============================================================================= 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 2 0.900 -13.125 -7.293 11.022 -99.200 -91.000 PHE 6 1.000 0.442 -4.603 8.422 -99.200 -91.000 PHE 38 1.000 -2.442 -5.971 -3.307 -99.200 -91.000 HIS 49 0.900 15.591 -9.384 0.300 -99.200 -91.000 PHE 75 1.000 0.109 9.822 -7.520 -99.200 -91.000 PHE 89 1.000 6.845 2.968 3.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g5mB15 GLY 1 HA2 0.03 -0.03 0.05 -0.51 4.01 3.56 2g5mB15 GLY 1 HA3 -0.02 -0.05 0.11 -0.51 4.01 3.53 2g5mB15 HIS 2 H -0.19 0.09 0.01 -0.55 8.41 7.77 2g5mB15 HIS 2 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 2g5mB15 HIS 2 HB2 0.02 0.12 0.21 -0.04 3.26 3.57 2g5mB15 HIS 2 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 2g5mB15 HIS 2 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 2g5mB15 HIS 2 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2g5mB15 MET 3 H 0.16 0.26 0.24 -0.55 8.47 8.58 2g5mB15 MET 3 HA 0.06 0.18 0.78 -0.75 4.52 4.79 2g5mB15 MET 3 HB2 0.05 0.04 0.24 -0.04 2.15 2.43 2g5mB15 MET 3 HB3 0.02 -0.03 -0.04 -0.04 2.03 1.93 2g5mB15 MET 3 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.55 2g5mB15 MET 3 HG3 0.02 -0.00 -0.01 -0.04 2.56 2.53 2g5mB15 MET 3 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.03 2g5mB15 GLU 4 H 0.08 0.77 0.05 -0.55 8.60 8.96 2g5mB15 GLU 4 HA 0.12 0.25 0.60 -0.75 4.29 4.51 2g5mB15 GLU 4 HB2 0.32 -0.12 0.24 -0.04 2.09 2.49 2g5mB15 GLU 4 HB3 0.29 0.03 0.04 -0.04 1.99 2.31 2g5mB15 GLU 4 HG2 0.09 -0.03 -0.25 -0.04 2.34 2.11 2g5mB15 GLU 4 HG3 0.11 0.21 0.03 -0.04 2.34 2.65 2g5mB15 LEU 5 H 0.05 0.42 0.12 -0.55 8.37 8.42 2g5mB15 LEU 5 HA -0.15 0.33 0.90 -0.75 4.35 4.67 2g5mB15 LEU 5 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 2g5mB15 LEU 5 HB3 -0.04 -0.05 -0.05 -0.04 1.64 1.46 2g5mB15 LEU 5 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 2g5mB15 LEU 5 HD13 -0.05 -0.04 -0.28 -0.04 0.93 0.52 2g5mB15 LEU 5 HD23 0.02 0.09 0.05 -0.04 0.89 1.00 2g5mB15 PHE 6 H -0.47 0.74 0.23 -0.55 8.34 8.29 2g5mB15 PHE 6 HA 0.02 0.25 1.03 -0.75 4.62 5.16 2g5mB15 PHE 6 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 2g5mB15 PHE 6 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 2g5mB15 PHE 6 HD2 0.03 0.00 -0.21 -0.04 7.28 7.07 2g5mB15 PHE 6 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.30 2g5mB15 PHE 6 HZ 0.03 -0.07 -0.05 -0.04 7.32 7.19 2g5mB15 PRO 7 HA 0.07 0.36 0.78 -0.51 4.44 5.14 2g5mB15 PRO 7 HB2 0.04 -0.03 -0.09 -0.04 2.28 2.16 2g5mB15 PRO 7 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 2g5mB15 PRO 7 HG2 0.07 0.01 0.11 -0.04 2.03 2.17 2g5mB15 PRO 7 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2g5mB15 PRO 7 HD2 0.17 0.08 0.24 -0.04 3.68 4.13 2g5mB15 PRO 7 HD3 0.11 0.21 0.21 -0.04 3.65 4.13 2g5mB15 VAL 8 H 0.12 0.74 0.32 -0.55 8.24 8.87 2g5mB15 VAL 8 HA 0.16 0.22 1.00 -0.75 4.13 4.75 2g5mB15 VAL 8 HB 0.35 -0.08 0.04 -0.04 2.12 2.38 2g5mB15 VAL 8 HG13 0.25 -0.01 -0.30 -0.04 0.97 0.87 2g5mB15 VAL 8 HG23 0.28 0.03 -0.19 -0.04 0.95 1.04 2g5mB15 GLU 9 H 0.06 0.24 0.14 -0.55 8.60 8.49 2g5mB15 GLU 9 HA -0.20 0.24 1.02 -0.75 4.29 4.60 2g5mB15 GLU 9 HB2 -0.04 0.00 -0.08 -0.04 2.09 1.94 2g5mB15 GLU 9 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 2g5mB15 GLU 9 HG2 -0.04 -0.01 -0.33 -0.04 2.34 1.93 2g5mB15 GLU 9 HG3 -0.09 0.00 -0.17 -0.04 2.34 2.05 2g5mB15 LEU 10 H -0.22 0.65 0.38 -0.55 8.37 8.64 2g5mB15 LEU 10 HA 0.05 0.16 0.89 -0.75 4.35 4.70 2g5mB15 LEU 10 HB2 0.33 -0.00 -0.06 -0.04 1.64 1.87 2g5mB15 LEU 10 HB3 0.16 0.05 -0.10 -0.04 1.64 1.71 2g5mB15 LEU 10 HG 0.16 0.05 0.02 -0.04 1.64 1.83 2g5mB15 LEU 10 HD13 0.21 -0.03 -0.02 -0.04 0.93 1.04 2g5mB15 LEU 10 HD23 0.08 0.02 0.02 -0.04 0.89 0.96 2g5mB15 GLU 11 H 0.04 0.26 0.21 -0.55 8.60 8.57 2g5mB15 GLU 11 HA 0.01 0.36 0.69 -0.75 4.29 4.59 2g5mB15 GLU 11 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2g5mB15 GLU 11 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.87 2g5mB15 GLU 11 HG2 0.01 -0.07 -0.13 -0.04 2.34 2.11 2g5mB15 GLU 11 HG3 0.02 0.06 -0.17 -0.04 2.34 2.21 2g5mB15 LYS 12 H 0.02 0.20 0.09 -0.55 8.42 8.17 2g5mB15 LYS 12 HA 0.04 0.03 0.44 -0.75 4.32 4.08 2g5mB15 LYS 12 HB2 0.02 0.07 -0.05 -0.04 1.87 1.87 2g5mB15 LYS 12 HB3 0.02 -0.15 -0.06 -0.04 1.79 1.57 2g5mB15 LYS 12 HG2 0.04 -0.12 -0.16 -0.04 1.46 1.18 2g5mB15 LYS 12 HG3 0.03 0.25 0.07 -0.04 1.46 1.76 2g5mB15 LYS 12 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2g5mB15 LYS 12 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.57 2g5mB15 LYS 12 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2g5mB15 LYS 12 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.88 2g5mB15 ASP 13 H 0.03 0.21 0.24 -0.55 8.40 8.33 2g5mB15 ASP 13 HA 0.02 0.17 0.55 -0.75 4.63 4.61 2g5mB15 ASP 13 HB2 0.02 0.04 0.19 -0.04 2.71 2.93 2g5mB15 ASP 13 HB3 0.02 -0.11 0.40 -0.04 2.70 2.96 2g5mB15 SER 14 H 0.01 -0.11 0.14 -0.55 8.46 7.96 2g5mB15 SER 14 HA 0.01 0.15 0.47 -0.75 4.49 4.36 2g5mB15 SER 14 HB2 0.01 0.22 -0.18 -0.04 3.95 3.95 2g5mB15 SER 14 HB3 0.01 -0.09 -0.09 -0.04 3.93 3.71 2g5mB15 GLU 15 H 0.01 0.07 0.20 -0.55 8.60 8.34 2g5mB15 GLU 15 HA 0.01 0.20 0.75 -0.75 4.29 4.50 2g5mB15 GLU 15 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 2g5mB15 GLU 15 HB3 0.01 -0.08 0.19 -0.04 1.99 2.07 2g5mB15 GLU 15 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 2g5mB15 GLU 15 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2g5mB15 GLY 16 H 0.02 0.07 0.22 -0.55 8.43 8.19 2g5mB15 GLY 16 HA2 0.02 0.09 0.26 -0.51 4.01 3.87 2g5mB15 GLY 16 HA3 0.02 0.20 0.59 -0.51 4.01 4.31 2g5mB15 LEU 17 H 0.03 0.26 0.14 -0.55 8.37 8.25 2g5mB15 LEU 17 HA 0.04 -0.04 0.87 -0.75 4.35 4.48 2g5mB15 LEU 17 HB2 0.04 0.15 0.06 -0.04 1.64 1.85 2g5mB15 LEU 17 HB3 0.04 -0.18 0.12 -0.04 1.64 1.58 2g5mB15 LEU 17 HG 0.10 0.05 -0.04 -0.04 1.64 1.71 2g5mB15 LEU 17 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.82 2g5mB15 LEU 17 HD23 0.06 0.02 -0.06 -0.04 0.89 0.88 2g5mB15 GLY 18 H 0.04 0.08 -0.00 -0.55 8.43 7.99 2g5mB15 GLY 18 HA2 0.02 0.30 0.76 -0.51 4.01 4.58 2g5mB15 GLY 18 HA3 0.04 -0.11 0.48 -0.51 4.01 3.91 2g5mB15 ILE 19 H 0.05 0.02 0.21 -0.55 8.25 7.98 2g5mB15 ILE 19 HA 0.03 -0.05 0.41 -0.75 4.18 3.82 2g5mB15 ILE 19 HB -0.00 0.07 0.28 -0.04 1.89 2.19 2g5mB15 ILE 19 HG12 0.00 -0.24 -0.51 -0.04 1.49 0.70 2g5mB15 ILE 19 HG13 -0.02 0.12 -0.11 -0.04 1.21 1.17 2g5mB15 ILE 19 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 2g5mB15 ILE 19 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 2g5mB15 SER 20 H 0.01 0.55 0.40 -0.55 8.46 8.87 2g5mB15 SER 20 HA 0.00 0.13 0.36 -0.75 4.49 4.24 2g5mB15 SER 20 HB2 0.02 -0.14 0.01 -0.04 3.95 3.80 2g5mB15 SER 20 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 2g5mB15 ILE 21 H 0.00 0.21 0.19 -0.55 8.25 8.10 2g5mB15 ILE 21 HA 0.02 0.12 1.13 -0.75 4.18 4.69 2g5mB15 ILE 21 HB -0.00 0.14 -0.02 -0.04 1.89 1.96 2g5mB15 ILE 21 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.39 2g5mB15 ILE 21 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.02 2g5mB15 ILE 21 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 2g5mB15 ILE 21 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 2g5mB15 ILE 22 H 0.06 1.00 0.19 -0.55 8.25 8.94 2g5mB15 ILE 22 HA 0.03 0.08 0.88 -0.75 4.18 4.43 2g5mB15 ILE 22 HB 0.03 -0.01 -0.24 -0.04 1.89 1.64 2g5mB15 ILE 22 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 2g5mB15 ILE 22 HG13 0.05 0.02 -0.34 -0.04 1.21 0.91 2g5mB15 ILE 22 HG23 0.09 0.02 -0.26 -0.04 0.93 0.73 2g5mB15 ILE 22 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 2g5mB15 GLY 23 H 0.04 0.14 0.12 -0.55 8.43 8.18 2g5mB15 GLY 23 HA2 0.05 0.22 0.82 -0.51 4.01 4.59 2g5mB15 GLY 23 HA3 0.03 -0.10 0.37 -0.51 4.01 3.80 2g5mB15 MET 24 H 0.16 0.83 0.31 -0.55 8.47 9.23 2g5mB15 MET 24 HA 0.06 0.11 0.93 -0.75 4.52 4.87 2g5mB15 MET 24 HB2 0.16 0.05 0.18 -0.04 2.15 2.50 2g5mB15 MET 24 HB3 0.04 -0.00 0.04 -0.04 2.03 2.07 2g5mB15 MET 24 HG2 0.03 0.04 -0.08 -0.04 2.63 2.58 2g5mB15 MET 24 HG3 0.07 -0.09 -0.43 -0.04 2.56 2.07 2g5mB15 MET 24 HE3 -0.17 0.01 -0.01 -0.04 2.10 1.89 2g5mB15 GLY 25 H 0.05 0.31 0.15 -0.55 8.43 8.39 2g5mB15 GLY 25 HA2 0.08 0.19 0.67 -0.51 4.01 4.44 2g5mB15 GLY 25 HA3 0.04 -0.12 0.36 -0.51 4.01 3.78 2g5mB15 ALA 26 H 0.03 0.33 0.05 -0.55 8.40 8.27 2g5mB15 ALA 26 HA 0.01 0.08 0.84 -0.75 4.34 4.52 2g5mB15 ALA 26 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2g5mB15 GLY 27 H 0.00 0.03 -0.06 -0.55 8.43 7.85 2g5mB15 GLY 27 HA2 -0.00 0.13 0.25 -0.51 4.01 3.88 2g5mB15 GLY 27 HA3 -0.00 0.19 0.43 -0.51 4.01 4.11 2g5mB15 ALA 28 H -0.00 0.10 0.07 -0.55 8.40 8.02 2g5mB15 ALA 28 HA -0.02 -0.01 0.72 -0.75 4.34 4.28 2g5mB15 ALA 28 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2g5mB15 ASP 29 H -0.02 -0.04 0.22 -0.55 8.40 8.01 2g5mB15 ASP 29 HA -0.01 0.29 0.75 -0.75 4.63 4.91 2g5mB15 ASP 29 HB2 -0.01 0.10 -0.33 -0.04 2.71 2.43 2g5mB15 ASP 29 HB3 -0.01 -0.19 0.09 -0.04 2.70 2.54 2g5mB15 MET 30 H -0.01 0.07 0.01 -0.55 8.47 8.00 2g5mB15 MET 30 HA -0.02 0.02 0.30 -0.75 4.52 4.07 2g5mB15 MET 30 HB2 -0.01 0.05 0.20 -0.04 2.15 2.35 2g5mB15 MET 30 HB3 -0.01 -0.00 0.05 -0.04 2.03 2.03 2g5mB15 MET 30 HG2 -0.01 -0.15 -0.69 -0.04 2.63 1.75 2g5mB15 MET 30 HG3 -0.01 0.12 -0.00 -0.04 2.56 2.63 2g5mB15 MET 30 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 2g5mB15 GLY 31 H -0.02 -0.18 -0.26 -0.55 8.43 7.42 2g5mB15 GLY 31 HA2 -0.02 0.08 0.35 -0.51 4.01 3.90 2g5mB15 GLY 31 HA3 -0.02 0.19 0.35 -0.51 4.01 4.03 2g5mB15 LEU 32 H -0.02 0.17 -0.06 -0.55 8.37 7.92 2g5mB15 LEU 32 HA -0.02 0.17 0.53 -0.75 4.35 4.27 2g5mB15 LEU 32 HB2 -0.02 -0.08 0.15 -0.04 1.64 1.65 2g5mB15 LEU 32 HB3 -0.02 0.07 0.06 -0.04 1.64 1.72 2g5mB15 LEU 32 HG -0.01 0.00 0.05 -0.04 1.64 1.64 2g5mB15 LEU 32 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2g5mB15 LEU 32 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 2g5mB15 GLU 33 H -0.03 -0.25 0.03 -0.55 8.60 7.81 2g5mB15 GLU 33 HA -0.03 -0.15 0.23 -0.75 4.29 3.59 2g5mB15 GLU 33 HB2 -0.06 0.25 -0.30 -0.04 2.09 1.94 2g5mB15 GLU 33 HB3 -0.06 0.14 0.13 -0.04 1.99 2.15 2g5mB15 GLU 33 HG2 -0.04 -0.04 -0.43 -0.04 2.34 1.79 2g5mB15 GLU 33 HG3 -0.05 0.10 -0.09 -0.04 2.34 2.25 2g5mB15 LYS 34 H -0.02 0.27 -0.24 -0.55 8.42 7.87 2g5mB15 LYS 34 HA -0.04 0.35 0.43 -0.75 4.32 4.31 2g5mB15 LYS 34 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 2g5mB15 LYS 34 HB3 -0.02 0.09 0.02 -0.04 1.79 1.84 2g5mB15 LYS 34 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.51 2g5mB15 LYS 34 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.50 2g5mB15 LYS 34 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2g5mB15 LYS 34 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2g5mB15 LYS 34 HE2 -0.01 -0.05 0.05 -0.04 2.99 2.94 2g5mB15 LYS 34 HE3 0.00 0.05 0.09 -0.04 2.99 3.09 2g5mB15 LEU 35 H -0.05 0.60 0.45 -0.55 8.37 8.82 2g5mB15 LEU 35 HA -0.00 -0.02 0.70 -0.75 4.35 4.27 2g5mB15 LEU 35 HB2 -0.05 0.09 -0.08 -0.04 1.64 1.56 2g5mB15 LEU 35 HB3 -0.02 -0.06 -0.20 -0.04 1.64 1.32 2g5mB15 LEU 35 HG -0.03 0.03 -0.48 -0.04 1.64 1.11 2g5mB15 LEU 35 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.64 2g5mB15 LEU 35 HD23 -0.00 -0.02 -0.30 -0.04 0.89 0.53 2g5mB15 GLY 36 H 0.03 0.21 -0.11 -0.55 8.43 8.01 2g5mB15 GLY 36 HA2 -0.26 0.21 0.93 -0.51 4.01 4.39 2g5mB15 GLY 36 HA3 -0.27 0.11 0.33 -0.51 4.01 3.67 2g5mB15 ILE 37 H -0.21 0.28 -0.01 -0.55 8.25 7.76 2g5mB15 ILE 37 HA -0.00 0.32 1.12 -0.75 4.18 4.86 2g5mB15 ILE 37 HB -0.08 0.04 0.15 -0.04 1.89 1.96 2g5mB15 ILE 37 HG12 -0.07 0.08 -0.18 -0.04 1.49 1.28 2g5mB15 ILE 37 HG13 -0.02 -0.00 -0.37 -0.04 1.21 0.78 2g5mB15 ILE 37 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 2g5mB15 ILE 37 HD13 -0.01 0.01 -0.34 -0.04 0.88 0.50 2g5mB15 PHE 38 H 0.20 0.45 0.15 -0.55 8.34 8.59 2g5mB15 PHE 38 HA -0.04 0.03 0.74 -0.75 4.62 4.60 2g5mB15 PHE 38 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 2g5mB15 PHE 38 HB3 -0.02 0.17 0.08 -0.04 3.06 3.25 2g5mB15 PHE 38 HD2 -0.02 0.13 -0.03 -0.04 7.28 7.32 2g5mB15 PHE 38 HE2 -0.01 0.08 0.08 -0.04 7.38 7.49 2g5mB15 PHE 38 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2g5mB15 VAL 39 H 0.15 0.63 0.12 -0.55 8.24 8.59 2g5mB15 VAL 39 HA 0.02 0.02 0.82 -0.75 4.13 4.24 2g5mB15 VAL 39 HB 0.04 -0.06 -0.18 -0.04 2.12 1.89 2g5mB15 VAL 39 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 2g5mB15 VAL 39 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2g5mB15 LYS 40 H 0.02 0.75 0.39 -0.55 8.42 9.03 2g5mB15 LYS 40 HA 0.02 0.22 0.78 -0.75 4.32 4.60 2g5mB15 LYS 40 HB2 0.03 -0.08 -0.55 -0.04 1.87 1.22 2g5mB15 LYS 40 HB3 0.02 -0.07 -0.20 -0.04 1.79 1.50 2g5mB15 LYS 40 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 2g5mB15 LYS 40 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.28 2g5mB15 LYS 40 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 2g5mB15 LYS 40 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2g5mB15 LYS 40 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 2g5mB15 LYS 40 HE3 0.01 -0.03 -0.26 -0.04 2.99 2.67 2g5mB15 THR 41 H 0.02 0.34 0.29 -0.55 8.28 8.38 2g5mB15 THR 41 HA 0.02 0.19 0.51 -0.75 4.39 4.36 2g5mB15 THR 41 HB 0.02 0.10 -0.33 -0.04 4.32 4.07 2g5mB15 THR 41 HG23 0.03 -0.05 -0.35 -0.04 1.22 0.81 2g5mB15 VAL 42 H 0.06 0.29 -0.04 -0.55 8.24 8.00 2g5mB15 VAL 42 HA 0.05 0.04 0.97 -0.75 4.13 4.44 2g5mB15 VAL 42 HB -0.01 0.04 0.09 -0.04 2.12 2.20 2g5mB15 VAL 42 HG13 0.02 0.04 -0.24 -0.04 0.97 0.76 2g5mB15 VAL 42 HG23 -0.02 0.02 -0.45 -0.04 0.95 0.46 2g5mB15 THR 43 H 0.06 0.09 -0.00 -0.55 8.28 7.88 2g5mB15 THR 43 HA 0.05 0.10 0.49 -0.75 4.39 4.28 2g5mB15 THR 43 HB 0.04 -0.21 0.20 -0.04 4.32 4.30 2g5mB15 THR 43 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 2g5mB15 GLU 44 H -0.05 0.18 0.24 -0.55 8.60 8.42 2g5mB15 GLU 44 HA -0.67 0.14 0.33 -0.75 4.29 3.33 2g5mB15 GLU 44 HB2 -0.34 0.08 0.05 -0.04 2.09 1.84 2g5mB15 GLU 44 HB3 -0.41 0.06 0.14 -0.04 1.99 1.74 2g5mB15 GLU 44 HG2 -0.08 -0.09 0.14 -0.04 2.34 2.26 2g5mB15 GLU 44 HG3 -0.10 0.02 -0.08 -0.04 2.34 2.15 2g5mB15 GLY 45 H -0.05 -0.00 -0.20 -0.55 8.43 7.64 2g5mB15 GLY 45 HA2 -0.03 0.14 0.44 -0.51 4.01 4.05 2g5mB15 GLY 45 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 2g5mB15 GLY 46 H 0.01 0.17 -0.48 -0.55 8.43 7.59 2g5mB15 GLY 46 HA2 0.02 0.23 0.39 -0.51 4.01 4.15 2g5mB15 GLY 46 HA3 0.04 -0.13 0.01 -0.51 4.01 3.42 2g5mB15 ALA 47 H 0.04 0.31 0.22 -0.55 8.40 8.42 2g5mB15 ALA 47 HA 0.04 0.14 0.33 -0.75 4.34 4.11 2g5mB15 ALA 47 HB3 0.05 0.01 0.25 -0.04 1.41 1.68 2g5mB15 ALA 48 H 0.07 -0.05 -0.20 -0.55 8.40 7.67 2g5mB15 ALA 48 HA 0.08 0.05 0.33 -0.75 4.34 4.04 2g5mB15 ALA 48 HB3 0.06 -0.00 0.05 -0.04 1.41 1.47 2g5mB15 HIS 49 H 0.15 0.26 -0.31 -0.55 8.41 7.96 2g5mB15 HIS 49 HA 0.02 0.10 0.40 -0.75 4.63 4.40 2g5mB15 HIS 49 HB2 0.02 -0.02 -0.28 -0.04 3.26 2.94 2g5mB15 HIS 49 HB3 0.02 0.18 0.02 -0.04 3.20 3.37 2g5mB15 HIS 49 HD2 0.01 0.07 -0.17 -0.04 6.97 6.83 2g5mB15 HIS 49 HE1 0.01 -0.04 0.03 -0.04 7.75 7.70 2g5mB15 ARG 50 H 0.13 0.19 -0.15 -0.55 8.46 8.08 2g5mB15 ARG 50 HA 0.11 0.08 0.32 -0.75 4.34 4.09 2g5mB15 ARG 50 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 2g5mB15 ARG 50 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 2g5mB15 ARG 50 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2g5mB15 ARG 50 HG3 0.05 0.12 -0.02 -0.04 1.67 1.78 2g5mB15 ARG 50 HD2 -0.00 0.10 -0.12 -0.04 3.22 3.16 2g5mB15 ARG 50 HD3 0.02 -0.13 -0.19 -0.04 3.22 2.88 2g5mB15 ASP 51 H 0.06 0.66 0.04 -0.55 8.40 8.61 2g5mB15 ASP 51 HA 0.04 0.07 0.56 -0.75 4.63 4.53 2g5mB15 ASP 51 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 2g5mB15 ASP 51 HB3 0.06 -0.15 0.19 -0.04 2.70 2.76 2g5mB15 GLY 52 H 0.05 0.29 -0.05 -0.55 8.43 8.18 2g5mB15 GLY 52 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 2g5mB15 GLY 52 HA3 0.01 0.18 0.58 -0.51 4.01 4.27 2g5mB15 ARG 53 H 0.05 -0.01 -0.05 -0.55 8.46 7.89 2g5mB15 ARG 53 HA 0.05 0.21 0.85 -0.75 4.34 4.69 2g5mB15 ARG 53 HB2 0.10 -0.02 0.13 -0.04 1.90 2.07 2g5mB15 ARG 53 HB3 0.11 -0.11 0.02 -0.04 1.80 1.78 2g5mB15 ARG 53 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 2g5mB15 ARG 53 HG3 0.05 0.11 0.13 -0.04 1.67 1.92 2g5mB15 ARG 53 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2g5mB15 ARG 53 HD3 0.05 -0.04 0.08 -0.04 3.22 3.27 2g5mB15 ILE 54 H 0.08 0.01 0.05 -0.55 8.25 7.85 2g5mB15 ILE 54 HA 0.08 0.09 0.65 -0.75 4.18 4.25 2g5mB15 ILE 54 HB 0.04 -0.08 0.05 -0.04 1.89 1.85 2g5mB15 ILE 54 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 2g5mB15 ILE 54 HG13 0.18 -0.02 -0.08 -0.04 1.21 1.25 2g5mB15 ILE 54 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.76 2g5mB15 ILE 54 HD13 -0.28 -0.01 -0.08 -0.04 0.88 0.48 2g5mB15 GLN 55 H 0.04 0.04 0.13 -0.55 8.47 8.14 2g5mB15 GLN 55 HA -0.02 0.31 0.77 -0.75 4.36 4.67 2g5mB15 GLN 55 HB2 0.05 -0.18 0.07 -0.04 2.15 2.06 2g5mB15 GLN 55 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 2g5mB15 GLN 55 HG2 0.06 0.09 -0.11 -0.04 2.40 2.40 2g5mB15 GLN 55 HG3 0.04 0.01 -0.02 -0.04 2.39 2.38 2g5mB15 GLN 55 HE21 0.03 0.08 -0.12 -0.04 6.97 6.92 2g5mB15 GLN 55 HE22 -0.00 0.25 -0.05 -0.04 7.69 7.85 2g5mB15 VAL 56 H -0.01 0.24 0.07 -0.55 8.24 7.99 2g5mB15 VAL 56 HA 0.01 0.12 0.45 -0.75 4.13 3.95 2g5mB15 VAL 56 HB -0.01 -0.04 -0.02 -0.04 2.12 2.00 2g5mB15 VAL 56 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 2g5mB15 VAL 56 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 2g5mB15 ASN 57 H 0.04 -0.11 -0.33 -0.55 8.53 7.58 2g5mB15 ASN 57 HA 0.03 0.36 1.01 -0.75 4.76 5.40 2g5mB15 ASN 57 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 2g5mB15 ASN 57 HB3 0.01 -0.02 -0.12 -0.04 2.79 2.63 2g5mB15 ASN 57 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 2g5mB15 ASN 57 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 2g5mB15 ASP 58 H 0.07 -0.09 -0.10 -0.55 8.40 7.74 2g5mB15 ASP 58 HA 0.14 0.21 0.35 -0.75 4.63 4.57 2g5mB15 ASP 58 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 2g5mB15 ASP 58 HB3 0.14 0.04 0.06 -0.04 2.70 2.90 2g5mB15 LEU 59 H -0.05 0.18 0.12 -0.55 8.37 8.07 2g5mB15 LEU 59 HA -0.18 0.15 0.94 -0.75 4.35 4.51 2g5mB15 LEU 59 HB2 -0.57 0.07 -0.10 -0.04 1.64 1.00 2g5mB15 LEU 59 HB3 -0.17 0.14 0.16 -0.04 1.64 1.73 2g5mB15 LEU 59 HG -0.30 -0.07 -0.48 -0.04 1.64 0.76 2g5mB15 LEU 59 HD13 -0.85 0.06 -0.29 -0.04 0.93 -0.20 2g5mB15 LEU 59 HD23 -0.37 0.05 -0.01 -0.04 0.89 0.51 2g5mB15 LEU 60 H -0.17 0.41 0.13 -0.55 8.37 8.19 2g5mB15 LEU 60 HA -0.13 0.09 0.58 -0.75 4.35 4.14 2g5mB15 LEU 60 HB2 -0.13 0.06 0.18 -0.04 1.64 1.71 2g5mB15 LEU 60 HB3 -0.15 -0.01 -0.02 -0.04 1.64 1.42 2g5mB15 LEU 60 HG -0.17 0.01 -0.07 -0.04 1.64 1.37 2g5mB15 LEU 60 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 2g5mB15 LEU 60 HD23 -0.45 -0.01 -0.14 -0.04 0.89 0.25 2g5mB15 VAL 61 H -0.11 0.50 0.52 -0.55 8.24 8.60 2g5mB15 VAL 61 HA -0.11 0.08 0.66 -0.75 4.13 4.01 2g5mB15 VAL 61 HB -0.09 0.27 0.13 -0.04 2.12 2.38 2g5mB15 VAL 61 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 2g5mB15 VAL 61 HG23 -0.13 -0.02 0.03 -0.04 0.95 0.79 2g5mB15 GLU 62 H -0.01 0.40 0.27 -0.55 8.60 8.71 2g5mB15 GLU 62 HA 0.02 0.07 0.25 -0.75 4.29 3.88 2g5mB15 GLU 62 HB2 0.03 0.23 0.22 -0.04 2.09 2.52 2g5mB15 GLU 62 HB3 0.00 -0.12 0.40 -0.04 1.99 2.23 2g5mB15 GLU 62 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.11 2g5mB15 GLU 62 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 2g5mB15 VAL 63 H 0.08 0.67 0.24 -0.55 8.24 8.69 2g5mB15 VAL 63 HA 0.36 0.13 0.80 -0.75 4.13 4.67 2g5mB15 VAL 63 HB 0.15 0.01 -0.05 -0.04 2.12 2.19 2g5mB15 VAL 63 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 2g5mB15 VAL 63 HG23 0.31 -0.02 -0.09 -0.04 0.95 1.11 2g5mB15 ASP 64 H 0.04 0.07 0.01 -0.55 8.40 7.98 2g5mB15 ASP 64 HA -0.02 0.27 0.37 -0.75 4.63 4.49 2g5mB15 ASP 64 HB2 -0.09 -0.16 0.21 -0.04 2.71 2.62 2g5mB15 ASP 64 HB3 -0.03 -0.08 0.16 -0.04 2.70 2.71 2g5mB15 GLY 65 H 0.03 0.04 -0.12 -0.55 8.43 7.84 2g5mB15 GLY 65 HA2 0.01 0.26 0.80 -0.51 4.01 4.57 2g5mB15 GLY 65 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 2g5mB15 THR 66 H 0.05 0.27 -0.55 -0.55 8.28 7.49 2g5mB15 THR 66 HA 0.05 0.12 0.56 -0.75 4.39 4.37 2g5mB15 THR 66 HB 0.09 -0.12 -0.04 -0.04 4.32 4.21 2g5mB15 THR 66 HG23 0.18 0.02 -0.12 -0.04 1.22 1.26 2g5mB15 SER 67 H 0.04 0.17 0.07 -0.55 8.46 8.19 2g5mB15 SER 67 HA 0.02 0.12 0.85 -0.75 4.49 4.73 2g5mB15 SER 67 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2g5mB15 SER 67 HB3 -0.00 0.07 0.01 -0.04 3.93 3.97 2g5mB15 LEU 68 H -0.01 0.48 0.33 -0.55 8.37 8.63 2g5mB15 LEU 68 HA -0.06 0.04 0.92 -0.75 4.35 4.50 2g5mB15 LEU 68 HB2 -0.05 0.56 0.27 -0.04 1.64 2.38 2g5mB15 LEU 68 HB3 -0.07 -0.16 0.07 -0.04 1.64 1.44 2g5mB15 LEU 68 HG 0.02 -0.04 -0.20 -0.04 1.64 1.39 2g5mB15 LEU 68 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 2g5mB15 LEU 68 HD23 0.08 -0.01 -0.29 -0.04 0.89 0.63 2g5mB15 VAL 69 H -0.08 0.19 0.02 -0.55 8.24 7.82 2g5mB15 VAL 69 HA -0.05 0.14 0.70 -0.75 4.13 4.17 2g5mB15 VAL 69 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 2g5mB15 VAL 69 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.80 2g5mB15 VAL 69 HG23 -0.04 0.05 0.06 -0.04 0.95 0.98 2g5mB15 GLY 70 H -0.12 -0.11 -0.23 -0.55 8.43 7.42 2g5mB15 GLY 70 HA2 -0.10 0.08 0.44 -0.51 4.01 3.92 2g5mB15 GLY 70 HA3 -0.08 0.56 0.69 -0.51 4.01 4.67 2g5mB15 VAL 71 H -0.13 0.17 0.11 -0.55 8.24 7.83 2g5mB15 VAL 71 HA -0.28 0.20 0.79 -0.75 4.13 4.08 2g5mB15 VAL 71 HB -0.69 -0.15 0.16 -0.04 2.12 1.40 2g5mB15 VAL 71 HG13 -0.67 -0.01 -0.04 -0.04 0.97 0.22 2g5mB15 VAL 71 HG23 0.00 0.07 -0.11 -0.04 0.95 0.88 2g5mB15 THR 72 H -0.08 0.10 0.14 -0.55 8.28 7.90 2g5mB15 THR 72 HA -0.00 0.25 0.61 -0.75 4.39 4.49 2g5mB15 THR 72 HB 0.04 -0.07 0.16 -0.04 4.32 4.42 2g5mB15 THR 72 HG23 0.01 0.06 0.03 -0.04 1.22 1.27 2g5mB15 GLN 73 H 0.03 0.22 0.14 -0.55 8.47 8.31 2g5mB15 GLN 73 HA 0.02 0.16 0.30 -0.75 4.36 4.09 2g5mB15 GLN 73 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 2g5mB15 GLN 73 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 2g5mB15 GLN 73 HG2 0.02 0.02 -0.21 -0.04 2.40 2.19 2g5mB15 GLN 73 HG3 0.02 -0.00 -0.29 -0.04 2.39 2.08 2g5mB15 GLN 73 HE21 0.02 -0.01 0.04 -0.04 6.97 6.97 2g5mB15 GLN 73 HE22 0.02 0.00 0.09 -0.04 7.69 7.76 2g5mB15 SER 74 H 0.05 0.06 -0.13 -0.55 8.46 7.90 2g5mB15 SER 74 HA 0.03 0.15 0.33 -0.75 4.49 4.24 2g5mB15 SER 74 HB2 0.03 0.03 0.07 -0.04 3.95 4.05 2g5mB15 SER 74 HB3 0.06 -0.03 0.04 -0.04 3.93 3.95 2g5mB15 PHE 75 H 0.18 -0.03 -0.37 -0.55 8.34 7.56 2g5mB15 PHE 75 HA -0.01 0.12 0.30 -0.75 4.62 4.28 2g5mB15 PHE 75 HB2 -0.01 -0.08 0.12 -0.04 3.15 3.14 2g5mB15 PHE 75 HB3 -0.01 0.11 0.11 -0.04 3.06 3.23 2g5mB15 PHE 75 HD2 -0.01 0.00 -0.18 -0.04 7.28 7.05 2g5mB15 PHE 75 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.32 2g5mB15 PHE 75 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 2g5mB15 ALA 76 H 0.19 0.51 -0.20 -0.55 8.40 8.35 2g5mB15 ALA 76 HA 0.15 0.04 0.32 -0.75 4.34 4.09 2g5mB15 ALA 76 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 2g5mB15 ALA 77 H 0.04 0.40 -0.37 -0.55 8.40 7.93 2g5mB15 ALA 77 HA -0.01 0.02 0.42 -0.75 4.34 4.01 2g5mB15 ALA 77 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2g5mB15 SER 78 H -0.03 0.50 -0.25 -0.55 8.46 8.14 2g5mB15 SER 78 HA -0.04 0.09 0.51 -0.75 4.49 4.30 2g5mB15 SER 78 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.82 2g5mB15 SER 78 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 2g5mB15 VAL 79 H -0.02 0.31 -0.38 -0.55 8.24 7.60 2g5mB15 VAL 79 HA -0.05 0.11 0.40 -0.75 4.13 3.83 2g5mB15 VAL 79 HB 0.06 -0.06 -0.01 -0.04 2.12 2.07 2g5mB15 VAL 79 HG13 0.07 0.08 -0.11 -0.04 0.97 0.97 2g5mB15 VAL 79 HG23 0.07 0.09 0.01 -0.04 0.95 1.07 2g5mB15 LEU 80 H 0.01 0.41 -0.18 -0.55 8.37 8.07 2g5mB15 LEU 80 HA 0.13 -0.01 0.34 -0.75 4.35 4.05 2g5mB15 LEU 80 HB2 0.01 0.21 0.04 -0.04 1.64 1.86 2g5mB15 LEU 80 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2g5mB15 LEU 80 HG -0.02 0.26 0.10 -0.04 1.64 1.94 2g5mB15 LEU 80 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.72 2g5mB15 LEU 80 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 2g5mB15 ARG 81 H 0.00 0.17 -0.66 -0.55 8.46 7.42 2g5mB15 ARG 81 HA 0.02 0.16 0.64 -0.75 4.34 4.40 2g5mB15 ARG 81 HB2 -0.02 0.04 0.07 -0.04 1.90 1.96 2g5mB15 ARG 81 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 2g5mB15 ARG 81 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 2g5mB15 ARG 81 HG3 0.00 0.08 -0.05 -0.04 1.67 1.66 2g5mB15 ARG 81 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2g5mB15 ARG 81 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2g5mB15 ASN 82 H -0.00 0.17 -0.34 -0.55 8.53 7.81 2g5mB15 ASN 82 HA -0.01 0.18 0.91 -0.75 4.76 5.08 2g5mB15 ASN 82 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 2g5mB15 ASN 82 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.70 2g5mB15 ASN 82 HD21 -0.07 0.56 0.04 -0.04 7.03 7.52 2g5mB15 ASN 82 HD22 -0.07 -0.11 -0.04 -0.04 7.74 7.48 2g5mB15 THR 83 H 0.02 0.12 -0.22 -0.55 8.28 7.65 2g5mB15 THR 83 HA 0.01 0.06 0.55 -0.75 4.39 4.25 2g5mB15 THR 83 HB 0.02 -0.11 0.06 -0.04 4.32 4.25 2g5mB15 THR 83 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 2g5mB15 LYS 84 H -0.00 -0.02 0.04 -0.55 8.42 7.89 2g5mB15 LYS 84 HA -0.00 0.12 0.28 -0.75 4.32 3.97 2g5mB15 LYS 84 HB2 -0.02 0.07 -0.04 -0.04 1.87 1.83 2g5mB15 LYS 84 HB3 -0.01 -0.13 0.18 -0.04 1.79 1.79 2g5mB15 LYS 84 HG2 -0.01 -0.06 0.10 -0.04 1.46 1.44 2g5mB15 LYS 84 HG3 -0.01 0.03 0.06 -0.04 1.46 1.49 2g5mB15 LYS 84 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2g5mB15 LYS 84 HD3 -0.00 0.06 0.00 -0.04 1.68 1.69 2g5mB15 LYS 84 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2g5mB15 LYS 84 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2g5mB15 GLY 85 H -0.01 0.10 0.12 -0.55 8.43 8.10 2g5mB15 GLY 85 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 2g5mB15 GLY 85 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2g5mB15 ARG 86 H -0.02 0.09 -0.02 -0.55 8.46 7.95 2g5mB15 ARG 86 HA -0.04 0.37 1.15 -0.75 4.34 5.07 2g5mB15 ARG 86 HB2 -0.02 -0.05 -0.03 -0.04 1.90 1.76 2g5mB15 ARG 86 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.79 2g5mB15 ARG 86 HG2 -0.06 -0.06 -0.28 -0.04 1.67 1.24 2g5mB15 ARG 86 HG3 -0.05 0.21 -0.15 -0.04 1.67 1.64 2g5mB15 ARG 86 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 2g5mB15 ARG 86 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2g5mB15 VAL 87 H -0.16 0.57 0.30 -0.55 8.24 8.40 2g5mB15 VAL 87 HA -0.14 0.17 0.90 -0.75 4.13 4.30 2g5mB15 VAL 87 HB -0.19 -0.10 0.05 -0.04 2.12 1.84 2g5mB15 VAL 87 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.67 2g5mB15 VAL 87 HG23 -0.17 0.03 -0.13 -0.04 0.95 0.65 2g5mB15 ARG 88 H -0.20 0.17 0.17 -0.55 8.46 8.05 2g5mB15 ARG 88 HA -0.42 0.34 1.16 -0.75 4.34 4.67 2g5mB15 ARG 88 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.83 2g5mB15 ARG 88 HB3 -0.08 0.08 -0.11 -0.04 1.80 1.64 2g5mB15 ARG 88 HG2 -0.11 -0.00 -0.17 -0.04 1.67 1.35 2g5mB15 ARG 88 HG3 -0.11 -0.07 -0.20 -0.04 1.67 1.25 2g5mB15 ARG 88 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.07 2g5mB15 ARG 88 HD3 -0.03 0.04 -0.12 -0.04 3.22 3.07 2g5mB15 PHE 89 H -0.38 0.80 0.37 -0.55 8.34 8.57 2g5mB15 PHE 89 HA -0.01 0.13 0.76 -0.75 4.62 4.75 2g5mB15 PHE 89 HB2 -0.02 -0.07 -0.03 -0.04 3.15 2.99 2g5mB15 PHE 89 HB3 -0.02 0.12 0.13 -0.04 3.06 3.24 2g5mB15 PHE 89 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.16 2g5mB15 PHE 89 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.19 2g5mB15 PHE 89 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2g5mB15 MET 90 H 0.10 0.68 0.27 -0.55 8.47 8.98 2g5mB15 MET 90 HA -0.00 0.25 0.94 -0.75 4.52 4.95 2g5mB15 MET 90 HB2 -0.01 -0.08 0.08 -0.04 2.15 2.09 2g5mB15 MET 90 HB3 -0.04 0.04 -0.13 -0.04 2.03 1.86 2g5mB15 MET 90 HG2 0.01 0.05 -0.22 -0.04 2.63 2.42 2g5mB15 MET 90 HG3 0.01 0.01 -0.27 -0.04 2.56 2.27 2g5mB15 MET 90 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 2g5mB15 ILE 91 H -0.21 0.89 0.28 -0.55 8.25 8.66 2g5mB15 ILE 91 HA -0.20 0.30 1.18 -0.75 4.18 4.70 2g5mB15 ILE 91 HB -0.63 0.14 0.15 -0.04 1.89 1.51 2g5mB15 ILE 91 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.35 2g5mB15 ILE 91 HG13 -0.11 -0.04 -0.21 -0.04 1.21 0.82 2g5mB15 ILE 91 HG23 -0.44 -0.06 -0.12 -0.04 0.93 0.28 2g5mB15 ILE 91 HD13 0.04 0.01 -0.32 -0.04 0.88 0.57 2g5mB15 GLY 92 H -0.21 0.31 0.25 -0.55 8.43 8.24 2g5mB15 GLY 92 HA2 -0.19 0.40 0.90 -0.51 4.01 4.61 2g5mB15 GLY 92 HA3 -0.12 -0.00 0.22 -0.51 4.01 3.60 2g5mB15 ARG 93 H -0.06 0.66 0.12 -0.55 8.46 8.63 2g5mB15 ARG 93 HA 0.07 0.19 0.97 -0.75 4.34 4.81 2g5mB15 ARG 93 HB2 0.18 -0.02 -0.01 -0.04 1.90 2.00 2g5mB15 ARG 93 HB3 0.24 0.03 0.18 -0.04 1.80 2.21 2g5mB15 ARG 93 HG2 0.15 -0.01 -0.06 -0.04 1.67 1.71 2g5mB15 ARG 93 HG3 0.10 -0.07 -0.38 -0.04 1.67 1.28 2g5mB15 ARG 93 HD2 0.08 0.07 -0.18 -0.04 3.22 3.15 2g5mB15 ARG 93 HD3 0.11 0.01 -0.13 -0.04 3.22 3.17 2g5mB15 GLU 94 H 0.08 0.22 -0.01 -0.55 8.60 8.35 2g5mB15 GLU 94 HA 0.06 0.25 1.00 -0.75 4.29 4.85 2g5mB15 GLU 94 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 2g5mB15 GLU 94 HB3 0.08 -0.02 0.20 -0.04 1.99 2.21 2g5mB15 GLU 94 HG2 0.05 0.29 -0.07 -0.04 2.34 2.57 2g5mB15 GLU 94 HG3 0.06 -0.05 -0.05 -0.04 2.34 2.25 2g5mB15 ARG 95 H 0.06 0.53 0.01 -0.55 8.46 8.51 2g5mB15 ARG 95 HA 0.05 0.05 0.62 -0.75 4.34 4.30 2g5mB15 ARG 95 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 2g5mB15 ARG 95 HB3 0.03 0.07 0.19 -0.04 1.80 2.04 2g5mB15 ARG 95 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.45 2g5mB15 ARG 95 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 2g5mB15 ARG 95 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2g5mB15 ARG 95 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 2g5mB15 PRO 96 HA 0.01 0.03 0.61 -0.51 4.44 4.57 2g5mB15 PRO 96 HB2 0.04 0.42 0.25 -0.04 2.28 2.94 2g5mB15 PRO 96 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2g5mB15 PRO 96 HG2 0.09 0.03 -0.02 -0.04 2.03 2.08 2g5mB15 PRO 96 HG3 -0.09 -0.04 0.10 -0.04 2.03 1.96 2g5mB15 PRO 96 HD2 0.04 0.30 0.28 -0.04 3.68 4.27 2g5mB15 PRO 96 HD3 -0.02 0.04 0.21 -0.04 3.65 3.85 2g5mB15 GLY 97 H 0.03 0.32 0.09 -0.55 8.43 8.33 2g5mB15 GLY 97 HA2 0.04 0.03 0.30 -0.51 4.01 3.86 2g5mB15 GLY 97 HA3 0.03 0.17 0.50 -0.51 4.01 4.20 2g5mB15 GLU 98 H 0.02 0.23 0.01 -0.55 8.60 8.31 2g5mB15 GLU 98 HA 0.01 0.16 0.66 -0.75 4.29 4.37 2g5mB15 GLU 98 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 2g5mB15 GLU 98 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2g5mB15 GLU 98 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 2g5mB15 GLU 98 HG3 0.01 0.02 -0.12 -0.04 2.34 2.20 2g5mB15 GLN 99 H 0.02 -0.04 -0.04 -0.55 8.47 7.86 2g5mB15 GLN 99 HA 0.02 0.17 0.88 -0.75 4.36 4.68 2g5mB15 GLN 99 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2g5mB15 GLN 99 HB3 0.00 -0.12 0.21 -0.04 2.02 2.08 2g5mB15 GLN 99 HG2 0.00 0.14 -0.11 -0.04 2.40 2.39 2g5mB15 GLN 99 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 2g5mB15 GLN 99 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2g5mB15 GLN 99 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.63 2g5mB15 SER 100 H 0.03 0.16 0.02 -0.55 8.46 8.12 2g5mB15 SER 100 HA 0.07 0.21 0.61 -0.75 4.49 4.63 2g5mB15 SER 100 HB2 0.03 -0.19 0.19 -0.04 3.95 3.94 2g5mB15 SER 100 HB3 0.03 0.17 0.01 -0.04 3.93 4.10 2g5mB15 GLU 101 H 0.05 0.16 0.10 -0.55 8.60 8.37 2g5mB15 GLU 101 HA 0.22 0.23 0.52 -0.75 4.29 4.50 2g5mB15 GLU 101 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 2g5mB15 GLU 101 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2g5mB15 GLU 101 HG2 -0.17 0.02 0.01 -0.04 2.34 2.15 2g5mB15 GLU 101 HG3 -0.24 0.06 -0.05 -0.04 2.34 2.08 2g5mB15 VAL 102 H 0.04 0.01 -0.55 -0.55 8.24 7.19 2g5mB15 VAL 102 HA 0.03 0.03 0.66 -0.75 4.13 4.09 2g5mB15 VAL 102 HB 0.02 -0.01 0.04 -0.04 2.12 2.12 2g5mB15 VAL 102 HG13 0.02 0.00 0.06 -0.04 0.97 1.01 2g5mB15 VAL 102 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 2g5mB15 ALA 103 H 0.03 0.15 0.12 -0.55 8.40 8.14 2g5mB15 ALA 103 HA 0.02 0.11 0.45 -0.75 4.34 4.17 2g5mB15 ALA 103 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2g5mB15 GLN 104 H 0.01 0.03 -0.00 -0.55 8.47 7.97 2g5mB15 GLN 104 HA 0.01 -0.04 0.41 -0.75 4.36 3.98 2g5mB15 GLN 104 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2g5mB15 GLN 104 HB3 0.01 0.23 0.42 -0.04 2.02 2.64 2g5mB15 GLN 104 HG2 0.01 0.03 -0.18 -0.04 2.40 2.22 2g5mB15 GLN 104 HG3 0.01 0.00 0.00 -0.04 2.39 2.36 2g5mB15 GLN 104 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2g5mB15 GLN 104 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2g5mB15 LEU 105 H 0.01 0.05 0.10 -0.55 8.37 7.99 2g5mB15 LEU 105 HA 0.01 0.12 0.57 -0.75 4.35 4.31 2g5mB15 LEU 105 HB2 0.01 0.03 0.02 -0.04 1.64 1.65 2g5mB15 LEU 105 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 2g5mB15 LEU 105 HG 0.01 0.12 -0.01 -0.04 1.64 1.72 2g5mB15 LEU 105 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.84 2g5mB15 LEU 105 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2g5mB15 ILE 106 H 0.01 0.06 0.15 -0.55 8.25 7.92 2g5mB15 ILE 106 HA 0.00 0.24 0.71 -0.75 4.18 4.38 2g5mB15 ILE 106 HB 0.00 -0.16 0.20 -0.04 1.89 1.89 2g5mB15 ILE 106 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 2g5mB15 ILE 106 HG13 0.01 0.01 0.03 -0.04 1.21 1.21 2g5mB15 ILE 106 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2g5mB15 ILE 106 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 2g5mB15 GLN 107 H 0.00 0.04 0.10 -0.55 8.47 8.07 2g5mB15 GLN 107 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 2g5mB15 GLN 107 HB2 -0.00 -0.00 -0.14 -0.04 2.15 1.97 2g5mB15 GLN 107 HB3 0.00 0.16 0.10 -0.04 2.02 2.23 2g5mB15 GLN 107 HG2 -0.00 -0.18 -0.07 -0.04 2.40 2.11 2g5mB15 GLN 107 HG3 -0.00 0.08 0.02 -0.04 2.39 2.44 2g5mB15 GLN 107 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.94 2g5mB15 GLN 107 HE22 -0.00 0.07 -0.10 -0.04 7.69 7.61 2g5mB15 GLN 108 H -0.00 0.14 0.10 -0.55 8.47 8.16 2g5mB15 GLN 108 HA 0.00 0.20 0.18 -0.75 4.36 3.99 2g5mB15 GLN 108 HB2 0.00 0.08 0.11 -0.04 2.15 2.29 2g5mB15 GLN 108 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2g5mB15 GLN 108 HG2 -0.00 -0.09 0.08 -0.04 2.40 2.35 2g5mB15 GLN 108 HG3 -0.00 0.05 -0.16 -0.04 2.39 2.24 2g5mB15 GLN 108 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 2g5mB15 GLN 108 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 2g5mB15 THR 109 H -0.00 -0.06 -0.48 -0.55 8.28 7.19 2g5mB15 THR 109 HA -0.00 0.22 0.64 -0.75 4.39 4.49 2g5mB15 THR 109 HB -0.00 -0.02 0.04 -0.04 4.32 4.29 2g5mB15 THR 109 HG23 -0.00 -0.06 -0.11 -0.04 1.22 1.01 2g5mB15 LEU 110 H -0.00 0.39 -0.19 -0.55 8.37 8.03 2g5mB15 LEU 110 HA 0.00 0.13 0.32 -0.75 4.35 4.05 2g5mB15 LEU 110 HB2 0.00 0.16 -0.10 -0.04 1.64 1.66 2g5mB15 LEU 110 HB3 0.00 -0.01 0.16 -0.04 1.64 1.75 2g5mB15 LEU 110 HG 0.00 0.08 -0.43 -0.04 1.64 1.24 2g5mB15 LEU 110 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 2g5mB15 LEU 110 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2g5mB15 GLU 111 H -0.00 -0.05 -0.25 -0.55 8.60 7.75 2g5mB15 GLU 111 HA -0.00 0.23 0.47 -0.75 4.29 4.23 2g5mB15 GLU 111 HB2 -0.00 -0.10 -0.04 -0.04 2.09 1.91 2g5mB15 GLU 111 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2g5mB15 GLU 111 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 2g5mB15 GLU 111 HG3 -0.00 0.11 -0.22 -0.04 2.34 2.19 2g5mB15 GLN 112 H 0.00 -0.03 -0.23 -0.55 8.47 7.66 2g5mB15 GLN 112 HA 0.00 0.02 0.53 -0.75 4.36 4.16 2g5mB15 GLN 112 HB2 0.00 0.01 -0.02 -0.04 2.15 2.11 2g5mB15 GLN 112 HB3 0.00 -0.08 0.02 -0.04 2.02 1.91 2g5mB15 GLN 112 HG2 0.00 -0.08 -0.02 -0.04 2.40 2.25 2g5mB15 GLN 112 HG3 0.00 0.10 -0.14 -0.04 2.39 2.31 2g5mB15 GLN 112 HE21 0.00 0.15 -0.09 -0.04 6.97 6.99 2g5mB15 GLN 112 HE22 0.00 0.50 -0.30 -0.04 7.69 7.85 2g5mB15 GLU 113 H 0.00 0.04 0.07 -0.55 8.60 8.17 2g5mB15 GLU 113 HA 0.00 0.26 0.55 -0.75 4.29 4.34 2g5mB15 GLU 113 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2g5mB15 GLU 113 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2g5mB15 GLU 113 HG2 0.00 0.11 -0.43 -0.04 2.34 1.99 2g5mB15 GLU 113 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.21