============================================================================= 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 15.874 26.928 -0.212 -99.200 -91.000 HIS 5 0.900 14.029 17.098 -0.344 -99.200 -91.000 HIS 10 0.900 3.632 6.503 0.319 -99.200 -91.000 HIS 49 0.900 -2.444 10.841 -0.079 -99.200 -91.000 HIS 53 0.900 -6.117 7.533 7.997 -99.200 -91.000 TYR 58 0.840 -10.245 6.699 4.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3oA1 HIS -9 H -0.02 0.00 0.06 -0.55 8.41 7.90 1t3oA1 HIS -9 HA 0.02 -0.17 0.18 -0.75 4.63 3.90 1t3oA1 HIS -9 HB2 0.01 -0.00 0.04 -0.04 3.26 3.27 1t3oA1 HIS -9 HB3 0.01 -0.06 -0.05 -0.04 3.20 3.06 1t3oA1 HIS -9 HD2 0.02 -0.03 0.01 -0.04 6.97 6.92 1t3oA1 HIS -9 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1t3oA1 SER -8 H 0.08 0.03 0.05 -0.55 8.46 8.08 1t3oA1 SER -8 HA 0.03 -0.08 0.39 -0.75 4.49 4.07 1t3oA1 SER -8 HB2 0.04 -0.06 0.04 -0.04 3.95 3.92 1t3oA1 SER -8 HB3 0.04 0.24 0.43 -0.04 3.93 4.60 1t3oA1 SER -7 H 0.02 0.01 0.05 -0.55 8.46 7.99 1t3oA1 SER -7 HA 0.04 -0.00 0.32 -0.75 4.49 4.09 1t3oA1 SER -7 HB2 0.02 0.36 0.36 -0.04 3.95 4.65 1t3oA1 SER -7 HB3 0.02 -0.13 0.20 -0.04 3.93 3.99 1t3oA1 GLY -6 H 0.02 0.15 0.11 -0.55 8.43 8.17 1t3oA1 GLY -6 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1t3oA1 GLY -6 HA3 -0.02 0.21 0.62 -0.51 4.01 4.31 1t3oA1 HIS -5 H 0.09 -0.01 -0.19 -0.55 8.41 7.76 1t3oA1 HIS -5 HA -0.03 0.19 0.83 -0.75 4.63 4.87 1t3oA1 HIS -5 HB2 -0.02 0.05 -0.15 -0.04 3.26 3.10 1t3oA1 HIS -5 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.06 1t3oA1 HIS -5 HD2 -0.00 -0.05 -0.45 -0.04 6.97 6.43 1t3oA1 HIS -5 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1t3oA1 ILE -4 H -0.40 0.18 0.09 -0.55 8.25 7.57 1t3oA1 ILE -4 HA -0.07 0.09 0.58 -0.75 4.18 4.03 1t3oA1 ILE -4 HB -0.11 0.05 0.08 -0.04 1.89 1.87 1t3oA1 ILE -4 HG12 -0.08 -0.11 -0.11 -0.04 1.49 1.16 1t3oA1 ILE -4 HG13 -0.06 0.08 0.05 -0.04 1.21 1.23 1t3oA1 ILE -4 HG23 -0.22 0.01 0.13 -0.04 0.93 0.81 1t3oA1 ILE -4 HD13 -0.06 0.01 -0.01 -0.04 0.88 0.78 1t3oA1 GLU -3 H 0.00 0.26 0.23 -0.55 8.60 8.54 1t3oA1 GLU -3 HA 0.09 0.16 0.75 -0.75 4.29 4.53 1t3oA1 GLU -3 HB2 0.07 0.01 0.19 -0.04 2.09 2.32 1t3oA1 GLU -3 HB3 0.11 -0.03 0.05 -0.04 1.99 2.09 1t3oA1 GLU -3 HG2 0.03 -0.03 0.15 -0.04 2.34 2.45 1t3oA1 GLU -3 HG3 0.02 0.09 -0.04 -0.04 2.34 2.37 1t3oA1 GLY -2 H -0.04 -0.09 -0.41 -0.55 8.43 7.35 1t3oA1 GLY -2 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.66 1t3oA1 GLY -2 HA3 -0.01 0.16 0.33 -0.51 4.01 3.97 1t3oA1 ARG -1 H -0.03 0.18 0.19 -0.55 8.46 8.25 1t3oA1 ARG -1 HA -0.21 0.20 0.69 -0.75 4.34 4.26 1t3oA1 ARG -1 HB2 -0.12 0.11 0.09 -0.04 1.90 1.94 1t3oA1 ARG -1 HB3 -0.08 -0.00 -0.12 -0.04 1.80 1.55 1t3oA1 ARG -1 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.51 1t3oA1 ARG -1 HG3 -0.02 -0.02 -0.34 -0.04 1.67 1.25 1t3oA1 ARG -1 HD2 -0.02 0.00 -0.12 -0.04 3.22 3.05 1t3oA1 ARG -1 HD3 -0.04 -0.02 -0.18 -0.04 3.22 2.94 1t3oA1 HIS 0 H -0.29 0.37 0.28 -0.55 8.41 8.23 1t3oA1 HIS 0 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1t3oA1 HIS 0 HB2 0.02 -0.05 -0.09 -0.04 3.26 3.10 1t3oA1 HIS 0 HB3 0.02 0.20 -0.19 -0.04 3.20 3.18 1t3oA1 HIS 0 HD2 0.03 -0.04 0.11 -0.04 6.97 7.02 1t3oA1 HIS 0 HE1 0.07 0.16 0.00 -0.04 7.75 7.93 1t3oA1 MET 1 H 0.10 0.26 0.09 -0.55 8.47 8.36 1t3oA1 MET 1 HA 0.09 0.40 1.07 -0.75 4.52 5.33 1t3oA1 MET 1 HB2 0.03 -0.02 -0.07 -0.04 2.15 2.05 1t3oA1 MET 1 HB3 0.04 0.02 0.08 -0.04 2.03 2.13 1t3oA1 MET 1 HG2 0.03 -0.02 -0.49 -0.04 2.63 2.11 1t3oA1 MET 1 HG3 0.03 -0.04 -0.52 -0.04 2.56 1.99 1t3oA1 MET 1 HE3 0.01 0.01 -0.17 -0.04 2.10 1.91 1t3oA1 LEU 2 H 0.06 0.67 0.18 -0.55 8.37 8.74 1t3oA1 LEU 2 HA 0.01 0.18 0.91 -0.75 4.35 4.70 1t3oA1 LEU 2 HB2 -0.06 -0.09 -0.07 -0.04 1.64 1.38 1t3oA1 LEU 2 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.45 1t3oA1 LEU 2 HG -0.05 0.05 -0.06 -0.04 1.64 1.54 1t3oA1 LEU 2 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 1t3oA1 LEU 2 HD23 -0.02 -0.06 0.02 -0.04 0.89 0.80 1t3oA1 VAL 3 H 0.01 0.17 0.15 -0.55 8.24 8.01 1t3oA1 VAL 3 HA 0.01 0.08 0.64 -0.75 4.13 4.11 1t3oA1 VAL 3 HB 0.01 0.09 -0.11 -0.04 2.12 2.07 1t3oA1 VAL 3 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1t3oA1 VAL 3 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 1t3oA1 LEU 4 H 0.01 0.76 0.35 -0.55 8.37 8.94 1t3oA1 LEU 4 HA 0.01 0.12 0.86 -0.75 4.35 4.58 1t3oA1 LEU 4 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.52 1t3oA1 LEU 4 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 1t3oA1 LEU 4 HG 0.02 0.02 -0.19 -0.04 1.64 1.44 1t3oA1 LEU 4 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1t3oA1 LEU 4 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1t3oA1 SER 5 H 0.00 0.16 0.10 -0.55 8.46 8.17 1t3oA1 SER 5 HA 0.00 0.07 0.92 -0.75 4.49 4.73 1t3oA1 SER 5 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 1t3oA1 SER 5 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1t3oA1 ARG 6 H 0.00 0.40 0.40 -0.55 8.46 8.71 1t3oA1 ARG 6 HA 0.00 0.12 0.82 -0.75 4.34 4.53 1t3oA1 ARG 6 HB2 0.01 0.11 -0.10 -0.04 1.90 1.87 1t3oA1 ARG 6 HB3 0.01 0.01 -0.03 -0.04 1.80 1.74 1t3oA1 ARG 6 HG2 0.00 -0.32 -0.26 -0.04 1.67 1.06 1t3oA1 ARG 6 HG3 0.00 0.09 -0.09 -0.04 1.67 1.63 1t3oA1 ARG 6 HD2 0.00 -0.26 -0.11 -0.04 3.22 2.81 1t3oA1 ARG 6 HD3 0.00 0.13 -0.11 -0.04 3.22 3.20 1t3oA1 LYS 7 H 0.00 0.21 0.11 -0.55 8.42 8.20 1t3oA1 LYS 7 HA 0.00 0.22 0.61 -0.75 4.32 4.39 1t3oA1 LYS 7 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1t3oA1 LYS 7 HB3 0.00 0.03 0.20 -0.04 1.79 1.98 1t3oA1 LYS 7 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1t3oA1 LYS 7 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1t3oA1 LYS 7 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 1t3oA1 LYS 7 HD3 0.00 0.23 -0.29 -0.04 1.68 1.58 1t3oA1 LYS 7 HE2 0.00 0.00 -0.17 -0.04 2.99 2.78 1t3oA1 LYS 7 HE3 0.00 -0.02 -0.41 -0.04 2.99 2.53 1t3oA1 ILE 8 H 0.00 0.14 -0.76 -0.55 8.25 7.08 1t3oA1 ILE 8 HA 0.00 0.27 0.74 -0.75 4.18 4.44 1t3oA1 ILE 8 HB 0.00 -0.09 -0.06 -0.04 1.89 1.69 1t3oA1 ILE 8 HG12 0.00 -0.24 -0.12 -0.04 1.49 1.09 1t3oA1 ILE 8 HG13 0.00 0.06 -0.05 -0.04 1.21 1.19 1t3oA1 ILE 8 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 1t3oA1 ILE 8 HD13 0.00 0.07 -0.21 -0.04 0.88 0.71 1t3oA1 ASN 9 H 0.00 0.14 -0.08 -0.55 8.53 8.05 1t3oA1 ASN 9 HA 0.00 0.05 0.22 -0.75 4.76 4.27 1t3oA1 ASN 9 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 1t3oA1 ASN 9 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.71 1t3oA1 ASN 9 HD21 0.00 -0.06 -0.38 -0.04 7.03 6.55 1t3oA1 ASN 9 HD22 0.00 0.01 -0.18 -0.04 7.74 7.53 1t3oA1 GLU 10 H 0.00 -0.17 -0.78 -0.55 8.60 7.11 1t3oA1 GLU 10 HA -0.00 0.15 0.47 -0.75 4.29 4.16 1t3oA1 GLU 10 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1t3oA1 GLU 10 HB3 0.00 0.08 -0.00 -0.04 1.99 2.02 1t3oA1 GLU 10 HG2 0.00 -0.16 -0.13 -0.04 2.34 2.02 1t3oA1 GLU 10 HG3 0.00 0.01 -0.37 -0.04 2.34 1.94 1t3oA1 ALA 11 H -0.00 0.16 0.13 -0.55 8.40 8.13 1t3oA1 ALA 11 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1t3oA1 ALA 11 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.30 1t3oA1 ILE 12 H 0.00 0.34 0.05 -0.55 8.25 8.10 1t3oA1 ILE 12 HA -0.00 0.18 0.88 -0.75 4.18 4.48 1t3oA1 ILE 12 HB 0.01 0.01 0.17 -0.04 1.89 2.04 1t3oA1 ILE 12 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1t3oA1 ILE 12 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.11 1t3oA1 ILE 12 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1t3oA1 ILE 12 HD13 0.01 0.03 -0.30 -0.04 0.88 0.58 1t3oA1 GLN 13 H -0.02 0.27 0.08 -0.55 8.47 8.26 1t3oA1 GLN 13 HA -0.03 0.28 1.09 -0.75 4.36 4.94 1t3oA1 GLN 13 HB2 -0.02 0.00 -0.04 -0.04 2.15 2.05 1t3oA1 GLN 13 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 1t3oA1 GLN 13 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.32 1t3oA1 GLN 13 HG3 -0.07 -0.10 -0.24 -0.04 2.39 1.94 1t3oA1 GLN 13 HE21 -0.08 -0.07 -0.31 -0.04 6.97 6.47 1t3oA1 GLN 13 HE22 -0.04 0.05 -0.36 -0.04 7.69 7.30 1t3oA1 ILE 14 H -0.07 0.74 0.19 -0.55 8.25 8.56 1t3oA1 ILE 14 HA -0.20 0.20 1.11 -0.75 4.18 4.54 1t3oA1 ILE 14 HB -0.13 -0.01 -0.01 -0.04 1.89 1.70 1t3oA1 ILE 14 HG12 0.00 -0.18 0.21 -0.04 1.49 1.47 1t3oA1 ILE 14 HG13 0.25 -0.02 -0.06 -0.04 1.21 1.34 1t3oA1 ILE 14 HG23 0.02 0.04 -0.06 -0.04 0.93 0.88 1t3oA1 ILE 14 HD13 0.05 0.03 -0.02 -0.04 0.88 0.90 1t3oA1 GLY 15 H -0.36 0.29 0.13 -0.55 8.43 7.94 1t3oA1 GLY 15 HA2 -0.32 0.09 0.30 -0.51 4.01 3.56 1t3oA1 GLY 15 HA3 -1.44 0.05 0.17 -0.51 4.01 2.29 1t3oA1 ALA 16 H -0.19 0.05 -0.67 -0.55 8.40 7.04 1t3oA1 ALA 16 HA -0.06 0.01 0.11 -0.75 4.34 3.65 1t3oA1 ALA 16 HB3 -0.03 0.06 -0.05 -0.04 1.41 1.35 1t3oA1 ASP 17 H -0.10 0.28 -0.51 -0.55 8.40 7.52 1t3oA1 ASP 17 HA 0.08 0.20 0.88 -0.75 4.63 5.03 1t3oA1 ASP 17 HB2 0.25 0.06 0.03 -0.04 2.71 3.01 1t3oA1 ASP 17 HB3 0.28 -0.04 0.12 -0.04 2.70 3.02 1t3oA1 ILE 18 H 0.03 0.29 0.13 -0.55 8.25 8.16 1t3oA1 ILE 18 HA 0.03 0.22 0.95 -0.75 4.18 4.64 1t3oA1 ILE 18 HB 0.12 -0.03 0.15 -0.04 1.89 2.09 1t3oA1 ILE 18 HG12 0.21 -0.04 -0.27 -0.04 1.49 1.35 1t3oA1 ILE 18 HG13 0.17 -0.11 -0.06 -0.04 1.21 1.16 1t3oA1 ILE 18 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1t3oA1 ILE 18 HD13 -0.01 0.05 -0.05 -0.04 0.88 0.83 1t3oA1 GLU 19 H 0.00 0.29 0.12 -0.55 8.60 8.46 1t3oA1 GLU 19 HA -0.00 0.57 0.84 -0.75 4.29 4.94 1t3oA1 GLU 19 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 1t3oA1 GLU 19 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.84 1t3oA1 GLU 19 HG2 -0.01 0.02 0.08 -0.04 2.34 2.38 1t3oA1 GLU 19 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 1t3oA1 VAL 20 H 0.00 0.44 0.18 -0.55 8.24 8.31 1t3oA1 VAL 20 HA -0.00 0.05 0.40 -0.75 4.13 3.83 1t3oA1 VAL 20 HB -0.00 0.31 0.06 -0.04 2.12 2.45 1t3oA1 VAL 20 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 1t3oA1 VAL 20 HG23 0.00 -0.01 0.03 -0.04 0.95 0.92 1t3oA1 LYS 21 H 0.00 0.25 0.07 -0.55 8.42 8.18 1t3oA1 LYS 21 HA 0.01 0.09 0.55 -0.75 4.32 4.21 1t3oA1 LYS 21 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 1t3oA1 LYS 21 HB3 0.00 0.09 0.18 -0.04 1.79 2.02 1t3oA1 LYS 21 HG2 -0.00 -0.14 -0.05 -0.04 1.46 1.23 1t3oA1 LYS 21 HG3 0.00 0.00 0.16 -0.04 1.46 1.58 1t3oA1 LYS 21 HD2 0.00 0.13 -0.11 -0.04 1.69 1.67 1t3oA1 LYS 21 HD3 -0.00 -0.07 -0.53 -0.04 1.68 1.03 1t3oA1 LYS 21 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.82 1t3oA1 LYS 21 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1t3oA1 VAL 22 H 0.01 0.11 0.07 -0.55 8.24 7.88 1t3oA1 VAL 22 HA 0.00 0.18 0.95 -0.75 4.13 4.52 1t3oA1 VAL 22 HB 0.01 -0.15 0.25 -0.04 2.12 2.19 1t3oA1 VAL 22 HG13 0.00 0.02 -0.14 -0.04 0.97 0.82 1t3oA1 VAL 22 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 1t3oA1 ILE 23 H 0.00 0.22 0.12 -0.55 8.25 8.03 1t3oA1 ILE 23 HA 0.00 0.31 0.61 -0.75 4.18 4.35 1t3oA1 ILE 23 HB 0.00 -0.01 0.15 -0.04 1.89 1.99 1t3oA1 ILE 23 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 1t3oA1 ILE 23 HG13 0.00 0.01 -0.16 -0.04 1.21 1.01 1t3oA1 ILE 23 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1t3oA1 ILE 23 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 1t3oA1 ALA 24 H 0.00 0.72 0.46 -0.55 8.40 9.04 1t3oA1 ALA 24 HA 0.00 0.17 0.92 -0.75 4.34 4.67 1t3oA1 ALA 24 HB3 0.00 0.00 -0.08 -0.04 1.41 1.29 1t3oA1 VAL 25 H 0.00 0.16 0.14 -0.55 8.24 7.99 1t3oA1 VAL 25 HA 0.00 0.17 0.71 -0.75 4.13 4.26 1t3oA1 VAL 25 HB 0.00 -0.01 0.19 -0.04 2.12 2.27 1t3oA1 VAL 25 HG13 0.00 -0.05 -0.10 -0.04 0.97 0.77 1t3oA1 VAL 25 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 1t3oA1 GLU 26 H 0.00 0.77 0.25 -0.55 8.60 9.08 1t3oA1 GLU 26 HA 0.00 0.18 0.75 -0.75 4.29 4.46 1t3oA1 GLU 26 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 1t3oA1 GLU 26 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 1t3oA1 GLU 26 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1t3oA1 GLU 26 HG3 0.00 -0.06 0.16 -0.04 2.34 2.41 1t3oA1 GLY 27 H 0.00 0.27 -0.56 -0.55 8.43 7.59 1t3oA1 GLY 27 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1t3oA1 GLY 27 HA3 0.00 0.14 0.67 -0.51 4.01 4.31 1t3oA1 ASP 28 H 0.00 0.44 0.06 -0.55 8.40 8.36 1t3oA1 ASP 28 HA 0.00 0.20 0.73 -0.75 4.63 4.80 1t3oA1 ASP 28 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 1t3oA1 ASP 28 HB3 0.00 0.01 -0.12 -0.04 2.70 2.54 1t3oA1 GLN 29 H 0.00 0.15 -0.20 -0.55 8.47 7.87 1t3oA1 GLN 29 HA 0.00 0.19 0.92 -0.75 4.36 4.72 1t3oA1 GLN 29 HB2 0.00 0.02 -0.02 -0.04 2.15 2.11 1t3oA1 GLN 29 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1t3oA1 GLN 29 HG2 0.00 -0.00 -0.26 -0.04 2.40 2.10 1t3oA1 GLN 29 HG3 0.00 -0.03 0.01 -0.04 2.39 2.34 1t3oA1 GLN 29 HE21 0.00 0.06 -0.05 -0.04 6.97 6.94 1t3oA1 GLN 29 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.53 1t3oA1 VAL 30 H 0.00 0.17 0.10 -0.55 8.24 7.96 1t3oA1 VAL 30 HA 0.00 0.33 1.14 -0.75 4.13 4.84 1t3oA1 VAL 30 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1t3oA1 VAL 30 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1t3oA1 VAL 30 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1t3oA1 LYS 31 H 0.00 0.51 0.33 -0.55 8.42 8.71 1t3oA1 LYS 31 HA 0.00 -0.12 1.20 -0.75 4.32 4.65 1t3oA1 LYS 31 HB2 0.01 0.13 -0.19 -0.04 1.87 1.77 1t3oA1 LYS 31 HB3 0.00 -0.05 -0.30 -0.04 1.79 1.40 1t3oA1 LYS 31 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1t3oA1 LYS 31 HG3 0.01 0.07 -0.28 -0.04 1.46 1.21 1t3oA1 LYS 31 HD2 0.00 -0.01 -0.13 -0.04 1.69 1.51 1t3oA1 LYS 31 HD3 0.01 -0.04 -0.16 -0.04 1.68 1.44 1t3oA1 LYS 31 HE2 0.01 -0.09 -0.24 -0.04 2.99 2.63 1t3oA1 LYS 31 HE3 0.00 -0.02 -0.17 -0.04 2.99 2.76 1t3oA1 LEU 32 H 0.01 0.47 0.44 -0.55 8.37 8.74 1t3oA1 LEU 32 HA 0.01 0.79 0.96 -0.75 4.35 5.35 1t3oA1 LEU 32 HB2 0.01 -0.25 0.17 -0.04 1.64 1.53 1t3oA1 LEU 32 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 1t3oA1 LEU 32 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 1t3oA1 LEU 32 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1t3oA1 LEU 32 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1t3oA1 GLY 33 H 0.01 0.11 0.27 -0.55 8.43 8.27 1t3oA1 GLY 33 HA2 0.02 0.09 0.58 -0.51 4.01 4.19 1t3oA1 GLY 33 HA3 0.02 0.05 0.24 -0.51 4.01 3.80 1t3oA1 ILE 34 H 0.03 0.67 0.21 -0.55 8.25 8.61 1t3oA1 ILE 34 HA 0.03 0.18 0.98 -0.75 4.18 4.61 1t3oA1 ILE 34 HB 0.05 0.04 0.00 -0.04 1.89 1.95 1t3oA1 ILE 34 HG12 0.05 0.04 0.05 -0.04 1.49 1.59 1t3oA1 ILE 34 HG13 0.07 -0.08 0.14 -0.04 1.21 1.30 1t3oA1 ILE 34 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1t3oA1 ILE 34 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 1t3oA1 ASP 35 H 0.02 0.24 0.16 -0.55 8.40 8.27 1t3oA1 ASP 35 HA 0.08 0.42 1.25 -0.75 4.63 5.63 1t3oA1 ASP 35 HB2 0.02 -0.03 -0.06 -0.04 2.71 2.60 1t3oA1 ASP 35 HB3 0.00 0.01 0.08 -0.04 2.70 2.74 1t3oA1 ALA 36 H 0.01 0.54 0.33 -0.55 8.40 8.74 1t3oA1 ALA 36 HA -0.15 0.29 0.98 -0.75 4.34 4.71 1t3oA1 ALA 36 HB3 -0.16 0.00 -0.02 -0.04 1.41 1.19 1t3oA1 PRO 37 HA -0.10 0.11 0.39 -0.51 4.44 4.33 1t3oA1 PRO 37 HB2 -0.05 0.07 0.18 -0.04 2.28 2.44 1t3oA1 PRO 37 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1t3oA1 PRO 37 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 1t3oA1 PRO 37 HG3 -0.08 0.09 0.09 -0.04 2.03 2.08 1t3oA1 PRO 37 HD2 -0.32 0.08 0.22 -0.04 3.68 3.62 1t3oA1 PRO 37 HD3 -0.13 0.20 0.19 -0.04 3.65 3.86 1t3oA1 LYS 38 H -0.25 0.24 -1.08 -0.55 8.42 6.77 1t3oA1 LYS 38 HA -0.19 -0.02 0.24 -0.75 4.32 3.60 1t3oA1 LYS 38 HB2 -0.14 0.24 -0.13 -0.04 1.87 1.80 1t3oA1 LYS 38 HB3 -0.04 0.06 0.18 -0.04 1.79 1.95 1t3oA1 LYS 38 HG2 0.00 0.01 -0.10 -0.04 1.46 1.34 1t3oA1 LYS 38 HG3 0.03 -0.05 0.13 -0.04 1.46 1.53 1t3oA1 LYS 38 HD2 0.15 -0.05 0.00 -0.04 1.69 1.75 1t3oA1 LYS 38 HD3 -0.22 -0.11 -0.13 -0.04 1.68 1.18 1t3oA1 LYS 38 HE2 0.25 0.11 -0.10 -0.04 2.99 3.21 1t3oA1 LYS 38 HE3 0.08 0.17 -0.04 -0.04 2.99 3.16 1t3oA1 HIS 39 H 0.13 -0.12 -0.44 -0.55 8.41 7.43 1t3oA1 HIS 39 HA -0.01 0.13 0.46 -0.75 4.63 4.46 1t3oA1 HIS 39 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.32 1t3oA1 HIS 39 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.16 1t3oA1 HIS 39 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 1t3oA1 HIS 39 HE1 0.10 -0.14 -0.22 -0.04 7.75 7.44 1t3oA1 ILE 40 H -0.13 0.11 0.12 -0.55 8.25 7.79 1t3oA1 ILE 40 HA -0.15 0.18 0.64 -0.75 4.18 4.10 1t3oA1 ILE 40 HB -0.14 0.02 -0.03 -0.04 1.89 1.69 1t3oA1 ILE 40 HG12 -0.21 -0.06 -0.05 -0.04 1.49 1.12 1t3oA1 ILE 40 HG13 -0.11 0.03 -0.09 -0.04 1.21 1.00 1t3oA1 ILE 40 HG23 -0.05 0.02 -0.01 -0.04 0.93 0.85 1t3oA1 ILE 40 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.85 1t3oA1 ASP 41 H -0.20 0.19 0.06 -0.55 8.40 7.89 1t3oA1 ASP 41 HA -0.35 0.13 0.75 -0.75 4.63 4.40 1t3oA1 ASP 41 HB2 -0.03 -0.05 -0.05 -0.04 2.71 2.54 1t3oA1 ASP 41 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.59 1t3oA1 ILE 42 H -0.22 0.20 0.15 -0.55 8.25 7.83 1t3oA1 ILE 42 HA -0.32 0.10 0.55 -0.75 4.18 3.75 1t3oA1 ILE 42 HB 0.07 -0.02 0.06 -0.04 1.89 1.97 1t3oA1 ILE 42 HG12 -0.11 0.05 0.06 -0.04 1.49 1.45 1t3oA1 ILE 42 HG13 0.00 0.04 0.02 -0.04 1.21 1.23 1t3oA1 ILE 42 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 1t3oA1 ILE 42 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.61 1t3oA1 HIS 43 H -0.30 0.28 0.23 -0.55 8.41 8.08 1t3oA1 HIS 43 HA -0.96 0.07 0.49 -0.75 4.63 3.48 1t3oA1 HIS 43 HB2 -0.20 0.11 -0.07 -0.04 3.26 3.07 1t3oA1 HIS 43 HB3 -0.39 -0.14 0.14 -0.04 3.20 2.77 1t3oA1 HIS 43 HD2 -0.70 0.08 -0.03 -0.04 6.97 6.28 1t3oA1 HIS 43 HE1 -0.09 0.04 -0.04 -0.04 7.75 7.61 1t3oA1 ARG 44 H 0.04 0.13 0.01 -0.55 8.46 8.09 1t3oA1 ARG 44 HA 0.04 0.23 0.77 -0.75 4.34 4.63 1t3oA1 ARG 44 HB2 0.07 -0.18 0.22 -0.04 1.90 1.96 1t3oA1 ARG 44 HB3 0.09 0.06 0.08 -0.04 1.80 1.99 1t3oA1 ARG 44 HG2 0.33 -0.12 -0.06 -0.04 1.67 1.78 1t3oA1 ARG 44 HG3 0.19 0.15 -0.02 -0.04 1.67 1.95 1t3oA1 ARG 44 HD2 0.14 -0.03 -0.00 -0.04 3.22 3.28 1t3oA1 ARG 44 HD3 0.09 0.03 0.02 -0.04 3.22 3.31 1t3oA1 LYS 45 H 0.04 0.11 0.09 -0.55 8.42 8.12 1t3oA1 LYS 45 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 1t3oA1 LYS 45 HB2 0.03 0.02 0.17 -0.04 1.87 2.04 1t3oA1 LYS 45 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1t3oA1 LYS 45 HG2 0.02 -0.04 0.12 -0.04 1.46 1.53 1t3oA1 LYS 45 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 1t3oA1 LYS 45 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1t3oA1 LYS 45 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1t3oA1 LYS 45 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1t3oA1 LYS 45 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1t3oA1 GLU 46 H -0.01 0.04 0.17 -0.55 8.60 8.26 1t3oA1 GLU 46 HA -0.03 -0.08 0.41 -0.75 4.29 3.84 1t3oA1 GLU 46 HB2 0.01 -0.03 -0.24 -0.04 2.09 1.79 1t3oA1 GLU 46 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 1t3oA1 GLU 46 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 1t3oA1 GLU 46 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.29 1t3oA1 ILE 47 H -0.11 0.08 0.09 -0.55 8.25 7.76 1t3oA1 ILE 47 HA -0.38 0.00 0.37 -0.75 4.18 3.43 1t3oA1 ILE 47 HB -0.72 -0.19 0.03 -0.04 1.89 0.96 1t3oA1 ILE 47 HG12 -0.13 0.02 0.10 -0.04 1.49 1.43 1t3oA1 ILE 47 HG13 -0.15 0.02 -0.09 -0.04 1.21 0.95 1t3oA1 ILE 47 HG23 -0.34 0.03 0.04 -0.04 0.93 0.62 1t3oA1 ILE 47 HD13 -0.14 -0.00 -0.02 -0.04 0.88 0.68 1t3oA1 TYR 48 H -0.38 0.09 0.22 -0.55 8.29 7.67 1t3oA1 TYR 48 HA -0.01 0.28 0.69 -0.75 4.56 4.77 1t3oA1 TYR 48 HB2 0.03 -0.02 0.11 -0.04 3.06 3.14 1t3oA1 TYR 48 HB3 0.03 0.13 0.05 -0.04 2.98 3.15 1t3oA1 TYR 48 HD2 0.08 0.03 -0.41 -0.04 7.15 6.81 1t3oA1 TYR 48 HE2 0.09 -0.04 -0.11 -0.04 6.85 6.75 1t3oA1 LEU 49 H -0.12 -0.04 -0.16 -0.55 8.37 7.50 1t3oA1 LEU 49 HA 0.23 0.25 0.69 -0.75 4.35 4.78 1t3oA1 LEU 49 HB2 0.16 0.04 0.12 -0.04 1.64 1.91 1t3oA1 LEU 49 HB3 0.14 -0.32 0.05 -0.04 1.64 1.47 1t3oA1 LEU 49 HG 0.62 0.10 -0.07 -0.04 1.64 2.25 1t3oA1 LEU 49 HD13 0.24 0.02 -0.03 -0.04 0.93 1.12 1t3oA1 LEU 49 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 1t3oA1 THR 50 H -0.08 0.07 0.00 -0.55 8.28 7.73 1t3oA1 THR 50 HA -0.05 0.01 0.17 -0.75 4.39 3.76 1t3oA1 THR 50 HB -0.05 0.02 -0.25 -0.04 4.32 4.00 1t3oA1 THR 50 HG23 0.00 0.11 -0.07 -0.04 1.22 1.23 1t3oA1 ILE 51 H 0.05 -0.10 -0.66 -0.55 8.25 7.00 1t3oA1 ILE 51 HA 0.01 0.32 0.82 -0.75 4.18 4.57 1t3oA1 ILE 51 HB 0.06 -0.14 0.08 -0.04 1.89 1.85 1t3oA1 ILE 51 HG12 0.04 0.09 -0.14 -0.04 1.49 1.43 1t3oA1 ILE 51 HG13 0.06 0.08 -0.26 -0.04 1.21 1.06 1t3oA1 ILE 51 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1t3oA1 ILE 51 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 1t3oA1 GLN 52 H 0.06 0.17 0.06 -0.55 8.47 8.21 1t3oA1 GLN 52 HA -0.17 0.09 0.49 -0.75 4.36 4.02 1t3oA1 GLN 52 HB2 -0.20 0.04 0.08 -0.04 2.15 2.04 1t3oA1 GLN 52 HB3 0.11 0.05 0.05 -0.04 2.02 2.19 1t3oA1 GLN 52 HG2 0.19 -0.05 -0.05 -0.04 2.40 2.45 1t3oA1 GLN 52 HG3 0.09 0.06 -0.48 -0.04 2.39 2.02 1t3oA1 GLN 52 HE21 0.08 -0.09 -0.17 -0.04 6.97 6.74 1t3oA1 GLN 52 HE22 0.16 0.38 -0.25 -0.04 7.69 7.94 1t3oA1 GLU 53 H 0.03 -0.07 -0.35 -0.55 8.60 7.67 1t3oA1 GLU 53 HA 0.02 0.25 0.39 -0.75 4.29 4.19 1t3oA1 GLU 53 HB2 0.05 0.14 0.03 -0.04 2.09 2.26 1t3oA1 GLU 53 HB3 0.14 -0.03 -0.00 -0.04 1.99 2.05 1t3oA1 GLU 53 HG2 -0.00 -0.27 -0.12 -0.04 2.34 1.90 1t3oA1 GLU 53 HG3 -0.04 0.20 -0.32 -0.04 2.34 2.13 1t3oA1 GLU 54 H -0.02 -0.01 -0.77 -0.55 8.60 7.24 1t3oA1 GLU 54 HA -0.02 0.18 0.67 -0.75 4.29 4.36 1t3oA1 GLU 54 HB2 -0.02 0.18 -0.06 -0.04 2.09 2.15 1t3oA1 GLU 54 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.85 1t3oA1 GLU 54 HG2 -0.03 -0.22 -0.19 -0.04 2.34 1.86 1t3oA1 GLU 54 HG3 -0.02 0.11 0.02 -0.04 2.34 2.41 1t3oA1 ASN 55 H -0.08 -0.02 -0.46 -0.55 8.53 7.43 1t3oA1 ASN 55 HA -0.06 0.09 0.71 -0.75 4.76 4.75 1t3oA1 ASN 55 HB2 -0.08 0.08 0.03 -0.04 2.88 2.86 1t3oA1 ASN 55 HB3 -0.24 -0.08 0.22 -0.04 2.79 2.65 1t3oA1 ASN 55 HD21 -0.03 0.22 -0.24 -0.04 7.03 6.94 1t3oA1 ASN 55 HD22 -0.44 -0.09 0.00 -0.04 7.74 7.17 1t3oA1 ASN 56 H -0.48 0.01 0.13 -0.55 8.53 7.65 1t3oA1 ASN 56 HA -0.34 -0.03 0.29 -0.75 4.76 3.93 1t3oA1 ASN 56 HB2 -0.04 0.19 -0.14 -0.04 2.88 2.85 1t3oA1 ASN 56 HB3 -0.01 0.18 -0.05 -0.04 2.79 2.87 1t3oA1 ASN 56 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1t3oA1 ASN 56 HD22 0.06 -0.01 0.01 -0.04 7.74 7.75 1t3oA1 ARG 57 H -0.05 -0.18 -0.78 -0.55 8.46 6.90 1t3oA1 ARG 57 HA 0.09 0.13 0.54 -0.75 4.34 4.34 1t3oA1 ARG 57 HB2 0.03 -0.02 -0.06 -0.04 1.90 1.82 1t3oA1 ARG 57 HB3 0.05 0.17 -0.05 -0.04 1.80 1.93 1t3oA1 ARG 57 HG2 0.00 0.28 -0.26 -0.04 1.67 1.64 1t3oA1 ARG 57 HG3 0.00 -0.14 -0.07 -0.04 1.67 1.42 1t3oA1 ARG 57 HD2 0.01 0.02 -0.07 -0.04 3.22 3.13 1t3oA1 ARG 57 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1t3oA1 ALA 58 H -0.01 0.25 -0.13 -0.55 8.40 7.97 1t3oA1 ALA 58 HA 0.01 0.08 0.50 -0.75 4.34 4.17 1t3oA1 ALA 58 HB3 0.01 0.06 0.01 -0.04 1.41 1.46 1t3oA1 ALA 59 H -0.02 0.00 0.13 -0.55 8.40 7.96 1t3oA1 ALA 59 HA -0.01 0.24 0.95 -0.75 4.34 4.77 1t3oA1 ALA 59 HB3 -0.02 0.07 0.02 -0.04 1.41 1.43 1t3oA1 ALA 60 H -0.01 0.24 0.07 -0.55 8.40 8.16 1t3oA1 ALA 60 HA -0.00 0.21 0.92 -0.75 4.34 4.71 1t3oA1 ALA 60 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1t3oA1 LEU 61 H -0.00 0.26 0.06 -0.55 8.37 8.14 1t3oA1 LEU 61 HA -0.00 0.17 0.99 -0.75 4.35 4.75 1t3oA1 LEU 61 HB2 -0.01 0.07 0.08 -0.04 1.64 1.75 1t3oA1 LEU 61 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1t3oA1 LEU 61 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 1t3oA1 LEU 61 HD13 -0.01 -0.05 -0.28 -0.04 0.93 0.55 1t3oA1 LEU 61 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1t3oA1 SER 62 H -0.00 0.18 0.14 -0.55 8.46 8.23 1t3oA1 SER 62 HA 0.00 0.06 0.30 -0.75 4.49 4.09 1t3oA1 SER 62 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1t3oA1 SER 62 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1t3oA1 SER 63 H 0.00 -0.04 -0.42 -0.55 8.46 7.46 1t3oA1 SER 63 HA 0.00 0.13 0.44 -0.75 4.49 4.30 1t3oA1 SER 63 HB2 0.00 0.21 -0.28 -0.04 3.95 3.84 1t3oA1 SER 63 HB3 0.00 -0.19 -0.15 -0.04 3.93 3.55 1t3oA1 ASP 64 H 0.00 0.03 -0.23 -0.55 8.40 7.65 1t3oA1 ASP 64 HA 0.00 -0.09 0.31 -0.75 4.63 4.09 1t3oA1 ASP 64 HB2 -0.00 -0.06 -0.10 -0.04 2.71 2.51 1t3oA1 ASP 64 HB3 0.00 0.27 0.15 -0.04 2.70 3.08 1t3oA1 VAL 65 H 0.00 0.02 0.03 -0.55 8.24 7.74 1t3oA1 VAL 65 HA 0.00 0.15 0.27 -0.75 4.13 3.80 1t3oA1 VAL 65 HB 0.00 -0.15 0.13 -0.04 2.12 2.06 1t3oA1 VAL 65 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 1t3oA1 VAL 65 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 1t3oA1 ILE 66 H 0.00 -0.22 -0.00 -0.55 8.25 7.48 1t3oA1 ILE 66 HA 0.00 0.30 0.73 -0.75 4.18 4.45 1t3oA1 ILE 66 HB 0.00 0.08 -0.38 -0.04 1.89 1.56 1t3oA1 ILE 66 HG12 0.00 0.10 -0.07 -0.04 1.49 1.48 1t3oA1 ILE 66 HG13 0.00 -0.14 -0.17 -0.04 1.21 0.87 1t3oA1 ILE 66 HG23 0.00 0.06 -0.16 -0.04 0.93 0.79 1t3oA1 ILE 66 HD13 0.00 -0.07 -0.14 -0.04 0.88 0.63 1t3oA1 SER 67 H 0.00 -0.21 0.00 -0.55 8.46 7.70 1t3oA1 SER 67 HA 0.00 -0.01 0.33 -0.75 4.49 4.06 1t3oA1 SER 67 HB2 0.00 -0.04 -0.11 -0.04 3.95 3.76 1t3oA1 SER 67 HB3 0.00 0.14 0.07 -0.04 3.93 4.11 1t3oA1 ALA 68 H 0.00 0.25 0.32 -0.55 8.40 8.42 1t3oA1 ALA 68 HA 0.00 0.03 0.76 -0.75 4.34 4.38 1t3oA1 ALA 68 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1t3oA1 LEU 69 H 0.00 0.12 0.11 -0.55 8.37 8.06 1t3oA1 LEU 69 HA 0.00 -0.04 0.41 -0.75 4.35 3.97 1t3oA1 LEU 69 HB2 0.00 0.32 0.31 -0.04 1.64 2.23 1t3oA1 LEU 69 HB3 0.00 -0.14 0.15 -0.04 1.64 1.60 1t3oA1 LEU 69 HG 0.00 -0.05 -0.31 -0.04 1.64 1.24 1t3oA1 LEU 69 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1t3oA1 LEU 69 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 1t3oA1 SER 70 H 0.00 0.13 0.06 -0.55 8.46 8.11 1t3oA1 SER 70 HA 0.00 0.14 0.12 -0.75 4.49 3.99 1t3oA1 SER 70 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1t3oA1 SER 70 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1t3oA1 SER 71 H 0.00 -0.11 -0.44 -0.55 8.46 7.37 1t3oA1 SER 71 HA 0.00 0.22 0.81 -0.75 4.49 4.77 1t3oA1 SER 71 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 1t3oA1 SER 71 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1t3oA1 GLN 72 H 0.00 -0.02 -0.32 -0.55 8.47 7.59 1t3oA1 GLN 72 HA 0.00 0.01 0.37 -0.75 4.36 3.99 1t3oA1 GLN 72 HB2 0.00 0.18 0.13 -0.04 2.15 2.42 1t3oA1 GLN 72 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 1t3oA1 GLN 72 HG2 0.00 0.04 -0.22 -0.04 2.40 2.18 1t3oA1 GLN 72 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.25 1t3oA1 GLN 72 HE21 0.00 0.55 0.30 -0.04 6.97 7.78 1t3oA1 GLN 72 HE22 0.00 -0.03 0.18 -0.04 7.69 7.81 1t3oA1 LYS 73 H 0.00 0.10 0.05 -0.55 8.42 8.01 1t3oA1 LYS 73 HA 0.00 -0.01 0.18 -0.75 4.32 3.74 1t3oA1 LYS 73 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 1t3oA1 LYS 73 HB3 0.00 -0.06 0.08 -0.04 1.79 1.77 1t3oA1 LYS 73 HG2 0.00 0.08 0.09 -0.04 1.46 1.58 1t3oA1 LYS 73 HG3 0.00 -0.00 0.04 -0.04 1.46 1.45 1t3oA1 LYS 73 HD2 0.00 -0.04 0.08 -0.04 1.69 1.69 1t3oA1 LYS 73 HD3 0.00 -0.03 0.13 -0.04 1.68 1.74 1t3oA1 LYS 73 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1t3oA1 LYS 73 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1t3oA1 LYS 74 H 0.00 0.13 0.16 -0.55 8.42 8.16 1t3oA1 LYS 74 HA 0.00 0.22 0.75 -0.75 4.32 4.54 1t3oA1 LYS 74 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1t3oA1 LYS 74 HB3 0.00 -0.03 0.07 -0.04 1.79 1.78 1t3oA1 LYS 74 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.26 1t3oA1 LYS 74 HG3 0.00 0.25 -0.38 -0.04 1.46 1.29 1t3oA1 LYS 74 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.58 1t3oA1 LYS 74 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1t3oA1 LYS 74 HE2 0.00 -0.07 0.05 -0.04 2.99 2.93 1t3oA1 LYS 74 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91