============================================================================= 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 -5.924 6.331 7.596 -99.200 -91.000 PHE 10 1.000 -9.883 11.319 7.189 -99.200 -91.000 PHE 22 1.000 -7.192 26.115 -11.748 -99.200 -91.000 HIS 29 0.900 -11.822 21.090 10.647 -99.200 -91.000 PHE 35 1.000 -8.511 4.740 12.929 -99.200 -91.000 TYR 48 0.840 -17.240 19.384 -0.402 -99.200 -91.000 PHE 56 1.000 -14.299 14.573 1.151 -99.200 -91.000 TYR 65 0.840 -4.379 0.637 -11.615 -99.200 -91.000 TYR 75 0.840 -12.676 1.708 -15.123 -99.200 -91.000 PHE 88 1.000 -16.201 3.148 -7.045 -99.200 -91.000 TYR 90 0.840 -8.600 13.475 -6.802 -99.200 -91.000 TYR 93 0.840 2.105 7.818 -7.403 -99.200 -91.000 TYR 97 0.840 7.571 19.219 2.253 -99.200 -91.000 TYR 115 0.840 1.645 21.965 8.061 -99.200 -91.000 TYR 118 0.840 -3.441 15.777 -2.482 -99.200 -91.000 HIS 133 0.900 -3.554 4.455 11.381 -99.200 -91.000 PHE 135 1.000 5.274 6.028 14.673 -99.200 -91.000 TYR 142 0.840 4.754 5.912 -2.184 -99.200 -91.000 PHE 150 1.000 -19.509 3.517 6.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3iA16 MET 1 HA -0.15 -0.20 0.25 -0.75 4.52 3.67 2f3iA16 MET 1 HB2 -0.08 0.00 0.07 -0.04 2.15 2.10 2f3iA16 MET 1 HB3 -0.08 0.10 -0.04 -0.04 2.03 1.96 2f3iA16 MET 1 HG2 -0.08 0.00 0.04 -0.04 2.63 2.55 2f3iA16 MET 1 HG3 -0.06 0.03 0.00 -0.04 2.56 2.49 2f3iA16 MET 1 HE3 -0.06 0.07 -0.15 -0.04 2.10 1.92 2f3iA16 ALA 2 H -0.18 -0.08 0.11 -0.55 8.40 7.71 2f3iA16 ALA 2 HA -0.23 0.17 0.58 -0.75 4.34 4.10 2f3iA16 ALA 2 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.25 2f3iA16 GLY 3 H -0.04 0.35 0.02 -0.55 8.43 8.22 2f3iA16 GLY 3 HA2 -0.02 0.01 0.45 -0.51 4.01 3.93 2f3iA16 GLY 3 HA3 -0.02 0.14 0.23 -0.51 4.01 3.85 2f3iA16 ILE 4 H 0.01 0.14 0.12 -0.55 8.25 7.97 2f3iA16 ILE 4 HA 0.02 0.08 0.76 -0.75 4.18 4.28 2f3iA16 ILE 4 HB 0.01 -0.05 0.16 -0.04 1.89 1.96 2f3iA16 ILE 4 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 2f3iA16 ILE 4 HG13 0.02 0.05 -0.20 -0.04 1.21 1.04 2f3iA16 ILE 4 HG23 0.02 0.01 0.10 -0.04 0.93 1.01 2f3iA16 ILE 4 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.84 2f3iA16 LEU 5 H 0.05 0.47 0.48 -0.55 8.37 8.82 2f3iA16 LEU 5 HA 0.08 0.11 0.84 -0.75 4.35 4.62 2f3iA16 LEU 5 HB2 0.06 0.00 -0.25 -0.04 1.64 1.40 2f3iA16 LEU 5 HB3 0.09 0.05 0.12 -0.04 1.64 1.85 2f3iA16 LEU 5 HG 0.08 -0.03 0.09 -0.04 1.64 1.73 2f3iA16 LEU 5 HD13 0.07 -0.03 0.01 -0.04 0.93 0.94 2f3iA16 LEU 5 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 2f3iA16 PHE 6 H 0.10 0.37 0.41 -0.55 8.34 8.66 2f3iA16 PHE 6 HA -0.18 0.09 0.53 -0.75 4.62 4.31 2f3iA16 PHE 6 HB2 -0.13 0.19 -0.05 -0.04 3.15 3.12 2f3iA16 PHE 6 HB3 -0.06 -0.05 -0.07 -0.04 3.06 2.84 2f3iA16 PHE 6 HD2 -0.62 0.00 -0.14 -0.04 7.28 6.48 2f3iA16 PHE 6 HE2 -0.19 -0.03 -0.12 -0.04 7.38 7.00 2f3iA16 PHE 6 HZ 0.24 -0.10 -0.11 -0.04 7.32 7.31 2f3iA16 GLU 7 H -1.01 0.28 0.14 -0.55 8.60 7.47 2f3iA16 GLU 7 HA -0.44 0.27 0.65 -0.75 4.29 4.01 2f3iA16 GLU 7 HB2 -0.14 0.03 0.02 -0.04 2.09 1.95 2f3iA16 GLU 7 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2f3iA16 GLU 7 HG2 -0.14 -0.04 -0.25 -0.04 2.34 1.87 2f3iA16 GLU 7 HG3 -0.12 0.06 -0.04 -0.04 2.34 2.21 2f3iA16 ASP 8 H -0.25 0.74 0.31 -0.55 8.40 8.65 2f3iA16 ASP 8 HA -0.09 0.07 0.38 -0.75 4.63 4.24 2f3iA16 ASP 8 HB2 0.06 0.12 0.06 -0.04 2.71 2.91 2f3iA16 ASP 8 HB3 0.20 -0.00 0.02 -0.04 2.70 2.87 2f3iA16 ILE 9 H -0.00 0.09 0.25 -0.55 8.25 8.04 2f3iA16 ILE 9 HA 0.13 0.28 1.06 -0.75 4.18 4.89 2f3iA16 ILE 9 HB 0.11 -0.08 0.19 -0.04 1.89 2.07 2f3iA16 ILE 9 HG12 -0.21 -0.00 0.06 -0.04 1.49 1.29 2f3iA16 ILE 9 HG13 -0.10 0.08 0.12 -0.04 1.21 1.27 2f3iA16 ILE 9 HG23 0.13 0.03 0.02 -0.04 0.93 1.07 2f3iA16 ILE 9 HD13 -0.25 0.00 0.01 -0.04 0.88 0.60 2f3iA16 PHE 10 H 0.31 0.68 0.38 -0.55 8.34 9.16 2f3iA16 PHE 10 HA 0.13 0.20 0.90 -0.75 4.62 5.10 2f3iA16 PHE 10 HB2 0.22 -0.05 -0.09 -0.04 3.15 3.20 2f3iA16 PHE 10 HB3 0.19 0.01 -0.13 -0.04 3.06 3.10 2f3iA16 PHE 10 HD2 0.12 -0.00 -0.45 -0.04 7.28 6.90 2f3iA16 PHE 10 HE2 0.26 0.03 -0.19 -0.04 7.38 7.44 2f3iA16 PHE 10 HZ 0.16 0.03 -0.11 -0.04 7.32 7.35 2f3iA16 ASP 11 H 0.18 0.61 0.31 -0.55 8.40 8.96 2f3iA16 ASP 11 HA 0.08 0.12 0.96 -0.75 4.63 5.03 2f3iA16 ASP 11 HB2 0.03 -0.05 -0.11 -0.04 2.71 2.54 2f3iA16 ASP 11 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 2f3iA16 VAL 12 H 0.07 0.33 0.32 -0.55 8.24 8.42 2f3iA16 VAL 12 HA 0.16 0.04 0.69 -0.75 4.13 4.26 2f3iA16 VAL 12 HB 0.25 0.02 0.19 -0.04 2.12 2.54 2f3iA16 VAL 12 HG13 0.09 -0.00 0.12 -0.04 0.97 1.13 2f3iA16 VAL 12 HG23 0.25 -0.00 0.05 -0.04 0.95 1.20 2f3iA16 LYS 13 H -0.04 0.63 0.57 -0.55 8.42 9.03 2f3iA16 LYS 13 HA -0.05 0.14 0.80 -0.75 4.32 4.45 2f3iA16 LYS 13 HB2 -1.01 -0.02 -0.18 -0.04 1.87 0.62 2f3iA16 LYS 13 HB3 -0.32 -0.03 -0.00 -0.04 1.79 1.40 2f3iA16 LYS 13 HG2 -0.17 0.01 -0.29 -0.04 1.46 0.97 2f3iA16 LYS 13 HG3 -0.34 0.00 -0.24 -0.04 1.46 0.84 2f3iA16 LYS 13 HD2 -0.05 0.13 -0.05 -0.04 1.69 1.68 2f3iA16 LYS 13 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.46 2f3iA16 LYS 13 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2f3iA16 LYS 13 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2f3iA16 ASP 14 H 0.03 0.42 0.45 -0.55 8.40 8.76 2f3iA16 ASP 14 HA 0.07 0.15 0.43 -0.75 4.63 4.54 2f3iA16 ASP 14 HB2 0.17 0.10 -0.13 -0.04 2.71 2.81 2f3iA16 ASP 14 HB3 0.18 -0.07 -0.09 -0.04 2.70 2.67 2f3iA16 ILE 15 H 0.06 0.32 0.21 -0.55 8.25 8.28 2f3iA16 ILE 15 HA 0.03 0.14 0.90 -0.75 4.18 4.48 2f3iA16 ILE 15 HB 0.00 0.01 0.09 -0.04 1.89 1.95 2f3iA16 ILE 15 HG12 -0.08 0.06 -0.07 -0.04 1.49 1.36 2f3iA16 ILE 15 HG13 0.08 0.03 -0.20 -0.04 1.21 1.08 2f3iA16 ILE 15 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.70 2f3iA16 ILE 15 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.77 2f3iA16 ASP 16 H 0.00 0.75 0.17 -0.55 8.40 8.77 2f3iA16 ASP 16 HA 0.01 0.18 0.84 -0.75 4.63 4.90 2f3iA16 ASP 16 HB2 0.03 0.05 -0.28 -0.04 2.71 2.47 2f3iA16 ASP 16 HB3 0.03 -0.00 -0.06 -0.04 2.70 2.62 2f3iA16 PRO 17 HA -0.02 0.07 0.46 -0.51 4.44 4.44 2f3iA16 PRO 17 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 2f3iA16 PRO 17 HB3 -0.02 0.09 0.17 -0.04 2.02 2.23 2f3iA16 PRO 17 HG2 -0.01 0.06 0.05 -0.04 2.03 2.08 2f3iA16 PRO 17 HG3 -0.03 0.06 0.01 -0.04 2.03 2.02 2f3iA16 PRO 17 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 2f3iA16 PRO 17 HD3 -0.01 0.18 -0.08 -0.04 3.65 3.70 2f3iA16 GLU 18 H -0.00 0.29 -0.87 -0.55 8.60 7.47 2f3iA16 GLU 18 HA -0.01 0.11 0.61 -0.75 4.29 4.25 2f3iA16 GLU 18 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 2f3iA16 GLU 18 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 2f3iA16 GLU 18 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.16 2f3iA16 GLU 18 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 2f3iA16 GLY 19 H -0.01 0.52 -0.45 -0.55 8.43 7.94 2f3iA16 GLY 19 HA2 -0.02 0.09 0.39 -0.51 4.01 3.97 2f3iA16 GLY 19 HA3 -0.00 0.00 0.16 -0.51 4.01 3.66 2f3iA16 LYS 20 H -0.02 0.14 0.06 -0.55 8.42 8.04 2f3iA16 LYS 20 HA -0.00 0.42 0.58 -0.75 4.32 4.56 2f3iA16 LYS 20 HB2 -0.03 -0.04 0.17 -0.04 1.87 1.93 2f3iA16 LYS 20 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 2f3iA16 LYS 20 HG2 -0.01 0.02 0.21 -0.04 1.46 1.63 2f3iA16 LYS 20 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 2f3iA16 LYS 20 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 2f3iA16 LYS 20 HD3 -0.01 -0.05 0.17 -0.04 1.68 1.75 2f3iA16 LYS 20 HE2 0.01 -0.14 0.12 -0.04 2.99 2.94 2f3iA16 LYS 20 HE3 0.02 0.17 0.18 -0.04 2.99 3.31 2f3iA16 LYS 21 H -0.04 0.62 -0.01 -0.55 8.42 8.45 2f3iA16 LYS 21 HA -0.22 0.05 0.49 -0.75 4.32 3.89 2f3iA16 LYS 21 HB2 -0.07 0.04 0.05 -0.04 1.87 1.84 2f3iA16 LYS 21 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 2f3iA16 LYS 21 HG2 -0.05 0.05 -0.02 -0.04 1.46 1.40 2f3iA16 LYS 21 HG3 -0.48 -0.03 -0.10 -0.04 1.46 0.81 2f3iA16 LYS 21 HD2 -0.17 -0.02 0.02 -0.04 1.69 1.48 2f3iA16 LYS 21 HD3 -0.29 0.00 0.09 -0.04 1.68 1.44 2f3iA16 LYS 21 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2f3iA16 LYS 21 HE3 -0.06 0.06 0.00 -0.04 2.99 2.94 2f3iA16 PHE 22 H 0.04 0.30 -0.05 -0.55 8.34 8.08 2f3iA16 PHE 22 HA -0.01 0.19 0.41 -0.75 4.62 4.46 2f3iA16 PHE 22 HB2 -0.00 -0.05 -0.10 -0.04 3.15 2.96 2f3iA16 PHE 22 HB3 -0.00 -0.09 0.09 -0.04 3.06 3.01 2f3iA16 PHE 22 HD2 -0.01 -0.05 -0.06 -0.04 7.28 7.12 2f3iA16 PHE 22 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 2f3iA16 PHE 22 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2f3iA16 ASP 23 H 0.17 0.18 0.12 -0.55 8.40 8.32 2f3iA16 ASP 23 HA 0.04 0.15 0.45 -0.75 4.63 4.52 2f3iA16 ASP 23 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 2f3iA16 ASP 23 HB3 0.06 -0.03 0.13 -0.04 2.70 2.81 2f3iA16 ARG 24 H 0.10 0.02 -0.21 -0.55 8.46 7.81 2f3iA16 ARG 24 HA 0.02 0.19 0.53 -0.75 4.34 4.33 2f3iA16 ARG 24 HB2 0.01 -0.16 0.19 -0.04 1.90 1.91 2f3iA16 ARG 24 HB3 0.01 0.06 0.05 -0.04 1.80 1.89 2f3iA16 ARG 24 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2f3iA16 ARG 24 HG3 0.02 0.01 -0.16 -0.04 1.67 1.50 2f3iA16 ARG 24 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 2f3iA16 ARG 24 HD3 -0.04 0.05 0.01 -0.04 3.22 3.20 2f3iA16 VAL 25 H 0.08 0.55 -0.51 -0.55 8.24 7.80 2f3iA16 VAL 25 HA 0.04 0.20 0.94 -0.75 4.13 4.56 2f3iA16 VAL 25 HB 0.11 -0.21 0.12 -0.04 2.12 2.11 2f3iA16 VAL 25 HG13 0.05 0.05 -0.15 -0.04 0.97 0.88 2f3iA16 VAL 25 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.79 2f3iA16 SER 26 H 0.00 0.65 0.28 -0.55 8.46 8.85 2f3iA16 SER 26 HA -0.01 0.05 0.47 -0.75 4.49 4.25 2f3iA16 SER 26 HB2 -0.07 0.00 -0.17 -0.04 3.95 3.67 2f3iA16 SER 26 HB3 -0.04 -0.02 -0.14 -0.04 3.93 3.69 2f3iA16 ARG 27 H -0.00 0.45 0.20 -0.55 8.46 8.55 2f3iA16 ARG 27 HA 0.02 0.20 1.11 -0.75 4.34 4.91 2f3iA16 ARG 27 HB2 0.01 -0.02 0.06 -0.04 1.90 1.92 2f3iA16 ARG 27 HB3 0.02 0.06 0.15 -0.04 1.80 1.99 2f3iA16 ARG 27 HG2 0.04 -0.01 -0.05 -0.04 1.67 1.60 2f3iA16 ARG 27 HG3 0.03 0.08 0.09 -0.04 1.67 1.83 2f3iA16 ARG 27 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2f3iA16 ARG 27 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2f3iA16 LEU 28 H 0.05 0.75 0.46 -0.55 8.37 9.09 2f3iA16 LEU 28 HA 0.08 0.13 0.84 -0.75 4.35 4.64 2f3iA16 LEU 28 HB2 0.06 -0.02 -0.08 -0.04 1.64 1.56 2f3iA16 LEU 28 HB3 0.15 0.01 -0.04 -0.04 1.64 1.72 2f3iA16 LEU 28 HG 0.20 -0.01 -0.17 -0.04 1.64 1.62 2f3iA16 LEU 28 HD13 -0.07 0.03 0.01 -0.04 0.93 0.86 2f3iA16 LEU 28 HD23 0.00 -0.00 -0.47 -0.04 0.89 0.39 2f3iA16 HIS 29 H 0.16 0.66 0.36 -0.55 8.41 9.05 2f3iA16 HIS 29 HA 0.05 0.23 1.00 -0.75 4.63 5.16 2f3iA16 HIS 29 HB2 0.04 0.01 -0.01 -0.04 3.26 3.26 2f3iA16 HIS 29 HB3 0.06 -0.09 0.10 -0.04 3.20 3.23 2f3iA16 HIS 29 HD2 0.04 0.01 -0.15 -0.04 6.97 6.82 2f3iA16 HIS 29 HE1 0.05 -0.04 0.05 -0.04 7.75 7.78 2f3iA16 CYS 30 H 0.23 0.81 0.36 -0.55 8.50 9.35 2f3iA16 CYS 30 HA -0.01 0.13 0.90 -0.75 4.58 4.86 2f3iA16 CYS 30 HB2 0.20 -0.03 -0.18 -0.04 2.97 2.91 2f3iA16 CYS 30 HB3 0.31 -0.01 -0.11 -0.04 2.97 3.13 2f3iA16 GLU 31 H 0.14 0.56 0.33 -0.55 8.60 9.08 2f3iA16 GLU 31 HA 0.14 0.26 0.89 -0.75 4.29 4.82 2f3iA16 GLU 31 HB2 0.01 0.00 -0.13 -0.04 2.09 1.93 2f3iA16 GLU 31 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 2f3iA16 GLU 31 HG2 -0.01 0.16 -0.21 -0.04 2.34 2.23 2f3iA16 GLU 31 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 2f3iA16 SER 32 H -0.06 0.44 0.20 -0.55 8.46 8.50 2f3iA16 SER 32 HA -1.47 0.16 0.69 -0.75 4.49 3.12 2f3iA16 SER 32 HB2 -0.12 -0.02 0.11 -0.04 3.95 3.87 2f3iA16 SER 32 HB3 -0.35 0.11 0.14 -0.04 3.93 3.79 2f3iA16 GLU 33 H -0.31 0.71 0.33 -0.55 8.60 8.79 2f3iA16 GLU 33 HA -0.06 0.12 0.25 -0.75 4.29 3.84 2f3iA16 GLU 33 HB2 -0.01 -0.02 -0.12 -0.04 2.09 1.90 2f3iA16 GLU 33 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 2f3iA16 GLU 33 HG2 0.11 -0.03 -0.02 -0.04 2.34 2.36 2f3iA16 GLU 33 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2f3iA16 SER 34 H -0.10 -0.00 -0.07 -0.55 8.46 7.74 2f3iA16 SER 34 HA -0.17 0.24 0.67 -0.75 4.49 4.47 2f3iA16 SER 34 HB2 -0.48 -0.01 0.07 -0.04 3.95 3.50 2f3iA16 SER 34 HB3 -0.38 0.05 0.14 -0.04 3.93 3.71 2f3iA16 PHE 35 H 0.05 0.01 -0.26 -0.55 8.34 7.59 2f3iA16 PHE 35 HA 0.03 0.24 0.88 -0.75 4.62 5.02 2f3iA16 PHE 35 HB2 0.06 -0.13 0.19 -0.04 3.15 3.23 2f3iA16 PHE 35 HB3 0.09 0.01 0.15 -0.04 3.06 3.28 2f3iA16 PHE 35 HD2 0.12 -0.06 0.01 -0.04 7.28 7.30 2f3iA16 PHE 35 HE2 0.06 0.06 0.03 -0.04 7.38 7.48 2f3iA16 PHE 35 HZ 0.08 0.02 0.02 -0.04 7.32 7.40 2f3iA16 LYS 36 H 0.22 -0.09 0.23 -0.55 8.42 8.23 2f3iA16 LYS 36 HA 0.07 0.19 0.58 -0.75 4.32 4.40 2f3iA16 LYS 36 HB2 0.06 0.00 0.15 -0.04 1.87 2.04 2f3iA16 LYS 36 HB3 0.09 0.20 -0.22 -0.04 1.79 1.81 2f3iA16 LYS 36 HG2 0.14 -0.05 -0.10 -0.04 1.46 1.41 2f3iA16 LYS 36 HG3 0.06 -0.06 -0.16 -0.04 1.46 1.27 2f3iA16 LYS 36 HD2 0.05 -0.15 0.03 -0.04 1.69 1.58 2f3iA16 LYS 36 HD3 0.05 0.04 0.00 -0.04 1.68 1.73 2f3iA16 LYS 36 HE2 0.08 0.12 -0.07 -0.04 2.99 3.08 2f3iA16 LYS 36 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.02 2f3iA16 MET 37 H 0.10 -0.12 0.25 -0.55 8.47 8.16 2f3iA16 MET 37 HA 0.06 0.19 0.65 -0.75 4.52 4.67 2f3iA16 MET 37 HB2 0.18 -0.12 0.11 -0.04 2.15 2.27 2f3iA16 MET 37 HB3 0.11 0.17 -0.03 -0.04 2.03 2.24 2f3iA16 MET 37 HG2 -0.02 0.12 -0.16 -0.04 2.63 2.53 2f3iA16 MET 37 HG3 0.01 -0.06 -0.12 -0.04 2.56 2.35 2f3iA16 MET 37 HE3 0.04 0.04 0.02 -0.04 2.10 2.16 2f3iA16 ASP 38 H 0.07 0.64 0.48 -0.55 8.40 9.05 2f3iA16 ASP 38 HA 0.17 0.15 0.84 -0.75 4.63 5.04 2f3iA16 ASP 38 HB2 0.08 0.02 0.15 -0.04 2.71 2.92 2f3iA16 ASP 38 HB3 0.04 -0.06 0.23 -0.04 2.70 2.87 2f3iA16 LEU 39 H 0.26 0.63 0.38 -0.55 8.37 9.09 2f3iA16 LEU 39 HA 0.05 0.25 0.98 -0.75 4.35 4.88 2f3iA16 LEU 39 HB2 0.23 -0.02 -0.24 -0.04 1.64 1.57 2f3iA16 LEU 39 HB3 0.22 -0.08 -0.17 -0.04 1.64 1.57 2f3iA16 LEU 39 HG -0.03 0.02 -0.34 -0.04 1.64 1.25 2f3iA16 LEU 39 HD13 -0.13 0.04 -0.06 -0.04 0.93 0.74 2f3iA16 LEU 39 HD23 -0.40 -0.02 -0.22 -0.04 0.89 0.20 2f3iA16 ILE 40 H 0.01 0.76 0.46 -0.55 8.25 8.92 2f3iA16 ILE 40 HA 0.10 0.23 0.93 -0.75 4.18 4.68 2f3iA16 ILE 40 HB -0.03 -0.05 0.14 -0.04 1.89 1.91 2f3iA16 ILE 40 HG12 -0.04 -0.06 -0.26 -0.04 1.49 1.09 2f3iA16 ILE 40 HG13 -0.07 -0.02 -0.04 -0.04 1.21 1.03 2f3iA16 ILE 40 HG23 0.02 0.02 0.02 -0.04 0.93 0.95 2f3iA16 ILE 40 HD13 -0.15 0.02 0.06 -0.04 0.88 0.77 2f3iA16 LEU 41 H 0.05 0.66 0.36 -0.55 8.37 8.89 2f3iA16 LEU 41 HA 0.05 0.09 0.54 -0.75 4.35 4.28 2f3iA16 LEU 41 HB2 0.04 0.15 0.13 -0.04 1.64 1.93 2f3iA16 LEU 41 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.52 2f3iA16 LEU 41 HG -0.02 -0.01 -0.27 -0.04 1.64 1.31 2f3iA16 LEU 41 HD13 -0.22 0.00 -0.20 -0.04 0.93 0.47 2f3iA16 LEU 41 HD23 -0.02 0.02 -0.37 -0.04 0.89 0.47 2f3iA16 ASP 42 H 0.07 0.71 0.23 -0.55 8.40 8.87 2f3iA16 ASP 42 HA 0.03 0.25 1.03 -0.75 4.63 5.18 2f3iA16 ASP 42 HB2 0.03 -0.02 -0.02 -0.04 2.71 2.67 2f3iA16 ASP 42 HB3 0.04 -0.09 0.21 -0.04 2.70 2.82 2f3iA16 VAL 43 H 0.02 0.66 0.30 -0.55 8.24 8.67 2f3iA16 VAL 43 HA 0.01 0.10 0.77 -0.75 4.13 4.26 2f3iA16 VAL 43 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 2f3iA16 VAL 43 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 2f3iA16 VAL 43 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 2f3iA16 ASN 44 H 0.03 0.12 0.16 -0.55 8.53 8.29 2f3iA16 ASN 44 HA 0.04 0.26 0.72 -0.75 4.76 5.02 2f3iA16 ASN 44 HB2 0.04 0.04 0.13 -0.04 2.88 3.04 2f3iA16 ASN 44 HB3 -0.01 0.01 0.12 -0.04 2.79 2.86 2f3iA16 ASN 44 HD21 -0.02 0.06 -0.03 -0.04 7.03 6.99 2f3iA16 ASN 44 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2f3iA16 ILE 45 H 0.02 0.75 0.37 -0.55 8.25 8.84 2f3iA16 ILE 45 HA 0.17 0.15 0.75 -0.75 4.18 4.50 2f3iA16 ILE 45 HB -0.29 0.00 0.05 -0.04 1.89 1.61 2f3iA16 ILE 45 HG12 -0.11 0.00 -0.17 -0.04 1.49 1.17 2f3iA16 ILE 45 HG13 -0.03 0.05 -0.37 -0.04 1.21 0.82 2f3iA16 ILE 45 HG23 -0.20 0.03 -0.23 -0.04 0.93 0.48 2f3iA16 ILE 45 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.66 2f3iA16 GLN 46 H 0.04 0.10 0.09 -0.55 8.47 8.15 2f3iA16 GLN 46 HA 0.04 0.17 0.50 -0.75 4.36 4.32 2f3iA16 GLN 46 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 2f3iA16 GLN 46 HB3 0.01 0.07 -0.04 -0.04 2.02 2.03 2f3iA16 GLN 46 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 2f3iA16 GLN 46 HG3 0.01 -0.07 0.06 -0.04 2.39 2.35 2f3iA16 GLN 46 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2f3iA16 GLN 46 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.63 2f3iA16 ILE 47 H 0.08 -0.06 -0.51 -0.55 8.25 7.21 2f3iA16 ILE 47 HA 0.00 0.03 0.30 -0.75 4.18 3.76 2f3iA16 ILE 47 HB 0.23 0.06 -0.13 -0.04 1.89 2.00 2f3iA16 ILE 47 HG12 -0.09 -0.04 -0.09 -0.04 1.49 1.23 2f3iA16 ILE 47 HG13 0.02 -0.14 -0.23 -0.04 1.21 0.82 2f3iA16 ILE 47 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2f3iA16 ILE 47 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.65 2f3iA16 TYR 48 H 0.33 0.33 -0.54 -0.55 8.29 7.86 2f3iA16 TYR 48 HA -0.04 0.00 0.22 -0.75 4.56 3.99 2f3iA16 TYR 48 HB2 0.02 0.16 0.03 -0.04 3.06 3.22 2f3iA16 TYR 48 HB3 0.00 0.12 -0.17 -0.04 2.98 2.89 2f3iA16 TYR 48 HD2 0.05 0.03 -0.12 -0.04 7.15 7.08 2f3iA16 TYR 48 HE2 0.17 -0.01 -0.11 -0.04 6.85 6.86 2f3iA16 PRO 49 HA 0.00 0.13 0.49 -0.51 4.44 4.55 2f3iA16 PRO 49 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 2f3iA16 PRO 49 HB3 -0.05 0.03 0.15 -0.04 2.02 2.12 2f3iA16 PRO 49 HG2 -0.06 0.04 0.19 -0.04 2.03 2.16 2f3iA16 PRO 49 HG3 -0.11 -0.02 0.16 -0.04 2.03 2.01 2f3iA16 PRO 49 HD2 -0.16 0.18 0.34 -0.04 3.68 3.99 2f3iA16 PRO 49 HD3 -0.17 0.19 0.30 -0.04 3.65 3.94 2f3iA16 VAL 50 H 0.06 0.35 0.01 -0.55 8.24 8.11 2f3iA16 VAL 50 HA 0.04 0.15 0.60 -0.75 4.13 4.16 2f3iA16 VAL 50 HB 0.03 -0.14 0.08 -0.04 2.12 2.05 2f3iA16 VAL 50 HG13 0.01 0.02 -0.10 -0.04 0.97 0.87 2f3iA16 VAL 50 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 2f3iA16 ASP 51 H 0.04 0.18 0.10 -0.55 8.40 8.17 2f3iA16 ASP 51 HA 0.05 0.11 0.34 -0.75 4.63 4.38 2f3iA16 ASP 51 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2f3iA16 ASP 51 HB3 0.02 -0.03 0.07 -0.04 2.70 2.73 2f3iA16 LEU 52 H 0.05 -0.01 -0.32 -0.55 8.37 7.54 2f3iA16 LEU 52 HA 0.05 0.04 0.30 -0.75 4.35 3.98 2f3iA16 LEU 52 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2f3iA16 LEU 52 HB3 0.03 0.01 -0.01 -0.04 1.64 1.64 2f3iA16 LEU 52 HG 0.02 0.03 -0.18 -0.04 1.64 1.48 2f3iA16 LEU 52 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2f3iA16 LEU 52 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2f3iA16 GLY 53 H 0.12 0.31 -0.25 -0.55 8.43 8.07 2f3iA16 GLY 53 HA2 0.27 0.05 0.23 -0.51 4.01 4.05 2f3iA16 GLY 53 HA3 0.06 0.08 0.47 -0.51 4.01 4.11 2f3iA16 ASP 54 H -0.16 0.28 0.25 -0.55 8.40 8.22 2f3iA16 ASP 54 HA -0.37 0.11 0.55 -0.75 4.63 4.17 2f3iA16 ASP 54 HB2 -1.06 0.07 -0.14 -0.04 2.71 1.53 2f3iA16 ASP 54 HB3 -1.50 -0.04 -0.10 -0.04 2.70 1.02 2f3iA16 LYS 55 H -0.65 0.31 0.25 -0.55 8.42 7.77 2f3iA16 LYS 55 HA -0.40 0.16 0.92 -0.75 4.32 4.25 2f3iA16 LYS 55 HB2 -0.19 -0.04 0.07 -0.04 1.87 1.67 2f3iA16 LYS 55 HB3 -0.09 0.07 0.20 -0.04 1.79 1.93 2f3iA16 LYS 55 HG2 -0.07 0.02 0.09 -0.04 1.46 1.45 2f3iA16 LYS 55 HG3 -0.16 -0.09 -0.37 -0.04 1.46 0.80 2f3iA16 LYS 55 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 2f3iA16 LYS 55 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2f3iA16 LYS 55 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 2f3iA16 LYS 55 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 2f3iA16 PHE 56 H 0.05 0.61 0.41 -0.55 8.34 8.86 2f3iA16 PHE 56 HA -0.04 0.23 0.85 -0.75 4.62 4.91 2f3iA16 PHE 56 HB2 0.08 -0.08 -0.14 -0.04 3.15 2.98 2f3iA16 PHE 56 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.01 2f3iA16 PHE 56 HD2 -0.00 0.02 -0.24 -0.04 7.28 7.01 2f3iA16 PHE 56 HE2 -0.05 0.00 -0.23 -0.04 7.38 7.07 2f3iA16 PHE 56 HZ -0.13 0.01 -0.21 -0.04 7.32 6.95 2f3iA16 ARG 57 H 0.15 0.58 0.19 -0.55 8.46 8.82 2f3iA16 ARG 57 HA 0.14 0.11 0.85 -0.75 4.34 4.69 2f3iA16 ARG 57 HB2 -0.03 -0.11 -0.20 -0.04 1.90 1.52 2f3iA16 ARG 57 HB3 0.02 0.20 -0.21 -0.04 1.80 1.76 2f3iA16 ARG 57 HG2 0.00 -0.03 -0.27 -0.04 1.67 1.34 2f3iA16 ARG 57 HG3 -0.04 -0.06 -0.18 -0.04 1.67 1.36 2f3iA16 ARG 57 HD2 -0.12 -0.12 -0.03 -0.04 3.22 2.91 2f3iA16 ARG 57 HD3 -0.02 0.27 -0.07 -0.04 3.22 3.36 2f3iA16 LEU 58 H 0.25 0.60 0.26 -0.55 8.37 8.93 2f3iA16 LEU 58 HA 0.05 0.22 0.92 -0.75 4.35 4.79 2f3iA16 LEU 58 HB2 -0.17 -0.06 -0.02 -0.04 1.64 1.36 2f3iA16 LEU 58 HB3 0.22 -0.02 0.07 -0.04 1.64 1.87 2f3iA16 LEU 58 HG 0.18 0.02 -0.25 -0.04 1.64 1.55 2f3iA16 LEU 58 HD13 -0.10 0.05 -0.05 -0.04 0.93 0.79 2f3iA16 LEU 58 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.37 2f3iA16 VAL 59 H 0.06 0.78 0.38 -0.55 8.24 8.92 2f3iA16 VAL 59 HA -0.01 0.17 0.76 -0.75 4.13 4.30 2f3iA16 VAL 59 HB -0.03 -0.00 -0.32 -0.04 2.12 1.73 2f3iA16 VAL 59 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 2f3iA16 VAL 59 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2f3iA16 ILE 60 H 0.05 0.68 0.25 -0.55 8.25 8.69 2f3iA16 ILE 60 HA 0.07 0.01 0.42 -0.75 4.18 3.93 2f3iA16 ILE 60 HB 0.11 0.16 0.20 -0.04 1.89 2.31 2f3iA16 ILE 60 HG12 0.14 0.14 0.08 -0.04 1.49 1.80 2f3iA16 ILE 60 HG13 0.08 -0.04 -0.05 -0.04 1.21 1.16 2f3iA16 ILE 60 HG23 0.16 -0.05 0.00 -0.04 0.93 0.99 2f3iA16 ILE 60 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 2f3iA16 ALA 61 H 0.05 0.27 0.05 -0.55 8.40 8.22 2f3iA16 ALA 61 HA 0.02 0.14 0.24 -0.75 4.34 3.98 2f3iA16 ALA 61 HB3 0.01 0.02 -0.07 -0.04 1.41 1.34 2f3iA16 SER 62 H 0.00 0.10 -0.15 -0.55 8.46 7.87 2f3iA16 SER 62 HA -0.03 0.16 -0.24 -0.75 4.49 3.62 2f3iA16 SER 62 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.80 2f3iA16 SER 62 HB3 -0.02 0.14 -0.00 -0.04 3.93 4.00 2f3iA16 THR 63 H -0.06 0.16 0.06 -0.55 8.28 7.90 2f3iA16 THR 63 HA -0.05 0.09 0.66 -0.75 4.39 4.34 2f3iA16 THR 63 HB -0.12 -0.13 0.26 -0.04 4.32 4.29 2f3iA16 THR 63 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 2f3iA16 LEU 64 H -0.24 0.19 0.17 -0.55 8.37 7.95 2f3iA16 LEU 64 HA -0.28 0.07 0.34 -0.75 4.35 3.73 2f3iA16 LEU 64 HB2 -0.09 -0.01 -0.11 -0.04 1.64 1.39 2f3iA16 LEU 64 HB3 -0.05 0.09 0.23 -0.04 1.64 1.87 2f3iA16 LEU 64 HG -0.04 0.04 0.05 -0.04 1.64 1.64 2f3iA16 LEU 64 HD13 -0.02 0.00 0.05 -0.04 0.93 0.93 2f3iA16 LEU 64 HD23 -0.08 0.00 0.05 -0.04 0.89 0.82 2f3iA16 TYR 65 H -0.41 0.01 -0.18 -0.55 8.29 7.16 2f3iA16 TYR 65 HA -0.01 0.04 0.23 -0.75 4.56 4.06 2f3iA16 TYR 65 HB2 -0.01 0.19 -0.02 -0.04 3.06 3.17 2f3iA16 TYR 65 HB3 -0.03 -0.21 0.16 -0.04 2.98 2.85 2f3iA16 TYR 65 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.06 2f3iA16 TYR 65 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.83 2f3iA16 GLU 66 H 0.01 0.53 -0.74 -0.55 8.60 7.86 2f3iA16 GLU 66 HA 0.03 0.05 0.34 -0.75 4.29 3.96 2f3iA16 GLU 66 HB2 -0.00 0.07 -0.10 -0.04 2.09 2.02 2f3iA16 GLU 66 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2f3iA16 GLU 66 HG2 -0.00 0.12 -0.01 -0.04 2.34 2.40 2f3iA16 GLU 66 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2f3iA16 ASP 67 H 0.04 0.33 -0.39 -0.55 8.40 7.83 2f3iA16 ASP 67 HA 0.02 0.01 0.33 -0.75 4.63 4.23 2f3iA16 ASP 67 HB2 0.04 -0.02 -0.18 -0.04 2.71 2.50 2f3iA16 ASP 67 HB3 0.07 -0.10 -0.10 -0.04 2.70 2.54 2f3iA16 GLY 68 H 0.05 0.45 -0.40 -0.55 8.43 7.98 2f3iA16 GLY 68 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.70 2f3iA16 GLY 68 HA3 -0.02 0.23 0.74 -0.51 4.01 4.44 2f3iA16 THR 69 H 0.06 0.13 0.01 -0.55 8.28 7.93 2f3iA16 THR 69 HA -0.02 0.27 0.25 -0.75 4.39 4.15 2f3iA16 THR 69 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 2f3iA16 THR 69 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 2f3iA16 LEU 70 H -0.08 0.07 -0.32 -0.55 8.37 7.49 2f3iA16 LEU 70 HA -0.27 0.24 0.70 -0.75 4.35 4.27 2f3iA16 LEU 70 HB2 -0.05 -0.02 -0.01 -0.04 1.64 1.52 2f3iA16 LEU 70 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 2f3iA16 LEU 70 HG -0.57 -0.10 -0.18 -0.04 1.64 0.75 2f3iA16 LEU 70 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 2f3iA16 LEU 70 HD23 -0.54 0.05 -0.11 -0.04 0.89 0.26 2f3iA16 ASP 71 H -0.13 0.57 -0.42 -0.55 8.40 7.87 2f3iA16 ASP 71 HA -0.12 0.19 0.33 -0.75 4.63 4.27 2f3iA16 ASP 71 HB2 -0.28 0.10 -0.01 -0.04 2.71 2.48 2f3iA16 ASP 71 HB3 -0.08 -0.06 -0.03 -0.04 2.70 2.48 2f3iA16 ASP 72 H -0.03 0.04 -0.20 -0.55 8.40 7.67 2f3iA16 ASP 72 HA 0.00 0.03 0.22 -0.75 4.63 4.13 2f3iA16 ASP 72 HB2 -0.02 -0.01 -0.05 -0.04 2.71 2.59 2f3iA16 ASP 72 HB3 -0.02 0.12 -0.08 -0.04 2.70 2.68 2f3iA16 GLY 73 H 0.01 0.31 -0.66 -0.55 8.43 7.54 2f3iA16 GLY 73 HA2 0.04 -0.02 0.27 -0.51 4.01 3.78 2f3iA16 GLY 73 HA3 0.02 0.12 0.64 -0.51 4.01 4.28 2f3iA16 GLU 74 H -0.00 0.50 -0.09 -0.55 8.60 8.46 2f3iA16 GLU 74 HA -0.01 0.06 0.47 -0.75 4.29 4.05 2f3iA16 GLU 74 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2f3iA16 GLU 74 HB3 -0.03 0.01 0.09 -0.04 1.99 2.01 2f3iA16 GLU 74 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.25 2f3iA16 GLU 74 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.22 2f3iA16 TYR 75 H 0.09 0.31 -0.23 -0.55 8.29 7.90 2f3iA16 TYR 75 HA -0.05 -0.03 0.38 -0.75 4.56 4.11 2f3iA16 TYR 75 HB2 -0.09 -0.05 -0.13 -0.04 3.06 2.75 2f3iA16 TYR 75 HB3 -0.07 0.01 0.04 -0.04 2.98 2.92 2f3iA16 TYR 75 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.97 2f3iA16 TYR 75 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.62 2f3iA16 ASN 76 H -0.42 0.21 0.28 -0.55 8.53 8.05 2f3iA16 ASN 76 HA -0.45 0.16 0.49 -0.75 4.76 4.21 2f3iA16 ASN 76 HB2 -0.15 0.01 0.14 -0.04 2.88 2.84 2f3iA16 ASN 76 HB3 -0.14 0.22 -0.17 -0.04 2.79 2.66 2f3iA16 ASN 76 HD21 -0.09 0.27 0.05 -0.04 7.03 7.21 2f3iA16 ASN 76 HD22 -0.07 -0.07 -0.02 -0.04 7.74 7.54 2f3iA16 PRO 77 HA -0.18 0.06 0.24 -0.51 4.44 4.06 2f3iA16 PRO 77 HB2 -0.07 0.05 0.04 -0.04 2.28 2.26 2f3iA16 PRO 77 HB3 -0.06 0.05 0.09 -0.04 2.02 2.05 2f3iA16 PRO 77 HG2 -0.07 0.07 0.08 -0.04 2.03 2.07 2f3iA16 PRO 77 HG3 -0.10 0.05 0.07 -0.04 2.03 2.00 2f3iA16 PRO 77 HD2 -0.14 0.14 0.19 -0.04 3.68 3.83 2f3iA16 PRO 77 HD3 -0.22 0.18 0.19 -0.04 3.65 3.77 2f3iA16 THR 78 H -0.11 0.15 -0.34 -0.55 8.28 7.43 2f3iA16 THR 78 HA -0.03 0.07 0.45 -0.75 4.39 4.13 2f3iA16 THR 78 HB -0.02 0.06 0.08 -0.04 4.32 4.40 2f3iA16 THR 78 HG23 -0.04 0.00 0.02 -0.04 1.22 1.16 2f3iA16 ASP 79 H -0.08 0.46 -0.16 -0.55 8.40 8.07 2f3iA16 ASP 79 HA 0.07 0.10 0.45 -0.75 4.63 4.50 2f3iA16 ASP 79 HB2 0.06 -0.03 0.10 -0.04 2.71 2.80 2f3iA16 ASP 79 HB3 0.13 0.02 0.02 -0.04 2.70 2.83 2f3iA16 ASP 80 H 0.01 0.31 -0.40 -0.55 8.40 7.78 2f3iA16 ASP 80 HA 0.08 0.06 0.48 -0.75 4.63 4.50 2f3iA16 ASP 80 HB2 0.18 -0.06 -0.17 -0.04 2.71 2.62 2f3iA16 ASP 80 HB3 0.05 0.07 0.01 -0.04 2.70 2.79 2f3iA16 ARG 81 H 0.01 0.21 0.02 -0.55 8.46 8.14 2f3iA16 ARG 81 HA 0.01 0.02 0.47 -0.75 4.34 4.08 2f3iA16 ARG 81 HB2 -0.00 0.12 0.13 -0.04 1.90 2.11 2f3iA16 ARG 81 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 2f3iA16 ARG 81 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2f3iA16 ARG 81 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.62 2f3iA16 ARG 81 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 2f3iA16 ARG 81 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 2f3iA16 PRO 82 HA 0.01 -0.00 0.33 -0.51 4.44 4.27 2f3iA16 PRO 82 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 2f3iA16 PRO 82 HB3 0.00 -0.01 0.16 -0.04 2.02 2.14 2f3iA16 PRO 82 HG2 0.00 0.01 -0.02 -0.04 2.03 1.99 2f3iA16 PRO 82 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 2f3iA16 PRO 82 HD2 0.00 0.03 0.11 -0.04 3.68 3.79 2f3iA16 PRO 82 HD3 0.01 0.10 0.23 -0.04 3.65 3.94 2f3iA16 SER 83 H 0.02 0.42 -0.32 -0.55 8.46 8.03 2f3iA16 SER 83 HA 0.01 0.06 0.57 -0.75 4.49 4.38 2f3iA16 SER 83 HB2 0.04 0.00 -0.17 -0.04 3.95 3.78 2f3iA16 SER 83 HB3 0.02 -0.13 0.15 -0.04 3.93 3.92 2f3iA16 ARG 84 H 0.01 0.29 0.21 -0.55 8.46 8.41 2f3iA16 ARG 84 HA 0.04 0.18 0.69 -0.75 4.34 4.49 2f3iA16 ARG 84 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 2f3iA16 ARG 84 HB3 0.04 -0.11 0.09 -0.04 1.80 1.78 2f3iA16 ARG 84 HG2 0.02 0.10 0.02 -0.04 1.67 1.77 2f3iA16 ARG 84 HG3 0.01 0.02 -0.43 -0.04 1.67 1.23 2f3iA16 ARG 84 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 2f3iA16 ARG 84 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.13 2f3iA16 ALA 85 H 0.06 0.23 0.13 -0.55 8.40 8.26 2f3iA16 ALA 85 HA 0.07 0.15 0.38 -0.75 4.34 4.19 2f3iA16 ALA 85 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2f3iA16 ASP 86 H 0.07 0.06 -0.41 -0.55 8.40 7.57 2f3iA16 ASP 86 HA 0.18 0.05 0.26 -0.75 4.63 4.37 2f3iA16 ASP 86 HB2 0.09 -0.01 0.02 -0.04 2.71 2.77 2f3iA16 ASP 86 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 2f3iA16 GLN 87 H -0.07 0.34 -0.45 -0.55 8.47 7.75 2f3iA16 GLN 87 HA -0.34 0.02 0.40 -0.75 4.36 3.69 2f3iA16 GLN 87 HB2 -0.19 0.01 0.11 -0.04 2.15 2.03 2f3iA16 GLN 87 HB3 -1.01 -0.00 0.05 -0.04 2.02 1.02 2f3iA16 GLN 87 HG2 -0.21 -0.02 0.10 -0.04 2.40 2.23 2f3iA16 GLN 87 HG3 -0.10 0.01 0.15 -0.04 2.39 2.41 2f3iA16 GLN 87 HE21 0.05 0.27 0.09 -0.04 6.97 7.34 2f3iA16 GLN 87 HE22 0.10 0.59 0.14 -0.04 7.69 8.48 2f3iA16 PHE 88 H 0.00 0.37 -0.05 -0.55 8.34 8.10 2f3iA16 PHE 88 HA -0.00 0.11 0.83 -0.75 4.62 4.81 2f3iA16 PHE 88 HB2 -0.06 0.04 0.01 -0.04 3.15 3.10 2f3iA16 PHE 88 HB3 -0.04 -0.00 0.10 -0.04 3.06 3.08 2f3iA16 PHE 88 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 2f3iA16 PHE 88 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 2f3iA16 PHE 88 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2f3iA16 GLU 89 H 0.07 0.36 0.14 -0.55 8.60 8.63 2f3iA16 GLU 89 HA 0.05 0.13 0.80 -0.75 4.29 4.52 2f3iA16 GLU 89 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 2f3iA16 GLU 89 HB3 -0.06 -0.07 0.15 -0.04 1.99 1.97 2f3iA16 GLU 89 HG2 -0.09 0.18 -0.23 -0.04 2.34 2.15 2f3iA16 GLU 89 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.15 2f3iA16 TYR 90 H 0.16 0.60 0.06 -0.55 8.29 8.56 2f3iA16 TYR 90 HA 0.01 0.10 0.76 -0.75 4.56 4.67 2f3iA16 TYR 90 HB2 0.02 0.01 0.14 -0.04 3.06 3.19 2f3iA16 TYR 90 HB3 0.03 -0.03 0.24 -0.04 2.98 3.18 2f3iA16 TYR 90 HD2 0.05 -0.06 -0.00 -0.04 7.15 7.09 2f3iA16 TYR 90 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.82 2f3iA16 VAL 91 H -0.06 0.54 -0.27 -0.55 8.24 7.90 2f3iA16 VAL 91 HA -0.03 0.16 0.86 -0.75 4.13 4.37 2f3iA16 VAL 91 HB 0.02 -0.06 0.03 -0.04 2.12 2.08 2f3iA16 VAL 91 HG13 -0.05 0.02 0.02 -0.04 0.97 0.92 2f3iA16 VAL 91 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.84 2f3iA16 MET 92 H -0.12 0.76 0.44 -0.55 8.47 9.00 2f3iA16 MET 92 HA -0.38 0.04 0.38 -0.75 4.52 3.80 2f3iA16 MET 92 HB2 -0.01 0.03 -0.33 -0.04 2.15 1.80 2f3iA16 MET 92 HB3 0.14 0.00 -0.13 -0.04 2.03 2.00 2f3iA16 MET 92 HG2 -0.09 -0.09 0.16 -0.04 2.63 2.57 2f3iA16 MET 92 HG3 -0.20 0.14 0.18 -0.04 2.56 2.64 2f3iA16 MET 92 HE3 -0.27 0.00 -0.10 -0.04 2.10 1.68 2f3iA16 TYR 93 H -0.09 0.23 0.25 -0.55 8.29 8.14 2f3iA16 TYR 93 HA -0.02 0.26 0.87 -0.75 4.56 4.92 2f3iA16 TYR 93 HB2 -0.00 -0.06 0.11 -0.04 3.06 3.07 2f3iA16 TYR 93 HB3 -0.07 0.15 0.25 -0.04 2.98 3.27 2f3iA16 TYR 93 HD2 0.12 0.04 0.08 -0.04 7.15 7.35 2f3iA16 TYR 93 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 2f3iA16 GLY 94 H -0.01 0.57 0.30 -0.55 8.43 8.74 2f3iA16 GLY 94 HA2 0.09 0.03 0.87 -0.51 4.01 4.49 2f3iA16 GLY 94 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 2f3iA16 LYS 95 H 0.04 0.68 0.27 -0.55 8.42 8.85 2f3iA16 LYS 95 HA -0.18 0.07 0.73 -0.75 4.32 4.20 2f3iA16 LYS 95 HB2 -0.07 0.03 -0.05 -0.04 1.87 1.74 2f3iA16 LYS 95 HB3 -0.03 -0.06 0.15 -0.04 1.79 1.81 2f3iA16 LYS 95 HG2 -0.21 -0.06 0.04 -0.04 1.46 1.19 2f3iA16 LYS 95 HG3 -0.93 0.15 -0.06 -0.04 1.46 0.59 2f3iA16 LYS 95 HD2 -0.24 -0.00 0.12 -0.04 1.69 1.53 2f3iA16 LYS 95 HD3 -0.26 -0.02 0.22 -0.04 1.68 1.58 2f3iA16 LYS 95 HE2 -0.13 0.14 0.21 -0.04 2.99 3.16 2f3iA16 LYS 95 HE3 -0.09 -0.05 0.07 -0.04 2.99 2.88 2f3iA16 VAL 96 H -0.18 0.04 -0.01 -0.55 8.24 7.54 2f3iA16 VAL 96 HA -0.03 0.28 0.93 -0.75 4.13 4.56 2f3iA16 VAL 96 HB -0.09 -0.06 -0.03 -0.04 2.12 1.90 2f3iA16 VAL 96 HG13 -0.12 -0.06 -0.20 -0.04 0.97 0.55 2f3iA16 VAL 96 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 2f3iA16 TYR 97 H 0.13 0.74 0.29 -0.55 8.29 8.89 2f3iA16 TYR 97 HA 0.02 0.11 0.61 -0.75 4.56 4.55 2f3iA16 TYR 97 HB2 0.03 -0.05 0.07 -0.04 3.06 3.07 2f3iA16 TYR 97 HB3 -0.02 0.00 0.03 -0.04 2.98 2.95 2f3iA16 TYR 97 HD2 0.01 -0.03 -0.08 -0.04 7.15 7.01 2f3iA16 TYR 97 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2f3iA16 ARG 98 H 0.11 0.30 0.15 -0.55 8.46 8.46 2f3iA16 ARG 98 HA 0.17 0.05 1.07 -0.75 4.34 4.87 2f3iA16 ARG 98 HB2 0.06 -0.10 -0.10 -0.04 1.90 1.72 2f3iA16 ARG 98 HB3 0.04 -0.05 -0.14 -0.04 1.80 1.61 2f3iA16 ARG 98 HG2 0.05 0.14 0.06 -0.04 1.67 1.89 2f3iA16 ARG 98 HG3 0.02 -0.09 -0.15 -0.04 1.67 1.41 2f3iA16 ARG 98 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 2f3iA16 ARG 98 HD3 0.04 -0.10 -0.08 -0.04 3.22 3.03 2f3iA16 ILE 99 H 0.11 0.30 0.27 -0.55 8.25 8.39 2f3iA16 ILE 99 HA 0.06 0.12 0.50 -0.75 4.18 4.11 2f3iA16 ILE 99 HB 0.06 -0.08 0.21 -0.04 1.89 2.04 2f3iA16 ILE 99 HG12 0.08 0.16 0.14 -0.04 1.49 1.84 2f3iA16 ILE 99 HG13 0.05 -0.15 0.04 -0.04 1.21 1.11 2f3iA16 ILE 99 HG23 0.12 0.03 0.01 -0.04 0.93 1.05 2f3iA16 ILE 99 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 2f3iA16 GLU 100 H 0.04 0.14 0.21 -0.55 8.60 8.44 2f3iA16 GLU 100 HA 0.03 0.20 0.45 -0.75 4.29 4.21 2f3iA16 GLU 100 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 2f3iA16 GLU 100 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 2f3iA16 GLU 100 HG2 0.03 -0.06 0.17 -0.04 2.34 2.43 2f3iA16 GLU 100 HG3 0.02 -0.10 -0.07 -0.04 2.34 2.16 2f3iA16 GLY 101 H 0.04 -0.02 -0.53 -0.55 8.43 7.38 2f3iA16 GLY 101 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 2f3iA16 GLY 101 HA3 0.04 0.12 0.48 -0.51 4.01 4.13 2f3iA16 ASP 102 H 0.03 0.15 -0.12 -0.55 8.40 7.90 2f3iA16 ASP 102 HA 0.02 -0.04 0.55 -0.75 4.63 4.40 2f3iA16 ASP 102 HB2 0.02 0.25 0.09 -0.04 2.71 3.02 2f3iA16 ASP 102 HB3 0.02 0.10 0.05 -0.04 2.70 2.83 2f3iA16 GLU 103 H 0.02 0.08 0.15 -0.55 8.60 8.29 2f3iA16 GLU 103 HA 0.02 0.21 0.52 -0.75 4.29 4.28 2f3iA16 GLU 103 HB2 0.02 0.09 0.16 -0.04 2.09 2.31 2f3iA16 GLU 103 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2f3iA16 GLU 103 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.16 2f3iA16 GLU 103 HG3 0.01 0.04 -0.14 -0.04 2.34 2.21 2f3iA16 THR 104 H 0.01 -0.16 0.13 -0.55 8.28 7.72 2f3iA16 THR 104 HA 0.01 0.24 0.54 -0.75 4.39 4.43 2f3iA16 THR 104 HB 0.01 0.20 -0.01 -0.04 4.32 4.48 2f3iA16 THR 104 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 2f3iA16 SER 105 H 0.01 -0.38 0.14 -0.55 8.46 7.68 2f3iA16 SER 105 HA 0.01 0.10 0.26 -0.75 4.49 4.11 2f3iA16 SER 105 HB2 0.01 -0.02 -0.16 -0.04 3.95 3.73 2f3iA16 SER 105 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 2f3iA16 THR 106 H 0.01 -0.14 0.17 -0.55 8.28 7.77 2f3iA16 THR 106 HA 0.01 0.02 0.33 -0.75 4.39 3.99 2f3iA16 THR 106 HB 0.00 0.18 0.20 -0.04 4.32 4.66 2f3iA16 THR 106 HG23 0.00 0.01 0.08 -0.04 1.22 1.28 2f3iA16 GLU 107 H 0.01 -0.20 -0.22 -0.55 8.60 7.64 2f3iA16 GLU 107 HA 0.00 0.23 0.63 -0.75 4.29 4.40 2f3iA16 GLU 107 HB2 0.01 -0.15 -0.05 -0.04 2.09 1.86 2f3iA16 GLU 107 HB3 0.01 0.10 0.04 -0.04 1.99 2.09 2f3iA16 GLU 107 HG2 0.01 -0.07 -0.17 -0.04 2.34 2.06 2f3iA16 GLU 107 HG3 0.01 0.04 -0.06 -0.04 2.34 2.28 2f3iA16 ALA 108 H 0.01 -0.35 -0.12 -0.55 8.40 7.40 2f3iA16 ALA 108 HA 0.01 -0.11 0.40 -0.75 4.34 3.89 2f3iA16 ALA 108 HB3 0.01 0.09 0.01 -0.04 1.41 1.48 2f3iA16 ALA 109 H 0.01 -0.24 0.26 -0.55 8.40 7.88 2f3iA16 ALA 109 HA 0.01 0.04 0.24 -0.75 4.34 3.87 2f3iA16 ALA 109 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 2f3iA16 THR 110 H 0.02 0.09 0.17 -0.55 8.28 8.00 2f3iA16 THR 110 HA 0.02 0.19 0.43 -0.75 4.39 4.28 2f3iA16 THR 110 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 2f3iA16 THR 110 HG23 0.02 0.02 0.06 -0.04 1.22 1.27 2f3iA16 ARG 111 H 0.02 0.08 -0.45 -0.55 8.46 7.56 2f3iA16 ARG 111 HA 0.01 0.10 0.87 -0.75 4.34 4.56 2f3iA16 ARG 111 HB2 0.01 -0.08 -0.07 -0.04 1.90 1.71 2f3iA16 ARG 111 HB3 0.00 0.10 -0.14 -0.04 1.80 1.72 2f3iA16 ARG 111 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 2f3iA16 ARG 111 HG3 0.01 -0.06 -0.46 -0.04 1.67 1.12 2f3iA16 ARG 111 HD2 0.01 -0.04 -0.62 -0.04 3.22 2.54 2f3iA16 ARG 111 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 2f3iA16 LEU 112 H -0.01 0.67 0.31 -0.55 8.37 8.79 2f3iA16 LEU 112 HA 0.02 0.04 0.83 -0.75 4.35 4.48 2f3iA16 LEU 112 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2f3iA16 LEU 112 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 2f3iA16 LEU 112 HG -0.00 0.02 -0.20 -0.04 1.64 1.41 2f3iA16 LEU 112 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 2f3iA16 LEU 112 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 2f3iA16 SER 113 H 0.02 0.19 0.21 -0.55 8.46 8.34 2f3iA16 SER 113 HA -0.05 0.29 1.07 -0.75 4.49 5.05 2f3iA16 SER 113 HB2 0.02 -0.08 0.02 -0.04 3.95 3.86 2f3iA16 SER 113 HB3 -0.08 0.08 0.04 -0.04 3.93 3.93 2f3iA16 ALA 114 H -0.11 0.76 0.44 -0.55 8.40 8.95 2f3iA16 ALA 114 HA 0.09 0.07 0.99 -0.75 4.34 4.74 2f3iA16 ALA 114 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 2f3iA16 TYR 115 H 0.24 0.68 0.47 -0.55 8.29 9.13 2f3iA16 TYR 115 HA 0.03 0.20 0.98 -0.75 4.56 5.02 2f3iA16 TYR 115 HB2 0.12 0.03 0.17 -0.04 3.06 3.34 2f3iA16 TYR 115 HB3 0.08 0.05 0.14 -0.04 2.98 3.21 2f3iA16 TYR 115 HD2 0.03 0.04 -0.04 -0.04 7.15 7.14 2f3iA16 TYR 115 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2f3iA16 VAL 116 H 0.16 0.68 0.34 -0.55 8.24 8.87 2f3iA16 VAL 116 HA 0.12 0.21 0.79 -0.75 4.13 4.50 2f3iA16 VAL 116 HB -0.01 -0.02 -0.16 -0.04 2.12 1.89 2f3iA16 VAL 116 HG13 -0.03 0.02 -0.38 -0.04 0.97 0.53 2f3iA16 VAL 116 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.51 2f3iA16 SER 117 H 0.17 0.56 0.23 -0.55 8.46 8.88 2f3iA16 SER 117 HA 0.21 0.31 0.97 -0.75 4.49 5.23 2f3iA16 SER 117 HB2 0.12 -0.00 0.08 -0.04 3.95 4.10 2f3iA16 SER 117 HB3 0.16 0.01 0.02 -0.04 3.93 4.08 2f3iA16 TYR 118 H 0.13 0.75 0.12 -0.55 8.29 8.75 2f3iA16 TYR 118 HA 0.02 0.10 0.82 -0.75 4.56 4.74 2f3iA16 TYR 118 HB2 -0.01 0.12 -0.18 -0.04 3.06 2.95 2f3iA16 TYR 118 HB3 0.00 -0.01 -0.43 -0.04 2.98 2.50 2f3iA16 TYR 118 HD2 -0.00 0.00 -0.34 -0.04 7.15 6.76 2f3iA16 TYR 118 HE2 0.07 0.06 -0.26 -0.04 6.85 6.68 2f3iA16 GLY 119 H 0.04 0.24 0.19 -0.55 8.43 8.35 2f3iA16 GLY 119 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 2f3iA16 GLY 119 HA3 -0.10 0.08 0.38 -0.51 4.01 3.86 2f3iA16 GLY 120 H -0.03 0.02 -0.34 -0.55 8.43 7.54 2f3iA16 GLY 120 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 2f3iA16 GLY 120 HA3 -0.02 0.11 0.53 -0.51 4.01 4.12 2f3iA16 LEU 121 H -0.27 0.47 -0.25 -0.55 8.37 7.76 2f3iA16 LEU 121 HA -0.09 0.16 0.80 -0.75 4.35 4.46 2f3iA16 LEU 121 HB2 -1.23 0.07 0.09 -0.04 1.64 0.54 2f3iA16 LEU 121 HB3 -0.27 0.12 0.28 -0.04 1.64 1.72 2f3iA16 LEU 121 HG -0.25 0.08 -0.04 -0.04 1.64 1.39 2f3iA16 LEU 121 HD13 -0.08 -0.04 0.05 -0.04 0.93 0.83 2f3iA16 LEU 121 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2f3iA16 LEU 122 H 0.05 0.56 0.39 -0.55 8.37 8.83 2f3iA16 LEU 122 HA 0.19 0.26 1.08 -0.75 4.35 5.13 2f3iA16 LEU 122 HB2 0.06 0.02 -0.16 -0.04 1.64 1.52 2f3iA16 LEU 122 HB3 0.08 -0.08 0.01 -0.04 1.64 1.60 2f3iA16 LEU 122 HG 0.15 0.05 0.10 -0.04 1.64 1.90 2f3iA16 LEU 122 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 2f3iA16 LEU 122 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 2f3iA16 MET 123 H 0.15 0.62 0.43 -0.55 8.47 9.13 2f3iA16 MET 123 HA 0.04 0.18 0.73 -0.75 4.52 4.72 2f3iA16 MET 123 HB2 -0.02 -0.09 -0.07 -0.04 2.15 1.92 2f3iA16 MET 123 HB3 -0.06 0.06 0.06 -0.04 2.03 2.04 2f3iA16 MET 123 HG2 0.03 0.07 -0.01 -0.04 2.63 2.68 2f3iA16 MET 123 HG3 0.05 -0.05 -0.43 -0.04 2.56 2.08 2f3iA16 MET 123 HE3 -0.39 -0.00 -0.18 -0.04 2.10 1.48 2f3iA16 ARG 124 H -0.05 0.80 0.36 -0.55 8.46 9.02 2f3iA16 ARG 124 HA -0.28 0.21 0.88 -0.75 4.34 4.40 2f3iA16 ARG 124 HB2 -0.26 -0.01 -0.00 -0.04 1.90 1.59 2f3iA16 ARG 124 HB3 -0.18 -0.07 0.09 -0.04 1.80 1.61 2f3iA16 ARG 124 HG2 -0.51 0.06 -0.02 -0.04 1.67 1.16 2f3iA16 ARG 124 HG3 -1.81 -0.00 0.03 -0.04 1.67 -0.15 2f3iA16 ARG 124 HD2 -0.36 -0.03 -0.08 -0.04 3.22 2.71 2f3iA16 ARG 124 HD3 -0.20 -0.01 -0.06 -0.04 3.22 2.91 2f3iA16 LEU 125 H -0.20 0.74 0.35 -0.55 8.37 8.71 2f3iA16 LEU 125 HA -0.04 0.31 1.06 -0.75 4.35 4.93 2f3iA16 LEU 125 HB2 -0.10 -0.05 -0.23 -0.04 1.64 1.22 2f3iA16 LEU 125 HB3 -0.10 -0.04 0.01 -0.04 1.64 1.46 2f3iA16 LEU 125 HG 0.01 0.05 -0.00 -0.04 1.64 1.65 2f3iA16 LEU 125 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.62 2f3iA16 LEU 125 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 2f3iA16 GLN 126 H -0.01 0.67 0.38 -0.55 8.47 8.96 2f3iA16 GLN 126 HA -0.04 0.26 1.04 -0.75 4.36 4.86 2f3iA16 GLN 126 HB2 -0.06 -0.03 -0.07 -0.04 2.15 1.94 2f3iA16 GLN 126 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 2f3iA16 GLN 126 HG2 -0.00 -0.02 -0.20 -0.04 2.40 2.13 2f3iA16 GLN 126 HG3 -0.02 0.11 -0.10 -0.04 2.39 2.34 2f3iA16 GLN 126 HE21 0.00 -0.03 -0.15 -0.04 6.97 6.76 2f3iA16 GLN 126 HE22 0.00 -0.00 -0.10 -0.04 7.69 7.54 2f3iA16 GLY 127 H -0.02 0.74 0.34 -0.55 8.43 8.93 2f3iA16 GLY 127 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 2f3iA16 GLY 127 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 2f3iA16 ASP 128 H -0.00 0.13 0.12 -0.55 8.40 8.10 2f3iA16 ASP 128 HA -0.00 0.31 0.85 -0.75 4.63 5.04 2f3iA16 ASP 128 HB2 0.01 0.15 0.20 -0.04 2.71 3.03 2f3iA16 ASP 128 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.80 2f3iA16 ALA 129 H 0.00 0.32 0.19 -0.55 8.40 8.37 2f3iA16 ALA 129 HA -0.07 0.12 0.30 -0.75 4.34 3.93 2f3iA16 ALA 129 HB3 0.15 0.04 0.08 -0.04 1.41 1.65 2f3iA16 ASN 130 H -0.07 0.14 -0.12 -0.55 8.53 7.94 2f3iA16 ASN 130 HA -0.54 0.07 0.31 -0.75 4.76 3.85 2f3iA16 ASN 130 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 2f3iA16 ASN 130 HB3 -0.09 -0.01 0.05 -0.04 2.79 2.70 2f3iA16 ASN 130 HD21 -0.14 -0.02 -0.19 -0.04 7.03 6.64 2f3iA16 ASN 130 HD22 -0.16 0.04 -0.10 -0.04 7.74 7.48 2f3iA16 ASN 131 H -0.19 0.01 -0.49 -0.55 8.53 7.31 2f3iA16 ASN 131 HA -0.41 0.10 0.40 -0.75 4.76 4.10 2f3iA16 ASN 131 HB2 -0.07 -0.01 0.08 -0.04 2.88 2.84 2f3iA16 ASN 131 HB3 -0.06 -0.05 0.03 -0.04 2.79 2.67 2f3iA16 ASN 131 HD21 -0.04 -0.11 -0.01 -0.04 7.03 6.82 2f3iA16 ASN 131 HD22 0.05 0.08 -0.01 -0.04 7.74 7.82 2f3iA16 LEU 132 H -0.24 0.43 -0.47 -0.55 8.37 7.54 2f3iA16 LEU 132 HA -0.19 0.01 0.34 -0.75 4.35 3.76 2f3iA16 LEU 132 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.43 2f3iA16 LEU 132 HB3 -0.20 0.15 -0.07 -0.04 1.64 1.47 2f3iA16 LEU 132 HG -0.10 -0.07 -0.23 -0.04 1.64 1.20 2f3iA16 LEU 132 HD13 -0.07 0.01 -0.27 -0.04 0.93 0.56 2f3iA16 LEU 132 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 2f3iA16 HIS 133 H -0.41 0.30 -0.75 -0.55 8.41 7.01 2f3iA16 HIS 133 HA -0.26 0.06 0.28 -0.75 4.63 3.96 2f3iA16 HIS 133 HB2 -0.47 0.02 -0.19 -0.04 3.26 2.58 2f3iA16 HIS 133 HB3 -0.07 0.09 0.19 -0.04 3.20 3.37 2f3iA16 HIS 133 HD2 0.03 0.06 0.10 -0.04 6.97 7.12 2f3iA16 HIS 133 HE1 -1.08 -0.09 0.03 -0.04 7.75 6.56 2f3iA16 GLY 134 H -0.39 0.19 -0.52 -0.55 8.43 7.17 2f3iA16 GLY 134 HA2 -0.13 -0.01 0.33 -0.51 4.01 3.69 2f3iA16 GLY 134 HA3 -0.12 0.05 0.34 -0.51 4.01 3.77 2f3iA16 PHE 135 H -0.22 0.20 0.04 -0.55 8.34 7.80 2f3iA16 PHE 135 HA -0.03 0.14 0.61 -0.75 4.62 4.59 2f3iA16 PHE 135 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 2f3iA16 PHE 135 HB3 -0.02 0.08 0.10 -0.04 3.06 3.19 2f3iA16 PHE 135 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 2f3iA16 PHE 135 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2f3iA16 PHE 135 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2f3iA16 GLU 136 H 0.03 -0.13 -0.51 -0.55 8.60 7.44 2f3iA16 GLU 136 HA 0.01 -0.22 0.29 -0.75 4.29 3.60 2f3iA16 GLU 136 HB2 -0.01 0.19 -0.39 -0.04 2.09 1.85 2f3iA16 GLU 136 HB3 -0.02 -0.03 -0.18 -0.04 1.99 1.72 2f3iA16 GLU 136 HG2 -0.07 0.27 -0.17 -0.04 2.34 2.33 2f3iA16 GLU 136 HG3 -0.06 0.07 -0.12 -0.04 2.34 2.19 2f3iA16 VAL 137 H -0.02 -0.19 0.12 -0.55 8.24 7.60 2f3iA16 VAL 137 HA -0.05 0.10 0.24 -0.75 4.13 3.66 2f3iA16 VAL 137 HB -0.03 0.03 0.05 -0.04 2.12 2.12 2f3iA16 VAL 137 HG13 0.00 0.08 0.17 -0.04 0.97 1.18 2f3iA16 VAL 137 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 2f3iA16 ASP 138 H -0.02 0.00 0.11 -0.55 8.40 7.95 2f3iA16 ASP 138 HA -0.12 0.07 0.56 -0.75 4.63 4.38 2f3iA16 ASP 138 HB2 -0.05 0.12 -0.40 -0.04 2.71 2.33 2f3iA16 ASP 138 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2f3iA16 SER 139 H -0.03 -0.15 0.20 -0.55 8.46 7.93 2f3iA16 SER 139 HA 0.14 0.31 0.84 -0.75 4.49 5.02 2f3iA16 SER 139 HB2 0.01 -0.19 0.20 -0.04 3.95 3.93 2f3iA16 SER 139 HB3 0.05 0.19 0.10 -0.04 3.93 4.23 2f3iA16 ARG 140 H -0.04 -0.07 0.13 -0.55 8.46 7.93 2f3iA16 ARG 140 HA -0.04 0.26 0.34 -0.75 4.34 4.14 2f3iA16 ARG 140 HB2 -0.07 -0.13 0.05 -0.04 1.90 1.70 2f3iA16 ARG 140 HB3 -0.08 0.00 -0.17 -0.04 1.80 1.51 2f3iA16 ARG 140 HG2 -0.09 -0.01 -0.13 -0.04 1.67 1.40 2f3iA16 ARG 140 HG3 -0.11 0.04 -0.08 -0.04 1.67 1.48 2f3iA16 ARG 140 HD2 -0.11 -0.05 -0.08 -0.04 3.22 2.94 2f3iA16 ARG 140 HD3 -0.15 0.05 -0.11 -0.04 3.22 2.97 2f3iA16 VAL 141 H -0.13 -0.09 -0.88 -0.55 8.24 6.58 2f3iA16 VAL 141 HA -0.15 -0.01 0.12 -0.75 4.13 3.33 2f3iA16 VAL 141 HB -0.33 0.27 0.14 -0.04 2.12 2.16 2f3iA16 VAL 141 HG13 -0.18 -0.09 -0.06 -0.04 0.97 0.60 2f3iA16 VAL 141 HG23 -0.74 0.01 -0.32 -0.04 0.95 -0.14 2f3iA16 TYR 142 H 0.01 0.42 -0.44 -0.55 8.29 7.73 2f3iA16 TYR 142 HA 0.24 0.16 0.90 -0.75 4.56 5.10 2f3iA16 TYR 142 HB2 0.05 0.03 0.16 -0.04 3.06 3.25 2f3iA16 TYR 142 HB3 0.12 -0.03 0.10 -0.04 2.98 3.12 2f3iA16 TYR 142 HD2 -0.06 0.04 0.04 -0.04 7.15 7.13 2f3iA16 TYR 142 HE2 -0.17 0.04 0.00 -0.04 6.85 6.68 2f3iA16 LEU 143 H 0.13 0.64 0.26 -0.55 8.37 8.85 2f3iA16 LEU 143 HA 0.06 0.17 0.81 -0.75 4.35 4.64 2f3iA16 LEU 143 HB2 -0.09 -0.01 -0.00 -0.04 1.64 1.49 2f3iA16 LEU 143 HB3 -0.07 0.15 -0.40 -0.04 1.64 1.29 2f3iA16 LEU 143 HG -0.16 -0.00 -0.31 -0.04 1.64 1.12 2f3iA16 LEU 143 HD13 -0.70 -0.01 -0.24 -0.04 0.93 -0.05 2f3iA16 LEU 143 HD23 -0.09 0.05 -0.41 -0.04 0.89 0.40 2f3iA16 LEU 144 H 0.04 0.61 0.36 -0.55 8.37 8.84 2f3iA16 LEU 144 HA 0.05 0.23 0.83 -0.75 4.35 4.70 2f3iA16 LEU 144 HB2 0.06 -0.05 -0.13 -0.04 1.64 1.47 2f3iA16 LEU 144 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 2f3iA16 LEU 144 HG 0.07 0.02 -0.47 -0.04 1.64 1.22 2f3iA16 LEU 144 HD13 0.08 0.02 -0.35 -0.04 0.93 0.65 2f3iA16 LEU 144 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 2f3iA16 MET 145 H 0.15 0.51 0.10 -0.55 8.47 8.68 2f3iA16 MET 145 HA 0.08 0.31 1.00 -0.75 4.52 5.15 2f3iA16 MET 145 HB2 0.07 -0.04 -0.10 -0.04 2.15 2.04 2f3iA16 MET 145 HB3 0.20 -0.00 0.07 -0.04 2.03 2.26 2f3iA16 MET 145 HG2 0.08 0.02 -0.06 -0.04 2.63 2.64 2f3iA16 MET 145 HG3 -0.04 -0.06 -0.09 -0.04 2.56 2.33 2f3iA16 MET 145 HE3 -0.13 -0.02 -0.11 -0.04 2.10 1.80 2f3iA16 LYS 146 H 0.07 0.56 0.32 -0.55 8.42 8.82 2f3iA16 LYS 146 HA -0.00 0.21 0.39 -0.75 4.32 4.17 2f3iA16 LYS 146 HB2 0.05 0.15 0.30 -0.04 1.87 2.32 2f3iA16 LYS 146 HB3 0.09 -0.04 -0.14 -0.04 1.79 1.66 2f3iA16 LYS 146 HG2 0.06 -0.06 -0.23 -0.04 1.46 1.19 2f3iA16 LYS 146 HG3 0.05 0.12 -0.11 -0.04 1.46 1.47 2f3iA16 LYS 146 HD2 0.07 -0.06 -0.13 -0.04 1.69 1.53 2f3iA16 LYS 146 HD3 0.20 0.03 -0.03 -0.04 1.68 1.84 2f3iA16 LYS 146 HE2 0.13 0.26 -0.10 -0.04 2.99 3.24 2f3iA16 LYS 146 HE3 0.08 -0.11 -0.25 -0.04 2.99 2.67 2f3iA16 LYS 147 H -0.21 0.69 0.34 -0.55 8.42 8.69 2f3iA16 LYS 147 HA -0.11 0.02 0.66 -0.75 4.32 4.13 2f3iA16 LYS 147 HB2 -0.15 -0.05 0.17 -0.04 1.87 1.79 2f3iA16 LYS 147 HB3 -0.25 -0.02 0.22 -0.04 1.79 1.70 2f3iA16 LYS 147 HG2 -0.50 0.15 0.17 -0.04 1.46 1.23 2f3iA16 LYS 147 HG3 -0.09 0.14 -0.19 -0.04 1.46 1.29 2f3iA16 LYS 147 HD2 -0.38 -0.04 0.07 -0.04 1.69 1.29 2f3iA16 LYS 147 HD3 -0.17 -0.05 0.01 -0.04 1.68 1.43 2f3iA16 LYS 147 HE2 -0.10 -0.03 0.05 -0.04 2.99 2.86 2f3iA16 LYS 147 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.88 2f3iA16 LEU 148 H -0.10 0.08 0.07 -0.55 8.37 7.88 2f3iA16 LEU 148 HA -0.14 0.11 0.51 -0.75 4.35 4.08 2f3iA16 LEU 148 HB2 -0.25 -0.03 0.01 -0.04 1.64 1.34 2f3iA16 LEU 148 HB3 -0.07 0.07 -0.02 -0.04 1.64 1.58 2f3iA16 LEU 148 HG -0.07 0.01 -0.01 -0.04 1.64 1.53 2f3iA16 LEU 148 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.69 2f3iA16 LEU 148 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 2f3iA16 ALA 149 H -0.45 0.25 0.09 -0.55 8.40 7.74 2f3iA16 ALA 149 HA -0.07 0.05 0.53 -0.75 4.34 4.09 2f3iA16 ALA 149 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.32 2f3iA16 PHE 150 H 0.05 0.14 -0.01 -0.55 8.34 7.96 2f3iA16 PHE 150 HA -0.01 0.18 0.37 -0.75 4.62 4.40 2f3iA16 PHE 150 HB2 -0.02 0.01 -0.02 -0.04 3.15 3.08 2f3iA16 PHE 150 HB3 -0.02 0.03 0.05 -0.04 3.06 3.09 2f3iA16 PHE 150 HD2 -0.03 -0.00 -0.04 -0.04 7.28 7.17 2f3iA16 PHE 150 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 2f3iA16 PHE 150 HZ -0.04 -0.05 0.00 -0.04 7.32 7.19