============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 25 0.900 -9.075 -8.602 -14.924 -99.200 -91.000 HIS 43 0.900 7.373 1.005 -16.948 -99.200 -91.000 PHE 58 1.000 0.840 -14.597 -11.184 -99.200 -91.000 TYR 77 0.840 -9.267 2.580 -14.467 -99.200 -91.000 TYR 88 0.840 3.865 4.774 -16.312 -99.200 -91.000 TYR 90 0.840 -5.173 6.064 -9.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iuyA1 MET 1 HA -0.00 -0.03 0.16 -0.75 4.52 3.89 1iuyA1 MET 1 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 1iuyA1 MET 1 HB3 -0.00 -0.01 -0.05 -0.04 2.03 1.93 1iuyA1 MET 1 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 1iuyA1 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 1iuyA1 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1iuyA1 ALA 2 H -0.00 0.20 0.07 -0.55 8.40 8.12 1iuyA1 ALA 2 HA -0.00 0.10 0.81 -0.75 4.34 4.49 1iuyA1 ALA 2 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.31 1iuyA1 ALA 3 H -0.00 0.09 0.10 -0.55 8.40 8.04 1iuyA1 ALA 3 HA -0.00 0.15 0.70 -0.75 4.34 4.44 1iuyA1 ALA 3 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.44 1iuyA1 LYS 4 H -0.00 -0.03 0.09 -0.55 8.42 7.92 1iuyA1 LYS 4 HA -0.00 -0.06 0.39 -0.75 4.32 3.90 1iuyA1 LYS 4 HB2 -0.00 0.16 -0.50 -0.04 1.87 1.49 1iuyA1 LYS 4 HB3 -0.00 0.14 0.05 -0.04 1.79 1.93 1iuyA1 LYS 4 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1iuyA1 LYS 4 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 1iuyA1 LYS 4 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 1iuyA1 LYS 4 HD3 -0.00 0.07 -0.08 -0.04 1.68 1.63 1iuyA1 LYS 4 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1iuyA1 LYS 4 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1iuyA1 GLN 5 H -0.00 0.05 0.13 -0.55 8.47 8.11 1iuyA1 GLN 5 HA -0.00 0.24 0.85 -0.75 4.36 4.70 1iuyA1 GLN 5 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 1iuyA1 GLN 5 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 1iuyA1 GLN 5 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 1iuyA1 GLN 5 HG3 -0.00 0.04 0.08 -0.04 2.39 2.47 1iuyA1 GLN 5 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1iuyA1 GLN 5 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.62 1iuyA1 GLY 6 H -0.00 0.13 0.12 -0.55 8.43 8.14 1iuyA1 GLY 6 HA2 -0.00 0.19 0.65 -0.51 4.01 4.34 1iuyA1 GLY 6 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1iuyA1 GLU 7 H -0.00 0.19 0.04 -0.55 8.60 8.29 1iuyA1 GLU 7 HA -0.00 0.21 0.95 -0.75 4.29 4.69 1iuyA1 GLU 7 HB2 -0.00 0.03 0.07 -0.04 2.09 2.16 1iuyA1 GLU 7 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 1iuyA1 GLU 7 HG2 -0.00 -0.06 0.15 -0.04 2.34 2.39 1iuyA1 GLU 7 HG3 -0.00 0.01 0.17 -0.04 2.34 2.48 1iuyA1 SER 8 H -0.00 0.17 0.02 -0.55 8.46 8.10 1iuyA1 SER 8 HA -0.00 0.17 0.83 -0.75 4.49 4.74 1iuyA1 SER 8 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.86 1iuyA1 SER 8 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.87 1iuyA1 ASP 9 H -0.00 0.18 0.04 -0.55 8.40 8.07 1iuyA1 ASP 9 HA -0.00 0.04 0.39 -0.75 4.63 4.31 1iuyA1 ASP 9 HB2 -0.00 -0.02 -0.35 -0.04 2.71 2.30 1iuyA1 ASP 9 HB3 -0.00 -0.05 -0.04 -0.04 2.70 2.56 1iuyA1 PRO 10 HA -0.00 0.01 0.52 -0.51 4.44 4.45 1iuyA1 PRO 10 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1iuyA1 PRO 10 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1iuyA1 PRO 10 HG2 -0.00 0.04 0.18 -0.04 2.03 2.21 1iuyA1 PRO 10 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1iuyA1 PRO 10 HD2 -0.00 0.00 0.21 -0.04 3.68 3.85 1iuyA1 PRO 10 HD3 -0.00 0.16 0.11 -0.04 3.65 3.88 1iuyA1 GLU 11 H -0.00 0.09 0.22 -0.55 8.60 8.36 1iuyA1 GLU 11 HA -0.00 0.07 0.41 -0.75 4.29 4.02 1iuyA1 GLU 11 HB2 -0.00 0.10 -0.40 -0.04 2.09 1.75 1iuyA1 GLU 11 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1iuyA1 GLU 11 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.38 1iuyA1 GLU 11 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 1iuyA1 ARG 12 H -0.00 0.04 0.17 -0.55 8.46 8.12 1iuyA1 ARG 12 HA -0.00 0.18 0.52 -0.75 4.34 4.28 1iuyA1 ARG 12 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 1iuyA1 ARG 12 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.77 1iuyA1 ARG 12 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.48 1iuyA1 ARG 12 HG3 -0.00 0.07 0.06 -0.04 1.67 1.76 1iuyA1 ARG 12 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1iuyA1 ARG 12 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1iuyA1 LYS 13 H -0.00 -0.01 -0.03 -0.55 8.42 7.82 1iuyA1 LYS 13 HA -0.00 0.03 0.28 -0.75 4.32 3.88 1iuyA1 LYS 13 HB2 -0.00 0.02 -0.42 -0.04 1.87 1.43 1iuyA1 LYS 13 HB3 -0.00 0.10 0.25 -0.04 1.79 2.11 1iuyA1 LYS 13 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 1iuyA1 LYS 13 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1iuyA1 LYS 13 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1iuyA1 LYS 13 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1iuyA1 LYS 13 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1iuyA1 LYS 13 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1iuyA1 GLU 14 H -0.00 -0.02 -0.06 -0.55 8.60 7.98 1iuyA1 GLU 14 HA -0.00 0.21 0.80 -0.75 4.29 4.55 1iuyA1 GLU 14 HB2 -0.00 0.03 -0.11 -0.04 2.09 1.97 1iuyA1 GLU 14 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 1iuyA1 GLU 14 HG2 -0.00 -0.04 -0.10 -0.04 2.34 2.16 1iuyA1 GLU 14 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1iuyA1 THR 15 H -0.00 0.02 0.10 -0.55 8.28 7.85 1iuyA1 THR 15 HA -0.00 0.23 0.78 -0.75 4.39 4.64 1iuyA1 THR 15 HB -0.00 0.02 -0.09 -0.04 4.32 4.21 1iuyA1 THR 15 HG23 -0.00 0.09 -0.22 -0.04 1.22 1.05 1iuyA1 ARG 16 H -0.00 0.04 0.13 -0.55 8.46 8.08 1iuyA1 ARG 16 HA -0.01 -0.04 0.34 -0.75 4.34 3.89 1iuyA1 ARG 16 HB2 -0.01 0.19 -0.31 -0.04 1.90 1.73 1iuyA1 ARG 16 HB3 -0.01 0.03 0.17 -0.04 1.80 1.96 1iuyA1 ARG 16 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 1iuyA1 ARG 16 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 1iuyA1 ARG 16 HD2 -0.00 0.00 -0.11 -0.04 3.22 3.07 1iuyA1 ARG 16 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 1iuyA1 GLN 17 H -0.01 -0.03 0.05 -0.55 8.47 7.94 1iuyA1 GLN 17 HA -0.01 0.30 0.91 -0.75 4.36 4.80 1iuyA1 GLN 17 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 1iuyA1 GLN 17 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.95 1iuyA1 GLN 17 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1iuyA1 GLN 17 HG3 -0.01 0.05 -0.30 -0.04 2.39 2.10 1iuyA1 GLN 17 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 1iuyA1 GLN 17 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 1iuyA1 LYS 18 H -0.01 -0.02 0.02 -0.55 8.42 7.86 1iuyA1 LYS 18 HA -0.01 0.17 0.73 -0.75 4.32 4.45 1iuyA1 LYS 18 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1iuyA1 LYS 18 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1iuyA1 LYS 18 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 1iuyA1 LYS 18 HG3 -0.01 0.26 -0.29 -0.04 1.46 1.38 1iuyA1 LYS 18 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1iuyA1 LYS 18 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 1iuyA1 LYS 18 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 1iuyA1 LYS 18 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1iuyA1 VAL 19 H -0.01 0.16 0.00 -0.55 8.24 7.84 1iuyA1 VAL 19 HA -0.01 0.13 0.67 -0.75 4.13 4.16 1iuyA1 VAL 19 HB -0.02 -0.07 0.15 -0.04 2.12 2.15 1iuyA1 VAL 19 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1iuyA1 VAL 19 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1iuyA1 ASP 20 H -0.02 0.06 0.12 -0.55 8.40 8.01 1iuyA1 ASP 20 HA -0.03 0.25 0.89 -0.75 4.63 4.99 1iuyA1 ASP 20 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 1iuyA1 ASP 20 HB3 -0.05 0.02 0.15 -0.04 2.70 2.78 1iuyA1 ASP 21 H -0.05 0.18 0.13 -0.55 8.40 8.11 1iuyA1 ASP 21 HA -0.03 0.23 0.88 -0.75 4.63 4.96 1iuyA1 ASP 21 HB2 0.00 0.10 -0.10 -0.04 2.71 2.68 1iuyA1 ASP 21 HB3 0.03 0.01 -0.05 -0.04 2.70 2.66 1iuyA1 ASP 22 H -0.01 -0.03 0.15 -0.55 8.40 7.96 1iuyA1 ASP 22 HA 0.01 0.11 0.41 -0.75 4.63 4.40 1iuyA1 ASP 22 HB2 -0.02 0.01 0.04 -0.04 2.71 2.69 1iuyA1 ASP 22 HB3 -0.04 0.31 0.06 -0.04 2.70 2.99 1iuyA1 ARG 23 H -0.08 0.18 0.18 -0.55 8.46 8.18 1iuyA1 ARG 23 HA -0.31 0.15 0.45 -0.75 4.34 3.87 1iuyA1 ARG 23 HB2 -0.23 0.08 0.16 -0.04 1.90 1.86 1iuyA1 ARG 23 HB3 -0.11 -0.00 0.10 -0.04 1.80 1.76 1iuyA1 ARG 23 HG2 -0.21 -0.03 0.05 -0.04 1.67 1.44 1iuyA1 ARG 23 HG3 -0.54 0.07 0.04 -0.04 1.67 1.20 1iuyA1 ARG 23 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.04 1iuyA1 ARG 23 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 1iuyA1 LYS 24 H 0.01 0.00 -0.21 -0.55 8.42 7.67 1iuyA1 LYS 24 HA 0.03 0.20 0.72 -0.75 4.32 4.51 1iuyA1 LYS 24 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 1iuyA1 LYS 24 HB3 -0.00 0.08 0.19 -0.04 1.79 2.02 1iuyA1 LYS 24 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1iuyA1 LYS 24 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.27 1iuyA1 LYS 24 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1iuyA1 LYS 24 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 1iuyA1 LYS 24 HE2 -0.00 -0.10 -0.00 -0.04 2.99 2.85 1iuyA1 LYS 24 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 1iuyA1 HIS 25 H 0.10 0.31 -0.62 -0.55 8.41 7.66 1iuyA1 HIS 25 HA -0.00 0.22 0.82 -0.75 4.63 4.91 1iuyA1 HIS 25 HB2 -0.01 -0.16 -0.17 -0.04 3.26 2.88 1iuyA1 HIS 25 HB3 -0.00 0.07 -0.07 -0.04 3.20 3.16 1iuyA1 HIS 25 HD2 -0.01 -0.06 -0.18 -0.04 6.97 6.67 1iuyA1 HIS 25 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.71 1iuyA1 GLU 26 H 0.13 0.71 0.25 -0.55 8.60 9.14 1iuyA1 GLU 26 HA 0.09 0.08 0.41 -0.75 4.29 4.12 1iuyA1 GLU 26 HB2 0.16 0.11 0.18 -0.04 2.09 2.50 1iuyA1 GLU 26 HB3 0.22 0.05 -0.03 -0.04 1.99 2.19 1iuyA1 GLU 26 HG2 0.11 0.04 0.05 -0.04 2.34 2.49 1iuyA1 GLU 26 HG3 0.08 -0.02 0.07 -0.04 2.34 2.44 1iuyA1 ILE 27 H 0.11 0.11 -0.35 -0.55 8.25 7.57 1iuyA1 ILE 27 HA 0.04 0.16 0.47 -0.75 4.18 4.10 1iuyA1 ILE 27 HB 0.04 0.00 -0.11 -0.04 1.89 1.78 1iuyA1 ILE 27 HG12 0.10 0.08 -0.02 -0.04 1.49 1.61 1iuyA1 ILE 27 HG13 0.24 -0.06 0.05 -0.04 1.21 1.40 1iuyA1 ILE 27 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 1iuyA1 ILE 27 HD13 0.18 0.02 0.03 -0.04 0.88 1.06 1iuyA1 GLU 28 H -0.01 0.16 -0.42 -0.55 8.60 7.78 1iuyA1 GLU 28 HA -0.06 0.07 0.41 -0.75 4.29 3.95 1iuyA1 GLU 28 HB2 -0.16 0.01 0.04 -0.04 2.09 1.93 1iuyA1 GLU 28 HB3 -0.16 0.15 0.14 -0.04 1.99 2.07 1iuyA1 GLU 28 HG2 -0.16 -0.04 -0.18 -0.04 2.34 1.92 1iuyA1 GLU 28 HG3 -0.17 0.01 -0.00 -0.04 2.34 2.13 1iuyA1 ALA 29 H 0.01 0.48 -0.12 -0.55 8.40 8.21 1iuyA1 ALA 29 HA -0.02 0.07 0.43 -0.75 4.34 4.07 1iuyA1 ALA 29 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1iuyA1 ALA 30 H 0.00 0.28 -0.40 -0.55 8.40 7.74 1iuyA1 ALA 30 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1iuyA1 ALA 30 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 1iuyA1 ILE 31 H -0.02 0.38 -0.28 -0.55 8.25 7.78 1iuyA1 ILE 31 HA -0.01 0.04 0.41 -0.75 4.18 3.87 1iuyA1 ILE 31 HB -0.03 0.13 0.05 -0.04 1.89 2.00 1iuyA1 ILE 31 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 1iuyA1 ILE 31 HG13 -0.01 0.18 0.13 -0.04 1.21 1.46 1iuyA1 ILE 31 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1iuyA1 ILE 31 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 1iuyA1 VAL 32 H -0.03 0.31 -0.40 -0.55 8.24 7.57 1iuyA1 VAL 32 HA 0.00 0.04 0.44 -0.75 4.13 3.86 1iuyA1 VAL 32 HB -0.01 0.12 0.10 -0.04 2.12 2.29 1iuyA1 VAL 32 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 1iuyA1 VAL 32 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 1iuyA1 ARG 33 H -0.04 0.49 -0.14 -0.55 8.46 8.22 1iuyA1 ARG 33 HA -0.06 0.05 0.42 -0.75 4.34 4.00 1iuyA1 ARG 33 HB2 -0.03 0.09 0.17 -0.04 1.90 2.10 1iuyA1 ARG 33 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.72 1iuyA1 ARG 33 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 1iuyA1 ARG 33 HG3 -0.01 0.15 0.03 -0.04 1.67 1.80 1iuyA1 ARG 33 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1iuyA1 ARG 33 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1iuyA1 ILE 34 H -0.06 0.46 -0.22 -0.55 8.25 7.88 1iuyA1 ILE 34 HA -0.05 0.09 0.49 -0.75 4.18 3.95 1iuyA1 ILE 34 HB -0.03 0.04 0.09 -0.04 1.89 1.95 1iuyA1 ILE 34 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 1iuyA1 ILE 34 HG13 -0.03 0.13 0.11 -0.04 1.21 1.37 1iuyA1 ILE 34 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1iuyA1 ILE 34 HD13 -0.01 -0.05 -0.11 -0.04 0.88 0.67 1iuyA1 MET 35 H -0.12 0.55 -0.13 -0.55 8.47 8.23 1iuyA1 MET 35 HA -0.09 0.01 0.30 -0.75 4.52 3.98 1iuyA1 MET 35 HB2 -0.20 0.11 0.14 -0.04 2.15 2.16 1iuyA1 MET 35 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.92 1iuyA1 MET 35 HG2 0.00 0.19 0.09 -0.04 2.63 2.87 1iuyA1 MET 35 HG3 0.10 -0.08 -0.04 -0.04 2.56 2.50 1iuyA1 MET 35 HE3 0.17 0.01 -0.14 -0.04 2.10 2.10 1iuyA1 LYS 36 H -0.36 0.29 -0.67 -0.55 8.42 7.13 1iuyA1 LYS 36 HA -0.71 0.01 0.53 -0.75 4.32 3.40 1iuyA1 LYS 36 HB2 -0.31 0.21 0.14 -0.04 1.87 1.87 1iuyA1 LYS 36 HB3 -0.15 0.11 0.06 -0.04 1.79 1.77 1iuyA1 LYS 36 HG2 -0.03 0.01 0.06 -0.04 1.46 1.45 1iuyA1 LYS 36 HG3 0.04 -0.10 0.05 -0.04 1.46 1.40 1iuyA1 LYS 36 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 1iuyA1 LYS 36 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 1iuyA1 LYS 36 HE2 0.04 0.00 -0.00 -0.04 2.99 2.98 1iuyA1 LYS 36 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.96 1iuyA1 SER 37 H -0.14 0.24 -0.21 -0.55 8.46 7.81 1iuyA1 SER 37 HA -0.04 0.15 0.78 -0.75 4.49 4.63 1iuyA1 SER 37 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 1iuyA1 SER 37 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1iuyA1 ARG 38 H -0.07 0.73 0.14 -0.55 8.46 8.71 1iuyA1 ARG 38 HA -0.01 0.12 0.66 -0.75 4.34 4.36 1iuyA1 ARG 38 HB2 -0.02 -0.03 -0.17 -0.04 1.90 1.65 1iuyA1 ARG 38 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 1iuyA1 ARG 38 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1iuyA1 ARG 38 HG3 -0.03 0.09 0.06 -0.04 1.67 1.75 1iuyA1 ARG 38 HD2 -0.00 -0.06 -0.11 -0.04 3.22 3.01 1iuyA1 ARG 38 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1iuyA1 LYS 39 H -0.07 0.16 -0.28 -0.55 8.42 7.68 1iuyA1 LYS 39 HA 0.08 0.19 0.48 -0.75 4.32 4.31 1iuyA1 LYS 39 HB2 0.04 0.11 0.28 -0.04 1.87 2.26 1iuyA1 LYS 39 HB3 0.09 -0.06 0.06 -0.04 1.79 1.84 1iuyA1 LYS 39 HG2 0.01 0.01 -0.80 -0.04 1.46 0.64 1iuyA1 LYS 39 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 1iuyA1 LYS 39 HD2 0.13 -0.08 -0.00 -0.04 1.69 1.69 1iuyA1 LYS 39 HD3 0.04 0.11 -0.06 -0.04 1.68 1.72 1iuyA1 LYS 39 HE2 0.03 0.29 0.04 -0.04 2.99 3.31 1iuyA1 LYS 39 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1iuyA1 LYS 40 H 0.04 0.79 0.33 -0.55 8.42 9.03 1iuyA1 LYS 40 HA 0.09 0.16 1.02 -0.75 4.32 4.83 1iuyA1 LYS 40 HB2 0.05 -0.02 0.06 -0.04 1.87 1.92 1iuyA1 LYS 40 HB3 0.04 0.01 0.16 -0.04 1.79 1.95 1iuyA1 LYS 40 HG2 0.04 -0.10 -0.15 -0.04 1.46 1.21 1iuyA1 LYS 40 HG3 0.05 0.21 0.12 -0.04 1.46 1.81 1iuyA1 LYS 40 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1iuyA1 LYS 40 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1iuyA1 LYS 40 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 1iuyA1 LYS 40 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1iuyA1 MET 41 H 0.09 0.45 0.14 -0.55 8.47 8.60 1iuyA1 MET 41 HA 0.03 0.06 0.59 -0.75 4.52 4.45 1iuyA1 MET 41 HB2 0.04 0.13 -0.35 -0.04 2.15 1.92 1iuyA1 MET 41 HB3 0.09 -0.01 -0.14 -0.04 2.03 1.93 1iuyA1 MET 41 HG2 0.06 -0.02 -0.21 -0.04 2.63 2.42 1iuyA1 MET 41 HG3 0.04 -0.24 0.03 -0.04 2.56 2.35 1iuyA1 MET 41 HE3 0.01 0.04 -0.22 -0.04 2.10 1.89 1iuyA1 GLN 42 H 0.02 0.12 0.12 -0.55 8.47 8.18 1iuyA1 GLN 42 HA -0.06 0.12 0.54 -0.75 4.36 4.21 1iuyA1 GLN 42 HB2 -0.00 0.04 0.14 -0.04 2.15 2.28 1iuyA1 GLN 42 HB3 -0.01 -0.18 0.10 -0.04 2.02 1.88 1iuyA1 GLN 42 HG2 -0.05 -0.01 -0.05 -0.04 2.40 2.26 1iuyA1 GLN 42 HG3 -0.02 0.07 0.01 -0.04 2.39 2.41 1iuyA1 GLN 42 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1iuyA1 GLN 42 HE22 -0.02 0.06 0.00 -0.04 7.69 7.70 1iuyA1 HIS 43 H -0.04 0.18 0.19 -0.55 8.41 8.20 1iuyA1 HIS 43 HA 0.04 0.18 0.55 -0.75 4.63 4.64 1iuyA1 HIS 43 HB2 -0.30 0.34 0.29 -0.04 3.26 3.55 1iuyA1 HIS 43 HB3 -0.08 -0.16 0.22 -0.04 3.20 3.13 1iuyA1 HIS 43 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 1iuyA1 HIS 43 HE1 0.13 -0.02 -0.05 -0.04 7.75 7.77 1iuyA1 ASN 44 H -0.00 0.14 0.09 -0.55 8.53 8.20 1iuyA1 ASN 44 HA -0.16 0.10 0.41 -0.75 4.76 4.35 1iuyA1 ASN 44 HB2 -0.05 0.04 0.13 -0.04 2.88 2.96 1iuyA1 ASN 44 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 1iuyA1 ASN 44 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 1iuyA1 ASN 44 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 1iuyA1 VAL 45 H -0.01 0.03 -0.31 -0.55 8.24 7.40 1iuyA1 VAL 45 HA -0.01 0.11 0.33 -0.75 4.13 3.80 1iuyA1 VAL 45 HB 0.02 0.01 -0.03 -0.04 2.12 2.07 1iuyA1 VAL 45 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 1iuyA1 VAL 45 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1iuyA1 LEU 46 H 0.05 0.28 -0.52 -0.55 8.37 7.63 1iuyA1 LEU 46 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1iuyA1 LEU 46 HB2 0.15 0.20 0.05 -0.04 1.64 2.01 1iuyA1 LEU 46 HB3 0.20 0.08 0.12 -0.04 1.64 1.99 1iuyA1 LEU 46 HG 0.07 -0.08 -0.07 -0.04 1.64 1.52 1iuyA1 LEU 46 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 1iuyA1 LEU 46 HD23 0.17 0.00 -0.05 -0.04 0.89 0.98 1iuyA1 VAL 47 H -0.02 0.54 -0.14 -0.55 8.24 8.08 1iuyA1 VAL 47 HA -0.01 0.02 0.47 -0.75 4.13 3.85 1iuyA1 VAL 47 HB -0.12 0.05 0.15 -0.04 2.12 2.16 1iuyA1 VAL 47 HG13 -0.06 -0.03 -0.03 -0.04 0.97 0.81 1iuyA1 VAL 47 HG23 -0.25 -0.02 -0.02 -0.04 0.95 0.62 1iuyA1 ALA 48 H -0.04 0.84 0.04 -0.55 8.40 8.69 1iuyA1 ALA 48 HA -0.04 0.03 0.35 -0.75 4.34 3.93 1iuyA1 ALA 48 HB3 -0.03 0.00 0.05 -0.04 1.41 1.40 1iuyA1 GLU 49 H -0.02 0.31 -0.54 -0.55 8.60 7.80 1iuyA1 GLU 49 HA -0.02 0.09 0.48 -0.75 4.29 4.08 1iuyA1 GLU 49 HB2 -0.00 0.14 0.18 -0.04 2.09 2.37 1iuyA1 GLU 49 HB3 -0.01 -0.03 -0.05 -0.04 1.99 1.86 1iuyA1 GLU 49 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1iuyA1 GLU 49 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1iuyA1 VAL 50 H -0.01 0.55 -0.03 -0.55 8.24 8.20 1iuyA1 VAL 50 HA -0.03 0.04 0.40 -0.75 4.13 3.78 1iuyA1 VAL 50 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1iuyA1 VAL 50 HG13 -0.02 -0.04 -0.03 -0.04 0.97 0.84 1iuyA1 VAL 50 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 1iuyA1 THR 51 H -0.04 0.74 -0.14 -0.55 8.28 8.29 1iuyA1 THR 51 HA -0.08 0.02 0.32 -0.75 4.39 3.89 1iuyA1 THR 51 HB -0.04 0.03 -0.00 -0.04 4.32 4.27 1iuyA1 THR 51 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.12 1iuyA1 GLN 52 H -0.05 0.23 -0.62 -0.55 8.47 7.49 1iuyA1 GLN 52 HA -0.06 0.12 0.64 -0.75 4.36 4.31 1iuyA1 GLN 52 HB2 -0.03 0.26 0.22 -0.04 2.15 2.56 1iuyA1 GLN 52 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 1iuyA1 GLN 52 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.32 1iuyA1 GLN 52 HG3 -0.03 0.04 0.02 -0.04 2.39 2.37 1iuyA1 GLN 52 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 1iuyA1 GLN 52 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 1iuyA1 GLN 53 H -0.05 0.36 -0.15 -0.55 8.47 8.08 1iuyA1 GLN 53 HA -0.04 0.06 0.56 -0.75 4.36 4.19 1iuyA1 GLN 53 HB2 -0.04 0.03 0.17 -0.04 2.15 2.27 1iuyA1 GLN 53 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 1iuyA1 GLN 53 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1iuyA1 GLN 53 HG3 -0.03 0.14 0.04 -0.04 2.39 2.50 1iuyA1 GLN 53 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 1iuyA1 GLN 53 HE22 -0.02 -0.05 -0.08 -0.04 7.69 7.50 1iuyA1 LEU 54 H -0.11 0.34 -0.45 -0.55 8.37 7.60 1iuyA1 LEU 54 HA -0.14 0.11 0.89 -0.75 4.35 4.46 1iuyA1 LEU 54 HB2 -0.23 0.15 0.12 -0.04 1.64 1.65 1iuyA1 LEU 54 HB3 -0.51 -0.10 0.18 -0.04 1.64 1.18 1iuyA1 LEU 54 HG -0.06 0.02 -0.26 -0.04 1.64 1.30 1iuyA1 LEU 54 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1iuyA1 LEU 54 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 1iuyA1 LYS 55 H -0.11 0.17 -0.33 -0.55 8.42 7.59 1iuyA1 LYS 55 HA -0.17 0.53 0.98 -0.75 4.32 4.90 1iuyA1 LYS 55 HB2 -0.06 -0.00 0.03 -0.04 1.87 1.79 1iuyA1 LYS 55 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.69 1iuyA1 LYS 55 HG2 -0.11 0.21 0.00 -0.04 1.46 1.52 1iuyA1 LYS 55 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1iuyA1 LYS 55 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.56 1iuyA1 LYS 55 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1iuyA1 LYS 55 HE2 -0.04 0.07 0.11 -0.04 2.99 3.09 1iuyA1 LYS 55 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1iuyA1 ALA 56 H -0.06 0.04 0.02 -0.55 8.40 7.86 1iuyA1 ALA 56 HA -0.02 0.08 0.35 -0.75 4.34 4.00 1iuyA1 ALA 56 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1iuyA1 ARG 57 H -0.04 -0.03 -0.49 -0.55 8.46 7.35 1iuyA1 ARG 57 HA 0.08 0.16 0.72 -0.75 4.34 4.55 1iuyA1 ARG 57 HB2 0.20 -0.06 0.06 -0.04 1.90 2.06 1iuyA1 ARG 57 HB3 0.34 -0.01 -0.03 -0.04 1.80 2.05 1iuyA1 ARG 57 HG2 0.08 0.06 -0.06 -0.04 1.67 1.71 1iuyA1 ARG 57 HG3 0.07 -0.02 -0.07 -0.04 1.67 1.60 1iuyA1 ARG 57 HD2 0.18 -0.03 -0.02 -0.04 3.22 3.31 1iuyA1 ARG 57 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.26 1iuyA1 PHE 58 H -0.09 0.08 -0.01 -0.55 8.34 7.76 1iuyA1 PHE 58 HA 0.00 0.24 0.82 -0.75 4.62 4.93 1iuyA1 PHE 58 HB2 0.00 -0.09 0.09 -0.04 3.15 3.11 1iuyA1 PHE 58 HB3 0.00 0.02 -0.10 -0.04 3.06 2.94 1iuyA1 PHE 58 HD2 0.00 -0.04 -0.16 -0.04 7.28 7.04 1iuyA1 PHE 58 HE2 0.00 -0.05 -0.00 -0.04 7.38 7.29 1iuyA1 PHE 58 HZ 0.01 -0.08 0.04 -0.04 7.32 7.24 1iuyA1 LEU 59 H 0.19 0.08 0.08 -0.55 8.37 8.17 1iuyA1 LEU 59 HA -0.11 0.33 0.97 -0.75 4.35 4.79 1iuyA1 LEU 59 HB2 0.05 -0.08 0.22 -0.04 1.64 1.78 1iuyA1 LEU 59 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 1iuyA1 LEU 59 HG -0.02 0.14 -0.11 -0.04 1.64 1.61 1iuyA1 LEU 59 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1iuyA1 LEU 59 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1iuyA1 PRO 60 HA 0.16 -0.04 0.45 -0.51 4.44 4.50 1iuyA1 PRO 60 HB2 -0.03 -0.05 -0.08 -0.04 2.28 2.08 1iuyA1 PRO 60 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1iuyA1 PRO 60 HG2 -0.18 0.00 0.09 -0.04 2.03 1.90 1iuyA1 PRO 60 HG3 -0.44 0.01 0.10 -0.04 2.03 1.65 1iuyA1 PRO 60 HD2 -0.28 0.18 0.32 -0.04 3.68 3.87 1iuyA1 PRO 60 HD3 -0.96 0.18 -0.12 -0.04 3.65 2.71 1iuyA1 SER 61 H 0.06 0.07 0.21 -0.55 8.46 8.26 1iuyA1 SER 61 HA 0.00 0.35 0.95 -0.75 4.49 5.04 1iuyA1 SER 61 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 1iuyA1 SER 61 HB3 0.02 -0.23 0.06 -0.04 3.93 3.74 1iuyA1 PRO 62 HA 0.00 0.07 0.33 -0.51 4.44 4.34 1iuyA1 PRO 62 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 1iuyA1 PRO 62 HB3 -0.05 0.03 0.08 -0.04 2.02 2.03 1iuyA1 PRO 62 HG2 -0.03 0.08 0.06 -0.04 2.03 2.10 1iuyA1 PRO 62 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 1iuyA1 PRO 62 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1iuyA1 PRO 62 HD3 -0.02 0.31 0.22 -0.04 3.65 4.12 1iuyA1 VAL 63 H 0.02 0.12 -0.49 -0.55 8.24 7.35 1iuyA1 VAL 63 HA 0.03 0.09 0.33 -0.75 4.13 3.83 1iuyA1 VAL 63 HB 0.03 -0.08 0.10 -0.04 2.12 2.12 1iuyA1 VAL 63 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1iuyA1 VAL 63 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1iuyA1 VAL 64 H 0.03 0.21 -0.03 -0.55 8.24 7.91 1iuyA1 VAL 64 HA 0.02 0.08 0.40 -0.75 4.13 3.87 1iuyA1 VAL 64 HB 0.03 -0.00 0.02 -0.04 2.12 2.12 1iuyA1 VAL 64 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 1iuyA1 VAL 64 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 1iuyA1 ILE 65 H 0.03 0.21 -0.50 -0.55 8.25 7.45 1iuyA1 ILE 65 HA 0.02 0.02 0.38 -0.75 4.18 3.84 1iuyA1 ILE 65 HB 0.04 0.09 0.17 -0.04 1.89 2.15 1iuyA1 ILE 65 HG12 0.01 0.02 -0.08 -0.04 1.49 1.40 1iuyA1 ILE 65 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.04 1iuyA1 ILE 65 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1iuyA1 ILE 65 HD13 -0.00 0.01 -0.34 -0.04 0.88 0.50 1iuyA1 LYS 66 H 0.07 0.94 0.07 -0.55 8.42 8.95 1iuyA1 LYS 66 HA 0.19 0.01 0.39 -0.75 4.32 4.14 1iuyA1 LYS 66 HB2 0.09 0.14 0.14 -0.04 1.87 2.20 1iuyA1 LYS 66 HB3 0.13 -0.02 0.02 -0.04 1.79 1.87 1iuyA1 LYS 66 HG2 0.41 -0.05 0.01 -0.04 1.46 1.79 1iuyA1 LYS 66 HG3 0.11 0.14 -0.03 -0.04 1.46 1.64 1iuyA1 LYS 66 HD2 0.20 0.02 -0.02 -0.04 1.69 1.84 1iuyA1 LYS 66 HD3 0.24 -0.04 -0.04 -0.04 1.68 1.79 1iuyA1 LYS 66 HE2 0.06 -0.06 -0.24 -0.04 2.99 2.70 1iuyA1 LYS 66 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 1iuyA1 LYS 67 H 0.03 0.40 -0.28 -0.55 8.42 8.02 1iuyA1 LYS 67 HA 0.01 0.08 0.50 -0.75 4.32 4.15 1iuyA1 LYS 67 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1iuyA1 LYS 67 HB3 0.00 0.04 0.02 -0.04 1.79 1.82 1iuyA1 LYS 67 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1iuyA1 LYS 67 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1iuyA1 LYS 67 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1iuyA1 LYS 67 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1iuyA1 LYS 67 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1iuyA1 LYS 67 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1iuyA1 ARG 68 H -0.00 0.59 -0.08 -0.55 8.46 8.42 1iuyA1 ARG 68 HA -0.05 0.04 0.42 -0.75 4.34 4.00 1iuyA1 ARG 68 HB2 -0.02 0.21 0.23 -0.04 1.90 2.28 1iuyA1 ARG 68 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.62 1iuyA1 ARG 68 HG2 -0.08 -0.12 -0.08 -0.04 1.67 1.35 1iuyA1 ARG 68 HG3 -0.09 0.01 0.06 -0.04 1.67 1.61 1iuyA1 ARG 68 HD2 -0.01 0.10 -0.08 -0.04 3.22 3.19 1iuyA1 ARG 68 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1iuyA1 ILE 69 H -0.02 0.69 -0.13 -0.55 8.25 8.24 1iuyA1 ILE 69 HA -0.10 -0.00 0.43 -0.75 4.18 3.75 1iuyA1 ILE 69 HB -0.10 0.11 0.05 -0.04 1.89 1.91 1iuyA1 ILE 69 HG12 -0.05 -0.06 -0.01 -0.04 1.49 1.33 1iuyA1 ILE 69 HG13 -0.02 0.08 0.10 -0.04 1.21 1.33 1iuyA1 ILE 69 HG23 -0.47 -0.03 -0.04 -0.04 0.93 0.36 1iuyA1 ILE 69 HD13 0.14 -0.02 -0.19 -0.04 0.88 0.77 1iuyA1 GLU 70 H -0.04 0.36 -0.39 -0.55 8.60 7.98 1iuyA1 GLU 70 HA -0.06 0.01 0.36 -0.75 4.29 3.84 1iuyA1 GLU 70 HB2 -0.01 0.09 0.17 -0.04 2.09 2.29 1iuyA1 GLU 70 HB3 -0.02 0.18 0.17 -0.04 1.99 2.29 1iuyA1 GLU 70 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.23 1iuyA1 GLU 70 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1iuyA1 GLY 71 H -0.04 0.35 -0.50 -0.55 8.43 7.69 1iuyA1 GLY 71 HA2 -0.01 0.09 0.55 -0.51 4.01 4.13 1iuyA1 GLY 71 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 1iuyA1 LEU 72 H -0.05 0.36 -0.10 -0.55 8.37 8.03 1iuyA1 LEU 72 HA 0.07 0.08 0.41 -0.75 4.35 4.16 1iuyA1 LEU 72 HB2 -0.06 0.15 0.19 -0.04 1.64 1.88 1iuyA1 LEU 72 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.50 1iuyA1 LEU 72 HG -0.14 0.10 0.06 -0.04 1.64 1.62 1iuyA1 LEU 72 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.69 1iuyA1 LEU 72 HD23 -0.44 -0.01 -0.03 -0.04 0.89 0.37 1iuyA1 ILE 73 H -0.05 0.57 -0.16 -0.55 8.25 8.05 1iuyA1 ILE 73 HA -0.01 0.20 0.35 -0.75 4.18 3.96 1iuyA1 ILE 73 HB -0.04 0.11 0.01 -0.04 1.89 1.93 1iuyA1 ILE 73 HG12 -0.14 -0.15 -0.27 -0.04 1.49 0.88 1iuyA1 ILE 73 HG13 -0.17 0.28 0.01 -0.04 1.21 1.29 1iuyA1 ILE 73 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 1iuyA1 ILE 73 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.51 1iuyA1 GLU 74 H -0.00 0.25 -0.42 -0.55 8.60 7.88 1iuyA1 GLU 74 HA -0.00 0.08 0.53 -0.75 4.29 4.14 1iuyA1 GLU 74 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 1iuyA1 GLU 74 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1iuyA1 GLU 74 HG2 -0.00 -0.01 0.11 -0.04 2.34 2.40 1iuyA1 GLU 74 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1iuyA1 ARG 75 H 0.06 0.25 -0.41 -0.55 8.46 7.80 1iuyA1 ARG 75 HA 0.03 0.13 0.68 -0.75 4.34 4.42 1iuyA1 ARG 75 HB2 0.24 0.01 0.18 -0.04 1.90 2.29 1iuyA1 ARG 75 HB3 0.29 -0.07 0.17 -0.04 1.80 2.16 1iuyA1 ARG 75 HG2 0.10 -0.05 0.03 -0.04 1.67 1.72 1iuyA1 ARG 75 HG3 0.06 0.02 -0.07 -0.04 1.67 1.63 1iuyA1 ARG 75 HD2 0.04 0.14 -0.19 -0.04 3.22 3.18 1iuyA1 ARG 75 HD3 0.09 -0.08 -0.07 -0.04 3.22 3.11 1iuyA1 GLU 76 H -0.01 0.27 -0.66 -0.55 8.60 7.65 1iuyA1 GLU 76 HA -0.07 0.10 0.26 -0.75 4.29 3.83 1iuyA1 GLU 76 HB2 -0.09 -0.03 -0.28 -0.04 2.09 1.65 1iuyA1 GLU 76 HB3 -0.21 0.05 0.22 -0.04 1.99 2.02 1iuyA1 GLU 76 HG2 -0.11 -0.07 0.08 -0.04 2.34 2.19 1iuyA1 GLU 76 HG3 -0.13 0.06 0.17 -0.04 2.34 2.40 1iuyA1 TYR 77 H 0.07 0.56 -0.17 -0.55 8.29 8.19 1iuyA1 TYR 77 HA -0.13 0.05 0.69 -0.75 4.56 4.42 1iuyA1 TYR 77 HB2 -0.04 0.09 0.10 -0.04 3.06 3.17 1iuyA1 TYR 77 HB3 -0.00 -0.08 -0.10 -0.04 2.98 2.75 1iuyA1 TYR 77 HD2 0.00 -0.04 -0.01 -0.04 7.15 7.07 1iuyA1 TYR 77 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.80 1iuyA1 LEU 78 H 0.07 0.12 -0.38 -0.55 8.37 7.63 1iuyA1 LEU 78 HA 0.03 0.14 0.89 -0.75 4.35 4.66 1iuyA1 LEU 78 HB2 -0.10 -0.01 -0.06 -0.04 1.64 1.43 1iuyA1 LEU 78 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.64 1iuyA1 LEU 78 HG 0.05 -0.10 -0.19 -0.04 1.64 1.36 1iuyA1 LEU 78 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 1iuyA1 LEU 78 HD23 0.26 0.03 -0.27 -0.04 0.89 0.87 1iuyA1 ALA 79 H 0.04 0.17 0.27 -0.55 8.40 8.33 1iuyA1 ALA 79 HA 0.02 0.10 0.56 -0.75 4.34 4.26 1iuyA1 ALA 79 HB3 0.02 0.08 -0.04 -0.04 1.41 1.43 1iuyA1 ARG 80 H 0.07 0.20 0.17 -0.55 8.46 8.34 1iuyA1 ARG 80 HA 0.19 0.27 1.13 -0.75 4.34 5.17 1iuyA1 ARG 80 HB2 0.07 -0.03 0.03 -0.04 1.90 1.93 1iuyA1 ARG 80 HB3 0.07 0.18 0.22 -0.04 1.80 2.23 1iuyA1 ARG 80 HG2 0.43 0.05 -0.18 -0.04 1.67 1.94 1iuyA1 ARG 80 HG3 0.12 -0.12 -0.11 -0.04 1.67 1.52 1iuyA1 ARG 80 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 1iuyA1 ARG 80 HD3 0.12 0.11 0.03 -0.04 3.22 3.45 1iuyA1 THR 81 H 0.03 0.40 0.12 -0.55 8.28 8.28 1iuyA1 THR 81 HA 0.02 0.12 0.48 -0.75 4.39 4.26 1iuyA1 THR 81 HB 0.01 -0.08 0.09 -0.04 4.32 4.30 1iuyA1 THR 81 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 1iuyA1 PRO 82 HA 0.01 0.13 0.35 -0.51 4.44 4.42 1iuyA1 PRO 82 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 1iuyA1 PRO 82 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1iuyA1 PRO 82 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1iuyA1 PRO 82 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1iuyA1 PRO 82 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1iuyA1 PRO 82 HD3 0.01 0.21 0.18 -0.04 3.65 4.02 1iuyA1 GLU 83 H 0.00 0.04 -0.17 -0.55 8.60 7.93 1iuyA1 GLU 83 HA -0.00 0.10 0.43 -0.75 4.29 4.07 1iuyA1 GLU 83 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1iuyA1 GLU 83 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 1iuyA1 GLU 83 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1iuyA1 GLU 83 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1iuyA1 ASP 84 H -0.01 0.05 -0.04 -0.55 8.40 7.85 1iuyA1 ASP 84 HA -0.02 0.26 0.92 -0.75 4.63 5.03 1iuyA1 ASP 84 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.66 1iuyA1 ASP 84 HB3 -0.04 -0.17 0.08 -0.04 2.70 2.53 1iuyA1 ARG 85 H -0.03 0.13 0.16 -0.55 8.46 8.16 1iuyA1 ARG 85 HA -0.03 0.30 0.64 -0.75 4.34 4.50 1iuyA1 ARG 85 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 1iuyA1 ARG 85 HB3 -0.01 0.05 0.06 -0.04 1.80 1.85 1iuyA1 ARG 85 HG2 -0.00 0.11 -0.05 -0.04 1.67 1.69 1iuyA1 ARG 85 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1iuyA1 ARG 85 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1iuyA1 ARG 85 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1iuyA1 LYS 86 H -0.08 0.02 0.05 -0.55 8.42 7.85 1iuyA1 LYS 86 HA -0.25 0.11 0.39 -0.75 4.32 3.81 1iuyA1 LYS 86 HB2 -0.06 0.01 0.13 -0.04 1.87 1.90 1iuyA1 LYS 86 HB3 -0.07 -0.14 0.03 -0.04 1.79 1.58 1iuyA1 LYS 86 HG2 -0.02 0.07 0.08 -0.04 1.46 1.55 1iuyA1 LYS 86 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1iuyA1 LYS 86 HD2 0.02 -0.17 0.10 -0.04 1.69 1.59 1iuyA1 LYS 86 HD3 0.12 0.01 0.07 -0.04 1.68 1.84 1iuyA1 LYS 86 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1iuyA1 LYS 86 HE3 0.02 0.07 0.03 -0.04 2.99 3.08 1iuyA1 VAL 87 H -0.15 0.02 -0.62 -0.55 8.24 6.95 1iuyA1 VAL 87 HA -0.17 -0.06 0.62 -0.75 4.13 3.77 1iuyA1 VAL 87 HB -0.05 0.06 0.04 -0.04 2.12 2.13 1iuyA1 VAL 87 HG13 -0.00 0.06 -0.09 -0.04 0.97 0.89 1iuyA1 VAL 87 HG23 -0.05 -0.05 -0.04 -0.04 0.95 0.77 1iuyA1 TYR 88 H -0.01 0.37 0.27 -0.55 8.29 8.37 1iuyA1 TYR 88 HA 0.02 0.35 1.17 -0.75 4.56 5.34 1iuyA1 TYR 88 HB2 0.04 0.11 0.12 -0.04 3.06 3.30 1iuyA1 TYR 88 HB3 0.05 -0.09 0.16 -0.04 2.98 3.05 1iuyA1 TYR 88 HD2 0.03 0.10 -0.06 -0.04 7.15 7.17 1iuyA1 TYR 88 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.64 1iuyA1 THR 89 H 0.19 0.53 0.29 -0.55 8.28 8.74 1iuyA1 THR 89 HA 0.13 0.16 0.79 -0.75 4.39 4.71 1iuyA1 THR 89 HB 0.07 0.10 -0.18 -0.04 4.32 4.27 1iuyA1 THR 89 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1iuyA1 TYR 90 H 0.21 0.73 0.27 -0.55 8.29 8.94 1iuyA1 TYR 90 HA 0.04 -0.02 0.57 -0.75 4.56 4.39 1iuyA1 TYR 90 HB2 0.04 0.19 0.31 -0.04 3.06 3.56 1iuyA1 TYR 90 HB3 0.03 -0.04 0.18 -0.04 2.98 3.11 1iuyA1 TYR 90 HD2 0.04 0.03 -0.00 -0.04 7.15 7.17 1iuyA1 TYR 90 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 1iuyA1 VAL 91 H -0.33 0.51 0.27 -0.55 8.24 8.15 1iuyA1 VAL 91 HA -0.15 0.13 0.69 -0.75 4.13 4.04 1iuyA1 VAL 91 HB -0.10 -0.03 0.08 -0.04 2.12 2.04 1iuyA1 VAL 91 HG13 -0.02 0.03 -0.39 -0.04 0.97 0.55 1iuyA1 VAL 91 HG23 -0.08 0.03 -0.51 -0.04 0.95 0.34 1iuyA1 ALA 92 H -1.08 0.13 -0.01 -0.55 8.40 6.89 1iuyA1 ALA 92 HA -0.32 0.41 0.81 -0.75 4.34 4.49 1iuyA1 ALA 92 HB3 -0.33 0.01 0.14 -0.04 1.41 1.18