============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 0.963 12.630 0.536 -99.200 -91.000 HIS 10 0.900 -8.269 25.637 -0.558 -99.200 -91.000 PHE 16 1.000 -19.100 34.538 13.086 -99.200 -91.000 PHE 20 1.000 -24.392 26.338 22.256 -99.200 -91.000 HIS 25 0.900 -15.770 25.963 25.247 -99.200 -91.000 TYR 26 0.840 -21.183 30.929 20.140 -99.200 -91.000 TYR 28 0.840 -11.369 29.937 15.431 -99.200 -91.000 PHE 30 1.000 -10.288 26.947 10.580 -99.200 -91.000 TRP 34 1.040 -8.789 16.071 2.909 -99.200 -91.000 TRP6 34 1.020 -6.863 14.981 3.825 -99.200 -91.000 TYR 43 0.840 -17.618 20.567 12.957 -99.200 -91.000 PHE 46 1.000 -10.707 29.592 23.050 -99.200 -91.000 TYR 50 0.840 -4.668 30.157 21.170 -99.200 -91.000 PHE 52 1.000 -0.781 22.306 13.870 -99.200 -91.000 HIS 53 0.900 2.132 27.940 15.535 -99.200 -91.000 PHE 60 1.000 8.243 19.384 12.711 -99.200 -91.000 HIS 76 0.900 4.083 36.849 17.216 -99.200 -91.000 TRP 82 1.040 -4.223 36.579 28.216 -99.200 -91.000 TRP6 82 1.020 -1.829 36.679 28.264 -99.200 -91.000 PHE 83 1.000 -4.472 42.595 26.529 -99.200 -91.000 TYR 99 0.840 -0.974 28.431 12.601 -99.200 -91.000 HIS 115 0.900 1.606 19.508 14.320 -99.200 -91.000 PHE 119 1.000 -4.117 22.784 12.877 -99.200 -91.000 PHE 120 1.000 -7.031 21.047 8.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gd5A2 GLY 1 HA2 0.02 -0.07 0.15 -0.51 4.01 3.59 1gd5A2 GLY 1 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66 1gd5A2 SER 2 H 0.01 0.03 0.06 -0.55 8.46 8.01 1gd5A2 SER 2 HA 0.02 0.11 0.54 -0.75 4.49 4.42 1gd5A2 SER 2 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 1gd5A2 SER 2 HB3 0.01 0.08 0.05 -0.04 3.93 4.02 1gd5A2 MET 3 H 0.01 0.08 0.16 -0.55 8.47 8.18 1gd5A2 MET 3 HA 0.02 0.11 0.56 -0.75 4.52 4.47 1gd5A2 MET 3 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 1gd5A2 MET 3 HB3 0.00 0.03 0.13 -0.04 2.03 2.16 1gd5A2 MET 3 HG2 -0.05 -0.20 0.14 -0.04 2.63 2.48 1gd5A2 MET 3 HG3 0.01 0.04 0.04 -0.04 2.56 2.60 1gd5A2 MET 3 HE3 -0.04 0.02 -0.07 -0.04 2.10 1.98 1gd5A2 GLY 4 H -0.04 0.01 0.15 -0.55 8.43 8.01 1gd5A2 GLY 4 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 1gd5A2 GLY 4 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 1gd5A2 ASP 5 H -0.11 -0.10 0.13 -0.55 8.40 7.78 1gd5A2 ASP 5 HA -0.06 0.15 0.51 -0.75 4.63 4.48 1gd5A2 ASP 5 HB2 -0.06 0.08 0.04 -0.04 2.71 2.72 1gd5A2 ASP 5 HB3 -0.03 0.13 -0.16 -0.04 2.70 2.60 1gd5A2 THR 6 H -0.35 -0.09 0.18 -0.55 8.28 7.48 1gd5A2 THR 6 HA -0.97 0.04 0.30 -0.75 4.39 3.01 1gd5A2 THR 6 HB -0.09 -0.05 0.06 -0.04 4.32 4.19 1gd5A2 THR 6 HG23 0.09 0.06 -0.10 -0.04 1.22 1.23 1gd5A2 PHE 7 H 0.11 0.05 0.20 -0.55 8.34 8.15 1gd5A2 PHE 7 HA 0.12 0.20 0.70 -0.75 4.62 4.88 1gd5A2 PHE 7 HB2 0.08 0.00 0.02 -0.04 3.15 3.21 1gd5A2 PHE 7 HB3 0.04 0.05 0.14 -0.04 3.06 3.25 1gd5A2 PHE 7 HD2 0.08 0.01 -0.05 -0.04 7.28 7.27 1gd5A2 PHE 7 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 1gd5A2 PHE 7 HZ 0.06 0.02 -0.05 -0.04 7.32 7.31 1gd5A2 ILE 8 H 0.11 0.22 0.16 -0.55 8.25 8.19 1gd5A2 ILE 8 HA -0.14 0.04 1.01 -0.75 4.18 4.33 1gd5A2 ILE 8 HB -0.24 0.03 -0.02 -0.04 1.89 1.62 1gd5A2 ILE 8 HG12 -1.61 -0.01 -0.07 -0.04 1.49 -0.24 1gd5A2 ILE 8 HG13 -0.98 -0.02 -0.42 -0.04 1.21 -0.25 1gd5A2 ILE 8 HG23 -0.22 0.03 -0.23 -0.04 0.93 0.47 1gd5A2 ILE 8 HD13 -0.87 0.01 -0.16 -0.04 0.88 -0.18 1gd5A2 ARG 9 H -0.07 0.28 0.28 -0.55 8.46 8.39 1gd5A2 ARG 9 HA 0.02 0.15 0.82 -0.75 4.34 4.58 1gd5A2 ARG 9 HB2 0.07 -0.13 -0.05 -0.04 1.90 1.74 1gd5A2 ARG 9 HB3 0.11 0.09 0.09 -0.04 1.80 2.04 1gd5A2 ARG 9 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1gd5A2 ARG 9 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1gd5A2 ARG 9 HD2 -0.12 0.01 -0.20 -0.04 3.22 2.87 1gd5A2 ARG 9 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.12 1gd5A2 HIS 10 H 0.05 0.35 0.29 -0.55 8.41 8.55 1gd5A2 HIS 10 HA -0.08 0.11 0.40 -0.75 4.63 4.30 1gd5A2 HIS 10 HB2 -0.07 0.04 0.20 -0.04 3.26 3.38 1gd5A2 HIS 10 HB3 -0.06 0.08 -0.39 -0.04 3.20 2.79 1gd5A2 HIS 10 HD2 -0.08 0.06 -0.00 -0.04 6.97 6.90 1gd5A2 HIS 10 HE1 -0.06 -0.05 -0.18 -0.04 7.75 7.42 1gd5A2 ILE 11 H -0.19 0.24 0.18 -0.55 8.25 7.93 1gd5A2 ILE 11 HA -0.40 0.19 0.97 -0.75 4.18 4.19 1gd5A2 ILE 11 HB -0.19 0.02 -0.08 -0.04 1.89 1.60 1gd5A2 ILE 11 HG12 0.19 -0.01 -0.17 -0.04 1.49 1.46 1gd5A2 ILE 11 HG13 -0.09 -0.03 -0.02 -0.04 1.21 1.03 1gd5A2 ILE 11 HG23 -0.12 0.01 -0.04 -0.04 0.93 0.74 1gd5A2 ILE 11 HD13 -0.14 0.03 -0.06 -0.04 0.88 0.67 1gd5A2 ALA 12 H -0.41 0.80 0.37 -0.55 8.40 8.62 1gd5A2 ALA 12 HA -0.26 0.12 0.70 -0.75 4.34 4.14 1gd5A2 ALA 12 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.15 1gd5A2 LEU 13 H -0.30 0.22 0.15 -0.55 8.37 7.90 1gd5A2 LEU 13 HA -0.61 0.08 1.18 -0.75 4.35 4.25 1gd5A2 LEU 13 HB2 -0.73 -0.01 -0.09 -0.04 1.64 0.77 1gd5A2 LEU 13 HB3 -0.41 0.03 0.03 -0.04 1.64 1.25 1gd5A2 LEU 13 HG -2.14 -0.00 -0.05 -0.04 1.64 -0.59 1gd5A2 LEU 13 HD13 -0.52 -0.00 -0.11 -0.04 0.93 0.25 1gd5A2 LEU 13 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.54 1gd5A2 LEU 14 H -0.29 0.48 0.32 -0.55 8.37 8.34 1gd5A2 LEU 14 HA -0.15 0.16 0.84 -0.75 4.35 4.44 1gd5A2 LEU 14 HB2 -0.14 0.00 -0.05 -0.04 1.64 1.41 1gd5A2 LEU 14 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.52 1gd5A2 LEU 14 HG -0.07 -0.00 0.04 -0.04 1.64 1.56 1gd5A2 LEU 14 HD13 -0.10 -0.00 -0.11 -0.04 0.93 0.67 1gd5A2 LEU 14 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 1gd5A2 GLY 15 H -0.15 0.41 0.23 -0.55 8.43 8.38 1gd5A2 GLY 15 HA2 -0.34 0.03 0.27 -0.51 4.01 3.47 1gd5A2 GLY 15 HA3 -0.37 0.10 0.79 -0.51 4.01 4.01 1gd5A2 PHE 16 H -0.13 0.14 0.15 -0.55 8.34 7.95 1gd5A2 PHE 16 HA 0.15 0.20 0.67 -0.75 4.62 4.89 1gd5A2 PHE 16 HB2 0.10 0.01 0.07 -0.04 3.15 3.28 1gd5A2 PHE 16 HB3 0.18 0.01 0.20 -0.04 3.06 3.41 1gd5A2 PHE 16 HD2 0.11 0.03 0.03 -0.04 7.28 7.41 1gd5A2 PHE 16 HE2 0.06 0.01 0.00 -0.04 7.38 7.42 1gd5A2 PHE 16 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 1gd5A2 GLU 17 H 0.24 0.38 0.39 -0.55 8.60 9.07 1gd5A2 GLU 17 HA 0.02 0.06 0.36 -0.75 4.29 3.97 1gd5A2 GLU 17 HB2 0.12 0.14 -0.07 -0.04 2.09 2.24 1gd5A2 GLU 17 HB3 0.05 -0.05 -0.51 -0.04 1.99 1.43 1gd5A2 GLU 17 HG2 0.20 0.03 -0.09 -0.04 2.34 2.45 1gd5A2 GLU 17 HG3 -0.08 -0.04 -0.09 -0.04 2.34 2.09 1gd5A2 LYS 18 H -0.29 0.23 0.09 -0.55 8.42 7.89 1gd5A2 LYS 18 HA -1.50 0.12 0.91 -0.75 4.32 3.10 1gd5A2 LYS 18 HB2 -0.69 0.03 0.16 -0.04 1.87 1.33 1gd5A2 LYS 18 HB3 -1.20 0.03 0.03 -0.04 1.79 0.60 1gd5A2 LYS 18 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 1gd5A2 LYS 18 HG3 -0.36 -0.03 -0.40 -0.04 1.46 0.63 1gd5A2 LYS 18 HD2 -0.16 -0.01 0.10 -0.04 1.69 1.59 1gd5A2 LYS 18 HD3 0.03 0.05 0.01 -0.04 1.68 1.74 1gd5A2 LYS 18 HE2 0.07 0.04 -0.05 -0.04 2.99 3.01 1gd5A2 LYS 18 HE3 0.03 -0.08 -0.13 -0.04 2.99 2.76 1gd5A2 ARG 19 H -0.46 0.25 0.06 -0.55 8.46 7.75 1gd5A2 ARG 19 HA -0.42 0.08 0.89 -0.75 4.34 4.14 1gd5A2 ARG 19 HB2 -0.09 0.00 0.18 -0.04 1.90 1.95 1gd5A2 ARG 19 HB3 0.07 0.16 0.14 -0.04 1.80 2.13 1gd5A2 ARG 19 HG2 -0.20 -0.08 -0.12 -0.04 1.67 1.24 1gd5A2 ARG 19 HG3 -0.13 -0.00 0.02 -0.04 1.67 1.52 1gd5A2 ARG 19 HD2 -0.12 -0.00 0.12 -0.04 3.22 3.17 1gd5A2 ARG 19 HD3 -0.12 -0.00 0.02 -0.04 3.22 3.08 1gd5A2 PHE 20 H -0.42 0.19 0.05 -0.55 8.34 7.61 1gd5A2 PHE 20 HA 0.03 0.02 0.59 -0.75 4.62 4.51 1gd5A2 PHE 20 HB2 0.00 0.05 -0.15 -0.04 3.15 3.01 1gd5A2 PHE 20 HB3 0.03 -0.00 0.02 -0.04 3.06 3.07 1gd5A2 PHE 20 HD2 0.09 -0.00 -0.02 -0.04 7.28 7.31 1gd5A2 PHE 20 HE2 0.02 -0.00 0.01 -0.04 7.38 7.36 1gd5A2 PHE 20 HZ -0.04 -0.01 0.02 -0.04 7.32 7.25 1gd5A2 VAL 21 H 0.09 0.08 -0.05 -0.55 8.24 7.81 1gd5A2 VAL 21 HA 0.00 0.20 0.61 -0.75 4.13 4.19 1gd5A2 VAL 21 HB 0.06 0.06 -0.03 -0.04 2.12 2.17 1gd5A2 VAL 21 HG13 0.07 0.02 -0.21 -0.04 0.97 0.81 1gd5A2 VAL 21 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.02 1gd5A2 PRO 22 HA 0.04 0.04 0.32 -0.51 4.44 4.32 1gd5A2 PRO 22 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 1gd5A2 PRO 22 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1gd5A2 PRO 22 HG2 0.12 -0.01 -0.02 -0.04 2.03 2.08 1gd5A2 PRO 22 HG3 0.06 0.12 0.07 -0.04 2.03 2.24 1gd5A2 PRO 22 HD2 0.23 0.07 0.25 -0.04 3.68 4.20 1gd5A2 PRO 22 HD3 0.08 0.21 0.23 -0.04 3.65 4.13 1gd5A2 SER 23 H -0.08 0.24 -0.25 -0.55 8.46 7.83 1gd5A2 SER 23 HA -0.06 0.15 0.69 -0.75 4.49 4.52 1gd5A2 SER 23 HB2 0.13 -0.00 -0.11 -0.04 3.95 3.93 1gd5A2 SER 23 HB3 0.03 0.01 -0.00 -0.04 3.93 3.93 1gd5A2 GLN 24 H -0.08 0.10 0.10 -0.55 8.47 8.05 1gd5A2 GLN 24 HA -0.08 0.15 0.52 -0.75 4.36 4.20 1gd5A2 GLN 24 HB2 0.02 -0.03 0.21 -0.04 2.15 2.31 1gd5A2 GLN 24 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 1gd5A2 GLN 24 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 1gd5A2 GLN 24 HG3 0.02 -0.01 0.06 -0.04 2.39 2.41 1gd5A2 GLN 24 HE21 -0.02 -0.14 -0.09 -0.04 6.97 6.68 1gd5A2 GLN 24 HE22 0.03 0.33 -0.05 -0.04 7.69 7.95 1gd5A2 HIS 25 H -0.03 0.41 0.17 -0.55 8.41 8.41 1gd5A2 HIS 25 HA 0.23 -0.01 0.56 -0.75 4.63 4.66 1gd5A2 HIS 25 HB2 0.20 -0.04 0.03 -0.04 3.26 3.41 1gd5A2 HIS 25 HB3 0.36 0.04 -0.02 -0.04 3.20 3.54 1gd5A2 HIS 25 HD2 0.09 -0.03 -0.25 -0.04 6.97 6.73 1gd5A2 HIS 25 HE1 -0.04 0.16 -0.17 -0.04 7.75 7.66 1gd5A2 TYR 26 H 0.34 0.06 0.15 -0.55 8.29 8.29 1gd5A2 TYR 26 HA 0.00 -0.04 0.72 -0.75 4.56 4.48 1gd5A2 TYR 26 HB2 0.07 -0.08 0.19 -0.04 3.06 3.20 1gd5A2 TYR 26 HB3 0.06 0.15 0.21 -0.04 2.98 3.37 1gd5A2 TYR 26 HD2 0.02 -0.04 0.01 -0.04 7.15 7.09 1gd5A2 TYR 26 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.87 1gd5A2 VAL 27 H -0.05 0.28 0.16 -0.55 8.24 8.08 1gd5A2 VAL 27 HA -0.32 0.07 0.83 -0.75 4.13 3.95 1gd5A2 VAL 27 HB -0.20 0.13 0.00 -0.04 2.12 2.01 1gd5A2 VAL 27 HG13 -0.18 0.02 -0.18 -0.04 0.97 0.59 1gd5A2 VAL 27 HG23 -0.07 -0.03 -0.18 -0.04 0.95 0.63 1gd5A2 TYR 28 H -0.26 0.68 0.34 -0.55 8.29 8.49 1gd5A2 TYR 28 HA 0.13 0.14 1.05 -0.75 4.56 5.13 1gd5A2 TYR 28 HB2 0.32 -0.02 -0.07 -0.04 3.06 3.24 1gd5A2 TYR 28 HB3 0.11 0.13 0.13 -0.04 2.98 3.32 1gd5A2 TYR 28 HD2 0.06 0.00 -0.05 -0.04 7.15 7.12 1gd5A2 TYR 28 HE2 0.02 -0.01 -0.26 -0.04 6.85 6.56 1gd5A2 MET 29 H 0.15 0.34 -0.26 -0.55 8.47 8.16 1gd5A2 MET 29 HA 0.06 0.05 0.59 -0.75 4.52 4.47 1gd5A2 MET 29 HB2 0.06 0.10 0.17 -0.04 2.15 2.43 1gd5A2 MET 29 HB3 0.00 -0.14 0.11 -0.04 2.03 1.96 1gd5A2 MET 29 HG2 -0.05 -0.01 -0.02 -0.04 2.63 2.51 1gd5A2 MET 29 HG3 -0.12 -0.06 -0.21 -0.04 2.56 2.13 1gd5A2 MET 29 HE3 -0.37 0.00 -0.05 -0.04 2.10 1.64 1gd5A2 PHE 30 H 0.02 0.60 0.44 -0.55 8.34 8.84 1gd5A2 PHE 30 HA -0.20 -0.00 1.01 -0.75 4.62 4.68 1gd5A2 PHE 30 HB2 -0.20 0.03 -0.16 -0.04 3.15 2.79 1gd5A2 PHE 30 HB3 -0.33 0.02 -0.18 -0.04 3.06 2.53 1gd5A2 PHE 30 HD2 -0.12 0.03 -0.36 -0.04 7.28 6.79 1gd5A2 PHE 30 HE2 -0.37 -0.01 -0.13 -0.04 7.38 6.83 1gd5A2 PHE 30 HZ -0.35 -0.01 -0.13 -0.04 7.32 6.79 1gd5A2 LEU 31 H -0.32 0.56 0.39 -0.55 8.37 8.46 1gd5A2 LEU 31 HA -0.20 0.12 0.99 -0.75 4.35 4.51 1gd5A2 LEU 31 HB2 -0.22 0.01 -0.05 -0.04 1.64 1.34 1gd5A2 LEU 31 HB3 -0.18 -0.00 -0.07 -0.04 1.64 1.35 1gd5A2 LEU 31 HG -0.12 -0.01 -0.11 -0.04 1.64 1.36 1gd5A2 LEU 31 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.80 1gd5A2 LEU 31 HD23 -0.15 -0.01 -0.23 -0.04 0.89 0.46 1gd5A2 VAL 32 H -0.20 0.59 0.36 -0.55 8.24 8.45 1gd5A2 VAL 32 HA -0.38 0.17 1.05 -0.75 4.13 4.21 1gd5A2 VAL 32 HB -1.05 -0.02 -0.11 -0.04 2.12 0.90 1gd5A2 VAL 32 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.61 1gd5A2 VAL 32 HG23 -0.43 -0.01 -0.20 -0.04 0.95 0.27 1gd5A2 LYS 33 H -0.22 0.58 0.26 -0.55 8.42 8.49 1gd5A2 LYS 33 HA 0.09 0.16 0.93 -0.75 4.32 4.75 1gd5A2 LYS 33 HB2 0.04 0.04 -0.04 -0.04 1.87 1.88 1gd5A2 LYS 33 HB3 0.16 -0.04 -0.03 -0.04 1.79 1.84 1gd5A2 LYS 33 HG2 0.08 0.00 -0.05 -0.04 1.46 1.45 1gd5A2 LYS 33 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 1gd5A2 LYS 33 HD2 0.16 0.00 -0.13 -0.04 1.69 1.69 1gd5A2 LYS 33 HD3 0.12 -0.00 -0.09 -0.04 1.68 1.66 1gd5A2 LYS 33 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1gd5A2 LYS 33 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.92 1gd5A2 TRP 34 H 0.38 0.62 0.01 -0.55 7.97 8.44 1gd5A2 TRP 34 HA 0.06 0.06 0.88 -0.75 4.62 4.87 1gd5A2 TRP 34 HB2 0.01 0.09 0.01 -0.04 3.23 3.30 1gd5A2 TRP 34 HB3 0.03 -0.18 0.17 -0.04 3.23 3.21 1gd5A2 TRP 34 HD1 -0.02 0.19 -0.19 -0.04 7.22 7.16 1gd5A2 TRP 34 HE1 -0.01 0.02 -0.18 -0.04 10.20 9.99 1gd5A2 TRP 34 HE3 0.02 0.03 0.09 -0.04 7.59 7.69 1gd5A2 TRP 34 HZ2 0.12 -0.01 -0.12 -0.04 7.44 7.39 1gd5A2 TRP 34 HZ3 -0.05 0.12 -0.18 -0.04 7.13 6.98 1gd5A2 TRP 34 HH2 0.04 0.05 -0.02 -0.04 7.19 7.22 1gd5A2 GLN 35 H 0.27 0.24 0.16 -0.55 8.47 8.60 1gd5A2 GLN 35 HA 0.12 0.23 0.72 -0.75 4.36 4.67 1gd5A2 GLN 35 HB2 0.09 0.05 0.09 -0.04 2.15 2.33 1gd5A2 GLN 35 HB3 0.10 0.02 -0.03 -0.04 2.02 2.07 1gd5A2 GLN 35 HG2 0.14 0.01 -0.24 -0.04 2.40 2.27 1gd5A2 GLN 35 HG3 0.12 0.05 -0.07 -0.04 2.39 2.44 1gd5A2 GLN 35 HE21 0.23 -0.03 -0.08 -0.04 6.97 7.05 1gd5A2 GLN 35 HE22 0.37 0.43 0.16 -0.04 7.69 8.61 1gd5A2 ASP 36 H 0.25 -0.09 -0.20 -0.55 8.40 7.81 1gd5A2 ASP 36 HA 0.07 0.24 0.78 -0.75 4.63 4.96 1gd5A2 ASP 36 HB2 0.11 0.03 -0.05 -0.04 2.71 2.75 1gd5A2 ASP 36 HB3 0.09 -0.08 0.13 -0.04 2.70 2.81 1gd5A2 LEU 37 H 0.05 0.05 0.09 -0.55 8.37 8.01 1gd5A2 LEU 37 HA -0.15 0.10 0.35 -0.75 4.35 3.90 1gd5A2 LEU 37 HB2 -0.77 -0.06 0.05 -0.04 1.64 0.82 1gd5A2 LEU 37 HB3 -0.53 0.11 0.02 -0.04 1.64 1.20 1gd5A2 LEU 37 HG -0.38 0.03 -0.01 -0.04 1.64 1.23 1gd5A2 LEU 37 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.44 1gd5A2 LEU 37 HD23 -1.09 0.02 -0.04 -0.04 0.89 -0.26 1gd5A2 SER 38 H 0.14 -0.20 -0.82 -0.55 8.46 7.03 1gd5A2 SER 38 HA 0.11 0.15 0.21 -0.75 4.49 4.21 1gd5A2 SER 38 HB2 0.01 0.23 -0.05 -0.04 3.95 4.10 1gd5A2 SER 38 HB3 0.03 -0.13 0.15 -0.04 3.93 3.94 1gd5A2 GLU 39 H 0.05 0.06 0.17 -0.55 8.60 8.34 1gd5A2 GLU 39 HA 0.09 0.07 0.56 -0.75 4.29 4.26 1gd5A2 GLU 39 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1gd5A2 GLU 39 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1gd5A2 GLU 39 HG2 0.03 0.04 0.05 -0.04 2.34 2.41 1gd5A2 GLU 39 HG3 0.04 -0.06 0.09 -0.04 2.34 2.37 1gd5A2 LYS 40 H 0.07 0.66 0.45 -0.55 8.42 9.04 1gd5A2 LYS 40 HA 0.01 0.06 0.56 -0.75 4.32 4.20 1gd5A2 LYS 40 HB2 0.27 -0.03 -0.11 -0.04 1.87 1.96 1gd5A2 LYS 40 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 1gd5A2 LYS 40 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 1gd5A2 LYS 40 HG3 -0.02 0.05 0.20 -0.04 1.46 1.64 1gd5A2 LYS 40 HD2 -0.08 0.09 -0.52 -0.04 1.69 1.13 1gd5A2 LYS 40 HD3 -0.41 -0.12 -0.12 -0.04 1.68 1.00 1gd5A2 LYS 40 HE2 -0.20 -0.09 0.02 -0.04 2.99 2.68 1gd5A2 LYS 40 HE3 -0.11 -0.10 0.02 -0.04 2.99 2.76 1gd5A2 VAL 41 H -0.02 0.22 0.22 -0.55 8.24 8.10 1gd5A2 VAL 41 HA -0.16 0.14 1.16 -0.75 4.13 4.52 1gd5A2 VAL 41 HB -0.22 0.06 0.13 -0.04 2.12 2.05 1gd5A2 VAL 41 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.69 1gd5A2 VAL 41 HG23 -0.12 -0.01 -0.07 -0.04 0.95 0.72 1gd5A2 VAL 42 H -0.28 0.79 0.44 -0.55 8.24 8.64 1gd5A2 VAL 42 HA -0.05 0.09 0.64 -0.75 4.13 4.05 1gd5A2 VAL 42 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 1gd5A2 VAL 42 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.67 1gd5A2 VAL 42 HG23 -0.27 -0.00 -0.23 -0.04 0.95 0.41 1gd5A2 TYR 43 H 0.26 0.15 0.09 -0.55 8.29 8.24 1gd5A2 TYR 43 HA 0.03 0.11 0.97 -0.75 4.56 4.91 1gd5A2 TYR 43 HB2 -0.04 0.03 -0.05 -0.04 3.06 2.96 1gd5A2 TYR 43 HB3 -0.03 -0.05 0.03 -0.04 2.98 2.89 1gd5A2 TYR 43 HD2 -0.02 -0.09 -0.07 -0.04 7.15 6.93 1gd5A2 TYR 43 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 1gd5A2 ARG 44 H 0.11 0.52 0.24 -0.55 8.46 8.77 1gd5A2 ARG 44 HA -0.07 0.14 0.82 -0.75 4.34 4.48 1gd5A2 ARG 44 HB2 -0.53 0.07 -0.02 -0.04 1.90 1.39 1gd5A2 ARG 44 HB3 -0.27 -0.02 -0.08 -0.04 1.80 1.39 1gd5A2 ARG 44 HG2 -0.43 0.07 -0.44 -0.04 1.67 0.82 1gd5A2 ARG 44 HG3 -1.67 -0.02 -0.16 -0.04 1.67 -0.22 1gd5A2 ARG 44 HD2 -0.26 0.03 -0.08 -0.04 3.22 2.87 1gd5A2 ARG 44 HD3 -0.14 -0.07 -0.04 -0.04 3.22 2.93 1gd5A2 ARG 45 H -0.10 0.19 0.15 -0.55 8.46 8.15 1gd5A2 ARG 45 HA -0.38 0.19 0.92 -0.75 4.34 4.32 1gd5A2 ARG 45 HB2 -0.37 -0.11 0.00 -0.04 1.90 1.37 1gd5A2 ARG 45 HB3 -0.61 0.07 0.11 -0.04 1.80 1.33 1gd5A2 ARG 45 HG2 -0.23 0.03 -0.19 -0.04 1.67 1.25 1gd5A2 ARG 45 HG3 -0.17 0.01 -0.07 -0.04 1.67 1.40 1gd5A2 ARG 45 HD2 -0.46 0.04 -0.01 -0.04 3.22 2.74 1gd5A2 ARG 45 HD3 -0.23 0.06 -0.01 -0.04 3.22 2.99 1gd5A2 PHE 46 H -0.44 0.29 0.20 -0.55 8.34 7.83 1gd5A2 PHE 46 HA -0.24 0.12 0.47 -0.75 4.62 4.22 1gd5A2 PHE 46 HB2 -0.31 0.07 0.09 -0.04 3.15 2.96 1gd5A2 PHE 46 HB3 -0.07 0.06 0.18 -0.04 3.06 3.19 1gd5A2 PHE 46 HD2 -0.00 0.06 0.07 -0.04 7.28 7.37 1gd5A2 PHE 46 HE2 0.08 0.08 0.04 -0.04 7.38 7.54 1gd5A2 PHE 46 HZ 0.12 0.08 0.03 -0.04 7.32 7.51 1gd5A2 THR 47 H -0.95 0.14 -0.03 -0.55 8.28 6.89 1gd5A2 THR 47 HA 0.14 0.10 0.37 -0.75 4.39 4.24 1gd5A2 THR 47 HB -0.14 0.04 0.10 -0.04 4.32 4.28 1gd5A2 THR 47 HG23 -0.44 0.01 -0.07 -0.04 1.22 0.69 1gd5A2 GLU 48 H -0.22 0.13 -0.70 -0.55 8.60 7.27 1gd5A2 GLU 48 HA -0.01 0.12 0.62 -0.75 4.29 4.27 1gd5A2 GLU 48 HB2 -0.04 0.07 0.18 -0.04 2.09 2.25 1gd5A2 GLU 48 HB3 0.04 0.08 -0.00 -0.04 1.99 2.07 1gd5A2 GLU 48 HG2 -0.05 0.10 -0.03 -0.04 2.34 2.32 1gd5A2 GLU 48 HG3 -0.15 -0.09 -0.03 -0.04 2.34 2.03 1gd5A2 ILE 49 H -0.05 0.45 0.08 -0.55 8.25 8.17 1gd5A2 ILE 49 HA 0.34 0.05 0.45 -0.75 4.18 4.26 1gd5A2 ILE 49 HB -0.06 0.06 0.18 -0.04 1.89 2.03 1gd5A2 ILE 49 HG12 0.10 -0.01 -0.01 -0.04 1.49 1.53 1gd5A2 ILE 49 HG13 0.19 0.01 0.01 -0.04 1.21 1.38 1gd5A2 ILE 49 HG23 0.25 0.01 -0.13 -0.04 0.93 1.01 1gd5A2 ILE 49 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 1gd5A2 TYR 50 H -0.14 0.48 -0.24 -0.55 8.29 7.84 1gd5A2 TYR 50 HA 0.14 0.08 0.41 -0.75 4.56 4.44 1gd5A2 TYR 50 HB2 0.11 0.03 0.06 -0.04 3.06 3.22 1gd5A2 TYR 50 HB3 0.10 0.01 -0.05 -0.04 2.98 3.00 1gd5A2 TYR 50 HD2 0.15 -0.03 -0.16 -0.04 7.15 7.07 1gd5A2 TYR 50 HE2 0.15 -0.02 -0.06 -0.04 6.85 6.88 1gd5A2 GLU 51 H 0.17 0.52 -0.11 -0.55 8.60 8.63 1gd5A2 GLU 51 HA 0.11 0.02 0.40 -0.75 4.29 4.06 1gd5A2 GLU 51 HB2 0.07 0.05 0.18 -0.04 2.09 2.34 1gd5A2 GLU 51 HB3 0.05 -0.01 0.20 -0.04 1.99 2.19 1gd5A2 GLU 51 HG2 0.03 0.01 -0.13 -0.04 2.34 2.20 1gd5A2 GLU 51 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1gd5A2 PHE 52 H 0.15 0.67 -0.18 -0.55 8.34 8.42 1gd5A2 PHE 52 HA -0.16 0.01 0.38 -0.75 4.62 4.10 1gd5A2 PHE 52 HB2 -0.70 0.01 0.08 -0.04 3.15 2.50 1gd5A2 PHE 52 HB3 -0.18 0.11 0.18 -0.04 3.06 3.13 1gd5A2 PHE 52 HD2 -0.45 0.03 -0.12 -0.04 7.28 6.70 1gd5A2 PHE 52 HE2 -0.27 0.10 -0.20 -0.04 7.38 6.97 1gd5A2 PHE 52 HZ 0.06 -0.04 -0.17 -0.04 7.32 7.13 1gd5A2 HIS 53 H 0.49 0.67 -0.05 -0.55 8.41 8.96 1gd5A2 HIS 53 HA 0.24 -0.02 0.37 -0.75 4.63 4.46 1gd5A2 HIS 53 HB2 0.28 0.07 0.16 -0.04 3.26 3.73 1gd5A2 HIS 53 HB3 0.12 0.04 0.11 -0.04 3.20 3.44 1gd5A2 HIS 53 HD2 -0.08 0.01 -0.07 -0.04 6.97 6.79 1gd5A2 HIS 53 HE1 0.23 -0.04 -0.01 -0.04 7.75 7.89 1gd5A2 LYS 54 H 0.16 0.63 -0.31 -0.55 8.42 8.35 1gd5A2 LYS 54 HA -0.04 0.01 0.40 -0.75 4.32 3.93 1gd5A2 LYS 54 HB2 0.07 0.12 0.16 -0.04 1.87 2.18 1gd5A2 LYS 54 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 1gd5A2 LYS 54 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1gd5A2 LYS 54 HG3 0.09 0.06 0.01 -0.04 1.46 1.59 1gd5A2 LYS 54 HD2 0.12 -0.03 -0.28 -0.04 1.69 1.46 1gd5A2 LYS 54 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 1gd5A2 LYS 54 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1gd5A2 LYS 54 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.90 1gd5A2 THR 55 H -0.01 0.58 -0.21 -0.55 8.28 8.09 1gd5A2 THR 55 HA -0.06 -0.02 0.52 -0.75 4.39 4.08 1gd5A2 THR 55 HB 0.01 0.13 0.20 -0.04 4.32 4.62 1gd5A2 THR 55 HG23 -0.07 -0.03 -0.03 -0.04 1.22 1.05 1gd5A2 LEU 56 H -0.14 0.65 -0.06 -0.55 8.37 8.27 1gd5A2 LEU 56 HA -0.20 -0.02 0.45 -0.75 4.35 3.82 1gd5A2 LEU 56 HB2 -0.19 0.03 0.09 -0.04 1.64 1.53 1gd5A2 LEU 56 HB3 -0.07 0.13 0.11 -0.04 1.64 1.78 1gd5A2 LEU 56 HG 0.13 0.00 -0.02 -0.04 1.64 1.71 1gd5A2 LEU 56 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1gd5A2 LEU 56 HD23 -0.33 -0.03 -0.00 -0.04 0.89 0.49 1gd5A2 LYS 57 H -0.14 0.62 -0.17 -0.55 8.42 8.17 1gd5A2 LYS 57 HA -0.03 0.10 0.31 -0.75 4.32 3.95 1gd5A2 LYS 57 HB2 -0.13 0.10 0.09 -0.04 1.87 1.89 1gd5A2 LYS 57 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.64 1gd5A2 LYS 57 HG2 -0.19 -0.07 -0.11 -0.04 1.46 1.05 1gd5A2 LYS 57 HG3 -0.43 0.13 0.04 -0.04 1.46 1.15 1gd5A2 LYS 57 HD2 -0.69 -0.01 -0.07 -0.04 1.69 0.88 1gd5A2 LYS 57 HD3 -0.28 -0.03 -0.11 -0.04 1.68 1.23 1gd5A2 LYS 57 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1gd5A2 LYS 57 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1gd5A2 GLU 58 H -0.06 0.29 -0.52 -0.55 8.60 7.77 1gd5A2 GLU 58 HA -0.04 0.04 0.50 -0.75 4.29 4.04 1gd5A2 GLU 58 HB2 -0.06 0.03 0.19 -0.04 2.09 2.21 1gd5A2 GLU 58 HB3 -0.05 -0.08 -0.03 -0.04 1.99 1.79 1gd5A2 GLU 58 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1gd5A2 GLU 58 HG3 -0.03 -0.07 -0.09 -0.04 2.34 2.11 1gd5A2 MET 59 H -0.10 0.68 0.07 -0.55 8.47 8.58 1gd5A2 MET 59 HA -0.18 -0.00 0.44 -0.75 4.52 4.03 1gd5A2 MET 59 HB2 -0.28 0.03 0.16 -0.04 2.15 2.02 1gd5A2 MET 59 HB3 -0.45 -0.08 0.04 -0.04 2.03 1.50 1gd5A2 MET 59 HG2 -0.17 -0.07 0.04 -0.04 2.63 2.40 1gd5A2 MET 59 HG3 -0.16 0.17 0.11 -0.04 2.56 2.64 1gd5A2 MET 59 HE3 -0.51 -0.00 -0.14 -0.04 2.10 1.40 1gd5A2 PHE 60 H 0.10 0.70 -0.05 -0.55 8.34 8.54 1gd5A2 PHE 60 HA -0.06 0.07 0.64 -0.75 4.62 4.51 1gd5A2 PHE 60 HB2 -0.08 0.18 0.19 -0.04 3.15 3.40 1gd5A2 PHE 60 HB3 -0.05 -0.33 0.11 -0.04 3.06 2.74 1gd5A2 PHE 60 HD2 -0.14 0.02 0.07 -0.04 7.28 7.19 1gd5A2 PHE 60 HE2 -0.14 -0.02 0.01 -0.04 7.38 7.18 1gd5A2 PHE 60 HZ -0.04 0.06 0.04 -0.04 7.32 7.33 1gd5A2 PRO 61 HA 0.00 0.41 0.50 -0.51 4.44 4.85 1gd5A2 PRO 61 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 1gd5A2 PRO 61 HB3 -0.02 0.16 0.08 -0.04 2.02 2.21 1gd5A2 PRO 61 HG2 -0.00 -0.09 0.02 -0.04 2.03 1.91 1gd5A2 PRO 61 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1gd5A2 PRO 61 HD2 -0.01 -0.07 0.24 -0.04 3.68 3.80 1gd5A2 PRO 61 HD3 -0.05 0.49 0.01 -0.04 3.65 4.05 1gd5A2 ILE 62 H 0.06 0.19 -0.25 -0.55 8.25 7.70 1gd5A2 ILE 62 HA 0.02 0.03 0.51 -0.75 4.18 4.00 1gd5A2 ILE 62 HB 0.09 0.01 0.06 -0.04 1.89 2.00 1gd5A2 ILE 62 HG12 0.04 0.05 0.07 -0.04 1.49 1.61 1gd5A2 ILE 62 HG13 0.04 0.05 0.03 -0.04 1.21 1.28 1gd5A2 ILE 62 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 1gd5A2 ILE 62 HD13 0.01 0.01 -0.04 -0.04 0.88 0.83 1gd5A2 GLU 63 H 0.10 0.20 -0.23 -0.55 8.60 8.13 1gd5A2 GLU 63 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1gd5A2 GLU 63 HB2 -0.07 -0.07 0.06 -0.04 2.09 1.97 1gd5A2 GLU 63 HB3 -0.01 0.22 -0.06 -0.04 1.99 2.10 1gd5A2 GLU 63 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 1gd5A2 GLU 63 HG3 -0.10 -0.05 0.02 -0.04 2.34 2.17 1gd5A2 ALA 64 H 0.02 0.11 -1.17 -0.55 8.40 6.81 1gd5A2 ALA 64 HA -0.01 0.15 0.70 -0.75 4.34 4.42 1gd5A2 ALA 64 HB3 -0.03 0.03 0.09 -0.04 1.41 1.44 1gd5A2 GLY 65 H 0.01 0.08 -0.28 -0.55 8.43 7.69 1gd5A2 GLY 65 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 1gd5A2 GLY 65 HA3 0.00 0.13 0.37 -0.51 4.01 4.01 1gd5A2 ALA 66 H 0.01 0.45 0.38 -0.55 8.40 8.70 1gd5A2 ALA 66 HA 0.01 0.19 0.86 -0.75 4.34 4.64 1gd5A2 ALA 66 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1gd5A2 ILE 67 H 0.02 0.22 -0.00 -0.55 8.25 7.93 1gd5A2 ILE 67 HA 0.02 0.12 0.75 -0.75 4.18 4.32 1gd5A2 ILE 67 HB 0.02 0.15 0.14 -0.04 1.89 2.16 1gd5A2 ILE 67 HG12 0.02 0.09 -0.30 -0.04 1.49 1.25 1gd5A2 ILE 67 HG13 0.02 -0.01 -0.29 -0.04 1.21 0.88 1gd5A2 ILE 67 HG23 0.03 -0.00 0.13 -0.04 0.93 1.04 1gd5A2 ILE 67 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 1gd5A2 ASN 68 H 0.01 -0.02 -0.50 -0.55 8.53 7.47 1gd5A2 ASN 68 HA 0.03 0.26 0.67 -0.75 4.76 4.97 1gd5A2 ASN 68 HB2 -0.00 -0.13 -0.35 -0.04 2.88 2.36 1gd5A2 ASN 68 HB3 -0.01 0.03 -0.18 -0.04 2.79 2.59 1gd5A2 ASN 68 HD21 0.03 0.15 -0.07 -0.04 7.03 7.09 1gd5A2 ASN 68 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 1gd5A2 PRO 69 HA 0.01 0.21 0.67 -0.51 4.44 4.82 1gd5A2 PRO 69 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 1gd5A2 PRO 69 HB3 -0.00 0.05 0.02 -0.04 2.02 2.04 1gd5A2 PRO 69 HG2 0.00 -0.04 0.09 -0.04 2.03 2.05 1gd5A2 PRO 69 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1gd5A2 PRO 69 HD2 0.01 0.02 -0.17 -0.04 3.68 3.50 1gd5A2 PRO 69 HD3 0.00 0.20 0.07 -0.04 3.65 3.88 1gd5A2 GLU 70 H 0.01 0.20 -0.05 -0.55 8.60 8.22 1gd5A2 GLU 70 HA 0.01 0.13 0.48 -0.75 4.29 4.15 1gd5A2 GLU 70 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1gd5A2 GLU 70 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 1gd5A2 GLU 70 HG2 0.01 0.15 0.09 -0.04 2.34 2.55 1gd5A2 GLU 70 HG3 0.01 -0.21 -0.02 -0.04 2.34 2.09 1gd5A2 ASN 71 H 0.02 0.04 -0.59 -0.55 8.53 7.45 1gd5A2 ASN 71 HA 0.02 0.18 0.64 -0.75 4.76 4.85 1gd5A2 ASN 71 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.79 1gd5A2 ASN 71 HB3 0.03 0.25 0.12 -0.04 2.79 3.15 1gd5A2 ASN 71 HD21 0.04 0.13 0.20 -0.04 7.03 7.36 1gd5A2 ASN 71 HD22 0.03 -0.04 0.11 -0.04 7.74 7.80 1gd5A2 ARG 72 H 0.03 0.30 -0.73 -0.55 8.46 7.51 1gd5A2 ARG 72 HA 0.07 0.20 0.51 -0.75 4.34 4.36 1gd5A2 ARG 72 HB2 0.03 0.06 0.24 -0.04 1.90 2.20 1gd5A2 ARG 72 HB3 0.05 -0.08 0.17 -0.04 1.80 1.90 1gd5A2 ARG 72 HG2 0.14 -0.07 0.03 -0.04 1.67 1.72 1gd5A2 ARG 72 HG3 0.11 0.10 0.04 -0.04 1.67 1.88 1gd5A2 ARG 72 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1gd5A2 ARG 72 HD3 0.05 -0.08 0.03 -0.04 3.22 3.17 1gd5A2 ILE 73 H 0.06 0.60 0.12 -0.55 8.25 8.49 1gd5A2 ILE 73 HA 0.04 0.10 0.66 -0.75 4.18 4.22 1gd5A2 ILE 73 HB 0.05 0.03 0.03 -0.04 1.89 1.96 1gd5A2 ILE 73 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.38 1gd5A2 ILE 73 HG13 0.02 0.02 -0.14 -0.04 1.21 1.07 1gd5A2 ILE 73 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1gd5A2 ILE 73 HD13 0.03 0.00 -0.32 -0.04 0.88 0.55 1gd5A2 ILE 74 H 0.09 0.09 0.22 -0.55 8.25 8.10 1gd5A2 ILE 74 HA 0.14 -0.01 0.38 -0.75 4.18 3.94 1gd5A2 ILE 74 HB 0.16 0.01 0.11 -0.04 1.89 2.13 1gd5A2 ILE 74 HG12 0.18 -0.08 0.09 -0.04 1.49 1.64 1gd5A2 ILE 74 HG13 0.11 -0.02 0.23 -0.04 1.21 1.48 1gd5A2 ILE 74 HG23 0.30 0.05 -0.01 -0.04 0.93 1.23 1gd5A2 ILE 74 HD13 0.10 -0.00 0.07 -0.04 0.88 1.00 1gd5A2 PRO 75 HA -0.15 0.10 0.38 -0.51 4.44 4.26 1gd5A2 PRO 75 HB2 -0.11 0.04 0.09 -0.04 2.28 2.25 1gd5A2 PRO 75 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 1gd5A2 PRO 75 HG2 -0.45 0.03 -0.03 -0.04 2.03 1.54 1gd5A2 PRO 75 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1gd5A2 PRO 75 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1gd5A2 PRO 75 HD3 0.11 0.16 0.13 -0.04 3.65 4.01 1gd5A2 HIS 76 H -0.34 0.08 0.00 -0.55 8.41 7.60 1gd5A2 HIS 76 HA -0.02 0.12 0.43 -0.75 4.63 4.40 1gd5A2 HIS 76 HB2 -0.03 -0.10 0.12 -0.04 3.26 3.22 1gd5A2 HIS 76 HB3 0.01 0.19 -0.01 -0.04 3.20 3.35 1gd5A2 HIS 76 HD2 0.02 0.30 -0.30 -0.04 6.97 6.94 1gd5A2 HIS 76 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 1gd5A2 LEU 77 H 0.24 0.07 0.06 -0.55 8.37 8.20 1gd5A2 LEU 77 HA -0.01 -0.00 0.36 -0.75 4.35 3.95 1gd5A2 LEU 77 HB2 -0.09 0.17 0.24 -0.04 1.64 1.92 1gd5A2 LEU 77 HB3 -0.08 -0.02 0.11 -0.04 1.64 1.61 1gd5A2 LEU 77 HG -0.22 -0.13 -0.45 -0.04 1.64 0.80 1gd5A2 LEU 77 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1gd5A2 LEU 77 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 1gd5A2 PRO 78 HA -0.54 0.10 0.39 -0.51 4.44 3.87 1gd5A2 PRO 78 HB2 -2.73 0.05 0.12 -0.04 2.28 -0.32 1gd5A2 PRO 78 HB3 -1.15 0.02 0.10 -0.04 2.02 0.95 1gd5A2 PRO 78 HG2 -0.57 0.04 -0.06 -0.04 2.03 1.41 1gd5A2 PRO 78 HG3 -0.39 0.02 0.04 -0.04 2.03 1.66 1gd5A2 PRO 78 HD2 -0.14 0.08 0.16 -0.04 3.68 3.74 1gd5A2 PRO 78 HD3 -0.16 0.10 0.15 -0.04 3.65 3.70 1gd5A2 ALA 79 H -0.90 0.07 0.12 -0.55 8.40 7.15 1gd5A2 ALA 79 HA -0.28 0.11 0.53 -0.75 4.34 3.95 1gd5A2 ALA 79 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 1gd5A2 PRO 80 HA -0.05 0.03 0.51 -0.51 4.44 4.43 1gd5A2 PRO 80 HB2 -0.09 -0.02 0.15 -0.04 2.28 2.28 1gd5A2 PRO 80 HB3 -0.06 0.10 0.25 -0.04 2.02 2.27 1gd5A2 PRO 80 HG2 -0.41 0.06 0.04 -0.04 2.03 1.68 1gd5A2 PRO 80 HG3 -0.49 0.02 0.13 -0.04 2.03 1.65 1gd5A2 PRO 80 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1gd5A2 PRO 80 HD3 0.07 0.15 0.21 -0.04 3.65 4.03 1gd5A2 LYS 81 H 0.06 0.03 0.20 -0.55 8.42 8.15 1gd5A2 LYS 81 HA 0.07 -0.09 0.32 -0.75 4.32 3.87 1gd5A2 LYS 81 HB2 0.05 -0.01 0.15 -0.04 1.87 2.01 1gd5A2 LYS 81 HB3 0.04 -0.02 -0.24 -0.04 1.79 1.53 1gd5A2 LYS 81 HG2 0.21 0.18 0.13 -0.04 1.46 1.94 1gd5A2 LYS 81 HG3 0.06 -0.04 0.15 -0.04 1.46 1.59 1gd5A2 LYS 81 HD2 0.08 -0.04 0.03 -0.04 1.69 1.72 1gd5A2 LYS 81 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 1gd5A2 LYS 81 HE2 0.13 -0.01 0.01 -0.04 2.99 3.07 1gd5A2 LYS 81 HE3 0.15 0.03 0.00 -0.04 2.99 3.13 1gd5A2 TRP 82 H 0.18 -0.08 -0.04 -0.55 7.97 7.48 1gd5A2 TRP 82 HA -0.33 0.22 0.72 -0.75 4.62 4.47 1gd5A2 TRP 82 HB2 -0.53 -0.02 0.02 -0.04 3.23 2.66 1gd5A2 TRP 82 HB3 -1.09 0.01 -0.01 -0.04 3.23 2.11 1gd5A2 TRP 82 HD1 -0.12 -0.03 -0.65 -0.04 7.22 6.38 1gd5A2 TRP 82 HE1 -0.06 -0.02 -0.07 -0.04 10.20 10.01 1gd5A2 TRP 82 HE3 -0.19 -0.01 -0.01 -0.04 7.59 7.34 1gd5A2 TRP 82 HZ2 -0.04 0.01 0.01 -0.04 7.44 7.37 1gd5A2 TRP 82 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1gd5A2 TRP 82 HH2 -0.02 0.02 0.01 -0.04 7.19 7.15 1gd5A2 PHE 83 H 0.09 -0.13 -0.05 -0.55 8.34 7.70 1gd5A2 PHE 83 HA 0.08 0.27 0.59 -0.75 4.62 4.81 1gd5A2 PHE 83 HB2 0.07 -0.08 -0.15 -0.04 3.15 2.96 1gd5A2 PHE 83 HB3 0.07 0.02 0.05 -0.04 3.06 3.15 1gd5A2 PHE 83 HD2 0.08 0.04 -0.07 -0.04 7.28 7.30 1gd5A2 PHE 83 HE2 0.10 0.03 -0.05 -0.04 7.38 7.42 1gd5A2 PHE 83 HZ 0.23 0.03 -0.05 -0.04 7.32 7.49 1gd5A2 ASP 84 H 0.08 0.23 -0.27 -0.55 8.40 7.89 1gd5A2 ASP 84 HA 0.07 -0.07 0.33 -0.75 4.63 4.21 1gd5A2 ASP 84 HB2 0.04 0.06 0.08 -0.04 2.71 2.86 1gd5A2 ASP 84 HB3 0.04 0.06 0.08 -0.04 2.70 2.83 1gd5A2 GLY 85 H 0.08 0.10 0.34 -0.55 8.43 8.40 1gd5A2 GLY 85 HA2 0.04 0.12 0.38 -0.51 4.01 4.04 1gd5A2 GLY 85 HA3 0.06 0.15 0.55 -0.51 4.01 4.25 1gd5A2 GLN 86 H 0.04 0.29 0.20 -0.55 8.47 8.45 1gd5A2 GLN 86 HA 0.04 0.07 0.52 -0.75 4.36 4.23 1gd5A2 GLN 86 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1gd5A2 GLN 86 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 1gd5A2 GLN 86 HG2 0.02 0.01 0.09 -0.04 2.40 2.48 1gd5A2 GLN 86 HG3 0.02 -0.01 0.13 -0.04 2.39 2.49 1gd5A2 GLN 86 HE21 0.02 -0.04 0.05 -0.04 6.97 6.96 1gd5A2 GLN 86 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 1gd5A2 ARG 87 H 0.07 0.18 -0.34 -0.55 8.46 7.82 1gd5A2 ARG 87 HA 0.03 0.17 0.56 -0.75 4.34 4.35 1gd5A2 ARG 87 HB2 0.11 0.14 0.06 -0.04 1.90 2.18 1gd5A2 ARG 87 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 1gd5A2 ARG 87 HG2 -0.06 0.06 -0.03 -0.04 1.67 1.59 1gd5A2 ARG 87 HG3 -0.01 -0.09 -0.06 -0.04 1.67 1.47 1gd5A2 ARG 87 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1gd5A2 ARG 87 HD3 -0.29 0.03 -0.01 -0.04 3.22 2.91 1gd5A2 ALA 88 H 0.10 0.37 -0.29 -0.55 8.40 8.03 1gd5A2 ALA 88 HA 0.11 0.13 0.76 -0.75 4.34 4.59 1gd5A2 ALA 88 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 1gd5A2 ALA 89 H 0.06 0.16 -0.10 -0.55 8.40 7.97 1gd5A2 ALA 89 HA 0.06 0.13 0.63 -0.75 4.34 4.40 1gd5A2 ALA 89 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1gd5A2 GLU 90 H 0.05 0.55 0.13 -0.55 8.60 8.77 1gd5A2 GLU 90 HA 0.04 0.06 0.25 -0.75 4.29 3.89 1gd5A2 GLU 90 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 1gd5A2 GLU 90 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1gd5A2 GLU 90 HG2 0.03 0.01 0.02 -0.04 2.34 2.37 1gd5A2 GLU 90 HG3 0.03 -0.02 0.16 -0.04 2.34 2.46 1gd5A2 ASN 91 H 0.05 -0.01 -1.08 -0.55 8.53 6.95 1gd5A2 ASN 91 HA 0.02 0.16 0.58 -0.75 4.76 4.76 1gd5A2 ASN 91 HB2 0.07 0.22 0.04 -0.04 2.88 3.17 1gd5A2 ASN 91 HB3 0.04 -0.10 0.01 -0.04 2.79 2.70 1gd5A2 ASN 91 HD21 0.00 -0.17 -0.20 -0.04 7.03 6.62 1gd5A2 ASN 91 HD22 -0.12 0.66 -0.15 -0.04 7.74 8.09 1gd5A2 ARG 92 H 0.06 0.26 -0.04 -0.55 8.46 8.19 1gd5A2 ARG 92 HA 0.17 0.12 0.55 -0.75 4.34 4.43 1gd5A2 ARG 92 HB2 0.21 -0.04 0.15 -0.04 1.90 2.18 1gd5A2 ARG 92 HB3 0.06 0.03 0.20 -0.04 1.80 2.04 1gd5A2 ARG 92 HG2 0.10 0.15 0.20 -0.04 1.67 2.09 1gd5A2 ARG 92 HG3 0.23 -0.02 -0.15 -0.04 1.67 1.69 1gd5A2 ARG 92 HD2 0.07 -0.01 0.04 -0.04 3.22 3.28 1gd5A2 ARG 92 HD3 -0.09 -0.05 0.09 -0.04 3.22 3.12 1gd5A2 GLN 93 H 0.10 0.58 -0.13 -0.55 8.47 8.47 1gd5A2 GLN 93 HA 0.12 0.06 0.47 -0.75 4.36 4.26 1gd5A2 GLN 93 HB2 0.08 -0.00 -0.13 -0.04 2.15 2.06 1gd5A2 GLN 93 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 1gd5A2 GLN 93 HG2 0.20 -0.00 -0.04 -0.04 2.40 2.53 1gd5A2 GLN 93 HG3 0.16 0.03 0.02 -0.04 2.39 2.56 1gd5A2 GLN 93 HE21 0.28 0.01 -0.03 -0.04 6.97 7.19 1gd5A2 GLN 93 HE22 0.21 -0.01 -0.02 -0.04 7.69 7.82 1gd5A2 GLY 94 H 0.05 0.13 -0.86 -0.55 8.43 7.21 1gd5A2 GLY 94 HA2 0.00 0.12 0.74 -0.51 4.01 4.36 1gd5A2 GLY 94 HA3 0.00 0.20 0.28 -0.51 4.01 3.99 1gd5A2 THR 95 H 0.04 0.61 0.14 -0.55 8.28 8.52 1gd5A2 THR 95 HA -0.01 0.06 0.49 -0.75 4.39 4.17 1gd5A2 THR 95 HB 0.13 -0.10 0.21 -0.04 4.32 4.52 1gd5A2 THR 95 HG23 0.10 0.01 -0.05 -0.04 1.22 1.23 1gd5A2 LEU 96 H 0.08 0.47 -0.02 -0.55 8.37 8.36 1gd5A2 LEU 96 HA 0.04 0.07 0.48 -0.75 4.35 4.18 1gd5A2 LEU 96 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 1gd5A2 LEU 96 HB3 -0.10 0.06 0.14 -0.04 1.64 1.69 1gd5A2 LEU 96 HG -1.78 0.00 -0.08 -0.04 1.64 -0.25 1gd5A2 LEU 96 HD13 -0.20 -0.01 -0.31 -0.04 0.93 0.36 1gd5A2 LEU 96 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 1gd5A2 THR 97 H -0.03 0.12 -0.43 -0.55 8.28 7.40 1gd5A2 THR 97 HA -0.09 -0.01 0.29 -0.75 4.39 3.82 1gd5A2 THR 97 HB -0.02 0.04 -0.06 -0.04 4.32 4.24 1gd5A2 THR 97 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 1gd5A2 GLU 98 H -0.00 0.42 -0.56 -0.55 8.60 7.92 1gd5A2 GLU 98 HA -0.01 0.08 0.76 -0.75 4.29 4.36 1gd5A2 GLU 98 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1gd5A2 GLU 98 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1gd5A2 GLU 98 HG2 0.01 0.01 -0.05 -0.04 2.34 2.28 1gd5A2 GLU 98 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1gd5A2 TYR 99 H 0.09 0.60 0.02 -0.55 8.29 8.45 1gd5A2 TYR 99 HA -0.06 0.03 0.47 -0.75 4.56 4.24 1gd5A2 TYR 99 HB2 -0.05 0.16 0.18 -0.04 3.06 3.31 1gd5A2 TYR 99 HB3 -0.06 -0.03 0.05 -0.04 2.98 2.90 1gd5A2 TYR 99 HD2 -0.04 -0.03 0.02 -0.04 7.15 7.05 1gd5A2 TYR 99 HE2 0.15 0.00 -0.01 -0.04 6.85 6.95 1gd5A2 CYS 100 H 0.00 0.74 -0.19 -0.55 8.50 8.50 1gd5A2 CYS 100 HA -0.15 0.01 0.38 -0.75 4.58 4.07 1gd5A2 CYS 100 HB2 -0.08 -0.02 -0.04 -0.04 2.97 2.80 1gd5A2 CYS 100 HB3 -0.15 0.08 -0.01 -0.04 2.97 2.85 1gd5A2 SER 101 H -0.06 0.30 -0.27 -0.55 8.46 7.87 1gd5A2 SER 101 HA -0.07 0.05 0.44 -0.75 4.49 4.16 1gd5A2 SER 101 HB2 -0.06 -0.00 0.12 -0.04 3.95 3.97 1gd5A2 SER 101 HB3 -0.03 0.12 0.13 -0.04 3.93 4.11 1gd5A2 THR 102 H -0.01 0.59 -0.18 -0.55 8.28 8.13 1gd5A2 THR 102 HA 0.00 0.03 0.56 -0.75 4.39 4.23 1gd5A2 THR 102 HB 0.16 0.03 0.08 -0.04 4.32 4.55 1gd5A2 THR 102 HG23 0.12 0.03 -0.12 -0.04 1.22 1.20 1gd5A2 LEU 103 H -0.22 0.76 -0.04 -0.55 8.37 8.33 1gd5A2 LEU 103 HA -0.21 0.00 0.46 -0.75 4.35 3.84 1gd5A2 LEU 103 HB2 -0.63 0.31 0.18 -0.04 1.64 1.46 1gd5A2 LEU 103 HB3 -0.43 -0.02 -0.00 -0.04 1.64 1.15 1gd5A2 LEU 103 HG -1.45 -0.01 0.02 -0.04 1.64 0.16 1gd5A2 LEU 103 HD13 -1.01 -0.01 -0.08 -0.04 0.93 -0.21 1gd5A2 LEU 103 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.46 1gd5A2 MET 104 H -0.13 0.28 -0.46 -0.55 8.47 7.61 1gd5A2 MET 104 HA -0.07 0.07 0.54 -0.75 4.52 4.30 1gd5A2 MET 104 HB2 -0.07 0.18 0.09 -0.04 2.15 2.30 1gd5A2 MET 104 HB3 -0.04 -0.02 0.14 -0.04 2.03 2.07 1gd5A2 MET 104 HG2 -0.13 0.01 -0.04 -0.04 2.63 2.43 1gd5A2 MET 104 HG3 -0.06 -0.11 0.10 -0.04 2.56 2.45 1gd5A2 MET 104 HE3 -0.16 0.04 -0.26 -0.04 2.10 1.68 1gd5A2 SER 105 H -0.04 0.12 -0.53 -0.55 8.46 7.47 1gd5A2 SER 105 HA -0.02 0.12 0.86 -0.75 4.49 4.70 1gd5A2 SER 105 HB2 -0.01 0.13 0.04 -0.04 3.95 4.08 1gd5A2 SER 105 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1gd5A2 LEU 106 H 0.00 0.58 0.06 -0.55 8.37 8.47 1gd5A2 LEU 106 HA 0.03 0.04 0.33 -0.75 4.35 4.00 1gd5A2 LEU 106 HB2 0.01 0.12 0.01 -0.04 1.64 1.74 1gd5A2 LEU 106 HB3 0.03 -0.24 -0.00 -0.04 1.64 1.39 1gd5A2 LEU 106 HG 0.09 0.14 0.04 -0.04 1.64 1.87 1gd5A2 LEU 106 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 1gd5A2 LEU 106 HD23 0.11 -0.02 0.04 -0.04 0.89 0.98 1gd5A2 PRO 107 HA -0.00 0.22 0.64 -0.51 4.44 4.79 1gd5A2 PRO 107 HB2 0.00 -0.02 0.12 -0.04 2.28 2.33 1gd5A2 PRO 107 HB3 0.00 0.09 0.15 -0.04 2.02 2.23 1gd5A2 PRO 107 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1gd5A2 PRO 107 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1gd5A2 PRO 107 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 1gd5A2 PRO 107 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 1gd5A2 THR 108 H -0.00 0.20 -0.30 -0.55 8.28 7.64 1gd5A2 THR 108 HA -0.03 0.08 0.63 -0.75 4.39 4.32 1gd5A2 THR 108 HB -0.11 -0.12 0.23 -0.04 4.32 4.28 1gd5A2 THR 108 HG23 -0.05 0.02 0.03 -0.04 1.22 1.19 1gd5A2 LYS 109 H -0.01 0.50 -1.04 -0.55 8.42 7.32 1gd5A2 LYS 109 HA -0.02 0.11 0.48 -0.75 4.32 4.14 1gd5A2 LYS 109 HB2 -0.02 0.28 0.04 -0.04 1.87 2.13 1gd5A2 LYS 109 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1gd5A2 LYS 109 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.43 1gd5A2 LYS 109 HG3 -0.02 0.12 0.01 -0.04 1.46 1.53 1gd5A2 LYS 109 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1gd5A2 LYS 109 HD3 -0.02 -0.07 -0.08 -0.04 1.68 1.47 1gd5A2 LYS 109 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 1gd5A2 LYS 109 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.90 1gd5A2 ILE 110 H -0.02 0.07 -0.34 -0.55 8.25 7.42 1gd5A2 ILE 110 HA -0.00 0.18 0.67 -0.75 4.18 4.28 1gd5A2 ILE 110 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 1gd5A2 ILE 110 HG12 -0.02 0.05 -0.04 -0.04 1.49 1.43 1gd5A2 ILE 110 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1gd5A2 ILE 110 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1gd5A2 ILE 110 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1gd5A2 SER 111 H -0.04 -0.01 -0.15 -0.55 8.46 7.72 1gd5A2 SER 111 HA 0.02 0.15 0.55 -0.75 4.49 4.46 1gd5A2 SER 111 HB2 -0.27 0.02 0.11 -0.04 3.95 3.77 1gd5A2 SER 111 HB3 -0.40 0.03 0.05 -0.04 3.93 3.58 1gd5A2 ARG 112 H -0.10 0.60 0.04 -0.55 8.46 8.45 1gd5A2 ARG 112 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1gd5A2 ARG 112 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 1gd5A2 ARG 112 HB3 -0.01 0.09 0.05 -0.04 1.80 1.89 1gd5A2 ARG 112 HG2 0.04 0.16 0.00 -0.04 1.67 1.83 1gd5A2 ARG 112 HG3 0.05 -0.06 -0.20 -0.04 1.67 1.42 1gd5A2 ARG 112 HD2 0.39 -0.01 -0.02 -0.04 3.22 3.54 1gd5A2 ARG 112 HD3 0.34 -0.11 0.10 -0.04 3.22 3.51 1gd5A2 CYS 113 H 0.01 0.15 -0.54 -0.55 8.50 7.57 1gd5A2 CYS 113 HA 0.03 -0.01 0.31 -0.75 4.58 4.17 1gd5A2 CYS 113 HB2 0.04 0.22 0.20 -0.04 2.97 3.40 1gd5A2 CYS 113 HB3 0.07 0.16 0.06 -0.04 2.97 3.22 1gd5A2 PRO 114 HA 0.15 0.03 0.40 -0.51 4.44 4.51 1gd5A2 PRO 114 HB2 0.16 0.03 -0.02 -0.04 2.28 2.40 1gd5A2 PRO 114 HB3 0.15 0.02 0.08 -0.04 2.02 2.23 1gd5A2 PRO 114 HG2 0.20 0.09 0.01 -0.04 2.03 2.28 1gd5A2 PRO 114 HG3 0.16 0.03 0.04 -0.04 2.03 2.22 1gd5A2 PRO 114 HD2 0.10 0.21 -0.31 -0.04 3.68 3.64 1gd5A2 PRO 114 HD3 0.14 0.11 0.08 -0.04 3.65 3.93 1gd5A2 HIS 115 H 0.23 0.31 -0.37 -0.55 8.41 8.04 1gd5A2 HIS 115 HA 0.13 0.05 0.46 -0.75 4.63 4.51 1gd5A2 HIS 115 HB2 0.08 0.03 0.10 -0.04 3.26 3.44 1gd5A2 HIS 115 HB3 0.21 0.05 0.11 -0.04 3.20 3.52 1gd5A2 HIS 115 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1gd5A2 HIS 115 HE1 -0.87 0.24 0.09 -0.04 7.75 7.16 1gd5A2 LEU 116 H 0.19 0.70 -0.01 -0.55 8.37 8.70 1gd5A2 LEU 116 HA 0.03 0.02 0.24 -0.75 4.35 3.88 1gd5A2 LEU 116 HB2 -0.09 0.07 0.00 -0.04 1.64 1.58 1gd5A2 LEU 116 HB3 -0.20 0.04 0.02 -0.04 1.64 1.46 1gd5A2 LEU 116 HG -0.51 0.03 -0.07 -0.04 1.64 1.04 1gd5A2 LEU 116 HD13 -0.46 -0.01 -0.18 -0.04 0.93 0.24 1gd5A2 LEU 116 HD23 -1.73 -0.03 -0.05 -0.04 0.89 -0.96 1gd5A2 LEU 117 H 0.01 0.69 -0.08 -0.55 8.37 8.44 1gd5A2 LEU 117 HA 0.03 -0.06 0.46 -0.75 4.35 4.03 1gd5A2 LEU 117 HB2 0.13 0.08 0.10 -0.04 1.64 1.90 1gd5A2 LEU 117 HB3 0.22 0.01 0.01 -0.04 1.64 1.84 1gd5A2 LEU 117 HG -0.10 -0.11 -0.07 -0.04 1.64 1.32 1gd5A2 LEU 117 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.84 1gd5A2 LEU 117 HD23 0.19 -0.03 -0.07 -0.04 0.89 0.94 1gd5A2 ASP 118 H 0.14 0.58 -0.37 -0.55 8.40 8.21 1gd5A2 ASP 118 HA 0.15 -0.03 0.49 -0.75 4.63 4.49 1gd5A2 ASP 118 HB2 0.18 0.17 0.23 -0.04 2.71 3.25 1gd5A2 ASP 118 HB3 0.12 -0.09 0.10 -0.04 2.70 2.79 1gd5A2 PHE 119 H 0.10 0.51 -0.48 -0.55 8.34 7.92 1gd5A2 PHE 119 HA -0.01 0.03 0.61 -0.75 4.62 4.50 1gd5A2 PHE 119 HB2 -0.44 0.09 0.18 -0.04 3.15 2.94 1gd5A2 PHE 119 HB3 -0.82 0.01 0.04 -0.04 3.06 2.25 1gd5A2 PHE 119 HD2 -0.80 -0.01 -0.05 -0.04 7.28 6.38 1gd5A2 PHE 119 HE2 -0.96 -0.04 -0.09 -0.04 7.38 6.25 1gd5A2 PHE 119 HZ -0.32 -0.03 -0.02 -0.04 7.32 6.91 1gd5A2 PHE 120 H 0.20 0.45 0.01 -0.55 8.34 8.44 1gd5A2 PHE 120 HA 0.09 0.08 0.62 -0.75 4.62 4.66 1gd5A2 PHE 120 HB2 0.07 0.08 0.13 -0.04 3.15 3.39 1gd5A2 PHE 120 HB3 0.16 -0.01 -0.11 -0.04 3.06 3.06 1gd5A2 PHE 120 HD2 -0.25 0.01 -0.35 -0.04 7.28 6.64 1gd5A2 PHE 120 HE2 -0.46 -0.02 -0.18 -0.04 7.38 6.69 1gd5A2 PHE 120 HZ -0.31 -0.01 -0.13 -0.04 7.32 6.82 1gd5A2 LYS 121 H 0.40 0.72 0.25 -0.55 8.42 9.23 1gd5A2 LYS 121 HA 0.28 0.04 0.38 -0.75 4.32 4.26 1gd5A2 LYS 121 HB2 0.16 -0.04 0.09 -0.04 1.87 2.04 1gd5A2 LYS 121 HB3 0.50 0.02 0.15 -0.04 1.79 2.42 1gd5A2 LYS 121 HG2 0.18 -0.02 -0.09 -0.04 1.46 1.48 1gd5A2 LYS 121 HG3 0.12 -0.03 -0.17 -0.04 1.46 1.33 1gd5A2 LYS 121 HD2 0.21 -0.05 -0.29 -0.04 1.69 1.51 1gd5A2 LYS 121 HD3 0.12 -0.03 -0.10 -0.04 1.68 1.63 1gd5A2 LYS 121 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1gd5A2 LYS 121 HE3 0.26 -0.01 0.01 -0.04 2.99 3.21 1gd5A2 VAL 122 H 0.20 0.03 -0.58 -0.55 8.24 7.33 1gd5A2 VAL 122 HA 0.09 0.12 0.62 -0.75 4.13 4.21 1gd5A2 VAL 122 HB 0.11 0.17 0.02 -0.04 2.12 2.38 1gd5A2 VAL 122 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1gd5A2 VAL 122 HG23 0.10 -0.03 -0.03 -0.04 0.95 0.95 1gd5A2 ARG 123 H 0.18 0.11 -0.37 -0.55 8.46 7.83 1gd5A2 ARG 123 HA 0.15 0.15 0.40 -0.75 4.34 4.28 1gd5A2 ARG 123 HB2 0.13 -0.30 0.26 -0.04 1.90 1.95 1gd5A2 ARG 123 HB3 0.15 0.17 0.16 -0.04 1.80 2.24 1gd5A2 ARG 123 HG2 0.12 0.13 -0.77 -0.04 1.67 1.11 1gd5A2 ARG 123 HG3 0.09 -0.14 0.01 -0.04 1.67 1.59 1gd5A2 ARG 123 HD2 0.11 -0.11 0.13 -0.04 3.22 3.32 1gd5A2 ARG 123 HD3 0.12 0.13 -0.01 -0.04 3.22 3.42 1gd5A2 PRO 124 HA 0.03 0.06 0.39 -0.51 4.44 4.41 1gd5A2 PRO 124 HB2 0.01 0.08 0.17 -0.04 2.28 2.49 1gd5A2 PRO 124 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1gd5A2 PRO 124 HG2 0.03 -0.04 0.00 -0.04 2.03 1.98 1gd5A2 PRO 124 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 1gd5A2 PRO 124 HD2 0.11 0.17 0.14 -0.04 3.68 4.05 1gd5A2 PRO 124 HD3 0.08 0.11 -0.09 -0.04 3.65 3.71 1gd5A2 ASP 125 H 0.06 0.24 -0.86 -0.55 8.40 7.30 1gd5A2 ASP 125 HA -0.05 0.07 0.38 -0.75 4.63 4.27 1gd5A2 ASP 125 HB2 -0.01 0.03 -0.35 -0.04 2.71 2.34 1gd5A2 ASP 125 HB3 0.08 0.16 -0.18 -0.04 2.70 2.71 1gd5A2 ASP 126 H 0.06 0.41 0.26 -0.55 8.40 8.58 1gd5A2 ASP 126 HA -0.08 0.13 0.84 -0.75 4.63 4.76 1gd5A2 ASP 126 HB2 0.31 -0.08 0.19 -0.04 2.71 3.09 1gd5A2 ASP 126 HB3 0.12 0.18 0.32 -0.04 2.70 3.28 1gd5A2 LEU 127 H 0.03 0.30 0.25 -0.55 8.37 8.40 1gd5A2 LEU 127 HA -0.03 0.13 0.66 -0.75 4.35 4.36 1gd5A2 LEU 127 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 1gd5A2 LEU 127 HB3 0.00 0.01 0.18 -0.04 1.64 1.80 1gd5A2 LEU 127 HG 0.01 0.06 -0.22 -0.04 1.64 1.45 1gd5A2 LEU 127 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1gd5A2 LEU 127 HD23 -0.01 -0.01 0.08 -0.04 0.89 0.91 1gd5A2 LYS 128 H -0.01 -0.03 -0.05 -0.55 8.42 7.78 1gd5A2 LYS 128 HA -0.01 0.17 0.53 -0.75 4.32 4.26 1gd5A2 LYS 128 HB2 0.02 0.06 -0.16 -0.04 1.87 1.75 1gd5A2 LYS 128 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 1gd5A2 LYS 128 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1gd5A2 LYS 128 HG3 0.01 0.17 -0.03 -0.04 1.46 1.57 1gd5A2 LYS 128 HD2 0.03 0.13 -0.08 -0.04 1.69 1.73 1gd5A2 LYS 128 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1gd5A2 LYS 128 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1gd5A2 LYS 128 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1gd5A2 LEU 129 H -0.04 0.00 -0.21 -0.55 8.37 7.57 1gd5A2 LEU 129 HA -0.06 0.19 0.23 -0.75 4.35 3.96 1gd5A2 LEU 129 HB2 -0.06 -0.01 -0.14 -0.04 1.64 1.38 1gd5A2 LEU 129 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.50 1gd5A2 LEU 129 HG -0.12 -0.21 -0.58 -0.04 1.64 0.69 1gd5A2 LEU 129 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.66 1gd5A2 LEU 129 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.64 1gd5A2 PRO 130 HA -0.02 0.18 0.36 -0.51 4.44 4.44 1gd5A2 PRO 130 HB2 -0.01 0.04 0.13 -0.04 2.28 2.41 1gd5A2 PRO 130 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 1gd5A2 PRO 130 HG2 -0.16 0.02 0.08 -0.04 2.03 1.93 1gd5A2 PRO 130 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 1gd5A2 PRO 130 HD2 -0.07 0.11 0.13 -0.04 3.68 3.81 1gd5A2 PRO 130 HD3 -0.09 0.08 0.21 -0.04 3.65 3.80