============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 25.812 27.354 14.600 -99.200 -91.000 TRP 15 1.040 13.322 14.433 6.839 -99.200 -91.000 TRP6 15 1.020 10.993 14.463 7.316 -99.200 -91.000 PHE 44 1.000 16.618 26.487 19.950 -99.200 -91.000 PHE 48 1.000 27.512 38.829 23.593 -99.200 -91.000 PHE 60 1.000 15.920 12.811 15.320 -99.200 -91.000 HIS 79 0.900 13.727 31.812 13.968 -99.200 -91.000 TRP 97 1.040 -5.827 13.299 12.901 -99.200 -91.000 TRP6 97 1.020 -7.571 14.893 13.146 -99.200 -91.000 PHE 111 1.000 13.662 29.531 21.798 -99.200 -91.000 TRP 113 1.040 12.402 28.993 32.980 -99.200 -91.000 TRP6 113 1.020 10.416 28.742 34.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx9B1 ALA 86 HA -0.02 -0.08 0.24 -0.75 4.34 3.72 2gx9B1 ALA 86 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 2gx9B1 SER 87 H -0.05 0.05 0.12 -0.55 8.46 8.04 2gx9B1 SER 87 HA -0.17 0.14 0.76 -0.75 4.49 4.47 2gx9B1 SER 87 HB2 -0.09 -0.01 0.13 -0.04 3.95 3.94 2gx9B1 SER 87 HB3 -0.28 -0.02 0.05 -0.04 3.93 3.64 2gx9B1 ARG 88 H -0.28 0.32 0.36 -0.55 8.46 8.31 2gx9B1 ARG 88 HA -0.18 0.19 0.70 -0.75 4.34 4.30 2gx9B1 ARG 88 HB2 -0.11 -0.04 0.08 -0.04 1.90 1.79 2gx9B1 ARG 88 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.81 2gx9B1 ARG 88 HG2 -0.04 0.05 0.02 -0.04 1.67 1.66 2gx9B1 ARG 88 HG3 -0.10 0.09 -0.34 -0.04 1.67 1.29 2gx9B1 ARG 88 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2gx9B1 ARG 88 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 2gx9B1 TYR 89 H 0.08 0.27 0.18 -0.55 8.29 8.27 2gx9B1 TYR 89 HA 0.05 0.26 1.06 -0.75 4.56 5.18 2gx9B1 TYR 89 HB2 0.02 -0.01 -0.00 -0.04 3.06 3.03 2gx9B1 TYR 89 HB3 0.03 0.02 -0.11 -0.04 2.98 2.87 2gx9B1 TYR 89 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.92 2gx9B1 TYR 89 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 2gx9B1 LEU 90 H 0.18 0.73 0.30 -0.55 8.37 9.03 2gx9B1 LEU 90 HA 0.09 0.16 0.92 -0.75 4.35 4.77 2gx9B1 LEU 90 HB2 0.07 0.00 -0.06 -0.04 1.64 1.61 2gx9B1 LEU 90 HB3 0.13 -0.03 0.08 -0.04 1.64 1.78 2gx9B1 LEU 90 HG 0.09 0.01 -0.20 -0.04 1.64 1.49 2gx9B1 LEU 90 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 2gx9B1 LEU 90 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 2gx9B1 THR 91 H 0.07 0.28 0.17 -0.55 8.28 8.25 2gx9B1 THR 91 HA 0.09 0.28 1.19 -0.75 4.39 5.19 2gx9B1 THR 91 HB 0.05 -0.05 -0.13 -0.04 4.32 4.15 2gx9B1 THR 91 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 2gx9B1 ASP 92 H 0.05 0.50 0.26 -0.55 8.40 8.66 2gx9B1 ASP 92 HA 0.01 0.12 0.62 -0.75 4.63 4.63 2gx9B1 ASP 92 HB2 0.01 0.01 0.23 -0.04 2.71 2.92 2gx9B1 ASP 92 HB3 -0.01 0.06 0.18 -0.04 2.70 2.89 2gx9B1 THR 94 HA -0.03 -0.02 0.17 -0.75 4.39 3.76 2gx9B1 THR 94 HB -0.03 -0.08 0.11 -0.04 4.32 4.28 2gx9B1 THR 94 HG23 -0.06 0.03 0.10 -0.04 1.22 1.25 2gx9B1 LEU 95 H -0.01 0.09 0.10 -0.55 8.37 7.99 2gx9B1 LEU 95 HA -0.01 0.12 0.45 -0.75 4.35 4.15 2gx9B1 LEU 95 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.69 2gx9B1 LEU 95 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 2gx9B1 LEU 95 HG -0.00 0.06 -0.25 -0.04 1.64 1.41 2gx9B1 LEU 95 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 2gx9B1 LEU 95 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2gx9B1 GLU 96 H -0.01 -0.02 -0.19 -0.55 8.60 7.84 2gx9B1 GLU 96 HA 0.01 0.08 0.30 -0.75 4.29 3.94 2gx9B1 GLU 96 HB2 0.00 -0.06 0.06 -0.04 2.09 2.04 2gx9B1 GLU 96 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 2gx9B1 GLU 96 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 2gx9B1 GLU 96 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 2gx9B1 GLU 97 H -0.01 0.01 -0.35 -0.55 8.60 7.70 2gx9B1 GLU 97 HA 0.12 0.05 0.26 -0.75 4.29 3.97 2gx9B1 GLU 97 HB2 -0.07 0.27 0.02 -0.04 2.09 2.27 2gx9B1 GLU 97 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 2gx9B1 GLU 97 HG2 -0.18 0.03 -0.04 -0.04 2.34 2.11 2gx9B1 GLU 97 HG3 -0.12 -0.13 -0.03 -0.04 2.34 2.03 2gx9B1 SER 99 HA 0.03 -0.10 0.23 -0.75 4.49 3.89 2gx9B1 SER 99 HB2 0.01 -0.11 0.07 -0.04 3.95 3.88 2gx9B1 SER 99 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2gx9B1 ARG 100 H 0.06 0.36 -0.76 -0.55 8.46 7.56 2gx9B1 ARG 100 HA 0.06 -0.12 0.37 -0.75 4.34 3.89 2gx9B1 ARG 100 HB2 0.07 0.23 0.10 -0.04 1.90 2.26 2gx9B1 ARG 100 HB3 0.09 0.00 0.04 -0.04 1.80 1.88 2gx9B1 ARG 100 HG2 0.10 0.26 0.04 -0.04 1.67 2.03 2gx9B1 ARG 100 HG3 0.06 -0.13 0.06 -0.04 1.67 1.63 2gx9B1 ARG 100 HD2 0.09 -0.02 0.00 -0.04 3.22 3.24 2gx9B1 ARG 100 HD3 0.08 -0.09 0.03 -0.04 3.22 3.20 2gx9B1 ASP 101 H 0.07 0.01 0.21 -0.55 8.40 8.15 2gx9B1 ASP 101 HA 0.14 0.12 0.68 -0.75 4.63 4.82 2gx9B1 ASP 101 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 2gx9B1 ASP 101 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 2gx9B1 TRP 102 H 0.12 0.26 0.20 -0.55 7.97 8.00 2gx9B1 TRP 102 HA -0.02 0.09 0.54 -0.75 4.62 4.48 2gx9B1 TRP 102 HB2 -0.05 0.07 0.12 -0.04 3.23 3.33 2gx9B1 TRP 102 HB3 -0.04 0.09 -0.22 -0.04 3.23 3.02 2gx9B1 TRP 102 HD1 -0.05 0.06 -0.04 -0.04 7.22 7.14 2gx9B1 TRP 102 HE1 -0.06 -0.02 -0.10 -0.04 10.20 9.98 2gx9B1 TRP 102 HE3 -0.06 0.21 -0.12 -0.04 7.59 7.59 2gx9B1 TRP 102 HZ2 -0.06 -0.05 -0.20 -0.04 7.44 7.09 2gx9B1 TRP 102 HZ3 -0.05 0.16 -0.36 -0.04 7.13 6.83 2gx9B1 TRP 102 HH2 -0.06 0.01 -0.50 -0.04 7.19 6.60 2gx9B1 SER 103 H 0.08 0.27 0.06 -0.55 8.46 8.33 2gx9B1 SER 103 HA -0.68 0.19 0.38 -0.75 4.49 3.62 2gx9B1 SER 103 HB2 -0.20 0.03 0.09 -0.04 3.95 3.83 2gx9B1 SER 103 HB3 -0.20 0.06 -0.07 -0.04 3.93 3.67 2gx9B1 LEU 105 HA -0.02 -0.04 0.24 -0.75 4.35 3.77 2gx9B1 LEU 105 HB2 0.02 -0.09 0.11 -0.04 1.64 1.64 2gx9B1 LEU 105 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 2gx9B1 LEU 105 HG 0.03 0.04 0.01 -0.04 1.64 1.68 2gx9B1 LEU 105 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2gx9B1 LEU 105 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2gx9B1 ILE 106 H 0.01 0.11 0.06 -0.55 8.25 7.87 2gx9B1 ILE 106 HA -0.02 0.22 0.87 -0.75 4.18 4.50 2gx9B1 ILE 106 HB 0.01 -0.19 0.14 -0.04 1.89 1.80 2gx9B1 ILE 106 HG12 -0.00 0.10 -0.12 -0.04 1.49 1.43 2gx9B1 ILE 106 HG13 0.01 -0.09 -0.22 -0.04 1.21 0.87 2gx9B1 ILE 106 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 2gx9B1 ILE 106 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 2gx9B1 PRO 107 HA -0.03 0.07 0.29 -0.51 4.44 4.26 2gx9B1 PRO 107 HB2 -0.06 -0.01 -0.06 -0.04 2.28 2.11 2gx9B1 PRO 107 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 2gx9B1 PRO 107 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 2gx9B1 PRO 107 HG3 -0.08 0.06 -0.02 -0.04 2.03 1.94 2gx9B1 PRO 107 HD2 -0.04 0.07 0.14 -0.04 3.68 3.82 2gx9B1 PRO 107 HD3 -0.04 0.32 -0.04 -0.04 3.65 3.85 2gx9B1 LYS 108 H -0.00 0.29 0.22 -0.55 8.42 8.38 2gx9B1 LYS 108 HA -0.03 0.09 0.69 -0.75 4.32 4.31 2gx9B1 LYS 108 HB2 -0.02 0.04 -0.09 -0.04 1.87 1.76 2gx9B1 LYS 108 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2gx9B1 LYS 108 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 2gx9B1 LYS 108 HG3 -0.07 0.01 0.08 -0.04 1.46 1.45 2gx9B1 LYS 108 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.59 2gx9B1 LYS 108 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 2gx9B1 LYS 108 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.79 2gx9B1 LYS 108 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.76 2gx9B1 GLN 109 H -0.03 0.22 0.18 -0.55 8.47 8.30 2gx9B1 GLN 109 HA 0.01 0.40 1.10 -0.75 4.36 5.11 2gx9B1 GLN 109 HB2 -0.02 -0.06 -0.08 -0.04 2.15 1.95 2gx9B1 GLN 109 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 2gx9B1 GLN 109 HG2 -0.03 0.06 -0.24 -0.04 2.40 2.15 2gx9B1 GLN 109 HG3 -0.04 -0.06 -0.20 -0.04 2.39 2.05 2gx9B1 GLN 109 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.82 2gx9B1 GLN 109 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 2gx9B1 LYS 110 H 0.00 0.56 0.29 -0.55 8.42 8.72 2gx9B1 LYS 110 HA -0.01 0.08 0.80 -0.75 4.32 4.43 2gx9B1 LYS 110 HB2 -0.01 0.08 -0.23 -0.04 1.87 1.67 2gx9B1 LYS 110 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 2gx9B1 LYS 110 HG2 -0.00 -0.05 -0.49 -0.04 1.46 0.88 2gx9B1 LYS 110 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2gx9B1 LYS 110 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 2gx9B1 LYS 110 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.50 2gx9B1 LYS 110 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.87 2gx9B1 LYS 110 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 2gx9B1 VAL 111 H -0.01 0.15 0.15 -0.55 8.24 7.99 2gx9B1 VAL 111 HA 0.00 0.18 0.95 -0.75 4.13 4.51 2gx9B1 VAL 111 HB -0.00 -0.04 0.19 -0.04 2.12 2.23 2gx9B1 VAL 111 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2gx9B1 VAL 111 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.92 2gx9B1 ALA 112 H 0.00 0.97 0.18 -0.55 8.40 9.01 2gx9B1 ALA 112 HA 0.01 0.13 0.89 -0.75 4.34 4.61 2gx9B1 ALA 112 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.36 2gx9B1 GLY 113 H 0.01 0.19 -0.06 -0.55 8.43 8.03 2gx9B1 GLY 113 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2gx9B1 GLY 113 HA3 0.03 0.07 0.55 -0.51 4.01 4.15 2gx9B1 PRO 114 HA 0.04 0.11 0.55 -0.51 4.44 4.63 2gx9B1 PRO 114 HB2 0.12 -0.06 0.02 -0.04 2.28 2.32 2gx9B1 PRO 114 HB3 0.07 0.11 0.09 -0.04 2.02 2.26 2gx9B1 PRO 114 HG2 0.10 -0.03 0.01 -0.04 2.03 2.07 2gx9B1 PRO 114 HG3 0.12 0.04 0.18 -0.04 2.03 2.33 2gx9B1 PRO 114 HD2 0.04 0.21 0.34 -0.04 3.68 4.23 2gx9B1 PRO 114 HD3 0.05 0.06 0.24 -0.04 3.65 3.96 2gx9B1 LEU 115 H 0.01 0.38 -0.59 -0.55 8.37 7.62 2gx9B1 LEU 115 HA -0.02 0.22 0.97 -0.75 4.35 4.77 2gx9B1 LEU 115 HB2 -0.04 0.07 -0.02 -0.04 1.64 1.62 2gx9B1 LEU 115 HB3 -0.06 0.04 -0.15 -0.04 1.64 1.43 2gx9B1 LEU 115 HG -0.09 -0.10 -0.29 -0.04 1.64 1.13 2gx9B1 LEU 115 HD13 -0.17 0.01 -0.25 -0.04 0.93 0.48 2gx9B1 LEU 115 HD23 -0.32 0.01 -0.26 -0.04 0.89 0.29 2gx9B1 CYS 116 H -0.01 0.91 0.31 -0.55 8.50 9.16 2gx9B1 CYS 116 HA 0.00 0.15 0.99 -0.75 4.58 4.96 2gx9B1 CYS 116 HB2 0.00 -0.04 -0.02 -0.04 2.97 2.87 2gx9B1 CYS 116 HB3 0.01 0.03 0.11 -0.04 2.97 3.07 2gx9B1 ILE 117 H 0.00 0.77 0.39 -0.55 8.25 8.86 2gx9B1 ILE 117 HA 0.01 0.28 1.21 -0.75 4.18 4.92 2gx9B1 ILE 117 HB 0.01 -0.05 0.09 -0.04 1.89 1.89 2gx9B1 ILE 117 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.34 2gx9B1 ILE 117 HG13 -0.00 -0.04 -0.19 -0.04 1.21 0.94 2gx9B1 ILE 117 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2gx9B1 ILE 117 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2gx9B1 ARG 118 H 0.07 0.76 0.32 -0.55 8.46 9.06 2gx9B1 ARG 118 HA 0.07 0.35 0.99 -0.75 4.34 4.99 2gx9B1 ARG 118 HB2 0.31 -0.02 0.07 -0.04 1.90 2.22 2gx9B1 ARG 118 HB3 0.19 0.04 0.06 -0.04 1.80 2.06 2gx9B1 ARG 118 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 2gx9B1 ARG 118 HG3 0.07 -0.07 -0.46 -0.04 1.67 1.17 2gx9B1 ARG 118 HD2 0.10 0.01 -0.12 -0.04 3.22 3.16 2gx9B1 ARG 118 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.09 2gx9B1 ASP 120 HA 0.08 -0.08 0.23 -0.75 4.63 4.11 2gx9B1 ASP 120 HB2 0.29 0.05 -0.02 -0.04 2.71 2.99 2gx9B1 ASP 120 HB3 0.13 -0.03 0.15 -0.04 2.70 2.91 2gx9B1 GLN 121 H 0.03 0.65 0.25 -0.55 8.47 8.85 2gx9B1 GLN 121 HA 0.04 0.17 0.59 -0.75 4.36 4.41 2gx9B1 GLN 121 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 2gx9B1 GLN 121 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 2gx9B1 GLN 121 HG2 -0.03 -0.00 -0.00 -0.04 2.40 2.32 2gx9B1 GLN 121 HG3 -0.01 0.11 -0.03 -0.04 2.39 2.42 2gx9B1 GLN 121 HE21 -0.14 -0.06 -0.00 -0.04 6.97 6.73 2gx9B1 GLN 121 HE22 -0.14 0.03 0.01 -0.04 7.69 7.55 2gx9B1 ALA 122 H 0.04 0.01 -0.21 -0.55 8.40 7.69 2gx9B1 ALA 122 HA 0.04 0.10 0.53 -0.75 4.34 4.25 2gx9B1 ALA 122 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2gx9B1 ILE 123 H 0.05 0.30 -0.47 -0.55 8.25 7.58 2gx9B1 ILE 123 HA 0.04 0.08 0.31 -0.75 4.18 3.85 2gx9B1 ILE 123 HB 0.04 0.19 0.09 -0.04 1.89 2.18 2gx9B1 ILE 123 HG12 0.06 -0.02 -0.01 -0.04 1.49 1.48 2gx9B1 ILE 123 HG13 0.04 0.01 0.02 -0.04 1.21 1.23 2gx9B1 ILE 123 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2gx9B1 ILE 123 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.75 2gx9B1 ASP 125 HA 0.01 0.26 0.19 -0.75 4.63 4.34 2gx9B1 ASP 125 HB2 0.01 -0.08 0.11 -0.04 2.71 2.71 2gx9B1 ASP 125 HB3 0.01 -0.08 0.18 -0.04 2.70 2.76 2gx9B1 LYS 126 H 0.02 0.25 0.03 -0.55 8.42 8.16 2gx9B1 LYS 126 HA 0.02 0.13 1.00 -0.75 4.32 4.71 2gx9B1 LYS 126 HB2 0.02 0.03 -0.08 -0.04 1.87 1.79 2gx9B1 LYS 126 HB3 0.02 -0.10 0.06 -0.04 1.79 1.73 2gx9B1 LYS 126 HG2 0.02 0.09 -0.18 -0.04 1.46 1.36 2gx9B1 LYS 126 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 2gx9B1 LYS 126 HD2 0.02 -0.11 0.02 -0.04 1.69 1.58 2gx9B1 LYS 126 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2gx9B1 LYS 126 HE2 0.02 0.09 -0.07 -0.04 2.99 2.99 2gx9B1 LYS 126 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2gx9B1 ASN 127 H 0.01 0.09 0.23 -0.55 8.53 8.31 2gx9B1 ASN 127 HA 0.01 0.24 0.96 -0.75 4.76 5.22 2gx9B1 ASN 127 HB2 0.01 -0.12 0.21 -0.04 2.88 2.94 2gx9B1 ASN 127 HB3 0.01 0.04 -0.00 -0.04 2.79 2.80 2gx9B1 ASN 127 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2gx9B1 ASN 127 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 2gx9B1 ILE 128 H 0.02 0.79 0.36 -0.55 8.25 8.88 2gx9B1 ILE 128 HA 0.03 0.28 0.92 -0.75 4.18 4.65 2gx9B1 ILE 128 HB 0.01 0.02 -0.07 -0.04 1.89 1.81 2gx9B1 ILE 128 HG12 0.00 -0.03 -0.35 -0.04 1.49 1.07 2gx9B1 ILE 128 HG13 0.01 -0.06 -0.62 -0.04 1.21 0.50 2gx9B1 ILE 128 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.54 2gx9B1 ILE 128 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 2gx9B1 ILE 129 H 0.07 0.70 0.31 -0.55 8.25 8.78 2gx9B1 ILE 129 HA 0.04 0.20 0.96 -0.75 4.18 4.63 2gx9B1 ILE 129 HB 0.03 -0.02 -0.07 -0.04 1.89 1.79 2gx9B1 ILE 129 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.29 2gx9B1 ILE 129 HG13 0.05 0.07 -0.35 -0.04 1.21 0.94 2gx9B1 ILE 129 HG23 0.07 0.03 -0.02 -0.04 0.93 0.96 2gx9B1 ILE 129 HD13 0.02 -0.02 -0.35 -0.04 0.88 0.49 2gx9B1 LEU 130 H 0.04 0.66 0.36 -0.55 8.37 8.89 2gx9B1 LEU 130 HA 0.04 0.28 1.00 -0.75 4.35 4.91 2gx9B1 LEU 130 HB2 0.04 -0.17 0.16 -0.04 1.64 1.62 2gx9B1 LEU 130 HB3 0.01 0.00 -0.05 -0.04 1.64 1.57 2gx9B1 LEU 130 HG 0.02 0.13 -0.06 -0.04 1.64 1.70 2gx9B1 LEU 130 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2gx9B1 LEU 130 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.56 2gx9B1 LYS 131 H 0.11 0.81 0.40 -0.55 8.42 9.18 2gx9B1 LYS 131 HA 0.06 -0.05 0.94 -0.75 4.32 4.52 2gx9B1 LYS 131 HB2 0.26 0.14 0.13 -0.04 1.87 2.36 2gx9B1 LYS 131 HB3 0.03 -0.08 0.08 -0.04 1.79 1.79 2gx9B1 LYS 131 HG2 0.00 -0.09 -0.07 -0.04 1.46 1.26 2gx9B1 LYS 131 HG3 0.10 0.03 -0.34 -0.04 1.46 1.20 2gx9B1 LYS 131 HD2 -0.59 0.07 -0.07 -0.04 1.69 1.05 2gx9B1 LYS 131 HD3 -0.19 0.08 -0.03 -0.04 1.68 1.50 2gx9B1 LYS 131 HE2 -0.11 -0.08 -0.04 -0.04 2.99 2.72 2gx9B1 LYS 131 HE3 -0.17 0.01 -0.08 -0.04 2.99 2.72 2gx9B1 ALA 132 H 0.05 0.04 0.27 -0.55 8.40 8.21 2gx9B1 ALA 132 HA -0.10 0.42 1.26 -0.75 4.34 5.16 2gx9B1 ALA 132 HB3 -0.18 -0.02 -0.05 -0.04 1.41 1.12 2gx9B1 ASN 133 H -0.23 0.73 0.42 -0.55 8.53 8.91 2gx9B1 ASN 133 HA 0.04 0.21 0.89 -0.75 4.76 5.15 2gx9B1 ASN 133 HB2 -0.03 0.05 0.00 -0.04 2.88 2.86 2gx9B1 ASN 133 HB3 -0.08 -0.06 0.22 -0.04 2.79 2.82 2gx9B1 ASN 133 HD21 -0.17 0.00 -0.13 -0.04 7.03 6.68 2gx9B1 ASN 133 HD22 -0.10 0.05 -0.10 -0.04 7.74 7.55 2gx9B1 PHE 134 H 0.24 0.70 0.31 -0.55 8.34 9.03 2gx9B1 PHE 134 HA 0.05 0.19 1.11 -0.75 4.62 5.21 2gx9B1 PHE 134 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 2gx9B1 PHE 134 HB3 0.04 0.10 -0.07 -0.04 3.06 3.09 2gx9B1 PHE 134 HD2 -0.07 0.03 -0.40 -0.04 7.28 6.81 2gx9B1 PHE 134 HE2 -0.63 -0.05 -0.24 -0.04 7.38 6.42 2gx9B1 PHE 134 HZ -0.57 0.01 -0.14 -0.04 7.32 6.57 2gx9B1 SER 135 H 0.23 0.52 0.30 -0.55 8.46 8.96 2gx9B1 SER 135 HA -0.08 0.24 0.93 -0.75 4.49 4.83 2gx9B1 SER 135 HB2 -0.14 0.08 0.15 -0.04 3.95 4.00 2gx9B1 SER 135 HB3 0.13 0.04 0.14 -0.04 3.93 4.20 2gx9B1 VAL 136 H -0.17 0.79 0.39 -0.55 8.24 8.70 2gx9B1 VAL 136 HA 0.02 0.29 0.90 -0.75 4.13 4.58 2gx9B1 VAL 136 HB -0.06 -0.04 -0.08 -0.04 2.12 1.91 2gx9B1 VAL 136 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 2gx9B1 VAL 136 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 2gx9B1 ILE 137 H 0.03 0.69 0.15 -0.55 8.25 8.57 2gx9B1 ILE 137 HA -0.13 0.11 0.78 -0.75 4.18 4.19 2gx9B1 ILE 137 HB 0.04 -0.03 -0.07 -0.04 1.89 1.79 2gx9B1 ILE 137 HG12 -0.04 0.01 0.05 -0.04 1.49 1.47 2gx9B1 ILE 137 HG13 -0.08 0.13 0.09 -0.04 1.21 1.31 2gx9B1 ILE 137 HG23 0.27 0.01 -0.10 -0.04 0.93 1.07 2gx9B1 ILE 137 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2gx9B1 PHE 138 H -0.34 0.20 0.10 -0.55 8.34 7.74 2gx9B1 PHE 138 HA -0.01 0.04 0.34 -0.75 4.62 4.24 2gx9B1 PHE 138 HB2 -0.00 0.15 -0.13 -0.04 3.15 3.12 2gx9B1 PHE 138 HB3 -0.00 0.02 0.18 -0.04 3.06 3.22 2gx9B1 PHE 138 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.16 2gx9B1 PHE 138 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 2gx9B1 PHE 138 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 2gx9B1 ASP 139 H 0.01 0.05 -0.18 -0.55 8.40 7.73 2gx9B1 ASP 139 HA 0.02 -0.02 0.18 -0.75 4.63 4.06 2gx9B1 ASP 139 HB2 0.06 0.19 -0.06 -0.04 2.71 2.86 2gx9B1 ASP 139 HB3 0.04 -0.02 0.13 -0.04 2.70 2.80 2gx9B1 ARG 140 H 0.07 0.25 -0.66 -0.55 8.46 7.57 2gx9B1 ARG 140 HA 0.03 0.12 0.88 -0.75 4.34 4.62 2gx9B1 ARG 140 HB2 0.04 0.04 -0.05 -0.04 1.90 1.89 2gx9B1 ARG 140 HB3 0.07 0.15 0.03 -0.04 1.80 2.02 2gx9B1 ARG 140 HG2 0.05 0.03 -0.29 -0.04 1.67 1.41 2gx9B1 ARG 140 HG3 0.02 -0.06 0.02 -0.04 1.67 1.60 2gx9B1 ARG 140 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2gx9B1 ARG 140 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 2gx9B1 LEU 141 H 0.02 0.14 0.07 -0.55 8.37 8.05 2gx9B1 LEU 141 HA 0.05 0.12 0.60 -0.75 4.35 4.37 2gx9B1 LEU 141 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2gx9B1 LEU 141 HB3 -0.39 -0.00 -0.07 -0.04 1.64 1.13 2gx9B1 LEU 141 HG -0.02 -0.00 -0.02 -0.04 1.64 1.55 2gx9B1 LEU 141 HD13 -0.23 -0.02 -0.04 -0.04 0.93 0.60 2gx9B1 LEU 141 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2gx9B1 GLU 142 H 0.15 0.65 0.26 -0.55 8.60 9.11 2gx9B1 GLU 142 HA 0.16 0.17 0.66 -0.75 4.29 4.53 2gx9B1 GLU 142 HB2 0.08 0.04 -0.07 -0.04 2.09 2.09 2gx9B1 GLU 142 HB3 0.09 -0.12 0.06 -0.04 1.99 1.98 2gx9B1 GLU 142 HG2 0.06 -0.02 -0.07 -0.04 2.34 2.27 2gx9B1 GLU 142 HG3 0.07 -0.01 -0.14 -0.04 2.34 2.22 2gx9B1 THR 143 H 0.18 0.15 0.21 -0.55 8.28 8.28 2gx9B1 THR 143 HA 0.18 0.18 0.78 -0.75 4.39 4.77 2gx9B1 THR 143 HB 0.10 -0.09 0.09 -0.04 4.32 4.38 2gx9B1 THR 143 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.13 2gx9B1 LEU 144 H 0.63 0.15 0.11 -0.55 8.37 8.71 2gx9B1 LEU 144 HA -0.46 0.08 0.77 -0.75 4.35 3.98 2gx9B1 LEU 144 HB2 -0.32 -0.02 0.01 -0.04 1.64 1.26 2gx9B1 LEU 144 HB3 -0.25 -0.01 0.04 -0.04 1.64 1.39 2gx9B1 LEU 144 HG -0.27 0.07 -0.46 -0.04 1.64 0.94 2gx9B1 LEU 144 HD13 -0.79 0.02 -0.14 -0.04 0.93 -0.01 2gx9B1 LEU 144 HD23 -0.25 0.00 -0.20 -0.04 0.89 0.40 2gx9B1 ILE 145 H -0.22 0.66 0.46 -0.55 8.25 8.60 2gx9B1 ILE 145 HA 0.01 0.16 0.89 -0.75 4.18 4.50 2gx9B1 ILE 145 HB -0.05 0.00 0.04 -0.04 1.89 1.84 2gx9B1 ILE 145 HG12 0.14 -0.08 -0.13 -0.04 1.49 1.38 2gx9B1 ILE 145 HG13 0.22 -0.01 -0.18 -0.04 1.21 1.20 2gx9B1 ILE 145 HG23 -0.07 0.01 -0.08 -0.04 0.93 0.74 2gx9B1 ILE 145 HD13 0.18 0.01 -0.16 -0.04 0.88 0.87 2gx9B1 LEU 146 H -0.20 0.26 0.32 -0.55 8.37 8.20 2gx9B1 LEU 146 HA -0.10 0.25 0.81 -0.75 4.35 4.56 2gx9B1 LEU 146 HB2 -0.06 0.14 -0.16 -0.04 1.64 1.51 2gx9B1 LEU 146 HB3 -0.07 -0.12 -0.02 -0.04 1.64 1.38 2gx9B1 LEU 146 HG -0.07 -0.04 -0.33 -0.04 1.64 1.16 2gx9B1 LEU 146 HD13 -0.03 0.03 0.03 -0.04 0.93 0.92 2gx9B1 LEU 146 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.69 2gx9B1 LEU 147 H -0.12 0.73 0.39 -0.55 8.37 8.83 2gx9B1 LEU 147 HA -0.11 0.24 1.03 -0.75 4.35 4.75 2gx9B1 LEU 147 HB2 -0.18 -0.09 0.03 -0.04 1.64 1.36 2gx9B1 LEU 147 HB3 -0.12 -0.02 0.17 -0.04 1.64 1.63 2gx9B1 LEU 147 HG -0.06 0.11 -0.07 -0.04 1.64 1.59 2gx9B1 LEU 147 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2gx9B1 LEU 147 HD23 -0.08 0.00 -0.38 -0.04 0.89 0.39 2gx9B1 ARG 148 H -0.04 0.61 0.36 -0.55 8.46 8.84 2gx9B1 ARG 148 HA -0.33 0.26 0.98 -0.75 4.34 4.50 2gx9B1 ARG 148 HB2 -0.12 -0.06 0.05 -0.04 1.90 1.73 2gx9B1 ARG 148 HB3 -0.94 0.06 0.01 -0.04 1.80 0.89 2gx9B1 ARG 148 HG2 -0.49 0.08 0.15 -0.04 1.67 1.37 2gx9B1 ARG 148 HG3 -0.18 -0.09 -0.31 -0.04 1.67 1.04 2gx9B1 ARG 148 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 2gx9B1 ARG 148 HD3 -0.34 0.05 -0.00 -0.04 3.22 2.89 2gx9B1 ALA 149 H -0.48 0.61 0.25 -0.55 8.40 8.24 2gx9B1 ALA 149 HA -0.10 0.22 0.89 -0.75 4.34 4.60 2gx9B1 ALA 149 HB3 -0.17 -0.02 -0.06 -0.04 1.41 1.12 2gx9B1 PHE 150 H 0.12 0.63 0.35 -0.55 8.34 8.89 2gx9B1 PHE 150 HA -0.11 0.43 1.00 -0.75 4.62 5.19 2gx9B1 PHE 150 HB2 -0.06 -0.09 0.07 -0.04 3.15 3.04 2gx9B1 PHE 150 HB3 -0.06 0.07 -0.08 -0.04 3.06 2.95 2gx9B1 PHE 150 HD2 -0.08 0.10 -0.17 -0.04 7.28 7.10 2gx9B1 PHE 150 HE2 -0.09 -0.00 -0.05 -0.04 7.38 7.19 2gx9B1 PHE 150 HZ -0.10 0.10 -0.05 -0.04 7.32 7.23 2gx9B1 THR 151 H 0.03 0.52 0.24 -0.55 8.28 8.52 2gx9B1 THR 151 HA 0.03 0.27 0.80 -0.75 4.39 4.75 2gx9B1 THR 151 HB 0.03 -0.04 0.20 -0.04 4.32 4.46 2gx9B1 THR 151 HG23 0.01 0.06 -0.01 -0.04 1.22 1.24 2gx9B1 GLU 152 H 0.03 0.49 0.33 -0.55 8.60 8.90 2gx9B1 GLU 152 HA 0.02 0.08 0.47 -0.75 4.29 4.10 2gx9B1 GLU 152 HB2 0.02 0.08 0.21 -0.04 2.09 2.35 2gx9B1 GLU 152 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 2gx9B1 GLU 152 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2gx9B1 GLU 152 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 2gx9B1 GLU 153 H 0.03 0.04 -0.14 -0.55 8.60 7.98 2gx9B1 GLU 153 HA 0.01 0.15 0.61 -0.75 4.29 4.31 2gx9B1 GLU 153 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 2gx9B1 GLU 153 HB3 0.02 0.03 0.11 -0.04 1.99 2.12 2gx9B1 GLU 153 HG2 0.02 -0.09 0.04 -0.04 2.34 2.26 2gx9B1 GLU 153 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2gx9B1 GLY 154 H 0.06 0.32 -0.49 -0.55 8.43 7.77 2gx9B1 GLY 154 HA2 0.10 0.08 0.19 -0.51 4.01 3.87 2gx9B1 GLY 154 HA3 0.05 0.14 0.58 -0.51 4.01 4.27 2gx9B1 ALA 155 H 0.06 -0.08 -0.04 -0.55 8.40 7.80 2gx9B1 ALA 155 HA 0.06 0.16 0.66 -0.75 4.34 4.46 2gx9B1 ALA 155 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2gx9B1 ILE 156 H -0.07 0.15 0.20 -0.55 8.25 7.98 2gx9B1 ILE 156 HA -0.70 0.27 0.89 -0.75 4.18 3.88 2gx9B1 ILE 156 HB -0.38 -0.04 0.15 -0.04 1.89 1.57 2gx9B1 ILE 156 HG12 -0.93 0.01 -0.01 -0.04 1.49 0.52 2gx9B1 ILE 156 HG13 -0.21 -0.05 0.01 -0.04 1.21 0.92 2gx9B1 ILE 156 HG23 -1.65 -0.01 -0.03 -0.04 0.93 -0.81 2gx9B1 ILE 156 HD13 -0.11 0.03 -0.04 -0.04 0.88 0.72 2gx9B1 VAL 157 H -0.52 0.56 0.38 -0.55 8.24 8.11 2gx9B1 VAL 157 HA -0.02 0.20 0.89 -0.75 4.13 4.45 2gx9B1 VAL 157 HB -0.01 0.09 0.13 -0.04 2.12 2.29 2gx9B1 VAL 157 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.58 2gx9B1 VAL 157 HG23 -0.11 0.00 -0.21 -0.04 0.95 0.59 2gx9B1 GLY 158 H -0.77 0.17 0.30 -0.55 8.43 7.58 2gx9B1 GLY 158 HA2 -0.06 0.30 0.77 -0.51 4.01 4.50 2gx9B1 GLY 158 HA3 -0.17 -0.01 0.39 -0.51 4.01 3.70 2gx9B1 GLU 159 H -0.00 0.69 0.29 -0.55 8.60 9.04 2gx9B1 GLU 159 HA -0.18 0.23 0.87 -0.75 4.29 4.46 2gx9B1 GLU 159 HB2 -0.16 0.03 -0.29 -0.04 2.09 1.62 2gx9B1 GLU 159 HB3 0.27 -0.09 -0.01 -0.04 1.99 2.13 2gx9B1 GLU 159 HG2 0.04 -0.06 -0.16 -0.04 2.34 2.13 2gx9B1 GLU 159 HG3 -0.08 0.16 0.16 -0.04 2.34 2.53 2gx9B1 ILE 160 H -0.08 0.55 0.32 -0.55 8.25 8.49 2gx9B1 ILE 160 HA -0.02 0.42 0.98 -0.75 4.18 4.80 2gx9B1 ILE 160 HB -0.09 -0.11 0.09 -0.04 1.89 1.74 2gx9B1 ILE 160 HG12 -0.02 0.04 0.00 -0.04 1.49 1.47 2gx9B1 ILE 160 HG13 -0.04 -0.04 -0.34 -0.04 1.21 0.75 2gx9B1 ILE 160 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 2gx9B1 ILE 160 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.56 2gx9B1 SER 161 H -0.02 0.55 0.29 -0.55 8.46 8.74 2gx9B1 SER 161 HA -0.06 0.15 0.63 -0.75 4.49 4.46 2gx9B1 SER 161 HB2 -0.00 0.14 0.14 -0.04 3.95 4.19 2gx9B1 SER 161 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 2gx9B1 PRO 162 HA 0.03 0.14 0.69 -0.51 4.44 4.79 2gx9B1 PRO 162 HB2 0.08 0.07 0.03 -0.04 2.28 2.41 2gx9B1 PRO 162 HB3 0.16 -0.04 0.13 -0.04 2.02 2.23 2gx9B1 PRO 162 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 2gx9B1 PRO 162 HG3 0.07 0.12 0.16 -0.04 2.03 2.34 2gx9B1 PRO 162 HD2 -0.01 0.22 0.28 -0.04 3.68 4.13 2gx9B1 PRO 162 HD3 -0.03 0.07 -0.03 -0.04 3.65 3.62 2gx9B1 LEU 163 H 0.04 0.58 0.30 -0.55 8.37 8.74 2gx9B1 LEU 163 HA 0.01 0.11 0.54 -0.75 4.35 4.25 2gx9B1 LEU 163 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 2gx9B1 LEU 163 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2gx9B1 LEU 163 HG 0.02 0.06 -0.30 -0.04 1.64 1.38 2gx9B1 LEU 163 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2gx9B1 LEU 163 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2gx9B1 PRO 164 HA 0.02 0.15 0.24 -0.51 4.44 4.34 2gx9B1 PRO 164 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2gx9B1 PRO 164 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 2gx9B1 PRO 164 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 2gx9B1 PRO 164 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2gx9B1 PRO 164 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2gx9B1 PRO 164 HD3 0.01 0.21 0.22 -0.04 3.65 4.04 2gx9B1 SER 165 H 0.02 0.05 -0.40 -0.55 8.46 7.58 2gx9B1 SER 165 HA 0.01 0.10 0.54 -0.75 4.49 4.39 2gx9B1 SER 165 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2gx9B1 SER 165 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2gx9B1 LEU 166 H 0.03 0.58 -0.35 -0.55 8.37 8.08 2gx9B1 LEU 166 HA 0.05 0.05 0.31 -0.75 4.35 3.99 2gx9B1 LEU 166 HB2 0.02 0.10 0.02 -0.04 1.64 1.75 2gx9B1 LEU 166 HB3 0.03 -0.10 0.13 -0.04 1.64 1.65 2gx9B1 LEU 166 HG 0.02 0.21 -0.22 -0.04 1.64 1.61 2gx9B1 LEU 166 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2gx9B1 LEU 166 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2gx9B1 PRO 167 HA 0.02 0.11 0.27 -0.51 4.44 4.33 2gx9B1 PRO 167 HB2 0.04 0.10 0.02 -0.04 2.28 2.40 2gx9B1 PRO 167 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 2gx9B1 PRO 167 HG2 0.04 0.01 0.06 -0.04 2.03 2.09 2gx9B1 PRO 167 HG3 0.03 -0.01 -0.05 -0.04 2.03 1.96 2gx9B1 PRO 167 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 2gx9B1 PRO 167 HD3 0.04 0.05 0.06 -0.04 3.65 3.76 2gx9B1 GLY 168 H 0.04 -0.02 -0.56 -0.55 8.43 7.34 2gx9B1 GLY 168 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.74 2gx9B1 GLY 168 HA3 -0.01 0.16 0.71 -0.51 4.01 4.36 2gx9B1 HIS 169 H -0.32 0.23 0.18 -0.55 8.41 7.95 2gx9B1 HIS 169 HA 0.04 0.16 0.77 -0.75 4.63 4.85 2gx9B1 HIS 169 HB2 0.06 -0.07 0.10 -0.04 3.26 3.31 2gx9B1 HIS 169 HB3 0.04 0.08 -0.14 -0.04 3.20 3.13 2gx9B1 HIS 169 HD2 0.13 0.10 -0.36 -0.04 6.97 6.79 2gx9B1 HIS 169 HE1 0.01 0.36 0.09 -0.04 7.75 8.17 2gx9B1 THR 170 H 0.19 0.07 0.19 -0.55 8.28 8.18 2gx9B1 THR 170 HA 0.13 0.31 0.87 -0.75 4.39 4.94 2gx9B1 THR 170 HB 0.08 0.01 0.20 -0.04 4.32 4.56 2gx9B1 THR 170 HG23 0.06 0.05 -0.02 -0.04 1.22 1.27 2gx9B1 ALA 171 H 0.13 0.26 0.19 -0.55 8.40 8.44 2gx9B1 ALA 171 HA 0.54 0.11 0.51 -0.75 4.34 4.75 2gx9B1 ALA 171 HB3 -0.10 0.06 0.12 -0.04 1.41 1.45 2gx9B1 GLU 172 H 0.08 0.10 -0.11 -0.55 8.60 8.13 2gx9B1 GLU 172 HA 0.07 0.13 0.47 -0.75 4.29 4.20 2gx9B1 GLU 172 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2gx9B1 GLU 172 HB3 0.04 0.05 -0.05 -0.04 1.99 2.00 2gx9B1 GLU 172 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2gx9B1 GLU 172 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2gx9B1 ASP 173 H 0.11 0.05 -0.23 -0.55 8.40 7.78 2gx9B1 ASP 173 HA 0.05 0.08 0.40 -0.75 4.63 4.41 2gx9B1 ASP 173 HB2 0.12 0.14 0.14 -0.04 2.71 3.06 2gx9B1 ASP 173 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 2gx9B1 VAL 174 H 0.15 0.34 -0.29 -0.55 8.24 7.89 2gx9B1 VAL 174 HA -0.03 0.05 0.34 -0.75 4.13 3.74 2gx9B1 VAL 174 HB 0.37 0.14 0.10 -0.04 2.12 2.69 2gx9B1 VAL 174 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.69 2gx9B1 VAL 174 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 2gx9B1 LYS 175 H 0.19 0.54 -0.06 -0.55 8.42 8.53 2gx9B1 LYS 175 HA 0.14 0.01 0.43 -0.75 4.32 4.14 2gx9B1 LYS 175 HB2 0.09 0.03 0.13 -0.04 1.87 2.08 2gx9B1 LYS 175 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.80 2gx9B1 LYS 175 HG2 0.19 -0.06 -0.01 -0.04 1.46 1.55 2gx9B1 LYS 175 HG3 0.22 0.15 0.03 -0.04 1.46 1.82 2gx9B1 LYS 175 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 2gx9B1 LYS 175 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2gx9B1 LYS 175 HE2 -0.01 -0.03 -0.26 -0.04 2.99 2.64 2gx9B1 LYS 175 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 2gx9B1 ASN 176 H 0.07 0.67 -0.14 -0.55 8.53 8.58 2gx9B1 ASN 176 HA 0.04 0.01 0.46 -0.75 4.76 4.53 2gx9B1 ASN 176 HB2 0.04 0.09 0.15 -0.04 2.88 3.11 2gx9B1 ASN 176 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 2gx9B1 ASN 176 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 2gx9B1 ASN 176 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 2gx9B1 ALA 177 H 0.03 0.57 -0.17 -0.55 8.40 8.28 2gx9B1 ALA 177 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2gx9B1 ALA 177 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 2gx9B1 VAL 178 H 0.04 0.57 -0.19 -0.55 8.24 8.11 2gx9B1 VAL 178 HA 0.01 0.01 0.43 -0.75 4.13 3.83 2gx9B1 VAL 178 HB 0.07 0.11 0.14 -0.04 2.12 2.40 2gx9B1 VAL 178 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 2gx9B1 VAL 178 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2gx9B1 GLY 179 H 0.04 0.58 -0.14 -0.55 8.43 8.37 2gx9B1 GLY 179 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 2gx9B1 GLY 179 HA3 0.04 0.08 0.29 -0.51 4.01 3.90 2gx9B1 VAL 180 H 0.03 0.45 -0.27 -0.55 8.24 7.90 2gx9B1 VAL 180 HA 0.03 0.02 0.39 -0.75 4.13 3.81 2gx9B1 VAL 180 HB 0.02 0.08 0.12 -0.04 2.12 2.29 2gx9B1 VAL 180 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2gx9B1 VAL 180 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2gx9B1 LEU 181 H 0.02 0.55 -0.15 -0.55 8.37 8.25 2gx9B1 LEU 181 HA 0.02 0.04 0.40 -0.75 4.35 4.05 2gx9B1 LEU 181 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 2gx9B1 LEU 181 HB3 0.00 0.08 0.10 -0.04 1.64 1.78 2gx9B1 LEU 181 HG -0.00 -0.01 -0.36 -0.04 1.64 1.22 2gx9B1 LEU 181 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2gx9B1 LEU 181 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.57 2gx9B1 ILE 182 H 0.03 0.60 -0.15 -0.55 8.25 8.18 2gx9B1 ILE 182 HA 0.03 0.01 0.38 -0.75 4.18 3.85 2gx9B1 ILE 182 HB 0.04 0.07 0.10 -0.04 1.89 2.06 2gx9B1 ILE 182 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 2gx9B1 ILE 182 HG13 0.03 0.10 -0.03 -0.04 1.21 1.27 2gx9B1 ILE 182 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 2gx9B1 ILE 182 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 2gx9B1 GLY 183 H 0.05 0.61 -0.15 -0.55 8.43 8.39 2gx9B1 GLY 183 HA2 0.08 -0.02 0.37 -0.51 4.01 3.93 2gx9B1 GLY 183 HA3 0.07 0.05 0.28 -0.51 4.01 3.91 2gx9B1 GLY 184 H 0.06 0.43 -0.29 -0.55 8.43 8.07 2gx9B1 GLY 184 HA2 0.09 -0.02 0.32 -0.51 4.01 3.90 2gx9B1 GLY 184 HA3 0.04 0.04 0.26 -0.51 4.01 3.84 2gx9B1 LEU 185 H 0.06 0.50 -0.17 -0.55 8.37 8.22 2gx9B1 LEU 185 HA 0.07 0.13 0.47 -0.75 4.35 4.26 2gx9B1 LEU 185 HB2 0.04 0.02 0.03 -0.04 1.64 1.68 2gx9B1 LEU 185 HB3 0.03 -0.07 -0.10 -0.04 1.64 1.47 2gx9B1 LEU 185 HG 0.02 0.08 -0.05 -0.04 1.64 1.65 2gx9B1 LEU 185 HD13 -0.01 -0.05 -0.20 -0.04 0.93 0.62 2gx9B1 LEU 185 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2gx9B1 GLU 186 H 0.08 0.61 -0.15 -0.55 8.60 8.59 2gx9B1 GLU 186 HA 0.05 0.18 0.57 -0.75 4.29 4.34 2gx9B1 GLU 186 HB2 0.07 0.08 0.10 -0.04 2.09 2.30 2gx9B1 GLU 186 HB3 0.03 -0.09 0.07 -0.04 1.99 1.95 2gx9B1 GLU 186 HG2 0.03 0.08 0.08 -0.04 2.34 2.49 2gx9B1 GLU 186 HG3 0.04 0.11 0.02 -0.04 2.34 2.47 2gx9B1 TRP 187 H 0.26 0.35 -0.46 -0.55 7.97 7.57 2gx9B1 TRP 187 HA 0.01 -0.04 0.35 -0.75 4.62 4.18 2gx9B1 TRP 187 HB2 0.01 0.00 0.14 -0.04 3.23 3.34 2gx9B1 TRP 187 HB3 0.01 0.16 0.14 -0.04 3.23 3.50 2gx9B1 TRP 187 HD1 0.01 0.08 -0.25 -0.04 7.22 7.01 2gx9B1 TRP 187 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.10 2gx9B1 TRP 187 HE3 0.01 0.04 0.01 -0.04 7.59 7.61 2gx9B1 TRP 187 HZ2 0.00 -0.03 0.00 -0.04 7.44 7.37 2gx9B1 TRP 187 HZ3 0.01 -0.04 -0.00 -0.04 7.13 7.05 2gx9B1 TRP 187 HH2 0.01 -0.05 0.00 -0.04 7.19 7.11 2gx9B1 ASN 188 H 0.22 0.29 -0.23 -0.55 8.53 8.27 2gx9B1 ASN 188 HA 0.10 0.07 0.64 -0.75 4.76 4.83 2gx9B1 ASN 188 HB2 0.12 0.15 0.19 -0.04 2.88 3.30 2gx9B1 ASN 188 HB3 0.09 -0.01 0.11 -0.04 2.79 2.93 2gx9B1 ASN 188 HD21 0.11 -0.00 0.10 -0.04 7.03 7.20 2gx9B1 ASN 188 HD22 0.09 0.19 -0.04 -0.04 7.74 7.95 2gx9B1 ASP 189 H -0.00 0.57 -0.61 -0.55 8.40 7.81 2gx9B1 ASP 189 HA -0.02 0.05 0.31 -0.75 4.63 4.21 2gx9B1 ASP 189 HB2 -0.01 0.18 -0.06 -0.04 2.71 2.79 2gx9B1 ASP 189 HB3 -0.02 -0.12 0.20 -0.04 2.70 2.72 2gx9B1 ASN 190 H 0.04 0.20 -0.28 -0.55 8.53 7.95 2gx9B1 ASN 190 HA 0.02 0.09 0.81 -0.75 4.76 4.92 2gx9B1 ASN 190 HB2 0.04 0.02 -0.20 -0.04 2.88 2.70 2gx9B1 ASN 190 HB3 0.02 -0.03 -0.08 -0.04 2.79 2.67 2gx9B1 ASN 190 HD21 0.05 0.38 0.01 -0.04 7.03 7.43 2gx9B1 ASN 190 HD22 0.06 0.27 0.11 -0.04 7.74 8.14 2gx9B1 THR 191 H 0.02 0.53 0.25 -0.55 8.28 8.53 2gx9B1 THR 191 HA 0.01 0.13 0.81 -0.75 4.39 4.59 2gx9B1 THR 191 HB 0.01 -0.09 0.15 -0.04 4.32 4.34 2gx9B1 THR 191 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2gx9B1 VAL 192 H 0.02 0.21 0.10 -0.55 8.24 8.02 2gx9B1 VAL 192 HA 0.02 0.31 1.05 -0.75 4.13 4.76 2gx9B1 VAL 192 HB 0.03 -0.05 0.00 -0.04 2.12 2.06 2gx9B1 VAL 192 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2gx9B1 VAL 192 HG23 0.02 0.04 -0.30 -0.04 0.95 0.67 2gx9B1 ARG 193 H 0.02 0.66 0.39 -0.55 8.46 8.99 2gx9B1 ARG 193 HA 0.03 0.15 0.78 -0.75 4.34 4.55 2gx9B1 ARG 193 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2gx9B1 ARG 193 HB3 0.02 0.03 -0.03 -0.04 1.80 1.78 2gx9B1 ARG 193 HG2 0.02 0.24 0.10 -0.04 1.67 1.99 2gx9B1 ARG 193 HG3 0.02 -0.08 -0.11 -0.04 1.67 1.46 2gx9B1 ARG 193 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 2gx9B1 ARG 193 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2gx9B1 VAL 194 H 0.04 0.23 0.20 -0.55 8.24 8.15 2gx9B1 VAL 194 HA 0.05 0.14 1.08 -0.75 4.13 4.65 2gx9B1 VAL 194 HB 0.07 -0.05 0.05 -0.04 2.12 2.15 2gx9B1 VAL 194 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 2gx9B1 VAL 194 HG23 0.06 0.02 -0.09 -0.04 0.95 0.90 2gx9B1 SER 195 H 0.06 0.43 0.30 -0.55 8.46 8.70 2gx9B1 SER 195 HA 0.03 0.17 0.54 -0.75 4.49 4.47 2gx9B1 SER 195 HB2 0.04 -0.04 0.23 -0.04 3.95 4.14 2gx9B1 SER 195 HB3 0.04 0.29 0.29 -0.04 3.93 4.52 2gx9B1 GLU 196 H 0.03 0.22 0.21 -0.55 8.60 8.51 2gx9B1 GLU 196 HA 0.03 0.13 0.36 -0.75 4.29 4.05 2gx9B1 GLU 196 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2gx9B1 GLU 196 HB3 0.02 0.01 0.07 -0.04 1.99 2.06 2gx9B1 GLU 196 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2gx9B1 GLU 196 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 2gx9B1 THR 197 H 0.07 0.09 -0.16 -0.55 8.28 7.73 2gx9B1 THR 197 HA 0.07 0.12 0.44 -0.75 4.39 4.26 2gx9B1 THR 197 HB 0.18 -0.06 0.02 -0.04 4.32 4.42 2gx9B1 THR 197 HG23 0.20 0.04 -0.14 -0.04 1.22 1.27 2gx9B1 LEU 198 H 0.15 0.09 -0.22 -0.55 8.37 7.84 2gx9B1 LEU 198 HA 0.27 0.06 0.45 -0.75 4.35 4.38 2gx9B1 LEU 198 HB2 0.12 0.09 0.05 -0.04 1.64 1.86 2gx9B1 LEU 198 HB3 0.16 0.05 -0.08 -0.04 1.64 1.73 2gx9B1 LEU 198 HG 0.21 -0.12 -0.07 -0.04 1.64 1.62 2gx9B1 LEU 198 HD13 0.07 0.03 -0.15 -0.04 0.93 0.83 2gx9B1 LEU 198 HD23 0.20 0.02 -0.09 -0.04 0.89 0.97 2gx9B1 GLN 199 H 0.10 0.41 -0.27 -0.55 8.47 8.16 2gx9B1 GLN 199 HA 0.12 0.05 0.44 -0.75 4.36 4.21 2gx9B1 GLN 199 HB2 0.04 0.07 0.13 -0.04 2.15 2.35 2gx9B1 GLN 199 HB3 0.04 -0.01 0.01 -0.04 2.02 2.01 2gx9B1 GLN 199 HG2 0.06 -0.03 -0.04 -0.04 2.40 2.35 2gx9B1 GLN 199 HG3 0.06 0.23 -0.15 -0.04 2.39 2.49 2gx9B1 GLN 199 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2gx9B1 GLN 199 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2gx9B1 ARG 200 H 0.08 0.54 -0.14 -0.55 8.46 8.39 2gx9B1 ARG 200 HA 0.12 0.03 0.43 -0.75 4.34 4.16 2gx9B1 ARG 200 HB2 0.04 0.07 0.14 -0.04 1.90 2.12 2gx9B1 ARG 200 HB3 0.04 0.05 0.11 -0.04 1.80 1.96 2gx9B1 ARG 200 HG2 0.09 -0.05 0.04 -0.04 1.67 1.71 2gx9B1 ARG 200 HG3 0.04 0.00 0.02 -0.04 1.67 1.69 2gx9B1 ARG 200 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 2gx9B1 ARG 200 HD3 0.04 0.03 -0.02 -0.04 3.22 3.24 2gx9B1 PHE 201 H 0.13 0.58 -0.07 -0.55 8.34 8.42 2gx9B1 PHE 201 HA -0.13 0.02 0.41 -0.75 4.62 4.17 2gx9B1 PHE 201 HB2 -0.60 0.00 0.06 -0.04 3.15 2.57 2gx9B1 PHE 201 HB3 -0.06 0.06 0.09 -0.04 3.06 3.10 2gx9B1 PHE 201 HD2 -0.20 0.01 -0.16 -0.04 7.28 6.88 2gx9B1 PHE 201 HE2 0.08 0.12 -0.10 -0.04 7.38 7.44 2gx9B1 PHE 201 HZ 0.17 -0.06 -0.03 -0.04 7.32 7.36 2gx9B1 ALA 202 H 0.21 0.59 -0.24 -0.55 8.40 8.41 2gx9B1 ALA 202 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2gx9B1 ALA 202 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 2gx9B1 TRP 203 H 0.25 0.55 -0.16 -0.55 7.97 8.06 2gx9B1 TRP 203 HA -0.04 0.02 0.33 -0.75 4.62 4.18 2gx9B1 TRP 203 HB2 -0.01 0.01 0.10 -0.04 3.23 3.29 2gx9B1 TRP 203 HB3 -0.03 0.04 0.20 -0.04 3.23 3.40 2gx9B1 TRP 203 HD1 -0.03 0.00 -0.13 -0.04 7.22 7.02 2gx9B1 TRP 203 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 2gx9B1 TRP 203 HE3 -0.01 0.01 -0.02 -0.04 7.59 7.53 2gx9B1 TRP 203 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 2gx9B1 TRP 203 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.06 2gx9B1 TRP 203 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 2gx9B1 ARG 204 H 0.10 0.71 0.05 -0.55 8.46 8.77 2gx9B1 ARG 204 HA -0.16 0.01 0.41 -0.75 4.34 3.85 2gx9B1 ARG 204 HB2 -0.08 0.06 0.07 -0.04 1.90 1.90 2gx9B1 ARG 204 HB3 -0.05 -0.03 0.10 -0.04 1.80 1.78 2gx9B1 ARG 204 HG2 0.25 -0.02 0.10 -0.04 1.67 1.95 2gx9B1 ARG 204 HG3 0.07 -0.06 0.01 -0.04 1.67 1.65 2gx9B1 ARG 204 HD2 0.05 0.01 0.05 -0.04 3.22 3.29 2gx9B1 ARG 204 HD3 0.18 -0.02 0.01 -0.04 3.22 3.35 2gx9B1 SER 205 H -0.27 0.41 -0.39 -0.55 8.46 7.66 2gx9B1 SER 205 HA -0.24 0.05 0.64 -0.75 4.49 4.18 2gx9B1 SER 205 HB2 -0.32 0.13 0.08 -0.04 3.95 3.80 2gx9B1 SER 205 HB3 -0.27 -0.18 0.03 -0.04 3.93 3.46 2gx9B1 SER 206 H -0.25 0.40 -0.19 -0.55 8.46 7.87 2gx9B1 SER 206 HA -0.17 0.14 0.81 -0.75 4.49 4.51 2gx9B1 SER 206 HB2 -0.17 -0.07 0.19 -0.04 3.95 3.86 2gx9B1 SER 206 HB3 -0.12 -0.06 0.05 -0.04 3.93 3.76 2gx9B1 ASN 207 H -0.28 0.18 -0.61 -0.55 8.53 7.28 2gx9B1 ASN 207 HA -0.41 0.12 0.38 -0.75 4.76 4.10 2gx9B1 ASN 207 HB2 -0.22 0.19 0.06 -0.04 2.88 2.88 2gx9B1 ASN 207 HB3 -0.17 -0.06 0.06 -0.04 2.79 2.57 2gx9B1 ASN 207 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.84 2gx9B1 ASN 207 HD22 -0.10 0.02 0.04 -0.04 7.74 7.66