============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 -4.018 6.544 6.276 -99.200 -91.000 PHE 10 1.000 -9.639 12.365 5.211 -99.200 -91.000 PHE 22 1.000 -9.076 28.746 -11.938 -99.200 -91.000 HIS 29 0.900 -12.591 22.083 10.733 -99.200 -91.000 PHE 35 1.000 -6.920 4.142 10.759 -99.200 -91.000 TYR 48 0.840 -15.784 16.716 -0.178 -99.200 -91.000 PHE 56 1.000 -14.870 11.242 -1.786 -99.200 -91.000 TYR 65 0.840 7.638 2.181 -9.908 -99.200 -91.000 TYR 75 0.840 6.773 -6.391 -18.112 -99.200 -91.000 PHE 88 1.000 -7.670 5.123 -10.003 -99.200 -91.000 TYR 90 0.840 -6.991 13.326 -7.086 -99.200 -91.000 TYR 93 0.840 1.491 8.397 -7.800 -99.200 -91.000 TYR 97 0.840 6.485 19.000 3.141 -99.200 -91.000 TYR 115 0.840 2.841 21.026 8.381 -99.200 -91.000 TYR 118 0.840 -3.199 15.704 -2.100 -99.200 -91.000 HIS 133 0.900 -1.600 2.608 10.949 -99.200 -91.000 PHE 135 1.000 6.217 6.366 11.850 -99.200 -91.000 TYR 142 0.840 3.842 5.704 -3.093 -99.200 -91.000 PHE 150 1.000 -19.225 0.039 8.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3iA4 MET 1 HA -0.17 -0.11 0.19 -0.75 4.52 3.69 2f3iA4 MET 1 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.04 2f3iA4 MET 1 HB3 -0.06 0.05 -0.05 -0.04 2.03 1.92 2f3iA4 MET 1 HG2 -0.09 0.10 0.00 -0.04 2.63 2.60 2f3iA4 MET 1 HG3 -0.11 -0.07 0.06 -0.04 2.56 2.40 2f3iA4 MET 1 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 2f3iA4 ALA 2 H -0.24 -0.01 0.11 -0.55 8.40 7.71 2f3iA4 ALA 2 HA 0.00 0.02 0.59 -0.75 4.34 4.19 2f3iA4 ALA 2 HB3 -0.03 -0.01 0.23 -0.04 1.41 1.56 2f3iA4 GLY 3 H 0.05 0.08 0.25 -0.55 8.43 8.27 2f3iA4 GLY 3 HA2 -0.01 0.14 0.26 -0.51 4.01 3.88 2f3iA4 GLY 3 HA3 -0.02 -0.09 0.34 -0.51 4.01 3.73 2f3iA4 ILE 4 H -0.01 0.16 -0.20 -0.55 8.25 7.65 2f3iA4 ILE 4 HA -0.01 0.18 0.51 -0.75 4.18 4.11 2f3iA4 ILE 4 HB -0.13 0.01 -0.16 -0.04 1.89 1.57 2f3iA4 ILE 4 HG12 -0.30 -0.09 -0.09 -0.04 1.49 0.96 2f3iA4 ILE 4 HG13 0.10 0.10 -0.02 -0.04 1.21 1.35 2f3iA4 ILE 4 HG23 -0.08 -0.05 -0.14 -0.04 0.93 0.62 2f3iA4 ILE 4 HD13 -0.00 0.01 0.10 -0.04 0.88 0.94 2f3iA4 LEU 5 H 0.12 0.28 0.13 -0.55 8.37 8.35 2f3iA4 LEU 5 HA -0.04 0.08 0.71 -0.75 4.35 4.35 2f3iA4 LEU 5 HB2 -0.02 0.10 -0.25 -0.04 1.64 1.43 2f3iA4 LEU 5 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 2f3iA4 LEU 5 HG -0.04 0.03 -0.07 -0.04 1.64 1.51 2f3iA4 LEU 5 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2f3iA4 LEU 5 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.69 2f3iA4 PHE 6 H -0.28 0.22 0.20 -0.55 8.34 7.94 2f3iA4 PHE 6 HA -0.16 0.15 0.47 -0.75 4.62 4.32 2f3iA4 PHE 6 HB2 -1.03 -0.01 0.04 -0.04 3.15 2.12 2f3iA4 PHE 6 HB3 -0.25 0.10 -0.07 -0.04 3.06 2.80 2f3iA4 PHE 6 HD2 -0.26 0.04 -0.31 -0.04 7.28 6.71 2f3iA4 PHE 6 HE2 -0.02 -0.02 -0.20 -0.04 7.38 7.09 2f3iA4 PHE 6 HZ 0.01 -0.01 -0.18 -0.04 7.32 7.09 2f3iA4 GLU 7 H -0.03 0.32 0.12 -0.55 8.60 8.46 2f3iA4 GLU 7 HA -0.12 0.26 0.84 -0.75 4.29 4.52 2f3iA4 GLU 7 HB2 -0.06 0.02 -0.04 -0.04 2.09 1.97 2f3iA4 GLU 7 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2f3iA4 GLU 7 HG2 0.03 -0.05 -0.24 -0.04 2.34 2.03 2f3iA4 GLU 7 HG3 -0.03 0.04 -0.05 -0.04 2.34 2.26 2f3iA4 ASP 8 H 0.10 0.74 0.30 -0.55 8.40 9.00 2f3iA4 ASP 8 HA 0.29 0.08 0.89 -0.75 4.63 5.13 2f3iA4 ASP 8 HB2 0.05 0.08 -0.17 -0.04 2.71 2.63 2f3iA4 ASP 8 HB3 0.43 0.07 -0.00 -0.04 2.70 3.16 2f3iA4 ILE 9 H 0.20 0.09 0.23 -0.55 8.25 8.22 2f3iA4 ILE 9 HA 0.20 0.24 1.04 -0.75 4.18 4.90 2f3iA4 ILE 9 HB 0.13 -0.09 0.20 -0.04 1.89 2.08 2f3iA4 ILE 9 HG12 0.11 0.01 0.04 -0.04 1.49 1.61 2f3iA4 ILE 9 HG13 0.09 0.08 0.05 -0.04 1.21 1.38 2f3iA4 ILE 9 HG23 0.15 0.04 -0.00 -0.04 0.93 1.08 2f3iA4 ILE 9 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 2f3iA4 PHE 10 H 0.38 0.69 0.31 -0.55 8.34 9.17 2f3iA4 PHE 10 HA 0.09 0.17 0.79 -0.75 4.62 4.91 2f3iA4 PHE 10 HB2 0.20 -0.04 -0.12 -0.04 3.15 3.15 2f3iA4 PHE 10 HB3 0.10 0.02 -0.19 -0.04 3.06 2.96 2f3iA4 PHE 10 HD2 0.11 -0.03 -0.35 -0.04 7.28 6.97 2f3iA4 PHE 10 HE2 0.13 0.01 -0.19 -0.04 7.38 7.28 2f3iA4 PHE 10 HZ 0.12 0.03 -0.19 -0.04 7.32 7.24 2f3iA4 ASP 11 H 0.02 0.58 0.29 -0.55 8.40 8.75 2f3iA4 ASP 11 HA 0.09 0.13 0.84 -0.75 4.63 4.93 2f3iA4 ASP 11 HB2 0.05 -0.02 -0.06 -0.04 2.71 2.65 2f3iA4 ASP 11 HB3 -0.01 0.01 0.10 -0.04 2.70 2.75 2f3iA4 VAL 12 H -0.02 0.50 0.20 -0.55 8.24 8.38 2f3iA4 VAL 12 HA -0.14 -0.00 0.78 -0.75 4.13 4.01 2f3iA4 VAL 12 HB -0.23 -0.10 0.25 -0.04 2.12 2.00 2f3iA4 VAL 12 HG13 -0.26 0.02 -0.11 -0.04 0.97 0.58 2f3iA4 VAL 12 HG23 -0.81 0.01 -0.01 -0.04 0.95 0.10 2f3iA4 LYS 13 H -0.20 0.55 0.58 -0.55 8.42 8.78 2f3iA4 LYS 13 HA -0.11 0.12 0.71 -0.75 4.32 4.28 2f3iA4 LYS 13 HB2 -0.61 -0.02 -0.02 -0.04 1.87 1.18 2f3iA4 LYS 13 HB3 -0.23 -0.03 0.02 -0.04 1.79 1.52 2f3iA4 LYS 13 HG2 -0.49 -0.06 -0.13 -0.04 1.46 0.74 2f3iA4 LYS 13 HG3 -0.57 -0.02 -0.11 -0.04 1.46 0.72 2f3iA4 LYS 13 HD2 -0.14 0.03 -0.34 -0.04 1.69 1.20 2f3iA4 LYS 13 HD3 -0.16 -0.05 -0.10 -0.04 1.68 1.32 2f3iA4 LYS 13 HE2 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2f3iA4 LYS 13 HE3 -0.09 0.05 -0.03 -0.04 2.99 2.87 2f3iA4 ASP 14 H -0.09 0.42 0.33 -0.55 8.40 8.51 2f3iA4 ASP 14 HA -0.01 0.25 0.66 -0.75 4.63 4.77 2f3iA4 ASP 14 HB2 0.08 0.06 -0.31 -0.04 2.71 2.50 2f3iA4 ASP 14 HB3 0.13 -0.09 -0.11 -0.04 2.70 2.59 2f3iA4 ILE 15 H 0.01 0.33 0.21 -0.55 8.25 8.24 2f3iA4 ILE 15 HA 0.00 0.17 0.87 -0.75 4.18 4.47 2f3iA4 ILE 15 HB 0.01 0.01 0.03 -0.04 1.89 1.89 2f3iA4 ILE 15 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 2f3iA4 ILE 15 HG13 -0.07 0.04 -0.30 -0.04 1.21 0.84 2f3iA4 ILE 15 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2f3iA4 ILE 15 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 2f3iA4 ASP 16 H 0.01 0.71 0.11 -0.55 8.40 8.69 2f3iA4 ASP 16 HA 0.01 0.20 0.82 -0.75 4.63 4.89 2f3iA4 ASP 16 HB2 0.01 0.05 -0.25 -0.04 2.71 2.47 2f3iA4 ASP 16 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 2f3iA4 PRO 17 HA 0.00 -0.00 0.77 -0.51 4.44 4.70 2f3iA4 PRO 17 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.27 2f3iA4 PRO 17 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2f3iA4 PRO 17 HG2 0.01 0.09 0.02 -0.04 2.03 2.10 2f3iA4 PRO 17 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 2f3iA4 PRO 17 HD2 0.00 0.15 0.18 -0.04 3.68 3.97 2f3iA4 PRO 17 HD3 0.01 0.17 -0.15 -0.04 3.65 3.64 2f3iA4 GLU 18 H -0.01 0.08 0.22 -0.55 8.60 8.34 2f3iA4 GLU 18 HA -0.02 0.18 0.52 -0.75 4.29 4.22 2f3iA4 GLU 18 HB2 -0.03 -0.10 0.06 -0.04 2.09 1.98 2f3iA4 GLU 18 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2f3iA4 GLU 18 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.33 2f3iA4 GLU 18 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2f3iA4 GLY 19 H -0.03 -0.10 -0.00 -0.55 8.43 7.75 2f3iA4 GLY 19 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 2f3iA4 GLY 19 HA3 -0.04 0.15 0.41 -0.51 4.01 4.02 2f3iA4 LYS 20 H -0.04 0.14 0.14 -0.55 8.42 8.11 2f3iA4 LYS 20 HA -0.12 0.02 0.44 -0.75 4.32 3.91 2f3iA4 LYS 20 HB2 -0.02 0.11 0.20 -0.04 1.87 2.13 2f3iA4 LYS 20 HB3 -0.03 -0.19 0.12 -0.04 1.79 1.66 2f3iA4 LYS 20 HG2 -0.02 -0.19 0.25 -0.04 1.46 1.46 2f3iA4 LYS 20 HG3 0.01 0.25 0.23 -0.04 1.46 1.91 2f3iA4 LYS 20 HD2 -0.04 -0.08 0.07 -0.04 1.69 1.60 2f3iA4 LYS 20 HD3 -0.01 0.03 0.19 -0.04 1.68 1.85 2f3iA4 LYS 20 HE2 0.04 0.13 0.15 -0.04 2.99 3.26 2f3iA4 LYS 20 HE3 -0.07 -0.14 0.12 -0.04 2.99 2.86 2f3iA4 LYS 21 H -0.29 0.16 0.28 -0.55 8.42 8.01 2f3iA4 LYS 21 HA -0.13 0.17 0.57 -0.75 4.32 4.18 2f3iA4 LYS 21 HB2 -0.28 0.07 0.17 -0.04 1.87 1.79 2f3iA4 LYS 21 HB3 -0.82 -0.09 0.18 -0.04 1.79 1.02 2f3iA4 LYS 21 HG2 -0.19 0.00 0.01 -0.04 1.46 1.24 2f3iA4 LYS 21 HG3 -0.10 0.02 -0.16 -0.04 1.46 1.18 2f3iA4 LYS 21 HD2 -0.08 0.01 0.05 -0.04 1.69 1.62 2f3iA4 LYS 21 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 2f3iA4 LYS 21 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2f3iA4 LYS 21 HE3 -0.05 0.03 0.15 -0.04 2.99 3.08 2f3iA4 PHE 22 H -0.51 0.03 0.03 -0.55 8.34 7.34 2f3iA4 PHE 22 HA -0.00 0.20 0.38 -0.75 4.62 4.44 2f3iA4 PHE 22 HB2 -0.01 -0.13 0.01 -0.04 3.15 2.99 2f3iA4 PHE 22 HB3 -0.00 0.08 0.05 -0.04 3.06 3.15 2f3iA4 PHE 22 HD2 -0.00 0.03 -0.04 -0.04 7.28 7.22 2f3iA4 PHE 22 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.37 2f3iA4 PHE 22 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 2f3iA4 ASP 23 H 0.03 -0.03 -0.47 -0.55 8.40 7.38 2f3iA4 ASP 23 HA 0.03 -0.05 0.25 -0.75 4.63 4.10 2f3iA4 ASP 23 HB2 0.02 0.14 -0.09 -0.04 2.71 2.73 2f3iA4 ASP 23 HB3 0.04 0.12 -0.10 -0.04 2.70 2.72 2f3iA4 ARG 24 H 0.11 -0.08 -0.27 -0.55 8.46 7.66 2f3iA4 ARG 24 HA 0.03 0.18 0.49 -0.75 4.34 4.29 2f3iA4 ARG 24 HB2 0.01 -0.11 0.16 -0.04 1.90 1.92 2f3iA4 ARG 24 HB3 0.04 0.23 -0.14 -0.04 1.80 1.88 2f3iA4 ARG 24 HG2 0.10 -0.09 -0.17 -0.04 1.67 1.48 2f3iA4 ARG 24 HG3 0.02 -0.07 -0.11 -0.04 1.67 1.47 2f3iA4 ARG 24 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2f3iA4 ARG 24 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2f3iA4 VAL 25 H 0.06 0.16 0.10 -0.55 8.24 8.01 2f3iA4 VAL 25 HA 0.03 0.20 0.90 -0.75 4.13 4.50 2f3iA4 VAL 25 HB 0.09 -0.06 0.02 -0.04 2.12 2.13 2f3iA4 VAL 25 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 2f3iA4 VAL 25 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 2f3iA4 SER 26 H 0.03 0.78 0.29 -0.55 8.46 9.00 2f3iA4 SER 26 HA 0.01 0.00 0.58 -0.75 4.49 4.33 2f3iA4 SER 26 HB2 0.03 0.04 -0.19 -0.04 3.95 3.78 2f3iA4 SER 26 HB3 0.02 0.06 -0.27 -0.04 3.93 3.69 2f3iA4 ARG 27 H 0.01 0.49 0.28 -0.55 8.46 8.69 2f3iA4 ARG 27 HA 0.02 0.19 0.96 -0.75 4.34 4.76 2f3iA4 ARG 27 HB2 0.00 -0.07 0.21 -0.04 1.90 2.00 2f3iA4 ARG 27 HB3 0.01 0.09 0.21 -0.04 1.80 2.06 2f3iA4 ARG 27 HG2 0.02 0.02 -0.00 -0.04 1.67 1.67 2f3iA4 ARG 27 HG3 0.01 0.09 0.19 -0.04 1.67 1.93 2f3iA4 ARG 27 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2f3iA4 ARG 27 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2f3iA4 LEU 28 H 0.04 0.68 0.40 -0.55 8.37 8.95 2f3iA4 LEU 28 HA 0.02 0.22 0.88 -0.75 4.35 4.72 2f3iA4 LEU 28 HB2 0.04 -0.06 -0.16 -0.04 1.64 1.41 2f3iA4 LEU 28 HB3 0.02 -0.04 -0.18 -0.04 1.64 1.40 2f3iA4 LEU 28 HG -0.13 0.20 0.11 -0.04 1.64 1.78 2f3iA4 LEU 28 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 2f3iA4 LEU 28 HD23 -0.29 -0.02 -0.13 -0.04 0.89 0.40 2f3iA4 HIS 29 H 0.05 0.67 0.31 -0.55 8.41 8.89 2f3iA4 HIS 29 HA -0.00 0.25 1.01 -0.75 4.63 5.13 2f3iA4 HIS 29 HB2 -0.01 0.02 -0.03 -0.04 3.26 3.20 2f3iA4 HIS 29 HB3 -0.02 -0.06 0.11 -0.04 3.20 3.18 2f3iA4 HIS 29 HD2 -0.02 0.25 0.19 -0.04 6.97 7.36 2f3iA4 HIS 29 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 2f3iA4 CYS 30 H 0.06 0.78 0.37 -0.55 8.50 9.17 2f3iA4 CYS 30 HA -0.17 0.16 1.06 -0.75 4.58 4.87 2f3iA4 CYS 30 HB2 -0.05 -0.03 -0.19 -0.04 2.97 2.66 2f3iA4 CYS 30 HB3 -0.06 -0.01 -0.08 -0.04 2.97 2.77 2f3iA4 GLU 31 H -0.16 0.55 0.35 -0.55 8.60 8.80 2f3iA4 GLU 31 HA -0.15 0.21 0.89 -0.75 4.29 4.48 2f3iA4 GLU 31 HB2 -0.12 0.00 -0.12 -0.04 2.09 1.81 2f3iA4 GLU 31 HB3 -0.10 -0.00 0.04 -0.04 1.99 1.89 2f3iA4 GLU 31 HG2 -0.06 0.13 -0.19 -0.04 2.34 2.18 2f3iA4 GLU 31 HG3 -0.06 0.08 0.07 -0.04 2.34 2.38 2f3iA4 SER 32 H -0.16 0.70 0.19 -0.55 8.46 8.65 2f3iA4 SER 32 HA -0.11 0.18 0.77 -0.75 4.49 4.58 2f3iA4 SER 32 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.94 2f3iA4 SER 32 HB3 0.06 -0.37 0.02 -0.04 3.93 3.61 2f3iA4 GLU 33 H 0.07 0.76 0.37 -0.55 8.60 9.25 2f3iA4 GLU 33 HA 0.02 0.16 0.61 -0.75 4.29 4.33 2f3iA4 GLU 33 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 2f3iA4 GLU 33 HB3 0.06 0.01 0.08 -0.04 1.99 2.11 2f3iA4 GLU 33 HG2 0.06 0.01 -0.17 -0.04 2.34 2.19 2f3iA4 GLU 33 HG3 0.09 0.01 -0.11 -0.04 2.34 2.29 2f3iA4 SER 34 H 0.11 -0.04 0.05 -0.55 8.46 8.04 2f3iA4 SER 34 HA -0.04 0.27 0.86 -0.75 4.49 4.83 2f3iA4 SER 34 HB2 0.14 0.12 0.09 -0.04 3.95 4.26 2f3iA4 SER 34 HB3 0.02 0.09 0.05 -0.04 3.93 4.05 2f3iA4 PHE 35 H 0.25 -0.03 0.10 -0.55 8.34 8.10 2f3iA4 PHE 35 HA -0.07 0.25 0.77 -0.75 4.62 4.82 2f3iA4 PHE 35 HB2 -0.08 -0.10 0.07 -0.04 3.15 3.00 2f3iA4 PHE 35 HB3 -0.16 0.26 0.20 -0.04 3.06 3.31 2f3iA4 PHE 35 HD2 -0.09 -0.05 0.01 -0.04 7.28 7.11 2f3iA4 PHE 35 HE2 -0.32 0.08 0.06 -0.04 7.38 7.16 2f3iA4 PHE 35 HZ -0.18 0.00 0.05 -0.04 7.32 7.16 2f3iA4 LYS 36 H 0.01 0.16 -0.33 -0.55 8.42 7.69 2f3iA4 LYS 36 HA -0.02 0.20 0.28 -0.75 4.32 4.02 2f3iA4 LYS 36 HB2 -0.02 0.01 0.12 -0.04 1.87 1.95 2f3iA4 LYS 36 HB3 -0.03 0.05 -0.07 -0.04 1.79 1.70 2f3iA4 LYS 36 HG2 -0.02 0.05 -0.49 -0.04 1.46 0.97 2f3iA4 LYS 36 HG3 -0.01 -0.11 -0.07 -0.04 1.46 1.23 2f3iA4 LYS 36 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 2f3iA4 LYS 36 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2f3iA4 LYS 36 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.89 2f3iA4 LYS 36 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.82 2f3iA4 MET 37 H -0.01 -0.04 -0.47 -0.55 8.47 7.39 2f3iA4 MET 37 HA -0.02 0.15 0.85 -0.75 4.52 4.75 2f3iA4 MET 37 HB2 -0.11 -0.15 -0.07 -0.04 2.15 1.79 2f3iA4 MET 37 HB3 -0.04 0.09 -0.02 -0.04 2.03 2.02 2f3iA4 MET 37 HG2 -0.02 -0.07 -0.13 -0.04 2.63 2.38 2f3iA4 MET 37 HG3 -0.02 0.18 -0.05 -0.04 2.56 2.63 2f3iA4 MET 37 HE3 -0.07 -0.03 -0.13 -0.04 2.10 1.83 2f3iA4 ASP 38 H -0.01 0.71 0.43 -0.55 8.40 8.98 2f3iA4 ASP 38 HA -0.03 0.16 0.94 -0.75 4.63 4.95 2f3iA4 ASP 38 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2f3iA4 ASP 38 HB3 0.02 -0.08 0.21 -0.04 2.70 2.81 2f3iA4 LEU 39 H 0.01 0.70 0.35 -0.55 8.37 8.88 2f3iA4 LEU 39 HA 0.06 0.21 1.13 -0.75 4.35 5.00 2f3iA4 LEU 39 HB2 -0.03 -0.09 -0.21 -0.04 1.64 1.26 2f3iA4 LEU 39 HB3 0.09 0.09 -0.09 -0.04 1.64 1.69 2f3iA4 LEU 39 HG -0.05 0.04 -0.59 -0.04 1.64 1.00 2f3iA4 LEU 39 HD13 -0.48 0.00 -0.43 -0.04 0.93 -0.02 2f3iA4 LEU 39 HD23 0.11 0.00 -0.23 -0.04 0.89 0.73 2f3iA4 ILE 40 H 0.10 0.78 0.52 -0.55 8.25 9.10 2f3iA4 ILE 40 HA 0.10 0.24 0.99 -0.75 4.18 4.76 2f3iA4 ILE 40 HB 0.05 -0.02 0.19 -0.04 1.89 2.07 2f3iA4 ILE 40 HG12 0.03 -0.05 -0.20 -0.04 1.49 1.23 2f3iA4 ILE 40 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 2f3iA4 ILE 40 HG23 0.02 0.02 0.06 -0.04 0.93 0.99 2f3iA4 ILE 40 HD13 -0.07 0.02 0.07 -0.04 0.88 0.86 2f3iA4 LEU 41 H 0.08 0.63 0.42 -0.55 8.37 8.94 2f3iA4 LEU 41 HA 0.14 0.24 0.93 -0.75 4.35 4.90 2f3iA4 LEU 41 HB2 0.10 -0.07 -0.09 -0.04 1.64 1.54 2f3iA4 LEU 41 HB3 0.13 0.02 -0.06 -0.04 1.64 1.69 2f3iA4 LEU 41 HG 0.25 0.07 -0.10 -0.04 1.64 1.82 2f3iA4 LEU 41 HD13 0.19 -0.00 -0.51 -0.04 0.93 0.56 2f3iA4 LEU 41 HD23 0.25 -0.01 -0.19 -0.04 0.89 0.90 2f3iA4 ASP 42 H 0.08 0.72 0.21 -0.55 8.40 8.87 2f3iA4 ASP 42 HA 0.03 0.20 0.67 -0.75 4.63 4.77 2f3iA4 ASP 42 HB2 0.01 0.03 0.03 -0.04 2.71 2.73 2f3iA4 ASP 42 HB3 0.00 -0.06 0.17 -0.04 2.70 2.78 2f3iA4 VAL 43 H 0.03 0.65 0.23 -0.55 8.24 8.60 2f3iA4 VAL 43 HA -0.04 0.13 0.80 -0.75 4.13 4.26 2f3iA4 VAL 43 HB 0.01 0.01 0.08 -0.04 2.12 2.18 2f3iA4 VAL 43 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.88 2f3iA4 VAL 43 HG23 0.10 -0.00 -0.21 -0.04 0.95 0.80 2f3iA4 ASN 44 H -0.09 0.15 0.17 -0.55 8.53 8.22 2f3iA4 ASN 44 HA -0.01 0.16 0.93 -0.75 4.76 5.08 2f3iA4 ASN 44 HB2 -0.06 0.02 0.16 -0.04 2.88 2.96 2f3iA4 ASN 44 HB3 -0.07 0.03 0.16 -0.04 2.79 2.87 2f3iA4 ASN 44 HD21 -0.09 0.03 -0.00 -0.04 7.03 6.93 2f3iA4 ASN 44 HD22 -0.17 0.04 -0.03 -0.04 7.74 7.54 2f3iA4 ILE 45 H 0.01 0.64 0.09 -0.55 8.25 8.44 2f3iA4 ILE 45 HA 0.11 0.15 0.67 -0.75 4.18 4.36 2f3iA4 ILE 45 HB 0.11 0.13 -0.01 -0.04 1.89 2.08 2f3iA4 ILE 45 HG12 0.04 0.00 -0.31 -0.04 1.49 1.18 2f3iA4 ILE 45 HG13 0.04 -0.14 -0.60 -0.04 1.21 0.46 2f3iA4 ILE 45 HG23 0.09 0.03 -0.27 -0.04 0.93 0.73 2f3iA4 ILE 45 HD13 0.03 0.05 -0.37 -0.04 0.88 0.55 2f3iA4 GLN 46 H -0.05 0.16 -0.04 -0.55 8.47 7.99 2f3iA4 GLN 46 HA -0.03 0.15 0.43 -0.75 4.36 4.15 2f3iA4 GLN 46 HB2 -0.04 0.06 0.07 -0.04 2.15 2.19 2f3iA4 GLN 46 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 2f3iA4 GLN 46 HG2 -0.09 -0.13 -0.03 -0.04 2.40 2.11 2f3iA4 GLN 46 HG3 -0.09 0.06 -0.21 -0.04 2.39 2.12 2f3iA4 GLN 46 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2f3iA4 GLN 46 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 2f3iA4 ILE 47 H -0.25 0.04 -0.52 -0.55 8.25 6.97 2f3iA4 ILE 47 HA -0.36 0.09 0.38 -0.75 4.18 3.54 2f3iA4 ILE 47 HB -1.18 0.05 -0.08 -0.04 1.89 0.64 2f3iA4 ILE 47 HG12 -0.35 0.02 -0.08 -0.04 1.49 1.05 2f3iA4 ILE 47 HG13 -0.30 -0.11 -0.11 -0.04 1.21 0.64 2f3iA4 ILE 47 HG23 -1.62 -0.01 -0.10 -0.04 0.93 -0.83 2f3iA4 ILE 47 HD13 -0.38 0.03 -0.06 -0.04 0.88 0.43 2f3iA4 TYR 48 H -0.15 0.33 -0.63 -0.55 8.29 7.28 2f3iA4 TYR 48 HA -0.04 0.15 0.63 -0.75 4.56 4.54 2f3iA4 TYR 48 HB2 -0.05 0.00 0.10 -0.04 3.06 3.07 2f3iA4 TYR 48 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.93 2f3iA4 TYR 48 HD2 -0.07 0.03 -0.13 -0.04 7.15 6.93 2f3iA4 TYR 48 HE2 -0.12 0.02 -0.23 -0.04 6.85 6.48 2f3iA4 PRO 49 HA 0.02 0.10 0.21 -0.51 4.44 4.27 2f3iA4 PRO 49 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 2f3iA4 PRO 49 HB3 -0.00 0.06 0.06 -0.04 2.02 2.11 2f3iA4 PRO 49 HG2 0.02 -0.02 -0.08 -0.04 2.03 1.91 2f3iA4 PRO 49 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 2f3iA4 PRO 49 HD2 0.02 0.10 0.02 -0.04 3.68 3.79 2f3iA4 PRO 49 HD3 -0.05 0.24 -0.45 -0.04 3.65 3.35 2f3iA4 VAL 50 H 0.07 0.24 -0.71 -0.55 8.24 7.29 2f3iA4 VAL 50 HA 0.03 0.14 0.81 -0.75 4.13 4.36 2f3iA4 VAL 50 HB 0.03 -0.10 0.04 -0.04 2.12 2.05 2f3iA4 VAL 50 HG13 0.03 0.02 -0.17 -0.04 0.97 0.80 2f3iA4 VAL 50 HG23 0.05 0.00 -0.09 -0.04 0.95 0.87 2f3iA4 ASP 51 H 0.02 0.18 0.13 -0.55 8.40 8.19 2f3iA4 ASP 51 HA 0.02 0.09 0.33 -0.75 4.63 4.32 2f3iA4 ASP 51 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 2f3iA4 ASP 51 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 2f3iA4 LEU 52 H 0.02 -0.02 -0.31 -0.55 8.37 7.51 2f3iA4 LEU 52 HA 0.01 0.06 0.39 -0.75 4.35 4.06 2f3iA4 LEU 52 HB2 0.02 -0.09 0.06 -0.04 1.64 1.60 2f3iA4 LEU 52 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 2f3iA4 LEU 52 HG 0.03 0.11 -0.12 -0.04 1.64 1.62 2f3iA4 LEU 52 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2f3iA4 LEU 52 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2f3iA4 GLY 53 H 0.03 0.31 -0.46 -0.55 8.43 7.77 2f3iA4 GLY 53 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 2f3iA4 GLY 53 HA3 -0.05 0.12 0.51 -0.51 4.01 4.08 2f3iA4 ASP 54 H 0.02 0.22 0.22 -0.55 8.40 8.31 2f3iA4 ASP 54 HA 0.12 0.13 0.45 -0.75 4.63 4.58 2f3iA4 ASP 54 HB2 0.20 0.05 -0.15 -0.04 2.71 2.76 2f3iA4 ASP 54 HB3 0.36 0.02 -0.06 -0.04 2.70 2.98 2f3iA4 LYS 55 H 0.18 0.17 0.22 -0.55 8.42 8.43 2f3iA4 LYS 55 HA 0.22 0.19 1.05 -0.75 4.32 5.02 2f3iA4 LYS 55 HB2 0.14 -0.04 0.17 -0.04 1.87 2.10 2f3iA4 LYS 55 HB3 0.16 0.05 0.18 -0.04 1.79 2.15 2f3iA4 LYS 55 HG2 0.11 0.04 0.14 -0.04 1.46 1.71 2f3iA4 LYS 55 HG3 0.09 -0.04 -0.03 -0.04 1.46 1.44 2f3iA4 LYS 55 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 2f3iA4 LYS 55 HD3 0.08 -0.01 0.02 -0.04 1.68 1.74 2f3iA4 LYS 55 HE2 0.11 -0.01 0.02 -0.04 2.99 3.07 2f3iA4 LYS 55 HE3 0.11 0.01 -0.02 -0.04 2.99 3.04 2f3iA4 PHE 56 H 0.33 0.65 0.39 -0.55 8.34 9.15 2f3iA4 PHE 56 HA 0.10 0.03 0.75 -0.75 4.62 4.74 2f3iA4 PHE 56 HB2 0.32 0.00 -0.38 -0.04 3.15 3.05 2f3iA4 PHE 56 HB3 0.14 -0.02 -0.08 -0.04 3.06 3.06 2f3iA4 PHE 56 HD2 0.03 0.11 0.02 -0.04 7.28 7.40 2f3iA4 PHE 56 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.20 2f3iA4 PHE 56 HZ -0.05 0.01 -0.11 -0.04 7.32 7.12 2f3iA4 ARG 57 H -0.40 0.61 0.34 -0.55 8.46 8.45 2f3iA4 ARG 57 HA 0.07 0.11 1.00 -0.75 4.34 4.76 2f3iA4 ARG 57 HB2 -0.01 -0.09 -0.09 -0.04 1.90 1.66 2f3iA4 ARG 57 HB3 -0.18 0.23 -0.27 -0.04 1.80 1.55 2f3iA4 ARG 57 HG2 -0.10 -0.05 -0.39 -0.04 1.67 1.09 2f3iA4 ARG 57 HG3 -0.03 -0.00 -0.13 -0.04 1.67 1.47 2f3iA4 ARG 57 HD2 -0.05 -0.01 -0.16 -0.04 3.22 2.97 2f3iA4 ARG 57 HD3 -0.02 -0.08 -0.14 -0.04 3.22 2.94 2f3iA4 LEU 58 H -0.02 0.66 0.40 -0.55 8.37 8.87 2f3iA4 LEU 58 HA -0.18 0.26 1.09 -0.75 4.35 4.77 2f3iA4 LEU 58 HB2 -0.80 -0.05 -0.08 -0.04 1.64 0.67 2f3iA4 LEU 58 HB3 -0.28 -0.04 0.05 -0.04 1.64 1.33 2f3iA4 LEU 58 HG -0.21 0.18 0.21 -0.04 1.64 1.78 2f3iA4 LEU 58 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 2f3iA4 LEU 58 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.63 2f3iA4 VAL 59 H -0.20 0.80 0.47 -0.55 8.24 8.75 2f3iA4 VAL 59 HA -0.45 0.28 0.84 -0.75 4.13 4.05 2f3iA4 VAL 59 HB -0.15 -0.06 -0.03 -0.04 2.12 1.85 2f3iA4 VAL 59 HG13 -0.16 -0.02 0.12 -0.04 0.97 0.87 2f3iA4 VAL 59 HG23 -0.10 0.03 -0.29 -0.04 0.95 0.55 2f3iA4 ILE 60 H -0.39 0.27 0.21 -0.55 8.25 7.79 2f3iA4 ILE 60 HA -0.19 0.19 0.67 -0.75 4.18 4.09 2f3iA4 ILE 60 HB -0.10 0.14 0.20 -0.04 1.89 2.09 2f3iA4 ILE 60 HG12 -0.63 -0.11 0.09 -0.04 1.49 0.79 2f3iA4 ILE 60 HG13 -0.18 0.05 0.08 -0.04 1.21 1.13 2f3iA4 ILE 60 HG23 -0.44 0.01 -0.14 -0.04 0.93 0.31 2f3iA4 ILE 60 HD13 0.05 -0.02 -0.21 -0.04 0.88 0.66 2f3iA4 ALA 61 H -0.15 0.14 -0.09 -0.55 8.40 7.75 2f3iA4 ALA 61 HA -0.12 0.15 0.48 -0.75 4.34 4.10 2f3iA4 ALA 61 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 2f3iA4 SER 62 H -0.10 0.13 -0.69 -0.55 8.46 7.26 2f3iA4 SER 62 HA -0.12 0.09 0.16 -0.75 4.49 3.86 2f3iA4 SER 62 HB2 -0.04 0.00 0.05 -0.04 3.95 3.92 2f3iA4 SER 62 HB3 -0.41 0.02 0.14 -0.04 3.93 3.64 2f3iA4 THR 63 H -0.23 0.21 -0.70 -0.55 8.28 7.01 2f3iA4 THR 63 HA -0.14 0.01 0.47 -0.75 4.39 3.98 2f3iA4 THR 63 HB -0.19 0.12 0.17 -0.04 4.32 4.37 2f3iA4 THR 63 HG23 -0.92 0.02 -0.07 -0.04 1.22 0.21 2f3iA4 LEU 64 H 0.06 0.45 -0.62 -0.55 8.37 7.71 2f3iA4 LEU 64 HA 0.05 0.07 0.54 -0.75 4.35 4.26 2f3iA4 LEU 64 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 2f3iA4 LEU 64 HB3 0.07 0.02 0.07 -0.04 1.64 1.77 2f3iA4 LEU 64 HG 0.06 0.02 -0.02 -0.04 1.64 1.66 2f3iA4 LEU 64 HD13 0.06 -0.00 0.07 -0.04 0.93 1.02 2f3iA4 LEU 64 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 2f3iA4 TYR 65 H 0.17 0.09 -0.16 -0.55 8.29 7.84 2f3iA4 TYR 65 HA -0.01 0.03 0.25 -0.75 4.56 4.08 2f3iA4 TYR 65 HB2 -0.03 0.18 -0.28 -0.04 3.06 2.89 2f3iA4 TYR 65 HB3 -0.01 0.12 0.00 -0.04 2.98 3.05 2f3iA4 TYR 65 HD2 0.00 0.01 -0.11 -0.04 7.15 7.02 2f3iA4 TYR 65 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 2f3iA4 GLU 66 H -1.32 0.19 0.05 -0.55 8.60 6.97 2f3iA4 GLU 66 HA -0.26 0.15 0.60 -0.75 4.29 4.02 2f3iA4 GLU 66 HB2 -0.30 0.02 0.16 -0.04 2.09 1.93 2f3iA4 GLU 66 HB3 -0.45 0.03 0.10 -0.04 1.99 1.63 2f3iA4 GLU 66 HG2 -1.50 -0.02 0.07 -0.04 2.34 0.85 2f3iA4 GLU 66 HG3 -0.66 -0.00 0.02 -0.04 2.34 1.66 2f3iA4 ASP 67 H 0.01 0.63 -0.80 -0.55 8.40 7.70 2f3iA4 ASP 67 HA 0.23 0.05 0.19 -0.75 4.63 4.34 2f3iA4 ASP 67 HB2 0.21 0.19 0.09 -0.04 2.71 3.17 2f3iA4 ASP 67 HB3 0.10 0.06 0.09 -0.04 2.70 2.90 2f3iA4 GLY 68 H -0.01 0.12 -0.37 -0.55 8.43 7.62 2f3iA4 GLY 68 HA2 0.02 0.02 0.07 -0.51 4.01 3.61 2f3iA4 GLY 68 HA3 -0.01 0.12 0.21 -0.51 4.01 3.82 2f3iA4 THR 69 H -0.03 0.43 -0.46 -0.55 8.28 7.67 2f3iA4 THR 69 HA -0.04 0.04 0.52 -0.75 4.39 4.16 2f3iA4 THR 69 HB -0.00 -0.00 0.03 -0.04 4.32 4.30 2f3iA4 THR 69 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 2f3iA4 LEU 70 H -0.01 0.41 -0.22 -0.55 8.37 8.00 2f3iA4 LEU 70 HA -0.10 0.04 0.59 -0.75 4.35 4.13 2f3iA4 LEU 70 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 2f3iA4 LEU 70 HB3 -0.37 -0.01 -0.07 -0.04 1.64 1.15 2f3iA4 LEU 70 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 2f3iA4 LEU 70 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.66 2f3iA4 LEU 70 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 2f3iA4 ASP 71 H -0.09 0.14 0.07 -0.55 8.40 7.97 2f3iA4 ASP 71 HA -0.03 0.12 0.23 -0.75 4.63 4.20 2f3iA4 ASP 71 HB2 -0.04 0.06 0.11 -0.04 2.71 2.81 2f3iA4 ASP 71 HB3 -0.05 -0.02 0.19 -0.04 2.70 2.79 2f3iA4 ASP 72 H -0.01 0.60 0.14 -0.55 8.40 8.59 2f3iA4 ASP 72 HA 0.02 0.11 0.37 -0.75 4.63 4.38 2f3iA4 ASP 72 HB2 0.05 0.03 -0.10 -0.04 2.71 2.64 2f3iA4 ASP 72 HB3 0.12 0.11 -0.03 -0.04 2.70 2.86 2f3iA4 GLY 73 H 0.01 0.17 0.18 -0.55 8.43 8.24 2f3iA4 GLY 73 HA2 0.01 0.04 0.41 -0.51 4.01 3.95 2f3iA4 GLY 73 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 2f3iA4 GLU 74 H 0.06 0.53 -0.76 -0.55 8.60 7.88 2f3iA4 GLU 74 HA 0.07 0.01 0.18 -0.75 4.29 3.80 2f3iA4 GLU 74 HB2 0.04 0.16 -0.08 -0.04 2.09 2.17 2f3iA4 GLU 74 HB3 0.05 0.04 -0.17 -0.04 1.99 1.88 2f3iA4 GLU 74 HG2 0.06 -0.22 -0.22 -0.04 2.34 1.92 2f3iA4 GLU 74 HG3 0.07 -0.03 0.05 -0.04 2.34 2.38 2f3iA4 TYR 75 H 0.16 0.15 -0.00 -0.55 8.29 8.05 2f3iA4 TYR 75 HA 0.01 0.20 0.69 -0.75 4.56 4.70 2f3iA4 TYR 75 HB2 0.02 0.01 -0.30 -0.04 3.06 2.75 2f3iA4 TYR 75 HB3 0.02 0.03 0.02 -0.04 2.98 3.00 2f3iA4 TYR 75 HD2 0.01 0.04 0.02 -0.04 7.15 7.18 2f3iA4 TYR 75 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2f3iA4 ASN 76 H 0.06 0.12 -0.11 -0.55 8.53 8.05 2f3iA4 ASN 76 HA -0.06 0.22 0.80 -0.75 4.76 4.97 2f3iA4 ASN 76 HB2 0.04 0.00 0.15 -0.04 2.88 3.03 2f3iA4 ASN 76 HB3 0.01 -0.04 0.13 -0.04 2.79 2.84 2f3iA4 ASN 76 HD21 0.10 -0.20 -0.23 -0.04 7.03 6.66 2f3iA4 ASN 76 HD22 0.07 0.05 -0.08 -0.04 7.74 7.74 2f3iA4 PRO 77 HA -0.01 0.12 0.43 -0.51 4.44 4.46 2f3iA4 PRO 77 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 2f3iA4 PRO 77 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 2f3iA4 PRO 77 HG2 -0.07 0.04 0.02 -0.04 2.03 1.97 2f3iA4 PRO 77 HG3 -0.08 0.09 0.01 -0.04 2.03 2.00 2f3iA4 PRO 77 HD2 -0.12 0.19 0.08 -0.04 3.68 3.79 2f3iA4 PRO 77 HD3 -0.11 0.14 -0.20 -0.04 3.65 3.44 2f3iA4 THR 78 H -0.03 0.12 -0.36 -0.55 8.28 7.46 2f3iA4 THR 78 HA -0.02 0.09 0.42 -0.75 4.39 4.13 2f3iA4 THR 78 HB -0.01 0.04 -0.05 -0.04 4.32 4.25 2f3iA4 THR 78 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 2f3iA4 ASP 79 H 0.00 0.39 -0.42 -0.55 8.40 7.83 2f3iA4 ASP 79 HA 0.02 0.08 0.40 -0.75 4.63 4.38 2f3iA4 ASP 79 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 2f3iA4 ASP 79 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 2f3iA4 ASP 80 H -0.00 0.33 -0.37 -0.55 8.40 7.81 2f3iA4 ASP 80 HA -0.00 0.23 0.66 -0.75 4.63 4.76 2f3iA4 ASP 80 HB2 0.01 -0.06 -0.13 -0.04 2.71 2.49 2f3iA4 ASP 80 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 2f3iA4 ARG 81 H -0.01 0.44 0.18 -0.55 8.46 8.52 2f3iA4 ARG 81 HA -0.01 0.05 0.52 -0.75 4.34 4.15 2f3iA4 ARG 81 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 2f3iA4 ARG 81 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.73 2f3iA4 ARG 81 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 2f3iA4 ARG 81 HG3 -0.02 0.06 -0.08 -0.04 1.67 1.60 2f3iA4 ARG 81 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2f3iA4 ARG 81 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2f3iA4 PRO 82 HA -0.01 -0.00 0.29 -0.51 4.44 4.21 2f3iA4 PRO 82 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 2f3iA4 PRO 82 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.10 2f3iA4 PRO 82 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.97 2f3iA4 PRO 82 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2f3iA4 PRO 82 HD2 -0.01 0.02 0.08 -0.04 3.68 3.73 2f3iA4 PRO 82 HD3 -0.01 0.11 0.23 -0.04 3.65 3.95 2f3iA4 SER 83 H -0.01 0.46 -0.48 -0.55 8.46 7.89 2f3iA4 SER 83 HA -0.02 0.01 0.61 -0.75 4.49 4.34 2f3iA4 SER 83 HB2 -0.01 -0.03 -0.68 -0.04 3.95 3.20 2f3iA4 SER 83 HB3 -0.01 -0.09 -0.02 -0.04 3.93 3.77 2f3iA4 ARG 84 H -0.03 0.23 0.19 -0.55 8.46 8.30 2f3iA4 ARG 84 HA -0.04 0.21 0.75 -0.75 4.34 4.51 2f3iA4 ARG 84 HB2 -0.06 -0.03 -0.01 -0.04 1.90 1.76 2f3iA4 ARG 84 HB3 -0.07 -0.09 0.15 -0.04 1.80 1.74 2f3iA4 ARG 84 HG2 -0.03 0.11 0.02 -0.04 1.67 1.72 2f3iA4 ARG 84 HG3 -0.03 -0.00 -0.50 -0.04 1.67 1.10 2f3iA4 ARG 84 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.07 2f3iA4 ARG 84 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 2f3iA4 ALA 85 H -0.10 0.19 0.17 -0.55 8.40 8.11 2f3iA4 ALA 85 HA -0.26 0.12 0.50 -0.75 4.34 3.94 2f3iA4 ALA 85 HB3 -0.28 0.03 0.11 -0.04 1.41 1.23 2f3iA4 ASP 86 H -0.16 -0.01 -0.43 -0.55 8.40 7.24 2f3iA4 ASP 86 HA -0.19 0.13 0.36 -0.75 4.63 4.18 2f3iA4 ASP 86 HB2 -0.09 -0.03 0.05 -0.04 2.71 2.60 2f3iA4 ASP 86 HB3 -0.08 -0.01 -0.04 -0.04 2.70 2.52 2f3iA4 GLN 87 H -0.15 0.25 -0.59 -0.55 8.47 7.44 2f3iA4 GLN 87 HA -0.02 -0.00 0.39 -0.75 4.36 3.98 2f3iA4 GLN 87 HB2 0.11 0.02 0.01 -0.04 2.15 2.26 2f3iA4 GLN 87 HB3 0.12 -0.06 -0.01 -0.04 2.02 2.02 2f3iA4 GLN 87 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 2f3iA4 GLN 87 HG3 -0.02 0.04 0.11 -0.04 2.39 2.48 2f3iA4 GLN 87 HE21 0.01 0.43 0.05 -0.04 6.97 7.42 2f3iA4 GLN 87 HE22 0.07 -0.07 -0.01 -0.04 7.69 7.64 2f3iA4 PHE 88 H -0.43 0.59 -0.21 -0.55 8.34 7.73 2f3iA4 PHE 88 HA -0.05 0.08 0.59 -0.75 4.62 4.49 2f3iA4 PHE 88 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.02 2f3iA4 PHE 88 HB3 -0.05 0.00 -0.27 -0.04 3.06 2.70 2f3iA4 PHE 88 HD2 -0.02 -0.06 -0.41 -0.04 7.28 6.75 2f3iA4 PHE 88 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.24 2f3iA4 PHE 88 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 2f3iA4 GLU 89 H 0.22 0.30 0.34 -0.55 8.60 8.90 2f3iA4 GLU 89 HA 0.06 0.16 0.80 -0.75 4.29 4.56 2f3iA4 GLU 89 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 2f3iA4 GLU 89 HB3 0.17 0.05 0.18 -0.04 1.99 2.35 2f3iA4 GLU 89 HG2 0.14 -0.00 0.06 -0.04 2.34 2.50 2f3iA4 GLU 89 HG3 0.05 0.05 0.14 -0.04 2.34 2.53 2f3iA4 TYR 90 H 0.30 0.46 0.45 -0.55 8.29 8.95 2f3iA4 TYR 90 HA 0.16 0.14 0.59 -0.75 4.56 4.69 2f3iA4 TYR 90 HB2 0.11 0.08 -0.03 -0.04 3.06 3.17 2f3iA4 TYR 90 HB3 0.12 -0.05 0.05 -0.04 2.98 3.05 2f3iA4 TYR 90 HD2 0.06 -0.02 -0.13 -0.04 7.15 7.02 2f3iA4 TYR 90 HE2 0.15 -0.01 -0.10 -0.04 6.85 6.85 2f3iA4 VAL 91 H -0.80 0.32 0.20 -0.55 8.24 7.41 2f3iA4 VAL 91 HA -0.33 0.18 0.92 -0.75 4.13 4.15 2f3iA4 VAL 91 HB -0.62 0.00 -0.17 -0.04 2.12 1.29 2f3iA4 VAL 91 HG13 -1.05 0.00 -0.05 -0.04 0.97 -0.16 2f3iA4 VAL 91 HG23 -0.45 0.01 0.05 -0.04 0.95 0.52 2f3iA4 MET 92 H -0.43 0.79 0.44 -0.55 8.47 8.72 2f3iA4 MET 92 HA -0.28 0.09 0.68 -0.75 4.52 4.26 2f3iA4 MET 92 HB2 -0.24 0.05 -0.34 -0.04 2.15 1.58 2f3iA4 MET 92 HB3 0.19 0.01 -0.15 -0.04 2.03 2.04 2f3iA4 MET 92 HG2 0.31 0.04 -0.19 -0.04 2.63 2.74 2f3iA4 MET 92 HG3 0.23 0.09 -0.02 -0.04 2.56 2.81 2f3iA4 MET 92 HE3 -0.03 0.05 0.12 -0.04 2.10 2.21 2f3iA4 TYR 93 H 0.08 0.20 0.26 -0.55 8.29 8.27 2f3iA4 TYR 93 HA -0.08 0.30 0.83 -0.75 4.56 4.85 2f3iA4 TYR 93 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.01 2f3iA4 TYR 93 HB3 -0.11 0.05 0.04 -0.04 2.98 2.92 2f3iA4 TYR 93 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 2f3iA4 TYR 93 HE2 0.08 0.03 -0.08 -0.04 6.85 6.85 2f3iA4 GLY 94 H -0.04 0.23 0.17 -0.55 8.43 8.25 2f3iA4 GLY 94 HA2 0.09 0.00 0.91 -0.51 4.01 4.51 2f3iA4 GLY 94 HA3 0.12 0.11 0.39 -0.51 4.01 4.12 2f3iA4 LYS 95 H 0.07 0.71 0.38 -0.55 8.42 9.03 2f3iA4 LYS 95 HA -0.13 0.13 0.83 -0.75 4.32 4.39 2f3iA4 LYS 95 HB2 -0.07 0.01 0.02 -0.04 1.87 1.79 2f3iA4 LYS 95 HB3 -0.07 -0.06 0.16 -0.04 1.79 1.79 2f3iA4 LYS 95 HG2 -0.88 0.08 -0.12 -0.04 1.46 0.50 2f3iA4 LYS 95 HG3 -0.27 0.05 0.16 -0.04 1.46 1.36 2f3iA4 LYS 95 HD2 -0.06 -0.05 -0.00 -0.04 1.69 1.54 2f3iA4 LYS 95 HD3 -0.20 0.00 0.02 -0.04 1.68 1.46 2f3iA4 LYS 95 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2f3iA4 LYS 95 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2f3iA4 VAL 96 H -0.17 0.33 0.21 -0.55 8.24 8.07 2f3iA4 VAL 96 HA 0.06 0.20 0.96 -0.75 4.13 4.59 2f3iA4 VAL 96 HB -0.06 -0.01 0.08 -0.04 2.12 2.09 2f3iA4 VAL 96 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 2f3iA4 VAL 96 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.50 2f3iA4 TYR 97 H 0.21 0.77 0.43 -0.55 8.29 9.14 2f3iA4 TYR 97 HA 0.03 0.13 0.77 -0.75 4.56 4.74 2f3iA4 TYR 97 HB2 0.17 -0.08 0.03 -0.04 3.06 3.14 2f3iA4 TYR 97 HB3 0.09 0.00 0.07 -0.04 2.98 3.11 2f3iA4 TYR 97 HD2 0.14 -0.00 -0.15 -0.04 7.15 7.09 2f3iA4 TYR 97 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.84 2f3iA4 ARG 98 H 0.06 0.29 0.26 -0.55 8.46 8.52 2f3iA4 ARG 98 HA -0.21 0.02 0.59 -0.75 4.34 3.98 2f3iA4 ARG 98 HB2 -0.01 0.07 0.24 -0.04 1.90 2.15 2f3iA4 ARG 98 HB3 -0.01 0.03 0.30 -0.04 1.80 2.07 2f3iA4 ARG 98 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.66 2f3iA4 ARG 98 HG3 0.04 -0.13 -0.32 -0.04 1.67 1.22 2f3iA4 ARG 98 HD2 0.06 0.04 0.00 -0.04 3.22 3.27 2f3iA4 ARG 98 HD3 0.10 0.07 0.04 -0.04 3.22 3.38 2f3iA4 ILE 99 H -0.11 0.54 0.33 -0.55 8.25 8.45 2f3iA4 ILE 99 HA -0.03 0.17 0.78 -0.75 4.18 4.36 2f3iA4 ILE 99 HB -0.02 -0.05 0.22 -0.04 1.89 2.01 2f3iA4 ILE 99 HG12 -0.06 0.14 0.22 -0.04 1.49 1.75 2f3iA4 ILE 99 HG13 -0.03 -0.26 -0.03 -0.04 1.21 0.84 2f3iA4 ILE 99 HG23 -0.06 0.04 0.01 -0.04 0.93 0.87 2f3iA4 ILE 99 HD13 -0.01 0.06 -0.09 -0.04 0.88 0.79 2f3iA4 GLU 100 H -0.01 0.19 0.20 -0.55 8.60 8.43 2f3iA4 GLU 100 HA -0.02 0.19 0.47 -0.75 4.29 4.17 2f3iA4 GLU 100 HB2 -0.02 0.06 0.17 -0.04 2.09 2.27 2f3iA4 GLU 100 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 2f3iA4 GLU 100 HG2 -0.01 -0.00 0.20 -0.04 2.34 2.49 2f3iA4 GLU 100 HG3 -0.01 -0.19 -0.05 -0.04 2.34 2.05 2f3iA4 GLY 101 H -0.02 0.03 -0.41 -0.55 8.43 7.48 2f3iA4 GLY 101 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 2f3iA4 GLY 101 HA3 -0.04 0.20 0.62 -0.51 4.01 4.28 2f3iA4 ASP 102 H -0.02 0.15 -0.18 -0.55 8.40 7.81 2f3iA4 ASP 102 HA -0.01 -0.19 0.89 -0.75 4.63 4.57 2f3iA4 ASP 102 HB2 -0.01 0.20 -0.07 -0.04 2.71 2.78 2f3iA4 ASP 102 HB3 -0.01 0.14 0.02 -0.04 2.70 2.81 2f3iA4 GLU 103 H -0.00 0.12 -0.01 -0.55 8.60 8.17 2f3iA4 GLU 103 HA 0.00 0.20 0.45 -0.75 4.29 4.18 2f3iA4 GLU 103 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.95 2f3iA4 GLU 103 HB3 0.00 0.03 0.08 -0.04 1.99 2.07 2f3iA4 GLU 103 HG2 0.01 0.04 0.12 -0.04 2.34 2.46 2f3iA4 GLU 103 HG3 0.01 0.04 0.10 -0.04 2.34 2.44 2f3iA4 THR 104 H -0.00 -0.14 -0.04 -0.55 8.28 7.55 2f3iA4 THR 104 HA -0.00 0.29 0.84 -0.75 4.39 4.77 2f3iA4 THR 104 HB -0.00 -0.24 -0.06 -0.04 4.32 3.97 2f3iA4 THR 104 HG23 -0.00 -0.03 -0.12 -0.04 1.22 1.02 2f3iA4 SER 105 H -0.00 -0.16 0.02 -0.55 8.46 7.77 2f3iA4 SER 105 HA -0.00 0.19 0.47 -0.75 4.49 4.39 2f3iA4 SER 105 HB2 -0.00 0.09 0.01 -0.04 3.95 4.01 2f3iA4 SER 105 HB3 -0.00 0.27 0.09 -0.04 3.93 4.24 2f3iA4 THR 106 H -0.01 -0.20 0.23 -0.55 8.28 7.75 2f3iA4 THR 106 HA -0.01 0.09 0.46 -0.75 4.39 4.19 2f3iA4 THR 106 HB -0.01 0.06 -0.06 -0.04 4.32 4.27 2f3iA4 THR 106 HG23 -0.01 0.07 0.12 -0.04 1.22 1.36 2f3iA4 GLU 107 H -0.01 -0.07 0.15 -0.55 8.60 8.13 2f3iA4 GLU 107 HA -0.01 0.15 0.33 -0.75 4.29 4.01 2f3iA4 GLU 107 HB2 -0.01 -0.11 0.02 -0.04 2.09 1.95 2f3iA4 GLU 107 HB3 -0.01 0.13 0.06 -0.04 1.99 2.13 2f3iA4 GLU 107 HG2 -0.01 0.08 0.02 -0.04 2.34 2.40 2f3iA4 GLU 107 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 2f3iA4 ALA 108 H -0.01 -0.32 -0.37 -0.55 8.40 7.15 2f3iA4 ALA 108 HA -0.02 -0.12 0.36 -0.75 4.34 3.80 2f3iA4 ALA 108 HB3 -0.03 0.07 0.13 -0.04 1.41 1.54 2f3iA4 ALA 109 H -0.01 0.21 0.37 -0.55 8.40 8.42 2f3iA4 ALA 109 HA -0.01 0.06 0.32 -0.75 4.34 3.96 2f3iA4 ALA 109 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 2f3iA4 THR 110 H -0.00 0.12 0.14 -0.55 8.28 8.00 2f3iA4 THR 110 HA -0.01 0.14 0.36 -0.75 4.39 4.13 2f3iA4 THR 110 HB -0.00 0.02 0.12 -0.04 4.32 4.41 2f3iA4 THR 110 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 2f3iA4 ARG 111 H -0.00 0.10 -0.59 -0.55 8.46 7.41 2f3iA4 ARG 111 HA 0.00 0.07 0.62 -0.75 4.34 4.28 2f3iA4 ARG 111 HB2 0.00 -0.07 -0.10 -0.04 1.90 1.70 2f3iA4 ARG 111 HB3 0.01 0.09 -0.11 -0.04 1.80 1.75 2f3iA4 ARG 111 HG2 0.01 0.01 -0.21 -0.04 1.67 1.43 2f3iA4 ARG 111 HG3 0.00 -0.02 -0.45 -0.04 1.67 1.16 2f3iA4 ARG 111 HD2 0.00 -0.04 -0.64 -0.04 3.22 2.50 2f3iA4 ARG 111 HD3 0.00 -0.02 -0.18 -0.04 3.22 2.99 2f3iA4 LEU 112 H 0.01 0.66 0.29 -0.55 8.37 8.78 2f3iA4 LEU 112 HA -0.01 0.03 0.74 -0.75 4.35 4.35 2f3iA4 LEU 112 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 2f3iA4 LEU 112 HB3 0.02 0.06 0.02 -0.04 1.64 1.69 2f3iA4 LEU 112 HG 0.01 0.07 -0.23 -0.04 1.64 1.46 2f3iA4 LEU 112 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2f3iA4 LEU 112 HD23 0.07 0.00 -0.06 -0.04 0.89 0.87 2f3iA4 SER 113 H -0.03 0.09 0.19 -0.55 8.46 8.17 2f3iA4 SER 113 HA -0.01 0.27 1.10 -0.75 4.49 5.11 2f3iA4 SER 113 HB2 -0.05 -0.12 0.07 -0.04 3.95 3.82 2f3iA4 SER 113 HB3 -0.00 0.17 0.13 -0.04 3.93 4.19 2f3iA4 ALA 114 H -0.03 0.76 0.39 -0.55 8.40 8.98 2f3iA4 ALA 114 HA -0.22 0.09 0.98 -0.75 4.34 4.43 2f3iA4 ALA 114 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 2f3iA4 TYR 115 H 0.02 0.76 0.38 -0.55 8.29 8.90 2f3iA4 TYR 115 HA 0.12 0.17 0.86 -0.75 4.56 4.96 2f3iA4 TYR 115 HB2 0.15 -0.04 -0.00 -0.04 3.06 3.12 2f3iA4 TYR 115 HB3 0.07 0.12 0.20 -0.04 2.98 3.33 2f3iA4 TYR 115 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 2f3iA4 TYR 115 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.71 2f3iA4 VAL 116 H 0.31 0.63 0.32 -0.55 8.24 8.95 2f3iA4 VAL 116 HA 0.31 0.23 0.72 -0.75 4.13 4.64 2f3iA4 VAL 116 HB 0.14 0.05 -0.08 -0.04 2.12 2.19 2f3iA4 VAL 116 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 2f3iA4 VAL 116 HG23 0.10 0.04 -0.30 -0.04 0.95 0.75 2f3iA4 SER 117 H 0.30 0.66 0.32 -0.55 8.46 9.19 2f3iA4 SER 117 HA 0.22 0.26 1.06 -0.75 4.49 5.28 2f3iA4 SER 117 HB2 0.23 -0.03 -0.01 -0.04 3.95 4.10 2f3iA4 SER 117 HB3 0.27 -0.02 0.17 -0.04 3.93 4.31 2f3iA4 TYR 118 H -0.09 0.77 0.22 -0.55 8.29 8.63 2f3iA4 TYR 118 HA 0.05 0.14 0.94 -0.75 4.56 4.93 2f3iA4 TYR 118 HB2 0.03 0.04 -0.26 -0.04 3.06 2.84 2f3iA4 TYR 118 HB3 0.04 0.05 -0.44 -0.04 2.98 2.59 2f3iA4 TYR 118 HD2 0.13 -0.03 -0.36 -0.04 7.15 6.86 2f3iA4 TYR 118 HE2 0.12 -0.00 -0.27 -0.04 6.85 6.65 2f3iA4 GLY 119 H 0.10 0.33 0.28 -0.55 8.43 8.59 2f3iA4 GLY 119 HA2 0.05 0.05 0.41 -0.51 4.01 4.00 2f3iA4 GLY 119 HA3 0.07 0.06 0.40 -0.51 4.01 4.03 2f3iA4 GLY 120 H -0.04 0.04 -0.45 -0.55 8.43 7.43 2f3iA4 GLY 120 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 2f3iA4 GLY 120 HA3 -0.03 0.12 0.63 -0.51 4.01 4.21 2f3iA4 LEU 121 H -0.33 0.53 -0.09 -0.55 8.37 7.92 2f3iA4 LEU 121 HA -0.17 0.16 0.83 -0.75 4.35 4.42 2f3iA4 LEU 121 HB2 -1.23 0.06 0.11 -0.04 1.64 0.53 2f3iA4 LEU 121 HB3 -0.38 0.08 0.26 -0.04 1.64 1.57 2f3iA4 LEU 121 HG -0.20 -0.13 0.11 -0.04 1.64 1.37 2f3iA4 LEU 121 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.70 2f3iA4 LEU 121 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2f3iA4 LEU 122 H -0.07 0.58 0.40 -0.55 8.37 8.73 2f3iA4 LEU 122 HA 0.13 0.24 1.07 -0.75 4.35 5.04 2f3iA4 LEU 122 HB2 -0.00 0.02 -0.24 -0.04 1.64 1.37 2f3iA4 LEU 122 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 2f3iA4 LEU 122 HG 0.05 0.01 -0.16 -0.04 1.64 1.49 2f3iA4 LEU 122 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 2f3iA4 LEU 122 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 2f3iA4 MET 123 H 0.23 0.62 0.43 -0.55 8.47 9.20 2f3iA4 MET 123 HA 0.16 0.18 0.76 -0.75 4.52 4.86 2f3iA4 MET 123 HB2 0.23 -0.06 -0.03 -0.04 2.15 2.24 2f3iA4 MET 123 HB3 0.21 0.06 0.08 -0.04 2.03 2.35 2f3iA4 MET 123 HG2 0.31 0.07 -0.10 -0.04 2.63 2.86 2f3iA4 MET 123 HG3 0.35 -0.00 -0.26 -0.04 2.56 2.61 2f3iA4 MET 123 HE3 0.09 -0.01 -0.16 -0.04 2.10 1.98 2f3iA4 ARG 124 H 0.14 0.81 0.38 -0.55 8.46 9.24 2f3iA4 ARG 124 HA 0.34 0.16 0.90 -0.75 4.34 4.99 2f3iA4 ARG 124 HB2 0.06 -0.04 0.10 -0.04 1.90 1.98 2f3iA4 ARG 124 HB3 0.18 0.03 0.09 -0.04 1.80 2.06 2f3iA4 ARG 124 HG2 -0.12 0.05 0.04 -0.04 1.67 1.61 2f3iA4 ARG 124 HG3 -0.03 -0.07 -0.36 -0.04 1.67 1.17 2f3iA4 ARG 124 HD2 -0.43 0.00 -0.04 -0.04 3.22 2.72 2f3iA4 ARG 124 HD3 -0.37 -0.00 -0.07 -0.04 3.22 2.73 2f3iA4 LEU 125 H 0.20 0.75 0.45 -0.55 8.37 9.23 2f3iA4 LEU 125 HA 0.08 0.20 1.05 -0.75 4.35 4.93 2f3iA4 LEU 125 HB2 0.05 0.10 0.09 -0.04 1.64 1.83 2f3iA4 LEU 125 HB3 0.10 -0.04 -0.22 -0.04 1.64 1.44 2f3iA4 LEU 125 HG 0.08 -0.08 -0.16 -0.04 1.64 1.43 2f3iA4 LEU 125 HD13 0.06 0.01 -0.23 -0.04 0.93 0.72 2f3iA4 LEU 125 HD23 0.16 -0.01 -0.32 -0.04 0.89 0.68 2f3iA4 GLN 126 H 0.03 0.70 0.48 -0.55 8.47 9.15 2f3iA4 GLN 126 HA 0.02 0.19 0.87 -0.75 4.36 4.69 2f3iA4 GLN 126 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 2f3iA4 GLN 126 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 2f3iA4 GLN 126 HG2 0.03 0.01 0.03 -0.04 2.40 2.42 2f3iA4 GLN 126 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.25 2f3iA4 GLN 126 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2f3iA4 GLN 126 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 2f3iA4 GLY 127 H 0.01 0.67 0.32 -0.55 8.43 8.88 2f3iA4 GLY 127 HA2 0.00 0.14 0.34 -0.51 4.01 3.99 2f3iA4 GLY 127 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 2f3iA4 ASP 128 H 0.01 0.23 0.08 -0.55 8.40 8.17 2f3iA4 ASP 128 HA 0.01 0.20 0.75 -0.75 4.63 4.84 2f3iA4 ASP 128 HB2 0.00 0.15 0.18 -0.04 2.71 3.00 2f3iA4 ASP 128 HB3 0.01 0.03 0.13 -0.04 2.70 2.82 2f3iA4 ALA 129 H 0.01 0.27 0.16 -0.55 8.40 8.29 2f3iA4 ALA 129 HA 0.03 0.07 0.29 -0.75 4.34 3.98 2f3iA4 ALA 129 HB3 -0.02 0.04 0.11 -0.04 1.41 1.51 2f3iA4 ASN 130 H 0.05 0.18 -0.08 -0.55 8.53 8.13 2f3iA4 ASN 130 HA 0.15 0.06 0.36 -0.75 4.76 4.57 2f3iA4 ASN 130 HB2 0.13 0.05 0.13 -0.04 2.88 3.15 2f3iA4 ASN 130 HB3 0.07 -0.00 0.08 -0.04 2.79 2.89 2f3iA4 ASN 130 HD21 0.17 0.02 -0.26 -0.04 7.03 6.93 2f3iA4 ASN 130 HD22 0.05 0.02 -0.14 -0.04 7.74 7.63 2f3iA4 ASN 131 H 0.09 0.27 -0.78 -0.55 8.53 7.56 2f3iA4 ASN 131 HA 0.25 0.14 0.72 -0.75 4.76 5.12 2f3iA4 ASN 131 HB2 0.04 -0.07 0.05 -0.04 2.88 2.86 2f3iA4 ASN 131 HB3 0.07 0.25 0.03 -0.04 2.79 3.10 2f3iA4 ASN 131 HD21 0.02 -0.13 -0.12 -0.04 7.03 6.76 2f3iA4 ASN 131 HD22 -0.04 0.04 -0.07 -0.04 7.74 7.63 2f3iA4 LEU 132 H 0.08 0.45 -0.09 -0.55 8.37 8.26 2f3iA4 LEU 132 HA -0.06 0.09 0.42 -0.75 4.35 4.05 2f3iA4 LEU 132 HB2 0.04 0.03 -0.11 -0.04 1.64 1.55 2f3iA4 LEU 132 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.61 2f3iA4 LEU 132 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 2f3iA4 LEU 132 HD13 0.03 -0.03 -0.33 -0.04 0.93 0.56 2f3iA4 LEU 132 HD23 0.06 -0.04 -0.37 -0.04 0.89 0.50 2f3iA4 HIS 133 H 0.14 0.14 -0.50 -0.55 8.41 7.64 2f3iA4 HIS 133 HA 0.04 0.01 0.14 -0.75 4.63 4.07 2f3iA4 HIS 133 HB2 -0.10 0.11 -0.39 -0.04 3.26 2.85 2f3iA4 HIS 133 HB3 -0.37 -0.01 -0.15 -0.04 3.20 2.63 2f3iA4 HIS 133 HD2 0.14 -0.02 -0.13 -0.04 6.97 6.92 2f3iA4 HIS 133 HE1 0.14 -0.03 0.05 -0.04 7.75 7.86 2f3iA4 GLY 134 H 0.01 0.02 -0.55 -0.55 8.43 7.36 2f3iA4 GLY 134 HA2 -0.14 -0.02 0.41 -0.51 4.01 3.75 2f3iA4 GLY 134 HA3 0.07 0.17 0.20 -0.51 4.01 3.94 2f3iA4 PHE 135 H -0.30 0.15 -0.01 -0.55 8.34 7.62 2f3iA4 PHE 135 HA -0.00 0.18 0.46 -0.75 4.62 4.51 2f3iA4 PHE 135 HB2 -0.01 0.07 0.03 -0.04 3.15 3.20 2f3iA4 PHE 135 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 2f3iA4 PHE 135 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.01 2f3iA4 PHE 135 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.25 2f3iA4 PHE 135 HZ -0.03 0.05 -0.06 -0.04 7.32 7.25 2f3iA4 GLU 136 H -0.48 -0.01 -0.53 -0.55 8.60 7.04 2f3iA4 GLU 136 HA -0.04 0.08 0.52 -0.75 4.29 4.09 2f3iA4 GLU 136 HB2 -0.23 -0.01 0.07 -0.04 2.09 1.88 2f3iA4 GLU 136 HB3 -0.10 -0.04 -0.02 -0.04 1.99 1.79 2f3iA4 GLU 136 HG2 -0.15 0.07 -0.02 -0.04 2.34 2.19 2f3iA4 GLU 136 HG3 -0.78 -0.04 -0.06 -0.04 2.34 1.42 2f3iA4 VAL 137 H 0.02 0.31 0.20 -0.55 8.24 8.22 2f3iA4 VAL 137 HA -0.03 0.09 0.24 -0.75 4.13 3.67 2f3iA4 VAL 137 HB -0.07 0.11 0.14 -0.04 2.12 2.26 2f3iA4 VAL 137 HG13 0.01 0.03 -0.01 -0.04 0.97 0.97 2f3iA4 VAL 137 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2f3iA4 ASP 138 H -0.03 -0.06 -0.77 -0.55 8.40 7.00 2f3iA4 ASP 138 HA -0.08 0.15 0.63 -0.75 4.63 4.58 2f3iA4 ASP 138 HB2 -0.03 0.05 -0.15 -0.04 2.71 2.53 2f3iA4 ASP 138 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 2f3iA4 SER 139 H -0.03 0.49 -0.06 -0.55 8.46 8.31 2f3iA4 SER 139 HA 0.14 0.14 1.01 -0.75 4.49 5.03 2f3iA4 SER 139 HB2 -0.05 0.05 0.24 -0.04 3.95 4.16 2f3iA4 SER 139 HB3 0.02 0.13 0.11 -0.04 3.93 4.14 2f3iA4 ARG 140 H 0.00 0.30 0.12 -0.55 8.46 8.33 2f3iA4 ARG 140 HA 0.01 0.30 0.50 -0.75 4.34 4.40 2f3iA4 ARG 140 HB2 0.09 0.03 0.07 -0.04 1.90 2.04 2f3iA4 ARG 140 HB3 0.16 -0.01 0.03 -0.04 1.80 1.93 2f3iA4 ARG 140 HG2 0.05 0.09 0.02 -0.04 1.67 1.79 2f3iA4 ARG 140 HG3 0.06 -0.04 -0.12 -0.04 1.67 1.53 2f3iA4 ARG 140 HD2 0.17 -0.01 -0.09 -0.04 3.22 3.26 2f3iA4 ARG 140 HD3 0.09 0.03 -0.12 -0.04 3.22 3.17 2f3iA4 VAL 141 H -0.10 -0.02 -1.03 -0.55 8.24 6.54 2f3iA4 VAL 141 HA -0.09 0.01 0.29 -0.75 4.13 3.59 2f3iA4 VAL 141 HB -0.24 0.05 0.01 -0.04 2.12 1.90 2f3iA4 VAL 141 HG13 -0.12 -0.06 -0.07 -0.04 0.97 0.67 2f3iA4 VAL 141 HG23 -0.60 -0.00 -0.23 -0.04 0.95 0.08 2f3iA4 TYR 142 H -0.18 0.40 -0.10 -0.55 8.29 7.86 2f3iA4 TYR 142 HA -0.21 0.11 0.67 -0.75 4.56 4.38 2f3iA4 TYR 142 HB2 -0.08 0.23 0.26 -0.04 3.06 3.42 2f3iA4 TYR 142 HB3 -0.12 -0.23 -0.02 -0.04 2.98 2.57 2f3iA4 TYR 142 HD2 0.08 0.10 0.06 -0.04 7.15 7.35 2f3iA4 TYR 142 HE2 0.15 0.02 0.03 -0.04 6.85 7.01 2f3iA4 LEU 143 H -0.26 0.65 0.31 -0.55 8.37 8.52 2f3iA4 LEU 143 HA -0.20 0.22 0.86 -0.75 4.35 4.48 2f3iA4 LEU 143 HB2 -0.27 0.18 -0.38 -0.04 1.64 1.13 2f3iA4 LEU 143 HB3 -0.32 -0.09 -0.13 -0.04 1.64 1.05 2f3iA4 LEU 143 HG -0.27 0.04 0.01 -0.04 1.64 1.38 2f3iA4 LEU 143 HD13 -0.86 -0.00 -0.19 -0.04 0.93 -0.16 2f3iA4 LEU 143 HD23 -0.27 -0.03 -0.30 -0.04 0.89 0.25 2f3iA4 LEU 144 H -0.17 0.66 0.37 -0.55 8.37 8.68 2f3iA4 LEU 144 HA -0.09 0.19 0.96 -0.75 4.35 4.66 2f3iA4 LEU 144 HB2 -0.15 -0.09 -0.27 -0.04 1.64 1.08 2f3iA4 LEU 144 HB3 -0.13 -0.13 -0.11 -0.04 1.64 1.24 2f3iA4 LEU 144 HG -0.04 0.06 0.08 -0.04 1.64 1.70 2f3iA4 LEU 144 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 2f3iA4 LEU 144 HD23 0.02 0.05 -0.10 -0.04 0.89 0.83 2f3iA4 MET 145 H 0.11 0.70 0.43 -0.55 8.47 9.17 2f3iA4 MET 145 HA -0.05 0.20 0.84 -0.75 4.52 4.76 2f3iA4 MET 145 HB2 0.24 0.09 0.19 -0.04 2.15 2.64 2f3iA4 MET 145 HB3 0.02 -0.01 -0.00 -0.04 2.03 2.00 2f3iA4 MET 145 HG2 0.32 -0.04 -0.06 -0.04 2.63 2.81 2f3iA4 MET 145 HG3 0.35 -0.03 -0.10 -0.04 2.56 2.75 2f3iA4 MET 145 HE3 0.08 -0.00 -0.15 -0.04 2.10 1.99 2f3iA4 LYS 146 H -0.27 0.72 0.38 -0.55 8.42 8.70 2f3iA4 LYS 146 HA -0.19 0.01 0.58 -0.75 4.32 3.97 2f3iA4 LYS 146 HB2 -0.06 -0.04 -0.18 -0.04 1.87 1.55 2f3iA4 LYS 146 HB3 -0.16 0.03 -0.11 -0.04 1.79 1.51 2f3iA4 LYS 146 HG2 -0.17 0.21 -0.04 -0.04 1.46 1.41 2f3iA4 LYS 146 HG3 -0.11 -0.08 0.03 -0.04 1.46 1.26 2f3iA4 LYS 146 HD2 -0.06 0.04 -0.25 -0.04 1.69 1.38 2f3iA4 LYS 146 HD3 -0.07 -0.03 -0.13 -0.04 1.68 1.41 2f3iA4 LYS 146 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.78 2f3iA4 LYS 146 HE3 -0.07 -0.04 -0.06 -0.04 2.99 2.78 2f3iA4 LYS 147 H -0.41 0.12 0.14 -0.55 8.42 7.71 2f3iA4 LYS 147 HA -0.92 0.02 0.65 -0.75 4.32 3.32 2f3iA4 LYS 147 HB2 -0.06 0.03 0.16 -0.04 1.87 1.97 2f3iA4 LYS 147 HB3 -0.05 -0.01 0.17 -0.04 1.79 1.86 2f3iA4 LYS 147 HG2 -0.11 -0.08 0.07 -0.04 1.46 1.30 2f3iA4 LYS 147 HG3 -0.10 0.16 -0.20 -0.04 1.46 1.28 2f3iA4 LYS 147 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2f3iA4 LYS 147 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2f3iA4 LYS 147 HE2 -0.01 0.20 0.03 -0.04 2.99 3.16 2f3iA4 LYS 147 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2f3iA4 LEU 148 H -0.07 0.13 0.11 -0.55 8.37 7.99 2f3iA4 LEU 148 HA -0.04 0.11 0.52 -0.75 4.35 4.20 2f3iA4 LEU 148 HB2 0.09 -0.08 0.07 -0.04 1.64 1.69 2f3iA4 LEU 148 HB3 0.07 0.06 -0.04 -0.04 1.64 1.69 2f3iA4 LEU 148 HG 0.09 0.04 -0.08 -0.04 1.64 1.65 2f3iA4 LEU 148 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 2f3iA4 LEU 148 HD23 0.12 0.04 -0.01 -0.04 0.89 1.00 2f3iA4 ALA 149 H 0.08 0.10 -0.00 -0.55 8.40 8.03 2f3iA4 ALA 149 HA 0.03 0.16 0.56 -0.75 4.34 4.34 2f3iA4 ALA 149 HB3 0.02 0.03 -0.03 -0.04 1.41 1.40 2f3iA4 PHE 150 H 0.14 0.26 -0.11 -0.55 8.34 8.09 2f3iA4 PHE 150 HA 0.01 0.23 0.53 -0.75 4.62 4.63 2f3iA4 PHE 150 HB2 0.02 0.04 -0.25 -0.04 3.15 2.91 2f3iA4 PHE 150 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 2f3iA4 PHE 150 HD2 0.02 0.03 0.03 -0.04 7.28 7.31 2f3iA4 PHE 150 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2f3iA4 PHE 150 HZ 0.01 0.01 0.01 -0.04 7.32 7.30