============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 2 1.040 21.869 21.751 1.073 -99.200 -91.000 TRP6 2 1.020 21.668 19.413 0.957 -99.200 -91.000 PHE 8 1.000 21.193 18.031 -9.090 -99.200 -91.000 HIS 22 0.900 4.515 5.966 -7.264 -99.200 -91.000 TYR 46 0.840 9.626 12.121 -7.622 -99.200 -91.000 TYR 48 0.840 7.683 4.732 0.559 -99.200 -91.000 PHE 54 1.000 19.096 7.008 -4.680 -99.200 -91.000 TYR 100 0.840 0.690 16.661 2.900 -99.200 -91.000 TRP 114 1.040 11.553 21.554 0.500 -99.200 -91.000 TRP6 114 1.020 11.196 19.488 1.569 -99.200 -91.000 PHE 115 1.000 17.892 18.763 -3.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fe9A1 ASP 3 HA -0.02 -0.06 0.25 -0.75 4.63 4.04 3fe9A1 ASP 3 HB2 -0.07 -0.00 0.06 -0.04 2.71 2.66 3fe9A1 ASP 3 HB3 -0.09 0.01 0.08 -0.04 2.70 2.67 3fe9A1 TRP 4 H 0.05 0.15 0.10 -0.55 7.97 7.72 3fe9A1 TRP 4 HA -0.05 0.08 0.28 -0.75 4.62 4.17 3fe9A1 TRP 4 HB2 -0.05 -0.06 0.11 -0.04 3.23 3.18 3fe9A1 TRP 4 HB3 -0.04 -0.00 0.08 -0.04 3.23 3.22 3fe9A1 TRP 4 HD1 -0.05 0.02 0.08 -0.04 7.22 7.23 3fe9A1 TRP 4 HE1 -0.06 0.41 0.09 -0.04 10.20 10.60 3fe9A1 TRP 4 HE3 -0.08 -0.03 -0.10 -0.04 7.59 7.33 3fe9A1 TRP 4 HZ2 0.03 0.08 -0.03 -0.04 7.44 7.48 3fe9A1 TRP 4 HZ3 -0.07 0.05 -0.03 -0.04 7.13 7.04 3fe9A1 TRP 4 HH2 0.04 -0.02 -0.06 -0.04 7.19 7.10 3fe9A1 VAL 5 H -0.75 0.01 -0.37 -0.55 8.24 6.59 3fe9A1 VAL 5 HA -0.99 0.12 0.32 -0.75 4.13 2.83 3fe9A1 VAL 5 HB -0.63 -0.03 0.01 -0.04 2.12 1.43 3fe9A1 VAL 5 HG13 -0.66 0.01 -0.15 -0.04 0.97 0.12 3fe9A1 VAL 5 HG23 -2.22 -0.01 -0.05 -0.04 0.95 -1.37 3fe9A1 PRO 6 HA -0.05 0.23 0.59 -0.51 4.44 4.70 3fe9A1 PRO 6 HB2 -0.03 -0.19 0.05 -0.04 2.28 2.07 3fe9A1 PRO 6 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 3fe9A1 PRO 6 HG2 -0.05 -0.04 0.12 -0.04 2.03 2.01 3fe9A1 PRO 6 HG3 0.01 0.13 0.14 -0.04 2.03 2.27 3fe9A1 PRO 6 HD2 -0.26 0.00 0.22 -0.04 3.68 3.60 3fe9A1 PRO 6 HD3 -0.13 0.31 0.33 -0.04 3.65 4.12 3fe9A1 PRO 7 HA 0.28 0.12 0.27 -0.51 4.44 4.60 3fe9A1 PRO 7 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 3fe9A1 PRO 7 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 3fe9A1 PRO 7 HG2 -0.01 0.04 0.09 -0.04 2.03 2.12 3fe9A1 PRO 7 HG3 -0.01 0.12 0.09 -0.04 2.03 2.18 3fe9A1 PRO 7 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 3fe9A1 PRO 7 HD3 -0.01 0.25 0.26 -0.04 3.65 4.11 3fe9A1 GLU 8 H 0.02 0.15 -0.36 -0.55 8.60 7.87 3fe9A1 GLU 8 HA 0.04 0.06 0.35 -0.75 4.29 3.98 3fe9A1 GLU 8 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 3fe9A1 GLU 8 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 3fe9A1 GLU 8 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 3fe9A1 GLU 8 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 3fe9A1 VAL 9 H -0.08 0.45 -0.31 -0.55 8.24 7.75 3fe9A1 VAL 9 HA -0.15 0.06 0.31 -0.75 4.13 3.60 3fe9A1 VAL 9 HB -0.22 0.05 0.08 -0.04 2.12 1.99 3fe9A1 VAL 9 HG13 -0.72 0.10 -0.09 -0.04 0.97 0.22 3fe9A1 VAL 9 HG23 -0.31 -0.01 -0.03 -0.04 0.95 0.55 3fe9A1 PHE 10 H 0.10 0.36 -0.36 -0.55 8.34 7.89 3fe9A1 PHE 10 HA -0.02 0.04 0.21 -0.75 4.62 4.09 3fe9A1 PHE 10 HB2 -0.03 0.12 0.13 -0.04 3.15 3.33 3fe9A1 PHE 10 HB3 -0.01 -0.02 0.00 -0.04 3.06 2.98 3fe9A1 PHE 10 HD2 -0.03 0.06 0.02 -0.04 7.28 7.30 3fe9A1 PHE 10 HE2 -0.05 0.04 -0.14 -0.04 7.38 7.19 3fe9A1 PHE 10 HZ -0.10 0.04 -0.10 -0.04 7.32 7.12 3fe9A1 ASP 11 H 0.11 0.23 -0.08 -0.55 8.40 8.12 3fe9A1 ASP 11 HA 0.07 0.07 0.56 -0.75 4.63 4.58 3fe9A1 ASP 11 HB2 0.06 0.00 0.10 -0.04 2.71 2.83 3fe9A1 ASP 11 HB3 0.04 0.08 0.06 -0.04 2.70 2.84 3fe9A1 LEU 12 H 0.00 0.31 -0.27 -0.55 8.37 7.87 3fe9A1 LEU 12 HA 0.05 0.03 0.40 -0.75 4.35 4.07 3fe9A1 LEU 12 HB2 -0.06 0.09 0.17 -0.04 1.64 1.79 3fe9A1 LEU 12 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.51 3fe9A1 LEU 12 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 3fe9A1 LEU 12 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3fe9A1 LEU 12 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 3fe9A1 VAL 13 H -0.03 0.44 -0.28 -0.55 8.24 7.82 3fe9A1 VAL 13 HA 0.27 0.13 0.55 -0.75 4.13 4.32 3fe9A1 VAL 13 HB 0.00 -0.09 0.10 -0.04 2.12 2.09 3fe9A1 VAL 13 HG13 -0.48 0.06 -0.02 -0.04 0.97 0.48 3fe9A1 VAL 13 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 3fe9A1 ALA 14 H 0.07 0.40 -0.42 -0.55 8.40 7.90 3fe9A1 ALA 14 HA 0.07 0.01 0.18 -0.75 4.34 3.85 3fe9A1 ALA 14 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 3fe9A1 GLU 15 H 0.06 0.24 -0.12 -0.55 8.60 8.24 3fe9A1 GLU 15 HA 0.04 0.06 0.38 -0.75 4.29 4.01 3fe9A1 GLU 15 HB2 0.03 0.04 0.11 -0.04 2.09 2.22 3fe9A1 GLU 15 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3fe9A1 GLU 15 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.15 3fe9A1 GLU 15 HG3 0.01 -0.02 0.05 -0.04 2.34 2.35 3fe9A1 ASP 16 H 0.07 0.19 -0.13 -0.55 8.40 7.98 3fe9A1 ASP 16 HA 0.01 0.03 0.46 -0.75 4.63 4.38 3fe9A1 ASP 16 HB2 0.13 0.10 0.12 -0.04 2.71 3.02 3fe9A1 ASP 16 HB3 -0.00 0.00 0.01 -0.04 2.70 2.67 3fe9A1 LYS 17 H 0.10 0.70 -0.13 -0.55 8.42 8.53 3fe9A1 LYS 17 HA 0.18 0.01 0.41 -0.75 4.32 4.16 3fe9A1 LYS 17 HB2 0.11 0.00 0.03 -0.04 1.87 1.97 3fe9A1 LYS 17 HB3 0.10 0.00 0.09 -0.04 1.79 1.94 3fe9A1 LYS 17 HG2 0.14 0.00 -0.23 -0.04 1.46 1.33 3fe9A1 LYS 17 HG3 0.34 -0.01 -0.01 -0.04 1.46 1.74 3fe9A1 LYS 17 HD2 0.11 -0.03 -0.05 -0.04 1.69 1.68 3fe9A1 LYS 17 HD3 0.09 0.00 -0.05 -0.04 1.68 1.68 3fe9A1 LYS 17 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 3fe9A1 LYS 17 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 3fe9A1 ALA 18 H 0.07 0.55 -0.14 -0.55 8.40 8.33 3fe9A1 ALA 18 HA 0.06 -0.02 0.32 -0.75 4.34 3.96 3fe9A1 ALA 18 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 3fe9A1 ARG 19 H 0.05 0.48 -0.17 -0.55 8.46 8.27 3fe9A1 ARG 19 HA 0.02 0.00 0.35 -0.75 4.34 3.95 3fe9A1 ARG 19 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 3fe9A1 ARG 19 HB3 0.02 0.08 0.21 -0.04 1.80 2.06 3fe9A1 ARG 19 HG2 0.00 -0.01 -0.27 -0.04 1.67 1.35 3fe9A1 ARG 19 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 3fe9A1 ARG 19 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3fe9A1 ARG 19 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 3fe9A1 CYS 20 H 0.09 0.80 -0.05 -0.55 8.50 8.80 3fe9A1 CYS 20 HA 0.13 -0.02 0.33 -0.75 4.58 4.28 3fe9A1 CYS 20 HB2 0.14 0.10 0.13 -0.04 2.97 3.30 3fe9A1 CYS 20 HB3 0.15 -0.07 0.04 -0.04 2.97 3.05 3fe9A1 MET 21 H 0.21 0.65 -0.14 -0.55 8.47 8.64 3fe9A1 MET 21 HA 0.16 -0.07 0.48 -0.75 4.52 4.34 3fe9A1 MET 21 HB2 0.06 0.10 0.12 -0.04 2.15 2.38 3fe9A1 MET 21 HB3 0.00 0.09 0.02 -0.04 2.03 2.10 3fe9A1 MET 21 HG2 -0.25 -0.11 -0.06 -0.04 2.63 2.17 3fe9A1 MET 21 HG3 0.19 0.27 0.06 -0.04 2.56 3.03 3fe9A1 MET 21 HE3 -0.10 0.00 -0.28 -0.04 2.10 1.69 3fe9A1 SER 22 H 0.05 0.54 -0.13 -0.55 8.46 8.37 3fe9A1 SER 22 HA 0.01 0.01 0.44 -0.75 4.49 4.19 3fe9A1 SER 22 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 3fe9A1 SER 22 HB3 -0.00 0.00 0.20 -0.04 3.93 4.09 3fe9A1 GLU 23 H -0.05 0.62 -0.05 -0.55 8.60 8.56 3fe9A1 GLU 23 HA -0.15 0.01 0.35 -0.75 4.29 3.75 3fe9A1 GLU 23 HB2 -0.43 0.09 0.11 -0.04 2.09 1.82 3fe9A1 GLU 23 HB3 -0.66 -0.08 -0.01 -0.04 1.99 1.20 3fe9A1 GLU 23 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.16 3fe9A1 GLU 23 HG3 -0.08 0.16 0.06 -0.04 2.34 2.44 3fe9A1 HIS 24 H 0.00 0.29 -0.41 -0.55 8.41 7.74 3fe9A1 HIS 24 HA 0.05 0.15 0.64 -0.75 4.63 4.71 3fe9A1 HIS 24 HB2 0.12 0.11 0.05 -0.04 3.26 3.50 3fe9A1 HIS 24 HB3 0.08 -0.10 0.06 -0.04 3.20 3.20 3fe9A1 HIS 24 HD2 0.11 0.11 -0.03 -0.04 6.97 7.12 3fe9A1 HIS 24 HE1 0.06 -0.03 -0.08 -0.04 7.75 7.66 3fe9A1 GLY 25 H 0.04 0.38 -0.08 -0.55 8.43 8.22 3fe9A1 GLY 25 HA2 0.02 0.05 0.31 -0.51 4.01 3.89 3fe9A1 GLY 25 HA3 0.04 0.01 0.52 -0.51 4.01 4.06 3fe9A1 THR 26 H 0.07 0.29 0.05 -0.55 8.28 8.14 3fe9A1 THR 26 HA 0.00 -0.03 0.39 -0.75 4.39 4.00 3fe9A1 THR 26 HB -0.11 -0.08 0.06 -0.04 4.32 4.15 3fe9A1 THR 26 HG23 -0.31 -0.00 -0.05 -0.04 1.22 0.81 3fe9A1 THR 27 H -0.04 0.07 0.19 -0.55 8.28 7.95 3fe9A1 THR 27 HA -0.04 0.29 0.93 -0.75 4.39 4.82 3fe9A1 THR 27 HB -0.02 -0.02 0.15 -0.04 4.32 4.38 3fe9A1 THR 27 HG23 -0.01 0.07 -0.00 -0.04 1.22 1.24 3fe9A1 GLN 28 H -0.04 0.25 0.15 -0.55 8.47 8.28 3fe9A1 GLN 28 HA -0.08 0.12 0.46 -0.75 4.36 4.11 3fe9A1 GLN 28 HB2 -0.03 0.08 0.11 -0.04 2.15 2.27 3fe9A1 GLN 28 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 3fe9A1 GLN 28 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.41 3fe9A1 GLN 28 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 3fe9A1 GLN 28 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 3fe9A1 GLN 28 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 3fe9A1 ALA 29 H -0.02 0.10 -0.17 -0.55 8.40 7.77 3fe9A1 ALA 29 HA -0.00 0.12 0.36 -0.75 4.34 4.06 3fe9A1 ALA 29 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3fe9A1 GLN 30 H -0.03 0.11 -0.33 -0.55 8.47 7.68 3fe9A1 GLN 30 HA 0.01 0.07 0.43 -0.75 4.36 4.12 3fe9A1 GLN 30 HB2 -0.05 0.17 0.12 -0.04 2.15 2.35 3fe9A1 GLN 30 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 3fe9A1 GLN 30 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 3fe9A1 GLN 30 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 3fe9A1 GLN 30 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.81 3fe9A1 GLN 30 HE22 0.02 0.00 -0.01 -0.04 7.69 7.65 3fe9A1 ILE 31 H -0.07 0.34 -0.22 -0.55 8.25 7.75 3fe9A1 ILE 31 HA -0.02 0.05 0.43 -0.75 4.18 3.88 3fe9A1 ILE 31 HB -0.10 0.08 0.14 -0.04 1.89 1.97 3fe9A1 ILE 31 HG12 -0.41 0.02 -0.05 -0.04 1.49 1.00 3fe9A1 ILE 31 HG13 -0.32 -0.00 -0.03 -0.04 1.21 0.82 3fe9A1 ILE 31 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3fe9A1 ILE 31 HD13 -0.54 -0.01 -0.11 -0.04 0.88 0.19 3fe9A1 ASP 32 H -0.01 0.53 -0.10 -0.55 8.40 8.28 3fe9A1 ASP 32 HA 0.03 0.08 0.28 -0.75 4.63 4.27 3fe9A1 ASP 32 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 3fe9A1 ASP 32 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 3fe9A1 ASP 33 H 0.03 0.35 -0.36 -0.55 8.40 7.87 3fe9A1 ASP 33 HA 0.06 0.00 0.36 -0.75 4.63 4.30 3fe9A1 ASP 33 HB2 0.04 0.00 0.16 -0.04 2.71 2.86 3fe9A1 ASP 33 HB3 0.06 0.08 0.13 -0.04 2.70 2.92 3fe9A1 VAL 34 H 0.09 0.45 -0.07 -0.55 8.24 8.17 3fe9A1 VAL 34 HA 0.20 0.18 0.41 -0.75 4.13 4.16 3fe9A1 VAL 34 HB 0.17 -0.04 0.12 -0.04 2.12 2.33 3fe9A1 VAL 34 HG13 0.13 0.02 0.04 -0.04 0.97 1.12 3fe9A1 VAL 34 HG23 0.44 -0.01 -0.13 -0.04 0.95 1.20 3fe9A1 ASP 35 H 0.12 0.58 -0.21 -0.55 8.40 8.34 3fe9A1 ASP 35 HA 0.09 -0.06 0.36 -0.75 4.63 4.27 3fe9A1 ASP 35 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 3fe9A1 ASP 35 HB3 0.07 0.07 0.13 -0.04 2.70 2.93 3fe9A1 LYS 36 H 0.15 0.23 -0.46 -0.55 8.42 7.79 3fe9A1 LYS 36 HA 0.16 0.15 0.64 -0.75 4.32 4.52 3fe9A1 LYS 36 HB2 0.09 0.00 0.08 -0.04 1.87 2.01 3fe9A1 LYS 36 HB3 0.08 -0.05 0.13 -0.04 1.79 1.91 3fe9A1 LYS 36 HG2 0.07 -0.01 0.00 -0.04 1.46 1.48 3fe9A1 LYS 36 HG3 0.08 0.16 0.02 -0.04 1.46 1.68 3fe9A1 LYS 36 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 3fe9A1 LYS 36 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 3fe9A1 LYS 36 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 3fe9A1 LYS 36 HE3 0.04 0.01 -0.08 -0.04 2.99 2.91 3fe9A1 GLY 37 H 0.27 0.26 -0.50 -0.55 8.43 7.91 3fe9A1 GLY 37 HA2 -0.03 0.05 0.18 -0.51 4.01 3.70 3fe9A1 GLY 37 HA3 0.02 0.14 0.49 -0.51 4.01 4.15 3fe9A1 ASN 38 H 0.10 0.52 0.07 -0.55 8.53 8.67 3fe9A1 ASN 38 HA 0.02 0.17 0.88 -0.75 4.76 5.07 3fe9A1 ASN 38 HB2 0.06 -0.07 0.03 -0.04 2.88 2.86 3fe9A1 ASN 38 HB3 0.04 -0.06 -0.04 -0.04 2.79 2.70 3fe9A1 ASN 38 HD21 0.04 0.04 -0.08 -0.04 7.03 6.99 3fe9A1 ASN 38 HD22 0.05 -0.09 0.00 -0.04 7.74 7.66 3fe9A1 LEU 39 H 0.04 0.30 0.10 -0.55 8.37 8.26 3fe9A1 LEU 39 HA 0.11 0.00 0.66 -0.75 4.35 4.37 3fe9A1 LEU 39 HB2 0.14 0.00 -0.17 -0.04 1.64 1.56 3fe9A1 LEU 39 HB3 0.05 0.00 -0.06 -0.04 1.64 1.59 3fe9A1 LEU 39 HG 0.41 0.01 -0.31 -0.04 1.64 1.71 3fe9A1 LEU 39 HD13 0.20 -0.06 0.06 -0.04 0.93 1.08 3fe9A1 LEU 39 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 3fe9A1 VAL 40 H 0.12 0.20 0.17 -0.55 8.24 8.18 3fe9A1 VAL 40 HA 0.13 0.27 0.81 -0.75 4.13 4.58 3fe9A1 VAL 40 HB -0.02 -0.03 0.07 -0.04 2.12 2.09 3fe9A1 VAL 40 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 3fe9A1 VAL 40 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 3fe9A1 ASN 41 H -0.26 0.23 0.05 -0.55 8.53 8.00 3fe9A1 ASN 41 HA -0.67 0.11 0.42 -0.75 4.76 3.85 3fe9A1 ASN 41 HB2 -1.12 0.06 0.09 -0.04 2.88 1.88 3fe9A1 ASN 41 HB3 -0.35 0.03 0.20 -0.04 2.79 2.64 3fe9A1 ASN 41 HD21 -0.13 -0.05 0.03 -0.04 7.03 6.84 3fe9A1 ASN 41 HD22 -0.18 0.05 0.07 -0.04 7.74 7.64 3fe9A1 GLU 42 H -0.06 0.49 -0.17 -0.55 8.60 8.31 3fe9A1 GLU 42 HA -0.05 0.28 0.85 -0.75 4.29 4.62 3fe9A1 GLU 42 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 3fe9A1 GLU 42 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 3fe9A1 GLU 42 HG2 -0.03 -0.05 -0.20 -0.04 2.34 2.02 3fe9A1 GLU 42 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 3fe9A1 PRO 43 HA -0.01 -0.06 0.31 -0.51 4.44 4.17 3fe9A1 PRO 43 HB2 0.02 0.14 0.04 -0.04 2.28 2.43 3fe9A1 PRO 43 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 3fe9A1 PRO 43 HG2 -0.01 0.11 0.09 -0.04 2.03 2.19 3fe9A1 PRO 43 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 3fe9A1 PRO 43 HD2 -0.02 0.14 0.25 -0.04 3.68 4.00 3fe9A1 PRO 43 HD3 -0.05 0.33 0.19 -0.04 3.65 4.08 3fe9A1 SER 44 H 0.03 0.11 -0.26 -0.55 8.46 7.79 3fe9A1 SER 44 HA 0.10 0.29 0.35 -0.75 4.49 4.47 3fe9A1 SER 44 HB2 0.05 0.03 -0.26 -0.04 3.95 3.72 3fe9A1 SER 44 HB3 0.05 0.14 0.08 -0.04 3.93 4.16 3fe9A1 ILE 45 H 0.05 0.26 -0.21 -0.55 8.25 7.80 3fe9A1 ILE 45 HA 0.10 0.20 0.93 -0.75 4.18 4.65 3fe9A1 ILE 45 HB 0.04 -0.06 -0.00 -0.04 1.89 1.83 3fe9A1 ILE 45 HG12 0.09 0.08 -0.04 -0.04 1.49 1.58 3fe9A1 ILE 45 HG13 0.15 0.00 -0.15 -0.04 1.21 1.17 3fe9A1 ILE 45 HG23 0.07 0.00 0.10 -0.04 0.93 1.06 3fe9A1 ILE 45 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3fe9A1 THR 46 H 0.06 0.50 0.10 -0.55 8.28 8.39 3fe9A1 THR 46 HA 0.14 0.11 0.38 -0.75 4.39 4.26 3fe9A1 THR 46 HB 0.11 0.17 0.02 -0.04 4.32 4.58 3fe9A1 THR 46 HG23 0.11 0.02 0.00 -0.04 1.22 1.31 3fe9A1 CYS 47 H -0.01 0.67 -0.03 -0.55 8.50 8.58 3fe9A1 CYS 47 HA -0.07 -0.04 0.49 -0.75 4.58 4.21 3fe9A1 CYS 47 HB2 -0.28 0.25 0.05 -0.04 2.97 2.95 3fe9A1 CYS 47 HB3 -0.86 0.00 -0.02 -0.04 2.97 2.05 3fe9A1 TYR 48 H 0.10 0.19 -0.52 -0.55 8.29 7.50 3fe9A1 TYR 48 HA 0.06 0.07 0.45 -0.75 4.56 4.39 3fe9A1 TYR 48 HB2 0.07 0.10 0.08 -0.04 3.06 3.27 3fe9A1 TYR 48 HB3 0.03 0.15 0.14 -0.04 2.98 3.26 3fe9A1 TYR 48 HD2 0.05 0.01 -0.22 -0.04 7.15 6.95 3fe9A1 TYR 48 HE2 -0.01 0.09 -0.05 -0.04 6.85 6.84 3fe9A1 MET 49 H 0.15 0.46 -0.22 -0.55 8.47 8.31 3fe9A1 MET 49 HA -0.14 0.04 0.30 -0.75 4.52 3.96 3fe9A1 MET 49 HB2 0.12 0.08 0.13 -0.04 2.15 2.43 3fe9A1 MET 49 HB3 0.07 -0.00 -0.01 -0.04 2.03 2.06 3fe9A1 MET 49 HG2 0.14 -0.02 -0.02 -0.04 2.63 2.68 3fe9A1 MET 49 HG3 0.24 0.16 0.04 -0.04 2.56 2.96 3fe9A1 MET 49 HE3 0.21 -0.02 -0.13 -0.04 2.10 2.12 3fe9A1 TYR 50 H 0.11 0.48 -0.11 -0.55 8.29 8.21 3fe9A1 TYR 50 HA -0.02 0.02 0.36 -0.75 4.56 4.17 3fe9A1 TYR 50 HB2 -0.02 0.01 -0.02 -0.04 3.06 2.99 3fe9A1 TYR 50 HB3 -0.08 0.05 0.07 -0.04 2.98 2.98 3fe9A1 TYR 50 HD2 -0.02 0.05 -0.14 -0.04 7.15 7.00 3fe9A1 TYR 50 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 3fe9A1 CYS 51 H -0.03 0.63 -0.27 -0.55 8.50 8.28 3fe9A1 CYS 51 HA -0.10 -0.03 0.35 -0.75 4.58 4.04 3fe9A1 CYS 51 HB2 0.10 0.08 0.13 -0.04 2.97 3.24 3fe9A1 CYS 51 HB3 -0.06 0.15 0.20 -0.04 2.97 3.22 3fe9A1 LEU 52 H -0.29 0.55 -0.16 -0.55 8.37 7.92 3fe9A1 LEU 52 HA -0.08 0.02 0.38 -0.75 4.35 3.91 3fe9A1 LEU 52 HB2 -0.55 0.10 0.07 -0.04 1.64 1.21 3fe9A1 LEU 52 HB3 -0.24 0.04 0.03 -0.04 1.64 1.42 3fe9A1 LEU 52 HG -0.03 -0.01 -0.05 -0.04 1.64 1.50 3fe9A1 LEU 52 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 3fe9A1 LEU 52 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 3fe9A1 LEU 53 H -0.16 0.58 -0.11 -0.55 8.37 8.13 3fe9A1 LEU 53 HA -0.02 0.04 0.38 -0.75 4.35 4.00 3fe9A1 LEU 53 HB2 -0.18 0.12 0.10 -0.04 1.64 1.65 3fe9A1 LEU 53 HB3 -0.08 -0.13 -0.12 -0.04 1.64 1.27 3fe9A1 LEU 53 HG -0.07 0.13 0.05 -0.04 1.64 1.71 3fe9A1 LEU 53 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3fe9A1 LEU 53 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3fe9A1 GLU 54 H -0.34 0.63 -0.25 -0.55 8.60 8.09 3fe9A1 GLU 54 HA -0.20 0.02 0.32 -0.75 4.29 3.67 3fe9A1 GLU 54 HB2 -0.83 0.03 0.03 -0.04 2.09 1.28 3fe9A1 GLU 54 HB3 -0.30 0.12 0.09 -0.04 1.99 1.86 3fe9A1 GLU 54 HG2 -0.13 0.05 -0.01 -0.04 2.34 2.22 3fe9A1 GLU 54 HG3 -0.09 -0.06 -0.08 -0.04 2.34 2.07 3fe9A1 ALA 55 H -0.15 0.41 -0.29 -0.55 8.40 7.82 3fe9A1 ALA 55 HA -0.24 -0.00 0.33 -0.75 4.34 3.66 3fe9A1 ALA 55 HB3 -0.28 0.03 0.13 -0.04 1.41 1.25 3fe9A1 PHE 56 H -0.00 0.33 -0.49 -0.55 8.34 7.62 3fe9A1 PHE 56 HA -0.04 0.17 0.80 -0.75 4.62 4.80 3fe9A1 PHE 56 HB2 -0.07 0.05 0.08 -0.04 3.15 3.17 3fe9A1 PHE 56 HB3 -0.04 -0.03 0.15 -0.04 3.06 3.10 3fe9A1 PHE 56 HD2 -0.06 0.15 0.00 -0.04 7.28 7.33 3fe9A1 PHE 56 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 3fe9A1 PHE 56 HZ -0.04 0.05 -0.05 -0.04 7.32 7.24 3fe9A1 SER 57 H -0.06 0.47 -0.27 -0.55 8.46 8.04 3fe9A1 SER 57 HA -0.03 0.11 0.34 -0.75 4.49 4.16 3fe9A1 SER 57 HB2 0.02 0.15 -0.07 -0.04 3.95 4.00 3fe9A1 SER 57 HB3 -0.00 -0.10 0.17 -0.04 3.93 3.96 3fe9A1 LEU 58 H 0.00 0.50 -0.16 -0.55 8.37 8.16 3fe9A1 LEU 58 HA 0.02 0.08 0.59 -0.75 4.35 4.28 3fe9A1 LEU 58 HB2 -0.00 0.04 0.03 -0.04 1.64 1.67 3fe9A1 LEU 58 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 3fe9A1 LEU 58 HG 0.06 0.20 -0.20 -0.04 1.64 1.66 3fe9A1 LEU 58 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3fe9A1 LEU 58 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3fe9A1 VAL 59 H -0.05 0.23 -0.16 -0.55 8.24 7.71 3fe9A1 VAL 59 HA 0.02 0.32 0.64 -0.75 4.13 4.36 3fe9A1 VAL 59 HB 0.11 -0.12 -0.05 -0.04 2.12 2.01 3fe9A1 VAL 59 HG13 0.04 -0.01 -0.36 -0.04 0.97 0.61 3fe9A1 VAL 59 HG23 -0.26 -0.02 -0.22 -0.04 0.95 0.41 3fe9A1 ASP 60 H 0.06 0.31 0.13 -0.55 8.40 8.35 3fe9A1 ASP 60 HA 0.03 0.30 0.79 -0.75 4.63 5.00 3fe9A1 ASP 60 HB2 0.03 -0.06 0.19 -0.04 2.71 2.84 3fe9A1 ASP 60 HB3 0.03 0.13 0.02 -0.04 2.70 2.84 3fe9A1 ASP 61 H 0.05 0.21 0.14 -0.55 8.40 8.25 3fe9A1 ASP 61 HA 0.15 0.16 0.32 -0.75 4.63 4.50 3fe9A1 ASP 61 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 3fe9A1 ASP 61 HB3 0.05 0.03 0.12 -0.04 2.70 2.86 3fe9A1 GLU 62 H 0.07 -0.06 -0.49 -0.55 8.60 7.57 3fe9A1 GLU 62 HA -0.01 0.22 0.75 -0.75 4.29 4.50 3fe9A1 GLU 62 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 3fe9A1 GLU 62 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 3fe9A1 GLU 62 HG2 -0.00 0.15 -0.10 -0.04 2.34 2.35 3fe9A1 GLU 62 HG3 0.01 -0.08 -0.28 -0.04 2.34 1.96 3fe9A1 ALA 63 H 0.18 0.45 -0.23 -0.55 8.40 8.25 3fe9A1 ALA 63 HA 0.25 0.08 0.21 -0.75 4.34 4.12 3fe9A1 ALA 63 HB3 0.08 0.04 -0.08 -0.04 1.41 1.40 3fe9A1 ASN 64 H 0.07 -0.12 -0.40 -0.55 8.53 7.53 3fe9A1 ASN 64 HA 0.04 0.15 0.78 -0.75 4.76 4.98 3fe9A1 ASN 64 HB2 0.03 -0.13 0.01 -0.04 2.88 2.75 3fe9A1 ASN 64 HB3 0.03 0.11 -0.03 -0.04 2.79 2.86 3fe9A1 ASN 64 HD21 0.02 0.08 -0.06 -0.04 7.03 7.02 3fe9A1 ASN 64 HD22 0.03 -0.13 -0.06 -0.04 7.74 7.54 3fe9A1 VAL 65 H 0.03 0.14 0.14 -0.55 8.24 8.00 3fe9A1 VAL 65 HA 0.03 0.30 0.68 -0.75 4.13 4.39 3fe9A1 VAL 65 HB 0.03 -0.04 0.10 -0.04 2.12 2.16 3fe9A1 VAL 65 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 3fe9A1 VAL 65 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 3fe9A1 ASP 66 H 0.02 0.70 0.14 -0.55 8.40 8.71 3fe9A1 ASP 66 HA 0.01 0.08 0.79 -0.75 4.63 4.75 3fe9A1 ASP 66 HB2 0.01 0.06 0.00 -0.04 2.71 2.74 3fe9A1 ASP 66 HB3 0.01 0.12 0.25 -0.04 2.70 3.04 3fe9A1 GLU 67 H 0.01 0.29 0.10 -0.55 8.60 8.45 3fe9A1 GLU 67 HA 0.01 0.09 0.15 -0.75 4.29 3.78 3fe9A1 GLU 67 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3fe9A1 GLU 67 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 3fe9A1 GLU 67 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 3fe9A1 GLU 67 HG3 0.01 0.09 0.02 -0.04 2.34 2.42 3fe9A1 ASP 68 H 0.01 0.08 -0.13 -0.55 8.40 7.81 3fe9A1 ASP 68 HA 0.00 0.11 0.32 -0.75 4.63 4.31 3fe9A1 ASP 68 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 3fe9A1 ASP 68 HB3 0.00 0.07 -0.02 -0.04 2.70 2.71 3fe9A1 ILE 69 H 0.01 0.08 -0.26 -0.55 8.25 7.53 3fe9A1 ILE 69 HA 0.01 0.08 0.38 -0.75 4.18 3.91 3fe9A1 ILE 69 HB 0.02 0.09 0.13 -0.04 1.89 2.08 3fe9A1 ILE 69 HG12 0.01 -0.16 0.02 -0.04 1.49 1.32 3fe9A1 ILE 69 HG13 0.01 0.16 0.05 -0.04 1.21 1.39 3fe9A1 ILE 69 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 3fe9A1 ILE 69 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 3fe9A1 MET 70 H 0.01 0.44 -0.17 -0.55 8.47 8.20 3fe9A1 MET 70 HA 0.02 0.00 0.36 -0.75 4.52 4.14 3fe9A1 MET 70 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 3fe9A1 MET 70 HB3 0.01 0.00 0.12 -0.04 2.03 2.11 3fe9A1 MET 70 HG2 0.01 0.00 -0.08 -0.04 2.63 2.53 3fe9A1 MET 70 HG3 -0.00 0.00 -0.24 -0.04 2.56 2.27 3fe9A1 MET 70 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.05 3fe9A1 LEU 71 H -0.00 0.68 -0.05 -0.55 8.37 8.45 3fe9A1 LEU 71 HA -0.03 0.01 0.39 -0.75 4.35 3.97 3fe9A1 LEU 71 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 3fe9A1 LEU 71 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 3fe9A1 LEU 71 HG -0.01 0.12 0.05 -0.04 1.64 1.76 3fe9A1 LEU 71 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3fe9A1 LEU 71 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3fe9A1 GLY 72 H 0.00 0.32 -0.47 -0.55 8.43 7.73 3fe9A1 GLY 72 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 3fe9A1 GLY 72 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 3fe9A1 LEU 73 H 0.01 0.32 -0.42 -0.55 8.37 7.73 3fe9A1 LEU 73 HA 0.03 0.05 0.52 -0.75 4.35 4.19 3fe9A1 LEU 73 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 3fe9A1 LEU 73 HB3 0.04 -0.09 0.05 -0.04 1.64 1.60 3fe9A1 LEU 73 HG 0.02 0.21 0.02 -0.04 1.64 1.85 3fe9A1 LEU 73 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 3fe9A1 LEU 73 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3fe9A1 LEU 74 H -0.01 0.25 -0.19 -0.55 8.37 7.89 3fe9A1 LEU 74 HA 0.03 0.09 0.56 -0.75 4.35 4.28 3fe9A1 LEU 74 HB2 -0.09 0.04 0.03 -0.04 1.64 1.58 3fe9A1 LEU 74 HB3 -0.22 -0.06 0.00 -0.04 1.64 1.32 3fe9A1 LEU 74 HG -0.05 0.14 -0.01 -0.04 1.64 1.68 3fe9A1 LEU 74 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.63 3fe9A1 LEU 74 HD23 -0.27 -0.00 -0.07 -0.04 0.89 0.50 3fe9A1 PRO 75 HA 0.01 0.17 0.52 -0.51 4.44 4.64 3fe9A1 PRO 75 HB2 0.02 -0.17 0.11 -0.04 2.28 2.19 3fe9A1 PRO 75 HB3 0.08 0.12 0.16 -0.04 2.02 2.34 3fe9A1 PRO 75 HG2 -0.09 -0.09 0.03 -0.04 2.03 1.85 3fe9A1 PRO 75 HG3 0.24 0.19 0.11 -0.04 2.03 2.53 3fe9A1 PRO 75 HD2 -0.27 0.06 0.20 -0.04 3.68 3.63 3fe9A1 PRO 75 HD3 0.22 0.27 0.22 -0.04 3.65 4.31 3fe9A1 ASP 76 H -0.00 0.17 0.19 -0.55 8.40 8.21 3fe9A1 ASP 76 HA -0.03 0.15 0.33 -0.75 4.63 4.34 3fe9A1 ASP 76 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 3fe9A1 ASP 76 HB3 -0.01 0.07 0.14 -0.04 2.70 2.86 3fe9A1 GLN 77 H -0.03 0.12 -0.11 -0.55 8.47 7.91 3fe9A1 GLN 77 HA -0.03 0.10 0.34 -0.75 4.36 4.01 3fe9A1 GLN 77 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 3fe9A1 GLN 77 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3fe9A1 GLN 77 HG2 -0.07 0.05 -0.28 -0.04 2.40 2.06 3fe9A1 GLN 77 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.36 3fe9A1 GLN 77 HE21 0.09 0.05 0.02 -0.04 6.97 7.09 3fe9A1 GLN 77 HE22 0.07 0.04 -0.03 -0.04 7.69 7.72 3fe9A1 LEU 78 H -0.10 0.35 -0.75 -0.55 8.37 7.33 3fe9A1 LEU 78 HA -0.15 0.17 0.84 -0.75 4.35 4.45 3fe9A1 LEU 78 HB2 -0.28 0.16 -0.02 -0.04 1.64 1.46 3fe9A1 LEU 78 HB3 -0.32 -0.03 0.05 -0.04 1.64 1.30 3fe9A1 LEU 78 HG -0.32 -0.08 -0.18 -0.04 1.64 1.02 3fe9A1 LEU 78 HD13 -1.31 0.02 -0.01 -0.04 0.93 -0.42 3fe9A1 LEU 78 HD23 -0.29 0.02 -0.03 -0.04 0.89 0.55 3fe9A1 GLN 79 H -0.07 0.42 -0.09 -0.55 8.47 8.18 3fe9A1 GLN 79 HA -0.06 0.10 0.28 -0.75 4.36 3.92 3fe9A1 GLN 79 HB2 -0.04 0.01 0.16 -0.04 2.15 2.25 3fe9A1 GLN 79 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.92 3fe9A1 GLN 79 HG2 -0.05 0.12 0.08 -0.04 2.40 2.52 3fe9A1 GLN 79 HG3 -0.03 -0.05 0.05 -0.04 2.39 2.32 3fe9A1 GLN 79 HE21 -0.03 0.74 0.15 -0.04 6.97 7.79 3fe9A1 GLN 79 HE22 -0.04 0.13 -0.28 -0.04 7.69 7.45 3fe9A1 GLU 80 H -0.04 0.20 -0.07 -0.55 8.60 8.14 3fe9A1 GLU 80 HA -0.03 0.10 0.46 -0.75 4.29 4.07 3fe9A1 GLU 80 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 3fe9A1 GLU 80 HB3 -0.02 0.04 -0.00 -0.04 1.99 1.96 3fe9A1 GLU 80 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 3fe9A1 GLU 80 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 3fe9A1 ARG 81 H -0.06 0.12 -0.31 -0.55 8.46 7.66 3fe9A1 ARG 81 HA -0.03 0.07 0.41 -0.75 4.34 4.04 3fe9A1 ARG 81 HB2 -0.05 0.01 0.09 -0.04 1.90 1.90 3fe9A1 ARG 81 HB3 -0.09 0.09 0.10 -0.04 1.80 1.87 3fe9A1 ARG 81 HG2 -0.05 0.01 -0.13 -0.04 1.67 1.46 3fe9A1 ARG 81 HG3 -0.03 0.00 0.05 -0.04 1.67 1.65 3fe9A1 ARG 81 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.15 3fe9A1 ARG 81 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.10 3fe9A1 ALA 82 H -0.07 0.59 -0.16 -0.55 8.40 8.21 3fe9A1 ALA 82 HA -0.04 0.02 0.36 -0.75 4.34 3.93 3fe9A1 ALA 82 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 3fe9A1 GLN 83 H -0.03 0.50 -0.20 -0.55 8.47 8.19 3fe9A1 GLN 83 HA -0.01 -0.01 0.39 -0.75 4.36 3.97 3fe9A1 GLN 83 HB2 -0.02 0.09 0.17 -0.04 2.15 2.34 3fe9A1 GLN 83 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 3fe9A1 GLN 83 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 3fe9A1 GLN 83 HG3 -0.02 0.20 0.09 -0.04 2.39 2.62 3fe9A1 GLN 83 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.79 3fe9A1 GLN 83 HE22 -0.02 0.05 -0.16 -0.04 7.69 7.51 3fe9A1 SER 84 H -0.02 0.43 -0.34 -0.55 8.46 7.99 3fe9A1 SER 84 HA -0.01 0.01 0.41 -0.75 4.49 4.14 3fe9A1 SER 84 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 3fe9A1 SER 84 HB3 -0.02 0.14 0.22 -0.04 3.93 4.23 3fe9A1 VAL 85 H -0.01 0.68 0.02 -0.55 8.24 8.38 3fe9A1 VAL 85 HA -0.01 0.05 0.39 -0.75 4.13 3.81 3fe9A1 VAL 85 HB 0.00 0.02 0.13 -0.04 2.12 2.22 3fe9A1 VAL 85 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3fe9A1 VAL 85 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.93 3fe9A1 MET 86 H -0.00 0.72 -0.14 -0.55 8.47 8.50 3fe9A1 MET 86 HA 0.01 -0.03 0.40 -0.75 4.52 4.14 3fe9A1 MET 86 HB2 -0.00 0.11 0.10 -0.04 2.15 2.33 3fe9A1 MET 86 HB3 0.01 -0.09 0.02 -0.04 2.03 1.93 3fe9A1 MET 86 HG2 0.02 -0.05 -0.04 -0.04 2.63 2.51 3fe9A1 MET 86 HG3 0.00 0.19 0.03 -0.04 2.56 2.74 3fe9A1 MET 86 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 3fe9A1 GLY 87 H -0.00 0.38 -0.40 -0.55 8.43 7.86 3fe9A1 GLY 87 HA2 -0.00 -0.02 0.44 -0.51 4.01 3.92 3fe9A1 GLY 87 HA3 -0.00 0.01 0.35 -0.51 4.01 3.85 3fe9A1 LYS 88 H -0.01 0.33 -0.24 -0.55 8.42 7.95 3fe9A1 LYS 88 HA -0.01 0.05 0.54 -0.75 4.32 4.15 3fe9A1 LYS 88 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.84 3fe9A1 LYS 88 HB3 -0.01 0.11 0.18 -0.04 1.79 2.02 3fe9A1 LYS 88 HG2 -0.02 0.01 -0.25 -0.04 1.46 1.16 3fe9A1 LYS 88 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 3fe9A1 LYS 88 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 3fe9A1 LYS 88 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 3fe9A1 LYS 88 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3fe9A1 LYS 88 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 3fe9A1 CYS 89 H -0.00 0.35 -0.02 -0.55 8.50 8.29 3fe9A1 CYS 89 HA -0.01 0.11 0.29 -0.75 4.58 4.22 3fe9A1 CYS 89 HB2 0.01 -0.02 -0.05 -0.04 2.97 2.87 3fe9A1 CYS 89 HB3 -0.00 -0.09 0.05 -0.04 2.97 2.89 3fe9A1 LEU 90 H 0.00 0.48 -0.12 -0.55 8.37 8.18 3fe9A1 LEU 90 HA 0.01 0.03 0.72 -0.75 4.35 4.35 3fe9A1 LEU 90 HB2 0.01 0.19 0.07 -0.04 1.64 1.87 3fe9A1 LEU 90 HB3 0.01 -0.15 0.10 -0.04 1.64 1.56 3fe9A1 LEU 90 HG 0.02 -0.00 -0.05 -0.04 1.64 1.56 3fe9A1 LEU 90 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3fe9A1 LEU 90 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3fe9A1 PRO 91 HA 0.01 -0.08 0.43 -0.51 4.44 4.29 3fe9A1 PRO 91 HB2 0.01 0.14 0.01 -0.04 2.28 2.40 3fe9A1 PRO 91 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 3fe9A1 PRO 91 HG2 0.01 0.05 0.00 -0.04 2.03 2.04 3fe9A1 PRO 91 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 3fe9A1 PRO 91 HD2 0.00 0.16 0.29 -0.04 3.68 4.09 3fe9A1 PRO 91 HD3 0.00 0.04 0.21 -0.04 3.65 3.86 3fe9A1 THR 92 H 0.02 -0.02 0.21 -0.55 8.28 7.94 3fe9A1 THR 92 HA 0.02 0.19 0.64 -0.75 4.39 4.49 3fe9A1 THR 92 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 3fe9A1 THR 92 HG23 0.04 -0.01 0.11 -0.04 1.22 1.32 3fe9A1 SER 93 H 0.02 0.29 0.27 -0.55 8.46 8.49 3fe9A1 SER 93 HA 0.01 0.10 0.46 -0.75 4.49 4.30 3fe9A1 SER 93 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 3fe9A1 SER 93 HB3 0.01 0.15 -0.06 -0.04 3.93 3.99 3fe9A1 GLY 94 H 0.01 0.37 0.18 -0.55 8.43 8.44 3fe9A1 GLY 94 HA2 0.03 0.08 0.27 -0.51 4.01 3.89 3fe9A1 GLY 94 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 3fe9A1 SER 95 H 0.01 0.10 0.12 -0.55 8.46 8.14 3fe9A1 SER 95 HA -0.00 0.16 0.28 -0.75 4.49 4.17 3fe9A1 SER 95 HB2 -0.01 0.06 0.08 -0.04 3.95 4.03 3fe9A1 SER 95 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 3fe9A1 ASP 96 H -0.01 0.09 -0.12 -0.55 8.40 7.81 3fe9A1 ASP 96 HA -0.04 0.24 0.35 -0.75 4.63 4.42 3fe9A1 ASP 96 HB2 -0.07 -0.11 0.17 -0.04 2.71 2.66 3fe9A1 ASP 96 HB3 -0.04 0.28 0.08 -0.04 2.70 2.99 3fe9A1 ASN 97 H -0.15 0.24 0.09 -0.55 8.53 8.17 3fe9A1 ASN 97 HA -0.16 0.17 0.12 -0.75 4.76 4.14 3fe9A1 ASN 97 HB2 -0.52 -0.02 0.08 -0.04 2.88 2.38 3fe9A1 ASN 97 HB3 -1.21 0.04 -0.10 -0.04 2.79 1.48 3fe9A1 ASN 97 HD21 -0.12 0.52 -0.01 -0.04 7.03 7.37 3fe9A1 ASN 97 HD22 -0.48 -0.04 -0.03 -0.04 7.74 7.15 3fe9A1 CYS 98 H -0.15 0.10 -0.14 -0.55 8.50 7.76 3fe9A1 CYS 98 HA -0.01 0.19 0.27 -0.75 4.58 4.27 3fe9A1 CYS 98 HB2 -0.04 -0.00 -0.02 -0.04 2.97 2.86 3fe9A1 CYS 98 HB3 -0.02 -0.06 -0.18 -0.04 2.97 2.67 3fe9A1 ASN 99 H -0.02 0.04 -0.34 -0.55 8.53 7.67 3fe9A1 ASN 99 HA 0.09 0.07 0.37 -0.75 4.76 4.54 3fe9A1 ASN 99 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 3fe9A1 ASN 99 HB3 0.01 -0.19 0.11 -0.04 2.79 2.68 3fe9A1 ASN 99 HD21 0.08 0.09 0.05 -0.04 7.03 7.21 3fe9A1 ASN 99 HD22 -0.03 -0.03 0.06 -0.04 7.74 7.70 3fe9A1 LYS 100 H 0.01 0.52 -0.28 -0.55 8.42 8.11 3fe9A1 LYS 100 HA 0.05 0.27 0.25 -0.75 4.32 4.13 3fe9A1 LYS 100 HB2 0.01 0.08 0.03 -0.04 1.87 1.96 3fe9A1 LYS 100 HB3 0.04 0.04 -0.09 -0.04 1.79 1.74 3fe9A1 LYS 100 HG2 0.02 -0.12 -0.52 -0.04 1.46 0.79 3fe9A1 LYS 100 HG3 0.00 -0.07 -0.32 -0.04 1.46 1.04 3fe9A1 LYS 100 HD2 -0.02 -0.11 -0.34 -0.04 1.69 1.18 3fe9A1 LYS 100 HD3 0.02 0.11 -0.20 -0.04 1.68 1.57 3fe9A1 LYS 100 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.79 3fe9A1 LYS 100 HE3 -0.01 0.00 -0.22 -0.04 2.99 2.72 3fe9A1 ILE 101 H 0.08 0.35 -0.29 -0.55 8.25 7.84 3fe9A1 ILE 101 HA 0.10 0.08 0.42 -0.75 4.18 4.03 3fe9A1 ILE 101 HB 0.14 0.08 0.15 -0.04 1.89 2.22 3fe9A1 ILE 101 HG12 0.20 0.23 0.04 -0.04 1.49 1.91 3fe9A1 ILE 101 HG13 0.28 -0.08 -0.05 -0.04 1.21 1.33 3fe9A1 ILE 101 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.87 3fe9A1 ILE 101 HD13 0.14 -0.00 -0.13 -0.04 0.88 0.85 3fe9A1 TYR 102 H 0.20 0.47 -0.08 -0.55 8.29 8.33 3fe9A1 TYR 102 HA 0.06 0.00 0.45 -0.75 4.56 4.31 3fe9A1 TYR 102 HB2 0.03 -0.08 0.06 -0.04 3.06 3.02 3fe9A1 TYR 102 HB3 0.02 0.11 0.18 -0.04 2.98 3.25 3fe9A1 TYR 102 HD2 0.02 0.04 -0.12 -0.04 7.15 7.05 3fe9A1 TYR 102 HE2 0.00 0.03 -0.32 -0.04 6.85 6.52 3fe9A1 ASN 103 H 0.10 0.53 -0.14 -0.55 8.53 8.48 3fe9A1 ASN 103 HA -0.26 -0.03 0.31 -0.75 4.76 4.03 3fe9A1 ASN 103 HB2 0.02 0.19 0.27 -0.04 2.88 3.32 3fe9A1 ASN 103 HB3 -0.02 0.00 0.09 -0.04 2.79 2.82 3fe9A1 ASN 103 HD21 0.09 -0.19 0.04 -0.04 7.03 6.94 3fe9A1 ASN 103 HD22 0.06 0.52 0.23 -0.04 7.74 8.51 3fe9A1 LEU 104 H 0.01 0.41 -0.19 -0.55 8.37 8.06 3fe9A1 LEU 104 HA -0.01 0.11 0.49 -0.75 4.35 4.18 3fe9A1 LEU 104 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 3fe9A1 LEU 104 HB3 0.07 0.00 0.18 -0.04 1.64 1.85 3fe9A1 LEU 104 HG 0.09 -0.03 -0.28 -0.04 1.64 1.39 3fe9A1 LEU 104 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 3fe9A1 LEU 104 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 3fe9A1 ALA 105 H 0.03 0.71 -0.07 -0.55 8.40 8.52 3fe9A1 ALA 105 HA 0.21 -0.00 0.34 -0.75 4.34 4.13 3fe9A1 ALA 105 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 3fe9A1 LYS 106 H -0.31 0.50 -0.09 -0.55 8.42 7.98 3fe9A1 LYS 106 HA -0.36 0.00 0.34 -0.75 4.32 3.55 3fe9A1 LYS 106 HB2 -0.30 0.09 0.09 -0.04 1.87 1.70 3fe9A1 LYS 106 HB3 -0.25 -0.02 0.02 -0.04 1.79 1.50 3fe9A1 LYS 106 HG2 -0.45 -0.10 0.03 -0.04 1.46 0.91 3fe9A1 LYS 106 HG3 -0.96 0.13 -0.01 -0.04 1.46 0.58 3fe9A1 LYS 106 HD2 -0.28 -0.04 -0.06 -0.04 1.69 1.26 3fe9A1 LYS 106 HD3 -0.32 -0.02 -0.02 -0.04 1.68 1.27 3fe9A1 LYS 106 HE2 -0.13 0.01 0.01 -0.04 2.99 2.84 3fe9A1 LYS 106 HE3 -0.20 0.01 0.03 -0.04 2.99 2.78 3fe9A1 CYS 107 H -0.17 0.51 -0.18 -0.55 8.50 8.11 3fe9A1 CYS 107 HA -0.11 -0.03 0.37 -0.75 4.58 4.06 3fe9A1 CYS 107 HB2 -0.07 0.06 0.16 -0.04 2.97 3.07 3fe9A1 CYS 107 HB3 -0.06 0.10 0.19 -0.04 2.97 3.17 3fe9A1 VAL 108 H -0.09 0.72 -0.12 -0.55 8.24 8.19 3fe9A1 VAL 108 HA -0.01 0.01 0.45 -0.75 4.13 3.82 3fe9A1 VAL 108 HB 0.15 0.09 0.11 -0.04 2.12 2.42 3fe9A1 VAL 108 HG13 0.31 -0.03 -0.16 -0.04 0.97 1.05 3fe9A1 VAL 108 HG23 0.09 0.03 -0.04 -0.04 0.95 0.98 3fe9A1 GLN 109 H -0.59 0.88 0.05 -0.55 8.47 8.27 3fe9A1 GLN 109 HA -0.49 -0.00 0.28 -0.75 4.36 3.39 3fe9A1 GLN 109 HB2 -2.13 -0.03 0.02 -0.04 2.15 -0.03 3fe9A1 GLN 109 HB3 -0.71 0.03 0.06 -0.04 2.02 1.35 3fe9A1 GLN 109 HG2 -0.89 -0.01 0.04 -0.04 2.40 1.50 3fe9A1 GLN 109 HG3 -1.07 -0.05 -0.03 -0.04 2.39 1.19 3fe9A1 GLN 109 HE21 -0.10 -0.03 -0.00 -0.04 6.97 6.79 3fe9A1 GLN 109 HE22 -0.10 0.04 0.02 -0.04 7.69 7.60 3fe9A1 GLU 110 H -0.24 0.65 -0.29 -0.55 8.60 8.18 3fe9A1 GLU 110 HA -0.12 -0.01 0.34 -0.75 4.29 3.75 3fe9A1 GLU 110 HB2 -0.14 -0.04 0.08 -0.04 2.09 1.94 3fe9A1 GLU 110 HB3 -0.11 0.14 0.13 -0.04 1.99 2.10 3fe9A1 GLU 110 HG2 -0.06 0.01 -0.11 -0.04 2.34 2.13 3fe9A1 GLU 110 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 3fe9A1 SER 111 H -0.09 0.32 -0.32 -0.55 8.46 7.83 3fe9A1 SER 111 HA -0.03 0.02 0.40 -0.75 4.49 4.12 3fe9A1 SER 111 HB2 -0.02 0.06 0.16 -0.04 3.95 4.11 3fe9A1 SER 111 HB3 -0.01 -0.12 0.06 -0.04 3.93 3.82 3fe9A1 ALA 112 H -0.02 0.42 -0.32 -0.55 8.40 7.94 3fe9A1 ALA 112 HA 0.03 0.09 0.70 -0.75 4.34 4.40 3fe9A1 ALA 112 HB3 0.06 -0.01 0.00 -0.04 1.41 1.43 3fe9A1 PRO 113 HA 0.07 0.12 0.41 -0.51 4.44 4.53 3fe9A1 PRO 113 HB2 0.04 -0.03 0.01 -0.04 2.28 2.27 3fe9A1 PRO 113 HB3 -0.02 0.10 0.14 -0.04 2.02 2.20 3fe9A1 PRO 113 HG2 0.02 -0.08 0.07 -0.04 2.03 2.01 3fe9A1 PRO 113 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 3fe9A1 PRO 113 HD2 0.01 0.08 -0.07 -0.04 3.68 3.66 3fe9A1 PRO 113 HD3 -0.02 0.32 -0.27 -0.04 3.65 3.64 3fe9A1 ASP 114 H 0.08 0.10 -0.27 -0.55 8.40 7.77 3fe9A1 ASP 114 HA 0.12 0.13 0.28 -0.75 4.63 4.40 3fe9A1 ASP 114 HB2 0.08 0.00 0.08 -0.04 2.71 2.84 3fe9A1 ASP 114 HB3 0.06 -0.01 0.06 -0.04 2.70 2.77 3fe9A1 VAL 115 H 0.20 0.27 -0.38 -0.55 8.24 7.77 3fe9A1 VAL 115 HA 0.34 0.17 0.89 -0.75 4.13 4.78 3fe9A1 VAL 115 HB 0.03 0.00 -0.07 -0.04 2.12 2.03 3fe9A1 VAL 115 HG13 0.09 0.01 -0.12 -0.04 0.97 0.90 3fe9A1 VAL 115 HG23 -0.27 -0.03 0.03 -0.04 0.95 0.65 3fe9A1 TRP 116 H 0.42 0.16 -0.10 -0.55 7.97 7.90 3fe9A1 TRP 116 HA 0.23 -0.07 0.40 -0.75 4.62 4.43 3fe9A1 TRP 116 HB2 0.10 0.04 0.08 -0.04 3.23 3.40 3fe9A1 TRP 116 HB3 0.12 0.16 0.11 -0.04 3.23 3.58 3fe9A1 TRP 116 HD1 0.09 0.13 -0.20 -0.04 7.22 7.20 3fe9A1 TRP 116 HE1 0.05 0.46 -0.07 -0.04 10.20 10.59 3fe9A1 TRP 116 HE3 0.08 0.03 -0.13 -0.04 7.59 7.54 3fe9A1 TRP 116 HZ2 0.03 -0.10 -0.14 -0.04 7.44 7.18 3fe9A1 TRP 116 HZ3 0.03 -0.03 -0.05 -0.04 7.13 7.04 3fe9A1 TRP 116 HH2 0.01 -0.11 -0.03 -0.04 7.19 7.03 3fe9A1 PHE 117 H -0.38 0.20 0.20 -0.55 8.34 7.82 3fe9A1 PHE 117 HA -0.43 0.13 0.21 -0.75 4.62 3.77 3fe9A1 PHE 117 HB2 -0.14 -0.00 0.17 -0.04 3.15 3.14 3fe9A1 PHE 117 HB3 -0.08 0.17 -0.18 -0.04 3.06 2.93 3fe9A1 PHE 117 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.12 3fe9A1 PHE 117 HE2 -0.21 -0.02 -0.13 -0.04 7.38 6.98 3fe9A1 PHE 117 HZ -0.42 -0.03 -0.12 -0.04 7.32 6.70 3fe9A1 VAL 118 H -0.37 0.30 0.14 -0.55 8.24 7.76 3fe9A1 VAL 118 HA -0.76 0.12 0.63 -0.75 4.13 3.37 3fe9A1 VAL 118 HB -0.14 -0.01 -0.04 -0.04 2.12 1.90 3fe9A1 VAL 118 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3fe9A1 VAL 118 HG23 -0.45 0.01 -0.27 -0.04 0.95 0.20 3fe9A1 ILE 119 H -0.44 0.21 -0.04 -0.55 8.25 7.43 3fe9A1 ILE 119 HA -0.07 0.24 0.56 -0.75 4.18 4.15 3fe9A1 ILE 119 HB -0.40 0.05 -0.16 -0.04 1.89 1.34 3fe9A1 ILE 119 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.41 3fe9A1 ILE 119 HG13 0.13 0.03 -0.03 -0.04 1.21 1.29 3fe9A1 ILE 119 HG23 -0.27 0.01 -0.03 -0.04 0.93 0.60 3fe9A1 ILE 119 HD13 -0.35 0.01 -0.11 -0.04 0.88 0.39