============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 6 1.000 3.549 -1.623 -1.045 -99.200 -91.000 PHE 20 1.000 7.460 10.370 6.040 -99.200 -91.000 PHE 35 1.000 13.955 -6.795 -0.924 -99.200 -91.000 PHE 36 1.000 14.878 -0.106 -7.274 -99.200 -91.000 HIS 46 0.900 -10.247 10.167 -8.072 -99.200 -91.000 HIS 52 0.900 -9.944 11.489 0.448 -99.200 -91.000 TYR 53 0.840 -12.829 14.368 6.920 -99.200 -91.000 HIS 66 0.900 2.676 18.170 1.757 -99.200 -91.000 PHE 69 1.000 -0.448 12.889 -1.062 -99.200 -91.000 PHE 84 1.000 5.557 -11.329 -3.465 -99.200 -91.000 PHE 93 1.000 -9.244 -10.818 -6.270 -99.200 -91.000 PHE 100 1.000 -2.695 -5.093 -13.174 -99.200 -91.000 PHE 113 1.000 -1.530 -11.413 4.301 -99.200 -91.000 TYR 119 0.840 -9.577 -2.231 4.673 -99.200 -91.000 TRP 126 1.040 -15.427 9.719 1.087 -99.200 -91.000 TRP6 126 1.020 -17.638 10.507 1.349 -99.200 -91.000 TYR 127 0.840 -12.494 5.729 1.260 -99.200 -91.000 PHE 131 1.000 -12.099 12.284 12.664 -99.200 -91.000 TYR 135 0.840 -1.194 5.874 14.484 -99.200 -91.000 PHE 148 1.000 2.885 -13.120 2.952 -99.200 -91.000 HIS 152 0.900 10.886 -12.572 9.986 -99.200 -91.000 HIS 153 0.900 11.653 -19.081 4.326 -99.200 -91.000 HIS 154 0.900 15.278 -15.628 11.547 -99.200 -91.000 HIS 155 0.900 14.487 -19.401 13.115 -99.200 -91.000 HIS 156 0.900 18.346 -21.831 6.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gi4A9 MET 1 HA -0.25 -0.00 0.23 -0.75 4.52 3.74 2gi4A9 MET 1 HB2 -0.14 -0.02 0.15 -0.04 2.15 2.10 2gi4A9 MET 1 HB3 -0.22 -0.03 -0.01 -0.04 2.03 1.73 2gi4A9 MET 1 HG2 -0.16 -0.02 0.02 -0.04 2.63 2.43 2gi4A9 MET 1 HG3 -0.13 0.02 0.06 -0.04 2.56 2.46 2gi4A9 MET 1 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.97 2gi4A9 LYS 2 H -0.34 0.23 0.17 -0.55 8.42 7.92 2gi4A9 LYS 2 HA -0.15 0.13 0.93 -0.75 4.32 4.49 2gi4A9 LYS 2 HB2 -0.96 0.03 0.20 -0.04 1.87 1.09 2gi4A9 LYS 2 HB3 -0.33 -0.00 0.00 -0.04 1.79 1.42 2gi4A9 LYS 2 HG2 -0.24 0.04 0.00 -0.04 1.46 1.22 2gi4A9 LYS 2 HG3 -0.15 0.00 0.00 -0.04 1.46 1.28 2gi4A9 LYS 2 HD2 -0.25 0.03 -0.24 -0.04 1.69 1.19 2gi4A9 LYS 2 HD3 -0.54 0.04 0.01 -0.04 1.68 1.15 2gi4A9 LYS 2 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.82 2gi4A9 LYS 2 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.81 2gi4A9 LYS 3 H -0.04 0.18 0.24 -0.55 8.42 8.25 2gi4A9 LYS 3 HA 0.05 0.36 1.01 -0.75 4.32 4.99 2gi4A9 LYS 3 HB2 -0.03 0.14 0.01 -0.04 1.87 1.95 2gi4A9 LYS 3 HB3 0.00 -0.10 -0.17 -0.04 1.79 1.48 2gi4A9 LYS 3 HG2 0.05 0.09 -0.16 -0.04 1.46 1.40 2gi4A9 LYS 3 HG3 -0.06 0.05 -0.23 -0.04 1.46 1.18 2gi4A9 LYS 3 HD2 0.04 -0.05 -0.23 -0.04 1.69 1.41 2gi4A9 LYS 3 HD3 0.18 -0.02 -0.20 -0.04 1.68 1.61 2gi4A9 LYS 3 HE2 0.04 0.02 -0.13 -0.04 2.99 2.88 2gi4A9 LYS 3 HE3 -0.00 0.02 -0.20 -0.04 2.99 2.76 2gi4A9 ILE 4 H 0.00 0.51 0.27 -0.55 8.25 8.48 2gi4A9 ILE 4 HA -0.04 0.23 1.05 -0.75 4.18 4.67 2gi4A9 ILE 4 HB -0.16 0.01 0.19 -0.04 1.89 1.88 2gi4A9 ILE 4 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.32 2gi4A9 ILE 4 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.16 2gi4A9 ILE 4 HG23 -0.90 -0.02 -0.19 -0.04 0.93 -0.22 2gi4A9 ILE 4 HD13 0.05 0.08 -0.22 -0.04 0.88 0.76 2gi4A9 LEU 5 H -0.11 0.75 0.27 -0.55 8.37 8.74 2gi4A9 LEU 5 HA -0.09 0.09 0.91 -0.75 4.35 4.50 2gi4A9 LEU 5 HB2 -0.04 0.13 0.03 -0.04 1.64 1.72 2gi4A9 LEU 5 HB3 0.01 -0.10 0.03 -0.04 1.64 1.53 2gi4A9 LEU 5 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 2gi4A9 LEU 5 HD13 -0.04 -0.00 -0.25 -0.04 0.93 0.59 2gi4A9 LEU 5 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.60 2gi4A9 PHE 6 H 0.00 0.57 0.08 -0.55 8.34 8.44 2gi4A9 PHE 6 HA 0.09 0.14 0.83 -0.75 4.62 4.92 2gi4A9 PHE 6 HB2 0.05 0.09 0.38 -0.04 3.15 3.62 2gi4A9 PHE 6 HB3 0.06 -0.12 0.01 -0.04 3.06 2.97 2gi4A9 PHE 6 HD2 0.06 0.05 -0.03 -0.04 7.28 7.32 2gi4A9 PHE 6 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 2gi4A9 PHE 6 HZ 0.03 0.05 -0.12 -0.04 7.32 7.24 2gi4A9 ILE 7 H 0.21 0.66 0.35 -0.55 8.25 8.92 2gi4A9 ILE 7 HA 0.14 0.24 0.89 -0.75 4.18 4.69 2gi4A9 ILE 7 HB 0.15 -0.02 0.18 -0.04 1.89 2.16 2gi4A9 ILE 7 HG12 0.21 0.02 -0.14 -0.04 1.49 1.53 2gi4A9 ILE 7 HG13 0.15 -0.07 -0.37 -0.04 1.21 0.88 2gi4A9 ILE 7 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.75 2gi4A9 ILE 7 HD13 0.20 0.01 -0.05 -0.04 0.88 0.99 2gi4A9 CYS 8 H 0.11 0.71 0.33 -0.55 8.50 9.10 2gi4A9 CYS 8 HA 0.09 0.07 0.96 -0.75 4.58 4.95 2gi4A9 CYS 8 HB2 0.09 0.16 -0.19 -0.04 2.97 3.00 2gi4A9 CYS 8 HB3 0.09 0.02 -0.08 -0.04 2.97 2.95 2gi4A9 LEU 9 H 0.06 0.18 0.15 -0.55 8.37 8.22 2gi4A9 LEU 9 HA 0.06 0.02 0.45 -0.75 4.35 4.13 2gi4A9 LEU 9 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 2gi4A9 LEU 9 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2gi4A9 LEU 9 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2gi4A9 LEU 9 HD13 0.08 0.02 -0.01 -0.04 0.93 0.97 2gi4A9 LEU 9 HD23 0.04 -0.00 0.11 -0.04 0.89 1.00 2gi4A9 GLY 10 H 0.09 -0.00 -0.59 -0.55 8.43 7.38 2gi4A9 GLY 10 HA2 0.14 0.18 0.83 -0.51 4.01 4.65 2gi4A9 GLY 10 HA3 0.12 0.09 0.30 -0.51 4.01 4.01 2gi4A9 ASN 11 H 0.12 0.21 0.05 -0.55 8.53 8.37 2gi4A9 ASN 11 HA 0.07 0.05 0.48 -0.75 4.76 4.60 2gi4A9 ASN 11 HB2 0.11 -0.22 -0.10 -0.04 2.88 2.63 2gi4A9 ASN 11 HB3 0.06 0.18 0.06 -0.04 2.79 3.05 2gi4A9 ASN 11 HD21 0.09 0.43 -0.47 -0.04 7.03 7.04 2gi4A9 ASN 11 HD22 0.09 -0.16 -0.12 -0.04 7.74 7.51 2gi4A9 ILE 12 H 0.14 0.19 -1.05 -0.55 8.25 6.98 2gi4A9 ILE 12 HA 0.60 0.29 0.73 -0.75 4.18 5.05 2gi4A9 ILE 12 HB 0.26 0.11 -0.19 -0.04 1.89 2.04 2gi4A9 ILE 12 HG12 0.10 -0.21 -0.23 -0.04 1.49 1.11 2gi4A9 ILE 12 HG13 -0.09 0.02 -0.20 -0.04 1.21 0.91 2gi4A9 ILE 12 HG23 0.31 0.08 -0.00 -0.04 0.93 1.27 2gi4A9 ILE 12 HD13 -0.16 0.04 -0.03 -0.04 0.88 0.70 2gi4A9 CYS 13 H 0.14 0.11 0.01 -0.55 8.50 8.22 2gi4A9 CYS 13 HA 0.21 0.22 0.91 -0.75 4.58 5.17 2gi4A9 CYS 13 HB2 0.28 0.07 -0.12 -0.04 2.97 3.16 2gi4A9 CYS 13 HB3 0.23 -0.14 0.19 -0.04 2.97 3.21 2gi4A9 ARG 14 H 0.13 0.15 0.20 -0.55 8.46 8.38 2gi4A9 ARG 14 HA 0.04 0.17 0.61 -0.75 4.34 4.41 2gi4A9 ARG 14 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2gi4A9 ARG 14 HB3 0.08 -0.07 0.19 -0.04 1.80 1.96 2gi4A9 ARG 14 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.60 2gi4A9 ARG 14 HG3 0.03 0.07 -0.39 -0.04 1.67 1.34 2gi4A9 ARG 14 HD2 -0.04 -0.02 -0.12 -0.04 3.22 3.01 2gi4A9 ARG 14 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 2gi4A9 SER 15 H 0.05 0.03 0.04 -0.55 8.46 8.04 2gi4A9 SER 15 HA -0.02 0.14 0.28 -0.75 4.49 4.14 2gi4A9 SER 15 HB2 0.05 0.06 -0.03 -0.04 3.95 3.99 2gi4A9 SER 15 HB3 0.05 -0.17 0.08 -0.04 3.93 3.84 2gi4A9 PRO 16 HA -0.28 0.23 0.31 -0.51 4.44 4.19 2gi4A9 PRO 16 HB2 -0.38 0.11 -0.23 -0.04 2.28 1.73 2gi4A9 PRO 16 HB3 -1.13 0.15 -0.11 -0.04 2.02 0.88 2gi4A9 PRO 16 HG2 0.05 0.19 -0.41 -0.04 2.03 1.82 2gi4A9 PRO 16 HG3 0.14 -0.11 -0.59 -0.04 2.03 1.42 2gi4A9 PRO 16 HD2 0.04 -0.21 -0.71 -0.04 3.68 2.75 2gi4A9 PRO 16 HD3 -0.02 -0.00 -0.55 -0.04 3.65 3.04 2gi4A9 MET 17 H 0.00 0.23 -0.36 -0.55 8.47 7.80 2gi4A9 MET 17 HA 0.07 0.08 0.34 -0.75 4.52 4.26 2gi4A9 MET 17 HB2 0.06 0.29 0.23 -0.04 2.15 2.69 2gi4A9 MET 17 HB3 0.04 0.02 0.04 -0.04 2.03 2.08 2gi4A9 MET 17 HG2 0.09 0.01 0.01 -0.04 2.63 2.71 2gi4A9 MET 17 HG3 0.09 -0.08 0.02 -0.04 2.56 2.55 2gi4A9 MET 17 HE3 0.18 -0.01 -0.08 -0.04 2.10 2.15 2gi4A9 ALA 18 H -0.03 0.50 -0.16 -0.55 8.40 8.16 2gi4A9 ALA 18 HA -0.05 0.03 0.45 -0.75 4.34 4.01 2gi4A9 ALA 18 HB3 -0.16 0.04 0.03 -0.04 1.41 1.29 2gi4A9 GLU 19 H -0.05 0.11 -0.71 -0.55 8.60 7.40 2gi4A9 GLU 19 HA -0.04 0.03 0.37 -0.75 4.29 3.90 2gi4A9 GLU 19 HB2 -0.07 0.16 0.14 -0.04 2.09 2.29 2gi4A9 GLU 19 HB3 -0.07 0.15 0.21 -0.04 1.99 2.24 2gi4A9 GLU 19 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.12 2gi4A9 GLU 19 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 2gi4A9 PHE 20 H 0.12 0.49 -0.11 -0.55 8.34 8.29 2gi4A9 PHE 20 HA -0.03 0.09 0.44 -0.75 4.62 4.36 2gi4A9 PHE 20 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 2gi4A9 PHE 20 HB3 -0.02 0.06 0.10 -0.04 3.06 3.16 2gi4A9 PHE 20 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.15 2gi4A9 PHE 20 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2gi4A9 PHE 20 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 2gi4A9 ILE 21 H 0.07 0.42 -0.11 -0.55 8.25 8.08 2gi4A9 ILE 21 HA -0.24 0.05 0.37 -0.75 4.18 3.61 2gi4A9 ILE 21 HB -0.04 -0.04 0.14 -0.04 1.89 1.91 2gi4A9 ILE 21 HG12 0.10 -0.03 0.02 -0.04 1.49 1.54 2gi4A9 ILE 21 HG13 0.14 0.30 0.14 -0.04 1.21 1.74 2gi4A9 ILE 21 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2gi4A9 ILE 21 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 2gi4A9 MET 22 H -0.10 0.56 -0.11 -0.55 8.47 8.27 2gi4A9 MET 22 HA -0.09 0.00 0.36 -0.75 4.52 4.04 2gi4A9 MET 22 HB2 -0.10 0.38 0.17 -0.04 2.15 2.55 2gi4A9 MET 22 HB3 -0.03 -0.02 -0.09 -0.04 2.03 1.86 2gi4A9 MET 22 HG2 -0.09 -0.03 0.02 -0.04 2.63 2.48 2gi4A9 MET 22 HG3 -0.20 -0.04 0.04 -0.04 2.56 2.32 2gi4A9 MET 22 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 2gi4A9 LYS 23 H -0.10 0.39 -0.43 -0.55 8.42 7.73 2gi4A9 LYS 23 HA -0.06 -0.01 0.34 -0.75 4.32 3.84 2gi4A9 LYS 23 HB2 -0.10 0.16 0.26 -0.04 1.87 2.15 2gi4A9 LYS 23 HB3 -0.11 -0.05 -0.03 -0.04 1.79 1.55 2gi4A9 LYS 23 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 2gi4A9 LYS 23 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 2gi4A9 LYS 23 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 2gi4A9 LYS 23 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 2gi4A9 LYS 23 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2gi4A9 LYS 23 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 2gi4A9 ASP 24 H -0.28 0.43 -0.45 -0.55 8.40 7.56 2gi4A9 ASP 24 HA -0.17 0.03 0.50 -0.75 4.63 4.23 2gi4A9 ASP 24 HB2 -0.26 0.17 0.20 -0.04 2.71 2.78 2gi4A9 ASP 24 HB3 -0.19 -0.07 0.03 -0.04 2.70 2.44 2gi4A9 LEU 25 H -0.13 0.47 0.02 -0.55 8.37 8.18 2gi4A9 LEU 25 HA -0.08 0.02 0.42 -0.75 4.35 3.95 2gi4A9 LEU 25 HB2 -0.08 0.07 0.13 -0.04 1.64 1.71 2gi4A9 LEU 25 HB3 -0.07 -0.01 -0.00 -0.04 1.64 1.51 2gi4A9 LEU 25 HG -0.08 -0.02 0.00 -0.04 1.64 1.50 2gi4A9 LEU 25 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 2gi4A9 LEU 25 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.79 2gi4A9 VAL 26 H -0.08 0.51 -0.49 -0.55 8.24 7.63 2gi4A9 VAL 26 HA -0.05 0.04 0.33 -0.75 4.13 3.70 2gi4A9 VAL 26 HB -0.05 0.31 0.16 -0.04 2.12 2.51 2gi4A9 VAL 26 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.76 2gi4A9 VAL 26 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 2gi4A9 LYS 27 H -0.05 0.43 -0.08 -0.55 8.42 8.16 2gi4A9 LYS 27 HA -0.02 -0.09 0.41 -0.75 4.32 3.86 2gi4A9 LYS 27 HB2 -0.05 0.16 0.17 -0.04 1.87 2.12 2gi4A9 LYS 27 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 2gi4A9 LYS 27 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.45 2gi4A9 LYS 27 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.44 2gi4A9 LYS 27 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 2gi4A9 LYS 27 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 2gi4A9 LYS 27 HE2 -0.04 -0.05 0.06 -0.04 2.99 2.92 2gi4A9 LYS 27 HE3 -0.05 0.20 0.13 -0.04 2.99 3.22 2gi4A9 LYS 28 H -0.06 0.22 -0.70 -0.55 8.42 7.33 2gi4A9 LYS 28 HA -0.04 0.04 0.46 -0.75 4.32 4.01 2gi4A9 LYS 28 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 2gi4A9 LYS 28 HB3 -0.07 0.26 0.19 -0.04 1.79 2.13 2gi4A9 LYS 28 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.26 2gi4A9 LYS 28 HG3 -0.05 -0.06 0.00 -0.04 1.46 1.31 2gi4A9 LYS 28 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.50 2gi4A9 LYS 28 HD3 -0.08 0.07 -0.06 -0.04 1.68 1.57 2gi4A9 LYS 28 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2gi4A9 LYS 28 HE3 -0.08 0.04 -0.17 -0.04 2.99 2.74 2gi4A9 ALA 29 H -0.09 0.38 0.04 -0.55 8.40 8.19 2gi4A9 ALA 29 HA -0.09 0.18 0.84 -0.75 4.34 4.52 2gi4A9 ALA 29 HB3 -0.15 0.00 0.07 -0.04 1.41 1.29 2gi4A9 ASN 30 H -0.06 0.32 0.03 -0.55 8.53 8.27 2gi4A9 ASN 30 HA -0.21 0.26 0.90 -0.75 4.76 4.96 2gi4A9 ASN 30 HB2 -0.04 0.04 0.21 -0.04 2.88 3.05 2gi4A9 ASN 30 HB3 0.09 0.01 -0.04 -0.04 2.79 2.82 2gi4A9 ASN 30 HD21 -0.16 -0.20 -0.55 -0.04 7.03 6.07 2gi4A9 ASN 30 HD22 -0.22 0.03 -0.18 -0.04 7.74 7.33 2gi4A9 LEU 31 H 0.00 0.47 -0.01 -0.55 8.37 8.28 2gi4A9 LEU 31 HA 0.07 0.07 0.41 -0.75 4.35 4.14 2gi4A9 LEU 31 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.57 2gi4A9 LEU 31 HB3 -0.00 0.10 0.08 -0.04 1.64 1.78 2gi4A9 LEU 31 HG -0.02 -0.02 0.05 -0.04 1.64 1.62 2gi4A9 LEU 31 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2gi4A9 LEU 31 HD23 0.01 0.01 0.10 -0.04 0.89 0.96 2gi4A9 GLU 32 H 0.02 0.02 -0.59 -0.55 8.60 7.50 2gi4A9 GLU 32 HA 0.02 0.10 0.47 -0.75 4.29 4.13 2gi4A9 GLU 32 HB2 -0.00 0.00 -0.08 -0.04 2.09 1.97 2gi4A9 GLU 32 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 2gi4A9 GLU 32 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2gi4A9 GLU 32 HG3 -0.03 0.20 -0.07 -0.04 2.34 2.41 2gi4A9 LYS 33 H 0.10 0.14 -0.29 -0.55 8.42 7.82 2gi4A9 LYS 33 HA 0.09 0.15 0.69 -0.75 4.32 4.49 2gi4A9 LYS 33 HB2 0.14 -0.02 -0.01 -0.04 1.87 1.95 2gi4A9 LYS 33 HB3 0.43 0.05 0.03 -0.04 1.79 2.27 2gi4A9 LYS 33 HG2 0.06 -0.04 -0.05 -0.04 1.46 1.39 2gi4A9 LYS 33 HG3 0.12 0.02 0.01 -0.04 1.46 1.57 2gi4A9 LYS 33 HD2 0.09 -0.00 0.04 -0.04 1.69 1.78 2gi4A9 LYS 33 HD3 0.09 0.05 0.13 -0.04 1.68 1.91 2gi4A9 LYS 33 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 2gi4A9 LYS 33 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2gi4A9 GLU 34 H 0.13 0.07 -0.75 -0.55 8.60 7.51 2gi4A9 GLU 34 HA 0.17 -0.02 0.26 -0.75 4.29 3.95 2gi4A9 GLU 34 HB2 0.03 0.20 0.16 -0.04 2.09 2.44 2gi4A9 GLU 34 HB3 0.11 -0.08 0.10 -0.04 1.99 2.08 2gi4A9 GLU 34 HG2 0.08 -0.04 -0.04 -0.04 2.34 2.29 2gi4A9 GLU 34 HG3 0.07 0.04 -0.34 -0.04 2.34 2.07 2gi4A9 PHE 35 H 0.31 0.23 -0.16 -0.55 8.34 8.17 2gi4A9 PHE 35 HA 0.12 0.21 0.88 -0.75 4.62 5.07 2gi4A9 PHE 35 HB2 0.02 -0.15 0.06 -0.04 3.15 3.05 2gi4A9 PHE 35 HB3 0.03 -0.03 -0.13 -0.04 3.06 2.90 2gi4A9 PHE 35 HD2 -0.01 -0.06 -0.19 -0.04 7.28 6.99 2gi4A9 PHE 35 HE2 -0.06 0.03 -0.00 -0.04 7.38 7.31 2gi4A9 PHE 35 HZ -0.06 0.02 0.01 -0.04 7.32 7.25 2gi4A9 PHE 36 H 0.20 0.56 0.29 -0.55 8.34 8.83 2gi4A9 PHE 36 HA 0.04 0.10 0.91 -0.75 4.62 4.91 2gi4A9 PHE 36 HB2 -0.05 0.20 0.13 -0.04 3.15 3.39 2gi4A9 PHE 36 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.88 2gi4A9 PHE 36 HD2 -0.01 -0.05 -0.40 -0.04 7.28 6.78 2gi4A9 PHE 36 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 2gi4A9 PHE 36 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2gi4A9 ILE 37 H -0.00 0.22 0.20 -0.55 8.25 8.11 2gi4A9 ILE 37 HA 0.02 0.14 1.03 -0.75 4.18 4.61 2gi4A9 ILE 37 HB 0.25 0.01 -0.02 -0.04 1.89 2.08 2gi4A9 ILE 37 HG12 0.08 0.04 -0.11 -0.04 1.49 1.45 2gi4A9 ILE 37 HG13 0.02 -0.04 0.13 -0.04 1.21 1.28 2gi4A9 ILE 37 HG23 0.15 0.02 -0.23 -0.04 0.93 0.82 2gi4A9 ILE 37 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 2gi4A9 ASN 38 H -0.05 0.56 0.38 -0.55 8.53 8.87 2gi4A9 ASN 38 HA 0.08 0.19 0.87 -0.75 4.76 5.14 2gi4A9 ASN 38 HB2 0.03 -0.10 -0.02 -0.04 2.88 2.74 2gi4A9 ASN 38 HB3 0.05 -0.02 0.07 -0.04 2.79 2.85 2gi4A9 ASN 38 HD21 0.12 0.01 -0.33 -0.04 7.03 6.78 2gi4A9 ASN 38 HD22 0.07 0.16 -0.34 -0.04 7.74 7.60 2gi4A9 SER 39 H 0.09 0.25 0.13 -0.55 8.46 8.38 2gi4A9 SER 39 HA 0.20 0.26 0.80 -0.75 4.49 4.98 2gi4A9 SER 39 HB2 0.09 0.02 0.05 -0.04 3.95 4.06 2gi4A9 SER 39 HB3 0.12 -0.08 0.06 -0.04 3.93 3.98 2gi4A9 ALA 40 H 0.12 0.59 0.31 -0.55 8.40 8.87 2gi4A9 ALA 40 HA 0.08 0.19 0.63 -0.75 4.34 4.49 2gi4A9 ALA 40 HB3 0.07 -0.04 -0.11 -0.04 1.41 1.29 2gi4A9 GLY 41 H 0.07 0.36 0.03 -0.55 8.43 8.34 2gi4A9 GLY 41 HA2 0.08 0.33 0.93 -0.51 4.01 4.83 2gi4A9 GLY 41 HA3 0.06 -0.08 0.49 -0.51 4.01 3.97 2gi4A9 THR 42 H 0.04 0.10 0.19 -0.55 8.28 8.06 2gi4A9 THR 42 HA 0.02 0.22 0.49 -0.75 4.39 4.37 2gi4A9 THR 42 HB -0.03 0.14 -0.01 -0.04 4.32 4.38 2gi4A9 THR 42 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 2gi4A9 SER 43 H -0.01 -0.15 0.13 -0.55 8.46 7.88 2gi4A9 SER 43 HA -0.00 0.39 0.83 -0.75 4.49 4.95 2gi4A9 SER 43 HB2 -0.04 -0.14 0.06 -0.04 3.95 3.79 2gi4A9 SER 43 HB3 -0.03 0.09 0.09 -0.04 3.93 4.03 2gi4A9 GLY 44 H -0.00 -0.19 0.00 -0.55 8.43 7.70 2gi4A9 GLY 44 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 2gi4A9 GLY 44 HA3 0.01 0.18 0.17 -0.51 4.01 3.86 2gi4A9 GLU 45 H -0.14 -0.15 -0.34 -0.55 8.60 7.42 2gi4A9 GLU 45 HA -0.13 0.21 0.31 -0.75 4.29 3.93 2gi4A9 GLU 45 HB2 -1.04 -0.19 0.13 -0.04 2.09 0.94 2gi4A9 GLU 45 HB3 -0.39 0.10 0.02 -0.04 1.99 1.68 2gi4A9 GLU 45 HG2 -0.11 0.14 -0.01 -0.04 2.34 2.33 2gi4A9 GLU 45 HG3 -0.14 -0.17 -0.05 -0.04 2.34 1.94 2gi4A9 HIS 46 H -0.44 -0.22 0.00 -0.55 8.41 7.20 2gi4A9 HIS 46 HA 0.05 0.36 0.78 -0.75 4.63 5.07 2gi4A9 HIS 46 HB2 0.06 -0.11 -0.08 -0.04 3.26 3.09 2gi4A9 HIS 46 HB3 0.05 0.12 0.03 -0.04 3.20 3.36 2gi4A9 HIS 46 HD2 0.05 0.13 -0.15 -0.04 6.97 6.95 2gi4A9 HIS 46 HE1 0.07 0.03 0.05 -0.04 7.75 7.86 2gi4A9 ASP 47 H 0.06 -0.17 0.05 -0.55 8.40 7.79 2gi4A9 ASP 47 HA 0.16 -0.28 0.36 -0.75 4.63 4.12 2gi4A9 ASP 47 HB2 0.08 0.28 0.24 -0.04 2.71 3.27 2gi4A9 ASP 47 HB3 0.10 -0.13 0.13 -0.04 2.70 2.76 2gi4A9 GLY 48 H 0.23 -0.13 0.01 -0.55 8.43 8.00 2gi4A9 GLY 48 HA2 0.32 0.08 0.20 -0.51 4.01 4.10 2gi4A9 GLY 48 HA3 0.17 0.28 0.62 -0.51 4.01 4.57 2gi4A9 GLU 49 H 0.24 -0.14 0.06 -0.55 8.60 8.21 2gi4A9 GLU 49 HA 0.07 0.18 0.50 -0.75 4.29 4.28 2gi4A9 GLU 49 HB2 0.10 -0.07 0.19 -0.04 2.09 2.27 2gi4A9 GLU 49 HB3 -0.03 -0.08 0.16 -0.04 1.99 2.00 2gi4A9 GLU 49 HG2 0.09 0.10 0.06 -0.04 2.34 2.54 2gi4A9 GLU 49 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 2gi4A9 GLY 50 H -0.31 -0.11 0.16 -0.55 8.43 7.62 2gi4A9 GLY 50 HA2 -1.37 0.07 0.30 -0.51 4.01 2.49 2gi4A9 GLY 50 HA3 -0.41 0.14 0.35 -0.51 4.01 3.57 2gi4A9 MET 51 H -0.28 0.02 0.27 -0.55 8.47 7.94 2gi4A9 MET 51 HA 0.00 0.14 0.51 -0.75 4.52 4.41 2gi4A9 MET 51 HB2 -0.04 -0.10 0.14 -0.04 2.15 2.11 2gi4A9 MET 51 HB3 -0.17 0.35 -0.00 -0.04 2.03 2.16 2gi4A9 MET 51 HG2 -0.14 0.04 -0.24 -0.04 2.63 2.25 2gi4A9 MET 51 HG3 -0.07 -0.07 -0.19 -0.04 2.56 2.19 2gi4A9 MET 51 HE3 -0.11 0.03 -0.07 -0.04 2.10 1.90 2gi4A9 HIS 52 H 0.13 0.22 0.25 -0.55 8.41 8.46 2gi4A9 HIS 52 HA 0.02 0.09 0.55 -0.75 4.63 4.53 2gi4A9 HIS 52 HB2 0.11 0.03 -0.22 -0.04 3.26 3.15 2gi4A9 HIS 52 HB3 0.13 0.08 -0.13 -0.04 3.20 3.24 2gi4A9 HIS 52 HD2 0.08 -0.00 -0.07 -0.04 6.97 6.94 2gi4A9 HIS 52 HE1 -0.11 0.07 0.03 -0.04 7.75 7.70 2gi4A9 TYR 53 H -0.62 0.19 0.15 -0.55 8.29 7.45 2gi4A9 TYR 53 HA -0.15 0.06 0.40 -0.75 4.56 4.11 2gi4A9 TYR 53 HB2 -0.47 0.10 0.17 -0.04 3.06 2.82 2gi4A9 TYR 53 HB3 -0.29 -0.05 0.04 -0.04 2.98 2.63 2gi4A9 TYR 53 HD2 -0.07 -0.02 0.02 -0.04 7.15 7.03 2gi4A9 TYR 53 HE2 0.01 0.08 -0.01 -0.04 6.85 6.88 2gi4A9 GLY 54 H -0.43 0.21 0.20 -0.55 8.43 7.86 2gi4A9 GLY 54 HA2 -0.07 0.00 0.55 -0.51 4.01 3.98 2gi4A9 GLY 54 HA3 -0.02 0.09 0.85 -0.51 4.01 4.42 2gi4A9 THR 55 H 0.09 0.40 0.10 -0.55 8.28 8.32 2gi4A9 THR 55 HA 0.08 0.03 0.46 -0.75 4.39 4.21 2gi4A9 THR 55 HB 0.16 0.07 0.26 -0.04 4.32 4.77 2gi4A9 THR 55 HG23 0.13 0.05 -0.08 -0.04 1.22 1.28 2gi4A9 LYS 56 H 0.08 0.47 -0.00 -0.55 8.42 8.41 2gi4A9 LYS 56 HA 0.06 0.18 0.39 -0.75 4.32 4.19 2gi4A9 LYS 56 HB2 0.00 0.14 0.10 -0.04 1.87 2.07 2gi4A9 LYS 56 HB3 0.07 -0.16 0.22 -0.04 1.79 1.88 2gi4A9 LYS 56 HG2 0.03 0.06 -0.30 -0.04 1.46 1.22 2gi4A9 LYS 56 HG3 -0.01 -0.03 -0.23 -0.04 1.46 1.15 2gi4A9 LYS 56 HD2 -0.03 0.05 -0.09 -0.04 1.69 1.58 2gi4A9 LYS 56 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.45 2gi4A9 LYS 56 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.77 2gi4A9 LYS 56 HE3 -0.04 0.01 -0.31 -0.04 2.99 2.61 2gi4A9 ASN 57 H -0.04 -0.02 -0.52 -0.55 8.53 7.40 2gi4A9 ASN 57 HA -0.10 0.13 0.37 -0.75 4.76 4.40 2gi4A9 ASN 57 HB2 -0.24 -0.13 0.13 -0.04 2.88 2.59 2gi4A9 ASN 57 HB3 -0.15 0.13 0.19 -0.04 2.79 2.93 2gi4A9 ASN 57 HD21 -0.17 -0.07 -0.08 -0.04 7.03 6.67 2gi4A9 ASN 57 HD22 -0.40 0.05 -0.05 -0.04 7.74 7.30 2gi4A9 LYS 58 H -0.02 0.38 -0.06 -0.55 8.42 8.17 2gi4A9 LYS 58 HA -0.06 0.05 0.40 -0.75 4.32 3.95 2gi4A9 LYS 58 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 2gi4A9 LYS 58 HB3 0.05 0.10 0.17 -0.04 1.79 2.06 2gi4A9 LYS 58 HG2 0.11 -0.05 -0.06 -0.04 1.46 1.42 2gi4A9 LYS 58 HG3 0.00 0.04 -0.32 -0.04 1.46 1.15 2gi4A9 LYS 58 HD2 -0.41 0.05 -0.02 -0.04 1.69 1.27 2gi4A9 LYS 58 HD3 -0.16 0.01 0.08 -0.04 1.68 1.57 2gi4A9 LYS 58 HE2 -0.23 -0.05 0.02 -0.04 2.99 2.69 2gi4A9 LYS 58 HE3 -0.60 0.06 0.01 -0.04 2.99 2.42 2gi4A9 LEU 59 H 0.02 0.60 -0.11 -0.55 8.37 8.34 2gi4A9 LEU 59 HA 0.02 -0.11 0.24 -0.75 4.35 3.75 2gi4A9 LEU 59 HB2 0.03 0.04 -0.03 -0.04 1.64 1.64 2gi4A9 LEU 59 HB3 0.02 0.27 -0.54 -0.04 1.64 1.34 2gi4A9 LEU 59 HG 0.07 0.16 -0.03 -0.04 1.64 1.80 2gi4A9 LEU 59 HD13 0.12 -0.02 -0.19 -0.04 0.93 0.80 2gi4A9 LEU 59 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2gi4A9 ALA 60 H -0.03 0.51 -0.36 -0.55 8.40 7.98 2gi4A9 ALA 60 HA -0.04 0.01 0.25 -0.75 4.34 3.81 2gi4A9 ALA 60 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 2gi4A9 GLN 61 H -0.05 0.24 -0.47 -0.55 8.47 7.64 2gi4A9 GLN 61 HA -0.06 -0.02 0.39 -0.75 4.36 3.92 2gi4A9 GLN 61 HB2 -0.08 0.19 0.29 -0.04 2.15 2.52 2gi4A9 GLN 61 HB3 -0.08 -0.05 0.02 -0.04 2.02 1.87 2gi4A9 GLN 61 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 2gi4A9 GLN 61 HG3 -0.08 0.01 0.04 -0.04 2.39 2.32 2gi4A9 GLN 61 HE21 -0.06 -0.15 -0.06 -0.04 6.97 6.65 2gi4A9 GLN 61 HE22 -0.11 0.03 -0.04 -0.04 7.69 7.53 2gi4A9 LEU 62 H -0.04 0.09 -0.01 -0.55 8.37 7.87 2gi4A9 LEU 62 HA -0.02 0.20 0.80 -0.75 4.35 4.57 2gi4A9 LEU 62 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.54 2gi4A9 LEU 62 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 2gi4A9 LEU 62 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 2gi4A9 LEU 62 HD13 -0.08 0.02 -0.23 -0.04 0.93 0.59 2gi4A9 LEU 62 HD23 -0.06 0.04 0.04 -0.04 0.89 0.87 2gi4A9 ASN 63 H -0.00 -0.11 0.14 -0.55 8.53 8.01 2gi4A9 ASN 63 HA 0.05 0.08 0.46 -0.75 4.76 4.59 2gi4A9 ASN 63 HB2 0.03 -0.06 0.11 -0.04 2.88 2.92 2gi4A9 ASN 63 HB3 0.07 -0.09 0.18 -0.04 2.79 2.91 2gi4A9 ASN 63 HD21 0.15 -0.02 -0.05 -0.04 7.03 7.07 2gi4A9 ASN 63 HD22 0.12 0.08 -0.04 -0.04 7.74 7.86 2gi4A9 ILE 64 H -0.09 0.05 0.11 -0.55 8.25 7.77 2gi4A9 ILE 64 HA -0.06 0.24 0.81 -0.75 4.18 4.42 2gi4A9 ILE 64 HB -0.33 -0.05 -0.02 -0.04 1.89 1.44 2gi4A9 ILE 64 HG12 -0.46 -0.09 0.04 -0.04 1.49 0.94 2gi4A9 ILE 64 HG13 -0.77 0.03 -0.01 -0.04 1.21 0.42 2gi4A9 ILE 64 HG23 -0.07 0.08 0.08 -0.04 0.93 0.97 2gi4A9 ILE 64 HD13 -0.07 0.06 -0.14 -0.04 0.88 0.69 2gi4A9 GLU 65 H -0.01 0.26 0.06 -0.55 8.60 8.37 2gi4A9 GLU 65 HA -0.01 -0.01 0.21 -0.75 4.29 3.73 2gi4A9 GLU 65 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 2gi4A9 GLU 65 HB3 -0.24 0.03 -0.04 -0.04 1.99 1.69 2gi4A9 GLU 65 HG2 -0.07 -0.06 0.11 -0.04 2.34 2.28 2gi4A9 GLU 65 HG3 -0.08 0.05 0.02 -0.04 2.34 2.29 2gi4A9 HIS 66 H 0.16 0.05 -0.88 -0.55 8.41 7.20 2gi4A9 HIS 66 HA 0.23 0.01 0.29 -0.75 4.63 4.41 2gi4A9 HIS 66 HB2 0.37 -0.09 0.08 -0.04 3.26 3.58 2gi4A9 HIS 66 HB3 0.05 0.37 0.16 -0.04 3.20 3.74 2gi4A9 HIS 66 HD2 -0.06 0.04 -0.03 -0.04 6.97 6.87 2gi4A9 HIS 66 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2gi4A9 LYS 67 H 0.24 0.21 0.01 -0.55 8.42 8.33 2gi4A9 LYS 67 HA -0.11 0.04 0.42 -0.75 4.32 3.92 2gi4A9 LYS 67 HB2 -0.35 0.01 -0.47 -0.04 1.87 1.02 2gi4A9 LYS 67 HB3 -0.03 0.00 -0.09 -0.04 1.79 1.62 2gi4A9 LYS 67 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2gi4A9 LYS 67 HG3 -0.06 -0.07 0.14 -0.04 1.46 1.43 2gi4A9 LYS 67 HD2 -0.18 0.27 0.23 -0.04 1.69 1.96 2gi4A9 LYS 67 HD3 -0.51 -0.07 0.02 -0.04 1.68 1.08 2gi4A9 LYS 67 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2gi4A9 LYS 67 HE3 -0.06 -0.00 0.05 -0.04 2.99 2.93 2gi4A9 ASN 68 H -0.00 0.19 0.11 -0.55 8.53 8.27 2gi4A9 ASN 68 HA 0.02 0.08 0.27 -0.75 4.76 4.38 2gi4A9 ASN 68 HB2 -0.01 0.12 0.10 -0.04 2.88 3.04 2gi4A9 ASN 68 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 2gi4A9 ASN 68 HD21 0.04 0.01 0.03 -0.04 7.03 7.08 2gi4A9 ASN 68 HD22 0.11 0.05 -0.05 -0.04 7.74 7.81 2gi4A9 PHE 69 H 0.13 -0.01 -0.28 -0.55 8.34 7.63 2gi4A9 PHE 69 HA 0.04 0.07 0.53 -0.75 4.62 4.51 2gi4A9 PHE 69 HB2 0.00 -0.09 -0.01 -0.04 3.15 3.01 2gi4A9 PHE 69 HB3 0.05 0.15 -0.16 -0.04 3.06 3.06 2gi4A9 PHE 69 HD2 0.08 -0.07 -0.23 -0.04 7.28 7.02 2gi4A9 PHE 69 HE2 0.09 -0.04 -0.01 -0.04 7.38 7.38 2gi4A9 PHE 69 HZ 0.09 -0.07 -0.18 -0.04 7.32 7.13 2gi4A9 THR 70 H 0.16 0.16 0.15 -0.55 8.28 8.19 2gi4A9 THR 70 HA 0.13 0.13 0.64 -0.75 4.39 4.53 2gi4A9 THR 70 HB 0.07 0.02 -0.17 -0.04 4.32 4.19 2gi4A9 THR 70 HG23 0.06 0.03 0.03 -0.04 1.22 1.30 2gi4A9 SER 71 H 0.09 0.14 0.15 -0.55 8.46 8.30 2gi4A9 SER 71 HA 0.10 0.08 0.56 -0.75 4.49 4.48 2gi4A9 SER 71 HB2 0.05 -0.03 0.08 -0.04 3.95 4.01 2gi4A9 SER 71 HB3 0.07 0.01 -0.11 -0.04 3.93 3.86 2gi4A9 LYS 72 H 0.08 0.30 0.48 -0.55 8.42 8.72 2gi4A9 LYS 72 HA 0.05 0.21 0.95 -0.75 4.32 4.78 2gi4A9 LYS 72 HB2 0.06 0.16 0.21 -0.04 1.87 2.26 2gi4A9 LYS 72 HB3 0.06 -0.22 0.09 -0.04 1.79 1.68 2gi4A9 LYS 72 HG2 0.05 -0.09 0.01 -0.04 1.46 1.39 2gi4A9 LYS 72 HG3 0.05 0.08 -0.09 -0.04 1.46 1.46 2gi4A9 LYS 72 HD2 0.05 0.11 0.11 -0.04 1.69 1.92 2gi4A9 LYS 72 HD3 0.05 -0.08 0.02 -0.04 1.68 1.64 2gi4A9 LYS 72 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2gi4A9 LYS 72 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2gi4A9 LYS 73 H 0.05 0.27 0.02 -0.55 8.42 8.21 2gi4A9 LYS 73 HA 0.04 -0.10 0.71 -0.75 4.32 4.22 2gi4A9 LYS 73 HB2 0.03 0.07 -0.20 -0.04 1.87 1.73 2gi4A9 LYS 73 HB3 0.02 -0.03 -0.77 -0.04 1.79 0.96 2gi4A9 LYS 73 HG2 0.03 0.03 -0.37 -0.04 1.46 1.10 2gi4A9 LYS 73 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.43 2gi4A9 LYS 73 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 2gi4A9 LYS 73 HD3 0.02 0.01 -0.10 -0.04 1.68 1.56 2gi4A9 LYS 73 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 2gi4A9 LYS 73 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 2gi4A9 LEU 74 H 0.07 0.20 0.02 -0.55 8.37 8.11 2gi4A9 LEU 74 HA 0.08 -0.06 0.33 -0.75 4.35 3.95 2gi4A9 LEU 74 HB2 0.11 -0.06 -0.07 -0.04 1.64 1.58 2gi4A9 LEU 74 HB3 0.12 0.24 0.03 -0.04 1.64 1.99 2gi4A9 LEU 74 HG 0.31 0.11 -0.53 -0.04 1.64 1.49 2gi4A9 LEU 74 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.91 2gi4A9 LEU 74 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.94 2gi4A9 THR 75 H 0.08 0.01 0.20 -0.55 8.28 8.01 2gi4A9 THR 75 HA 0.13 0.34 0.89 -0.75 4.39 4.99 2gi4A9 THR 75 HB 0.05 -0.24 0.10 -0.04 4.32 4.19 2gi4A9 THR 75 HG23 0.05 0.04 0.10 -0.04 1.22 1.37 2gi4A9 GLN 76 H 0.11 0.21 0.17 -0.55 8.47 8.42 2gi4A9 GLN 76 HA 0.11 0.17 0.47 -0.75 4.36 4.35 2gi4A9 GLN 76 HB2 0.12 0.11 0.18 -0.04 2.15 2.52 2gi4A9 GLN 76 HB3 0.05 -0.05 0.13 -0.04 2.02 2.12 2gi4A9 GLN 76 HG2 0.02 -0.02 -0.09 -0.04 2.40 2.27 2gi4A9 GLN 76 HG3 0.13 0.04 0.09 -0.04 2.39 2.61 2gi4A9 GLN 76 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 2gi4A9 GLN 76 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 2gi4A9 LYS 77 H 0.02 0.10 -0.00 -0.55 8.42 7.99 2gi4A9 LYS 77 HA -0.02 0.15 0.37 -0.75 4.32 4.06 2gi4A9 LYS 77 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2gi4A9 LYS 77 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 2gi4A9 LYS 77 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.38 2gi4A9 LYS 77 HG3 -0.01 0.04 0.04 -0.04 1.46 1.48 2gi4A9 LYS 77 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2gi4A9 LYS 77 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2gi4A9 LYS 77 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2gi4A9 LYS 77 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2gi4A9 LEU 78 H 0.01 -0.03 -0.41 -0.55 8.37 7.40 2gi4A9 LEU 78 HA -0.01 0.13 0.36 -0.75 4.35 4.07 2gi4A9 LEU 78 HB2 0.03 -0.10 0.08 -0.04 1.64 1.61 2gi4A9 LEU 78 HB3 0.02 0.07 -0.03 -0.04 1.64 1.65 2gi4A9 LEU 78 HG 0.02 0.05 -0.02 -0.04 1.64 1.64 2gi4A9 LEU 78 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 2gi4A9 LEU 78 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 2gi4A9 CYS 79 H -0.11 0.36 -0.30 -0.55 8.50 7.89 2gi4A9 CYS 79 HA -0.22 0.01 0.37 -0.75 4.58 3.98 2gi4A9 CYS 79 HB2 -1.06 -0.08 -0.00 -0.04 2.97 1.78 2gi4A9 CYS 79 HB3 -0.62 0.10 0.18 -0.04 2.97 2.60 2gi4A9 ASP 80 H -0.14 0.44 -0.21 -0.55 8.40 7.94 2gi4A9 ASP 80 HA -0.11 0.03 0.31 -0.75 4.63 4.10 2gi4A9 ASP 80 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 2gi4A9 ASP 80 HB3 -0.05 0.02 -0.07 -0.04 2.70 2.57 2gi4A9 GLU 81 H -0.07 0.09 -0.86 -0.55 8.60 7.21 2gi4A9 GLU 81 HA -0.05 0.06 0.50 -0.75 4.29 4.05 2gi4A9 GLU 81 HB2 -0.03 0.18 0.14 -0.04 2.09 2.34 2gi4A9 GLU 81 HB3 -0.02 -0.06 -0.08 -0.04 1.99 1.79 2gi4A9 GLU 81 HG2 -0.03 0.07 -0.06 -0.04 2.34 2.28 2gi4A9 GLU 81 HG3 -0.01 -0.12 -0.04 -0.04 2.34 2.13 2gi4A9 SER 82 H -0.05 0.24 -0.04 -0.55 8.46 8.06 2gi4A9 SER 82 HA -0.01 -0.07 0.32 -0.75 4.49 3.97 2gi4A9 SER 82 HB2 -0.02 -0.01 -0.27 -0.04 3.95 3.61 2gi4A9 SER 82 HB3 -0.03 -0.07 -0.15 -0.04 3.93 3.64 2gi4A9 ASP 83 H 0.03 0.23 0.40 -0.55 8.40 8.51 2gi4A9 ASP 83 HA 0.00 0.15 0.62 -0.75 4.63 4.66 2gi4A9 ASP 83 HB2 0.02 0.07 0.22 -0.04 2.71 2.98 2gi4A9 ASP 83 HB3 0.15 -0.03 0.16 -0.04 2.70 2.94 2gi4A9 PHE 84 H 0.15 0.32 0.09 -0.55 8.34 8.34 2gi4A9 PHE 84 HA 0.02 0.23 1.01 -0.75 4.62 5.12 2gi4A9 PHE 84 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 2gi4A9 PHE 84 HB3 0.01 -0.09 -0.03 -0.04 3.06 2.90 2gi4A9 PHE 84 HD2 0.08 -0.06 -0.19 -0.04 7.28 7.06 2gi4A9 PHE 84 HE2 0.19 -0.04 -0.05 -0.04 7.38 7.43 2gi4A9 PHE 84 HZ 0.12 -0.03 -0.02 -0.04 7.32 7.35 2gi4A9 LEU 85 H -0.07 0.49 0.20 -0.55 8.37 8.45 2gi4A9 LEU 85 HA 0.04 0.07 0.81 -0.75 4.35 4.51 2gi4A9 LEU 85 HB2 0.01 0.14 -0.27 -0.04 1.64 1.48 2gi4A9 LEU 85 HB3 0.10 -0.15 -0.16 -0.04 1.64 1.39 2gi4A9 LEU 85 HG 0.00 -0.04 -0.16 -0.04 1.64 1.40 2gi4A9 LEU 85 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.80 2gi4A9 LEU 85 HD23 -0.09 -0.00 -0.29 -0.04 0.89 0.46 2gi4A9 ILE 86 H 0.10 0.46 0.32 -0.55 8.25 8.57 2gi4A9 ILE 86 HA 0.17 0.03 1.11 -0.75 4.18 4.73 2gi4A9 ILE 86 HB 0.21 0.07 0.14 -0.04 1.89 2.27 2gi4A9 ILE 86 HG12 0.29 -0.03 -0.14 -0.04 1.49 1.57 2gi4A9 ILE 86 HG13 0.22 0.10 -0.15 -0.04 1.21 1.34 2gi4A9 ILE 86 HG23 0.34 -0.01 -0.19 -0.04 0.93 1.03 2gi4A9 ILE 86 HD13 0.04 0.04 -0.37 -0.04 0.88 0.55 2gi4A9 THR 87 H 0.15 0.57 0.26 -0.55 8.28 8.71 2gi4A9 THR 87 HA 0.15 0.09 1.04 -0.75 4.39 4.92 2gi4A9 THR 87 HB 0.15 -0.10 -0.10 -0.04 4.32 4.23 2gi4A9 THR 87 HG23 0.17 0.05 -0.30 -0.04 1.22 1.10 2gi4A9 MET 88 H 0.15 0.28 0.21 -0.55 8.47 8.56 2gi4A9 MET 88 HA 0.15 0.14 0.67 -0.75 4.52 4.73 2gi4A9 MET 88 HB2 0.14 0.11 0.02 -0.04 2.15 2.38 2gi4A9 MET 88 HB3 0.14 -0.09 0.13 -0.04 2.03 2.17 2gi4A9 MET 88 HG2 0.29 0.04 0.08 -0.04 2.63 3.00 2gi4A9 MET 88 HG3 0.11 0.07 -0.03 -0.04 2.56 2.67 2gi4A9 MET 88 HE3 -0.20 0.02 -0.03 -0.04 2.10 1.85 2gi4A9 ASP 89 H 0.11 0.06 0.14 -0.55 8.40 8.17 2gi4A9 ASP 89 HA 0.11 0.14 0.73 -0.75 4.63 4.86 2gi4A9 ASP 89 HB2 0.05 -0.03 0.15 -0.04 2.71 2.83 2gi4A9 ASP 89 HB3 0.01 0.03 0.19 -0.04 2.70 2.90 2gi4A9 ASN 90 H -0.05 0.45 0.39 -0.55 8.53 8.77 2gi4A9 ASN 90 HA -0.04 0.15 0.49 -0.75 4.76 4.60 2gi4A9 ASN 90 HB2 -0.13 0.41 0.36 -0.04 2.88 3.48 2gi4A9 ASN 90 HB3 -0.05 -0.06 0.10 -0.04 2.79 2.74 2gi4A9 ASN 90 HD21 -0.19 0.17 0.19 -0.04 7.03 7.16 2gi4A9 ASN 90 HD22 -0.13 0.01 0.08 -0.04 7.74 7.66 2gi4A9 SER 91 H -0.02 0.11 0.02 -0.55 8.46 8.02 2gi4A9 SER 91 HA 0.01 0.18 0.48 -0.75 4.49 4.42 2gi4A9 SER 91 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2gi4A9 SER 91 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 2gi4A9 ASN 92 H 0.04 0.01 -0.63 -0.55 8.53 7.40 2gi4A9 ASN 92 HA 0.01 0.03 0.34 -0.75 4.76 4.39 2gi4A9 ASN 92 HB2 0.07 -0.01 0.09 -0.04 2.88 2.99 2gi4A9 ASN 92 HB3 0.09 0.13 -0.06 -0.04 2.79 2.91 2gi4A9 ASN 92 HD21 0.10 -0.11 0.17 -0.04 7.03 7.15 2gi4A9 ASN 92 HD22 0.08 -0.25 -0.30 -0.04 7.74 7.23 2gi4A9 PHE 93 H 0.17 0.33 -0.39 -0.55 8.34 7.90 2gi4A9 PHE 93 HA 0.00 0.08 0.36 -0.75 4.62 4.31 2gi4A9 PHE 93 HB2 -0.01 0.03 0.04 -0.04 3.15 3.17 2gi4A9 PHE 93 HB3 -0.03 0.15 0.12 -0.04 3.06 3.26 2gi4A9 PHE 93 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.15 2gi4A9 PHE 93 HE2 -0.01 0.05 -0.06 -0.04 7.38 7.32 2gi4A9 PHE 93 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 2gi4A9 LYS 94 H 0.03 0.17 -0.22 -0.55 8.42 7.84 2gi4A9 LYS 94 HA -0.38 0.11 0.42 -0.75 4.32 3.72 2gi4A9 LYS 94 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2gi4A9 LYS 94 HB3 -0.07 0.02 -0.02 -0.04 1.79 1.68 2gi4A9 LYS 94 HG2 -0.10 0.02 0.04 -0.04 1.46 1.38 2gi4A9 LYS 94 HG3 -0.04 0.02 0.03 -0.04 1.46 1.42 2gi4A9 LYS 94 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2gi4A9 LYS 94 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2gi4A9 LYS 94 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2gi4A9 LYS 94 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.85 2gi4A9 ASN 95 H -0.09 0.41 -0.19 -0.55 8.53 8.11 2gi4A9 ASN 95 HA -0.13 0.08 0.41 -0.75 4.76 4.36 2gi4A9 ASN 95 HB2 -0.07 0.06 0.13 -0.04 2.88 2.97 2gi4A9 ASN 95 HB3 -0.13 0.03 0.01 -0.04 2.79 2.66 2gi4A9 ASN 95 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.92 2gi4A9 ASN 95 HD22 -0.04 0.00 -0.02 -0.04 7.74 7.65 2gi4A9 VAL 96 H -0.17 0.52 -0.06 -0.55 8.24 7.97 2gi4A9 VAL 96 HA -0.79 0.02 0.33 -0.75 4.13 2.94 2gi4A9 VAL 96 HB 0.04 -0.00 -0.01 -0.04 2.12 2.10 2gi4A9 VAL 96 HG13 -0.01 -0.05 -0.02 -0.04 0.97 0.85 2gi4A9 VAL 96 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 2gi4A9 LEU 97 H -0.30 0.21 -0.72 -0.55 8.37 7.01 2gi4A9 LEU 97 HA -0.18 0.03 0.41 -0.75 4.35 3.85 2gi4A9 LEU 97 HB2 -0.62 0.26 0.22 -0.04 1.64 1.45 2gi4A9 LEU 97 HB3 -0.28 0.04 0.05 -0.04 1.64 1.41 2gi4A9 LEU 97 HG -0.46 -0.06 -0.02 -0.04 1.64 1.06 2gi4A9 LEU 97 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 2gi4A9 LEU 97 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.53 2gi4A9 LYS 98 H -0.19 0.37 -0.12 -0.55 8.42 7.92 2gi4A9 LYS 98 HA -0.08 0.19 0.79 -0.75 4.32 4.47 2gi4A9 LYS 98 HB2 -0.11 0.03 0.09 -0.04 1.87 1.85 2gi4A9 LYS 98 HB3 -0.07 -0.04 0.13 -0.04 1.79 1.76 2gi4A9 LYS 98 HG2 -0.11 -0.03 -0.13 -0.04 1.46 1.15 2gi4A9 LYS 98 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.30 2gi4A9 LYS 98 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.59 2gi4A9 LYS 98 HD3 -0.06 0.08 0.01 -0.04 1.68 1.67 2gi4A9 LYS 98 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2gi4A9 LYS 98 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2gi4A9 ASN 99 H -0.26 0.16 -0.27 -0.55 8.53 7.61 2gi4A9 ASN 99 HA -0.13 0.11 0.77 -0.75 4.76 4.76 2gi4A9 ASN 99 HB2 -0.29 0.06 -0.01 -0.04 2.88 2.61 2gi4A9 ASN 99 HB3 -0.79 -0.06 -0.05 -0.04 2.79 1.84 2gi4A9 ASN 99 HD21 -0.32 -0.06 -0.08 -0.04 7.03 6.52 2gi4A9 ASN 99 HD22 -0.08 0.03 0.01 -0.04 7.74 7.65 2gi4A9 PHE 100 H -0.12 0.30 -0.18 -0.55 8.34 7.78 2gi4A9 PHE 100 HA -0.02 0.11 0.88 -0.75 4.62 4.84 2gi4A9 PHE 100 HB2 -0.03 0.24 0.06 -0.04 3.15 3.37 2gi4A9 PHE 100 HB3 -0.02 -0.17 0.07 -0.04 3.06 2.91 2gi4A9 PHE 100 HD2 -0.01 0.09 -0.11 -0.04 7.28 7.22 2gi4A9 PHE 100 HE2 0.01 -0.06 -0.26 -0.04 7.38 7.03 2gi4A9 PHE 100 HZ 0.01 -0.04 -0.20 -0.04 7.32 7.05 2gi4A9 THR 101 H 0.14 0.07 0.09 -0.55 8.28 8.03 2gi4A9 THR 101 HA 0.05 0.22 0.52 -0.75 4.39 4.43 2gi4A9 THR 101 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 2gi4A9 THR 101 HG23 0.02 0.03 0.03 -0.04 1.22 1.27 2gi4A9 ASN 102 H 0.02 0.18 0.13 -0.55 8.53 8.32 2gi4A9 ASN 102 HA 0.02 0.14 0.40 -0.75 4.76 4.57 2gi4A9 ASN 102 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 2gi4A9 ASN 102 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 2gi4A9 ASN 102 HD21 0.01 0.00 0.13 -0.04 7.03 7.13 2gi4A9 ASN 102 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2gi4A9 THR 103 H 0.02 0.05 -1.30 -0.55 8.28 6.51 2gi4A9 THR 103 HA -0.01 0.19 0.61 -0.75 4.39 4.43 2gi4A9 THR 103 HB -0.03 0.09 0.04 -0.04 4.32 4.38 2gi4A9 THR 103 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.04 2gi4A9 GLN 104 H 0.05 0.34 -0.32 -0.55 8.47 7.99 2gi4A9 GLN 104 HA 0.12 0.04 0.28 -0.75 4.36 4.04 2gi4A9 GLN 104 HB2 0.04 -0.05 -0.01 -0.04 2.15 2.09 2gi4A9 GLN 104 HB3 0.06 0.09 0.00 -0.04 2.02 2.14 2gi4A9 GLN 104 HG2 -0.01 0.13 0.04 -0.04 2.40 2.51 2gi4A9 GLN 104 HG3 0.04 0.23 0.13 -0.04 2.39 2.74 2gi4A9 GLN 104 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2gi4A9 GLN 104 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 2gi4A9 ASN 105 H 0.03 0.13 -0.87 -0.55 8.53 7.27 2gi4A9 ASN 105 HA 0.07 0.08 0.46 -0.75 4.76 4.61 2gi4A9 ASN 105 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 2gi4A9 ASN 105 HB3 0.00 0.05 0.00 -0.04 2.79 2.80 2gi4A9 ASN 105 HD21 0.01 0.04 0.16 -0.04 7.03 7.20 2gi4A9 ASN 105 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 2gi4A9 LYS 106 H 0.01 0.27 -0.66 -0.55 8.42 7.49 2gi4A9 LYS 106 HA -0.13 0.21 0.84 -0.75 4.32 4.49 2gi4A9 LYS 106 HB2 -0.08 0.06 0.09 -0.04 1.87 1.89 2gi4A9 LYS 106 HB3 -0.26 -0.03 0.27 -0.04 1.79 1.73 2gi4A9 LYS 106 HG2 -0.07 -0.15 -0.21 -0.04 1.46 1.00 2gi4A9 LYS 106 HG3 -0.09 0.03 0.04 -0.04 1.46 1.40 2gi4A9 LYS 106 HD2 -0.31 0.10 0.11 -0.04 1.69 1.55 2gi4A9 LYS 106 HD3 -0.16 0.02 -0.02 -0.04 1.68 1.48 2gi4A9 LYS 106 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.87 2gi4A9 LYS 106 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81 2gi4A9 VAL 107 H 0.06 0.22 -0.31 -0.55 8.24 7.66 2gi4A9 VAL 107 HA 0.09 0.18 0.59 -0.75 4.13 4.24 2gi4A9 VAL 107 HB 0.20 -0.12 -0.10 -0.04 2.12 2.06 2gi4A9 VAL 107 HG13 0.18 -0.01 -0.10 -0.04 0.97 1.00 2gi4A9 VAL 107 HG23 0.27 0.09 0.03 -0.04 0.95 1.30 2gi4A9 LEU 108 H 0.13 0.10 0.28 -0.55 8.37 8.33 2gi4A9 LEU 108 HA 0.09 0.20 0.92 -0.75 4.35 4.80 2gi4A9 LEU 108 HB2 0.19 0.03 0.21 -0.04 1.64 2.02 2gi4A9 LEU 108 HB3 0.21 -0.05 -0.08 -0.04 1.64 1.68 2gi4A9 LEU 108 HG 0.13 0.05 -0.03 -0.04 1.64 1.74 2gi4A9 LEU 108 HD13 0.34 0.08 -0.12 -0.04 0.93 1.19 2gi4A9 LEU 108 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 2gi4A9 LYS 109 H -0.02 0.23 0.17 -0.55 8.42 8.25 2gi4A9 LYS 109 HA 0.02 0.51 1.05 -0.75 4.32 5.14 2gi4A9 LYS 109 HB2 -0.20 0.09 0.05 -0.04 1.87 1.77 2gi4A9 LYS 109 HB3 -0.19 -0.18 -0.02 -0.04 1.79 1.35 2gi4A9 LYS 109 HG2 -0.15 -0.08 0.03 -0.04 1.46 1.21 2gi4A9 LYS 109 HG3 -0.06 0.20 0.02 -0.04 1.46 1.57 2gi4A9 LYS 109 HD2 -0.49 -0.03 -0.04 -0.04 1.69 1.09 2gi4A9 LYS 109 HD3 -0.45 0.07 -0.08 -0.04 1.68 1.16 2gi4A9 LYS 109 HE2 -0.67 0.05 -0.02 -0.04 2.99 2.30 2gi4A9 LYS 109 HE3 -0.32 -0.04 -0.02 -0.04 2.99 2.58 2gi4A9 ILE 110 H 0.02 0.29 0.21 -0.55 8.25 8.22 2gi4A9 ILE 110 HA 0.17 0.15 0.41 -0.75 4.18 4.16 2gi4A9 ILE 110 HB 0.21 -0.02 0.15 -0.04 1.89 2.19 2gi4A9 ILE 110 HG12 0.47 -0.01 -0.03 -0.04 1.49 1.88 2gi4A9 ILE 110 HG13 0.15 0.03 -0.17 -0.04 1.21 1.18 2gi4A9 ILE 110 HG23 -0.10 0.04 0.04 -0.04 0.93 0.87 2gi4A9 ILE 110 HD13 0.17 0.01 0.05 -0.04 0.88 1.07 2gi4A9 THR 111 H -0.13 0.06 -0.15 -0.55 8.28 7.51 2gi4A9 THR 111 HA -0.11 0.13 0.32 -0.75 4.39 3.97 2gi4A9 THR 111 HB -0.17 -0.04 0.09 -0.04 4.32 4.16 2gi4A9 THR 111 HG23 -0.21 0.01 -0.12 -0.04 1.22 0.86 2gi4A9 ASP 112 H -0.38 0.14 -0.72 -0.55 8.40 6.88 2gi4A9 ASP 112 HA -0.38 0.11 0.54 -0.75 4.63 4.16 2gi4A9 ASP 112 HB2 -1.02 0.14 0.11 -0.04 2.71 1.90 2gi4A9 ASP 112 HB3 -1.54 0.02 -0.02 -0.04 2.70 1.13 2gi4A9 PHE 113 H -0.34 0.25 -0.32 -0.55 8.34 7.38 2gi4A9 PHE 113 HA -0.01 0.17 0.79 -0.75 4.62 4.81 2gi4A9 PHE 113 HB2 -0.01 -0.05 0.20 -0.04 3.15 3.24 2gi4A9 PHE 113 HB3 0.00 -0.01 0.09 -0.04 3.06 3.10 2gi4A9 PHE 113 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.11 2gi4A9 PHE 113 HE2 -0.27 -0.04 -0.06 -0.04 7.38 6.97 2gi4A9 PHE 113 HZ -0.69 0.03 -0.02 -0.04 7.32 6.59 2gi4A9 SER 114 H 0.00 0.26 -0.29 -0.55 8.46 7.89 2gi4A9 SER 114 HA 0.07 0.04 0.47 -0.75 4.49 4.31 2gi4A9 SER 114 HB2 0.11 -0.06 0.05 -0.04 3.95 4.01 2gi4A9 SER 114 HB3 0.07 0.34 -0.36 -0.04 3.93 3.95 2gi4A9 PRO 115 HA 0.01 0.19 0.45 -0.51 4.44 4.58 2gi4A9 PRO 115 HB2 0.02 -0.31 0.24 -0.04 2.28 2.18 2gi4A9 PRO 115 HB3 0.01 0.11 0.10 -0.04 2.02 2.21 2gi4A9 PRO 115 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 2gi4A9 PRO 115 HG3 0.03 0.11 0.03 -0.04 2.03 2.16 2gi4A9 PRO 115 HD2 0.04 0.04 0.10 -0.04 3.68 3.82 2gi4A9 PRO 115 HD3 0.05 0.20 0.06 -0.04 3.65 3.93 2gi4A9 SER 116 H 0.02 0.17 0.07 -0.55 8.46 8.18 2gi4A9 SER 116 HA 0.02 0.22 0.66 -0.75 4.49 4.63 2gi4A9 SER 116 HB2 0.02 0.01 0.19 -0.04 3.95 4.12 2gi4A9 SER 116 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2gi4A9 LEU 117 H 0.04 0.11 -0.97 -0.55 8.37 7.01 2gi4A9 LEU 117 HA 0.07 0.15 0.55 -0.75 4.35 4.37 2gi4A9 LEU 117 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.57 2gi4A9 LEU 117 HB3 0.12 0.06 0.00 -0.04 1.64 1.78 2gi4A9 LEU 117 HG 0.06 -0.04 -0.01 -0.04 1.64 1.60 2gi4A9 LEU 117 HD13 0.02 0.03 -0.18 -0.04 0.93 0.76 2gi4A9 LEU 117 HD23 0.06 -0.01 0.08 -0.04 0.89 0.98 2gi4A9 ASN 118 H 0.06 0.16 -0.79 -0.55 8.53 7.42 2gi4A9 ASN 118 HA 0.00 0.05 0.45 -0.75 4.76 4.51 2gi4A9 ASN 118 HB2 0.00 0.04 0.03 -0.04 2.88 2.92 2gi4A9 ASN 118 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.70 2gi4A9 ASN 118 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.93 2gi4A9 ASN 118 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2gi4A9 TYR 119 H -0.24 0.22 0.18 -0.55 8.29 7.91 2gi4A9 TYR 119 HA 0.00 0.20 0.60 -0.75 4.56 4.60 2gi4A9 TYR 119 HB2 0.03 -0.13 -0.07 -0.04 3.06 2.84 2gi4A9 TYR 119 HB3 0.02 0.09 -0.31 -0.04 2.98 2.74 2gi4A9 TYR 119 HD2 0.01 0.16 -0.32 -0.04 7.15 6.95 2gi4A9 TYR 119 HE2 0.01 -0.14 -0.05 -0.04 6.85 6.62 2gi4A9 ASP 120 H 0.19 0.16 0.01 -0.55 8.40 8.21 2gi4A9 ASP 120 HA -0.09 0.21 0.80 -0.75 4.63 4.79 2gi4A9 ASP 120 HB2 -0.00 -0.09 0.23 -0.04 2.71 2.80 2gi4A9 ASP 120 HB3 -0.05 0.00 0.10 -0.04 2.70 2.71 2gi4A9 GLU 121 H 0.04 0.29 0.08 -0.55 8.60 8.46 2gi4A9 GLU 121 HA 0.12 -0.01 0.83 -0.75 4.29 4.47 2gi4A9 GLU 121 HB2 -0.26 0.12 0.16 -0.04 2.09 2.07 2gi4A9 GLU 121 HB3 -0.17 -0.07 0.12 -0.04 1.99 1.83 2gi4A9 GLU 121 HG2 -0.05 -0.10 0.09 -0.04 2.34 2.24 2gi4A9 GLU 121 HG3 -0.05 0.05 0.17 -0.04 2.34 2.47 2gi4A9 VAL 122 H 0.44 0.16 -0.03 -0.55 8.24 8.26 2gi4A9 VAL 122 HA -0.04 0.05 0.35 -0.75 4.13 3.74 2gi4A9 VAL 122 HB 0.04 0.34 0.09 -0.04 2.12 2.54 2gi4A9 VAL 122 HG13 0.31 -0.00 -0.10 -0.04 0.97 1.14 2gi4A9 VAL 122 HG23 0.09 -0.04 -0.02 -0.04 0.95 0.93 2gi4A9 PRO 123 HA -0.00 0.14 0.29 -0.51 4.44 4.36 2gi4A9 PRO 123 HB2 0.01 -0.50 -0.05 -0.04 2.28 1.70 2gi4A9 PRO 123 HB3 -0.09 0.15 -0.11 -0.04 2.02 1.93 2gi4A9 PRO 123 HG2 0.04 -0.02 0.00 -0.04 2.03 2.01 2gi4A9 PRO 123 HG3 -0.06 0.12 0.02 -0.04 2.03 2.08 2gi4A9 PRO 123 HD2 -0.00 -0.00 0.15 -0.04 3.68 3.78 2gi4A9 PRO 123 HD3 -0.30 0.20 0.07 -0.04 3.65 3.59 2gi4A9 ASP 124 H 0.05 -0.03 0.08 -0.55 8.40 7.95 2gi4A9 ASP 124 HA 0.03 0.02 0.54 -0.75 4.63 4.47 2gi4A9 ASP 124 HB2 0.07 0.02 0.24 -0.04 2.71 3.00 2gi4A9 ASP 124 HB3 0.12 0.02 -0.47 -0.04 2.70 2.33 2gi4A9 PRO 125 HA -0.03 -0.34 0.35 -0.51 4.44 3.92 2gi4A9 PRO 125 HB2 0.13 0.21 -0.23 -0.04 2.28 2.35 2gi4A9 PRO 125 HB3 -0.22 -0.01 -0.49 -0.04 2.02 1.26 2gi4A9 PRO 125 HG2 -0.02 0.08 -0.06 -0.04 2.03 1.99 2gi4A9 PRO 125 HG3 -0.04 0.04 -0.07 -0.04 2.03 1.92 2gi4A9 PRO 125 HD2 -0.06 0.09 0.06 -0.04 3.68 3.73 2gi4A9 PRO 125 HD3 -0.04 0.05 -0.13 -0.04 3.65 3.49 2gi4A9 TRP 126 H 0.20 0.04 -0.26 -0.55 7.97 7.40 2gi4A9 TRP 126 HA 0.02 0.14 0.33 -0.75 4.62 4.36 2gi4A9 TRP 126 HB2 -0.03 -0.08 0.05 -0.04 3.23 3.13 2gi4A9 TRP 126 HB3 -0.47 -0.00 -0.02 -0.04 3.23 2.70 2gi4A9 TRP 126 HD1 -0.04 -0.06 -0.04 -0.04 7.22 7.04 2gi4A9 TRP 126 HE1 0.16 -0.01 0.01 -0.04 10.20 10.32 2gi4A9 TRP 126 HE3 0.03 -0.01 0.02 -0.04 7.59 7.59 2gi4A9 TRP 126 HZ2 0.06 0.01 0.02 -0.04 7.44 7.48 2gi4A9 TRP 126 HZ3 0.02 0.03 0.01 -0.04 7.13 7.14 2gi4A9 TRP 126 HH2 0.02 0.03 0.02 -0.04 7.19 7.21 2gi4A9 TYR 127 H 0.01 0.03 -0.57 -0.55 8.29 7.21 2gi4A9 TYR 127 HA -0.18 0.18 0.93 -0.75 4.56 4.74 2gi4A9 TYR 127 HB2 0.06 0.37 0.26 -0.04 3.06 3.71 2gi4A9 TYR 127 HB3 0.03 -0.20 0.12 -0.04 2.98 2.88 2gi4A9 TYR 127 HD2 -0.08 0.18 -0.09 -0.04 7.15 7.11 2gi4A9 TYR 127 HE2 0.13 -0.12 -0.03 -0.04 6.85 6.79 2gi4A9 SER 128 H 0.12 0.51 0.12 -0.55 8.46 8.66 2gi4A9 SER 128 HA 0.06 0.18 0.76 -0.75 4.49 4.74 2gi4A9 SER 128 HB2 0.02 -0.25 0.06 -0.04 3.95 3.74 2gi4A9 SER 128 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 2gi4A9 GLY 129 H 0.00 -0.05 0.22 -0.55 8.43 8.06 2gi4A9 GLY 129 HA2 0.01 0.23 0.36 -0.51 4.01 4.10 2gi4A9 GLY 129 HA3 -0.02 0.23 0.73 -0.51 4.01 4.43 2gi4A9 ASN 130 H -0.09 0.07 0.07 -0.55 8.53 8.03 2gi4A9 ASN 130 HA -0.62 0.30 0.92 -0.75 4.76 4.61 2gi4A9 ASN 130 HB2 -0.17 0.17 -0.16 -0.04 2.88 2.68 2gi4A9 ASN 130 HB3 -0.16 -0.16 -0.07 -0.04 2.79 2.37 2gi4A9 ASN 130 HD21 -0.18 0.06 0.05 -0.04 7.03 6.91 2gi4A9 ASN 130 HD22 -0.17 0.11 -0.02 -0.04 7.74 7.62 2gi4A9 PHE 131 H -1.36 0.31 0.22 -0.55 8.34 6.95 2gi4A9 PHE 131 HA -0.12 0.01 0.76 -0.75 4.62 4.52 2gi4A9 PHE 131 HB2 -0.11 0.13 0.04 -0.04 3.15 3.17 2gi4A9 PHE 131 HB3 -0.24 -0.05 0.25 -0.04 3.06 2.98 2gi4A9 PHE 131 HD2 -0.28 -0.04 0.08 -0.04 7.28 7.00 2gi4A9 PHE 131 HE2 -0.04 0.08 0.05 -0.04 7.38 7.43 2gi4A9 PHE 131 HZ -0.01 0.10 0.05 -0.04 7.32 7.42 2gi4A9 ASP 132 H 0.00 0.15 0.07 -0.55 8.40 8.08 2gi4A9 ASP 132 HA 0.08 0.14 0.37 -0.75 4.63 4.47 2gi4A9 ASP 132 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 2gi4A9 ASP 132 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 2gi4A9 GLU 133 H -0.01 0.06 -0.87 -0.55 8.60 7.22 2gi4A9 GLU 133 HA 0.02 0.13 0.34 -0.75 4.29 4.02 2gi4A9 GLU 133 HB2 0.00 -0.16 0.05 -0.04 2.09 1.95 2gi4A9 GLU 133 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 2gi4A9 GLU 133 HG2 -0.05 -0.14 -0.13 -0.04 2.34 1.99 2gi4A9 GLU 133 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20 2gi4A9 THR 134 H 0.05 0.37 -0.13 -0.55 8.28 8.02 2gi4A9 THR 134 HA 0.03 -0.04 0.37 -0.75 4.39 4.00 2gi4A9 THR 134 HB 0.09 0.06 0.02 -0.04 4.32 4.45 2gi4A9 THR 134 HG23 0.07 -0.09 -0.01 -0.04 1.22 1.16 2gi4A9 TYR 135 H 0.17 0.24 -0.55 -0.55 8.29 7.60 2gi4A9 TYR 135 HA 0.01 0.08 0.52 -0.75 4.56 4.41 2gi4A9 TYR 135 HB2 0.02 -0.06 0.12 -0.04 3.06 3.10 2gi4A9 TYR 135 HB3 0.01 0.05 0.14 -0.04 2.98 3.15 2gi4A9 TYR 135 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.06 2gi4A9 TYR 135 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2gi4A9 LYS 136 H 0.12 0.38 0.11 -0.55 8.42 8.48 2gi4A9 LYS 136 HA -0.03 0.07 0.39 -0.75 4.32 3.99 2gi4A9 LYS 136 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 2gi4A9 LYS 136 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2gi4A9 LYS 136 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2gi4A9 LYS 136 HG3 0.01 0.01 -0.08 -0.04 1.46 1.35 2gi4A9 LYS 136 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2gi4A9 LYS 136 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 2gi4A9 LYS 136 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 2gi4A9 LYS 136 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2gi4A9 ILE 137 H -0.02 0.60 -0.03 -0.55 8.25 8.25 2gi4A9 ILE 137 HA -0.05 0.10 0.42 -0.75 4.18 3.89 2gi4A9 ILE 137 HB -0.13 -0.08 0.02 -0.04 1.89 1.66 2gi4A9 ILE 137 HG12 -0.04 0.19 0.12 -0.04 1.49 1.72 2gi4A9 ILE 137 HG13 -0.14 -0.17 -0.07 -0.04 1.21 0.79 2gi4A9 ILE 137 HG23 -0.39 0.01 -0.08 -0.04 0.93 0.43 2gi4A9 ILE 137 HD13 -0.04 0.03 -0.10 -0.04 0.88 0.73 2gi4A9 LEU 138 H -0.05 0.33 -0.16 -0.55 8.37 7.94 2gi4A9 LEU 138 HA -0.06 -0.01 0.45 -0.75 4.35 3.97 2gi4A9 LEU 138 HB2 -0.01 0.16 0.29 -0.04 1.64 2.03 2gi4A9 LEU 138 HB3 -0.04 0.04 0.12 -0.04 1.64 1.72 2gi4A9 LEU 138 HG -0.05 -0.02 0.07 -0.04 1.64 1.60 2gi4A9 LEU 138 HD13 0.00 -0.05 0.14 -0.04 0.93 0.99 2gi4A9 LEU 138 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 2gi4A9 SER 139 H -0.16 0.62 0.01 -0.55 8.46 8.38 2gi4A9 SER 139 HA -0.17 0.01 0.36 -0.75 4.49 3.94 2gi4A9 SER 139 HB2 -0.59 0.09 0.17 -0.04 3.95 3.58 2gi4A9 SER 139 HB3 -0.26 -0.02 0.08 -0.04 3.93 3.69 2gi4A9 LEU 140 H -0.09 0.45 -0.14 -0.55 8.37 8.03 2gi4A9 LEU 140 HA -0.04 0.03 0.43 -0.75 4.35 4.02 2gi4A9 LEU 140 HB2 -0.03 0.38 0.26 -0.04 1.64 2.20 2gi4A9 LEU 140 HB3 0.00 0.01 0.07 -0.04 1.64 1.69 2gi4A9 LEU 140 HG -0.00 -0.02 0.07 -0.04 1.64 1.65 2gi4A9 LEU 140 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 2gi4A9 LEU 140 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2gi4A9 ALA 141 H -0.02 0.55 -0.02 -0.55 8.40 8.36 2gi4A9 ALA 141 HA 0.04 0.07 0.44 -0.75 4.34 4.14 2gi4A9 ALA 141 HB3 0.02 -0.00 0.13 -0.04 1.41 1.51 2gi4A9 CYS 142 H -0.05 0.74 -0.17 -0.55 8.50 8.47 2gi4A9 CYS 142 HA -0.08 -0.04 0.37 -0.75 4.58 4.08 2gi4A9 CYS 142 HB2 -0.09 -0.03 0.10 -0.04 2.97 2.91 2gi4A9 CYS 142 HB3 -0.08 0.13 0.09 -0.04 2.97 3.07 2gi4A9 LYS 143 H -0.04 0.43 -0.34 -0.55 8.42 7.91 2gi4A9 LYS 143 HA -0.03 0.04 0.46 -0.75 4.32 4.02 2gi4A9 LYS 143 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 2gi4A9 LYS 143 HB3 -0.02 0.04 0.25 -0.04 1.79 2.03 2gi4A9 LYS 143 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2gi4A9 LYS 143 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 2gi4A9 LYS 143 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2gi4A9 LYS 143 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2gi4A9 LYS 143 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2gi4A9 LYS 143 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2gi4A9 ASN 144 H -0.00 0.51 0.11 -0.55 8.53 8.60 2gi4A9 ASN 144 HA 0.01 0.02 0.39 -0.75 4.76 4.42 2gi4A9 ASN 144 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 2gi4A9 ASN 144 HB3 0.04 0.04 0.16 -0.04 2.79 2.98 2gi4A9 ASN 144 HD21 0.05 0.03 0.09 -0.04 7.03 7.16 2gi4A9 ASN 144 HD22 0.10 -0.10 0.14 -0.04 7.74 7.84 2gi4A9 LEU 145 H -0.02 0.59 -0.28 -0.55 8.37 8.11 2gi4A9 LEU 145 HA -0.06 -0.01 0.40 -0.75 4.35 3.91 2gi4A9 LEU 145 HB2 -0.01 0.30 0.16 -0.04 1.64 2.05 2gi4A9 LEU 145 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.53 2gi4A9 LEU 145 HG 0.06 -0.10 -0.11 -0.04 1.64 1.45 2gi4A9 LEU 145 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.96 2gi4A9 LEU 145 HD23 0.04 -0.04 -0.04 -0.04 0.89 0.82 2gi4A9 LEU 146 H -0.01 0.59 -0.17 -0.55 8.37 8.23 2gi4A9 LEU 146 HA 0.01 -0.04 0.30 -0.75 4.35 3.86 2gi4A9 LEU 146 HB2 -0.04 -0.00 0.15 -0.04 1.64 1.71 2gi4A9 LEU 146 HB3 -0.03 0.18 0.22 -0.04 1.64 1.97 2gi4A9 LEU 146 HG -0.07 0.01 -0.21 -0.04 1.64 1.32 2gi4A9 LEU 146 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2gi4A9 LEU 146 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 2gi4A9 VAL 147 H 0.00 0.41 -0.43 -0.55 8.24 7.67 2gi4A9 VAL 147 HA -0.02 0.06 0.36 -0.75 4.13 3.77 2gi4A9 VAL 147 HB 0.05 0.17 0.16 -0.04 2.12 2.46 2gi4A9 VAL 147 HG13 0.12 -0.04 -0.09 -0.04 0.97 0.92 2gi4A9 VAL 147 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2gi4A9 PHE 148 H 0.10 0.48 0.00 -0.55 8.34 8.37 2gi4A9 PHE 148 HA -0.06 -0.02 0.47 -0.75 4.62 4.27 2gi4A9 PHE 148 HB2 -0.30 0.11 0.18 -0.04 3.15 3.10 2gi4A9 PHE 148 HB3 -0.12 0.00 0.03 -0.04 3.06 2.93 2gi4A9 PHE 148 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 2gi4A9 PHE 148 HE2 0.19 0.01 -0.01 -0.04 7.38 7.52 2gi4A9 PHE 148 HZ 0.19 -0.00 -0.00 -0.04 7.32 7.46 2gi4A9 LEU 149 H 0.11 0.72 0.04 -0.55 8.37 8.68 2gi4A9 LEU 149 HA -0.12 0.01 0.32 -0.75 4.35 3.81 2gi4A9 LEU 149 HB2 0.07 0.06 -0.07 -0.04 1.64 1.66 2gi4A9 LEU 149 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 2gi4A9 LEU 149 HG 0.16 0.05 0.05 -0.04 1.64 1.86 2gi4A9 LEU 149 HD13 0.37 -0.05 -0.28 -0.04 0.93 0.92 2gi4A9 LEU 149 HD23 0.24 -0.03 -0.10 -0.04 0.89 0.97 2gi4A9 SER 150 H -0.06 0.32 -0.53 -0.55 8.46 7.64 2gi4A9 SER 150 HA -0.28 0.07 0.57 -0.75 4.49 4.10 2gi4A9 SER 150 HB2 -0.16 0.17 0.10 -0.04 3.95 4.03 2gi4A9 SER 150 HB3 -0.19 -0.03 -0.09 -0.04 3.93 3.58 2gi4A9 LYS 151 H -0.12 0.21 -0.60 -0.55 8.42 7.35 2gi4A9 LYS 151 HA -0.15 -0.08 0.40 -0.75 4.32 3.74 2gi4A9 LYS 151 HB2 -0.09 0.03 -0.11 -0.04 1.87 1.65 2gi4A9 LYS 151 HB3 -0.02 0.18 0.03 -0.04 1.79 1.93 2gi4A9 LYS 151 HG2 0.05 -0.05 -0.22 -0.04 1.46 1.20 2gi4A9 LYS 151 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.34 2gi4A9 LYS 151 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.64 2gi4A9 LYS 151 HD3 0.03 0.07 -0.00 -0.04 1.68 1.73 2gi4A9 LYS 151 HE2 0.08 -0.03 -0.11 -0.04 2.99 2.89 2gi4A9 LYS 151 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 2gi4A9 HIS 152 H -0.01 0.19 0.07 -0.55 8.41 8.12 2gi4A9 HIS 152 HA -0.03 0.10 0.37 -0.75 4.63 4.32 2gi4A9 HIS 152 HB2 -0.05 0.02 0.08 -0.04 3.26 3.27 2gi4A9 HIS 152 HB3 -0.04 -0.10 0.09 -0.04 3.20 3.10 2gi4A9 HIS 152 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.82 2gi4A9 HIS 152 HE1 0.00 -0.05 -0.09 -0.04 7.75 7.57 2gi4A9 HIS 153 H 0.06 0.02 -0.01 -0.55 8.41 7.93 2gi4A9 HIS 153 HA -0.01 -0.01 0.35 -0.75 4.63 4.20 2gi4A9 HIS 153 HB2 -0.01 0.01 -0.32 -0.04 3.26 2.90 2gi4A9 HIS 153 HB3 0.02 -0.15 0.22 -0.04 3.20 3.25 2gi4A9 HIS 153 HD2 0.02 0.28 -0.33 -0.04 6.97 6.90 2gi4A9 HIS 153 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2gi4A9 HIS 154 H 0.20 0.21 0.30 -0.55 8.41 8.58 2gi4A9 HIS 154 HA -0.10 -0.09 0.41 -0.75 4.63 4.10 2gi4A9 HIS 154 HB2 0.11 0.01 -0.46 -0.04 3.26 2.88 2gi4A9 HIS 154 HB3 -0.12 0.05 0.07 -0.04 3.20 3.15 2gi4A9 HIS 154 HD2 0.11 0.06 -0.02 -0.04 6.97 7.07 2gi4A9 HIS 154 HE1 -0.28 -0.04 0.01 -0.04 7.75 7.39 2gi4A9 HIS 155 H -0.46 0.03 0.08 -0.55 8.41 7.52 2gi4A9 HIS 155 HA -0.31 -0.10 0.39 -0.75 4.63 3.86 2gi4A9 HIS 155 HB2 0.03 0.33 0.08 -0.04 3.26 3.67 2gi4A9 HIS 155 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.09 2gi4A9 HIS 155 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 2gi4A9 HIS 155 HE1 -0.16 0.00 -0.04 -0.04 7.75 7.50 2gi4A9 HIS 156 H -0.40 0.05 0.03 -0.55 8.41 7.54 2gi4A9 HIS 156 HA 0.14 0.32 0.71 -0.75 4.63 5.04 2gi4A9 HIS 156 HB2 0.03 0.01 0.04 -0.04 3.26 3.31 2gi4A9 HIS 156 HB3 0.01 0.08 -0.05 -0.04 3.20 3.19 2gi4A9 HIS 156 HD2 0.03 0.01 0.05 -0.04 6.97 7.02 2gi4A9 HIS 156 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.66