============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 18 1.040 1.221 22.176 19.081 -99.200 -91.000 TRP6 18 1.020 0.073 23.959 20.134 -99.200 -91.000 TYR 19 0.840 6.968 21.403 25.675 -99.200 -91.000 TYR 41 0.840 3.408 11.014 28.352 -99.200 -91.000 TRP 60 1.040 6.646 3.043 30.171 -99.200 -91.000 TRP6 60 1.020 8.721 4.116 30.532 -99.200 -91.000 PHE 81 1.000 -7.421 17.175 10.802 -99.200 -91.000 TYR 98 0.840 -4.379 28.732 14.375 -99.200 -91.000 TYR 101 0.840 -5.734 27.929 23.798 -99.200 -91.000 PHE 104 1.000 -5.259 15.980 21.070 -99.200 -91.000 PHE 135 1.000 -8.067 19.623 28.972 -99.200 -91.000 HIS 145 0.900 -16.626 9.100 34.654 -99.200 -91.000 PHE 150 1.000 1.504 14.518 32.638 -99.200 -91.000 HIS 160 0.900 4.499 14.838 29.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gj5A1 ILE 2 HA 0.00 -0.02 0.16 -0.75 4.18 3.57 2gj5A1 ILE 2 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2gj5A1 ILE 2 HG12 0.00 -0.01 0.05 -0.04 1.49 1.50 2gj5A1 ILE 2 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 2gj5A1 ILE 2 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 2gj5A1 ILE 2 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 2gj5A1 VAL 3 H 0.01 0.18 0.03 -0.55 8.24 7.91 2gj5A1 VAL 3 HA -0.00 0.19 0.77 -0.75 4.13 4.33 2gj5A1 VAL 3 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2gj5A1 VAL 3 HG13 0.01 -0.06 -0.19 -0.04 0.97 0.69 2gj5A1 VAL 3 HG23 0.00 0.01 -0.15 -0.04 0.95 0.78 2gj5A1 THR 4 H -0.00 0.24 -0.00 -0.55 8.28 7.97 2gj5A1 THR 4 HA 0.01 0.15 0.83 -0.75 4.39 4.62 2gj5A1 THR 4 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 2gj5A1 THR 4 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2gj5A1 GLN 5 H 0.01 0.11 -0.21 -0.55 8.47 7.84 2gj5A1 GLN 5 HA 0.01 0.23 0.81 -0.75 4.36 4.66 2gj5A1 GLN 5 HB2 0.01 -0.05 -0.02 -0.04 2.15 2.05 2gj5A1 GLN 5 HB3 0.01 0.03 0.15 -0.04 2.02 2.18 2gj5A1 GLN 5 HG2 -0.00 0.05 -0.04 -0.04 2.40 2.36 2gj5A1 GLN 5 HG3 -0.00 -0.13 -0.47 -0.04 2.39 1.74 2gj5A1 GLN 5 HE21 -0.04 0.41 0.02 -0.04 6.97 7.32 2gj5A1 GLN 5 HE22 -0.02 -0.16 -0.08 -0.04 7.69 7.39 2gj5A1 THR 6 H 0.02 0.02 -0.10 -0.55 8.28 7.66 2gj5A1 THR 6 HA 0.03 0.07 0.26 -0.75 4.39 4.00 2gj5A1 THR 6 HB 0.03 0.05 0.04 -0.04 4.32 4.40 2gj5A1 THR 6 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 2gj5A1 MET 7 H 0.03 0.53 0.33 -0.55 8.47 8.82 2gj5A1 MET 7 HA 0.02 0.14 0.73 -0.75 4.52 4.66 2gj5A1 MET 7 HB2 0.00 0.06 -0.18 -0.04 2.15 2.00 2gj5A1 MET 7 HB3 0.02 0.07 -0.16 -0.04 2.03 1.91 2gj5A1 MET 7 HG2 0.03 -0.16 -0.47 -0.04 2.63 1.99 2gj5A1 MET 7 HG3 0.02 0.17 -0.18 -0.04 2.56 2.53 2gj5A1 MET 7 HE3 -0.07 0.06 0.01 -0.04 2.10 2.06 2gj5A1 LYS 8 H 0.03 0.17 0.17 -0.55 8.42 8.23 2gj5A1 LYS 8 HA 0.03 0.11 0.77 -0.75 4.32 4.47 2gj5A1 LYS 8 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 2gj5A1 LYS 8 HB3 0.02 -0.01 0.00 -0.04 1.79 1.77 2gj5A1 LYS 8 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2gj5A1 LYS 8 HG3 0.02 0.08 -0.06 -0.04 1.46 1.46 2gj5A1 LYS 8 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 2gj5A1 LYS 8 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2gj5A1 LYS 8 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2gj5A1 LYS 8 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2gj5A1 GLY 9 H 0.03 0.14 0.14 -0.55 8.43 8.20 2gj5A1 GLY 9 HA2 0.04 0.03 0.29 -0.51 4.01 3.87 2gj5A1 GLY 9 HA3 0.05 0.06 0.37 -0.51 4.01 3.99 2gj5A1 LEU 10 H 0.07 0.07 -0.37 -0.55 8.37 7.58 2gj5A1 LEU 10 HA 0.19 0.05 0.24 -0.75 4.35 4.06 2gj5A1 LEU 10 HB2 0.08 0.05 -0.14 -0.04 1.64 1.59 2gj5A1 LEU 10 HB3 0.10 0.00 -0.10 -0.04 1.64 1.60 2gj5A1 LEU 10 HG 0.18 -0.14 -0.44 -0.04 1.64 1.19 2gj5A1 LEU 10 HD13 0.16 -0.03 -0.18 -0.04 0.93 0.84 2gj5A1 LEU 10 HD23 0.18 0.09 -0.01 -0.04 0.89 1.10 2gj5A1 ASP 11 H 0.38 0.19 0.03 -0.55 8.40 8.46 2gj5A1 ASP 11 HA 0.06 0.18 0.80 -0.75 4.63 4.92 2gj5A1 ASP 11 HB2 -0.01 0.12 0.06 -0.04 2.71 2.84 2gj5A1 ASP 11 HB3 -0.22 -0.01 0.21 -0.04 2.70 2.65 2gj5A1 ILE 12 H 0.13 0.35 -0.16 -0.55 8.25 8.02 2gj5A1 ILE 12 HA 0.15 0.04 0.23 -0.75 4.18 3.85 2gj5A1 ILE 12 HB 0.22 0.11 0.08 -0.04 1.89 2.25 2gj5A1 ILE 12 HG12 0.29 0.10 -0.07 -0.04 1.49 1.77 2gj5A1 ILE 12 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 2gj5A1 ILE 12 HG23 0.10 0.01 -0.12 -0.04 0.93 0.89 2gj5A1 ILE 12 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.76 2gj5A1 GLN 13 H 0.04 0.08 -0.30 -0.55 8.47 7.74 2gj5A1 GLN 13 HA 0.03 0.10 0.36 -0.75 4.36 4.10 2gj5A1 GLN 13 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.08 2gj5A1 GLN 13 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 2gj5A1 GLN 13 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 2gj5A1 GLN 13 HG3 0.01 0.00 0.01 -0.04 2.39 2.36 2gj5A1 GLN 13 HE21 0.02 0.30 -0.20 -0.04 6.97 7.04 2gj5A1 GLN 13 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.61 2gj5A1 LYS 14 H -0.04 0.46 -0.25 -0.55 8.42 8.04 2gj5A1 LYS 14 HA -0.03 0.09 0.47 -0.75 4.32 4.09 2gj5A1 LYS 14 HB2 -0.79 0.13 0.10 -0.04 1.87 1.27 2gj5A1 LYS 14 HB3 -0.55 -0.04 0.15 -0.04 1.79 1.32 2gj5A1 LYS 14 HG2 -0.19 0.00 0.01 -0.04 1.46 1.24 2gj5A1 LYS 14 HG3 -0.21 -0.07 0.03 -0.04 1.46 1.17 2gj5A1 LYS 14 HD2 -0.65 -0.01 0.05 -0.04 1.69 1.04 2gj5A1 LYS 14 HD3 -0.50 -0.01 0.03 -0.04 1.68 1.16 2gj5A1 LYS 14 HE2 -0.14 -0.00 0.01 -0.04 2.99 2.82 2gj5A1 LYS 14 HE3 -0.14 -0.02 0.01 -0.04 2.99 2.80 2gj5A1 VAL 15 H 0.16 0.52 -0.48 -0.55 8.24 7.89 2gj5A1 VAL 15 HA 0.51 0.16 0.78 -0.75 4.13 4.83 2gj5A1 VAL 15 HB 0.14 -0.05 0.04 -0.04 2.12 2.21 2gj5A1 VAL 15 HG13 0.21 -0.03 -0.17 -0.04 0.97 0.94 2gj5A1 VAL 15 HG23 0.04 0.13 -0.13 -0.04 0.95 0.94 2gj5A1 ALA 16 H 0.13 0.22 -0.15 -0.55 8.40 8.05 2gj5A1 ALA 16 HA 0.11 0.14 0.46 -0.75 4.34 4.30 2gj5A1 ALA 16 HB3 0.04 -0.02 0.18 -0.04 1.41 1.56 2gj5A1 GLY 17 H 0.06 0.52 0.38 -0.55 8.43 8.85 2gj5A1 GLY 17 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 2gj5A1 GLY 17 HA3 -0.05 0.16 0.83 -0.51 4.01 4.43 2gj5A1 THR 18 H -0.12 0.07 0.21 -0.55 8.28 7.88 2gj5A1 THR 18 HA -0.06 0.18 0.63 -0.75 4.39 4.39 2gj5A1 THR 18 HB -0.13 -0.01 0.17 -0.04 4.32 4.31 2gj5A1 THR 18 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 2gj5A1 TRP 19 H 0.03 0.53 0.19 -0.55 7.97 8.18 2gj5A1 TRP 19 HA 0.10 0.18 0.60 -0.75 4.62 4.75 2gj5A1 TRP 19 HB2 -0.01 -0.08 -0.26 -0.04 3.23 2.84 2gj5A1 TRP 19 HB3 0.06 -0.09 -0.19 -0.04 3.23 2.96 2gj5A1 TRP 19 HD1 -0.02 -0.03 -0.28 -0.04 7.22 6.85 2gj5A1 TRP 19 HE1 0.01 0.51 -0.10 -0.04 10.20 10.57 2gj5A1 TRP 19 HE3 0.10 -0.07 -0.57 -0.04 7.59 7.00 2gj5A1 TRP 19 HZ2 0.02 0.03 -0.09 -0.04 7.44 7.35 2gj5A1 TRP 19 HZ3 0.07 -0.08 -0.38 -0.04 7.13 6.70 2gj5A1 TRP 19 HH2 -0.07 -0.14 -0.49 -0.04 7.19 6.45 2gj5A1 TYR 20 H 0.56 0.61 0.32 -0.55 8.29 9.23 2gj5A1 TYR 20 HA 0.18 0.28 0.97 -0.75 4.56 5.24 2gj5A1 TYR 20 HB2 0.13 0.01 0.05 -0.04 3.06 3.20 2gj5A1 TYR 20 HB3 0.09 -0.04 -0.09 -0.04 2.98 2.89 2gj5A1 TYR 20 HD2 0.02 0.07 -0.24 -0.04 7.15 6.96 2gj5A1 TYR 20 HE2 -0.02 0.13 -0.11 -0.04 6.85 6.82 2gj5A1 SER 21 H 0.30 0.26 0.10 -0.55 8.46 8.57 2gj5A1 SER 21 HA 0.17 0.11 0.69 -0.75 4.49 4.71 2gj5A1 SER 21 HB2 0.24 0.02 0.22 -0.04 3.95 4.40 2gj5A1 SER 21 HB3 0.14 0.09 0.07 -0.04 3.93 4.19 2gj5A1 LEU 22 H 0.16 0.41 0.25 -0.55 8.37 8.64 2gj5A1 LEU 22 HA 0.20 0.02 0.42 -0.75 4.35 4.24 2gj5A1 LEU 22 HB2 0.11 -0.00 0.14 -0.04 1.64 1.85 2gj5A1 LEU 22 HB3 0.04 0.09 0.21 -0.04 1.64 1.94 2gj5A1 LEU 22 HG 0.05 -0.02 -0.11 -0.04 1.64 1.53 2gj5A1 LEU 22 HD13 0.07 0.01 0.05 -0.04 0.93 1.01 2gj5A1 LEU 22 HD23 0.03 -0.01 0.08 -0.04 0.89 0.95 2gj5A1 ALA 23 H -0.05 0.31 0.23 -0.55 8.40 8.34 2gj5A1 ALA 23 HA 0.16 0.28 0.88 -0.75 4.34 4.90 2gj5A1 ALA 23 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.40 2gj5A1 MET 24 H 0.13 0.58 0.38 -0.55 8.47 9.02 2gj5A1 MET 24 HA 0.06 0.22 0.88 -0.75 4.52 4.93 2gj5A1 MET 24 HB2 0.05 0.03 0.09 -0.04 2.15 2.29 2gj5A1 MET 24 HB3 0.04 0.05 0.07 -0.04 2.03 2.14 2gj5A1 MET 24 HG2 0.36 -0.04 -0.24 -0.04 2.63 2.66 2gj5A1 MET 24 HG3 0.16 -0.09 -0.06 -0.04 2.56 2.54 2gj5A1 MET 24 HE3 -0.01 0.03 -0.12 -0.04 2.10 1.96 2gj5A1 ALA 25 H 0.12 0.69 0.47 -0.55 8.40 9.13 2gj5A1 ALA 25 HA 0.05 0.18 0.81 -0.75 4.34 4.63 2gj5A1 ALA 25 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 2gj5A1 ALA 26 H 0.01 0.53 0.39 -0.55 8.40 8.79 2gj5A1 ALA 26 HA 0.01 0.31 0.93 -0.75 4.34 4.84 2gj5A1 ALA 26 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2gj5A1 SER 27 H 0.03 0.47 0.40 -0.55 8.46 8.81 2gj5A1 SER 27 HA 0.08 0.31 0.88 -0.75 4.49 5.00 2gj5A1 SER 27 HB2 0.08 0.10 0.24 -0.04 3.95 4.33 2gj5A1 SER 27 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 2gj5A1 ASP 28 H 0.05 0.12 -0.13 -0.55 8.40 7.89 2gj5A1 ASP 28 HA 0.05 0.22 0.79 -0.75 4.63 4.93 2gj5A1 ASP 28 HB2 0.02 0.15 -0.16 -0.04 2.71 2.67 2gj5A1 ASP 28 HB3 0.02 -0.09 0.03 -0.04 2.70 2.63 2gj5A1 ILE 29 H 0.03 0.27 0.05 -0.55 8.25 8.06 2gj5A1 ILE 29 HA 0.03 0.11 0.24 -0.75 4.18 3.81 2gj5A1 ILE 29 HB 0.01 -0.08 0.10 -0.04 1.89 1.89 2gj5A1 ILE 29 HG12 0.02 -0.05 0.11 -0.04 1.49 1.53 2gj5A1 ILE 29 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 2gj5A1 ILE 29 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2gj5A1 ILE 29 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.82 2gj5A1 SER 30 H 0.01 0.12 -0.15 -0.55 8.46 7.89 2gj5A1 SER 30 HA 0.02 0.04 0.36 -0.75 4.49 4.15 2gj5A1 SER 30 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2gj5A1 SER 30 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2gj5A1 LEU 31 H 0.02 0.48 -0.49 -0.55 8.37 7.83 2gj5A1 LEU 31 HA 0.02 0.05 0.51 -0.75 4.35 4.17 2gj5A1 LEU 31 HB2 0.02 0.22 0.14 -0.04 1.64 1.99 2gj5A1 LEU 31 HB3 0.02 0.04 -0.08 -0.04 1.64 1.59 2gj5A1 LEU 31 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 2gj5A1 LEU 31 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2gj5A1 LEU 31 HD23 0.02 -0.00 0.05 -0.04 0.89 0.92 2gj5A1 LEU 32 H 0.02 0.40 -0.09 -0.55 8.37 8.16 2gj5A1 LEU 32 HA 0.02 0.19 0.61 -0.75 4.35 4.41 2gj5A1 LEU 32 HB2 0.03 -0.03 -0.10 -0.04 1.64 1.50 2gj5A1 LEU 32 HB3 0.04 0.05 -0.01 -0.04 1.64 1.67 2gj5A1 LEU 32 HG 0.02 -0.12 -0.44 -0.04 1.64 1.06 2gj5A1 LEU 32 HD13 0.04 0.00 -0.35 -0.04 0.93 0.59 2gj5A1 LEU 32 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 2gj5A1 ASP 33 H 0.02 -0.00 -0.18 -0.55 8.40 7.70 2gj5A1 ASP 33 HA 0.02 0.01 0.29 -0.75 4.63 4.19 2gj5A1 ASP 33 HB2 0.02 -0.01 0.14 -0.04 2.71 2.81 2gj5A1 ASP 33 HB3 0.02 -0.31 0.18 -0.04 2.70 2.56 2gj5A1 ALA 34 H 0.02 0.01 0.02 -0.55 8.40 7.91 2gj5A1 ALA 34 HA 0.01 0.21 0.61 -0.75 4.34 4.42 2gj5A1 ALA 34 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 2gj5A1 GLN 35 H -0.05 0.11 0.14 -0.55 8.47 8.13 2gj5A1 GLN 35 HA 0.02 0.19 0.41 -0.75 4.36 4.23 2gj5A1 GLN 35 HB2 -0.38 -0.05 0.05 -0.04 2.15 1.73 2gj5A1 GLN 35 HB3 -0.46 0.09 0.05 -0.04 2.02 1.66 2gj5A1 GLN 35 HG2 -0.15 0.12 0.02 -0.04 2.40 2.34 2gj5A1 GLN 35 HG3 -0.14 -0.12 0.10 -0.04 2.39 2.19 2gj5A1 GLN 35 HE21 -0.40 -0.07 -0.02 -0.04 6.97 6.43 2gj5A1 GLN 35 HE22 -0.26 0.11 -0.02 -0.04 7.69 7.48 2gj5A1 SER 36 H 0.08 -0.09 -0.23 -0.55 8.46 7.67 2gj5A1 SER 36 HA 0.24 0.38 0.80 -0.75 4.49 5.16 2gj5A1 SER 36 HB2 0.17 -0.02 0.16 -0.04 3.95 4.22 2gj5A1 SER 36 HB3 0.35 0.04 0.05 -0.04 3.93 4.32 2gj5A1 ALA 37 H 0.06 0.23 -0.63 -0.55 8.40 7.50 2gj5A1 ALA 37 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 2gj5A1 ALA 37 HB3 0.02 -0.02 -0.30 -0.04 1.41 1.08 2gj5A1 PRO 38 HA 0.02 0.08 0.39 -0.51 4.44 4.43 2gj5A1 PRO 38 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 2gj5A1 PRO 38 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2gj5A1 PRO 38 HG2 0.02 -0.06 0.17 -0.04 2.03 2.12 2gj5A1 PRO 38 HG3 0.02 -0.03 0.05 -0.04 2.03 2.03 2gj5A1 PRO 38 HD2 0.02 0.26 0.28 -0.04 3.68 4.20 2gj5A1 PRO 38 HD3 0.03 0.06 0.20 -0.04 3.65 3.90 2gj5A1 LEU 39 H 0.01 0.34 -0.07 -0.55 8.37 8.11 2gj5A1 LEU 39 HA 0.00 0.18 0.81 -0.75 4.35 4.59 2gj5A1 LEU 39 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 2gj5A1 LEU 39 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2gj5A1 LEU 39 HG 0.02 -0.07 -0.12 -0.04 1.64 1.42 2gj5A1 LEU 39 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 2gj5A1 LEU 39 HD23 0.02 0.04 -0.17 -0.04 0.89 0.73 2gj5A1 ARG 40 H -0.02 0.48 -0.52 -0.55 8.46 7.86 2gj5A1 ARG 40 HA -0.12 0.03 0.48 -0.75 4.34 3.97 2gj5A1 ARG 40 HB2 -0.01 -0.08 -0.05 -0.04 1.90 1.72 2gj5A1 ARG 40 HB3 -0.01 0.12 0.04 -0.04 1.80 1.91 2gj5A1 ARG 40 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2gj5A1 ARG 40 HG3 -0.25 -0.05 -0.09 -0.04 1.67 1.25 2gj5A1 ARG 40 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.03 2gj5A1 ARG 40 HD3 0.04 0.10 -0.08 -0.04 3.22 3.23 2gj5A1 VAL 41 H -0.18 0.41 0.03 -0.55 8.24 7.95 2gj5A1 VAL 41 HA -0.24 0.30 1.02 -0.75 4.13 4.45 2gj5A1 VAL 41 HB -0.04 -0.07 -0.14 -0.04 2.12 1.83 2gj5A1 VAL 41 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.59 2gj5A1 VAL 41 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2gj5A1 TYR 42 H -0.03 0.64 0.32 -0.55 8.29 8.67 2gj5A1 TYR 42 HA -0.15 0.15 0.91 -0.75 4.56 4.71 2gj5A1 TYR 42 HB2 -0.17 -0.14 0.18 -0.04 3.06 2.89 2gj5A1 TYR 42 HB3 -0.39 0.05 0.01 -0.04 2.98 2.61 2gj5A1 TYR 42 HD2 -0.65 0.01 -0.11 -0.04 7.15 6.36 2gj5A1 TYR 42 HE2 -0.39 0.00 -0.14 -0.04 6.85 6.28 2gj5A1 VAL 43 H 0.09 0.14 0.09 -0.55 8.24 8.01 2gj5A1 VAL 43 HA 0.03 0.07 0.65 -0.75 4.13 4.13 2gj5A1 VAL 43 HB 0.12 -0.03 -0.11 -0.04 2.12 2.06 2gj5A1 VAL 43 HG13 0.02 0.02 -0.27 -0.04 0.97 0.70 2gj5A1 VAL 43 HG23 0.06 0.00 -0.15 -0.04 0.95 0.82 2gj5A1 GLU 44 H 0.01 0.80 0.54 -0.55 8.60 9.40 2gj5A1 GLU 44 HA -0.06 0.23 0.95 -0.75 4.29 4.66 2gj5A1 GLU 44 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.02 2gj5A1 GLU 44 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 2gj5A1 GLU 44 HG2 0.01 -0.04 -0.16 -0.04 2.34 2.11 2gj5A1 GLU 44 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.07 2gj5A1 GLU 45 H 0.02 0.38 0.38 -0.55 8.60 8.83 2gj5A1 GLU 45 HA 0.11 0.32 0.71 -0.75 4.29 4.68 2gj5A1 GLU 45 HB2 -0.00 0.06 -0.30 -0.04 2.09 1.81 2gj5A1 GLU 45 HB3 0.00 -0.12 -0.08 -0.04 1.99 1.76 2gj5A1 GLU 45 HG2 0.03 0.01 -0.32 -0.04 2.34 2.02 2gj5A1 GLU 45 HG3 0.02 -0.05 -0.22 -0.04 2.34 2.05 2gj5A1 LEU 46 H 0.18 0.80 0.30 -0.55 8.37 9.11 2gj5A1 LEU 46 HA -0.02 0.16 1.02 -0.75 4.35 4.77 2gj5A1 LEU 46 HB2 0.26 0.30 0.12 -0.04 1.64 2.28 2gj5A1 LEU 46 HB3 -0.01 -0.05 -0.09 -0.04 1.64 1.44 2gj5A1 LEU 46 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 2gj5A1 LEU 46 HD13 -0.37 0.00 -0.13 -0.04 0.93 0.38 2gj5A1 LEU 46 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2gj5A1 LYS 47 H -0.04 0.90 0.22 -0.55 8.42 8.95 2gj5A1 LYS 47 HA 0.00 0.23 1.04 -0.75 4.32 4.84 2gj5A1 LYS 47 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.86 2gj5A1 LYS 47 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 2gj5A1 LYS 47 HG2 -0.00 0.05 -0.14 -0.04 1.46 1.33 2gj5A1 LYS 47 HG3 -0.00 -0.02 -0.37 -0.04 1.46 1.02 2gj5A1 LYS 47 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.48 2gj5A1 LYS 47 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.55 2gj5A1 LYS 47 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 2gj5A1 LYS 47 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.82 2gj5A1 PRO 48 HA -0.04 0.11 0.76 -0.51 4.44 4.77 2gj5A1 PRO 48 HB2 0.01 0.04 -0.11 -0.04 2.28 2.19 2gj5A1 PRO 48 HB3 -0.03 0.03 -0.07 -0.04 2.02 1.92 2gj5A1 PRO 48 HG2 0.01 -0.02 0.15 -0.04 2.03 2.14 2gj5A1 PRO 48 HG3 0.03 0.14 0.06 -0.04 2.03 2.22 2gj5A1 PRO 48 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 2gj5A1 PRO 48 HD3 0.01 0.16 -0.25 -0.04 3.65 3.53 2gj5A1 THR 49 H 0.00 0.19 -0.00 -0.55 8.28 7.92 2gj5A1 THR 49 HA 0.00 0.16 0.42 -0.75 4.39 4.23 2gj5A1 THR 49 HB 0.01 0.03 0.11 -0.04 4.32 4.44 2gj5A1 THR 49 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2gj5A1 PRO 50 HA 0.01 0.15 0.46 -0.51 4.44 4.55 2gj5A1 PRO 50 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2gj5A1 PRO 50 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2gj5A1 PRO 50 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 2gj5A1 PRO 50 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 2gj5A1 PRO 50 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2gj5A1 PRO 50 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 2gj5A1 GLU 51 H 0.02 0.04 -0.25 -0.55 8.60 7.86 2gj5A1 GLU 51 HA 0.02 0.11 0.38 -0.75 4.29 4.05 2gj5A1 GLU 51 HB2 0.02 -0.11 -0.03 -0.04 2.09 1.94 2gj5A1 GLU 51 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 2gj5A1 GLU 51 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 2gj5A1 GLU 51 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 2gj5A1 GLY 52 H 0.04 0.38 -0.63 -0.55 8.43 7.67 2gj5A1 GLY 52 HA2 0.07 0.05 0.24 -0.51 4.01 3.87 2gj5A1 GLY 52 HA3 0.06 0.18 0.81 -0.51 4.01 4.55 2gj5A1 ASP 53 H 0.06 -0.08 -0.15 -0.55 8.40 7.68 2gj5A1 ASP 53 HA 0.20 0.12 0.61 -0.75 4.63 4.80 2gj5A1 ASP 53 HB2 0.04 -0.08 0.03 -0.04 2.71 2.65 2gj5A1 ASP 53 HB3 0.06 0.05 0.10 -0.04 2.70 2.87 2gj5A1 LEU 54 H 0.01 0.55 0.21 -0.55 8.37 8.59 2gj5A1 LEU 54 HA -0.10 0.10 0.88 -0.75 4.35 4.47 2gj5A1 LEU 54 HB2 -0.55 0.08 -0.29 -0.04 1.64 0.85 2gj5A1 LEU 54 HB3 -0.48 -0.01 0.04 -0.04 1.64 1.15 2gj5A1 LEU 54 HG -0.28 -0.01 -0.44 -0.04 1.64 0.88 2gj5A1 LEU 54 HD13 -0.18 -0.00 -0.26 -0.04 0.93 0.44 2gj5A1 LEU 54 HD23 -0.67 -0.01 -0.18 -0.04 0.89 -0.01 2gj5A1 GLU 55 H -0.06 0.95 0.25 -0.55 8.60 9.19 2gj5A1 GLU 55 HA -0.05 0.10 0.85 -0.75 4.29 4.44 2gj5A1 GLU 55 HB2 -0.03 0.14 0.26 -0.04 2.09 2.42 2gj5A1 GLU 55 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.85 2gj5A1 GLU 55 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2gj5A1 GLU 55 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 2gj5A1 ILE 56 H -0.06 1.24 0.47 -0.55 8.25 9.35 2gj5A1 ILE 56 HA -0.08 0.25 1.16 -0.75 4.18 4.74 2gj5A1 ILE 56 HB -0.08 -0.12 0.08 -0.04 1.89 1.73 2gj5A1 ILE 56 HG12 -0.13 0.04 -0.20 -0.04 1.49 1.16 2gj5A1 ILE 56 HG13 -0.19 -0.03 -0.18 -0.04 1.21 0.78 2gj5A1 ILE 56 HG23 -0.12 0.01 -0.21 -0.04 0.93 0.56 2gj5A1 ILE 56 HD13 -0.24 0.04 -0.39 -0.04 0.88 0.25 2gj5A1 LEU 57 H -0.03 0.68 0.33 -0.55 8.37 8.81 2gj5A1 LEU 57 HA -0.02 0.27 1.04 -0.75 4.35 4.88 2gj5A1 LEU 57 HB2 -0.01 0.05 0.22 -0.04 1.64 1.85 2gj5A1 LEU 57 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 2gj5A1 LEU 57 HG -0.01 -0.01 -0.05 -0.04 1.64 1.52 2gj5A1 LEU 57 HD13 -0.01 0.04 0.01 -0.04 0.93 0.93 2gj5A1 LEU 57 HD23 -0.02 0.01 -0.26 -0.04 0.89 0.57 2gj5A1 LEU 58 H -0.01 0.66 0.38 -0.55 8.37 8.85 2gj5A1 LEU 58 HA 0.01 0.10 0.98 -0.75 4.35 4.69 2gj5A1 LEU 58 HB2 0.01 0.10 -0.04 -0.04 1.64 1.68 2gj5A1 LEU 58 HB3 -0.01 -0.06 -0.31 -0.04 1.64 1.21 2gj5A1 LEU 58 HG -0.01 0.02 -0.15 -0.04 1.64 1.45 2gj5A1 LEU 58 HD13 0.00 -0.01 -0.40 -0.04 0.93 0.48 2gj5A1 LEU 58 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 2gj5A1 GLN 59 H 0.08 0.79 0.43 -0.55 8.47 9.22 2gj5A1 GLN 59 HA 0.06 0.31 1.14 -0.75 4.36 5.12 2gj5A1 GLN 59 HB2 0.18 -0.05 0.14 -0.04 2.15 2.38 2gj5A1 GLN 59 HB3 0.11 -0.01 -0.00 -0.04 2.02 2.08 2gj5A1 GLN 59 HG2 0.03 0.04 -0.14 -0.04 2.40 2.28 2gj5A1 GLN 59 HG3 0.03 0.01 -0.22 -0.04 2.39 2.16 2gj5A1 GLN 59 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2gj5A1 GLN 59 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 2gj5A1 LYS 60 H 0.07 0.76 0.36 -0.55 8.42 9.06 2gj5A1 LYS 60 HA 0.12 0.30 0.91 -0.75 4.32 4.90 2gj5A1 LYS 60 HB2 0.03 -0.02 -0.16 -0.04 1.87 1.68 2gj5A1 LYS 60 HB3 0.03 -0.07 -0.00 -0.04 1.79 1.70 2gj5A1 LYS 60 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.24 2gj5A1 LYS 60 HG3 0.07 -0.05 -0.41 -0.04 1.46 1.02 2gj5A1 LYS 60 HD2 0.04 0.17 0.12 -0.04 1.69 1.97 2gj5A1 LYS 60 HD3 0.01 -0.02 -0.20 -0.04 1.68 1.43 2gj5A1 LYS 60 HE2 0.15 -0.05 -0.03 -0.04 2.99 3.01 2gj5A1 LYS 60 HE3 0.06 0.20 -0.15 -0.04 2.99 3.05 2gj5A1 TRP 61 H 0.32 0.43 0.13 -0.55 7.97 8.30 2gj5A1 TRP 61 HA 0.05 0.12 0.82 -0.75 4.62 4.85 2gj5A1 TRP 61 HB2 0.12 -0.01 0.02 -0.04 3.23 3.31 2gj5A1 TRP 61 HB3 0.07 0.28 0.04 -0.04 3.23 3.58 2gj5A1 TRP 61 HD1 0.04 -0.09 -0.24 -0.04 7.22 6.88 2gj5A1 TRP 61 HE1 0.03 -0.01 -0.12 -0.04 10.20 10.06 2gj5A1 TRP 61 HE3 0.04 -0.01 -0.23 -0.04 7.59 7.35 2gj5A1 TRP 61 HZ2 0.02 -0.01 -0.23 -0.04 7.44 7.18 2gj5A1 TRP 61 HZ3 0.01 -0.03 -0.13 -0.04 7.13 6.93 2gj5A1 TRP 61 HH2 0.01 -0.01 -0.11 -0.04 7.19 7.04 2gj5A1 GLU 62 H -0.19 0.27 0.25 -0.55 8.60 8.38 2gj5A1 GLU 62 HA -0.01 0.14 0.78 -0.75 4.29 4.45 2gj5A1 GLU 62 HB2 -0.11 -0.03 0.04 -0.04 2.09 1.95 2gj5A1 GLU 62 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 2gj5A1 GLU 62 HG2 0.00 0.07 -0.12 -0.04 2.34 2.24 2gj5A1 GLU 62 HG3 -0.01 0.00 -0.25 -0.04 2.34 2.05 2gj5A1 ASN 63 H -0.04 0.11 0.13 -0.55 8.53 8.19 2gj5A1 ASN 63 HA -0.04 0.02 0.32 -0.75 4.76 4.30 2gj5A1 ASN 63 HB2 -0.21 0.20 0.19 -0.04 2.88 3.02 2gj5A1 ASN 63 HB3 -0.10 -0.05 0.17 -0.04 2.79 2.77 2gj5A1 ASN 63 HD21 -0.07 0.00 -0.11 -0.04 7.03 6.81 2gj5A1 ASN 63 HD22 -0.14 0.11 -0.22 -0.04 7.74 7.45 2gj5A1 GLY 64 H -0.17 0.11 0.12 -0.55 8.43 7.94 2gj5A1 GLY 64 HA2 0.07 0.21 0.79 -0.51 4.01 4.58 2gj5A1 GLY 64 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 2gj5A1 GLU 65 H -0.92 0.55 -0.23 -0.55 8.60 7.45 2gj5A1 GLU 65 HA -1.10 0.10 0.53 -0.75 4.29 3.07 2gj5A1 GLU 65 HB2 -0.29 -0.01 0.05 -0.04 2.09 1.79 2gj5A1 GLU 65 HB3 -0.27 0.07 -0.16 -0.04 1.99 1.59 2gj5A1 GLU 65 HG2 -0.28 -0.15 -0.11 -0.04 2.34 1.75 2gj5A1 GLU 65 HG3 -0.32 0.07 -0.29 -0.04 2.34 1.75 2gj5A1 CYS 66 H -0.37 0.13 0.08 -0.55 8.50 7.79 2gj5A1 CYS 66 HA -0.07 0.14 0.57 -0.75 4.58 4.47 2gj5A1 CYS 66 HB2 0.34 0.05 -0.05 -0.04 2.97 3.26 2gj5A1 CYS 66 HB3 0.05 -0.04 0.09 -0.04 2.97 3.02 2gj5A1 ALA 67 H -0.07 0.80 0.45 -0.55 8.40 9.03 2gj5A1 ALA 67 HA -0.07 0.10 0.88 -0.75 4.34 4.49 2gj5A1 ALA 67 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 2gj5A1 GLN 68 H -0.03 0.13 0.21 -0.55 8.47 8.24 2gj5A1 GLN 68 HA 0.00 0.23 0.85 -0.75 4.36 4.69 2gj5A1 GLN 68 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.20 2gj5A1 GLN 68 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2gj5A1 GLN 68 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 2gj5A1 GLN 68 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 2gj5A1 GLN 68 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.75 2gj5A1 GLN 68 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 2gj5A1 LYS 69 H 0.00 0.83 0.41 -0.55 8.42 9.10 2gj5A1 LYS 69 HA -0.01 0.15 0.94 -0.75 4.32 4.65 2gj5A1 LYS 69 HB2 0.00 0.03 -0.09 -0.04 1.87 1.77 2gj5A1 LYS 69 HB3 -0.01 -0.02 -0.17 -0.04 1.79 1.55 2gj5A1 LYS 69 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.17 2gj5A1 LYS 69 HG3 -0.00 0.01 -0.15 -0.04 1.46 1.28 2gj5A1 LYS 69 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 2gj5A1 LYS 69 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 2gj5A1 LYS 69 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2gj5A1 LYS 69 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2gj5A1 LYS 70 H -0.01 0.21 0.11 -0.55 8.42 8.18 2gj5A1 LYS 70 HA -0.02 0.30 1.08 -0.75 4.32 4.93 2gj5A1 LYS 70 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 2gj5A1 LYS 70 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.87 2gj5A1 LYS 70 HG2 -0.02 -0.03 -0.17 -0.04 1.46 1.21 2gj5A1 LYS 70 HG3 -0.02 0.05 -0.04 -0.04 1.46 1.41 2gj5A1 LYS 70 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 2gj5A1 LYS 70 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2gj5A1 LYS 70 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2gj5A1 LYS 70 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 2gj5A1 ILE 71 H -0.03 0.84 0.31 -0.55 8.25 8.82 2gj5A1 ILE 71 HA -0.02 0.19 1.02 -0.75 4.18 4.61 2gj5A1 ILE 71 HB -0.04 0.03 0.03 -0.04 1.89 1.87 2gj5A1 ILE 71 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 2gj5A1 ILE 71 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 2gj5A1 ILE 71 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 2gj5A1 ILE 71 HD13 -0.01 -0.03 -0.50 -0.04 0.88 0.30 2gj5A1 ILE 72 H -0.02 0.22 0.17 -0.55 8.25 8.08 2gj5A1 ILE 72 HA -0.03 0.22 1.06 -0.75 4.18 4.67 2gj5A1 ILE 72 HB -0.01 0.01 -0.05 -0.04 1.89 1.80 2gj5A1 ILE 72 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.35 2gj5A1 ILE 72 HG13 0.01 -0.03 -0.34 -0.04 1.21 0.80 2gj5A1 ILE 72 HG23 -0.00 0.00 0.09 -0.04 0.93 0.98 2gj5A1 ILE 72 HD13 0.00 0.02 -0.23 -0.04 0.88 0.63 2gj5A1 ALA 73 H -0.05 0.94 0.28 -0.55 8.40 9.02 2gj5A1 ALA 73 HA 0.03 0.11 0.66 -0.75 4.34 4.39 2gj5A1 ALA 73 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 2gj5A1 GLU 74 H 0.07 0.72 0.24 -0.55 8.60 9.09 2gj5A1 GLU 74 HA 0.11 -0.04 0.67 -0.75 4.29 4.27 2gj5A1 GLU 74 HB2 0.04 0.09 0.22 -0.04 2.09 2.40 2gj5A1 GLU 74 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 2gj5A1 GLU 74 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 2gj5A1 GLU 74 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 2gj5A1 LYS 75 H 0.11 0.02 0.16 -0.55 8.42 8.16 2gj5A1 LYS 75 HA -0.25 0.15 0.51 -0.75 4.32 3.96 2gj5A1 LYS 75 HB2 -0.10 0.09 0.07 -0.04 1.87 1.89 2gj5A1 LYS 75 HB3 0.14 0.17 -0.04 -0.04 1.79 2.02 2gj5A1 LYS 75 HG2 0.03 -0.15 -0.04 -0.04 1.46 1.26 2gj5A1 LYS 75 HG3 -0.02 -0.00 -0.31 -0.04 1.46 1.09 2gj5A1 LYS 75 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.64 2gj5A1 LYS 75 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 2gj5A1 LYS 75 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 2gj5A1 LYS 75 HE3 -0.00 -0.06 -0.08 -0.04 2.99 2.81 2gj5A1 THR 76 H -0.35 0.34 0.21 -0.55 8.28 7.93 2gj5A1 THR 76 HA -0.07 0.18 0.80 -0.75 4.39 4.53 2gj5A1 THR 76 HB -0.08 -0.15 0.16 -0.04 4.32 4.21 2gj5A1 THR 76 HG23 -0.08 0.03 -0.22 -0.04 1.22 0.91 2gj5A1 LYS 77 H -0.06 0.14 0.13 -0.55 8.42 8.08 2gj5A1 LYS 77 HA -0.05 0.13 0.45 -0.75 4.32 4.09 2gj5A1 LYS 77 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 2gj5A1 LYS 77 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 2gj5A1 LYS 77 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 2gj5A1 LYS 77 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 2gj5A1 LYS 77 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 2gj5A1 LYS 77 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2gj5A1 LYS 77 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2gj5A1 LYS 77 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2gj5A1 ILE 78 H -0.11 0.02 -0.31 -0.55 8.25 7.30 2gj5A1 ILE 78 HA -0.06 0.23 0.84 -0.75 4.18 4.44 2gj5A1 ILE 78 HB -0.10 -0.01 0.17 -0.04 1.89 1.91 2gj5A1 ILE 78 HG12 -0.03 0.07 -0.04 -0.04 1.49 1.45 2gj5A1 ILE 78 HG13 -0.05 -0.11 -0.11 -0.04 1.21 0.90 2gj5A1 ILE 78 HG23 -0.04 -0.07 -0.04 -0.04 0.93 0.74 2gj5A1 ILE 78 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 2gj5A1 PRO 79 HA -0.12 0.12 0.37 -0.51 4.44 4.30 2gj5A1 PRO 79 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 2gj5A1 PRO 79 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 2gj5A1 PRO 79 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2gj5A1 PRO 79 HG3 -0.00 0.03 0.12 -0.04 2.03 2.13 2gj5A1 PRO 79 HD2 -0.04 0.05 0.35 -0.04 3.68 4.00 2gj5A1 PRO 79 HD3 -0.04 0.27 0.21 -0.04 3.65 4.04 2gj5A1 ALA 80 H -0.07 -0.01 -0.53 -0.55 8.40 7.24 2gj5A1 ALA 80 HA 0.15 0.21 0.95 -0.75 4.34 4.90 2gj5A1 ALA 80 HB3 0.05 0.02 0.13 -0.04 1.41 1.56 2gj5A1 VAL 81 H -0.27 0.60 0.08 -0.55 8.24 8.10 2gj5A1 VAL 81 HA 0.04 0.32 1.22 -0.75 4.13 4.97 2gj5A1 VAL 81 HB -0.12 -0.09 0.14 -0.04 2.12 2.02 2gj5A1 VAL 81 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 2gj5A1 VAL 81 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 2gj5A1 PHE 82 H 0.18 0.68 0.45 -0.55 8.34 9.10 2gj5A1 PHE 82 HA -0.01 0.31 0.90 -0.75 4.62 5.07 2gj5A1 PHE 82 HB2 -0.03 -0.07 -0.05 -0.04 3.15 2.95 2gj5A1 PHE 82 HB3 -0.02 -0.06 -0.25 -0.04 3.06 2.68 2gj5A1 PHE 82 HD2 -0.02 0.02 -0.43 -0.04 7.28 6.81 2gj5A1 PHE 82 HE2 -0.01 0.09 -0.14 -0.04 7.38 7.28 2gj5A1 PHE 82 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 2gj5A1 LYS 83 H 0.13 0.67 0.23 -0.55 8.42 8.89 2gj5A1 LYS 83 HA 0.06 0.29 1.07 -0.75 4.32 4.98 2gj5A1 LYS 83 HB2 0.02 -0.01 -0.14 -0.04 1.87 1.69 2gj5A1 LYS 83 HB3 0.03 -0.01 0.11 -0.04 1.79 1.87 2gj5A1 LYS 83 HG2 0.02 0.01 -0.28 -0.04 1.46 1.17 2gj5A1 LYS 83 HG3 0.02 0.01 -0.06 -0.04 1.46 1.40 2gj5A1 LYS 83 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2gj5A1 LYS 83 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2gj5A1 LYS 83 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 2gj5A1 LYS 83 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2gj5A1 ILE 84 H 0.04 0.56 0.29 -0.55 8.25 8.59 2gj5A1 ILE 84 HA 0.02 0.19 0.96 -0.75 4.18 4.59 2gj5A1 ILE 84 HB 0.00 0.02 -0.03 -0.04 1.89 1.84 2gj5A1 ILE 84 HG12 0.03 0.23 0.19 -0.04 1.49 1.90 2gj5A1 ILE 84 HG13 0.02 -0.07 0.02 -0.04 1.21 1.13 2gj5A1 ILE 84 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 2gj5A1 ILE 84 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 2gj5A1 ASP 85 H 0.01 0.22 0.25 -0.55 8.40 8.34 2gj5A1 ASP 85 HA 0.01 0.11 0.59 -0.75 4.63 4.58 2gj5A1 ASP 85 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 2gj5A1 ASP 85 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2gj5A1 ALA 86 H 0.01 0.44 0.40 -0.55 8.40 8.70 2gj5A1 ALA 86 HA 0.01 0.16 0.86 -0.75 4.34 4.62 2gj5A1 ALA 86 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2gj5A1 LEU 87 H 0.01 0.12 0.14 -0.55 8.37 8.10 2gj5A1 LEU 87 HA 0.00 0.05 0.35 -0.75 4.35 4.00 2gj5A1 LEU 87 HB2 0.00 0.01 0.13 -0.04 1.64 1.75 2gj5A1 LEU 87 HB3 0.01 -0.04 0.09 -0.04 1.64 1.65 2gj5A1 LEU 87 HG 0.01 0.01 -0.23 -0.04 1.64 1.38 2gj5A1 LEU 87 HD13 0.00 0.01 0.09 -0.04 0.93 0.99 2gj5A1 LEU 87 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2gj5A1 ASN 88 H 0.01 -0.04 -0.60 -0.55 8.53 7.35 2gj5A1 ASN 88 HA 0.01 0.21 0.79 -0.75 4.76 5.01 2gj5A1 ASN 88 HB2 0.01 -0.03 -0.13 -0.04 2.88 2.69 2gj5A1 ASN 88 HB3 0.01 -0.04 0.07 -0.04 2.79 2.80 2gj5A1 ASN 88 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 2gj5A1 ASN 88 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 2gj5A1 GLU 89 H 0.01 0.16 0.11 -0.55 8.60 8.34 2gj5A1 GLU 89 HA 0.01 0.20 0.86 -0.75 4.29 4.61 2gj5A1 GLU 89 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2gj5A1 GLU 89 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 2gj5A1 GLU 89 HG2 0.01 -0.04 0.19 -0.04 2.34 2.46 2gj5A1 GLU 89 HG3 0.01 -0.09 0.26 -0.04 2.34 2.48 2gj5A1 ASN 90 H 0.02 0.39 0.26 -0.55 8.53 8.66 2gj5A1 ASN 90 HA 0.03 0.19 1.15 -0.75 4.76 5.38 2gj5A1 ASN 90 HB2 0.02 0.02 0.15 -0.04 2.88 3.03 2gj5A1 ASN 90 HB3 0.03 0.06 -0.03 -0.04 2.79 2.81 2gj5A1 ASN 90 HD21 0.02 -0.05 -0.14 -0.04 7.03 6.82 2gj5A1 ASN 90 HD22 0.03 0.05 -0.16 -0.04 7.74 7.62 2gj5A1 LYS 91 H 0.04 0.48 0.34 -0.55 8.42 8.73 2gj5A1 LYS 91 HA 0.05 0.30 1.08 -0.75 4.32 5.00 2gj5A1 LYS 91 HB2 0.04 -0.05 0.09 -0.04 1.87 1.91 2gj5A1 LYS 91 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 2gj5A1 LYS 91 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 2gj5A1 LYS 91 HG3 0.02 -0.06 -0.10 -0.04 1.46 1.28 2gj5A1 LYS 91 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2gj5A1 LYS 91 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2gj5A1 LYS 91 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2gj5A1 LYS 91 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2gj5A1 VAL 92 H 0.11 0.71 0.40 -0.55 8.24 8.92 2gj5A1 VAL 92 HA 0.13 0.31 1.11 -0.75 4.13 4.92 2gj5A1 VAL 92 HB 0.12 -0.09 0.05 -0.04 2.12 2.17 2gj5A1 VAL 92 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.69 2gj5A1 VAL 92 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2gj5A1 LEU 93 H 0.17 0.64 0.35 -0.55 8.37 8.99 2gj5A1 LEU 93 HA 0.14 0.35 1.20 -0.75 4.35 5.28 2gj5A1 LEU 93 HB2 0.09 -0.07 0.06 -0.04 1.64 1.68 2gj5A1 LEU 93 HB3 0.07 0.01 -0.07 -0.04 1.64 1.61 2gj5A1 LEU 93 HG 0.05 0.03 -0.19 -0.04 1.64 1.50 2gj5A1 LEU 93 HD13 0.07 -0.05 -0.32 -0.04 0.93 0.59 2gj5A1 LEU 93 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2gj5A1 VAL 94 H 0.14 0.70 0.32 -0.55 8.24 8.85 2gj5A1 VAL 94 HA 0.11 0.15 0.93 -0.75 4.13 4.56 2gj5A1 VAL 94 HB 0.10 -0.03 0.24 -0.04 2.12 2.38 2gj5A1 VAL 94 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2gj5A1 VAL 94 HG23 0.09 0.04 -0.05 -0.04 0.95 0.98 2gj5A1 LEU 95 H 0.07 0.51 0.31 -0.55 8.37 8.72 2gj5A1 LEU 95 HA 0.04 0.07 0.51 -0.75 4.35 4.22 2gj5A1 LEU 95 HB2 0.07 -0.01 0.00 -0.04 1.64 1.65 2gj5A1 LEU 95 HB3 0.05 0.05 -0.07 -0.04 1.64 1.62 2gj5A1 LEU 95 HG 0.03 -0.08 -0.27 -0.04 1.64 1.29 2gj5A1 LEU 95 HD13 0.06 -0.06 -0.26 -0.04 0.93 0.63 2gj5A1 LEU 95 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.72 2gj5A1 ASP 96 H 0.02 0.35 0.22 -0.55 8.40 8.44 2gj5A1 ASP 96 HA -0.02 0.07 0.43 -0.75 4.63 4.36 2gj5A1 ASP 96 HB2 0.06 0.34 -0.11 -0.04 2.71 2.96 2gj5A1 ASP 96 HB3 0.14 -0.09 -0.15 -0.04 2.70 2.57 2gj5A1 THR 97 H -0.19 0.34 0.17 -0.55 8.28 8.06 2gj5A1 THR 97 HA -0.76 0.10 0.53 -0.75 4.39 3.50 2gj5A1 THR 97 HB -0.32 0.09 -0.02 -0.04 4.32 4.03 2gj5A1 THR 97 HG23 -0.62 0.00 -0.15 -0.04 1.22 0.42 2gj5A1 ASP 98 H -0.73 0.33 0.24 -0.55 8.40 7.69 2gj5A1 ASP 98 HA -0.15 0.27 0.90 -0.75 4.63 4.90 2gj5A1 ASP 98 HB2 0.06 0.08 0.22 -0.04 2.71 3.03 2gj5A1 ASP 98 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2gj5A1 TYR 99 H -0.35 0.11 -0.14 -0.55 8.29 7.36 2gj5A1 TYR 99 HA 0.23 0.11 0.33 -0.75 4.56 4.47 2gj5A1 TYR 99 HB2 0.04 0.09 0.03 -0.04 3.06 3.18 2gj5A1 TYR 99 HB3 0.07 0.19 0.06 -0.04 2.98 3.26 2gj5A1 TYR 99 HD2 0.07 0.14 -0.32 -0.04 7.15 7.00 2gj5A1 TYR 99 HE2 0.03 0.03 -0.15 -0.04 6.85 6.72 2gj5A1 LYS 100 H 0.14 0.60 -0.04 -0.55 8.42 8.57 2gj5A1 LYS 100 HA 0.01 0.26 0.73 -0.75 4.32 4.56 2gj5A1 LYS 100 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 2gj5A1 LYS 100 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 2gj5A1 LYS 100 HG2 0.10 0.19 0.19 -0.04 1.46 1.89 2gj5A1 LYS 100 HG3 0.08 -0.09 -0.04 -0.04 1.46 1.37 2gj5A1 LYS 100 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2gj5A1 LYS 100 HD3 0.06 0.04 0.07 -0.04 1.68 1.81 2gj5A1 LYS 100 HE2 0.07 -0.06 0.01 -0.04 2.99 2.98 2gj5A1 LYS 100 HE3 0.06 -0.00 0.03 -0.04 2.99 3.03 2gj5A1 LYS 101 H 0.12 -0.06 -0.05 -0.55 8.42 7.87 2gj5A1 LYS 101 HA 0.07 0.29 1.17 -0.75 4.32 5.10 2gj5A1 LYS 101 HB2 0.30 -0.06 0.10 -0.04 1.87 2.17 2gj5A1 LYS 101 HB3 0.19 -0.04 0.04 -0.04 1.79 1.94 2gj5A1 LYS 101 HG2 0.07 0.12 -0.15 -0.04 1.46 1.46 2gj5A1 LYS 101 HG3 0.11 -0.01 -0.07 -0.04 1.46 1.45 2gj5A1 LYS 101 HD2 0.07 -0.02 0.00 -0.04 1.69 1.71 2gj5A1 LYS 101 HD3 0.07 0.04 -0.01 -0.04 1.68 1.73 2gj5A1 LYS 101 HE2 0.12 0.04 0.00 -0.04 2.99 3.12 2gj5A1 LYS 101 HE3 0.19 -0.04 -0.01 -0.04 2.99 3.09 2gj5A1 TYR 102 H 0.12 -0.03 0.13 -0.55 8.29 7.96 2gj5A1 TYR 102 HA 0.64 0.34 0.92 -0.75 4.56 5.71 2gj5A1 TYR 102 HB2 0.11 0.15 0.16 -0.04 3.06 3.43 2gj5A1 TYR 102 HB3 0.14 -0.08 -0.14 -0.04 2.98 2.86 2gj5A1 TYR 102 HD2 0.06 0.00 -0.14 -0.04 7.15 7.02 2gj5A1 TYR 102 HE2 0.03 0.05 -0.15 -0.04 6.85 6.74 2gj5A1 LEU 103 H 0.10 0.69 0.34 -0.55 8.37 8.95 2gj5A1 LEU 103 HA -0.32 0.12 0.87 -0.75 4.35 4.26 2gj5A1 LEU 103 HB2 -0.95 0.04 -0.16 -0.04 1.64 0.53 2gj5A1 LEU 103 HB3 -1.28 -0.01 -0.02 -0.04 1.64 0.29 2gj5A1 LEU 103 HG -0.28 0.05 0.02 -0.04 1.64 1.38 2gj5A1 LEU 103 HD13 -0.49 0.01 -0.10 -0.04 0.93 0.31 2gj5A1 LEU 103 HD23 -0.23 -0.01 -0.45 -0.04 0.89 0.16 2gj5A1 LEU 104 H -0.02 0.71 0.41 -0.55 8.37 8.93 2gj5A1 LEU 104 HA -0.01 0.36 1.17 -0.75 4.35 5.11 2gj5A1 LEU 104 HB2 0.11 -0.11 0.17 -0.04 1.64 1.77 2gj5A1 LEU 104 HB3 0.17 0.08 0.08 -0.04 1.64 1.93 2gj5A1 LEU 104 HG 0.35 -0.09 -0.12 -0.04 1.64 1.75 2gj5A1 LEU 104 HD13 0.18 -0.00 -0.18 -0.04 0.93 0.89 2gj5A1 LEU 104 HD23 0.19 0.02 -0.06 -0.04 0.89 1.01 2gj5A1 PHE 105 H -0.24 0.47 0.42 -0.55 8.34 8.44 2gj5A1 PHE 105 HA -0.01 0.19 1.07 -0.75 4.62 5.12 2gj5A1 PHE 105 HB2 -0.05 0.06 -0.01 -0.04 3.15 3.11 2gj5A1 PHE 105 HB3 -0.13 -0.05 -0.24 -0.04 3.06 2.60 2gj5A1 PHE 105 HD2 -0.11 0.06 -0.27 -0.04 7.28 6.92 2gj5A1 PHE 105 HE2 -0.07 0.01 -0.19 -0.04 7.38 7.09 2gj5A1 PHE 105 HZ -0.05 0.03 -0.16 -0.04 7.32 7.10 2gj5A1 CYS 106 H 0.21 0.55 0.44 -0.55 8.50 9.15 2gj5A1 CYS 106 HA -0.11 0.22 1.21 -0.75 4.58 5.14 2gj5A1 CYS 106 HB2 0.05 -0.06 0.02 -0.04 2.97 2.95 2gj5A1 CYS 106 HB3 0.02 0.04 -0.03 -0.04 2.97 2.96 2gj5A1 MET 107 H 0.06 0.97 0.48 -0.55 8.47 9.44 2gj5A1 MET 107 HA 0.13 0.26 1.02 -0.75 4.52 5.18 2gj5A1 MET 107 HB2 0.22 -0.01 0.00 -0.04 2.15 2.32 2gj5A1 MET 107 HB3 0.09 -0.07 0.14 -0.04 2.03 2.14 2gj5A1 MET 107 HG2 0.10 0.02 -0.03 -0.04 2.63 2.67 2gj5A1 MET 107 HG3 0.09 -0.02 -0.08 -0.04 2.56 2.51 2gj5A1 MET 107 HE3 0.04 -0.02 -0.18 -0.04 2.10 1.90 2gj5A1 GLU 108 H 0.06 0.69 0.35 -0.55 8.60 9.15 2gj5A1 GLU 108 HA 0.03 0.30 1.10 -0.75 4.29 4.97 2gj5A1 GLU 108 HB2 0.04 -0.04 -0.16 -0.04 2.09 1.88 2gj5A1 GLU 108 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 2gj5A1 GLU 108 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 2gj5A1 GLU 108 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 2gj5A1 ASN 109 H 0.02 0.45 0.25 -0.55 8.53 8.71 2gj5A1 ASN 109 HA 0.02 0.15 0.93 -0.75 4.76 5.10 2gj5A1 ASN 109 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 2gj5A1 ASN 109 HB3 0.02 -0.12 0.27 -0.04 2.79 2.92 2gj5A1 ASN 109 HD21 0.01 -0.00 -0.16 -0.04 7.03 6.84 2gj5A1 ASN 109 HD22 0.02 0.08 -0.02 -0.04 7.74 7.77 2gj5A1 SER 110 H 0.02 0.55 0.29 -0.55 8.46 8.77 2gj5A1 SER 110 HA 0.01 0.13 0.51 -0.75 4.49 4.39 2gj5A1 SER 110 HB2 0.01 -0.00 0.30 -0.04 3.95 4.22 2gj5A1 SER 110 HB3 0.01 -0.01 0.21 -0.04 3.93 4.10 2gj5A1 ALA 111 H 0.01 0.60 -0.11 -0.55 8.40 8.35 2gj5A1 ALA 111 HA 0.01 0.18 0.79 -0.75 4.34 4.57 2gj5A1 ALA 111 HB3 0.01 -0.04 0.00 -0.04 1.41 1.34 2gj5A1 GLU 112 H 0.01 0.29 0.14 -0.55 8.60 8.49 2gj5A1 GLU 112 HA 0.01 0.08 0.02 -0.75 4.29 3.64 2gj5A1 GLU 112 HB2 0.00 0.11 0.20 -0.04 2.09 2.37 2gj5A1 GLU 112 HB3 0.00 0.12 -0.25 -0.04 1.99 1.83 2gj5A1 GLU 112 HG2 0.00 -0.07 -0.12 -0.04 2.34 2.12 2gj5A1 GLU 112 HG3 0.00 0.03 -0.28 -0.04 2.34 2.05 2gj5A1 PRO 113 HA 0.00 0.09 0.36 -0.51 4.44 4.38 2gj5A1 PRO 113 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2gj5A1 PRO 113 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2gj5A1 PRO 113 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 2gj5A1 PRO 113 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2gj5A1 PRO 113 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2gj5A1 PRO 113 HD3 0.00 0.16 0.38 -0.04 3.65 4.15 2gj5A1 GLU 114 H 0.00 0.23 -0.11 -0.55 8.60 8.18 2gj5A1 GLU 114 HA 0.01 0.19 0.88 -0.75 4.29 4.61 2gj5A1 GLU 114 HB2 0.01 0.11 0.09 -0.04 2.09 2.26 2gj5A1 GLU 114 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 2gj5A1 GLU 114 HG2 0.00 -0.11 0.08 -0.04 2.34 2.27 2gj5A1 GLU 114 HG3 0.00 0.01 0.15 -0.04 2.34 2.46 2gj5A1 GLN 115 H 0.01 0.25 -0.04 -0.55 8.47 8.14 2gj5A1 GLN 115 HA 0.01 -0.03 0.24 -0.75 4.36 3.82 2gj5A1 GLN 115 HB2 0.01 -0.01 0.13 -0.04 2.15 2.25 2gj5A1 GLN 115 HB3 0.01 -0.20 0.08 -0.04 2.02 1.88 2gj5A1 GLN 115 HG2 0.01 0.10 0.20 -0.04 2.40 2.67 2gj5A1 GLN 115 HG3 0.01 0.14 0.11 -0.04 2.39 2.61 2gj5A1 GLN 115 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 2gj5A1 GLN 115 HE22 0.01 0.06 0.08 -0.04 7.69 7.80 2gj5A1 SER 116 H 0.01 0.03 0.18 -0.55 8.46 8.13 2gj5A1 SER 116 HA 0.02 0.12 0.63 -0.75 4.49 4.51 2gj5A1 SER 116 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 2gj5A1 SER 116 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2gj5A1 LEU 117 H 0.02 0.08 0.28 -0.55 8.37 8.20 2gj5A1 LEU 117 HA 0.02 0.36 1.03 -0.75 4.35 5.01 2gj5A1 LEU 117 HB2 0.01 0.09 -0.15 -0.04 1.64 1.54 2gj5A1 LEU 117 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2gj5A1 LEU 117 HG -0.01 -0.04 -0.29 -0.04 1.64 1.26 2gj5A1 LEU 117 HD13 0.02 0.04 -0.03 -0.04 0.93 0.92 2gj5A1 LEU 117 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 2gj5A1 ALA 118 H 0.02 0.58 0.35 -0.55 8.40 8.80 2gj5A1 ALA 118 HA 0.00 0.29 1.07 -0.75 4.34 4.95 2gj5A1 ALA 118 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 2gj5A1 CYS 119 H 0.00 0.65 0.41 -0.55 8.50 9.02 2gj5A1 CYS 119 HA -0.25 0.20 1.21 -0.75 4.58 4.99 2gj5A1 CYS 119 HB2 0.08 -0.04 -0.02 -0.04 2.97 2.95 2gj5A1 CYS 119 HB3 0.05 0.08 0.08 -0.04 2.97 3.14 2gj5A1 GLN 120 H -0.61 0.58 0.45 -0.55 8.47 8.34 2gj5A1 GLN 120 HA -0.26 0.21 1.10 -0.75 4.36 4.66 2gj5A1 GLN 120 HB2 -0.77 -0.07 0.02 -0.04 2.15 1.28 2gj5A1 GLN 120 HB3 -0.17 0.04 0.06 -0.04 2.02 1.91 2gj5A1 GLN 120 HG2 -0.10 0.07 0.02 -0.04 2.40 2.36 2gj5A1 GLN 120 HG3 -0.30 -0.09 -0.35 -0.04 2.39 1.61 2gj5A1 GLN 120 HE21 0.01 0.22 -0.01 -0.04 6.97 7.15 2gj5A1 GLN 120 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2gj5A1 CYS 121 H -0.56 0.71 0.29 -0.55 8.50 8.40 2gj5A1 CYS 121 HA -0.34 0.18 1.02 -0.75 4.58 4.68 2gj5A1 CYS 121 HB2 -1.57 0.02 -0.00 -0.04 2.97 1.37 2gj5A1 CYS 121 HB3 -0.59 -0.11 0.23 -0.04 2.97 2.46 2gj5A1 LEU 122 H -0.06 0.76 0.36 -0.55 8.37 8.89 2gj5A1 LEU 122 HA 0.18 0.40 1.10 -0.75 4.35 5.28 2gj5A1 LEU 122 HB2 -0.38 -0.04 0.13 -0.04 1.64 1.31 2gj5A1 LEU 122 HB3 0.21 0.02 -0.05 -0.04 1.64 1.78 2gj5A1 LEU 122 HG 0.11 -0.02 -0.13 -0.04 1.64 1.56 2gj5A1 LEU 122 HD13 -0.29 -0.00 -0.17 -0.04 0.93 0.42 2gj5A1 LEU 122 HD23 0.20 -0.00 -0.25 -0.04 0.89 0.79 2gj5A1 VAL 123 H 0.43 0.63 0.50 -0.55 8.24 9.25 2gj5A1 VAL 123 HA 0.57 0.23 1.14 -0.75 4.13 5.32 2gj5A1 VAL 123 HB 0.16 -0.04 0.26 -0.04 2.12 2.45 2gj5A1 VAL 123 HG13 0.18 -0.05 -0.10 -0.04 0.97 0.96 2gj5A1 VAL 123 HG23 0.15 0.05 0.12 -0.04 0.95 1.22 2gj5A1 ARG 124 H 0.07 0.44 0.24 -0.55 8.46 8.65 2gj5A1 ARG 124 HA -0.31 0.21 0.53 -0.75 4.34 4.01 2gj5A1 ARG 124 HB2 -0.14 -0.06 0.21 -0.04 1.90 1.87 2gj5A1 ARG 124 HB3 -0.26 -0.02 0.07 -0.04 1.80 1.55 2gj5A1 ARG 124 HG2 -0.73 -0.20 -0.34 -0.04 1.67 0.36 2gj5A1 ARG 124 HG3 -0.38 0.28 -0.10 -0.04 1.67 1.42 2gj5A1 ARG 124 HD2 -0.81 -0.01 0.07 -0.04 3.22 2.44 2gj5A1 ARG 124 HD3 -2.64 -0.02 -0.09 -0.04 3.22 0.43 2gj5A1 THR 125 H -0.02 0.03 0.02 -0.55 8.28 7.76 2gj5A1 THR 125 HA -0.16 0.34 1.02 -0.75 4.39 4.84 2gj5A1 THR 125 HB -0.13 0.05 0.01 -0.04 4.32 4.21 2gj5A1 THR 125 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.03 2gj5A1 PRO 126 HA -0.67 0.12 0.39 -0.51 4.44 3.77 2gj5A1 PRO 126 HB2 -0.22 0.02 0.18 -0.04 2.28 2.22 2gj5A1 PRO 126 HB3 -0.57 0.11 0.01 -0.04 2.02 1.53 2gj5A1 PRO 126 HG2 -0.17 -0.03 0.02 -0.04 2.03 1.81 2gj5A1 PRO 126 HG3 -0.13 0.06 0.05 -0.04 2.03 1.96 2gj5A1 PRO 126 HD2 -0.20 0.05 0.14 -0.04 3.68 3.63 2gj5A1 PRO 126 HD3 -0.42 0.22 0.13 -0.04 3.65 3.54 2gj5A1 GLU 127 H -0.18 0.83 -0.12 -0.55 8.60 8.58 2gj5A1 GLU 127 HA -0.07 0.12 0.80 -0.75 4.29 4.39 2gj5A1 GLU 127 HB2 -0.06 -0.02 -0.13 -0.04 2.09 1.85 2gj5A1 GLU 127 HB3 -0.04 -0.01 -0.10 -0.04 1.99 1.80 2gj5A1 GLU 127 HG2 -0.06 0.05 -0.10 -0.04 2.34 2.20 2gj5A1 GLU 127 HG3 -0.10 -0.04 -0.54 -0.04 2.34 1.62 2gj5A1 VAL 128 H -0.03 0.15 0.10 -0.55 8.24 7.91 2gj5A1 VAL 128 HA 0.00 0.16 0.60 -0.75 4.13 4.14 2gj5A1 VAL 128 HB -0.01 -0.04 0.21 -0.04 2.12 2.24 2gj5A1 VAL 128 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2gj5A1 VAL 128 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 2gj5A1 ASP 129 H 0.02 0.31 0.15 -0.55 8.40 8.33 2gj5A1 ASP 129 HA 0.00 0.10 0.64 -0.75 4.63 4.61 2gj5A1 ASP 129 HB2 0.04 0.15 0.07 -0.04 2.71 2.94 2gj5A1 ASP 129 HB3 0.03 0.01 0.18 -0.04 2.70 2.88 2gj5A1 ASP 130 H -0.00 0.26 0.17 -0.55 8.40 8.27 2gj5A1 ASP 130 HA -0.00 0.13 0.34 -0.75 4.63 4.34 2gj5A1 ASP 130 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 2gj5A1 ASP 130 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 2gj5A1 GLU 131 H -0.02 0.12 -0.04 -0.55 8.60 8.11 2gj5A1 GLU 131 HA -0.04 0.13 0.40 -0.75 4.29 4.02 2gj5A1 GLU 131 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 2gj5A1 GLU 131 HB3 -0.06 -0.04 0.06 -0.04 1.99 1.91 2gj5A1 GLU 131 HG2 -0.12 -0.01 -0.21 -0.04 2.34 1.95 2gj5A1 GLU 131 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 2gj5A1 ALA 132 H -0.10 0.08 -0.26 -0.55 8.40 7.58 2gj5A1 ALA 132 HA -0.56 0.05 0.32 -0.75 4.34 3.39 2gj5A1 ALA 132 HB3 -0.07 0.05 -0.00 -0.04 1.41 1.35 2gj5A1 LEU 133 H -0.03 0.40 -0.29 -0.55 8.37 7.91 2gj5A1 LEU 133 HA 0.11 0.04 0.40 -0.75 4.35 4.13 2gj5A1 LEU 133 HB2 0.02 0.11 0.10 -0.04 1.64 1.82 2gj5A1 LEU 133 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.62 2gj5A1 LEU 133 HG 0.01 0.07 0.01 -0.04 1.64 1.70 2gj5A1 LEU 133 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2gj5A1 LEU 133 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 2gj5A1 GLU 134 H -0.03 0.40 -0.28 -0.55 8.60 8.15 2gj5A1 GLU 134 HA -0.00 0.03 0.41 -0.75 4.29 3.97 2gj5A1 GLU 134 HB2 -0.03 0.07 0.23 -0.04 2.09 2.32 2gj5A1 GLU 134 HB3 -0.04 0.02 0.11 -0.04 1.99 2.05 2gj5A1 GLU 134 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 2gj5A1 GLU 134 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 2gj5A1 LYS 135 H -0.07 0.58 -0.05 -0.55 8.42 8.32 2gj5A1 LYS 135 HA -0.02 0.00 0.37 -0.75 4.32 3.92 2gj5A1 LYS 135 HB2 -0.19 0.12 0.11 -0.04 1.87 1.87 2gj5A1 LYS 135 HB3 -0.02 -0.02 -0.06 -0.04 1.79 1.65 2gj5A1 LYS 135 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.38 2gj5A1 LYS 135 HG3 -0.12 0.05 0.01 -0.04 1.46 1.36 2gj5A1 LYS 135 HD2 -0.58 -0.07 -0.13 -0.04 1.69 0.87 2gj5A1 LYS 135 HD3 -0.13 0.00 -0.09 -0.04 1.68 1.43 2gj5A1 LYS 135 HE2 0.13 -0.04 -0.07 -0.04 2.99 2.97 2gj5A1 LYS 135 HE3 0.06 0.04 -0.05 -0.04 2.99 2.99 2gj5A1 PHE 136 H 0.12 0.47 -0.29 -0.55 8.34 8.08 2gj5A1 PHE 136 HA -0.03 0.00 0.34 -0.75 4.62 4.18 2gj5A1 PHE 136 HB2 -0.03 0.01 0.05 -0.04 3.15 3.14 2gj5A1 PHE 136 HB3 -0.03 0.10 0.10 -0.04 3.06 3.19 2gj5A1 PHE 136 HD2 -0.03 0.00 -0.12 -0.04 7.28 7.10 2gj5A1 PHE 136 HE2 -0.07 0.01 -0.29 -0.04 7.38 6.99 2gj5A1 PHE 136 HZ -0.07 0.06 -0.38 -0.04 7.32 6.89 2gj5A1 ASP 137 H 0.04 0.58 -0.24 -0.55 8.40 8.23 2gj5A1 ASP 137 HA -0.21 0.02 0.35 -0.75 4.63 4.04 2gj5A1 ASP 137 HB2 -0.03 0.16 0.21 -0.04 2.71 3.01 2gj5A1 ASP 137 HB3 -0.06 -0.06 -0.03 -0.04 2.70 2.51 2gj5A1 LYS 138 H -0.04 0.51 -0.07 -0.55 8.42 8.26 2gj5A1 LYS 138 HA -0.05 0.01 0.38 -0.75 4.32 3.90 2gj5A1 LYS 138 HB2 -0.02 0.07 0.15 -0.04 1.87 2.02 2gj5A1 LYS 138 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 2gj5A1 LYS 138 HG2 -0.02 0.22 0.02 -0.04 1.46 1.64 2gj5A1 LYS 138 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 2gj5A1 LYS 138 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2gj5A1 LYS 138 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.54 2gj5A1 LYS 138 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 2gj5A1 LYS 138 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2gj5A1 ALA 139 H -0.05 0.59 -0.14 -0.55 8.40 8.25 2gj5A1 ALA 139 HA -0.04 -0.01 0.29 -0.75 4.34 3.82 2gj5A1 ALA 139 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 2gj5A1 LEU 140 H -0.21 0.35 -0.65 -0.55 8.37 7.30 2gj5A1 LEU 140 HA -0.19 0.01 0.46 -0.75 4.35 3.87 2gj5A1 LEU 140 HB2 -0.37 0.17 0.13 -0.04 1.64 1.52 2gj5A1 LEU 140 HB3 -0.24 -0.03 -0.08 -0.04 1.64 1.25 2gj5A1 LEU 140 HG -0.31 -0.07 -0.08 -0.04 1.64 1.14 2gj5A1 LEU 140 HD13 -0.54 0.02 -0.17 -0.04 0.93 0.19 2gj5A1 LEU 140 HD23 -0.77 -0.01 -0.17 -0.04 0.89 -0.10 2gj5A1 LYS 141 H -0.11 0.50 -0.11 -0.55 8.42 8.15 2gj5A1 LYS 141 HA -0.08 -0.01 0.37 -0.75 4.32 3.85 2gj5A1 LYS 141 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 2gj5A1 LYS 141 HB3 -0.05 -0.08 0.01 -0.04 1.79 1.63 2gj5A1 LYS 141 HG2 -0.06 -0.07 0.04 -0.04 1.46 1.33 2gj5A1 LYS 141 HG3 -0.07 0.19 0.17 -0.04 1.46 1.71 2gj5A1 LYS 141 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2gj5A1 LYS 141 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 2gj5A1 LYS 141 HE2 -0.04 -0.10 0.15 -0.04 2.99 2.96 2gj5A1 LYS 141 HE3 -0.04 0.05 0.04 -0.04 2.99 3.01 2gj5A1 ALA 142 H -0.06 0.19 -0.27 -0.55 8.40 7.72 2gj5A1 ALA 142 HA -0.04 0.10 0.55 -0.75 4.34 4.20 2gj5A1 ALA 142 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.39 2gj5A1 LEU 143 H -0.08 0.65 -0.47 -0.55 8.37 7.93 2gj5A1 LEU 143 HA -0.04 0.23 0.98 -0.75 4.35 4.76 2gj5A1 LEU 143 HB2 -0.10 0.02 -0.02 -0.04 1.64 1.50 2gj5A1 LEU 143 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 2gj5A1 LEU 143 HG -0.07 0.11 -0.13 -0.04 1.64 1.51 2gj5A1 LEU 143 HD13 -0.06 -0.05 -0.16 -0.04 0.93 0.62 2gj5A1 LEU 143 HD23 -0.03 0.02 -0.23 -0.04 0.89 0.61 2gj5A1 PRO 144 HA -0.10 0.15 0.52 -0.51 4.44 4.50 2gj5A1 PRO 144 HB2 0.09 0.00 0.21 -0.04 2.28 2.54 2gj5A1 PRO 144 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 2gj5A1 PRO 144 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 2gj5A1 PRO 144 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2gj5A1 PRO 144 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 2gj5A1 PRO 144 HD3 -0.02 0.21 0.17 -0.04 3.65 3.97 2gj5A1 MET 145 H -0.18 0.46 0.01 -0.55 8.47 8.21 2gj5A1 MET 145 HA -0.08 0.13 0.68 -0.75 4.52 4.49 2gj5A1 MET 145 HB2 -0.16 0.04 -0.01 -0.04 2.15 1.98 2gj5A1 MET 145 HB3 -0.10 -0.02 0.04 -0.04 2.03 1.91 2gj5A1 MET 145 HG2 -0.13 0.12 -0.23 -0.04 2.63 2.35 2gj5A1 MET 145 HG3 -0.14 -0.04 -0.15 -0.04 2.56 2.20 2gj5A1 MET 145 HE3 -0.04 -0.02 -0.37 -0.04 2.10 1.63 2gj5A1 HIS 146 H 0.00 0.38 0.33 -0.55 8.41 8.59 2gj5A1 HIS 146 HA -0.02 0.22 0.80 -0.75 4.63 4.87 2gj5A1 HIS 146 HB2 -0.01 -0.06 -0.16 -0.04 3.26 2.99 2gj5A1 HIS 146 HB3 -0.01 -0.10 0.11 -0.04 3.20 3.16 2gj5A1 HIS 146 HD2 -0.01 -0.07 0.05 -0.04 6.97 6.89 2gj5A1 HIS 146 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 2gj5A1 ILE 147 H 0.01 0.26 0.20 -0.55 8.25 8.17 2gj5A1 ILE 147 HA 0.01 0.17 0.69 -0.75 4.18 4.30 2gj5A1 ILE 147 HB 0.04 -0.04 -0.14 -0.04 1.89 1.71 2gj5A1 ILE 147 HG12 0.02 0.01 -0.33 -0.04 1.49 1.15 2gj5A1 ILE 147 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 2gj5A1 ILE 147 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 2gj5A1 ILE 147 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 2gj5A1 ARG 148 H -0.00 0.28 0.12 -0.55 8.46 8.31 2gj5A1 ARG 148 HA 0.04 0.25 1.01 -0.75 4.34 4.89 2gj5A1 ARG 148 HB2 -0.02 0.02 -0.10 -0.04 1.90 1.75 2gj5A1 ARG 148 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 2gj5A1 ARG 148 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.49 2gj5A1 ARG 148 HG3 0.04 0.04 -0.33 -0.04 1.67 1.38 2gj5A1 ARG 148 HD2 0.20 0.15 -0.06 -0.04 3.22 3.47 2gj5A1 ARG 148 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.04 2gj5A1 LEU 149 H 0.06 0.81 0.40 -0.55 8.37 9.09 2gj5A1 LEU 149 HA -0.10 0.17 1.03 -0.75 4.35 4.70 2gj5A1 LEU 149 HB2 0.05 -0.03 0.05 -0.04 1.64 1.66 2gj5A1 LEU 149 HB3 -0.29 0.04 0.04 -0.04 1.64 1.40 2gj5A1 LEU 149 HG 0.02 -0.12 -0.22 -0.04 1.64 1.28 2gj5A1 LEU 149 HD13 0.11 0.07 -0.05 -0.04 0.93 1.02 2gj5A1 LEU 149 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 2gj5A1 SER 150 H -0.32 0.25 0.24 -0.55 8.46 8.08 2gj5A1 SER 150 HA -0.06 0.29 1.03 -0.75 4.49 4.99 2gj5A1 SER 150 HB2 -0.06 -0.05 -0.08 -0.04 3.95 3.71 2gj5A1 SER 150 HB3 -0.08 -0.03 -0.10 -0.04 3.93 3.67 2gj5A1 PHE 151 H 0.16 0.58 0.34 -0.55 8.34 8.87 2gj5A1 PHE 151 HA 0.02 0.13 1.04 -0.75 4.62 5.05 2gj5A1 PHE 151 HB2 -0.02 0.07 0.07 -0.04 3.15 3.24 2gj5A1 PHE 151 HB3 -0.11 -0.06 0.01 -0.04 3.06 2.86 2gj5A1 PHE 151 HD2 0.14 0.11 -0.07 -0.04 7.28 7.41 2gj5A1 PHE 151 HE2 0.20 0.00 -0.16 -0.04 7.38 7.39 2gj5A1 PHE 151 HZ 0.23 0.02 -0.14 -0.04 7.32 7.39 2gj5A1 ASN 152 H 0.10 0.12 0.18 -0.55 8.53 8.39 2gj5A1 ASN 152 HA 0.02 0.23 0.74 -0.75 4.76 4.98 2gj5A1 ASN 152 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 2gj5A1 ASN 152 HB3 0.01 0.08 0.08 -0.04 2.79 2.92 2gj5A1 ASN 152 HD21 0.01 0.04 0.01 -0.04 7.03 7.06 2gj5A1 ASN 152 HD22 0.01 0.08 0.04 -0.04 7.74 7.83 2gj5A1 PRO 153 HA -0.07 0.12 0.29 -0.51 4.44 4.28 2gj5A1 PRO 153 HB2 -0.03 -0.04 0.09 -0.04 2.28 2.26 2gj5A1 PRO 153 HB3 -0.06 0.30 0.15 -0.04 2.02 2.36 2gj5A1 PRO 153 HG2 -0.03 0.03 0.13 -0.04 2.03 2.12 2gj5A1 PRO 153 HG3 -0.04 -0.02 0.04 -0.04 2.03 1.97 2gj5A1 PRO 153 HD2 -0.01 0.09 0.22 -0.04 3.68 3.93 2gj5A1 PRO 153 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 2gj5A1 THR 154 H -0.01 0.07 -0.23 -0.55 8.28 7.55 2gj5A1 THR 154 HA -0.01 0.12 0.41 -0.75 4.39 4.15 2gj5A1 THR 154 HB -0.00 -0.04 0.03 -0.04 4.32 4.26 2gj5A1 THR 154 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 2gj5A1 GLN 155 H -0.01 0.09 -0.24 -0.55 8.47 7.77 2gj5A1 GLN 155 HA -0.02 0.07 0.36 -0.75 4.36 4.02 2gj5A1 GLN 155 HB2 0.06 -0.04 0.17 -0.04 2.15 2.30 2gj5A1 GLN 155 HB3 0.04 0.13 0.00 -0.04 2.02 2.14 2gj5A1 GLN 155 HG2 0.09 0.22 0.02 -0.04 2.40 2.69 2gj5A1 GLN 155 HG3 0.05 -0.15 0.00 -0.04 2.39 2.25 2gj5A1 GLN 155 HE21 0.05 0.02 0.08 -0.04 6.97 7.08 2gj5A1 GLN 155 HE22 0.08 0.01 0.06 -0.04 7.69 7.79 2gj5A1 LEU 156 H -0.10 0.39 -0.22 -0.55 8.37 7.89 2gj5A1 LEU 156 HA -0.46 0.06 0.34 -0.75 4.35 3.54 2gj5A1 LEU 156 HB2 -0.08 0.10 0.02 -0.04 1.64 1.64 2gj5A1 LEU 156 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.66 2gj5A1 LEU 156 HG -0.09 0.09 -0.26 -0.04 1.64 1.33 2gj5A1 LEU 156 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.52 2gj5A1 LEU 156 HD23 -0.11 0.00 -0.20 -0.04 0.89 0.54 2gj5A1 GLU 157 H -0.01 0.22 -0.52 -0.55 8.60 7.75 2gj5A1 GLU 157 HA 0.13 0.16 0.75 -0.75 4.29 4.58 2gj5A1 GLU 157 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2gj5A1 GLU 157 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2gj5A1 GLU 157 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 2gj5A1 GLU 157 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2gj5A1 GLU 158 H -0.01 0.39 -0.34 -0.55 8.60 8.10 2gj5A1 GLU 158 HA 0.02 0.11 0.83 -0.75 4.29 4.49 2gj5A1 GLU 158 HB2 -0.01 0.10 0.02 -0.04 2.09 2.17 2gj5A1 GLU 158 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2gj5A1 GLU 158 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 2gj5A1 GLU 158 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 2gj5A1 GLN 159 H 0.02 0.09 0.11 -0.55 8.47 8.15 2gj5A1 GLN 159 HA -0.01 0.13 0.45 -0.75 4.36 4.18 2gj5A1 GLN 159 HB2 0.06 -0.03 0.08 -0.04 2.15 2.22 2gj5A1 GLN 159 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 2gj5A1 GLN 159 HG2 0.01 0.07 -0.03 -0.04 2.40 2.40 2gj5A1 GLN 159 HG3 0.02 -0.01 0.05 -0.04 2.39 2.42 2gj5A1 GLN 159 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2gj5A1 GLN 159 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2gj5A1 CYS 160 H -0.15 0.14 0.09 -0.55 8.50 8.04 2gj5A1 CYS 160 HA -0.91 0.03 0.21 -0.75 4.58 3.16 2gj5A1 CYS 160 HB2 0.22 0.04 -0.34 -0.04 2.97 2.84 2gj5A1 CYS 160 HB3 0.12 0.12 0.09 -0.04 2.97 3.26 2gj5A1 HIS 161 H -0.16 0.21 -0.61 -0.55 8.41 7.30 2gj5A1 HIS 161 HA -0.23 0.44 0.20 -0.75 4.63 4.29 2gj5A1 HIS 161 HB2 -0.67 0.16 -0.30 -0.04 3.26 2.42 2gj5A1 HIS 161 HB3 -0.26 -0.14 0.08 -0.04 3.20 2.84 2gj5A1 HIS 161 HD2 -0.38 0.18 0.01 -0.04 6.97 6.74 2gj5A1 HIS 161 HE1 -0.10 0.14 0.02 -0.04 7.75 7.76 2gj5A1 ILE 162 H -0.05 0.40 -0.58 -0.55 8.25 7.47 2gj5A1 ILE 162 HA -0.01 -0.03 0.08 -0.75 4.18 3.47 2gj5A1 ILE 162 HB 0.01 0.37 0.47 -0.04 1.89 2.70 2gj5A1 ILE 162 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 2gj5A1 ILE 162 HG13 0.00 -0.01 -0.51 -0.04 1.21 0.65 2gj5A1 ILE 162 HG23 -0.02 -0.03 0.02 -0.04 0.93 0.86 2gj5A1 ILE 162 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72