============================================================================= 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 -10.202 -5.879 9.719 -99.200 -91.000 PHE 6 1.000 -0.271 -3.896 7.978 -99.200 -91.000 PHE 38 1.000 -2.616 -4.143 -4.704 -99.200 -91.000 HIS 49 0.900 13.518 -10.472 0.839 -99.200 -91.000 PHE 75 1.000 0.820 10.788 -7.949 -99.200 -91.000 PHE 89 1.000 6.491 3.531 3.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g5mB14 GLY 1 HA2 0.03 -0.06 0.21 -0.51 4.01 3.68 2g5mB14 GLY 1 HA3 -0.02 -0.05 0.23 -0.51 4.01 3.65 2g5mB14 HIS 2 H -0.25 0.22 0.13 -0.55 8.41 7.96 2g5mB14 HIS 2 HA 0.01 0.21 0.89 -0.75 4.63 4.98 2g5mB14 HIS 2 HB2 0.01 -0.01 0.04 -0.04 3.26 3.27 2g5mB14 HIS 2 HB3 0.01 0.03 -0.20 -0.04 3.20 3.00 2g5mB14 HIS 2 HD2 0.03 0.13 -0.75 -0.04 6.97 6.33 2g5mB14 HIS 2 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2g5mB14 MET 3 H 0.13 0.18 0.09 -0.55 8.47 8.33 2g5mB14 MET 3 HA 0.01 0.08 0.57 -0.75 4.52 4.42 2g5mB14 MET 3 HB2 0.03 -0.00 0.07 -0.04 2.15 2.20 2g5mB14 MET 3 HB3 -0.01 -0.06 -0.22 -0.04 2.03 1.71 2g5mB14 MET 3 HG2 0.01 0.00 -0.05 -0.04 2.63 2.54 2g5mB14 MET 3 HG3 0.02 0.03 -0.13 -0.04 2.56 2.45 2g5mB14 MET 3 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 2g5mB14 GLU 4 H 0.03 0.22 -0.20 -0.55 8.60 8.10 2g5mB14 GLU 4 HA 0.24 0.12 0.59 -0.75 4.29 4.50 2g5mB14 GLU 4 HB2 0.29 0.06 0.32 -0.04 2.09 2.71 2g5mB14 GLU 4 HB3 0.42 0.01 0.07 -0.04 1.99 2.46 2g5mB14 GLU 4 HG2 0.11 0.03 -0.03 -0.04 2.34 2.40 2g5mB14 GLU 4 HG3 0.05 0.04 0.14 -0.04 2.34 2.53 2g5mB14 LEU 5 H 0.05 0.32 0.11 -0.55 8.37 8.31 2g5mB14 LEU 5 HA -0.20 0.26 0.81 -0.75 4.35 4.46 2g5mB14 LEU 5 HB2 -0.00 -0.01 0.20 -0.04 1.64 1.79 2g5mB14 LEU 5 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2g5mB14 LEU 5 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 2g5mB14 LEU 5 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.59 2g5mB14 LEU 5 HD23 0.01 0.07 0.08 -0.04 0.89 1.01 2g5mB14 PHE 6 H -0.60 0.69 0.23 -0.55 8.34 8.10 2g5mB14 PHE 6 HA 0.03 0.26 1.01 -0.75 4.62 5.17 2g5mB14 PHE 6 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2g5mB14 PHE 6 HB3 0.04 -0.02 0.01 -0.04 3.06 3.04 2g5mB14 PHE 6 HD2 0.04 -0.03 -0.14 -0.04 7.28 7.12 2g5mB14 PHE 6 HE2 0.03 0.01 0.08 -0.04 7.38 7.46 2g5mB14 PHE 6 HZ 0.03 -0.06 0.03 -0.04 7.32 7.27 2g5mB14 PRO 7 HA 0.10 0.30 0.86 -0.51 4.44 5.19 2g5mB14 PRO 7 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 2g5mB14 PRO 7 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 2g5mB14 PRO 7 HG2 0.07 0.00 0.13 -0.04 2.03 2.18 2g5mB14 PRO 7 HG3 0.05 0.07 0.08 -0.04 2.03 2.18 2g5mB14 PRO 7 HD2 0.17 0.05 0.25 -0.04 3.68 4.10 2g5mB14 PRO 7 HD3 0.11 0.21 0.18 -0.04 3.65 4.11 2g5mB14 VAL 8 H 0.13 0.81 0.37 -0.55 8.24 9.00 2g5mB14 VAL 8 HA 0.15 0.20 0.96 -0.75 4.13 4.69 2g5mB14 VAL 8 HB 0.41 -0.08 0.01 -0.04 2.12 2.42 2g5mB14 VAL 8 HG13 0.27 -0.00 -0.28 -0.04 0.97 0.92 2g5mB14 VAL 8 HG23 0.36 0.04 -0.15 -0.04 0.95 1.16 2g5mB14 GLU 9 H 0.03 0.27 0.15 -0.55 8.60 8.50 2g5mB14 GLU 9 HA -0.28 0.21 1.09 -0.75 4.29 4.55 2g5mB14 GLU 9 HB2 -0.07 -0.01 -0.11 -0.04 2.09 1.86 2g5mB14 GLU 9 HB3 -0.03 0.01 0.10 -0.04 1.99 2.02 2g5mB14 GLU 9 HG2 -0.06 0.15 -0.14 -0.04 2.34 2.25 2g5mB14 GLU 9 HG3 -0.13 -0.03 -0.11 -0.04 2.34 2.03 2g5mB14 LEU 10 H -0.19 0.33 0.17 -0.55 8.37 8.13 2g5mB14 LEU 10 HA 0.06 0.18 0.88 -0.75 4.35 4.71 2g5mB14 LEU 10 HB2 0.31 0.01 0.01 -0.04 1.64 1.92 2g5mB14 LEU 10 HB3 0.14 0.08 0.13 -0.04 1.64 1.95 2g5mB14 LEU 10 HG 0.17 -0.03 -0.02 -0.04 1.64 1.71 2g5mB14 LEU 10 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.03 2g5mB14 LEU 10 HD23 0.07 0.09 0.04 -0.04 0.89 1.05 2g5mB14 GLU 11 H 0.06 0.29 0.25 -0.55 8.60 8.66 2g5mB14 GLU 11 HA 0.01 0.10 0.48 -0.75 4.29 4.12 2g5mB14 GLU 11 HB2 0.02 -0.03 -0.13 -0.04 2.09 1.90 2g5mB14 GLU 11 HB3 0.02 0.14 0.04 -0.04 1.99 2.15 2g5mB14 GLU 11 HG2 -0.00 0.16 0.08 -0.04 2.34 2.53 2g5mB14 GLU 11 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 2g5mB14 LYS 12 H 0.02 0.14 0.12 -0.55 8.42 8.15 2g5mB14 LYS 12 HA 0.04 0.04 0.89 -0.75 4.32 4.54 2g5mB14 LYS 12 HB2 0.02 -0.08 0.26 -0.04 1.87 2.03 2g5mB14 LYS 12 HB3 0.03 0.16 0.13 -0.04 1.79 2.07 2g5mB14 LYS 12 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2g5mB14 LYS 12 HG3 0.01 0.03 -0.25 -0.04 1.46 1.21 2g5mB14 LYS 12 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2g5mB14 LYS 12 HD3 0.01 0.13 0.00 -0.04 1.68 1.78 2g5mB14 LYS 12 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 2g5mB14 LYS 12 HE3 0.01 -0.09 0.01 -0.04 2.99 2.89 2g5mB14 ASP 13 H 0.02 0.17 0.28 -0.55 8.40 8.32 2g5mB14 ASP 13 HA 0.02 0.28 0.82 -0.75 4.63 4.99 2g5mB14 ASP 13 HB2 0.02 0.04 0.04 -0.04 2.71 2.78 2g5mB14 ASP 13 HB3 0.02 -0.23 0.10 -0.04 2.70 2.55 2g5mB14 SER 14 H 0.01 0.18 0.16 -0.55 8.46 8.26 2g5mB14 SER 14 HA 0.01 0.13 0.39 -0.75 4.49 4.27 2g5mB14 SER 14 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2g5mB14 SER 14 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2g5mB14 GLU 15 H 0.01 -0.09 -0.16 -0.55 8.60 7.82 2g5mB14 GLU 15 HA 0.01 0.20 0.82 -0.75 4.29 4.57 2g5mB14 GLU 15 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 2g5mB14 GLU 15 HB3 0.01 -0.07 0.12 -0.04 1.99 2.00 2g5mB14 GLU 15 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 2g5mB14 GLU 15 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2g5mB14 GLY 16 H 0.01 -0.11 -0.07 -0.55 8.43 7.71 2g5mB14 GLY 16 HA2 0.02 -0.24 0.47 -0.51 4.01 3.75 2g5mB14 GLY 16 HA3 0.02 0.33 0.92 -0.51 4.01 4.78 2g5mB14 LEU 17 H 0.03 0.05 0.24 -0.55 8.37 8.15 2g5mB14 LEU 17 HA 0.04 0.08 0.35 -0.75 4.35 4.07 2g5mB14 LEU 17 HB2 0.02 0.24 -0.20 -0.04 1.64 1.66 2g5mB14 LEU 17 HB3 0.02 -0.25 0.23 -0.04 1.64 1.60 2g5mB14 LEU 17 HG 0.02 0.06 -0.03 -0.04 1.64 1.64 2g5mB14 LEU 17 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 2g5mB14 LEU 17 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2g5mB14 GLY 18 H 0.03 0.19 0.15 -0.55 8.43 8.25 2g5mB14 GLY 18 HA2 0.03 0.15 0.29 -0.51 4.01 3.97 2g5mB14 GLY 18 HA3 0.05 -0.13 0.58 -0.51 4.01 4.00 2g5mB14 ILE 19 H 0.03 0.41 0.29 -0.55 8.25 8.42 2g5mB14 ILE 19 HA 0.03 0.13 0.65 -0.75 4.18 4.24 2g5mB14 ILE 19 HB 0.00 0.07 0.12 -0.04 1.89 2.04 2g5mB14 ILE 19 HG12 0.02 -0.37 -0.15 -0.04 1.49 0.95 2g5mB14 ILE 19 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.02 2g5mB14 ILE 19 HG23 0.02 0.06 -0.07 -0.04 0.93 0.89 2g5mB14 ILE 19 HD13 -0.04 0.03 -0.12 -0.04 0.88 0.71 2g5mB14 SER 20 H 0.02 0.69 0.36 -0.55 8.46 8.98 2g5mB14 SER 20 HA 0.01 0.12 0.55 -0.75 4.49 4.41 2g5mB14 SER 20 HB2 0.02 -0.09 -0.00 -0.04 3.95 3.84 2g5mB14 SER 20 HB3 0.01 0.10 0.09 -0.04 3.93 4.09 2g5mB14 ILE 21 H 0.01 0.18 0.17 -0.55 8.25 8.06 2g5mB14 ILE 21 HA 0.02 0.16 1.14 -0.75 4.18 4.75 2g5mB14 ILE 21 HB -0.00 0.09 -0.03 -0.04 1.89 1.91 2g5mB14 ILE 21 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 2g5mB14 ILE 21 HG13 0.01 -0.04 -0.12 -0.04 1.21 1.02 2g5mB14 ILE 21 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.60 2g5mB14 ILE 21 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 2g5mB14 ILE 22 H 0.06 0.88 0.24 -0.55 8.25 8.88 2g5mB14 ILE 22 HA 0.03 0.09 0.83 -0.75 4.18 4.38 2g5mB14 ILE 22 HB 0.03 0.00 -0.20 -0.04 1.89 1.68 2g5mB14 ILE 22 HG12 0.02 0.04 -0.09 -0.04 1.49 1.41 2g5mB14 ILE 22 HG13 0.04 0.04 -0.34 -0.04 1.21 0.91 2g5mB14 ILE 22 HG23 0.07 0.02 -0.24 -0.04 0.93 0.74 2g5mB14 ILE 22 HD13 0.02 -0.03 0.05 -0.04 0.88 0.88 2g5mB14 GLY 23 H 0.04 0.14 0.10 -0.55 8.43 8.16 2g5mB14 GLY 23 HA2 0.06 0.18 0.79 -0.51 4.01 4.52 2g5mB14 GLY 23 HA3 0.04 -0.10 0.39 -0.51 4.01 3.83 2g5mB14 MET 24 H 0.17 0.69 0.36 -0.55 8.47 9.14 2g5mB14 MET 24 HA 0.05 0.12 0.82 -0.75 4.52 4.76 2g5mB14 MET 24 HB2 0.31 0.04 0.12 -0.04 2.15 2.59 2g5mB14 MET 24 HB3 0.02 0.10 0.10 -0.04 2.03 2.21 2g5mB14 MET 24 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.52 2g5mB14 MET 24 HG3 0.13 -0.01 -0.08 -0.04 2.56 2.56 2g5mB14 MET 24 HE3 -0.22 0.02 0.02 -0.04 2.10 1.87 2g5mB14 GLY 25 H 0.03 0.23 0.19 -0.55 8.43 8.33 2g5mB14 GLY 25 HA2 0.04 0.13 0.88 -0.51 4.01 4.55 2g5mB14 GLY 25 HA3 0.02 0.04 0.26 -0.51 4.01 3.83 2g5mB14 ALA 26 H 0.02 0.09 0.01 -0.55 8.40 7.98 2g5mB14 ALA 26 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 2g5mB14 ALA 26 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 2g5mB14 GLY 27 H 0.04 0.12 -0.22 -0.55 8.43 7.81 2g5mB14 GLY 27 HA2 0.09 0.31 0.77 -0.51 4.01 4.66 2g5mB14 GLY 27 HA3 0.09 0.14 0.25 -0.51 4.01 3.98 2g5mB14 ALA 28 H 0.03 0.27 -0.30 -0.55 8.40 7.86 2g5mB14 ALA 28 HA 0.01 -0.02 0.73 -0.75 4.34 4.31 2g5mB14 ALA 28 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2g5mB14 ASP 29 H 0.02 0.33 0.08 -0.55 8.40 8.28 2g5mB14 ASP 29 HA 0.02 0.22 0.46 -0.75 4.63 4.58 2g5mB14 ASP 29 HB2 0.02 0.10 0.02 -0.04 2.71 2.80 2g5mB14 ASP 29 HB3 0.04 0.04 -0.06 -0.04 2.70 2.67 2g5mB14 MET 30 H 0.01 -0.09 -0.24 -0.55 8.47 7.60 2g5mB14 MET 30 HA 0.00 -0.02 0.30 -0.75 4.52 4.05 2g5mB14 MET 30 HB2 0.01 0.32 0.51 -0.04 2.15 2.95 2g5mB14 MET 30 HB3 0.00 0.00 0.14 -0.04 2.03 2.14 2g5mB14 MET 30 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.51 2g5mB14 MET 30 HG3 0.01 0.03 -0.39 -0.04 2.56 2.17 2g5mB14 MET 30 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2g5mB14 GLY 31 H -0.00 -0.01 -0.11 -0.55 8.43 7.75 2g5mB14 GLY 31 HA2 -0.01 0.09 0.24 -0.51 4.01 3.83 2g5mB14 GLY 31 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 2g5mB14 LEU 32 H -0.01 0.03 0.06 -0.55 8.37 7.91 2g5mB14 LEU 32 HA -0.03 0.32 0.81 -0.75 4.35 4.69 2g5mB14 LEU 32 HB2 -0.03 -0.09 0.14 -0.04 1.64 1.62 2g5mB14 LEU 32 HB3 -0.04 0.04 -0.15 -0.04 1.64 1.45 2g5mB14 LEU 32 HG -0.05 -0.01 -0.11 -0.04 1.64 1.42 2g5mB14 LEU 32 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 2g5mB14 LEU 32 HD23 -0.10 0.02 -0.13 -0.04 0.89 0.65 2g5mB14 GLU 33 H -0.00 -0.04 0.23 -0.55 8.60 8.24 2g5mB14 GLU 33 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 2g5mB14 GLU 33 HB2 -0.01 0.33 -0.26 -0.04 2.09 2.11 2g5mB14 GLU 33 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 2g5mB14 GLU 33 HG2 0.00 -0.07 0.09 -0.04 2.34 2.33 2g5mB14 GLU 33 HG3 -0.00 -0.44 -0.13 -0.04 2.34 1.73 2g5mB14 LYS 34 H -0.01 0.15 -0.27 -0.55 8.42 7.74 2g5mB14 LYS 34 HA -0.00 0.07 0.69 -0.75 4.32 4.32 2g5mB14 LYS 34 HB2 -0.03 0.18 0.01 -0.04 1.87 1.98 2g5mB14 LYS 34 HB3 -0.03 -0.21 0.18 -0.04 1.79 1.69 2g5mB14 LYS 34 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2g5mB14 LYS 34 HG3 -0.02 0.23 -0.28 -0.04 1.46 1.35 2g5mB14 LYS 34 HD2 -0.04 -0.08 0.05 -0.04 1.69 1.57 2g5mB14 LYS 34 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.58 2g5mB14 LYS 34 HE2 -0.05 0.16 0.22 -0.04 2.99 3.28 2g5mB14 LYS 34 HE3 -0.06 -0.09 0.05 -0.04 2.99 2.85 2g5mB14 LEU 35 H -0.01 0.13 0.10 -0.55 8.37 8.04 2g5mB14 LEU 35 HA 0.03 0.19 0.54 -0.75 4.35 4.35 2g5mB14 LEU 35 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.59 2g5mB14 LEU 35 HB3 0.00 0.02 -0.05 -0.04 1.64 1.57 2g5mB14 LEU 35 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 2g5mB14 LEU 35 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.74 2g5mB14 LEU 35 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 2g5mB14 GLY 36 H 0.10 0.62 0.24 -0.55 8.43 8.85 2g5mB14 GLY 36 HA2 -0.17 0.14 0.95 -0.51 4.01 4.42 2g5mB14 GLY 36 HA3 -0.11 0.06 0.28 -0.51 4.01 3.73 2g5mB14 ILE 37 H -0.20 0.21 0.04 -0.55 8.25 7.75 2g5mB14 ILE 37 HA 0.02 0.36 1.12 -0.75 4.18 4.93 2g5mB14 ILE 37 HB -0.07 0.01 0.17 -0.04 1.89 1.96 2g5mB14 ILE 37 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.26 2g5mB14 ILE 37 HG13 0.01 -0.01 -0.28 -0.04 1.21 0.89 2g5mB14 ILE 37 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2g5mB14 ILE 37 HD13 0.01 0.02 -0.39 -0.04 0.88 0.48 2g5mB14 PHE 38 H 0.24 0.44 0.22 -0.55 8.34 8.68 2g5mB14 PHE 38 HA -0.03 0.04 0.79 -0.75 4.62 4.67 2g5mB14 PHE 38 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.10 2g5mB14 PHE 38 HB3 -0.02 0.18 0.07 -0.04 3.06 3.25 2g5mB14 PHE 38 HD2 -0.02 0.14 -0.08 -0.04 7.28 7.28 2g5mB14 PHE 38 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 2g5mB14 PHE 38 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2g5mB14 VAL 39 H 0.14 0.73 0.18 -0.55 8.24 8.74 2g5mB14 VAL 39 HA 0.03 -0.01 0.79 -0.75 4.13 4.18 2g5mB14 VAL 39 HB 0.05 0.00 -0.09 -0.04 2.12 2.04 2g5mB14 VAL 39 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.71 2g5mB14 VAL 39 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 2g5mB14 LYS 40 H 0.03 0.67 0.45 -0.55 8.42 9.02 2g5mB14 LYS 40 HA 0.03 0.17 0.68 -0.75 4.32 4.44 2g5mB14 LYS 40 HB2 0.03 -0.06 -0.49 -0.04 1.87 1.31 2g5mB14 LYS 40 HB3 0.02 -0.08 -0.18 -0.04 1.79 1.51 2g5mB14 LYS 40 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.27 2g5mB14 LYS 40 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 2g5mB14 LYS 40 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.59 2g5mB14 LYS 40 HD3 0.02 0.05 -0.13 -0.04 1.68 1.59 2g5mB14 LYS 40 HE2 0.02 -0.05 -0.14 -0.04 2.99 2.77 2g5mB14 LYS 40 HE3 0.01 -0.01 -0.12 -0.04 2.99 2.83 2g5mB14 THR 41 H 0.02 0.36 0.30 -0.55 8.28 8.42 2g5mB14 THR 41 HA 0.03 0.20 0.50 -0.75 4.39 4.36 2g5mB14 THR 41 HB 0.02 0.12 -0.31 -0.04 4.32 4.10 2g5mB14 THR 41 HG23 0.03 -0.04 -0.31 -0.04 1.22 0.86 2g5mB14 VAL 42 H 0.07 0.27 -0.04 -0.55 8.24 7.99 2g5mB14 VAL 42 HA 0.06 0.05 0.96 -0.75 4.13 4.44 2g5mB14 VAL 42 HB 0.01 0.04 -0.30 -0.04 2.12 1.83 2g5mB14 VAL 42 HG13 -0.03 -0.04 -0.01 -0.04 0.97 0.84 2g5mB14 VAL 42 HG23 0.04 0.10 -0.12 -0.04 0.95 0.93 2g5mB14 THR 43 H 0.07 0.10 -0.40 -0.55 8.28 7.50 2g5mB14 THR 43 HA 0.05 0.05 0.39 -0.75 4.39 4.13 2g5mB14 THR 43 HB 0.04 -0.10 -0.01 -0.04 4.32 4.21 2g5mB14 THR 43 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.07 2g5mB14 GLU 44 H -0.07 0.17 0.23 -0.55 8.60 8.38 2g5mB14 GLU 44 HA -0.49 0.14 0.39 -0.75 4.29 3.57 2g5mB14 GLU 44 HB2 -0.42 0.07 0.09 -0.04 2.09 1.79 2g5mB14 GLU 44 HB3 -0.72 0.06 0.13 -0.04 1.99 1.43 2g5mB14 GLU 44 HG2 -0.11 -0.10 0.13 -0.04 2.34 2.22 2g5mB14 GLU 44 HG3 -0.12 0.03 -0.10 -0.04 2.34 2.11 2g5mB14 GLY 45 H -0.05 -0.02 -0.23 -0.55 8.43 7.59 2g5mB14 GLY 45 HA2 -0.03 0.21 0.68 -0.51 4.01 4.35 2g5mB14 GLY 45 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.76 2g5mB14 GLY 46 H 0.01 0.35 -0.55 -0.55 8.43 7.69 2g5mB14 GLY 46 HA2 0.02 0.22 1.00 -0.51 4.01 4.74 2g5mB14 GLY 46 HA3 0.03 -0.09 0.48 -0.51 4.01 3.92 2g5mB14 ALA 47 H 0.04 0.59 0.16 -0.55 8.40 8.64 2g5mB14 ALA 47 HA 0.04 0.12 0.19 -0.75 4.34 3.93 2g5mB14 ALA 47 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.28 2g5mB14 ALA 48 H 0.06 0.05 -0.26 -0.55 8.40 7.70 2g5mB14 ALA 48 HA 0.07 -0.02 0.25 -0.75 4.34 3.89 2g5mB14 ALA 48 HB3 0.06 0.07 0.01 -0.04 1.41 1.51 2g5mB14 HIS 49 H 0.14 0.19 -0.32 -0.55 8.41 7.89 2g5mB14 HIS 49 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2g5mB14 HIS 49 HB2 0.02 0.06 -0.34 -0.04 3.26 2.96 2g5mB14 HIS 49 HB3 0.01 0.10 0.01 -0.04 3.20 3.28 2g5mB14 HIS 49 HD2 0.01 0.06 -0.12 -0.04 6.97 6.87 2g5mB14 HIS 49 HE1 0.01 -0.05 0.04 -0.04 7.75 7.71 2g5mB14 ARG 50 H 0.12 0.23 -0.16 -0.55 8.46 8.10 2g5mB14 ARG 50 HA 0.09 0.06 0.38 -0.75 4.34 4.11 2g5mB14 ARG 50 HB2 0.05 -0.01 0.10 -0.04 1.90 1.99 2g5mB14 ARG 50 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2g5mB14 ARG 50 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 2g5mB14 ARG 50 HG3 0.04 0.16 0.06 -0.04 1.67 1.89 2g5mB14 ARG 50 HD2 0.00 0.02 -0.14 -0.04 3.22 3.06 2g5mB14 ARG 50 HD3 0.02 -0.11 -0.30 -0.04 3.22 2.80 2g5mB14 ASP 51 H 0.06 0.65 -0.04 -0.55 8.40 8.52 2g5mB14 ASP 51 HA 0.03 0.03 0.44 -0.75 4.63 4.38 2g5mB14 ASP 51 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2g5mB14 ASP 51 HB3 0.05 -0.08 0.15 -0.04 2.70 2.79 2g5mB14 GLY 52 H 0.04 0.50 -0.06 -0.55 8.43 8.37 2g5mB14 GLY 52 HA2 -0.01 0.08 0.23 -0.51 4.01 3.80 2g5mB14 GLY 52 HA3 0.01 0.22 0.77 -0.51 4.01 4.50 2g5mB14 ARG 53 H 0.04 0.05 -0.18 -0.55 8.46 7.82 2g5mB14 ARG 53 HA 0.04 0.11 0.43 -0.75 4.34 4.16 2g5mB14 ARG 53 HB2 0.08 -0.07 0.10 -0.04 1.90 1.97 2g5mB14 ARG 53 HB3 0.12 -0.09 -0.10 -0.04 1.80 1.69 2g5mB14 ARG 53 HG2 0.03 0.00 -0.00 -0.04 1.67 1.66 2g5mB14 ARG 53 HG3 0.04 0.38 0.17 -0.04 1.67 2.22 2g5mB14 ARG 53 HD2 0.06 -0.09 0.10 -0.04 3.22 3.26 2g5mB14 ARG 53 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2g5mB14 ILE 54 H 0.07 0.09 -0.06 -0.55 8.25 7.80 2g5mB14 ILE 54 HA 0.08 0.16 0.89 -0.75 4.18 4.56 2g5mB14 ILE 54 HB 0.05 -0.08 0.05 -0.04 1.89 1.87 2g5mB14 ILE 54 HG12 0.09 0.06 -0.15 -0.04 1.49 1.44 2g5mB14 ILE 54 HG13 0.19 -0.04 -0.17 -0.04 1.21 1.15 2g5mB14 ILE 54 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 2g5mB14 ILE 54 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.57 2g5mB14 GLN 55 H 0.04 0.13 0.10 -0.55 8.47 8.20 2g5mB14 GLN 55 HA -0.06 0.29 0.85 -0.75 4.36 4.69 2g5mB14 GLN 55 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 2g5mB14 GLN 55 HB3 -0.03 -0.12 0.12 -0.04 2.02 1.95 2g5mB14 GLN 55 HG2 -0.01 0.16 -0.28 -0.04 2.40 2.23 2g5mB14 GLN 55 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.30 2g5mB14 GLN 55 HE21 -0.04 0.46 -0.04 -0.04 6.97 7.31 2g5mB14 GLN 55 HE22 -0.11 0.03 -0.00 -0.04 7.69 7.56 2g5mB14 VAL 56 H -0.03 0.23 0.07 -0.55 8.24 7.95 2g5mB14 VAL 56 HA 0.01 0.04 -0.03 -0.75 4.13 3.40 2g5mB14 VAL 56 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 2g5mB14 VAL 56 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2g5mB14 VAL 56 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2g5mB14 ASN 57 H 0.03 -0.04 -0.68 -0.55 8.53 7.29 2g5mB14 ASN 57 HA 0.04 0.35 0.93 -0.75 4.76 5.32 2g5mB14 ASN 57 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 2g5mB14 ASN 57 HB3 0.01 -0.06 -0.11 -0.04 2.79 2.59 2g5mB14 ASN 57 HD21 0.04 -0.16 -0.11 -0.04 7.03 6.76 2g5mB14 ASN 57 HD22 0.07 0.02 -0.13 -0.04 7.74 7.67 2g5mB14 ASP 58 H 0.06 0.22 -0.16 -0.55 8.40 7.97 2g5mB14 ASP 58 HA 0.09 0.15 0.40 -0.75 4.63 4.51 2g5mB14 ASP 58 HB2 0.04 0.08 0.08 -0.04 2.71 2.87 2g5mB14 ASP 58 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 2g5mB14 LEU 59 H -0.02 0.17 0.13 -0.55 8.37 8.11 2g5mB14 LEU 59 HA -0.14 0.13 0.90 -0.75 4.35 4.49 2g5mB14 LEU 59 HB2 -0.26 0.09 -0.13 -0.04 1.64 1.31 2g5mB14 LEU 59 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 2g5mB14 LEU 59 HG -0.30 -0.05 -0.56 -0.04 1.64 0.69 2g5mB14 LEU 59 HD13 -1.11 0.05 -0.29 -0.04 0.93 -0.46 2g5mB14 LEU 59 HD23 -0.31 0.03 -0.05 -0.04 0.89 0.51 2g5mB14 LEU 60 H -0.18 0.44 0.12 -0.55 8.37 8.20 2g5mB14 LEU 60 HA -0.13 0.11 0.66 -0.75 4.35 4.24 2g5mB14 LEU 60 HB2 -0.13 0.03 0.18 -0.04 1.64 1.67 2g5mB14 LEU 60 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.41 2g5mB14 LEU 60 HG -0.16 0.03 -0.07 -0.04 1.64 1.39 2g5mB14 LEU 60 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.60 2g5mB14 LEU 60 HD23 -0.46 -0.00 -0.17 -0.04 0.89 0.22 2g5mB14 VAL 61 H -0.09 0.52 0.41 -0.55 8.24 8.53 2g5mB14 VAL 61 HA -0.11 0.05 0.65 -0.75 4.13 3.97 2g5mB14 VAL 61 HB -0.07 0.36 0.16 -0.04 2.12 2.53 2g5mB14 VAL 61 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.75 2g5mB14 VAL 61 HG23 -0.12 -0.02 0.02 -0.04 0.95 0.79 2g5mB14 GLU 62 H -0.01 0.40 0.28 -0.55 8.60 8.73 2g5mB14 GLU 62 HA 0.02 0.01 0.51 -0.75 4.29 4.08 2g5mB14 GLU 62 HB2 0.03 0.26 0.06 -0.04 2.09 2.41 2g5mB14 GLU 62 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2g5mB14 GLU 62 HG2 0.00 -0.06 -0.08 -0.04 2.34 2.16 2g5mB14 GLU 62 HG3 0.04 -0.12 -0.05 -0.04 2.34 2.17 2g5mB14 VAL 63 H 0.07 0.67 0.17 -0.55 8.24 8.60 2g5mB14 VAL 63 HA 0.32 0.14 0.92 -0.75 4.13 4.76 2g5mB14 VAL 63 HB 0.09 -0.01 -0.01 -0.04 2.12 2.16 2g5mB14 VAL 63 HG13 0.06 0.02 -0.03 -0.04 0.97 0.99 2g5mB14 VAL 63 HG23 0.27 -0.04 -0.04 -0.04 0.95 1.10 2g5mB14 ASP 64 H 0.11 0.06 0.14 -0.55 8.40 8.16 2g5mB14 ASP 64 HA 0.01 0.14 0.37 -0.75 4.63 4.39 2g5mB14 ASP 64 HB2 -0.05 -0.08 0.28 -0.04 2.71 2.81 2g5mB14 ASP 64 HB3 0.01 -0.12 0.17 -0.04 2.70 2.72 2g5mB14 GLY 65 H 0.04 -0.06 -0.16 -0.55 8.43 7.70 2g5mB14 GLY 65 HA2 0.02 0.26 0.88 -0.51 4.01 4.66 2g5mB14 GLY 65 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2g5mB14 THR 66 H 0.03 -0.01 0.02 -0.55 8.28 7.77 2g5mB14 THR 66 HA 0.05 0.08 0.41 -0.75 4.39 4.18 2g5mB14 THR 66 HB 0.06 -0.10 0.03 -0.04 4.32 4.28 2g5mB14 THR 66 HG23 0.18 0.04 -0.10 -0.04 1.22 1.30 2g5mB14 SER 67 H 0.05 0.14 0.20 -0.55 8.46 8.30 2g5mB14 SER 67 HA 0.03 0.11 0.85 -0.75 4.49 4.73 2g5mB14 SER 67 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2g5mB14 SER 67 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2g5mB14 LEU 68 H 0.00 0.58 0.39 -0.55 8.37 8.79 2g5mB14 LEU 68 HA -0.01 0.04 0.99 -0.75 4.35 4.62 2g5mB14 LEU 68 HB2 -0.04 0.37 0.09 -0.04 1.64 2.01 2g5mB14 LEU 68 HB3 -0.05 -0.17 0.05 -0.04 1.64 1.43 2g5mB14 LEU 68 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 2g5mB14 LEU 68 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 2g5mB14 LEU 68 HD23 0.03 -0.04 -0.42 -0.04 0.89 0.42 2g5mB14 VAL 69 H -0.07 0.13 0.12 -0.55 8.24 7.87 2g5mB14 VAL 69 HA -0.05 0.24 0.90 -0.75 4.13 4.47 2g5mB14 VAL 69 HB -0.03 0.01 -0.15 -0.04 2.12 1.90 2g5mB14 VAL 69 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.80 2g5mB14 VAL 69 HG23 -0.03 0.02 0.13 -0.04 0.95 1.03 2g5mB14 GLY 70 H -0.09 -0.06 -0.02 -0.55 8.43 7.71 2g5mB14 GLY 70 HA2 -0.08 0.34 0.42 -0.51 4.01 4.18 2g5mB14 GLY 70 HA3 -0.07 0.22 0.98 -0.51 4.01 4.63 2g5mB14 VAL 71 H -0.10 0.17 0.15 -0.55 8.24 7.91 2g5mB14 VAL 71 HA -0.27 0.25 0.88 -0.75 4.13 4.24 2g5mB14 VAL 71 HB -0.55 -0.12 0.16 -0.04 2.12 1.57 2g5mB14 VAL 71 HG13 -0.47 -0.01 -0.12 -0.04 0.97 0.32 2g5mB14 VAL 71 HG23 0.08 0.06 -0.11 -0.04 0.95 0.93 2g5mB14 THR 72 H -0.07 0.12 0.16 -0.55 8.28 7.93 2g5mB14 THR 72 HA 0.00 0.25 0.69 -0.75 4.39 4.58 2g5mB14 THR 72 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 2g5mB14 THR 72 HG23 -0.00 0.06 0.03 -0.04 1.22 1.26 2g5mB14 GLN 73 H 0.03 0.24 0.15 -0.55 8.47 8.34 2g5mB14 GLN 73 HA 0.03 0.14 0.25 -0.75 4.36 4.03 2g5mB14 GLN 73 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 2g5mB14 GLN 73 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2g5mB14 GLN 73 HG2 0.02 0.00 -0.23 -0.04 2.40 2.15 2g5mB14 GLN 73 HG3 0.02 -0.02 -0.29 -0.04 2.39 2.06 2g5mB14 GLN 73 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 2g5mB14 GLN 73 HE22 0.02 0.02 0.05 -0.04 7.69 7.74 2g5mB14 SER 74 H 0.05 0.08 -0.14 -0.55 8.46 7.90 2g5mB14 SER 74 HA 0.03 0.13 0.27 -0.75 4.49 4.16 2g5mB14 SER 74 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2g5mB14 SER 74 HB3 0.06 -0.01 0.01 -0.04 3.93 3.95 2g5mB14 PHE 75 H 0.18 0.00 -0.44 -0.55 8.34 7.53 2g5mB14 PHE 75 HA -0.01 0.13 0.35 -0.75 4.62 4.34 2g5mB14 PHE 75 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.17 2g5mB14 PHE 75 HB3 -0.01 0.11 0.14 -0.04 3.06 3.25 2g5mB14 PHE 75 HD2 -0.01 0.00 -0.16 -0.04 7.28 7.06 2g5mB14 PHE 75 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 2g5mB14 PHE 75 HZ -0.01 0.05 -0.03 -0.04 7.32 7.30 2g5mB14 ALA 76 H 0.20 0.46 -0.15 -0.55 8.40 8.37 2g5mB14 ALA 76 HA 0.11 0.04 0.35 -0.75 4.34 4.09 2g5mB14 ALA 76 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2g5mB14 ALA 77 H 0.02 0.46 -0.32 -0.55 8.40 8.01 2g5mB14 ALA 77 HA -0.02 0.01 0.43 -0.75 4.34 4.01 2g5mB14 ALA 77 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2g5mB14 SER 78 H -0.06 0.38 -0.41 -0.55 8.46 7.83 2g5mB14 SER 78 HA -0.06 0.10 0.43 -0.75 4.49 4.20 2g5mB14 SER 78 HB2 -0.22 0.10 0.15 -0.04 3.95 3.94 2g5mB14 SER 78 HB3 -0.12 -0.03 0.07 -0.04 3.93 3.81 2g5mB14 VAL 79 H -0.10 0.28 -0.35 -0.55 8.24 7.52 2g5mB14 VAL 79 HA -0.13 0.09 0.38 -0.75 4.13 3.72 2g5mB14 VAL 79 HB -0.01 -0.09 0.06 -0.04 2.12 2.04 2g5mB14 VAL 79 HG13 -0.10 0.07 -0.06 -0.04 0.97 0.83 2g5mB14 VAL 79 HG23 0.01 0.13 0.03 -0.04 0.95 1.08 2g5mB14 LEU 80 H -0.02 0.35 -0.20 -0.55 8.37 7.95 2g5mB14 LEU 80 HA 0.07 -0.01 0.32 -0.75 4.35 3.98 2g5mB14 LEU 80 HB2 -0.00 0.22 0.01 -0.04 1.64 1.83 2g5mB14 LEU 80 HB3 0.04 -0.01 0.03 -0.04 1.64 1.65 2g5mB14 LEU 80 HG -0.03 0.05 0.05 -0.04 1.64 1.67 2g5mB14 LEU 80 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2g5mB14 LEU 80 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 2g5mB14 ARG 81 H -0.03 0.15 -0.82 -0.55 8.46 7.21 2g5mB14 ARG 81 HA -0.00 0.15 0.60 -0.75 4.34 4.34 2g5mB14 ARG 81 HB2 -0.04 0.10 0.09 -0.04 1.90 2.01 2g5mB14 ARG 81 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 2g5mB14 ARG 81 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2g5mB14 ARG 81 HG3 -0.02 0.10 -0.00 -0.04 1.67 1.71 2g5mB14 ARG 81 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 2g5mB14 ARG 81 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2g5mB14 ASN 82 H -0.03 0.17 -0.26 -0.55 8.53 7.86 2g5mB14 ASN 82 HA -0.03 0.14 0.81 -0.75 4.76 4.93 2g5mB14 ASN 82 HB2 -0.06 0.02 0.16 -0.04 2.88 2.96 2g5mB14 ASN 82 HB3 -0.04 -0.07 0.08 -0.04 2.79 2.71 2g5mB14 ASN 82 HD21 -0.15 -0.08 -0.05 -0.04 7.03 6.71 2g5mB14 ASN 82 HD22 -0.15 -0.07 -0.07 -0.04 7.74 7.42 2g5mB14 THR 83 H 0.00 0.14 -0.13 -0.55 8.28 7.75 2g5mB14 THR 83 HA 0.00 0.04 0.54 -0.75 4.39 4.22 2g5mB14 THR 83 HB 0.03 -0.11 0.09 -0.04 4.32 4.28 2g5mB14 THR 83 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 2g5mB14 LYS 84 H 0.00 -0.02 0.04 -0.55 8.42 7.89 2g5mB14 LYS 84 HA -0.00 0.12 0.37 -0.75 4.32 4.06 2g5mB14 LYS 84 HB2 -0.01 0.12 -0.06 -0.04 1.87 1.87 2g5mB14 LYS 84 HB3 -0.01 -0.14 0.19 -0.04 1.79 1.79 2g5mB14 LYS 84 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 2g5mB14 LYS 84 HG3 -0.01 0.04 0.07 -0.04 1.46 1.51 2g5mB14 LYS 84 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 2g5mB14 LYS 84 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 2g5mB14 LYS 84 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2g5mB14 LYS 84 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2g5mB14 GLY 85 H -0.00 0.10 0.12 -0.55 8.43 8.10 2g5mB14 GLY 85 HA2 0.01 0.17 0.47 -0.51 4.01 4.15 2g5mB14 GLY 85 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 2g5mB14 ARG 86 H -0.01 0.09 -0.00 -0.55 8.46 7.99 2g5mB14 ARG 86 HA -0.02 0.14 0.78 -0.75 4.34 4.49 2g5mB14 ARG 86 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 2g5mB14 ARG 86 HB3 -0.03 -0.04 0.13 -0.04 1.80 1.82 2g5mB14 ARG 86 HG2 -0.08 -0.03 -0.35 -0.04 1.67 1.17 2g5mB14 ARG 86 HG3 -0.04 0.38 0.08 -0.04 1.67 2.05 2g5mB14 ARG 86 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2g5mB14 ARG 86 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 2g5mB14 VAL 87 H -0.12 0.23 0.06 -0.55 8.24 7.85 2g5mB14 VAL 87 HA -0.12 0.19 0.76 -0.75 4.13 4.21 2g5mB14 VAL 87 HB -0.10 -0.00 0.15 -0.04 2.12 2.13 2g5mB14 VAL 87 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2g5mB14 VAL 87 HG23 0.04 0.02 -0.16 -0.04 0.95 0.80 2g5mB14 ARG 88 H -0.20 0.14 0.21 -0.55 8.46 8.06 2g5mB14 ARG 88 HA -0.54 0.29 1.07 -0.75 4.34 4.41 2g5mB14 ARG 88 HB2 -0.11 -0.01 0.06 -0.04 1.90 1.80 2g5mB14 ARG 88 HB3 -0.11 0.08 -0.01 -0.04 1.80 1.73 2g5mB14 ARG 88 HG2 -0.13 0.03 -0.11 -0.04 1.67 1.41 2g5mB14 ARG 88 HG3 -0.14 -0.13 -0.19 -0.04 1.67 1.17 2g5mB14 ARG 88 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.07 2g5mB14 ARG 88 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.09 2g5mB14 PHE 89 H -0.25 0.77 0.42 -0.55 8.34 8.73 2g5mB14 PHE 89 HA 0.00 0.17 0.78 -0.75 4.62 4.82 2g5mB14 PHE 89 HB2 0.01 -0.06 -0.09 -0.04 3.15 2.97 2g5mB14 PHE 89 HB3 -0.01 0.14 0.19 -0.04 3.06 3.34 2g5mB14 PHE 89 HD2 0.02 -0.05 -0.13 -0.04 7.28 7.08 2g5mB14 PHE 89 HE2 0.01 -0.04 -0.17 -0.04 7.38 7.15 2g5mB14 PHE 89 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.18 2g5mB14 MET 90 H 0.13 0.65 0.27 -0.55 8.47 8.98 2g5mB14 MET 90 HA 0.05 0.29 0.95 -0.75 4.52 5.06 2g5mB14 MET 90 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 2g5mB14 MET 90 HB3 -0.03 0.02 -0.13 -0.04 2.03 1.85 2g5mB14 MET 90 HG2 0.04 0.03 -0.24 -0.04 2.63 2.41 2g5mB14 MET 90 HG3 0.03 -0.03 -0.36 -0.04 2.56 2.16 2g5mB14 MET 90 HE3 0.02 -0.00 -0.10 -0.04 2.10 1.98 2g5mB14 ILE 91 H -0.12 0.75 0.31 -0.55 8.25 8.64 2g5mB14 ILE 91 HA -0.14 0.29 1.12 -0.75 4.18 4.71 2g5mB14 ILE 91 HB -0.15 0.09 0.17 -0.04 1.89 1.96 2g5mB14 ILE 91 HG12 0.11 0.00 -0.05 -0.04 1.49 1.51 2g5mB14 ILE 91 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.99 2g5mB14 ILE 91 HG23 -0.22 -0.04 -0.06 -0.04 0.93 0.57 2g5mB14 ILE 91 HD13 0.07 0.01 -0.31 -0.04 0.88 0.62 2g5mB14 GLY 92 H -0.17 0.23 0.16 -0.55 8.43 8.10 2g5mB14 GLY 92 HA2 -0.27 0.46 0.79 -0.51 4.01 4.48 2g5mB14 GLY 92 HA3 -0.12 -0.00 0.24 -0.51 4.01 3.61 2g5mB14 ARG 93 H -0.23 0.55 0.07 -0.55 8.46 8.29 2g5mB14 ARG 93 HA 0.03 0.17 0.78 -0.75 4.34 4.56 2g5mB14 ARG 93 HB2 0.05 0.07 -0.13 -0.04 1.90 1.85 2g5mB14 ARG 93 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 2g5mB14 ARG 93 HG2 0.11 -0.03 -0.17 -0.04 1.67 1.55 2g5mB14 ARG 93 HG3 0.11 -0.13 -0.40 -0.04 1.67 1.20 2g5mB14 ARG 93 HD2 0.05 0.04 -0.21 -0.04 3.22 3.05 2g5mB14 ARG 93 HD3 0.06 -0.08 -0.04 -0.04 3.22 3.12 2g5mB14 GLU 94 H 0.02 0.24 0.03 -0.55 8.60 8.35 2g5mB14 GLU 94 HA 0.02 0.11 1.05 -0.75 4.29 4.72 2g5mB14 GLU 94 HB2 -0.08 0.29 0.24 -0.04 2.09 2.49 2g5mB14 GLU 94 HB3 -0.03 -0.03 0.21 -0.04 1.99 2.10 2g5mB14 GLU 94 HG2 -0.05 0.10 -0.06 -0.04 2.34 2.29 2g5mB14 GLU 94 HG3 -0.14 -0.05 0.07 -0.04 2.34 2.18 2g5mB14 ARG 95 H 0.09 0.19 -0.15 -0.55 8.46 8.03 2g5mB14 ARG 95 HA 0.03 0.15 0.78 -0.75 4.34 4.54 2g5mB14 ARG 95 HB2 0.07 -0.04 -0.00 -0.04 1.90 1.88 2g5mB14 ARG 95 HB3 0.07 0.01 0.10 -0.04 1.80 1.94 2g5mB14 ARG 95 HG2 0.02 0.03 -0.28 -0.04 1.67 1.40 2g5mB14 ARG 95 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.59 2g5mB14 ARG 95 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 2g5mB14 ARG 95 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2g5mB14 PRO 96 HA -0.00 0.13 0.57 -0.51 4.44 4.63 2g5mB14 PRO 96 HB2 -0.00 -0.32 -0.02 -0.04 2.28 1.89 2g5mB14 PRO 96 HB3 -0.00 0.11 0.08 -0.04 2.02 2.16 2g5mB14 PRO 96 HG2 0.01 0.02 -0.33 -0.04 2.03 1.69 2g5mB14 PRO 96 HG3 -0.00 0.15 -0.07 -0.04 2.03 2.07 2g5mB14 PRO 96 HD2 0.05 -0.01 0.15 -0.04 3.68 3.83 2g5mB14 PRO 96 HD3 0.03 0.11 0.13 -0.04 3.65 3.88 2g5mB14 GLY 97 H -0.01 -0.02 0.15 -0.55 8.43 8.01 2g5mB14 GLY 97 HA2 -0.03 0.33 0.92 -0.51 4.01 4.72 2g5mB14 GLY 97 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2g5mB14 GLU 98 H -0.00 -0.22 0.15 -0.55 8.60 7.99 2g5mB14 GLU 98 HA 0.02 0.26 0.77 -0.75 4.29 4.59 2g5mB14 GLU 98 HB2 0.01 0.03 0.05 -0.04 2.09 2.13 2g5mB14 GLU 98 HB3 0.01 0.11 -0.25 -0.04 1.99 1.82 2g5mB14 GLU 98 HG2 0.00 -0.11 0.02 -0.04 2.34 2.22 2g5mB14 GLU 98 HG3 0.00 0.03 -0.08 -0.04 2.34 2.25 2g5mB14 GLN 99 H -0.00 -0.10 0.12 -0.55 8.47 7.94 2g5mB14 GLN 99 HA -0.00 0.22 0.74 -0.75 4.36 4.57 2g5mB14 GLN 99 HB2 -0.01 -0.07 0.23 -0.04 2.15 2.27 2g5mB14 GLN 99 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2g5mB14 GLN 99 HG2 -0.00 -0.09 0.01 -0.04 2.40 2.28 2g5mB14 GLN 99 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 2g5mB14 GLN 99 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2g5mB14 GLN 99 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 2g5mB14 SER 100 H 0.00 0.48 0.08 -0.55 8.46 8.48 2g5mB14 SER 100 HA -0.04 0.17 0.76 -0.75 4.49 4.62 2g5mB14 SER 100 HB2 0.02 0.05 -0.22 -0.04 3.95 3.75 2g5mB14 SER 100 HB3 0.00 -0.07 -0.02 -0.04 3.93 3.80 2g5mB14 GLU 101 H -0.11 0.14 0.09 -0.55 8.60 8.17 2g5mB14 GLU 101 HA -0.04 0.29 1.07 -0.75 4.29 4.86 2g5mB14 GLU 101 HB2 -0.14 0.01 0.11 -0.04 2.09 2.03 2g5mB14 GLU 101 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 2g5mB14 GLU 101 HG2 -0.07 0.04 -0.00 -0.04 2.34 2.27 2g5mB14 GLU 101 HG3 -0.05 0.04 -0.06 -0.04 2.34 2.23 2g5mB14 VAL 102 H -0.09 0.01 0.02 -0.55 8.24 7.64 2g5mB14 VAL 102 HA -0.00 0.13 0.66 -0.75 4.13 4.16 2g5mB14 VAL 102 HB 0.06 0.01 0.24 -0.04 2.12 2.38 2g5mB14 VAL 102 HG13 0.06 0.03 -0.08 -0.04 0.97 0.95 2g5mB14 VAL 102 HG23 -0.06 0.01 0.03 -0.04 0.95 0.90 2g5mB14 ALA 103 H 0.01 0.44 -0.11 -0.55 8.40 8.19 2g5mB14 ALA 103 HA 0.05 0.28 0.93 -0.75 4.34 4.84 2g5mB14 ALA 103 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2g5mB14 GLN 104 H 0.01 0.20 0.13 -0.55 8.47 8.26 2g5mB14 GLN 104 HA 0.01 0.24 0.82 -0.75 4.36 4.67 2g5mB14 GLN 104 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 2g5mB14 GLN 104 HB3 0.01 0.01 0.21 -0.04 2.02 2.20 2g5mB14 GLN 104 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 2g5mB14 GLN 104 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 2g5mB14 GLN 104 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.83 2g5mB14 GLN 104 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 2g5mB14 LEU 105 H 0.01 0.08 -0.40 -0.55 8.37 7.52 2g5mB14 LEU 105 HA 0.01 0.19 0.53 -0.75 4.35 4.32 2g5mB14 LEU 105 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 2g5mB14 LEU 105 HB3 0.01 0.08 0.17 -0.04 1.64 1.85 2g5mB14 LEU 105 HG -0.00 0.04 0.03 -0.04 1.64 1.66 2g5mB14 LEU 105 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2g5mB14 LEU 105 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.90 2g5mB14 ILE 106 H 0.01 0.03 -0.82 -0.55 8.25 6.92 2g5mB14 ILE 106 HA 0.02 0.16 0.50 -0.75 4.18 4.10 2g5mB14 ILE 106 HB 0.01 -0.10 0.06 -0.04 1.89 1.81 2g5mB14 ILE 106 HG12 0.02 -0.04 -0.15 -0.04 1.49 1.28 2g5mB14 ILE 106 HG13 0.01 0.03 -0.02 -0.04 1.21 1.19 2g5mB14 ILE 106 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2g5mB14 ILE 106 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 2g5mB14 GLN 107 H 0.01 0.03 -0.05 -0.55 8.47 7.91 2g5mB14 GLN 107 HA 0.00 -0.05 0.32 -0.75 4.36 3.87 2g5mB14 GLN 107 HB2 0.00 0.11 -0.30 -0.04 2.15 1.92 2g5mB14 GLN 107 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2g5mB14 GLN 107 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 2g5mB14 GLN 107 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.35 2g5mB14 GLN 107 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 2g5mB14 GLN 107 HE22 0.00 0.03 0.05 -0.04 7.69 7.73 2g5mB14 GLN 108 H 0.00 0.10 -0.05 -0.55 8.47 7.98 2g5mB14 GLN 108 HA 0.00 0.23 0.89 -0.75 4.36 4.72 2g5mB14 GLN 108 HB2 0.00 0.20 -0.25 -0.04 2.15 2.07 2g5mB14 GLN 108 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 2g5mB14 GLN 108 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 2g5mB14 GLN 108 HG3 0.00 -0.20 -0.10 -0.04 2.39 2.05 2g5mB14 GLN 108 HE21 0.00 -0.20 -0.07 -0.04 6.97 6.66 2g5mB14 GLN 108 HE22 0.00 0.07 -0.04 -0.04 7.69 7.67 2g5mB14 THR 109 H 0.00 0.42 0.12 -0.55 8.28 8.26 2g5mB14 THR 109 HA -0.00 0.07 0.52 -0.75 4.39 4.23 2g5mB14 THR 109 HB 0.00 0.02 -0.19 -0.04 4.32 4.11 2g5mB14 THR 109 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2g5mB14 LEU 110 H -0.00 0.76 0.12 -0.55 8.37 8.70 2g5mB14 LEU 110 HA -0.00 0.03 0.26 -0.75 4.35 3.89 2g5mB14 LEU 110 HB2 -0.00 0.17 -0.19 -0.04 1.64 1.58 2g5mB14 LEU 110 HB3 -0.00 0.02 0.17 -0.04 1.64 1.78 2g5mB14 LEU 110 HG -0.00 -0.08 -0.14 -0.04 1.64 1.38 2g5mB14 LEU 110 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2g5mB14 LEU 110 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2g5mB14 GLU 111 H -0.00 -0.08 -0.34 -0.55 8.60 7.63 2g5mB14 GLU 111 HA -0.00 0.16 0.67 -0.75 4.29 4.37 2g5mB14 GLU 111 HB2 -0.00 0.16 -0.28 -0.04 2.09 1.93 2g5mB14 GLU 111 HB3 0.00 -0.12 -0.11 -0.04 1.99 1.72 2g5mB14 GLU 111 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.05 2g5mB14 GLU 111 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2g5mB14 GLN 112 H -0.00 0.03 -0.09 -0.55 8.47 7.87 2g5mB14 GLN 112 HA -0.00 0.23 0.77 -0.75 4.36 4.61 2g5mB14 GLN 112 HB2 0.00 0.06 0.01 -0.04 2.15 2.18 2g5mB14 GLN 112 HB3 -0.00 -0.11 0.05 -0.04 2.02 1.92 2g5mB14 GLN 112 HG2 -0.00 -0.00 -0.24 -0.04 2.40 2.11 2g5mB14 GLN 112 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 2g5mB14 GLN 112 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2g5mB14 GLN 112 HE22 0.00 0.02 -0.03 -0.04 7.69 7.65 2g5mB14 GLU 113 H -0.00 0.09 -0.05 -0.55 8.60 8.09 2g5mB14 GLU 113 HA -0.00 0.32 0.63 -0.75 4.29 4.49 2g5mB14 GLU 113 HB2 -0.00 0.08 0.01 -0.04 2.09 2.14 2g5mB14 GLU 113 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 2g5mB14 GLU 113 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 2g5mB14 GLU 113 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33