.12 0.14 -0.55 8.25 7.97 1t3oA12 ILE 8 HA 0.00 0.19 0.75 -0.75 4.18 4.37 1t3oA12 ILE 8 HB 0.00 -0.04 -0.20 -0.04 1.89 1.61 1t3oA12 ILE 8 HG12 0.00 0.19 -0.45 -0.04 1.49 1.19 1t3oA12 ILE 8 HG13 0.00 -0.15 -0.52 -0.04 1.21 0.49 1t3oA12 ILE 8 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 1t3oA12 ILE 8 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1t3oA12 ASN 9 H 0.00 -0.05 0.06 -0.55 8.53 8.00 1t3oA12 ASN 9 HA 0.01 -0.08 0.37 -0.75 4.76 4.30 1t3oA12 ASN 9 HB2 0.00 -0.02 0.08 -0.04 2.88 2.91 1t3oA12 ASN 9 HB3 0.00 -0.03 -0.16 -0.04 2.79 2.56 1t3oA12 ASN 9 HD21 0.00 0.18 0.16 -0.04 7.03 7.34 1t3oA12 ASN 9 HD22 0.00 -0.08 0.08 -0.04 7.74 7.70 1t3oA12 GLU 10 H 0.00 0.12 0.01 -0.55 8.60 8.20 1t3oA12 GLU 10 HA 0.00 0.14 0.42 -0.75 4.29 4.10 1t3oA12 GLU 10 HB2 0.00 -0.11 0.17 -0.04 2.09 2.11 1t3oA12 GLU 10 HB3 0.00 0.23 -0.04 -0.04 1.99 2.14 1t3oA12 GLU 10 HG2 0.00 -0.14 -0.55 -0.04 2.34 1.61 1t3oA12 GLU 10 HG3 0.00 -0.00 -0.21 -0.04 2.34 2.09 1t3oA12 ALA 11 H 0.00 0.30 0.11 -0.55 8.40 8.27 1t3oA12 ALA 11 HA 0.01 0.04 0.35 -0.75 4.34 3.98 1t3oA12 ALA 11 HB3 0.00 0.04 -0.10 -0.04 1.41 1.31 1t3oA12 ILE 12 H 0.01 0.24 -0.22 -0.55 8.25 7.74 1t3oA12 ILE 12 HA 0.00 0.18 0.93 -0.75 4.18 4.53 1t3oA12 ILE 12 HB 0.02 0.14 0.20 -0.04 1.89 2.21 1t3oA12 ILE 12 HG12 0.01 -0.10 -0.16 -0.04 1.49 1.21 1t3oA12 ILE 12 HG13 0.02 0.00 -0.04 -0.04 1.21 1.15 1t3oA12 ILE 12 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1t3oA12 ILE 12 HD13 0.01 0.04 -0.11 -0.04 0.88 0.78 1t3oA12 GLN 13 H -0.01 0.25 0.07 -0.55 8.47 8.23 1t3oA12 GLN 13 HA -0.02 0.40 1.14 -0.75 4.36 5.13 1t3oA12 GLN 13 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.05 1t3oA12 GLN 13 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 1t3oA12 GLN 13 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.33 1t3oA12 GLN 13 HG3 -0.06 -0.08 -0.19 -0.04 2.39 2.02 1t3oA12 GLN 13 HE21 -0.02 0.08 -0.07 -0.04 6.97 6.92 1t3oA12 GLN 13 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 1t3oA12 ILE 14 H -0.05 0.62 0.19 -0.55 8.25 8.47 1t3oA12 ILE 14 HA -0.21 0.20 1.06 -0.75 4.18 4.47 1t3oA12 ILE 14 HB -0.22 0.02 0.02 -0.04 1.89 1.67 1t3oA12 ILE 14 HG12 0.08 -0.14 0.13 -0.04 1.49 1.52 1t3oA12 ILE 14 HG13 0.26 0.02 -0.08 -0.04 1.21 1.37 1t3oA12 ILE 14 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.85 1t3oA12 ILE 14 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 1t3oA12 GLY 15 H -0.45 0.26 0.12 -0.55 8.43 7.82 1t3oA12 GLY 15 HA2 -0.38 0.08 0.31 -0.51 4.01 3.51 1t3oA12 GLY 15 HA3 -1.31 0.07 0.23 -0.51 4.01 2.50 1t3oA12 ALA 16 H -0.17 0.02 -1.01 -0.55 8.40 6.70 1t3oA12 ALA 16 HA -0.04 0.01 0.10 -0.75 4.34 3.66 1t3oA12 ALA 16 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.40 1t3oA12 ASP 17 H 0.02 0.18 -0.51 -0.55 8.40 7.53 1t3oA12 ASP 17 HA 0.10 0.19 0.76 -0.75 4.63 4.93 1t3oA12 ASP 17 HB2 0.19 0.05 0.03 -0.04 2.71 2.94 1t3oA12 ASP 17 HB3 0.30 -0.02 0.08 -0.04 2.70 3.02 1t3oA12 ILE 18 H 0.09 0.25 0.10 -0.55 8.25 8.14 1t3oA12 ILE 18 HA 0.07 0.23 0.97 -0.75 4.18 4.70 1t3oA12 ILE 18 HB 0.14 -0.05 0.13 -0.04 1.89 2.07 1t3oA12 ILE 18 HG12 0.22 -0.06 -0.27 -0.04 1.49 1.34 1t3oA12 ILE 18 HG13 0.19 -0.11 -0.08 -0.04 1.21 1.17 1t3oA12 ILE 18 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1t3oA12 ILE 18 HD13 0.17 0.09 -0.07 -0.04 0.88 1.03 1t3oA12 GLU 19 H 0.02 0.27 0.09 -0.55 8.60 8.44 1t3oA12 GLU 19 HA 0.01 0.55 0.99 -0.75 4.29 5.08 1t3oA12 GLU 19 HB2 -0.00 -0.02 -0.03 -0.04 2.09 2.00 1t3oA12 GLU 19 HB3 -0.00 -0.03 -0.10 -0.04 1.99 1.81 1t3oA12 GLU 19 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1t3oA12 GLU 19 HG3 -0.00 0.01 0.14 -0.04 2.34 2.45 1t3oA12 VAL 20 H 0.01 0.52 0.25 -0.55 8.24 8.48 1t3oA12 VAL 20 HA 0.01 0.04 0.38 -0.75 4.13 3.81 1t3oA12 VAL 20 HB 0.01 0.45 0.40 -0.04 2.12 2.93 1t3oA12 VAL 20 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.84 1t3oA12 VAL 20 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 1t3oA12 LYS 21 H 0.01 0.30 0.16 -0.55 8.42 8.33 1t3oA12 LYS 21 HA 0.02 0.11 0.38 -0.75 4.32 4.08 1t3oA12 LYS 21 HB2 0.01 0.36 0.11 -0.04 1.87 2.30 1t3oA12 LYS 21 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 1t3oA12 LYS 21 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 1t3oA12 LYS 21 HG3 0.01 -0.16 -0.24 -0.04 1.46 1.02 1t3oA12 LYS 21 HD2 0.01 -0.20 -0.33 -0.04 1.69 1.13 1t3oA12 LYS 21 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1t3oA12 LYS 21 HE2 0.01 0.05 -0.12 -0.04 2.99 2.89 1t3oA12 LYS 21 HE3 0.01 0.05 -0.28 -0.04 2.99 2.73 1t3oA12 VAL 22 H 0.02 0.40 0.10 -0.55 8.24 8.22 1t3oA12 VAL 22 HA 0.01 0.15 0.95 -0.75 4.13 4.49 1t3oA12 VAL 22 HB 0.02 -0.00 0.25 -0.04 2.12 2.35 1t3oA12 VAL 22 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1t3oA12 VAL 22 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1t3oA12 ILE 23 H 0.01 0.23 0.16 -0.55 8.25 8.10 1t3oA12 ILE 23 HA 0.01 0.19 0.60 -0.75 4.18 4.23 1t3oA12 ILE 23 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1t3oA12 ILE 23 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 1t3oA12 ILE 23 HG13 0.01 0.02 -0.14 -0.04 1.21 1.05 1t3oA12 ILE 23 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 1t3oA12 ILE 23 HD13 0.01 0.00 0.05 -0.04 0.88 0.90 1t3oA12 ALA 24 H 0.01 0.72 0.42 -0.55 8.40 9.01 1t3oA12 ALA 24 HA 0.01 0.17 0.90 -0.75 4.34 4.66 1t3oA12 ALA 24 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 1t3oA12 VAL 25 H 0.01 0.18 0.12 -0.55 8.24 8.00 1t3oA12 VAL 25 HA 0.01 0.22 0.77 -0.75 4.13 4.37 1t3oA12 VAL 25 HB 0.00 -0.01 0.21 -0.04 2.12 2.27 1t3oA12 VAL 25 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.77 1t3oA12 VAL 25 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1t3oA12 GLU 26 H 0.01 0.82 0.27 -0.55 8.60 9.15 1t3oA12 GLU 26 HA 0.01 0.09 0.48 -0.75 4.29 4.10 1t3oA12 GLU 26 HB2 0.01 0.06 -0.02 -0.04 2.09 2.09 1t3oA12 GLU 26 HB3 0.00 -0.17 0.17 -0.04 1.99 1.95 1t3oA12 GLU 26 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1t3oA12 GLU 26 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1t3oA12 GLY 27 H 0.00 0.41 -0.97 -0.55 8.43 7.33 1t3oA12 GLY 27 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 1t3oA12 GLY 27 HA3 0.00 0.12 0.63 -0.51 4.01 4.25 1t3oA12 ASP 28 H 0.00 0.52 -0.11 -0.55 8.40 8.26 1t3oA12 ASP 28 HA 0.00 0.22 0.79 -0.75 4.63 4.88 1t3oA12 ASP 28 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1t3oA12 ASP 28 HB3 0.00 0.01 -0.09 -0.04 2.70 2.58 1t3oA12 GLN 29 H 0.00 0.03 -0.28 -0.55 8.47 7.68 1t3oA12 GLN 29 HA 0.00 0.24 0.89 -0.75 4.36 4.75 1t3oA12 GLN 29 HB2 0.00 0.07 -0.09 -0.04 2.15 2.09 1t3oA12 GLN 29 HB3 0.00 -0.02 0.03 -0.04 2.02 2.00 1t3oA12 GLN 29 HG2 0.00 -0.05 -0.30 -0.04 2.40 2.02 1t3oA12 GLN 29 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 1t3oA12 GLN 29 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1t3oA12 GLN 29 HE22 0.00 0.05 -0.05 -0.04 7.69 7.65 1t3oA12 VAL 30 H 0.00 0.21 0.08 -0.55 8.24 7.98 1t3oA12 VAL 30 HA 0.01 0.24 1.04 -0.75 4.13 4.66 1t3oA12 VAL 30 HB 0.00 -0.09 0.09 -0.04 2.12 2.09 1t3oA12 VAL 30 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1t3oA12 VAL 30 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 1t3oA12 LYS 31 H 0.01 0.51 0.27 -0.55 8.42 8.65 1t3oA12 LYS 31 HA 0.01 -0.06 1.11 -0.75 4.32 4.61 1t3oA12 LYS 31 HB2 0.01 0.14 -0.31 -0.04 1.87 1.67 1t3oA12 LYS 31 HB3 0.01 -0.05 -0.29 -0.04 1.79 1.42 1t3oA12 LYS 31 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1t3oA12 LYS 31 HG3 0.01 0.06 -0.26 -0.04 1.46 1.23 1t3oA12 LYS 31 HD2 0.01 0.01 -0.12 -0.04 1.69 1.54 1t3oA12 LYS 31 HD3 0.01 -0.12 -0.11 -0.04 1.68 1.42 1t3oA12 LYS 31 HE2 0.01 -0.02 -0.30 -0.04 2.99 2.64 1t3oA12 LYS 31 HE3 0.01 -0.04 -0.39 -0.04 2.99 2.52 1t3oA12 LEU 32 H 0.01 0.56 0.42 -0.55 8.37 8.82 1t3oA12 LEU 32 HA 0.01 0.24 0.68 -0.75 4.35 4.52 1t3oA12 LEU 32 HB2 0.02 -0.10 0.07 -0.04 1.64 1.58 1t3oA12 LEU 32 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1t3oA12 LEU 32 HG 0.01 0.10 0.14 -0.04 1.64 1.85 1t3oA12 LEU 32 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 1t3oA12 LEU 32 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1t3oA12 GLY 33 H 0.02 0.23 0.28 -0.55 8.43 8.41 1t3oA12 GLY 33 HA2 0.03 0.25 0.82 -0.51 4.01 4.60 1t3oA12 GLY 33 HA3 0.03 0.03 0.22 -0.51 4.01 3.77 1t3oA12 ILE 34 H 0.04 0.72 0.25 -0.55 8.25 8.71 1t3oA12 ILE 34 HA 0.05 0.15 1.00 -0.75 4.18 4.62 1t3oA12 ILE 34 HB 0.08 0.05 0.00 -0.04 1.89 1.98 1t3oA12 ILE 34 HG12 0.04 0.06 0.07 -0.04 1.49 1.63 1t3oA12 ILE 34 HG13 0.08 -0.04 0.12 -0.04 1.21 1.33 1t3oA12 ILE 34 HG23 0.05 0.03 -0.06 -0.04 0.93 0.90 1t3oA12 ILE 34 HD13 0.08 -0.05 -0.05 -0.04 0.88 0.83 1t3oA12 ASP 35 H 0.05 0.20 0.16 -0.55 8.40 8.26 1t3oA12 ASP 35 HA 0.12 0.53 1.22 -0.75 4.63 5.74 1t3oA12 ASP 35 HB2 0.02 0.05 -0.03 -0.04 2.71 2.70 1t3oA12 ASP 35 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.58 1t3oA12 ALA 36 H -0.01 0.46 0.32 -0.55 8.40 8.63 1t3oA12 ALA 36 HA -0.09 0.26 0.85 -0.75 4.34 4.61 1t3oA12 ALA 36 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1t3oA12 PRO 37 HA -0.11 0.14 0.44 -0.51 4.44 4.39 1t3oA12 PRO 37 HB2 -0.10 0.01 0.12 -0.04 2.28 2.27 1t3oA12 PRO 37 HB3 -0.09 0.06 0.17 -0.04 2.02 2.13 1t3oA12 PRO 37 HG2 -0.16 0.06 0.10 -0.04 2.03 1.99 1t3oA12 PRO 37 HG3 -0.11 0.06 0.10 -0.04 2.03 2.03 1t3oA12 PRO 37 HD2 -0.39 0.09 0.18 -0.04 3.68 3.51 1t3oA12 PRO 37 HD3 -0.17 0.18 0.26 -0.04 3.65 3.88 1t3oA12 LYS 38 H -0.32 0.02 -1.29 -0.55 8.42 6.28 1t3oA12 LYS 38 HA -0.38 -0.01 0.26 -0.75 4.32 3.43 1t3oA12 LYS 38 HB2 -0.10 0.36 -0.43 -0.04 1.87 1.67 1t3oA12 LYS 38 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.88 1t3oA12 LYS 38 HG2 -0.25 -0.26 -0.15 -0.04 1.46 0.75 1t3oA12 LYS 38 HG3 -0.04 -0.04 -0.42 -0.04 1.46 0.92 1t3oA12 LYS 38 HD2 0.11 -0.01 0.06 -0.04 1.69 1.80 1t3oA12 LYS 38 HD3 0.26 0.09 0.02 -0.04 1.68 2.01 1t3oA12 LYS 38 HE2 0.04 -0.04 0.02 -0.04 2.99 2.96 1t3oA12 LYS 38 HE3 0.12 -0.06 -0.01 -0.04 2.99 3.00 1t3oA12 HIS 39 H 0.16 -0.10 -0.44 -0.55 8.41 7.48 1t3oA12 HIS 39 HA -0.01 0.14 0.59 -0.75 4.63 4.59 1t3oA12 HIS 39 HB2 -0.01 -0.07 0.16 -0.04 3.26 3.30 1t3oA12 HIS 39 HB3 -0.02 0.02 0.04 -0.04 3.20 3.19 1t3oA12 HIS 39 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 1t3oA12 HIS 39 HE1 0.11 -0.12 -0.17 -0.04 7.75 7.51 1t3oA12 ILE 40 H -0.10 0.09 0.11 -0.55 8.25 7.80 1t3oA12 ILE 40 HA -0.14 0.17 0.62 -0.75 4.18 4.08 1t3oA12 ILE 40 HB -0.13 0.02 0.01 -0.04 1.89 1.74 1t3oA12 ILE 40 HG12 -0.21 -0.04 -0.28 -0.04 1.49 0.92 1t3oA12 ILE 40 HG13 -0.10 0.03 -0.11 -0.04 1.21 0.99 1t3oA12 ILE 40 HG23 -0.05 0.02 -0.00 -0.04 0.93 0.86 1t3oA12 ILE 40 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.85 1t3oA12 ASP 41 H -0.20 0.19 0.07 -0.55 8.40 7.91 1t3oA12 ASP 41 HA -0.32 0.15 0.80 -0.75 4.63 4.50 1t3oA12 ASP 41 HB2 -0.06 -0.06 -0.08 -0.04 2.71 2.47 1t3oA12 ASP 41 HB3 -0.04 0.04 -0.13 -0.04 2.70 2.52 1t3oA12 ILE 42 H -0.19 0.14 0.12 -0.55 8.25 7.77 1t3oA12 ILE 42 HA -0.37 0.13 0.49 -0.75 4.18 3.67 1t3oA12 ILE 42 HB 0.05 -0.03 0.02 -0.04 1.89 1.89 1t3oA12 ILE 42 HG12 -0.10 0.02 -0.09 -0.04 1.49 1.28 1t3oA12 ILE 42 HG13 -0.05 -0.01 0.07 -0.04 1.21 1.18 1t3oA12 ILE 42 HG23 -0.03 0.04 0.03 -0.04 0.93 0.92 1t3oA12 ILE 42 HD13 0.04 0.02 -0.00 -0.04 0.88 0.89 1t3oA12 HIS 43 H -0.27 0.30 0.22 -0.55 8.41 8.11 1t3oA12 HIS 43 HA -0.98 0.01 0.64 -0.75 4.63 3.54 1t3oA12 HIS 43 HB2 -0.17 0.18 -0.17 -0.04 3.26 3.06 1t3oA12 HIS 43 HB3 -0.30 -0.04 0.20 -0.04 3.20 3.01 1t3oA12 HIS 43 HD2 -0.63 -0.06 -0.04 -0.04 6.97 6.19 1t3oA12 HIS 43 HE1 -0.11 0.04 -0.06 -0.04 7.75 7.58 1t3oA12 ARG 44 H 0.09 0.13 0.08 -0.55 8.46 8.20 1t3oA12 ARG 44 HA 0.08 0.23 0.83 -0.75 4.34 4.72 1t3oA12 ARG 44 HB2 0.14 -0.04 0.22 -0.04 1.90 2.18 1t3oA12 ARG 44 HB3 0.09 0.03 0.17 -0.04 1.80 2.04 1t3oA12 ARG 44 HG2 0.15 0.09 -0.06 -0.04 1.67 1.82 1t3oA12 ARG 44 HG3 0.39 -0.08 -0.05 -0.04 1.67 1.89 1t3oA12 ARG 44 HD2 0.08 0.04 0.03 -0.04 3.22 3.32 1t3oA12 ARG 44 HD3 0.09 0.01 0.01 -0.04 3.22 3.28 1t3oA12 LYS 45 H 0.06 0.05 0.13 -0.55 8.42 8.10 1t3oA12 LYS 45 HA 0.02 0.15 0.63 -0.75 4.32 4.36 1t3oA12 LYS 45 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1t3oA12 LYS 45 HB3 0.03 -0.14 0.19 -0.04 1.79 1.82 1t3oA12 LYS 45 HG2 0.01 0.04 -0.23 -0.04 1.46 1.23 1t3oA12 LYS 45 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1t3oA12 LYS 45 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1t3oA12 LYS 45 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1t3oA12 LYS 45 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1t3oA12 LYS 45 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 1t3oA12 GLU 46 H 0.02 -0.00 0.03 -0.55 8.60 8.10 1t3oA12 GLU 46 HA -0.04 0.26 0.72 -0.75 4.29 4.47 1t3oA12 GLU 46 HB2 0.00 -0.00 -0.06 -0.04 2.09 1.98 1t3oA12 GLU 46 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 1t3oA12 GLU 46 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.31 1t3oA12 GLU 46 HG3 0.00 -0.09 -0.07 -0.04 2.34 2.14 1t3oA12 ILE 47 H -0.14 0.20 0.06 -0.55 8.25 7.83 1t3oA12 ILE 47 HA -0.46 0.10 0.73 -0.75 4.18 3.80 1t3oA12 ILE 47 HB -0.65 -0.21 0.02 -0.04 1.89 1.01 1t3oA12 ILE 47 HG12 -0.16 0.05 0.11 -0.04 1.49 1.44 1t3oA12 ILE 47 HG13 -0.14 0.01 0.01 -0.04 1.21 1.05 1t3oA12 ILE 47 HG23 -0.68 0.05 -0.04 -0.04 0.93 0.22 1t3oA12 ILE 47 HD13 -0.15 -0.00 -0.02 -0.04 0.88 0.67 1t3oA12 TYR 48 H -0.26 0.20 0.19 -0.55 8.29 7.87 1t3oA12 TYR 48 HA 0.00 0.22 0.54 -0.75 4.56 4.57 1t3oA12 TYR 48 HB2 0.03 0.01 0.11 -0.04 3.06 3.18 1t3oA12 TYR 48 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 1t3oA12 TYR 48 HD2 0.07 0.00 -0.39 -0.04 7.15 6.79 1t3oA12 TYR 48 HE2 0.05 0.00 -0.15 -0.04 6.85 6.72 1t3oA12 LEU 49 H -0.01 -0.05 -0.42 -0.55 8.37 7.34 1t3oA12 LEU 49 HA 0.22 0.25 0.68 -0.75 4.35 4.75 1t3oA12 LEU 49 HB2 0.13 0.07 0.08 -0.04 1.64 1.87 1t3oA12 LEU 49 HB3 0.10 -0.30 0.05 -0.04 1.64 1.45 1t3oA12 LEU 49 HG 0.52 0.07 -0.11 -0.04 1.64 2.08 1t3oA12 LEU 49 HD13 0.14 0.05 -0.06 -0.04 0.93 1.01 1t3oA12 LEU 49 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 1t3oA12 THR 50 H -0.04 0.09 0.02 -0.55 8.28 7.80 1t3oA12 THR 50 HA -0.06 0.02 0.23 -0.75 4.39 3.83 1t3oA12 THR 50 HB -0.00 0.27 -0.03 -0.04 4.32 4.52 1t3oA12 THR 50 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1t3oA12 ILE 51 H 0.02 -0.12 -0.57 -0.55 8.25 7.04 1t3oA12 ILE 51 HA -0.01 0.36 0.89 -0.75 4.18 4.67 1t3oA12 ILE 51 HB 0.02 -0.09 0.05 -0.04 1.89 1.83 1t3oA12 ILE 51 HG12 0.03 0.15 -0.22 -0.04 1.49 1.41 1t3oA12 ILE 51 HG13 0.05 -0.11 -0.29 -0.04 1.21 0.83 1t3oA12 ILE 51 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1t3oA12 ILE 51 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 1t3oA12 GLN 52 H -0.01 0.14 0.04 -0.55 8.47 8.09 1t3oA12 GLN 52 HA -0.27 0.07 0.51 -0.75 4.36 3.91 1t3oA12 GLN 52 HB2 -0.85 0.10 0.09 -0.04 2.15 1.44 1t3oA12 GLN 52 HB3 -0.16 0.08 0.01 -0.04 2.02 1.91 1t3oA12 GLN 52 HG2 0.06 -0.14 -0.01 -0.04 2.40 2.27 1t3oA12 GLN 52 HG3 0.00 0.05 -0.27 -0.04 2.39 2.13 1t3oA12 GLN 52 HE21 0.07 -0.09 -0.13 -0.04 6.97 6.78 1t3oA12 GLN 52 HE22 0.42 0.09 -0.16 -0.04 7.69 8.00 1t3oA12 GLU 53 H -0.04 -0.16 -0.53 -0.55 8.60 7.33 1t3oA12 GLU 53 HA -0.02 0.29 0.64 -0.75 4.29 4.45 1t3oA12 GLU 53 HB2 0.06 0.14 -0.01 -0.04 2.09 2.23 1t3oA12 GLU 53 HB3 0.03 -0.27 -0.00 -0.04 1.99 1.71 1t3oA12 GLU 53 HG2 -0.14 -0.15 -0.05 -0.04 2.34 1.96 1t3oA12 GLU 53 HG3 -0.06 0.11 -0.38 -0.04 2.34 1.97 1t3oA12 GLU 54 H -0.04 -0.15 -0.46 -0.55 8.60 7.40 1t3oA12 GLU 54 HA -0.03 0.11 0.50 -0.75 4.29 4.12 1t3oA12 GLU 54 HB2 -0.03 0.05 -0.02 -0.04 2.09 2.05 1t3oA12 GLU 54 HB3 -0.02 0.09 -0.05 -0.04 1.99 1.96 1t3oA12 GLU 54 HG2 -0.03 -0.20 -0.06 -0.04 2.34 2.01 1t3oA12 GLU 54 HG3 -0.02 0.09 0.04 -0.04 2.34 2.41 1t3oA12 ASN 55 H -0.07 0.25 -0.29 -0.55 8.53 7.87 1t3oA12 ASN 55 HA -0.04 0.20 0.28 -0.75 4.76 4.44 1t3oA12 ASN 55 HB2 -0.05 0.04 -0.02 -0.04 2.88 2.81 1t3oA12 ASN 55 HB3 -0.15 -0.07 0.12 -0.04 2.79 2.65 1t3oA12 ASN 55 HD21 -0.01 -0.01 -0.78 -0.04 7.03 6.19 1t3oA12 ASN 55 HD22 0.03 0.14 -0.55 -0.04 7.74 7.31 1t3oA12 ASN 56 H -0.32 -0.00 -0.04 -0.55 8.53 7.61 1t3oA12 ASN 56 HA -0.14 -0.03 0.36 -0.75 4.76 4.20 1t3oA12 ASN 56 HB2 -0.08 0.25 -0.13 -0.04 2.88 2.89 1t3oA12 ASN 56 HB3 -0.01 0.11 0.25 -0.04 2.79 3.10 1t3oA12 ASN 56 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1t3oA12 ASN 56 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 1t3oA12 ARG 57 H -0.00 0.82 -0.83 -0.55 8.46 7.89 1t3oA12 ARG 57 HA 0.05 0.20 0.80 -0.75 4.34 4.63 1t3oA12 ARG 57 HB2 0.02 -0.01 0.02 -0.04 1.90 1.88 1t3oA12 ARG 57 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 1t3oA12 ARG 57 HG2 0.00 0.24 0.15 -0.04 1.67 2.02 1t3oA12 ARG 57 HG3 0.00 -0.35 0.19 -0.04 1.67 1.47 1t3oA12 ARG 57 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1t3oA12 ARG 57 HD3 -0.00 0.06 0.05 -0.04 3.22 3.28 1t3oA12 ALA 58 H 0.00 0.27 0.02 -0.55 8.40 8.14 1t3oA12 ALA 58 HA 0.01 0.16 0.53 -0.75 4.34 4.29 1t3oA12 ALA 58 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1t3oA12 ALA 59 H 0.02 0.37 -0.10 -0.55 8.40 8.14 1t3oA12 ALA 59 HA 0.00 0.00 0.48 -0.75 4.34 4.07 1t3oA12 ALA 59 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1t3oA12 ALA 60 H 0.01 0.16 0.22 -0.55 8.40 8.24 1t3oA12 ALA 60 HA 0.01 0.18 0.73 -0.75 4.34 4.51 1t3oA12 ALA 60 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 1t3oA12 LEU 61 H 0.01 0.18 0.13 -0.55 8.37 8.14 1t3oA12 LEU 61 HA 0.01 0.25 0.91 -0.75 4.35 4.76 1t3oA12 LEU 61 HB2 0.01 0.02 -0.00 -0.04 1.64 1.62 1t3oA12 LEU 61 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1t3oA12 LEU 61 HG 0.02 -0.03 -0.35 -0.04 1.64 1.24 1t3oA12 LEU 61 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 1t3oA12 LEU 61 HD23 0.02 0.06 -0.08 -0.04 0.89 0.84 1t3oA12 SER 62 H 0.01 0.19 0.07 -0.55 8.46 8.18 1t3oA12 SER 62 HA 0.01 0.07 0.35 -0.75 4.49 4.15 1t3oA12 SER 62 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.81 1t3oA12 SER 62 HB3 0.01 0.09 0.04 -0.04 3.93 4.02 1t3oA12 SER 63 H 0.00 0.25 0.36 -0.55 8.46 8.53 1t3oA12 SER 63 HA 0.00 0.08 0.17 -0.75 4.49 3.98 1t3oA12 SER 63 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 1t3oA12 SER 63 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 1t3oA12 ASP 64 H 0.00 0.14 -0.90 -0.55 8.40 7.10 1t3oA12 ASP 64 HA 0.00 -0.01 0.13 -0.75 4.63 4.00 1t3oA12 ASP 64 HB2 0.00 0.08 -0.24 -0.04 2.71 2.51 1t3oA12 ASP 64 HB3 0.00 0.15 0.09 -0.04 2.70 2.90 1t3oA12 VAL 65 H 0.00 0.03 -0.32 -0.55 8.24 7.40 1t3oA12 VAL 65 HA 0.00 0.18 0.33 -0.75 4.13 3.88 1t3oA12 VAL 65 HB 0.00 -0.05 -0.08 -0.04 2.12 1.95 1t3oA12 VAL 65 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1t3oA12 VAL 65 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1t3oA12 ILE 66 H 0.00 -0.03 -0.50 -0.55 8.25 7.17 1t3oA12 ILE 66 HA -0.00 0.01 0.24 -0.75 4.18 3.68 1t3oA12 ILE 66 HB -0.00 0.08 0.25 -0.04 1.89 2.18 1t3oA12 ILE 66 HG12 -0.00 -0.07 -0.08 -0.04 1.49 1.29 1t3oA12 ILE 66 HG13 -0.00 0.09 -0.68 -0.04 1.21 0.57 1t3oA12 ILE 66 HG23 -0.01 0.06 -0.17 -0.04 0.93 0.77 1t3oA12 ILE 66 HD13 -0.00 0.04 0.05 -0.04 0.88 0.93 1t3oA12 SER 67 H -0.00 0.44 -1.01 -0.55 8.46 7.34 1t3oA12 SER 67 HA -0.00 -0.00 0.26 -0.75 4.49 3.99 1t3oA12 SER 67 HB2 -0.00 0.29 -0.06 -0.04 3.95 4.14 1t3oA12 SER 67 HB3 0.00 0.01 -0.03 -0.04 3.93 3.88 1t3oA12 ALA 68 H -0.00 0.66 0.25 -0.55 8.40 8.76 1t3oA12 ALA 68 HA -0.00 -0.00 0.73 -0.75 4.34 4.31 1t3oA12 ALA 68 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1t3oA12 LEU 69 H -0.01 0.16 0.14 -0.55 8.37 8.12 1t3oA12 LEU 69 HA -0.01 -0.02 0.28 -0.75 4.35 3.85 1t3oA12 LEU 69 HB2 -0.01 0.25 0.05 -0.04 1.64 1.89 1t3oA12 LEU 69 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1t3oA12 LEU 69 HG -0.01 -0.04 -0.20 -0.04 1.64 1.35 1t3oA12 LEU 69 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1t3oA12 LEU 69 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1t3oA12 SER 70 H -0.00 0.18 -0.23 -0.55 8.46 7.86 1t3oA12 SER 70 HA -0.00 0.13 0.29 -0.75 4.49 4.15 1t3oA12 SER 70 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 1t3oA12 SER 70 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.85 1t3oA12 SER 71 H -0.01 -0.02 -0.45 -0.55 8.46 7.44 1t3oA12 SER 71 HA -0.00 0.26 0.77 -0.75 4.49 4.76 1t3oA12 SER 71 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 1t3oA12 SER 71 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1t3oA12 GLN 72 H -0.01 0.39 -0.64 -0.55 8.47 7.66 1t3oA12 GLN 72 HA -0.01 -0.09 0.43 -0.75 4.36 3.94 1t3oA12 GLN 72 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 1t3oA12 GLN 72 HB3 -0.01 0.14 0.15 -0.04 2.02 2.26 1t3oA12 GLN 72 HG2 -0.01 0.14 0.05 -0.04 2.40 2.54 1t3oA12 GLN 72 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 1t3oA12 GLN 72 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.84 1t3oA12 GLN 72 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1t3oA12 LYS 73 H -0.01 0.09 0.21 -0.55 8.42 8.15 1t3oA12 LYS 73 HA -0.01 0.16 0.77 -0.75 4.32 4.49 1t3oA12 LYS 73 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1t3oA12 LYS 73 HB3 -0.01 0.12 0.05 -0.04 1.79 1.92 1t3oA12 LYS 73 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1t3oA12 LYS 73 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 1t3oA12 LYS 73 HD2 -0.01 0.07 0.09 -0.04 1.69 1.80 1t3oA12 LYS 73 HD3 -0.01 -0.09 0.23 -0.04 1.68 1.77 1t3oA12 LYS 73 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.97 1t3oA12 LYS 73 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1t3oA12 LYS 74 H -0.01 0.24 0.07 -0.55 8.42 8.17 1t3oA12 LYS 74 HA -0.01 0.19 0.44 -0.75 4.32 4.19 1t3oA12 LYS 74 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 1t3oA12 LYS 74 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 1t3oA12 LYS 74 HG2 -0.02 0.04 0.00 -0.04 1.46 1.45 1t3oA12 LYS 74 HG3 -0.01 0.02 -0.47 -0.04 1.46 0.95 1t3oA12 LYS 74 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 1t3oA12 LYS 74 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.57 1t3oA12 LYS 74 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1t3oA12 LYS 74 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90