============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 1 0.900 -7.841 -23.438 -23.528 -99.200 -91.000 HIS 8 0.900 -0.023 -27.830 -9.607 -99.200 -91.000 TYR 21 0.840 -6.088 -6.745 3.383 -99.200 -91.000 PHE 23 1.000 -3.393 -3.654 8.159 -99.200 -91.000 HIS 34 0.900 -9.598 -4.673 -14.313 -99.200 -91.000 TYR 37 0.840 -9.432 -12.790 -10.043 -99.200 -91.000 HIS 40 0.900 -10.716 -27.023 -8.078 -99.200 -91.000 PHE 54 1.000 -4.554 -7.168 -4.278 -99.200 -91.000 PHE 61 1.000 -9.067 -1.806 5.146 -99.200 -91.000 PHE 74 1.000 -5.547 8.680 22.494 -99.200 -91.000 PHE 93 1.000 -14.766 6.700 27.160 -99.200 -91.000 PHE 100 1.000 -11.939 1.684 27.671 -99.200 -91.000 TYR 103 0.840 -11.421 -1.892 23.732 -99.200 -91.000 HIS 111 0.900 -18.340 0.691 16.458 -99.200 -91.000 HIS 124 0.900 -13.819 19.308 23.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gn5A1 HIS 0 HA 0.00 -0.05 0.18 -0.75 4.63 4.01 3gn5A1 HIS 0 HB2 0.00 -0.01 0.12 -0.04 3.26 3.33 3gn5A1 HIS 0 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.12 3gn5A1 HIS 0 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 3gn5A1 HIS 0 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 3gn5A1 MET 1 H 0.05 0.16 0.12 -0.55 8.47 8.26 3gn5A1 MET 1 HA 0.04 0.19 1.00 -0.75 4.52 5.00 3gn5A1 MET 1 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 3gn5A1 MET 1 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 3gn5A1 MET 1 HG2 0.01 -0.02 0.06 -0.04 2.63 2.63 3gn5A1 MET 1 HG3 0.01 0.05 -0.32 -0.04 2.56 2.26 3gn5A1 MET 1 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 3gn5A1 LYS 2 H 0.04 0.19 0.10 -0.55 8.42 8.19 3gn5A1 LYS 2 HA 0.03 0.14 0.59 -0.75 4.32 4.34 3gn5A1 LYS 2 HB2 0.05 -0.02 0.01 -0.04 1.87 1.86 3gn5A1 LYS 2 HB3 0.05 0.04 -0.14 -0.04 1.79 1.70 3gn5A1 CYS 3 H 0.02 0.64 0.15 -0.55 8.50 8.76 3gn5A1 CYS 3 HA -0.01 0.15 0.33 -0.75 4.58 4.29 3gn5A1 CYS 3 HB2 0.01 0.03 -0.03 -0.04 2.97 2.94 3gn5A1 CYS 3 HB3 -0.00 -0.13 0.14 -0.04 2.97 2.93 3gn5A1 PRO 4 HA 0.01 0.20 0.56 -0.51 4.44 4.71 3gn5A1 PRO 4 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 3gn5A1 PRO 4 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3gn5A1 PRO 4 HG2 -0.04 0.02 -0.09 -0.04 2.03 1.88 3gn5A1 PRO 4 HG3 -0.02 0.05 0.01 -0.04 2.03 2.02 3gn5A1 PRO 4 HD2 -0.04 -0.03 0.11 -0.04 3.68 3.68 3gn5A1 PRO 4 HD3 -0.02 0.25 0.14 -0.04 3.65 3.99 3gn5A1 VAL 5 H -0.15 -0.13 -0.33 -0.55 8.24 7.08 3gn5A1 VAL 5 HA -0.18 0.28 0.86 -0.75 4.13 4.33 3gn5A1 VAL 5 HB -0.08 -0.16 0.09 -0.04 2.12 1.93 3gn5A1 VAL 5 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 3gn5A1 VAL 5 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.78 3gn5A1 CYS 6 H -0.12 -0.09 0.03 -0.55 8.50 7.77 3gn5A1 CYS 6 HA -0.06 0.29 0.62 -0.75 4.58 4.68 3gn5A1 CYS 6 HB2 0.14 0.12 0.09 -0.04 2.97 3.28 3gn5A1 CYS 6 HB3 0.04 0.02 0.05 -0.04 2.97 3.04 3gn5A1 HIS 7 H -0.25 0.11 -0.22 -0.55 8.41 7.51 3gn5A1 HIS 7 HA 0.01 0.25 0.25 -0.75 4.63 4.39 3gn5A1 HIS 7 HB2 -0.00 0.13 -0.04 -0.04 3.26 3.31 3gn5A1 HIS 7 HB3 -0.00 -0.02 0.12 -0.04 3.20 3.26 3gn5A1 HIS 7 HD2 0.01 0.01 -0.23 -0.04 6.97 6.72 3gn5A1 HIS 7 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 3gn5A1 GLN 8 H 0.02 -0.24 -0.38 -0.55 8.47 7.33 3gn5A1 GLN 8 HA -0.02 0.27 0.92 -0.75 4.36 4.78 3gn5A1 GLN 8 HB2 -0.16 -0.17 0.05 -0.04 2.15 1.82 3gn5A1 GLN 8 HB3 -0.25 -0.01 -0.02 -0.04 2.02 1.70 3gn5A1 GLN 8 HG2 -0.05 0.08 -0.01 -0.04 2.40 2.37 3gn5A1 GLN 8 HG3 -0.02 0.21 -0.16 -0.04 2.39 2.37 3gn5A1 GLN 8 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.83 3gn5A1 GLN 8 HE22 -0.06 0.03 -0.00 -0.04 7.69 7.62 3gn5A1 GLY 9 H 0.03 -0.07 0.11 -0.55 8.43 7.96 3gn5A1 GLY 9 HA2 0.02 0.20 0.37 -0.51 4.01 4.09 3gn5A1 GLY 9 HA3 0.09 -0.19 0.38 -0.51 4.01 3.78 3gn5A1 GLU 10 H 0.04 0.13 0.23 -0.55 8.60 8.46 3gn5A1 GLU 10 HA 0.04 0.26 0.78 -0.75 4.29 4.61 3gn5A1 GLU 10 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 3gn5A1 GLU 10 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 3gn5A1 GLU 10 HG2 0.16 0.01 -0.06 -0.04 2.34 2.41 3gn5A1 GLU 10 HG3 0.10 0.12 -0.02 -0.04 2.34 2.49 3gn5A1 MET 11 H 0.03 0.81 0.24 -0.55 8.47 9.00 3gn5A1 MET 11 HA 0.03 0.10 0.52 -0.75 4.52 4.41 3gn5A1 MET 11 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 3gn5A1 MET 11 HB3 -0.01 -0.05 -0.20 -0.04 2.03 1.72 3gn5A1 MET 11 HG2 0.01 0.12 -0.38 -0.04 2.63 2.33 3gn5A1 MET 11 HG3 -0.02 0.02 -0.20 -0.04 2.56 2.32 3gn5A1 MET 11 HE3 -0.06 0.04 -0.44 -0.04 2.10 1.59 3gn5A1 VAL 12 H 0.06 0.69 0.30 -0.55 8.24 8.74 3gn5A1 VAL 12 HA 0.03 0.15 1.03 -0.75 4.13 4.59 3gn5A1 VAL 12 HB 0.03 0.02 0.12 -0.04 2.12 2.25 3gn5A1 VAL 12 HG13 0.05 0.03 -0.18 -0.04 0.97 0.82 3gn5A1 VAL 12 HG23 0.05 0.05 -0.04 -0.04 0.95 0.96 3gn5A1 SER 13 H 0.02 0.12 0.18 -0.55 8.46 8.23 3gn5A1 SER 13 HA 0.04 0.15 0.69 -0.75 4.49 4.62 3gn5A1 SER 13 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 3gn5A1 SER 13 HB3 0.03 0.00 0.11 -0.04 3.93 4.02 3gn5A1 GLY 14 H 0.13 0.51 0.44 -0.55 8.43 8.96 3gn5A1 GLY 14 HA2 0.00 0.06 0.54 -0.51 4.01 4.11 3gn5A1 GLY 14 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 3gn5A1 ILE 15 H -0.10 0.26 0.11 -0.55 8.25 7.97 3gn5A1 ILE 15 HA -0.13 0.33 0.71 -0.75 4.18 4.33 3gn5A1 ILE 15 HB -0.15 -0.02 0.07 -0.04 1.89 1.75 3gn5A1 ILE 15 HG12 -1.06 0.05 -0.19 -0.04 1.49 0.24 3gn5A1 ILE 15 HG13 -0.25 -0.12 -0.37 -0.04 1.21 0.43 3gn5A1 ILE 15 HG23 -0.18 0.00 -0.32 -0.04 0.93 0.40 3gn5A1 ILE 15 HD13 -0.15 0.01 -0.06 -0.04 0.88 0.64 3gn5A1 LYS 16 H -0.05 0.68 0.19 -0.55 8.42 8.68 3gn5A1 LYS 16 HA -0.16 0.15 0.95 -0.75 4.32 4.51 3gn5A1 LYS 16 HB2 -0.52 0.03 -0.07 -0.04 1.87 1.26 3gn5A1 LYS 16 HB3 -0.27 0.12 -0.05 -0.04 1.79 1.54 3gn5A1 LYS 16 HG2 -0.35 0.05 -0.08 -0.04 1.46 1.04 3gn5A1 LYS 16 HG3 -0.74 -0.10 -0.45 -0.04 1.46 0.12 3gn5A1 LYS 16 HD2 -0.46 -0.00 -0.10 -0.04 1.69 1.09 3gn5A1 LYS 16 HD3 -1.68 -0.02 -0.16 -0.04 1.68 -0.22 3gn5A1 LYS 16 HE2 -0.35 0.02 -0.10 -0.04 2.99 2.52 3gn5A1 LYS 16 HE3 -0.24 0.02 -0.02 -0.04 2.99 2.71 3gn5A1 ASP 17 H -0.08 0.19 0.17 -0.55 8.40 8.13 3gn5A1 ASP 17 HA 0.00 0.21 0.85 -0.75 4.63 4.94 3gn5A1 ASP 17 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 3gn5A1 ASP 17 HB3 -0.02 0.03 -0.11 -0.04 2.70 2.56 3gn5A1 ILE 18 H 0.04 0.70 0.23 -0.55 8.25 8.67 3gn5A1 ILE 18 HA 0.04 0.21 0.83 -0.75 4.18 4.51 3gn5A1 ILE 18 HB 0.17 -0.07 0.13 -0.04 1.89 2.07 3gn5A1 ILE 18 HG12 0.06 0.03 -0.45 -0.04 1.49 1.09 3gn5A1 ILE 18 HG13 0.13 0.07 -0.14 -0.04 1.21 1.22 3gn5A1 ILE 18 HG23 0.14 0.05 -0.07 -0.04 0.93 1.00 3gn5A1 ILE 18 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.86 3gn5A1 PRO 19 HA 0.02 0.19 0.75 -0.51 4.44 4.89 3gn5A1 PRO 19 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 3gn5A1 PRO 19 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3gn5A1 PRO 19 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3gn5A1 PRO 19 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3gn5A1 PRO 19 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 3gn5A1 PRO 19 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 3gn5A1 TYR 20 H 0.04 0.61 0.35 -0.55 8.29 8.74 3gn5A1 TYR 20 HA 0.04 0.09 0.69 -0.75 4.56 4.63 3gn5A1 TYR 20 HB2 -0.00 0.08 -0.21 -0.04 3.06 2.89 3gn5A1 TYR 20 HB3 -0.13 -0.06 -0.05 -0.04 2.98 2.70 3gn5A1 TYR 20 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.11 3gn5A1 TYR 20 HE2 0.08 -0.00 -0.02 -0.04 6.85 6.86 3gn5A1 THR 21 H -0.10 0.23 0.16 -0.55 8.28 8.01 3gn5A1 THR 21 HA -0.06 0.41 1.00 -0.75 4.39 4.97 3gn5A1 THR 21 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 3gn5A1 THR 21 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.89 3gn5A1 PHE 22 H 0.07 0.78 0.21 -0.55 8.34 8.85 3gn5A1 PHE 22 HA -0.16 0.07 0.70 -0.75 4.62 4.47 3gn5A1 PHE 22 HB2 -0.46 0.04 -0.20 -0.04 3.15 2.50 3gn5A1 PHE 22 HB3 -0.13 0.05 -0.00 -0.04 3.06 2.93 3gn5A1 PHE 22 HD2 -0.15 0.02 -0.03 -0.04 7.28 7.08 3gn5A1 PHE 22 HE2 -0.06 0.05 0.01 -0.04 7.38 7.34 3gn5A1 PHE 22 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 3gn5A1 ARG 23 H -0.50 0.17 0.10 -0.55 8.46 7.68 3gn5A1 ARG 23 HA -0.33 0.05 0.32 -0.75 4.34 3.63 3gn5A1 ARG 23 HB2 -0.56 0.12 -0.11 -0.04 1.90 1.31 3gn5A1 ARG 23 HB3 -0.33 0.06 0.17 -0.04 1.80 1.66 3gn5A1 ARG 23 HG2 -0.55 0.02 0.05 -0.04 1.67 1.14 3gn5A1 ARG 23 HG3 -1.90 -0.08 -0.08 -0.04 1.67 -0.42 3gn5A1 ARG 23 HD2 -0.39 -0.01 -0.03 -0.04 3.22 2.75 3gn5A1 ARG 23 HD3 -0.36 0.03 -0.09 -0.04 3.22 2.76 3gn5A1 GLY 24 H -0.13 0.02 -0.25 -0.55 8.43 7.53 3gn5A1 GLY 24 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 3gn5A1 GLY 24 HA3 -0.06 0.10 0.38 -0.51 4.01 3.91 3gn5A1 ARG 25 H -0.04 0.49 -0.52 -0.55 8.46 7.84 3gn5A1 ARG 25 HA 0.04 0.14 0.94 -0.75 4.34 4.71 3gn5A1 ARG 25 HB2 0.06 0.06 0.08 -0.04 1.90 2.05 3gn5A1 ARG 25 HB3 0.20 0.01 0.01 -0.04 1.80 1.97 3gn5A1 ARG 25 HG2 -0.09 0.15 -0.03 -0.04 1.67 1.66 3gn5A1 ARG 25 HG3 -0.07 -0.03 0.02 -0.04 1.67 1.54 3gn5A1 ARG 25 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.15 3gn5A1 ARG 25 HD3 -0.04 0.07 -0.32 -0.04 3.22 2.89 3gn5A1 LYS 26 H 0.09 0.18 0.19 -0.55 8.42 8.32 3gn5A1 LYS 26 HA 0.01 0.24 0.94 -0.75 4.32 4.76 3gn5A1 LYS 26 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 3gn5A1 LYS 26 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 3gn5A1 LYS 26 HG2 0.02 -0.07 -0.31 -0.04 1.46 1.06 3gn5A1 LYS 26 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 3gn5A1 LYS 26 HD2 0.01 0.00 -0.06 -0.04 1.69 1.59 3gn5A1 LYS 26 HD3 0.00 -0.01 -0.12 -0.04 1.68 1.52 3gn5A1 LYS 26 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 3gn5A1 LYS 26 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 3gn5A1 THR 27 H -0.16 0.65 0.43 -0.55 8.28 8.65 3gn5A1 THR 27 HA -0.17 0.10 0.49 -0.75 4.39 4.06 3gn5A1 THR 27 HB -1.22 0.06 -0.18 -0.04 4.32 2.94 3gn5A1 THR 27 HG23 -0.75 0.01 -0.21 -0.04 1.22 0.23 3gn5A1 VAL 28 H -0.12 0.23 0.13 -0.55 8.24 7.93 3gn5A1 VAL 28 HA -0.03 0.20 0.77 -0.75 4.13 4.31 3gn5A1 VAL 28 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 3gn5A1 VAL 28 HG13 -0.01 -0.01 -0.34 -0.04 0.97 0.56 3gn5A1 VAL 28 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 3gn5A1 LEU 29 H -0.00 0.96 0.18 -0.55 8.37 8.96 3gn5A1 LEU 29 HA -0.04 0.07 0.73 -0.75 4.35 4.35 3gn5A1 LEU 29 HB2 0.09 -0.03 0.20 -0.04 1.64 1.85 3gn5A1 LEU 29 HB3 -0.00 0.01 0.02 -0.04 1.64 1.62 3gn5A1 LEU 29 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 3gn5A1 LEU 29 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.56 3gn5A1 LEU 29 HD23 -0.14 -0.01 -0.17 -0.04 0.89 0.54 3gn5A1 LYS 30 H -0.00 0.19 0.17 -0.55 8.42 8.22 3gn5A1 LYS 30 HA 0.01 -0.02 0.27 -0.75 4.32 3.82 3gn5A1 LYS 30 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 3gn5A1 LYS 30 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.70 3gn5A1 LYS 30 HG2 -0.02 0.20 0.02 -0.04 1.46 1.62 3gn5A1 LYS 30 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 3gn5A1 LYS 30 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3gn5A1 LYS 30 HD3 -0.01 -0.07 -0.18 -0.04 1.68 1.38 3gn5A1 LYS 30 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 3gn5A1 LYS 30 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3gn5A1 GLY 31 H 0.00 0.08 -0.01 -0.55 8.43 7.96 3gn5A1 GLY 31 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 3gn5A1 GLY 31 HA3 0.04 0.04 0.23 -0.51 4.01 3.81 3gn5A1 ILE 32 H 0.05 0.63 0.02 -0.55 8.25 8.41 3gn5A1 ILE 32 HA 0.18 0.08 0.66 -0.75 4.18 4.34 3gn5A1 ILE 32 HB 0.16 0.06 0.11 -0.04 1.89 2.18 3gn5A1 ILE 32 HG12 0.13 0.07 -0.34 -0.04 1.49 1.32 3gn5A1 ILE 32 HG13 0.32 -0.04 -0.07 -0.04 1.21 1.37 3gn5A1 ILE 32 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 3gn5A1 ILE 32 HD13 0.23 -0.01 -0.16 -0.04 0.88 0.90 3gn5A1 HIS 33 H 0.33 0.16 0.26 -0.55 8.41 8.62 3gn5A1 HIS 33 HA 0.10 0.34 0.91 -0.75 4.63 5.23 3gn5A1 HIS 33 HB2 0.02 -0.07 0.19 -0.04 3.26 3.36 3gn5A1 HIS 33 HB3 0.02 -0.05 0.02 -0.04 3.20 3.14 3gn5A1 HIS 33 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 3gn5A1 HIS 33 HE1 0.02 0.02 0.00 -0.04 7.75 7.74 3gn5A1 GLY 34 H 0.11 0.58 0.40 -0.55 8.43 8.97 3gn5A1 GLY 34 HA2 -0.10 -0.09 0.42 -0.51 4.01 3.73 3gn5A1 GLY 34 HA3 -0.35 0.09 0.35 -0.51 4.01 3.59 3gn5A1 LEU 35 H -0.22 0.63 0.33 -0.55 8.37 8.56 3gn5A1 LEU 35 HA -0.06 0.13 0.60 -0.75 4.35 4.27 3gn5A1 LEU 35 HB2 -0.13 -0.02 0.13 -0.04 1.64 1.57 3gn5A1 LEU 35 HB3 -0.07 -0.02 -0.20 -0.04 1.64 1.31 3gn5A1 LEU 35 HG -0.06 -0.06 -0.01 -0.04 1.64 1.47 3gn5A1 LEU 35 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.78 3gn5A1 LEU 35 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.68 3gn5A1 TYR 36 H 0.10 0.72 0.18 -0.55 8.29 8.74 3gn5A1 TYR 36 HA -0.04 0.34 0.94 -0.75 4.56 5.05 3gn5A1 TYR 36 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.00 3gn5A1 TYR 36 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.81 3gn5A1 TYR 36 HD2 -0.05 0.10 -0.20 -0.04 7.15 6.96 3gn5A1 TYR 36 HE2 -0.07 0.07 -0.20 -0.04 6.85 6.60 3gn5A1 CYS 37 H 0.06 0.59 0.08 -0.55 8.50 8.68 3gn5A1 CYS 37 HA 0.05 0.20 0.47 -0.75 4.58 4.55 3gn5A1 CYS 37 HB2 0.02 0.11 0.06 -0.04 2.97 3.12 3gn5A1 CYS 37 HB3 0.03 -0.21 0.17 -0.04 2.97 2.93 3gn5A1 VAL 38 H 0.06 0.57 0.33 -0.55 8.24 8.65 3gn5A1 VAL 38 HA 0.04 0.15 0.44 -0.75 4.13 4.01 3gn5A1 VAL 38 HB 0.04 0.05 0.14 -0.04 2.12 2.31 3gn5A1 VAL 38 HG13 0.04 0.10 0.14 -0.04 0.97 1.22 3gn5A1 VAL 38 HG23 0.06 -0.05 0.04 -0.04 0.95 0.96 3gn5A1 HIS 39 H 0.12 -0.13 -0.18 -0.55 8.41 7.68 3gn5A1 HIS 39 HA 0.00 0.27 0.64 -0.75 4.63 4.79 3gn5A1 HIS 39 HB2 0.00 0.03 0.06 -0.04 3.26 3.32 3gn5A1 HIS 39 HB3 0.00 -0.24 0.16 -0.04 3.20 3.07 3gn5A1 HIS 39 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 3gn5A1 HIS 39 HE1 0.00 0.05 -0.03 -0.04 7.75 7.73 3gn5A1 CYS 40 H 0.03 -0.12 0.01 -0.55 8.50 7.86 3gn5A1 CYS 40 HA -0.19 0.37 0.95 -0.75 4.58 4.95 3gn5A1 CYS 40 HB2 -0.06 0.12 0.12 -0.04 2.97 3.11 3gn5A1 CYS 40 HB3 -0.04 -0.01 -0.02 -0.04 2.97 2.86 3gn5A1 GLU 41 H 0.01 0.27 -0.11 -0.55 8.60 8.23 3gn5A1 GLU 41 HA 0.07 0.17 0.28 -0.75 4.29 4.05 3gn5A1 GLU 41 HB2 -0.01 0.24 -0.12 -0.04 2.09 2.16 3gn5A1 GLU 41 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 3gn5A1 GLU 41 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 3gn5A1 GLU 41 HG3 -0.03 0.01 -0.30 -0.04 2.34 1.97 3gn5A1 GLU 42 H 0.01 -0.14 -0.41 -0.55 8.60 7.51 3gn5A1 GLU 42 HA -0.01 0.13 0.50 -0.75 4.29 4.16 3gn5A1 GLU 42 HB2 -0.02 0.00 0.05 -0.04 2.09 2.08 3gn5A1 GLU 42 HB3 -0.02 -0.18 0.02 -0.04 1.99 1.77 3gn5A1 GLU 42 HG2 -0.05 -0.10 -0.07 -0.04 2.34 2.08 3gn5A1 GLU 42 HG3 -0.06 0.17 -0.21 -0.04 2.34 2.20 3gn5A1 SER 43 H -0.07 0.16 0.20 -0.55 8.46 8.20 3gn5A1 SER 43 HA -0.36 0.34 0.96 -0.75 4.49 4.68 3gn5A1 SER 43 HB2 -0.52 -0.01 -0.09 -0.04 3.95 3.30 3gn5A1 SER 43 HB3 -0.14 0.08 -0.03 -0.04 3.93 3.79 3gn5A1 ILE 44 H -0.33 0.72 0.25 -0.55 8.25 8.34 3gn5A1 ILE 44 HA -0.14 0.16 0.82 -0.75 4.18 4.26 3gn5A1 ILE 44 HB -0.12 -0.05 0.08 -0.04 1.89 1.75 3gn5A1 ILE 44 HG12 -0.08 0.09 -0.08 -0.04 1.49 1.38 3gn5A1 ILE 44 HG13 -0.09 -0.05 -0.44 -0.04 1.21 0.58 3gn5A1 ILE 44 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 3gn5A1 ILE 44 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 3gn5A1 MET 45 H -0.13 0.28 0.12 -0.55 8.47 8.19 3gn5A1 MET 45 HA -0.12 0.07 1.01 -0.75 4.52 4.72 3gn5A1 MET 45 HB2 -0.15 0.02 0.04 -0.04 2.15 2.03 3gn5A1 MET 45 HB3 -0.09 -0.05 -0.13 -0.04 2.03 1.73 3gn5A1 MET 45 HG2 -0.18 0.20 0.05 -0.04 2.63 2.65 3gn5A1 MET 45 HG3 -0.31 -0.10 -0.37 -0.04 2.56 1.74 3gn5A1 MET 45 HE3 -0.70 -0.01 -0.08 -0.04 2.10 1.27 3gn5A1 ASN 46 H -0.05 0.10 0.16 -0.55 8.53 8.18 3gn5A1 ASN 46 HA -0.03 0.22 0.56 -0.75 4.76 4.76 3gn5A1 ASN 46 HB2 -0.02 -0.02 0.21 -0.04 2.88 3.01 3gn5A1 ASN 46 HB3 -0.03 0.11 0.12 -0.04 2.79 2.95 3gn5A1 ASN 46 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 3gn5A1 ASN 46 HD22 -0.02 0.10 0.05 -0.04 7.74 7.83 3gn5A1 LYS 47 H -0.02 0.20 0.17 -0.55 8.42 8.21 3gn5A1 LYS 47 HA -0.01 0.16 0.38 -0.75 4.32 4.09 3gn5A1 LYS 47 HB2 -0.01 0.06 0.16 -0.04 1.87 2.04 3gn5A1 LYS 47 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 3gn5A1 LYS 47 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 3gn5A1 LYS 47 HG3 -0.01 0.04 0.05 -0.04 1.46 1.51 3gn5A1 LYS 47 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3gn5A1 LYS 47 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3gn5A1 LYS 47 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3gn5A1 LYS 47 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3gn5A1 GLU 48 H -0.02 0.07 -0.10 -0.55 8.60 8.01 3gn5A1 GLU 48 HA -0.01 0.14 0.37 -0.75 4.29 4.04 3gn5A1 GLU 48 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 3gn5A1 GLU 48 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 3gn5A1 GLU 48 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 3gn5A1 GLU 48 HG3 -0.02 0.05 0.02 -0.04 2.34 2.36 3gn5A1 GLU 49 H -0.02 -0.01 -0.18 -0.55 8.60 7.85 3gn5A1 GLU 49 HA 0.01 0.10 0.56 -0.75 4.29 4.20 3gn5A1 GLU 49 HB2 -0.03 -0.14 0.13 -0.04 2.09 2.01 3gn5A1 GLU 49 HB3 -0.01 0.32 0.11 -0.04 1.99 2.36 3gn5A1 GLU 49 HG2 0.03 0.07 -0.02 -0.04 2.34 2.39 3gn5A1 GLU 49 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 3gn5A1 SER 50 H -0.00 0.54 -0.34 -0.55 8.46 8.11 3gn5A1 SER 50 HA 0.07 0.02 0.39 -0.75 4.49 4.22 3gn5A1 SER 50 HB2 0.01 0.09 0.06 -0.04 3.95 4.06 3gn5A1 SER 50 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 3gn5A1 ASP 51 H 0.02 0.42 -0.12 -0.55 8.40 8.17 3gn5A1 ASP 51 HA 0.02 0.03 0.55 -0.75 4.63 4.47 3gn5A1 ASP 51 HB2 0.00 0.09 0.21 -0.04 2.71 2.98 3gn5A1 ASP 51 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.60 3gn5A1 ALA 52 H 0.03 0.50 -0.08 -0.55 8.40 8.30 3gn5A1 ALA 52 HA 0.02 0.04 0.55 -0.75 4.34 4.19 3gn5A1 ALA 52 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 3gn5A1 PHE 53 H 0.19 0.64 -0.01 -0.55 8.34 8.60 3gn5A1 PHE 53 HA -0.02 0.02 0.44 -0.75 4.62 4.31 3gn5A1 PHE 53 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 3gn5A1 PHE 53 HB3 -0.03 0.06 0.17 -0.04 3.06 3.21 3gn5A1 PHE 53 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.17 3gn5A1 PHE 53 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.23 3gn5A1 PHE 53 HZ -0.13 0.03 -0.04 -0.04 7.32 7.13 3gn5A1 MET 54 H 0.09 0.70 -0.07 -0.55 8.47 8.65 3gn5A1 MET 54 HA -0.26 -0.02 0.46 -0.75 4.52 3.94 3gn5A1 MET 54 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 3gn5A1 MET 54 HB3 -0.04 -0.05 0.05 -0.04 2.03 1.94 3gn5A1 MET 54 HG2 0.14 0.11 0.09 -0.04 2.63 2.93 3gn5A1 MET 54 HG3 0.03 -0.03 0.02 -0.04 2.56 2.54 3gn5A1 MET 54 HE3 -0.07 -0.01 0.02 -0.04 2.10 2.00 3gn5A1 ALA 55 H -0.04 0.55 -0.21 -0.55 8.40 8.15 3gn5A1 ALA 55 HA -0.05 -0.00 0.51 -0.75 4.34 4.05 3gn5A1 ALA 55 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3gn5A1 GLN 56 H -0.09 0.49 -0.16 -0.55 8.47 8.15 3gn5A1 GLN 56 HA -0.05 0.02 0.44 -0.75 4.36 4.02 3gn5A1 GLN 56 HB2 -0.05 0.15 0.17 -0.04 2.15 2.37 3gn5A1 GLN 56 HB3 -0.16 0.02 0.08 -0.04 2.02 1.91 3gn5A1 GLN 56 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.33 3gn5A1 GLN 56 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 3gn5A1 GLN 56 HE21 0.04 0.34 0.00 -0.04 6.97 7.31 3gn5A1 GLN 56 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 3gn5A1 VAL 57 H -0.36 0.61 0.00 -0.55 8.24 7.95 3gn5A1 VAL 57 HA -0.20 0.01 0.41 -0.75 4.13 3.60 3gn5A1 VAL 57 HB -0.41 0.06 0.18 -0.04 2.12 1.91 3gn5A1 VAL 57 HG13 -0.37 -0.01 -0.10 -0.04 0.97 0.44 3gn5A1 VAL 57 HG23 -1.06 0.04 0.00 -0.04 0.95 -0.10 3gn5A1 LYS 58 H -0.14 0.76 -0.09 -0.55 8.42 8.39 3gn5A1 LYS 58 HA -0.13 -0.03 0.38 -0.75 4.32 3.78 3gn5A1 LYS 58 HB2 -0.07 0.14 0.16 -0.04 1.87 2.05 3gn5A1 LYS 58 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 3gn5A1 LYS 58 HG2 -0.09 -0.06 0.02 -0.04 1.46 1.29 3gn5A1 LYS 58 HG3 -0.11 0.04 0.08 -0.04 1.46 1.43 3gn5A1 LYS 58 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.54 3gn5A1 LYS 58 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 3gn5A1 LYS 58 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3gn5A1 LYS 58 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3gn5A1 ALA 59 H -0.05 0.60 -0.17 -0.55 8.40 8.24 3gn5A1 ALA 59 HA -0.02 0.00 0.53 -0.75 4.34 4.10 3gn5A1 ALA 59 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 3gn5A1 PHE 60 H 0.11 0.53 -0.20 -0.55 8.34 8.23 3gn5A1 PHE 60 HA -0.02 0.02 0.47 -0.75 4.62 4.34 3gn5A1 PHE 60 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 3gn5A1 PHE 60 HB3 0.00 0.15 0.15 -0.04 3.06 3.32 3gn5A1 PHE 60 HD2 0.07 -0.00 -0.08 -0.04 7.28 7.23 3gn5A1 PHE 60 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 3gn5A1 PHE 60 HZ -0.00 -0.04 -0.50 -0.04 7.32 6.73 3gn5A1 ARG 61 H -0.14 0.56 -0.02 -0.55 8.46 8.30 3gn5A1 ARG 61 HA -0.63 0.01 0.37 -0.75 4.34 3.33 3gn5A1 ARG 61 HB2 -0.28 0.08 0.12 -0.04 1.90 1.78 3gn5A1 ARG 61 HB3 -0.50 -0.04 -0.03 -0.04 1.80 1.20 3gn5A1 ARG 61 HG2 -1.98 -0.06 -0.00 -0.04 1.67 -0.42 3gn5A1 ARG 61 HG3 -0.38 0.23 0.02 -0.04 1.67 1.50 3gn5A1 ARG 61 HD2 -0.25 -0.01 -0.06 -0.04 3.22 2.87 3gn5A1 ARG 61 HD3 -0.42 -0.02 -0.03 -0.04 3.22 2.71 3gn5A1 ALA 62 H -0.11 0.59 -0.18 -0.55 8.40 8.15 3gn5A1 ALA 62 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 3gn5A1 ALA 62 HB3 -0.04 0.03 0.10 -0.04 1.41 1.45 3gn5A1 SER 63 H -0.09 0.44 -0.25 -0.55 8.46 8.02 3gn5A1 SER 63 HA -0.05 0.03 0.48 -0.75 4.49 4.19 3gn5A1 SER 63 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 3gn5A1 SER 63 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 3gn5A1 VAL 64 H -0.27 0.57 -0.04 -0.55 8.24 7.95 3gn5A1 VAL 64 HA -0.15 -0.01 0.38 -0.75 4.13 3.61 3gn5A1 VAL 64 HB -0.04 0.05 0.14 -0.04 2.12 2.23 3gn5A1 VAL 64 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 3gn5A1 VAL 64 HG23 -0.67 0.03 0.02 -0.04 0.95 0.30 3gn5A1 ASN 65 H -0.01 0.64 -0.08 -0.55 8.53 8.53 3gn5A1 ASN 65 HA -0.03 -0.00 0.43 -0.75 4.76 4.41 3gn5A1 ASN 65 HB2 -0.00 0.07 0.11 -0.04 2.88 3.02 3gn5A1 ASN 65 HB3 -0.00 -0.05 -0.00 -0.04 2.79 2.69 3gn5A1 ASN 65 HD21 0.20 -0.10 -0.07 -0.04 7.03 7.02 3gn5A1 ASN 65 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.61 3gn5A1 ALA 66 H -0.05 0.47 -0.18 -0.55 8.40 8.10 3gn5A1 ALA 66 HA -0.06 0.01 0.53 -0.75 4.34 4.06 3gn5A1 ALA 66 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.41 3gn5A1 GLU 67 H -0.07 0.42 -0.15 -0.55 8.60 8.25 3gn5A1 GLU 67 HA -0.07 0.01 0.53 -0.75 4.29 4.01 3gn5A1 GLU 67 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.02 3gn5A1 GLU 67 HB3 -0.08 0.09 0.16 -0.04 1.99 2.12 3gn5A1 GLU 67 HG2 -0.07 0.00 -0.22 -0.04 2.34 2.01 3gn5A1 GLU 67 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.23 3gn5A1 THR 68 H -0.09 0.47 -0.08 -0.55 8.28 8.03 3gn5A1 THR 68 HA -0.11 -0.07 0.38 -0.75 4.39 3.83 3gn5A1 THR 68 HB -0.09 0.04 0.09 -0.04 4.32 4.32 3gn5A1 THR 68 HG23 -0.11 -0.02 -0.04 -0.04 1.22 1.00 3gn5A1 VAL 69 H -0.11 0.10 0.19 -0.55 8.24 7.87 3gn5A1 VAL 69 HA -0.18 0.22 0.94 -0.75 4.13 4.37 3gn5A1 VAL 69 HB -0.14 -0.10 0.08 -0.04 2.12 1.92 3gn5A1 VAL 69 HG13 -0.36 0.06 -0.10 -0.04 0.97 0.52 3gn5A1 VAL 69 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 3gn5A1 ALA 70 H -0.06 0.10 0.16 -0.55 8.40 8.06 3gn5A1 ALA 70 HA -0.02 0.22 0.50 -0.75 4.34 4.28 3gn5A1 ALA 70 HB3 0.02 -0.01 0.15 -0.04 1.41 1.52 3gn5A1 PRO 71 HA 0.00 0.14 0.60 -0.51 4.44 4.68 3gn5A1 PRO 71 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 3gn5A1 PRO 71 HB3 0.01 0.18 0.13 -0.04 2.02 2.29 3gn5A1 PRO 71 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 3gn5A1 PRO 71 HG3 -0.01 0.11 0.16 -0.04 2.03 2.25 3gn5A1 PRO 71 HD2 -0.01 0.04 0.27 -0.04 3.68 3.93 3gn5A1 PRO 71 HD3 -0.03 0.26 0.23 -0.04 3.65 4.08 3gn5A1 GLU 72 H 0.03 0.13 -0.18 -0.55 8.60 8.03 3gn5A1 GLU 72 HA 0.02 0.08 0.33 -0.75 4.29 3.96 3gn5A1 GLU 72 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 3gn5A1 GLU 72 HB3 0.03 0.04 0.00 -0.04 1.99 2.03 3gn5A1 GLU 72 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3gn5A1 GLU 72 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 3gn5A1 PHE 73 H 0.16 0.15 -0.27 -0.55 8.34 7.83 3gn5A1 PHE 73 HA -0.01 0.06 0.47 -0.75 4.62 4.38 3gn5A1 PHE 73 HB2 -0.03 -0.04 0.12 -0.04 3.15 3.16 3gn5A1 PHE 73 HB3 -0.05 0.17 0.12 -0.04 3.06 3.27 3gn5A1 PHE 73 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.12 3gn5A1 PHE 73 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.25 3gn5A1 PHE 73 HZ -0.00 0.04 -0.07 -0.04 7.32 7.25 3gn5A1 ILE 74 H 0.09 0.43 -0.18 -0.55 8.25 8.04 3gn5A1 ILE 74 HA -0.13 0.03 0.36 -0.75 4.18 3.69 3gn5A1 ILE 74 HB -0.02 0.17 0.12 -0.04 1.89 2.11 3gn5A1 ILE 74 HG12 -0.09 -0.04 -0.03 -0.04 1.49 1.29 3gn5A1 ILE 74 HG13 0.05 0.13 -0.04 -0.04 1.21 1.31 3gn5A1 ILE 74 HG23 -0.16 -0.03 -0.13 -0.04 0.93 0.56 3gn5A1 ILE 74 HD13 -0.19 0.01 -0.06 -0.04 0.88 0.60 3gn5A1 VAL 75 H -0.00 0.54 -0.11 -0.55 8.24 8.12 3gn5A1 VAL 75 HA 0.04 -0.01 0.36 -0.75 4.13 3.76 3gn5A1 VAL 75 HB 0.00 0.12 0.11 -0.04 2.12 2.31 3gn5A1 VAL 75 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3gn5A1 VAL 75 HG23 0.03 0.05 0.03 -0.04 0.95 1.02 3gn5A1 LYS 76 H -0.08 0.45 -0.22 -0.55 8.42 8.02 3gn5A1 LYS 76 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 3gn5A1 LYS 76 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 3gn5A1 LYS 76 HB3 -0.18 0.11 0.16 -0.04 1.79 1.84 3gn5A1 LYS 76 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.19 3gn5A1 LYS 76 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 3gn5A1 LYS 76 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3gn5A1 LYS 76 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3gn5A1 LYS 76 HE2 -0.29 0.06 -0.05 -0.04 2.99 2.67 3gn5A1 LYS 76 HE3 -0.10 0.02 -0.10 -0.04 2.99 2.77 3gn5A1 VAL 77 H -0.31 0.61 -0.10 -0.55 8.24 7.89 3gn5A1 VAL 77 HA -0.17 0.06 0.44 -0.75 4.13 3.70 3gn5A1 VAL 77 HB -0.32 0.04 0.11 -0.04 2.12 1.91 3gn5A1 VAL 77 HG13 -0.10 0.00 -0.15 -0.04 0.97 0.69 3gn5A1 VAL 77 HG23 -0.81 0.04 0.01 -0.04 0.95 0.15 3gn5A1 ARG 78 H -0.06 0.58 -0.15 -0.55 8.46 8.28 3gn5A1 ARG 78 HA -0.01 0.00 0.38 -0.75 4.34 3.96 3gn5A1 ARG 78 HB2 0.08 -0.01 0.06 -0.04 1.90 1.99 3gn5A1 ARG 78 HB3 0.04 0.10 0.14 -0.04 1.80 2.03 3gn5A1 ARG 78 HG2 -0.01 0.15 -0.24 -0.04 1.67 1.52 3gn5A1 ARG 78 HG3 -0.08 -0.10 -0.08 -0.04 1.67 1.37 3gn5A1 ARG 78 HD2 -0.05 -0.09 -0.70 -0.04 3.22 2.34 3gn5A1 ARG 78 HD3 -0.00 -0.07 -0.14 -0.04 3.22 2.96 3gn5A1 LYS 79 H -0.03 0.64 -0.14 -0.55 8.42 8.35 3gn5A1 LYS 79 HA -0.01 -0.02 0.41 -0.75 4.32 3.94 3gn5A1 LYS 79 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 3gn5A1 LYS 79 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.73 3gn5A1 LYS 79 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 3gn5A1 LYS 79 HG3 -0.00 0.08 0.04 -0.04 1.46 1.55 3gn5A1 LYS 79 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 3gn5A1 LYS 79 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3gn5A1 LYS 79 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 3gn5A1 LYS 79 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 3gn5A1 LYS 80 H -0.03 0.64 -0.08 -0.55 8.42 8.39 3gn5A1 LYS 80 HA -0.01 -0.03 0.49 -0.75 4.32 4.02 3gn5A1 LYS 80 HB2 -0.04 0.01 0.17 -0.04 1.87 1.97 3gn5A1 LYS 80 HB3 -0.03 0.18 0.16 -0.04 1.79 2.06 3gn5A1 LYS 80 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.36 3gn5A1 LYS 80 HG3 -0.01 -0.09 0.10 -0.04 1.46 1.42 3gn5A1 LYS 80 HD2 -0.03 -0.03 0.06 -0.04 1.69 1.64 3gn5A1 LYS 80 HD3 -0.01 0.11 0.08 -0.04 1.68 1.83 3gn5A1 LYS 80 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.90 3gn5A1 LYS 80 HE3 -0.04 -0.06 0.00 -0.04 2.99 2.85 3gn5A1 LEU 81 H 0.00 0.34 -0.54 -0.55 8.37 7.63 3gn5A1 LEU 81 HA 0.02 0.14 0.77 -0.75 4.35 4.53 3gn5A1 LEU 81 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 3gn5A1 LEU 81 HB3 0.05 -0.10 0.11 -0.04 1.64 1.66 3gn5A1 LEU 81 HG 0.05 0.21 -0.07 -0.04 1.64 1.79 3gn5A1 LEU 81 HD13 0.26 -0.05 -0.10 -0.04 0.93 1.00 3gn5A1 LEU 81 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 3gn5A1 SER 82 H -0.00 0.50 -0.33 -0.55 8.46 8.08 3gn5A1 SER 82 HA -0.00 0.02 0.33 -0.75 4.49 4.08 3gn5A1 SER 82 HB2 -0.00 0.08 0.13 -0.04 3.95 4.11 3gn5A1 SER 82 HB3 -0.00 -0.11 0.17 -0.04 3.93 3.94 3gn5A1 LEU 83 H -0.01 0.45 -0.08 -0.55 8.37 8.18 3gn5A1 LEU 83 HA -0.02 0.10 0.79 -0.75 4.35 4.46 3gn5A1 LEU 83 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 3gn5A1 LEU 83 HB3 -0.05 -0.15 -0.02 -0.04 1.64 1.38 3gn5A1 LEU 83 HG 0.02 0.18 -0.27 -0.04 1.64 1.52 3gn5A1 LEU 83 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 3gn5A1 LEU 83 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3gn5A1 THR 84 H -0.03 0.09 0.14 -0.55 8.28 7.93 3gn5A1 THR 84 HA -0.02 0.23 0.67 -0.75 4.39 4.52 3gn5A1 THR 84 HB -0.02 -0.07 0.18 -0.04 4.32 4.37 3gn5A1 THR 84 HG23 -0.01 0.07 0.04 -0.04 1.22 1.27 3gn5A1 GLN 85 H -0.01 0.21 0.12 -0.55 8.47 8.25 3gn5A1 GLN 85 HA -0.04 0.18 0.42 -0.75 4.36 4.17 3gn5A1 GLN 85 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 3gn5A1 GLN 85 HB3 0.08 -0.14 -0.06 -0.04 2.02 1.85 3gn5A1 GLN 85 HG2 0.10 0.09 -0.10 -0.04 2.40 2.45 3gn5A1 GLN 85 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 3gn5A1 GLN 85 HE21 0.03 0.06 -0.01 -0.04 6.97 7.01 3gn5A1 GLN 85 HE22 0.06 0.05 -0.07 -0.04 7.69 7.69 3gn5A1 LYS 86 H -0.02 0.11 -0.14 -0.55 8.42 7.81 3gn5A1 LYS 86 HA -0.02 0.02 0.42 -0.75 4.32 3.99 3gn5A1 LYS 86 HB2 -0.01 0.01 0.09 -0.04 1.87 1.91 3gn5A1 LYS 86 HB3 -0.02 0.00 0.07 -0.04 1.79 1.81 3gn5A1 LYS 86 HG2 -0.02 0.06 -0.26 -0.04 1.46 1.21 3gn5A1 LYS 86 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3gn5A1 LYS 86 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 3gn5A1 LYS 86 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3gn5A1 LYS 86 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 3gn5A1 LYS 86 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 3gn5A1 GLU 87 H -0.05 0.03 -0.22 -0.55 8.60 7.82 3gn5A1 GLU 87 HA -0.04 0.12 0.43 -0.75 4.29 4.04 3gn5A1 GLU 87 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.10 3gn5A1 GLU 87 HB3 -0.04 0.13 0.02 -0.04 1.99 2.05 3gn5A1 GLU 87 HG2 -0.03 0.08 0.03 -0.04 2.34 2.39 3gn5A1 GLU 87 HG3 -0.03 -0.14 0.05 -0.04 2.34 2.18 3gn5A1 ALA 88 H -0.18 0.42 -0.26 -0.55 8.40 7.84 3gn5A1 ALA 88 HA -0.04 0.10 0.40 -0.75 4.34 4.05 3gn5A1 ALA 88 HB3 -0.91 0.03 0.01 -0.04 1.41 0.50 3gn5A1 SER 89 H -0.21 0.42 -0.17 -0.55 8.46 7.95 3gn5A1 SER 89 HA 0.28 0.12 0.39 -0.75 4.49 4.53 3gn5A1 SER 89 HB2 0.03 0.06 0.12 -0.04 3.95 4.11 3gn5A1 SER 89 HB3 0.10 0.23 0.04 -0.04 3.93 4.26 3gn5A1 GLU 90 H -0.02 0.42 -0.23 -0.55 8.60 8.23 3gn5A1 GLU 90 HA 0.02 -0.04 0.40 -0.75 4.29 3.91 3gn5A1 GLU 90 HB2 -0.03 0.10 0.18 -0.04 2.09 2.30 3gn5A1 GLU 90 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 3gn5A1 GLU 90 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3gn5A1 GLU 90 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3gn5A1 ILE 91 H -0.03 0.50 -0.07 -0.55 8.25 8.09 3gn5A1 ILE 91 HA -0.10 0.15 0.41 -0.75 4.18 3.88 3gn5A1 ILE 91 HB -0.14 -0.06 0.10 -0.04 1.89 1.74 3gn5A1 ILE 91 HG12 -0.11 -0.02 -0.02 -0.04 1.49 1.30 3gn5A1 ILE 91 HG13 -0.08 -0.04 0.02 -0.04 1.21 1.07 3gn5A1 ILE 91 HG23 -0.51 0.02 -0.28 -0.04 0.93 0.12 3gn5A1 ILE 91 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.59 3gn5A1 PHE 92 H 0.22 0.61 0.03 -0.55 8.34 8.64 3gn5A1 PHE 92 HA 0.07 0.13 0.70 -0.75 4.62 4.76 3gn5A1 PHE 92 HB2 0.30 0.09 0.11 -0.04 3.15 3.61 3gn5A1 PHE 92 HB3 0.23 -0.09 0.04 -0.04 3.06 3.20 3gn5A1 PHE 92 HD2 -0.03 0.04 0.03 -0.04 7.28 7.27 3gn5A1 PHE 92 HE2 -0.01 0.00 -0.20 -0.04 7.38 7.14 3gn5A1 PHE 92 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 3gn5A1 GLY 93 H 0.24 0.35 -0.07 -0.55 8.43 8.41 3gn5A1 GLY 93 HA2 0.11 -0.01 0.37 -0.51 4.01 3.98 3gn5A1 GLY 93 HA3 0.13 0.14 0.84 -0.51 4.01 4.61 3gn5A1 GLY 94 H 0.10 0.11 0.16 -0.55 8.43 8.25 3gn5A1 GLY 94 HA2 0.17 -0.01 0.32 -0.51 4.01 3.98 3gn5A1 GLY 94 HA3 0.24 0.18 0.91 -0.51 4.01 4.82 3gn5A1 GLY 95 H 0.08 0.13 0.02 -0.55 8.43 8.11 3gn5A1 GLY 95 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 3gn5A1 GLY 95 HA3 0.03 0.25 0.75 -0.51 4.01 4.52 3gn5A1 VAL 96 H 0.01 0.16 0.12 -0.55 8.24 7.98 3gn5A1 VAL 96 HA 0.00 -0.00 0.44 -0.75 4.13 3.81 3gn5A1 VAL 96 HB -0.00 0.05 0.11 -0.04 2.12 2.24 3gn5A1 VAL 96 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.83 3gn5A1 VAL 96 HG23 0.00 0.01 0.06 -0.04 0.95 0.99 3gn5A1 ASN 97 H -0.00 0.09 0.16 -0.55 8.53 8.22 3gn5A1 ASN 97 HA -0.02 -0.08 0.30 -0.75 4.76 4.20 3gn5A1 ASN 97 HB2 -0.03 0.35 -0.10 -0.04 2.88 3.06 3gn5A1 ASN 97 HB3 -0.04 -0.03 0.14 -0.04 2.79 2.82 3gn5A1 ASN 97 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 3gn5A1 ASN 97 HD22 -0.02 0.07 -0.08 -0.04 7.74 7.68 3gn5A1 ALA 98 H -0.03 0.44 -0.43 -0.55 8.40 7.82 3gn5A1 ALA 98 HA -0.39 0.14 0.29 -0.75 4.34 3.63 3gn5A1 ALA 98 HB3 -0.11 0.02 -0.13 -0.04 1.41 1.15 3gn5A1 PHE 99 H 0.18 0.11 -0.12 -0.55 8.34 7.96 3gn5A1 PHE 99 HA -0.13 0.13 0.28 -0.75 4.62 4.15 3gn5A1 PHE 99 HB2 -0.03 0.06 0.12 -0.04 3.15 3.26 3gn5A1 PHE 99 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.97 3gn5A1 PHE 99 HD2 0.03 -0.06 -0.09 -0.04 7.28 7.11 3gn5A1 PHE 99 HE2 -0.00 0.14 -0.09 -0.04 7.38 7.38 3gn5A1 PHE 99 HZ -0.48 0.07 -0.08 -0.04 7.32 6.78 3gn5A1 SER 100 H 0.01 -0.01 -0.37 -0.55 8.46 7.55 3gn5A1 SER 100 HA 0.02 0.07 0.51 -0.75 4.49 4.34 3gn5A1 SER 100 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 3gn5A1 SER 100 HB3 -0.00 -0.14 0.06 -0.04 3.93 3.80 3gn5A1 ARG 101 H -0.15 0.50 -0.25 -0.55 8.46 8.00 3gn5A1 ARG 101 HA -0.04 0.05 0.51 -0.75 4.34 4.11 3gn5A1 ARG 101 HB2 -0.25 0.20 0.13 -0.04 1.90 1.94 3gn5A1 ARG 101 HB3 -0.05 -0.04 -0.19 -0.04 1.80 1.48 3gn5A1 ARG 101 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.49 3gn5A1 ARG 101 HG3 -0.08 0.12 0.02 -0.04 1.67 1.68 3gn5A1 ARG 101 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 3gn5A1 ARG 101 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3gn5A1 TYR 102 H -0.35 0.61 0.02 -0.55 8.29 8.03 3gn5A1 TYR 102 HA -0.10 0.17 0.44 -0.75 4.56 4.31 3gn5A1 TYR 102 HB2 -0.34 -0.02 0.04 -0.04 3.06 2.71 3gn5A1 TYR 102 HB3 -0.26 0.00 0.02 -0.04 2.98 2.70 3gn5A1 TYR 102 HD2 -0.72 -0.01 -0.22 -0.04 7.15 6.17 3gn5A1 TYR 102 HE2 -0.13 0.09 -0.24 -0.04 6.85 6.52 3gn5A1 GLU 103 H 0.03 0.43 -0.34 -0.55 8.60 8.17 3gn5A1 GLU 103 HA 0.02 0.08 0.58 -0.75 4.29 4.22 3gn5A1 GLU 103 HB2 0.04 0.06 0.09 -0.04 2.09 2.23 3gn5A1 GLU 103 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 3gn5A1 GLU 103 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.28 3gn5A1 GLU 103 HG3 0.07 0.11 0.02 -0.04 2.34 2.50 3gn5A1 LYS 104 H 0.01 0.28 -0.23 -0.55 8.42 7.93 3gn5A1 LYS 104 HA 0.01 0.12 0.78 -0.75 4.32 4.46 3gn5A1 LYS 104 HB2 -0.00 0.06 0.14 -0.04 1.87 2.03 3gn5A1 LYS 104 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 3gn5A1 LYS 104 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3gn5A1 LYS 104 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3gn5A1 LYS 104 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 3gn5A1 LYS 104 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3gn5A1 LYS 104 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3gn5A1 LYS 104 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3gn5A1 GLY 105 H 0.02 0.27 -0.46 -0.55 8.43 7.71 3gn5A1 GLY 105 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 3gn5A1 GLY 105 HA3 -0.01 0.05 0.52 -0.51 4.01 4.06 3gn5A1 ASN 106 H 0.02 0.48 -0.02 -0.55 8.53 8.46 3gn5A1 ASN 106 HA -0.01 0.15 0.56 -0.75 4.76 4.70 3gn5A1 ASN 106 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 3gn5A1 ASN 106 HB3 -0.00 -0.05 0.09 -0.04 2.79 2.78 3gn5A1 ASN 106 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 3gn5A1 ASN 106 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.65 3gn5A1 ALA 107 H 0.05 0.25 -0.19 -0.55 8.40 7.96 3gn5A1 ALA 107 HA 0.03 0.07 0.41 -0.75 4.34 4.10 3gn5A1 ALA 107 HB3 0.12 0.03 -0.17 -0.04 1.41 1.35 3gn5A1 GLN 108 H 0.01 0.14 0.07 -0.55 8.47 8.14 3gn5A1 GLN 108 HA -0.14 0.17 0.78 -0.75 4.36 4.42 3gn5A1 GLN 108 HB2 -0.05 -0.08 0.12 -0.04 2.15 2.10 3gn5A1 GLN 108 HB3 -0.09 0.16 -0.04 -0.04 2.02 2.01 3gn5A1 GLN 108 HG2 -0.09 -0.11 -0.10 -0.04 2.40 2.06 3gn5A1 GLN 108 HG3 -0.10 0.19 0.03 -0.04 2.39 2.47 3gn5A1 GLN 108 HE21 -0.13 -0.05 0.03 -0.04 6.97 6.78 3gn5A1 GLN 108 HE22 -0.16 0.32 0.14 -0.04 7.69 7.95 3gn5A1 PRO 109 HA -0.30 0.05 0.61 -0.51 4.44 4.29 3gn5A1 PRO 109 HB2 -0.29 0.03 -0.08 -0.04 2.28 1.90 3gn5A1 PRO 109 HB3 -0.70 0.01 0.04 -0.04 2.02 1.34 3gn5A1 PRO 109 HG2 -0.48 0.03 0.01 -0.04 2.03 1.55 3gn5A1 PRO 109 HG3 -1.46 0.02 0.00 -0.04 2.03 0.54 3gn5A1 PRO 109 HD2 -0.30 0.09 0.20 -0.04 3.68 3.62 3gn5A1 PRO 109 HD3 -0.49 0.27 0.21 -0.04 3.65 3.60 3gn5A1 HIS 110 H 0.12 0.09 0.13 -0.55 8.41 8.20 3gn5A1 HIS 110 HA -0.01 0.20 0.58 -0.75 4.63 4.65 3gn5A1 HIS 110 HB2 0.04 0.09 0.16 -0.04 3.26 3.51 3gn5A1 HIS 110 HB3 0.03 -0.13 0.13 -0.04 3.20 3.19 3gn5A1 HIS 110 HD2 0.03 0.04 0.06 -0.04 6.97 7.06 3gn5A1 HIS 110 HE1 0.02 0.04 0.02 -0.04 7.75 7.80 3gn5A1 PRO 111 HA -0.07 0.14 0.42 -0.51 4.44 4.43 3gn5A1 PRO 111 HB2 -0.13 -0.02 0.02 -0.04 2.28 2.12 3gn5A1 PRO 111 HB3 -0.07 0.08 0.07 -0.04 2.02 2.06 3gn5A1 PRO 111 HG2 -0.23 0.04 0.10 -0.04 2.03 1.90 3gn5A1 PRO 111 HG3 -0.14 0.11 0.10 -0.04 2.03 2.06 3gn5A1 PRO 111 HD2 -1.03 0.05 0.24 -0.04 3.68 2.89 3gn5A1 PRO 111 HD3 -0.26 0.25 0.23 -0.04 3.65 3.83 3gn5A1 SER 112 H 0.50 0.09 -0.32 -0.55 8.46 8.18 3gn5A1 SER 112 HA 0.12 0.11 0.54 -0.75 4.49 4.50 3gn5A1 SER 112 HB2 0.24 -0.02 0.04 -0.04 3.95 4.17 3gn5A1 SER 112 HB3 0.11 0.08 0.00 -0.04 3.93 4.08 3gn5A1 THR 113 H 0.19 0.13 -0.18 -0.55 8.28 7.88 3gn5A1 THR 113 HA 0.20 0.17 0.55 -0.75 4.39 4.56 3gn5A1 THR 113 HB -0.00 0.04 0.04 -0.04 4.32 4.36 3gn5A1 THR 113 HG23 0.15 0.01 -0.12 -0.04 1.22 1.22 3gn5A1 ILE 114 H 0.00 0.44 -0.19 -0.55 8.25 7.96 3gn5A1 ILE 114 HA -0.02 0.01 0.38 -0.75 4.18 3.80 3gn5A1 ILE 114 HB -0.03 0.12 0.09 -0.04 1.89 2.03 3gn5A1 ILE 114 HG12 -0.14 -0.07 0.00 -0.04 1.49 1.24 3gn5A1 ILE 114 HG13 -0.12 0.04 -0.14 -0.04 1.21 0.95 3gn5A1 ILE 114 HG23 -0.05 0.06 -0.09 -0.04 0.93 0.80 3gn5A1 ILE 114 HD13 -0.11 0.02 -0.07 -0.04 0.88 0.68 3gn5A1 LYS 115 H 0.05 0.44 -0.17 -0.55 8.42 8.18 3gn5A1 LYS 115 HA 0.06 0.05 0.48 -0.75 4.32 4.15 3gn5A1 LYS 115 HB2 0.07 0.02 0.17 -0.04 1.87 2.09 3gn5A1 LYS 115 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 3gn5A1 LYS 115 HG2 0.02 -0.02 0.03 -0.04 1.46 1.46 3gn5A1 LYS 115 HG3 0.02 0.11 0.08 -0.04 1.46 1.62 3gn5A1 LYS 115 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 3gn5A1 LYS 115 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 3gn5A1 LYS 115 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3gn5A1 LYS 115 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3gn5A1 LEU 116 H 0.13 0.59 -0.16 -0.55 8.37 8.39 3gn5A1 LEU 116 HA 0.15 -0.02 0.50 -0.75 4.35 4.24 3gn5A1 LEU 116 HB2 0.18 0.22 0.24 -0.04 1.64 2.23 3gn5A1 LEU 116 HB3 0.40 0.06 0.17 -0.04 1.64 2.23 3gn5A1 LEU 116 HG 0.19 -0.04 -0.03 -0.04 1.64 1.72 3gn5A1 LEU 116 HD13 0.06 -0.03 0.03 -0.04 0.93 0.96 3gn5A1 LEU 116 HD23 0.10 0.02 0.08 -0.04 0.89 1.04 3gn5A1 LEU 117 H 0.15 0.64 -0.19 -0.55 8.37 8.42 3gn5A1 LEU 117 HA 0.09 -0.01 0.38 -0.75 4.35 4.05 3gn5A1 LEU 117 HB2 0.08 0.17 0.18 -0.04 1.64 2.03 3gn5A1 LEU 117 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 3gn5A1 LEU 117 HG -0.30 0.09 0.02 -0.04 1.64 1.42 3gn5A1 LEU 117 HD13 -0.17 -0.04 -0.09 -0.04 0.93 0.59 3gn5A1 LEU 117 HD23 -0.53 -0.02 -0.04 -0.04 0.89 0.25 3gn5A1 ARG 118 H 0.16 0.57 -0.14 -0.55 8.46 8.49 3gn5A1 ARG 118 HA 0.33 -0.01 0.46 -0.75 4.34 4.37 3gn5A1 ARG 118 HB2 0.10 0.14 0.18 -0.04 1.90 2.28 3gn5A1 ARG 118 HB3 0.10 -0.06 -0.00 -0.04 1.80 1.79 3gn5A1 ARG 118 HG2 0.05 -0.08 0.03 -0.04 1.67 1.62 3gn5A1 ARG 118 HG3 0.05 0.18 -0.00 -0.04 1.67 1.86 3gn5A1 ARG 118 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 3gn5A1 ARG 118 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.09 3gn5A1 VAL 119 H 0.15 0.53 -0.15 -0.55 8.24 8.22 3gn5A1 VAL 119 HA 0.19 0.03 0.56 -0.75 4.13 4.16 3gn5A1 VAL 119 HB 0.13 0.12 0.15 -0.04 2.12 2.48 3gn5A1 VAL 119 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 3gn5A1 VAL 119 HG23 0.08 0.05 0.03 -0.04 0.95 1.07 3gn5A1 LEU 120 H 0.20 0.68 -0.05 -0.55 8.37 8.65 3gn5A1 LEU 120 HA 0.15 0.08 0.34 -0.75 4.35 4.17 3gn5A1 LEU 120 HB2 0.34 0.12 0.06 -0.04 1.64 2.13 3gn5A1 LEU 120 HB3 0.23 -0.02 -0.09 -0.04 1.64 1.72 3gn5A1 LEU 120 HG 0.13 -0.03 -0.09 -0.04 1.64 1.61 3gn5A1 LEU 120 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 3gn5A1 LEU 120 HD23 0.07 0.03 -0.13 -0.04 0.89 0.81 3gn5A1 ASP 121 H 0.11 0.50 -0.30 -0.55 8.40 8.17 3gn5A1 ASP 121 HA -0.00 0.00 0.39 -0.75 4.63 4.27 3gn5A1 ASP 121 HB2 0.04 0.10 0.14 -0.04 2.71 2.94 3gn5A1 ASP 121 HB3 0.13 0.16 0.12 -0.04 2.70 3.07 3gn5A1 LYS 122 H 0.08 0.29 -0.29 -0.55 8.42 7.94 3gn5A1 LYS 122 HA -0.07 0.07 0.58 -0.75 4.32 4.14 3gn5A1 LYS 122 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 3gn5A1 LYS 122 HB3 -0.27 -0.07 0.05 -0.04 1.79 1.45 3gn5A1 LYS 122 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 3gn5A1 LYS 122 HG3 0.04 0.00 -0.02 -0.04 1.46 1.45 3gn5A1 LYS 122 HD2 0.07 0.09 0.02 -0.04 1.69 1.83 3gn5A1 LYS 122 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 3gn5A1 LYS 122 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3gn5A1 LYS 122 HE3 0.03 -0.00 0.00 -0.04 2.99 2.99 3gn5A1 HIS 123 H 0.11 0.37 -0.27 -0.55 8.41 8.07 3gn5A1 HIS 123 HA 0.02 0.13 0.89 -0.75 4.63 4.92 3gn5A1 HIS 123 HB2 0.04 0.14 0.15 -0.04 3.26 3.54 3gn5A1 HIS 123 HB3 0.02 -0.18 0.14 -0.04 3.20 3.14 3gn5A1 HIS 123 HD2 0.04 0.09 0.03 -0.04 6.97 7.09 3gn5A1 HIS 123 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 3gn5A1 PRO 124 HA 0.07 0.11 0.40 -0.51 4.44 4.51 3gn5A1 PRO 124 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 3gn5A1 PRO 124 HB3 0.03 0.13 0.07 -0.04 2.02 2.21 3gn5A1 PRO 124 HG2 0.02 -0.07 0.02 -0.04 2.03 1.95 3gn5A1 PRO 124 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 3gn5A1 PRO 124 HD2 -0.00 0.10 -0.01 -0.04 3.68 3.72 3gn5A1 PRO 124 HD3 0.00 0.34 -0.29 -0.04 3.65 3.65 3gn5A1 GLU 125 H 0.07 0.12 -0.43 -0.55 8.60 7.82 3gn5A1 GLU 125 HA 0.02 0.10 0.51 -0.75 4.29 4.17 3gn5A1 GLU 125 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 3gn5A1 GLU 125 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 3gn5A1 GLU 125 HG2 0.06 0.04 -0.28 -0.04 2.34 2.11 3gn5A1 GLU 125 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 3gn5A1 LEU 126 H 0.07 0.57 -0.23 -0.55 8.37 8.23 3gn5A1 LEU 126 HA 0.00 0.05 0.53 -0.75 4.35 4.18 3gn5A1 LEU 126 HB2 0.05 0.20 0.04 -0.04 1.64 1.89 3gn5A1 LEU 126 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 3gn5A1 LEU 126 HG 0.04 -0.00 0.03 -0.04 1.64 1.66 3gn5A1 LEU 126 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.77 3gn5A1 LEU 126 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3gn5A1 LEU 127 H 0.01 0.40 -0.43 -0.55 8.37 7.81 3gn5A1 LEU 127 HA -0.07 0.05 0.25 -0.75 4.35 3.82 3gn5A1 LEU 127 HB2 0.00 0.16 0.14 -0.04 1.64 1.90 3gn5A1 LEU 127 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 3gn5A1 LEU 127 HG -0.06 -0.08 -0.12 -0.04 1.64 1.34 3gn5A1 LEU 127 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.75 3gn5A1 LEU 127 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3gn5A1 ASN 128 H -0.02 0.24 -0.24 -0.55 8.53 7.96 3gn5A1 ASN 128 HA -0.04 0.01 0.38 -0.75 4.76 4.36 3gn5A1 ASN 128 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 3gn5A1 ASN 128 HB3 -0.02 0.01 0.09 -0.04 2.79 2.84 3gn5A1 ASN 128 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 3gn5A1 ASN 128 HD22 -0.01 0.13 0.11 -0.04 7.74 7.94 3gn5A1 GLU 129 H -0.03 0.39 -0.32 -0.55 8.60 8.09 3gn5A1 GLU 129 HA -0.03 0.05 0.52 -0.75 4.29 4.08 3gn5A1 GLU 129 HB2 -0.03 0.16 0.10 -0.04 2.09 2.27 3gn5A1 GLU 129 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.96 3gn5A1 GLU 129 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 3gn5A1 GLU 129 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 3gn5A1 ILE 130 H -0.08 0.33 -0.19 -0.55 8.25 7.77 3gn5A1 ILE 130 HA -0.07 0.19 0.92 -0.75 4.18 4.46 3gn5A1 ILE 130 HB -0.16 0.09 0.14 -0.04 1.89 1.92 3gn5A1 ILE 130 HG12 -0.17 0.02 0.00 -0.04 1.49 1.30 3gn5A1 ILE 130 HG13 -0.27 0.03 -0.23 -0.04 1.21 0.70 3gn5A1 ILE 130 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 3gn5A1 ILE 130 HD13 -0.53 -0.01 -0.12 -0.04 0.88 0.18 3gn5A1 ARG 131 H -0.08 0.20 -0.20 -0.55 8.46 7.83 3gn5A1 ARG 131 HA -0.09 0.21 0.63 -0.75 4.34 4.33 3gn5A1 ARG 131 HB2 -0.08 -0.07 0.02 -0.04 1.90 1.73 3gn5A1 ARG 131 HB3 -0.10 0.10 -0.02 -0.04 1.80 1.74 3gn5A1 ARG 131 HG2 -0.05 0.08 0.05 -0.04 1.67 1.70 3gn5A1 ARG 131 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 3gn5A1 ARG 131 HD2 -0.05 0.01 -0.16 -0.04 3.22 2.99 3gn5A1 ARG 131 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07