============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 -30.635 56.867 34.245 -99.200 -91.000 HIS 17 0.900 -20.988 62.670 27.946 -99.200 -91.000 PHE 36 1.000 -29.181 55.963 19.639 -99.200 -91.000 HIS 45 0.900 -33.611 55.517 21.758 -99.200 -91.000 HIS 92 0.900 -15.169 52.428 36.317 -99.200 -91.000 HIS 96 0.900 -26.456 50.368 43.816 -99.200 -91.000 TYR 97 0.840 -21.906 44.716 49.115 -99.200 -91.000 PHE 104 1.000 -18.602 52.785 57.455 -99.200 -91.000 PHE 110 1.000 -16.654 56.083 46.345 -99.200 -91.000 HIS 133 0.900 -17.616 62.698 53.108 -99.200 -91.000 PHE 173 1.000 3.347 47.002 48.727 -99.200 -91.000 PHE 185 1.000 -2.384 63.408 43.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhfA1 LYS 2 HA -0.02 -0.11 0.21 -0.75 4.32 3.66 1jhfA1 LYS 2 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 1jhfA1 LYS 2 HB3 -0.03 -0.03 -0.05 -0.04 1.79 1.63 1jhfA1 LYS 2 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.41 1jhfA1 LYS 2 HG3 -0.03 0.11 0.04 -0.04 1.46 1.54 1jhfA1 LYS 2 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1jhfA1 LYS 2 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1jhfA1 LYS 2 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.91 1jhfA1 LYS 2 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1jhfA1 ALA 3 H -0.02 0.17 0.10 -0.55 8.40 8.11 1jhfA1 ALA 3 HA -0.01 0.17 0.81 -0.75 4.34 4.55 1jhfA1 ALA 3 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1jhfA1 LEU 4 H -0.01 0.19 0.10 -0.55 8.37 8.10 1jhfA1 LEU 4 HA -0.01 0.07 0.63 -0.75 4.35 4.28 1jhfA1 LEU 4 HB2 0.02 0.03 0.06 -0.04 1.64 1.70 1jhfA1 LEU 4 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1jhfA1 LEU 4 HG -0.05 0.06 -0.03 -0.04 1.64 1.58 1jhfA1 LEU 4 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.73 1jhfA1 LEU 4 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.60 1jhfA1 THR 5 H 0.01 0.06 0.17 -0.55 8.28 7.97 1jhfA1 THR 5 HA 0.01 0.21 0.50 -0.75 4.39 4.36 1jhfA1 THR 5 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 1jhfA1 THR 5 HG23 0.02 0.06 0.08 -0.04 1.22 1.33 1jhfA1 ALA 6 H 0.02 0.18 0.16 -0.55 8.40 8.22 1jhfA1 ALA 6 HA 0.02 0.17 0.40 -0.75 4.34 4.18 1jhfA1 ALA 6 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1jhfA1 ARG 7 H 0.01 0.09 -0.06 -0.55 8.46 7.95 1jhfA1 ARG 7 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1jhfA1 ARG 7 HB2 -0.00 0.05 0.09 -0.04 1.90 1.99 1jhfA1 ARG 7 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 1jhfA1 ARG 7 HG2 -0.82 -0.02 -0.14 -0.04 1.67 0.64 1jhfA1 ARG 7 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1jhfA1 ARG 7 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1jhfA1 ARG 7 HD3 -0.26 0.01 -0.03 -0.04 3.22 2.90 1jhfA1 GLN 8 H 0.02 0.04 -0.26 -0.55 8.47 7.71 1jhfA1 GLN 8 HA 0.03 0.07 0.43 -0.75 4.36 4.14 1jhfA1 GLN 8 HB2 0.03 -0.05 0.12 -0.04 2.15 2.20 1jhfA1 GLN 8 HB3 0.02 0.09 0.00 -0.04 2.02 2.10 1jhfA1 GLN 8 HG2 0.11 0.09 0.06 -0.04 2.40 2.61 1jhfA1 GLN 8 HG3 0.11 -0.09 0.04 -0.04 2.39 2.41 1jhfA1 GLN 8 HE21 0.02 0.09 0.04 -0.04 6.97 7.08 1jhfA1 GLN 8 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 1jhfA1 GLN 9 H 0.04 0.48 -0.35 -0.55 8.47 8.10 1jhfA1 GLN 9 HA 0.15 0.04 0.40 -0.75 4.36 4.19 1jhfA1 GLN 9 HB2 0.06 0.08 0.01 -0.04 2.15 2.25 1jhfA1 GLN 9 HB3 0.04 0.15 0.10 -0.04 2.02 2.27 1jhfA1 GLN 9 HG2 0.05 0.02 -0.05 -0.04 2.40 2.38 1jhfA1 GLN 9 HG3 0.07 -0.06 -0.17 -0.04 2.39 2.19 1jhfA1 GLN 9 HE21 0.09 0.02 -0.01 -0.04 6.97 7.03 1jhfA1 GLN 9 HE22 0.06 0.04 -0.03 -0.04 7.69 7.72 1jhfA1 GLU 10 H 0.03 0.38 -0.18 -0.55 8.60 8.29 1jhfA1 GLU 10 HA 0.01 0.05 0.47 -0.75 4.29 4.07 1jhfA1 GLU 10 HB2 0.01 0.07 0.15 -0.04 2.09 2.29 1jhfA1 GLU 10 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1jhfA1 GLU 10 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1jhfA1 GLU 10 HG3 0.01 0.13 0.08 -0.04 2.34 2.52 1jhfA1 VAL 11 H 0.05 0.42 -0.21 -0.55 8.24 7.95 1jhfA1 VAL 11 HA 0.05 0.04 0.47 -0.75 4.13 3.93 1jhfA1 VAL 11 HB 0.10 0.10 0.11 -0.04 2.12 2.39 1jhfA1 VAL 11 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.91 1jhfA1 VAL 11 HG23 0.11 0.04 0.01 -0.04 0.95 1.07 1jhfA1 PHE 12 H 0.21 0.57 -0.12 -0.55 8.34 8.45 1jhfA1 PHE 12 HA 0.02 -0.00 0.35 -0.75 4.62 4.23 1jhfA1 PHE 12 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 1jhfA1 PHE 12 HB3 0.01 0.09 0.13 -0.04 3.06 3.24 1jhfA1 PHE 12 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 1jhfA1 PHE 12 HE2 0.01 0.05 -0.03 -0.04 7.38 7.37 1jhfA1 PHE 12 HZ 0.01 0.12 0.02 -0.04 7.32 7.42 1jhfA1 ASP 13 H 0.06 0.64 -0.17 -0.55 8.40 8.38 1jhfA1 ASP 13 HA -0.21 0.03 0.45 -0.75 4.63 4.15 1jhfA1 ASP 13 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 1jhfA1 ASP 13 HB3 -0.07 -0.11 -0.00 -0.04 2.70 2.48 1jhfA1 LEU 14 H -0.01 0.51 -0.21 -0.55 8.37 8.12 1jhfA1 LEU 14 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 1jhfA1 LEU 14 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1jhfA1 LEU 14 HB3 0.02 0.11 0.15 -0.04 1.64 1.88 1jhfA1 LEU 14 HG 0.16 -0.04 -0.17 -0.04 1.64 1.54 1jhfA1 LEU 14 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1jhfA1 LEU 14 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1jhfA1 ILE 15 H 0.01 0.50 -0.19 -0.55 8.25 8.02 1jhfA1 ILE 15 HA 0.03 -0.01 0.44 -0.75 4.18 3.88 1jhfA1 ILE 15 HB 0.04 0.15 0.14 -0.04 1.89 2.17 1jhfA1 ILE 15 HG12 0.03 -0.05 0.00 -0.04 1.49 1.43 1jhfA1 ILE 15 HG13 0.06 0.13 0.05 -0.04 1.21 1.40 1jhfA1 ILE 15 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 1jhfA1 ILE 15 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 1jhfA1 ARG 16 H -0.21 0.55 -0.10 -0.55 8.46 8.16 1jhfA1 ARG 16 HA -0.12 0.02 0.39 -0.75 4.34 3.88 1jhfA1 ARG 16 HB2 -0.30 0.06 0.19 -0.04 1.90 1.81 1jhfA1 ARG 16 HB3 -0.20 -0.01 0.03 -0.04 1.80 1.57 1jhfA1 ARG 16 HG2 -0.30 -0.04 0.02 -0.04 1.67 1.31 1jhfA1 ARG 16 HG3 -0.82 0.12 0.08 -0.04 1.67 1.01 1jhfA1 ARG 16 HD2 -0.29 0.00 -0.00 -0.04 3.22 2.89 1jhfA1 ARG 16 HD3 -0.60 0.03 -0.01 -0.04 3.22 2.60 1jhfA1 ASP 17 H -0.10 0.61 -0.11 -0.55 8.40 8.25 1jhfA1 ASP 17 HA -0.11 0.01 0.39 -0.75 4.63 4.16 1jhfA1 ASP 17 HB2 -0.10 0.09 0.15 -0.04 2.71 2.82 1jhfA1 ASP 17 HB3 -0.14 -0.03 0.04 -0.04 2.70 2.53 1jhfA1 HIS 18 H 0.07 0.58 -0.16 -0.55 8.41 8.34 1jhfA1 HIS 18 HA -0.04 -0.02 0.44 -0.75 4.63 4.25 1jhfA1 HIS 18 HB2 -0.04 0.16 0.23 -0.04 3.26 3.57 1jhfA1 HIS 18 HB3 -0.03 0.20 0.00 -0.04 3.20 3.33 1jhfA1 HIS 18 HD2 -0.02 0.05 -0.04 -0.04 6.97 6.91 1jhfA1 HIS 18 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 1jhfA1 ILE 19 H 0.03 0.49 -0.18 -0.55 8.25 8.04 1jhfA1 ILE 19 HA 0.02 -0.05 0.31 -0.75 4.18 3.71 1jhfA1 ILE 19 HB -0.02 0.12 0.07 -0.04 1.89 2.02 1jhfA1 ILE 19 HG12 0.02 -0.06 -0.44 -0.04 1.49 0.96 1jhfA1 ILE 19 HG13 0.02 0.19 -0.08 -0.04 1.21 1.30 1jhfA1 ILE 19 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.71 1jhfA1 ILE 19 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1jhfA1 SER 20 H -0.05 0.57 -0.14 -0.55 8.46 8.30 1jhfA1 SER 20 HA -0.05 0.04 0.38 -0.75 4.49 4.11 1jhfA1 SER 20 HB2 -0.09 0.08 0.06 -0.04 3.95 3.97 1jhfA1 SER 20 HB3 -0.08 -0.16 -0.06 -0.04 3.93 3.58 1jhfA1 GLN 21 H -0.06 0.34 -0.37 -0.55 8.47 7.84 1jhfA1 GLN 21 HA -0.05 0.08 0.70 -0.75 4.36 4.33 1jhfA1 GLN 21 HB2 -0.10 -0.03 0.05 -0.04 2.15 2.03 1jhfA1 GLN 21 HB3 -0.11 0.06 0.11 -0.04 2.02 2.04 1jhfA1 GLN 21 HG2 -0.10 -0.03 -0.07 -0.04 2.40 2.17 1jhfA1 GLN 21 HG3 -0.05 0.01 -0.08 -0.04 2.39 2.22 1jhfA1 GLN 21 HE21 -0.05 -0.08 -0.36 -0.04 6.97 6.43 1jhfA1 GLN 21 HE22 -0.07 0.04 -0.13 -0.04 7.69 7.49 1jhfA1 THR 22 H -0.01 0.44 0.09 -0.55 8.28 8.26 1jhfA1 THR 22 HA -0.01 0.19 0.98 -0.75 4.39 4.80 1jhfA1 THR 22 HB 0.02 -0.06 0.11 -0.04 4.32 4.36 1jhfA1 THR 22 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.07 1jhfA1 GLY 23 H -0.00 0.38 0.19 -0.55 8.43 8.45 1jhfA1 GLY 23 HA2 -0.00 0.11 0.41 -0.51 4.01 4.02 1jhfA1 GLY 23 HA3 0.00 0.03 0.54 -0.51 4.01 4.07 1jhfA1 MET 24 H 0.03 0.11 -0.34 -0.55 8.47 7.71 1jhfA1 MET 24 HA 0.01 0.21 0.86 -0.75 4.52 4.85 1jhfA1 MET 24 HB2 0.01 0.04 -0.18 -0.04 2.15 1.99 1jhfA1 MET 24 HB3 0.03 -0.07 -0.06 -0.04 2.03 1.88 1jhfA1 MET 24 HG2 -0.00 0.20 -0.05 -0.04 2.63 2.74 1jhfA1 MET 24 HG3 0.00 0.02 0.07 -0.04 2.56 2.61 1jhfA1 MET 24 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1jhfA1 PRO 25 HA -0.00 0.11 0.50 -0.51 4.44 4.55 1jhfA1 PRO 25 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1jhfA1 PRO 25 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 1jhfA1 PRO 25 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.92 1jhfA1 PRO 25 HG3 0.00 0.13 0.15 -0.04 2.03 2.26 1jhfA1 PRO 25 HD2 0.00 0.09 0.28 -0.04 3.68 4.01 1jhfA1 PRO 25 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 1jhfA1 PRO 26 HA -0.33 0.11 0.61 -0.51 4.44 4.32 1jhfA1 PRO 26 HB2 -0.34 -0.05 -0.01 -0.04 2.28 1.84 1jhfA1 PRO 26 HB3 -1.31 0.08 0.03 -0.04 2.02 0.79 1jhfA1 PRO 26 HG2 -0.11 -0.02 -0.05 -0.04 2.03 1.81 1jhfA1 PRO 26 HG3 -0.13 0.05 -0.10 -0.04 2.03 1.81 1jhfA1 PRO 26 HD2 -0.05 0.06 0.19 -0.04 3.68 3.85 1jhfA1 PRO 26 HD3 -0.08 0.22 0.20 -0.04 3.65 3.96 1jhfA1 THR 27 H -0.13 0.08 0.16 -0.55 8.28 7.85 1jhfA1 THR 27 HA -0.04 0.17 0.60 -0.75 4.39 4.37 1jhfA1 THR 27 HB -0.02 -0.08 0.20 -0.04 4.32 4.38 1jhfA1 THR 27 HG23 -0.03 0.06 0.05 -0.04 1.22 1.25 1jhfA1 ARG 28 H -0.00 0.19 0.17 -0.55 8.46 8.26 1jhfA1 ARG 28 HA 0.03 0.16 0.41 -0.75 4.34 4.19 1jhfA1 ARG 28 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1jhfA1 ARG 28 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 1jhfA1 ARG 28 HG2 0.03 0.04 0.01 -0.04 1.67 1.70 1jhfA1 ARG 28 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 1jhfA1 ARG 28 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 1jhfA1 ARG 28 HD3 0.01 -0.04 0.06 -0.04 3.22 3.20 1jhfA1 ALA 29 H -0.00 0.08 -0.12 -0.55 8.40 7.81 1jhfA1 ALA 29 HA 0.02 0.08 0.44 -0.75 4.34 4.13 1jhfA1 ALA 29 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1jhfA1 GLU 30 H -0.03 0.02 -0.26 -0.55 8.60 7.78 1jhfA1 GLU 30 HA -0.02 0.11 0.42 -0.75 4.29 4.05 1jhfA1 GLU 30 HB2 -0.11 -0.01 0.13 -0.04 2.09 2.06 1jhfA1 GLU 30 HB3 -0.07 0.11 0.01 -0.04 1.99 2.00 1jhfA1 GLU 30 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1jhfA1 GLU 30 HG3 -0.03 -0.11 0.04 -0.04 2.34 2.20 1jhfA1 ILE 31 H -0.03 0.36 -0.33 -0.55 8.25 7.70 1jhfA1 ILE 31 HA -0.07 0.09 0.36 -0.75 4.18 3.81 1jhfA1 ILE 31 HB 0.04 0.05 0.11 -0.04 1.89 2.05 1jhfA1 ILE 31 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.40 1jhfA1 ILE 31 HG13 -0.05 0.09 -0.08 -0.04 1.21 1.13 1jhfA1 ILE 31 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 1jhfA1 ILE 31 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1jhfA1 ALA 32 H 0.02 0.43 -0.16 -0.55 8.40 8.14 1jhfA1 ALA 32 HA -0.08 -0.03 0.30 -0.75 4.34 3.78 1jhfA1 ALA 32 HB3 0.12 0.02 -0.12 -0.04 1.41 1.39 1jhfA1 GLN 33 H -0.04 0.41 -0.32 -0.55 8.47 7.98 1jhfA1 GLN 33 HA -0.03 0.08 0.43 -0.75 4.36 4.08 1jhfA1 GLN 33 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 1jhfA1 GLN 33 HB3 -0.02 0.06 0.17 -0.04 2.02 2.18 1jhfA1 GLN 33 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 1jhfA1 GLN 33 HG3 -0.02 0.06 -0.32 -0.04 2.39 2.07 1jhfA1 GLN 33 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1jhfA1 GLN 33 HE22 -0.02 0.03 -0.13 -0.04 7.69 7.52 1jhfA1 ARG 34 H -0.08 0.52 -0.05 -0.55 8.46 8.29 1jhfA1 ARG 34 HA -0.06 0.06 0.43 -0.75 4.34 4.01 1jhfA1 ARG 34 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 1jhfA1 ARG 34 HB3 -0.08 0.01 0.10 -0.04 1.80 1.79 1jhfA1 ARG 34 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1jhfA1 ARG 34 HG3 -0.06 0.00 -0.06 -0.04 1.67 1.51 1jhfA1 ARG 34 HD2 -0.04 0.01 0.08 -0.04 3.22 3.23 1jhfA1 ARG 34 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1jhfA1 LEU 35 H -0.32 0.42 -0.24 -0.55 8.37 7.69 1jhfA1 LEU 35 HA -0.22 0.19 0.77 -0.75 4.35 4.33 1jhfA1 LEU 35 HB2 -1.36 0.00 0.01 -0.04 1.64 0.25 1jhfA1 LEU 35 HB3 -0.65 -0.06 0.09 -0.04 1.64 0.98 1jhfA1 LEU 35 HG -0.27 0.02 -0.06 -0.04 1.64 1.29 1jhfA1 LEU 35 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 1jhfA1 LEU 35 HD23 -0.13 0.03 -0.13 -0.04 0.89 0.62 1jhfA1 GLY 36 H -0.16 0.26 -0.52 -0.55 8.43 7.45 1jhfA1 GLY 36 HA2 -0.03 0.06 0.30 -0.51 4.01 3.84 1jhfA1 GLY 36 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.77 1jhfA1 PHE 37 H -0.10 0.31 -0.06 -0.55 8.34 7.94 1jhfA1 PHE 37 HA 0.03 0.09 0.51 -0.75 4.62 4.50 1jhfA1 PHE 37 HB2 0.03 -0.07 0.03 -0.04 3.15 3.11 1jhfA1 PHE 37 HB3 0.05 -0.16 0.04 -0.04 3.06 2.95 1jhfA1 PHE 37 HD2 0.05 -0.01 -0.20 -0.04 7.28 7.08 1jhfA1 PHE 37 HE2 -0.00 -0.00 -0.07 -0.04 7.38 7.26 1jhfA1 PHE 37 HZ -0.25 -0.01 -0.06 -0.04 7.32 6.96 1jhfA1 ARG 38 H 0.13 0.09 0.16 -0.55 8.46 8.29 1jhfA1 ARG 38 HA 0.07 0.17 0.38 -0.75 4.34 4.21 1jhfA1 ARG 38 HB2 0.03 0.02 0.09 -0.04 1.90 2.01 1jhfA1 ARG 38 HB3 0.05 0.05 0.14 -0.04 1.80 2.00 1jhfA1 ARG 38 HG2 0.02 -0.08 0.12 -0.04 1.67 1.70 1jhfA1 ARG 38 HG3 0.02 -0.05 -0.14 -0.04 1.67 1.46 1jhfA1 ARG 38 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1jhfA1 ARG 38 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1jhfA1 SER 39 H 0.12 0.09 -0.21 -0.55 8.46 7.91 1jhfA1 SER 39 HA 0.06 0.22 0.35 -0.75 4.49 4.37 1jhfA1 SER 39 HB2 0.03 -0.00 0.14 -0.04 3.95 4.07 1jhfA1 SER 39 HB3 0.03 0.33 -0.08 -0.04 3.93 4.17 1jhfA1 PRO 40 HA 0.08 0.12 0.37 -0.51 4.44 4.50 1jhfA1 PRO 40 HB2 0.03 0.07 0.01 -0.04 2.28 2.34 1jhfA1 PRO 40 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.93 1jhfA1 PRO 40 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 1jhfA1 PRO 40 HG3 0.03 0.03 0.00 -0.04 2.03 2.06 1jhfA1 PRO 40 HD2 0.03 0.15 0.19 -0.04 3.68 4.01 1jhfA1 PRO 40 HD3 0.04 0.24 0.16 -0.04 3.65 4.04 1jhfA1 ASN 41 H 0.02 0.17 -0.29 -0.55 8.53 7.88 1jhfA1 ASN 41 HA 0.00 0.09 0.39 -0.75 4.76 4.49 1jhfA1 ASN 41 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.83 1jhfA1 ASN 41 HB3 -0.02 0.06 -0.10 -0.04 2.79 2.69 1jhfA1 ASN 41 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1jhfA1 ASN 41 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 1jhfA1 ALA 42 H 0.02 0.23 -0.28 -0.55 8.40 7.82 1jhfA1 ALA 42 HA -0.13 0.08 0.42 -0.75 4.34 3.96 1jhfA1 ALA 42 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 1jhfA1 ALA 43 H 0.13 0.24 -0.25 -0.55 8.40 7.97 1jhfA1 ALA 43 HA 0.34 0.06 0.42 -0.75 4.34 4.42 1jhfA1 ALA 43 HB3 0.22 0.02 0.08 -0.04 1.41 1.70 1jhfA1 GLU 44 H 0.04 0.44 -0.15 -0.55 8.60 8.38 1jhfA1 GLU 44 HA 0.03 0.02 0.38 -0.75 4.29 3.97 1jhfA1 GLU 44 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 1jhfA1 GLU 44 HB3 -0.01 0.15 0.12 -0.04 1.99 2.21 1jhfA1 GLU 44 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1jhfA1 GLU 44 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 1jhfA1 GLU 45 H -0.09 0.37 -0.32 -0.55 8.60 8.02 1jhfA1 GLU 45 HA -0.09 0.05 0.43 -0.75 4.29 3.92 1jhfA1 GLU 45 HB2 -0.39 0.14 0.12 -0.04 2.09 1.93 1jhfA1 GLU 45 HB3 -0.24 -0.02 0.02 -0.04 1.99 1.70 1jhfA1 GLU 45 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.20 1jhfA1 GLU 45 HG3 -0.11 0.24 0.10 -0.04 2.34 2.53 1jhfA1 HIS 46 H -0.15 0.35 -0.16 -0.55 8.41 7.90 1jhfA1 HIS 46 HA -0.02 0.03 0.46 -0.75 4.63 4.33 1jhfA1 HIS 46 HB2 0.06 0.14 0.10 -0.04 3.26 3.52 1jhfA1 HIS 46 HB3 0.05 -0.04 0.00 -0.04 3.20 3.17 1jhfA1 HIS 46 HD2 -0.04 -0.06 -0.03 -0.04 6.97 6.80 1jhfA1 HIS 46 HE1 -0.65 -0.01 -0.03 -0.04 7.75 7.01 1jhfA1 LEU 47 H 0.08 0.43 -0.25 -0.55 8.37 8.09 1jhfA1 LEU 47 HA 0.07 0.03 0.39 -0.75 4.35 4.08 1jhfA1 LEU 47 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 1jhfA1 LEU 47 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1jhfA1 LEU 47 HG 0.11 0.17 -0.00 -0.04 1.64 1.87 1jhfA1 LEU 47 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 1jhfA1 LEU 47 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 1jhfA1 LYS 48 H -0.00 0.48 -0.22 -0.55 8.42 8.12 1jhfA1 LYS 48 HA -0.01 0.03 0.43 -0.75 4.32 4.02 1jhfA1 LYS 48 HB2 -0.03 0.17 0.19 -0.04 1.87 2.16 1jhfA1 LYS 48 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 1jhfA1 LYS 48 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1jhfA1 LYS 48 HG3 -0.02 0.17 0.06 -0.04 1.46 1.63 1jhfA1 LYS 48 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.56 1jhfA1 LYS 48 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1jhfA1 LYS 48 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1jhfA1 LYS 48 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1jhfA1 ALA 49 H -0.01 0.37 -0.22 -0.55 8.40 8.00 1jhfA1 ALA 49 HA -0.02 0.06 0.45 -0.75 4.34 4.08 1jhfA1 ALA 49 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1jhfA1 LEU 50 H 0.01 0.41 -0.22 -0.55 8.37 8.03 1jhfA1 LEU 50 HA -0.08 0.05 0.41 -0.75 4.35 3.97 1jhfA1 LEU 50 HB2 0.01 0.11 0.09 -0.04 1.64 1.80 1jhfA1 LEU 50 HB3 -0.09 -0.04 -0.06 -0.04 1.64 1.41 1jhfA1 LEU 50 HG 0.04 0.16 0.04 -0.04 1.64 1.85 1jhfA1 LEU 50 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.90 1jhfA1 LEU 50 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.69 1jhfA1 ALA 51 H -0.01 0.47 -0.21 -0.55 8.40 8.10 1jhfA1 ALA 51 HA -0.02 0.21 0.48 -0.75 4.34 4.26 1jhfA1 ALA 51 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1jhfA1 ARG 52 H -0.02 0.46 -0.15 -0.55 8.46 8.20 1jhfA1 ARG 52 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1jhfA1 ARG 52 HB2 -0.02 0.13 0.18 -0.04 1.90 2.15 1jhfA1 ARG 52 HB3 -0.02 0.11 0.11 -0.04 1.80 1.96 1jhfA1 ARG 52 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1jhfA1 ARG 52 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.68 1jhfA1 ARG 52 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1jhfA1 ARG 52 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.15 1jhfA1 LYS 53 H -0.05 0.26 -0.46 -0.55 8.42 7.62 1jhfA1 LYS 53 HA -0.04 0.12 0.67 -0.75 4.32 4.33 1jhfA1 LYS 53 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.81 1jhfA1 LYS 53 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.74 1jhfA1 LYS 53 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.33 1jhfA1 LYS 53 HG3 -0.04 0.23 0.03 -0.04 1.46 1.65 1jhfA1 LYS 53 HD2 -0.05 -0.09 -0.10 -0.04 1.69 1.42 1jhfA1 LYS 53 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.46 1jhfA1 LYS 53 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1jhfA1 LYS 53 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1jhfA1 GLY 54 H -0.04 0.40 -0.58 -0.55 8.43 7.65 1jhfA1 GLY 54 HA2 -0.03 0.09 0.32 -0.51 4.01 3.88 1jhfA1 GLY 54 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 1jhfA1 VAL 55 H -0.13 0.34 -0.11 -0.55 8.24 7.79 1jhfA1 VAL 55 HA -0.09 0.22 0.68 -0.75 4.13 4.20 1jhfA1 VAL 55 HB -0.75 -0.02 0.08 -0.04 2.12 1.39 1jhfA1 VAL 55 HG13 -0.31 0.02 -0.10 -0.04 0.97 0.54 1jhfA1 VAL 55 HG23 -0.52 0.02 -0.08 -0.04 0.95 0.33 1jhfA1 ILE 56 H -0.05 0.24 -0.09 -0.55 8.25 7.80 1jhfA1 ILE 56 HA 0.05 0.22 0.87 -0.75 4.18 4.58 1jhfA1 ILE 56 HB 0.06 0.01 0.01 -0.04 1.89 1.93 1jhfA1 ILE 56 HG12 -0.02 -0.08 -0.44 -0.04 1.49 0.91 1jhfA1 ILE 56 HG13 0.00 -0.02 -0.44 -0.04 1.21 0.72 1jhfA1 ILE 56 HG23 0.15 -0.02 -0.26 -0.04 0.93 0.75 1jhfA1 ILE 56 HD13 0.04 0.04 -0.12 -0.04 0.88 0.81 1jhfA1 GLU 57 H 0.03 0.59 0.29 -0.55 8.60 8.97 1jhfA1 GLU 57 HA 0.01 0.14 0.82 -0.75 4.29 4.50 1jhfA1 GLU 57 HB2 0.01 0.05 -0.12 -0.04 2.09 1.99 1jhfA1 GLU 57 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1jhfA1 GLU 57 HG2 0.01 -0.03 -0.41 -0.04 2.34 1.88 1jhfA1 GLU 57 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1jhfA1 ILE 58 H 0.01 0.20 0.12 -0.55 8.25 8.03 1jhfA1 ILE 58 HA 0.01 0.29 1.02 -0.75 4.18 4.75 1jhfA1 ILE 58 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1jhfA1 ILE 58 HG12 0.02 0.04 -0.13 -0.04 1.49 1.37 1jhfA1 ILE 58 HG13 0.01 -0.05 -0.25 -0.04 1.21 0.88 1jhfA1 ILE 58 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1jhfA1 ILE 58 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1jhfA1 VAL 59 H 0.01 0.61 0.17 -0.55 8.24 8.48 1jhfA1 VAL 59 HA 0.00 0.12 1.00 -0.75 4.13 4.50 1jhfA1 VAL 59 HB 0.01 0.04 -0.03 -0.04 2.12 2.09 1jhfA1 VAL 59 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1jhfA1 VAL 59 HG23 0.01 0.03 -0.05 -0.04 0.95 0.89 1jhfA1 SER 60 H 0.00 0.12 0.12 -0.55 8.46 8.15 1jhfA1 SER 60 HA 0.00 0.04 0.46 -0.75 4.49 4.23 1jhfA1 SER 60 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1jhfA1 SER 60 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1jhfA1 GLY 61 H 0.00 0.17 0.19 -0.55 8.43 8.24 1jhfA1 GLY 61 HA2 0.00 -0.04 0.27 -0.51 4.01 3.74 1jhfA1 GLY 61 HA3 0.00 0.16 0.89 -0.51 4.01 4.55 1jhfA1 ALA 62 H 0.00 0.11 0.08 -0.55 8.40 8.05 1jhfA1 ALA 62 HA 0.00 -0.03 0.35 -0.75 4.34 3.92 1jhfA1 ALA 62 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1jhfA1 SER 63 H -0.00 0.05 0.16 -0.55 8.46 8.12 1jhfA1 SER 63 HA -0.00 0.04 0.52 -0.75 4.49 4.29 1jhfA1 SER 63 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 1jhfA1 SER 63 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 1jhfA1 ARG 64 H -0.01 -0.01 0.15 -0.55 8.46 8.04 1jhfA1 ARG 64 HA -0.01 0.01 0.20 -0.75 4.34 3.79 1jhfA1 ARG 64 HB2 -0.01 0.29 0.12 -0.04 1.90 2.26 1jhfA1 ARG 64 HB3 -0.01 0.08 0.17 -0.04 1.80 2.00 1jhfA1 ARG 64 HG2 -0.03 0.04 -0.18 -0.04 1.67 1.45 1jhfA1 ARG 64 HG3 -0.02 -0.22 -0.27 -0.04 1.67 1.13 1jhfA1 ARG 64 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.08 1jhfA1 ARG 64 HD3 -0.01 0.12 -0.04 -0.04 3.22 3.25 1jhfA1 GLY 65 H 0.00 0.01 -0.11 -0.55 8.43 7.79 1jhfA1 GLY 65 HA2 0.00 0.20 0.54 -0.51 4.01 4.24 1jhfA1 GLY 65 HA3 0.00 0.16 0.30 -0.51 4.01 3.97 1jhfA1 ILE 66 H 0.01 0.45 -0.20 -0.55 8.25 7.96 1jhfA1 ILE 66 HA 0.02 0.24 0.98 -0.75 4.18 4.67 1jhfA1 ILE 66 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 1jhfA1 ILE 66 HG12 0.02 0.04 -0.12 -0.04 1.49 1.40 1jhfA1 ILE 66 HG13 0.01 -0.15 -0.39 -0.04 1.21 0.64 1jhfA1 ILE 66 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1jhfA1 ILE 66 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1jhfA1 ARG 67 H 0.03 0.47 0.29 -0.55 8.46 8.70 1jhfA1 ARG 67 HA 0.03 0.18 0.89 -0.75 4.34 4.68 1jhfA1 ARG 67 HB2 0.02 0.02 -0.14 -0.04 1.90 1.76 1jhfA1 ARG 67 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 1jhfA1 ARG 67 HG2 0.03 0.25 -0.22 -0.04 1.67 1.69 1jhfA1 ARG 67 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1jhfA1 ARG 67 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.03 1jhfA1 ARG 67 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1jhfA1 LEU 68 H 0.04 0.14 0.13 -0.55 8.37 8.14 1jhfA1 LEU 68 HA 0.11 0.18 0.75 -0.75 4.35 4.64 1jhfA1 LEU 68 HB2 0.05 -0.05 0.05 -0.04 1.64 1.65 1jhfA1 LEU 68 HB3 0.11 0.14 0.04 -0.04 1.64 1.90 1jhfA1 LEU 68 HG 0.04 -0.06 -0.02 -0.04 1.64 1.56 1jhfA1 LEU 68 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1jhfA1 LEU 68 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 1jhfA1 LEU 69 H 0.09 0.60 0.18 -0.55 8.37 8.69 1jhfA1 LEU 69 HA 0.03 0.08 0.80 -0.75 4.35 4.51 1jhfA1 LEU 69 HB2 0.02 0.22 -0.21 -0.04 1.64 1.62 1jhfA1 LEU 69 HB3 0.02 -0.07 0.02 -0.04 1.64 1.56 1jhfA1 LEU 69 HG 0.03 -0.07 -0.54 -0.04 1.64 1.02 1jhfA1 LEU 69 HD13 0.00 0.01 -0.22 -0.04 0.93 0.68 1jhfA1 LEU 69 HD23 0.02 0.03 -0.16 -0.04 0.89 0.75 1jhfA1 GLN 70 H 0.02 0.08 0.12 -0.55 8.47 8.15 1jhfA1 GLN 70 HA 0.02 -0.05 0.34 -0.75 4.36 3.92 1jhfA1 GLN 70 HB2 0.02 0.20 -0.11 -0.04 2.15 2.23 1jhfA1 GLN 70 HB3 0.02 0.02 0.20 -0.04 2.02 2.21 1jhfA1 GLN 70 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1jhfA1 GLN 70 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.28 1jhfA1 GLN 70 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1jhfA1 GLN 70 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 1jhfA1 GLU 71 H 0.04 -0.01 -0.19 -0.55 8.60 7.89 1jhfA1 GLU 71 HA 0.05 0.19 0.38 -0.75 4.29 4.16 1jhfA1 GLU 71 HB2 0.03 -0.07 0.00 -0.04 2.09 2.01 1jhfA1 GLU 71 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 1jhfA1 GLU 71 HG2 0.05 0.06 -0.14 -0.04 2.34 2.28 1jhfA1 GLU 71 HG3 0.05 -0.03 -0.33 -0.04 2.34 1.99 1jhfA1 GLU 72 H 0.03 -0.05 -0.13 -0.55 8.60 7.90 1jhfA1 GLU 72 HA 0.04 0.06 0.45 -0.75 4.29 4.08 1jhfA1 GLU 72 HB2 0.02 -0.03 0.04 -0.04 2.09 2.09 1jhfA1 GLU 72 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1jhfA1 GLU 72 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1jhfA1 GLU 72 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1jhfA1 GLU 73 H 0.04 0.21 0.24 -0.55 8.60 8.54 1jhfA1 GLU 73 HA 0.01 0.13 0.84 -0.75 4.29 4.52 1jhfA1 GLU 73 HB2 0.07 0.02 -0.04 -0.04 2.09 2.10 1jhfA1 GLU 73 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1jhfA1 GLU 73 HG2 0.04 0.25 -0.21 -0.04 2.34 2.38 1jhfA1 GLU 73 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.26 1jhfA1 GLU 74 H 0.02 0.12 0.11 -0.55 8.60 8.30 1jhfA1 GLU 74 HA 0.05 0.09 0.66 -0.75 4.29 4.33 1jhfA1 GLU 74 HB2 0.03 -0.00 0.06 -0.04 2.09 2.13 1jhfA1 GLU 74 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 1jhfA1 GLU 74 HG2 0.02 0.01 -0.04 -0.04 2.34 2.30 1jhfA1 GLU 74 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1jhfA1 GLY 75 H 0.07 0.06 0.18 -0.55 8.43 8.20 1jhfA1 GLY 75 HA2 0.10 0.05 0.43 -0.51 4.01 4.08 1jhfA1 GLY 75 HA3 0.12 0.11 0.58 -0.51 4.01 4.31 1jhfA1 LEU 76 H 0.17 0.54 0.32 -0.55 8.37 8.85 1jhfA1 LEU 76 HA 0.12 0.32 0.87 -0.75 4.35 4.91 1jhfA1 LEU 76 HB2 0.07 -0.12 -0.01 -0.04 1.64 1.53 1jhfA1 LEU 76 HB3 0.03 0.01 -0.14 -0.04 1.64 1.50 1jhfA1 LEU 76 HG 0.11 -0.01 -0.46 -0.04 1.64 1.24 1jhfA1 LEU 76 HD13 0.06 -0.04 -0.25 -0.04 0.93 0.66 1jhfA1 LEU 76 HD23 0.06 0.04 -0.33 -0.04 0.89 0.62 1jhfA1 PRO 77 HA -0.43 0.18 0.81 -0.51 4.44 4.49 1jhfA1 PRO 77 HB2 -0.22 0.03 0.00 -0.04 2.28 2.05 1jhfA1 PRO 77 HB3 -0.36 0.03 0.09 -0.04 2.02 1.73 1jhfA1 PRO 77 HG2 0.04 -0.07 0.18 -0.04 2.03 2.14 1jhfA1 PRO 77 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 1jhfA1 PRO 77 HD2 0.11 0.24 0.35 -0.04 3.68 4.33 1jhfA1 PRO 77 HD3 0.14 0.17 0.15 -0.04 3.65 4.07 1jhfA1 LEU 78 H -0.19 0.57 0.37 -0.55 8.37 8.57 1jhfA1 LEU 78 HA -0.11 0.20 0.98 -0.75 4.35 4.67 1jhfA1 LEU 78 HB2 -0.43 -0.01 -0.08 -0.04 1.64 1.08 1jhfA1 LEU 78 HB3 -0.13 -0.08 0.11 -0.04 1.64 1.50 1jhfA1 LEU 78 HG -0.09 -0.01 -0.40 -0.04 1.64 1.10 1jhfA1 LEU 78 HD13 -0.16 0.02 -0.20 -0.04 0.93 0.55 1jhfA1 LEU 78 HD23 -0.18 -0.01 -0.13 -0.04 0.89 0.52 1jhfA1 VAL 79 H -0.01 0.74 0.34 -0.55 8.24 8.77 1jhfA1 VAL 79 HA -0.05 0.20 0.78 -0.75 4.13 4.31 1jhfA1 VAL 79 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 1jhfA1 VAL 79 HG13 -0.09 0.05 -0.12 -0.04 0.97 0.78 1jhfA1 VAL 79 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.54 1jhfA1 GLY 80 H -0.02 0.65 0.24 -0.55 8.43 8.76 1jhfA1 GLY 80 HA2 -0.04 0.05 0.76 -0.51 4.01 4.27 1jhfA1 GLY 80 HA3 -0.03 -0.01 0.42 -0.51 4.01 3.88 1jhfA1 ARG 81 H -0.04 0.07 0.14 -0.55 8.46 8.08 1jhfA1 ARG 81 HA -0.09 0.04 0.47 -0.75 4.34 4.00 1jhfA1 ARG 81 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.91 1jhfA1 ARG 81 HB3 -0.04 0.01 0.09 -0.04 1.80 1.82 1jhfA1 ARG 81 HG2 -0.06 0.09 -0.24 -0.04 1.67 1.41 1jhfA1 ARG 81 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 1jhfA1 ARG 81 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1jhfA1 ARG 81 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1jhfA1 VAL 82 H -0.17 0.10 0.20 -0.55 8.24 7.81 1jhfA1 VAL 82 HA -1.09 0.15 0.79 -0.75 4.13 3.23 1jhfA1 VAL 82 HB -0.19 -0.08 0.12 -0.04 2.12 1.93 1jhfA1 VAL 82 HG13 -0.21 0.03 -0.17 -0.04 0.97 0.58 1jhfA1 VAL 82 HG23 -0.29 0.03 -0.03 -0.04 0.95 0.62 1jhfA1 ALA 83 H -0.01 0.15 0.08 -0.55 8.40 8.07 1jhfA1 ALA 83 HA -0.01 0.08 0.65 -0.75 4.34 4.31 1jhfA1 ALA 83 HB3 0.11 0.01 0.00 -0.04 1.41 1.49 1jhfA1 ALA 84 H -0.00 0.07 0.12 -0.55 8.40 8.04 1jhfA1 ALA 84 HA -0.01 0.07 0.40 -0.75 4.34 4.05 1jhfA1 ALA 84 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1jhfA1 ASP 85 H -0.01 0.09 0.11 -0.55 8.40 8.04 1jhfA1 ASP 85 HA -0.02 -0.01 0.27 -0.75 4.63 4.11 1jhfA1 ASP 85 HB2 -0.02 0.19 -0.12 -0.04 2.71 2.72 1jhfA1 ASP 85 HB3 -0.03 -0.01 0.16 -0.04 2.70 2.78 1jhfA1 GLU 86 H 0.01 0.29 -0.30 -0.55 8.60 8.05 1jhfA1 GLU 86 HA -0.05 0.16 0.81 -0.75 4.29 4.46 1jhfA1 GLU 86 HB2 0.16 0.09 -0.07 -0.04 2.09 2.22 1jhfA1 GLU 86 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.84 1jhfA1 GLU 86 HG2 -0.01 0.16 -0.50 -0.04 2.34 1.95 1jhfA1 GLU 86 HG3 -0.00 -0.10 -0.14 -0.04 2.34 2.06 1jhfA1 PRO 87 HA -0.04 0.09 0.44 -0.51 4.44 4.43 1jhfA1 PRO 87 HB2 -0.07 -0.03 -0.15 -0.04 2.28 1.99 1jhfA1 PRO 87 HB3 -0.06 0.13 -0.11 -0.04 2.02 1.93 1jhfA1 PRO 87 HG2 -0.11 -0.10 -0.08 -0.04 2.03 1.70 1jhfA1 PRO 87 HG3 -0.10 0.20 -0.03 -0.04 2.03 2.06 1jhfA1 PRO 87 HD2 -0.11 0.05 0.18 -0.04 3.68 3.76 1jhfA1 PRO 87 HD3 -0.09 0.17 0.06 -0.04 3.65 3.75 1jhfA1 LEU 88 H -0.06 0.15 0.09 -0.55 8.37 8.00 1jhfA1 LEU 88 HA -0.02 0.10 0.31 -0.75 4.35 3.98 1jhfA1 LEU 88 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 1jhfA1 LEU 88 HB3 -0.17 -0.01 0.03 -0.04 1.64 1.45 1jhfA1 LEU 88 HG -0.23 0.03 -0.17 -0.04 1.64 1.23 1jhfA1 LEU 88 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1jhfA1 LEU 88 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 1jhfA1 LEU 89 H -0.13 0.07 -0.26 -0.55 8.37 7.51 1jhfA1 LEU 89 HA -0.16 0.23 0.58 -0.75 4.35 4.25 1jhfA1 LEU 89 HB2 -0.15 -0.01 0.00 -0.04 1.64 1.44 1jhfA1 LEU 89 HB3 -0.16 0.02 0.10 -0.04 1.64 1.56 1jhfA1 LEU 89 HG -0.38 -0.07 -0.10 -0.04 1.64 1.06 1jhfA1 LEU 89 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.69 1jhfA1 LEU 89 HD23 -0.63 0.02 -0.16 -0.04 0.89 0.09 1jhfA1 ALA 90 H -0.06 0.50 -0.68 -0.55 8.40 7.62 1jhfA1 ALA 90 HA -0.18 0.00 0.38 -0.75 4.34 3.79 1jhfA1 ALA 90 HB3 -0.51 0.01 0.03 -0.04 1.41 0.89 1jhfA1 GLN 91 H -0.17 0.13 0.16 -0.55 8.47 8.05 1jhfA1 GLN 91 HA -0.10 0.14 0.32 -0.75 4.36 3.97 1jhfA1 GLN 91 HB2 -0.11 -0.05 0.09 -0.04 2.15 2.04 1jhfA1 GLN 91 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 1jhfA1 GLN 91 HG2 -0.15 -0.01 0.14 -0.04 2.40 2.35 1jhfA1 GLN 91 HG3 -0.14 -0.03 0.09 -0.04 2.39 2.26 1jhfA1 GLN 91 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1jhfA1 GLN 91 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.64 1jhfA1 GLN 92 H -0.22 0.03 -0.30 -0.55 8.47 7.43 1jhfA1 GLN 92 HA -0.06 0.11 0.41 -0.75 4.36 4.06 1jhfA1 GLN 92 HB2 -0.05 0.02 0.06 -0.04 2.15 2.14 1jhfA1 GLN 92 HB3 -0.11 -0.05 0.04 -0.04 2.02 1.86 1jhfA1 GLN 92 HG2 -0.52 -0.07 -0.13 -0.04 2.40 1.64 1jhfA1 GLN 92 HG3 -0.15 0.06 -0.24 -0.04 2.39 2.02 1jhfA1 GLN 92 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 1jhfA1 GLN 92 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1jhfA1 HIS 93 H -0.21 0.48 -0.45 -0.55 8.41 7.68 1jhfA1 HIS 93 HA -0.05 0.14 0.67 -0.75 4.63 4.64 1jhfA1 HIS 93 HB2 -0.10 0.16 -0.01 -0.04 3.26 3.27 1jhfA1 HIS 93 HB3 -0.08 -0.09 -0.00 -0.04 3.20 2.98 1jhfA1 HIS 93 HD2 -0.05 0.09 -0.20 -0.04 6.97 6.77 1jhfA1 HIS 93 HE1 -0.07 0.12 -0.14 -0.04 7.75 7.62 1jhfA1 ILE 94 H -0.02 0.29 -0.20 -0.55 8.25 7.77 1jhfA1 ILE 94 HA -0.04 0.20 0.69 -0.75 4.18 4.27 1jhfA1 ILE 94 HB -0.03 0.05 0.14 -0.04 1.89 2.02 1jhfA1 ILE 94 HG12 -0.06 0.08 -0.07 -0.04 1.49 1.39 1jhfA1 ILE 94 HG13 -0.06 -0.03 -0.06 -0.04 1.21 1.02 1jhfA1 ILE 94 HG23 -0.14 -0.04 -0.08 -0.04 0.93 0.63 1jhfA1 ILE 94 HD13 -0.11 -0.02 -0.21 -0.04 0.88 0.51 1jhfA1 GLU 95 H -0.03 0.55 0.40 -0.55 8.60 8.97 1jhfA1 GLU 95 HA 0.02 0.16 0.71 -0.75 4.29 4.42 1jhfA1 GLU 95 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1jhfA1 GLU 95 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1jhfA1 GLU 95 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1jhfA1 GLU 95 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 1jhfA1 GLY 96 H -0.05 0.23 0.20 -0.55 8.43 8.26 1jhfA1 GLY 96 HA2 0.11 0.10 0.31 -0.51 4.01 4.02 1jhfA1 GLY 96 HA3 0.13 0.07 0.40 -0.51 4.01 4.10 1jhfA1 HIS 97 H 0.24 0.23 0.14 -0.55 8.41 8.47 1jhfA1 HIS 97 HA 0.15 0.21 0.96 -0.75 4.63 5.19 1jhfA1 HIS 97 HB2 0.08 -0.04 0.07 -0.04 3.26 3.32 1jhfA1 HIS 97 HB3 0.09 0.08 -0.13 -0.04 3.20 3.20 1jhfA1 HIS 97 HD2 0.06 0.06 -0.25 -0.04 6.97 6.79 1jhfA1 HIS 97 HE1 0.03 0.01 -0.09 -0.04 7.75 7.66 1jhfA1 TYR 98 H 0.30 0.85 0.29 -0.55 8.29 9.18 1jhfA1 TYR 98 HA 0.06 0.13 0.83 -0.75 4.56 4.83 1jhfA1 TYR 98 HB2 0.04 0.09 0.08 -0.04 3.06 3.23 1jhfA1 TYR 98 HB3 0.05 -0.02 -0.16 -0.04 2.98 2.81 1jhfA1 TYR 98 HD2 0.03 -0.09 -0.36 -0.04 7.15 6.69 1jhfA1 TYR 98 HE2 0.02 -0.01 -0.15 -0.04 6.85 6.67 1jhfA1 GLN 99 H 0.04 0.18 0.09 -0.55 8.47 8.24 1jhfA1 GLN 99 HA 0.10 0.11 0.62 -0.75 4.36 4.44 1jhfA1 GLN 99 HB2 0.02 -0.01 0.21 -0.04 2.15 2.33 1jhfA1 GLN 99 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 1jhfA1 GLN 99 HG2 0.03 0.03 0.01 -0.04 2.40 2.42 1jhfA1 GLN 99 HG3 0.02 -0.00 -0.01 -0.04 2.39 2.37 1jhfA1 GLN 99 HE21 0.04 0.05 -0.17 -0.04 6.97 6.84 1jhfA1 GLN 99 HE22 0.03 -0.03 -0.08 -0.04 7.69 7.57 1jhfA1 VAL 100 H 0.13 0.41 0.14 -0.55 8.24 8.37 1jhfA1 VAL 100 HA 0.09 0.13 0.77 -0.75 4.13 4.36 1jhfA1 VAL 100 HB 0.17 0.02 -0.10 -0.04 2.12 2.17 1jhfA1 VAL 100 HG13 0.22 0.01 -0.27 -0.04 0.97 0.90 1jhfA1 VAL 100 HG23 0.18 -0.02 -0.30 -0.04 0.95 0.77 1jhfA1 ASP 101 H 0.05 0.15 0.07 -0.55 8.40 8.12 1jhfA1 ASP 101 HA 0.06 0.11 0.47 -0.75 4.63 4.51 1jhfA1 ASP 101 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1jhfA1 ASP 101 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1jhfA1 PRO 102 HA 0.25 0.06 0.44 -0.51 4.44 4.67 1jhfA1 PRO 102 HB2 0.09 -0.03 0.09 -0.04 2.28 2.38 1jhfA1 PRO 102 HB3 0.11 0.32 0.17 -0.04 2.02 2.57 1jhfA1 PRO 102 HG2 0.08 0.07 0.16 -0.04 2.03 2.31 1jhfA1 PRO 102 HG3 0.10 0.15 0.05 -0.04 2.03 2.29 1jhfA1 PRO 102 HD2 0.07 0.02 0.27 -0.04 3.68 3.99 1jhfA1 PRO 102 HD3 0.08 0.20 0.40 -0.04 3.65 4.29 1jhfA1 SER 103 H 0.05 0.07 -0.25 -0.55 8.46 7.79 1jhfA1 SER 103 HA 0.05 0.22 0.58 -0.75 4.49 4.58 1jhfA1 SER 103 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 1jhfA1 SER 103 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1jhfA1 LEU 104 H -0.09 0.36 -0.47 -0.55 8.37 7.63 1jhfA1 LEU 104 HA -0.19 0.03 0.46 -0.75 4.35 3.90 1jhfA1 LEU 104 HB2 -0.84 0.06 -0.00 -0.04 1.64 0.82 1jhfA1 LEU 104 HB3 -0.50 -0.03 0.05 -0.04 1.64 1.12 1jhfA1 LEU 104 HG -0.12 -0.01 0.07 -0.04 1.64 1.54 1jhfA1 LEU 104 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.75 1jhfA1 LEU 104 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.73 1jhfA1 PHE 105 H 0.00 0.21 -0.29 -0.55 8.34 7.70 1jhfA1 PHE 105 HA -0.02 0.16 0.78 -0.75 4.62 4.80 1jhfA1 PHE 105 HB2 -0.02 -0.03 -0.03 -0.04 3.15 3.04 1jhfA1 PHE 105 HB3 -0.03 0.12 -0.09 -0.04 3.06 3.02 1jhfA1 PHE 105 HD2 -0.01 0.17 -0.02 -0.04 7.28 7.37 1jhfA1 PHE 105 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1jhfA1 PHE 105 HZ -0.00 -0.01 -0.16 -0.04 7.32 7.10 1jhfA1 LYS 106 H 0.10 0.24 0.09 -0.55 8.42 8.29 1jhfA1 LYS 106 HA 0.00 -0.02 0.64 -0.75 4.32 4.19 1jhfA1 LYS 106 HB2 -0.00 0.04 -0.22 -0.04 1.87 1.65 1jhfA1 LYS 106 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1jhfA1 LYS 106 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1jhfA1 LYS 106 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.24 1jhfA1 LYS 106 HD2 -0.03 -0.06 0.11 -0.04 1.69 1.67 1jhfA1 LYS 106 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 1jhfA1 LYS 106 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1jhfA1 LYS 106 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1jhfA1 PRO 107 HA -0.10 0.03 0.32 -0.51 4.44 4.18 1jhfA1 PRO 107 HB2 -0.87 0.09 -0.05 -0.04 2.28 1.40 1jhfA1 PRO 107 HB3 -0.49 -0.02 0.09 -0.04 2.02 1.56 1jhfA1 PRO 107 HG2 -0.29 0.02 0.05 -0.04 2.03 1.78 1jhfA1 PRO 107 HG3 -0.17 -0.01 0.05 -0.04 2.03 1.86 1jhfA1 PRO 107 HD2 -0.12 0.07 0.21 -0.04 3.68 3.79 1jhfA1 PRO 107 HD3 -0.08 0.14 0.27 -0.04 3.65 3.95 1jhfA1 ASN 108 H -0.02 0.01 0.09 -0.55 8.53 8.06 1jhfA1 ASN 108 HA 0.12 0.33 0.36 -0.75 4.76 4.81 1jhfA1 ASN 108 HB2 0.12 -0.08 0.04 -0.04 2.88 2.92 1jhfA1 ASN 108 HB3 0.11 0.07 -0.06 -0.04 2.79 2.88 1jhfA1 ASN 108 HD21 0.04 -0.03 0.01 -0.04 7.03 7.00 1jhfA1 ASN 108 HD22 0.06 0.01 -0.02 -0.04 7.74 7.74 1jhfA1 ALA 109 H 0.18 0.31 0.22 -0.55 8.40 8.56 1jhfA1 ALA 109 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1jhfA1 ALA 109 HB3 -0.17 -0.02 0.00 -0.04 1.41 1.19 1jhfA1 ASP 110 H -0.15 0.59 0.43 -0.55 8.40 8.72 1jhfA1 ASP 110 HA 0.06 0.19 0.95 -0.75 4.63 5.08 1jhfA1 ASP 110 HB2 0.04 -0.00 0.21 -0.04 2.71 2.92 1jhfA1 ASP 110 HB3 0.15 0.01 0.12 -0.04 2.70 2.93 1jhfA1 PHE 111 H -0.30 0.24 0.35 -0.55 8.34 8.09 1jhfA1 PHE 111 HA -0.06 0.12 0.48 -0.75 4.62 4.41 1jhfA1 PHE 111 HB2 -0.08 0.13 0.16 -0.04 3.15 3.31 1jhfA1 PHE 111 HB3 -0.05 0.13 0.00 -0.04 3.06 3.10 1jhfA1 PHE 111 HD2 -0.08 0.09 -0.36 -0.04 7.28 6.89 1jhfA1 PHE 111 HE2 -0.07 -0.01 -0.20 -0.04 7.38 7.06 1jhfA1 PHE 111 HZ -0.07 -0.03 -0.23 -0.04 7.32 6.95 1jhfA1 LEU 112 H 0.07 0.68 0.31 -0.55 8.37 8.89 1jhfA1 LEU 112 HA -0.18 0.33 0.88 -0.75 4.35 4.63 1jhfA1 LEU 112 HB2 -0.17 0.00 0.00 -0.04 1.64 1.43 1jhfA1 LEU 112 HB3 -0.17 -0.05 -0.13 -0.04 1.64 1.25 1jhfA1 LEU 112 HG -0.11 -0.04 -0.30 -0.04 1.64 1.15 1jhfA1 LEU 112 HD13 -0.24 -0.00 -0.18 -0.04 0.93 0.47 1jhfA1 LEU 112 HD23 -0.17 0.01 -0.30 -0.04 0.89 0.38 1jhfA1 LEU 113 H -0.09 0.49 0.23 -0.55 8.37 8.45 1jhfA1 LEU 113 HA 0.03 0.26 0.99 -0.75 4.35 4.88 1jhfA1 LEU 113 HB2 0.21 -0.00 -0.17 -0.04 1.64 1.64 1jhfA1 LEU 113 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.54 1jhfA1 LEU 113 HG -0.01 0.12 -0.36 -0.04 1.64 1.35 1jhfA1 LEU 113 HD13 0.02 0.04 -0.03 -0.04 0.93 0.91 1jhfA1 LEU 113 HD23 0.03 -0.04 -0.17 -0.04 0.89 0.68 1jhfA1 ARG 114 H -0.04 0.59 0.25 -0.55 8.46 8.71 1jhfA1 ARG 114 HA -0.04 0.16 0.57 -0.75 4.34 4.26 1jhfA1 ARG 114 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1jhfA1 ARG 114 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.85 1jhfA1 ARG 114 HG2 -0.02 -0.00 -0.34 -0.04 1.67 1.27 1jhfA1 ARG 114 HG3 -0.02 0.06 -0.02 -0.04 1.67 1.65 1jhfA1 ARG 114 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1jhfA1 ARG 114 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 1jhfA1 VAL 115 H -0.03 0.60 0.27 -0.55 8.24 8.53 1jhfA1 VAL 115 HA -0.03 0.09 0.53 -0.75 4.13 3.97 1jhfA1 VAL 115 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 1jhfA1 VAL 115 HG13 -0.04 -0.02 -0.29 -0.04 0.97 0.59 1jhfA1 VAL 115 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82 1jhfA1 SER 116 H -0.02 0.22 0.16 -0.55 8.46 8.28 1jhfA1 SER 116 HA -0.00 0.08 0.98 -0.75 4.49 4.79 1jhfA1 SER 116 HB2 -0.01 0.07 0.01 -0.04 3.95 3.97 1jhfA1 SER 116 HB3 -0.00 0.04 0.17 -0.04 3.93 4.10 1jhfA1 GLY 117 H 0.01 0.10 0.14 -0.55 8.43 8.14 1jhfA1 GLY 117 HA2 0.06 0.03 0.40 -0.51 4.01 3.98 1jhfA1 GLY 117 HA3 0.06 0.17 0.57 -0.51 4.01 4.30 1jhfA1 MET 118 H 0.12 0.18 0.14 -0.55 8.47 8.36 1jhfA1 MET 118 HA -0.05 0.23 0.82 -0.75 4.52 4.76 1jhfA1 MET 118 HB2 0.14 0.04 0.11 -0.04 2.15 2.40 1jhfA1 MET 118 HB3 0.01 0.00 0.23 -0.04 2.03 2.23 1jhfA1 MET 118 HG2 0.05 -0.07 -0.03 -0.04 2.63 2.54 1jhfA1 MET 118 HG3 0.05 0.07 0.04 -0.04 2.56 2.68 1jhfA1 MET 118 HE3 0.02 0.04 0.02 -0.04 2.10 2.13 1jhfA1 SER 119 H -0.30 0.20 -0.20 -0.55 8.46 7.63 1jhfA1 SER 119 HA -1.70 0.03 0.29 -0.75 4.49 2.36 1jhfA1 SER 119 HB2 -0.57 0.00 0.09 -0.04 3.95 3.43 1jhfA1 SER 119 HB3 -0.57 -0.00 0.10 -0.04 3.93 3.42 1jhfA1 MET 120 H -0.19 0.17 -0.43 -0.55 8.47 7.47 1jhfA1 MET 120 HA -0.14 0.09 0.98 -0.75 4.52 4.70 1jhfA1 MET 120 HB2 -0.09 0.09 0.02 -0.04 2.15 2.13 1jhfA1 MET 120 HB3 -0.07 -0.03 0.13 -0.04 2.03 2.02 1jhfA1 MET 120 HG2 -0.12 -0.06 -0.20 -0.04 2.63 2.21 1jhfA1 MET 120 HG3 -0.07 0.04 -0.14 -0.04 2.56 2.35 1jhfA1 MET 120 HE3 -0.04 -0.02 -0.14 -0.04 2.10 1.85 1jhfA1 LYS 121 H -0.13 0.42 -0.09 -0.55 8.42 8.06 1jhfA1 LYS 121 HA -0.04 0.06 0.25 -0.75 4.32 3.84 1jhfA1 LYS 121 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1jhfA1 LYS 121 HB3 -0.04 -0.02 0.17 -0.04 1.79 1.86 1jhfA1 LYS 121 HG2 -0.05 0.13 0.18 -0.04 1.46 1.68 1jhfA1 LYS 121 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 1jhfA1 LYS 121 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 1jhfA1 LYS 121 HD3 0.03 -0.06 0.03 -0.04 1.68 1.65 1jhfA1 LYS 121 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1jhfA1 LYS 121 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1jhfA1 ASP 122 H -0.05 0.70 -0.05 -0.55 8.40 8.46 1jhfA1 ASP 122 HA -0.01 0.05 0.41 -0.75 4.63 4.32 1jhfA1 ASP 122 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 1jhfA1 ASP 122 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 1jhfA1 ILE 123 H -0.03 0.30 -0.29 -0.55 8.25 7.67 1jhfA1 ILE 123 HA -0.01 0.23 0.94 -0.75 4.18 4.58 1jhfA1 ILE 123 HB -0.02 0.01 0.16 -0.04 1.89 2.00 1jhfA1 ILE 123 HG12 -0.04 -0.00 0.04 -0.04 1.49 1.45 1jhfA1 ILE 123 HG13 -0.03 -0.01 -0.14 -0.04 1.21 0.98 1jhfA1 ILE 123 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1jhfA1 ILE 123 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.77 1jhfA1 GLY 124 H -0.02 0.45 -0.34 -0.55 8.43 7.98 1jhfA1 GLY 124 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 1jhfA1 GLY 124 HA3 -0.01 0.11 0.44 -0.51 4.01 4.04 1jhfA1 ILE 125 H -0.03 0.34 -0.20 -0.55 8.25 7.81 1jhfA1 ILE 125 HA -0.03 0.12 0.72 -0.75 4.18 4.24 1jhfA1 ILE 125 HB -0.05 -0.02 0.01 -0.04 1.89 1.78 1jhfA1 ILE 125 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.27 1jhfA1 ILE 125 HG13 -0.03 0.05 -0.32 -0.04 1.21 0.87 1jhfA1 ILE 125 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.65 1jhfA1 ILE 125 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 1jhfA1 MET 126 H -0.02 0.19 -0.00 -0.55 8.47 8.09 1jhfA1 MET 126 HA -0.03 0.11 0.73 -0.75 4.52 4.58 1jhfA1 MET 126 HB2 -0.01 0.06 -0.10 -0.04 2.15 2.06 1jhfA1 MET 126 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.98 1jhfA1 MET 126 HG2 -0.01 0.10 -0.20 -0.04 2.63 2.48 1jhfA1 MET 126 HG3 -0.00 0.03 -0.08 -0.04 2.56 2.46 1jhfA1 MET 126 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.03 1jhfA1 ASP 127 H -0.01 0.03 0.02 -0.55 8.40 7.90 1jhfA1 ASP 127 HA -0.01 0.12 0.27 -0.75 4.63 4.26 1jhfA1 ASP 127 HB2 0.01 -0.14 -0.07 -0.04 2.71 2.48 1jhfA1 ASP 127 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1jhfA1 GLY 128 H -0.01 0.66 0.30 -0.55 8.43 8.83 1jhfA1 GLY 128 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 1jhfA1 GLY 128 HA3 0.00 0.07 0.58 -0.51 4.01 4.15 1jhfA1 ASP 129 H -0.01 0.45 -0.23 -0.55 8.40 8.06 1jhfA1 ASP 129 HA -0.01 0.01 0.47 -0.75 4.63 4.35 1jhfA1 ASP 129 HB2 -0.03 0.06 0.04 -0.04 2.71 2.75 1jhfA1 ASP 129 HB3 -0.02 0.00 -0.08 -0.04 2.70 2.56 1jhfA1 LEU 130 H -0.02 0.59 0.30 -0.55 8.37 8.69 1jhfA1 LEU 130 HA -0.07 0.18 0.73 -0.75 4.35 4.43 1jhfA1 LEU 130 HB2 -0.06 -0.03 0.22 -0.04 1.64 1.74 1jhfA1 LEU 130 HB3 -0.14 -0.03 -0.06 -0.04 1.64 1.37 1jhfA1 LEU 130 HG -0.01 0.01 0.04 -0.04 1.64 1.64 1jhfA1 LEU 130 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.66 1jhfA1 LEU 130 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 1jhfA1 LEU 131 H -0.08 0.73 0.22 -0.55 8.37 8.68 1jhfA1 LEU 131 HA -0.12 0.14 0.72 -0.75 4.35 4.35 1jhfA1 LEU 131 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.54 1jhfA1 LEU 131 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.57 1jhfA1 LEU 131 HG -0.15 0.10 -0.21 -0.04 1.64 1.34 1jhfA1 LEU 131 HD13 -0.08 0.03 0.00 -0.04 0.93 0.84 1jhfA1 LEU 131 HD23 -0.08 -0.02 -0.16 -0.04 0.89 0.59 1jhfA1 ALA 132 H -0.26 0.54 0.14 -0.55 8.40 8.28 1jhfA1 ALA 132 HA -0.39 0.18 0.69 -0.75 4.34 4.07 1jhfA1 ALA 132 HB3 -0.89 -0.02 -0.09 -0.04 1.41 0.37 1jhfA1 VAL 133 H -0.52 0.64 0.35 -0.55 8.24 8.16 1jhfA1 VAL 133 HA -0.28 0.27 1.04 -0.75 4.13 4.40 1jhfA1 VAL 133 HB -1.55 0.01 -0.06 -0.04 2.12 0.47 1jhfA1 VAL 133 HG13 -0.28 -0.02 -0.42 -0.04 0.97 0.21 1jhfA1 VAL 133 HG23 -0.29 0.02 -0.41 -0.04 0.95 0.24 1jhfA1 HIS 134 H -0.07 0.69 0.26 -0.55 8.41 8.74 1jhfA1 HIS 134 HA -0.11 0.10 0.83 -0.75 4.63 4.70 1jhfA1 HIS 134 HB2 -0.06 0.16 -0.13 -0.04 3.26 3.19 1jhfA1 HIS 134 HB3 -0.06 -0.08 0.12 -0.04 3.20 3.14 1jhfA1 HIS 134 HD2 -0.01 -0.11 -0.22 -0.04 6.97 6.59 1jhfA1 HIS 134 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 1jhfA1 LYS 135 H -0.24 0.15 0.12 -0.55 8.42 7.90 1jhfA1 LYS 135 HA 0.00 0.15 0.60 -0.75 4.32 4.32 1jhfA1 LYS 135 HB2 0.18 -0.01 0.09 -0.04 1.87 2.09 1jhfA1 LYS 135 HB3 -0.08 -0.02 0.17 -0.04 1.79 1.82 1jhfA1 LYS 135 HG2 -0.02 -0.04 -0.17 -0.04 1.46 1.19 1jhfA1 LYS 135 HG3 0.06 0.15 0.06 -0.04 1.46 1.68 1jhfA1 LYS 135 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1jhfA1 LYS 135 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.63 1jhfA1 LYS 135 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1jhfA1 LYS 135 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1jhfA1 THR 136 H -0.01 0.43 0.31 -0.55 8.28 8.45 1jhfA1 THR 136 HA -0.01 0.08 0.45 -0.75 4.39 4.15 1jhfA1 THR 136 HB 0.07 0.20 -0.23 -0.04 4.32 4.32 1jhfA1 THR 136 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 1jhfA1 GLN 137 H 0.02 0.12 0.13 -0.55 8.47 8.19 1jhfA1 GLN 137 HA 0.01 0.22 0.78 -0.75 4.36 4.60 1jhfA1 GLN 137 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1jhfA1 GLN 137 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1jhfA1 GLN 137 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 1jhfA1 GLN 137 HG3 -0.01 -0.06 0.15 -0.04 2.39 2.43 1jhfA1 GLN 137 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1jhfA1 GLN 137 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 1jhfA1 ASP 138 H 0.03 0.02 -0.02 -0.55 8.40 7.89 1jhfA1 ASP 138 HA 0.03 0.17 0.75 -0.75 4.63 4.83 1jhfA1 ASP 138 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1jhfA1 ASP 138 HB3 0.04 -0.01 0.19 -0.04 2.70 2.88 1jhfA1 VAL 139 H 0.03 0.31 0.04 -0.55 8.24 8.07 1jhfA1 VAL 139 HA 0.02 0.20 0.81 -0.75 4.13 4.42 1jhfA1 VAL 139 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 1jhfA1 VAL 139 HG13 0.03 0.00 -0.41 -0.04 0.97 0.54 1jhfA1 VAL 139 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 1jhfA1 ARG 140 H 0.02 0.20 0.13 -0.55 8.46 8.26 1jhfA1 ARG 140 HA 0.02 0.17 0.94 -0.75 4.34 4.72 1jhfA1 ARG 140 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 1jhfA1 ARG 140 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 1jhfA1 ARG 140 HG2 0.01 0.04 -0.13 -0.04 1.67 1.55 1jhfA1 ARG 140 HG3 0.01 -0.09 -0.50 -0.04 1.67 1.05 1jhfA1 ARG 140 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 1jhfA1 ARG 140 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 1jhfA1 ASN 141 H 0.01 0.11 0.15 -0.55 8.53 8.26 1jhfA1 ASN 141 HA 0.01 0.02 0.40 -0.75 4.76 4.44 1jhfA1 ASN 141 HB2 0.00 -0.01 0.15 -0.04 2.88 2.99 1jhfA1 ASN 141 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 1jhfA1 ASN 141 HD21 -0.00 0.01 0.09 -0.04 7.03 7.09 1jhfA1 ASN 141 HD22 0.00 0.03 0.08 -0.04 7.74 7.82 1jhfA1 GLY 142 H 0.01 0.70 0.37 -0.55 8.43 8.96 1jhfA1 GLY 142 HA2 0.00 -0.00 0.39 -0.51 4.01 3.90 1jhfA1 GLY 142 HA3 0.00 0.10 0.60 -0.51 4.01 4.20 1jhfA1 GLN 143 H 0.01 0.36 -0.17 -0.55 8.47 8.13 1jhfA1 GLN 143 HA -0.00 0.16 0.77 -0.75 4.36 4.54 1jhfA1 GLN 143 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1jhfA1 GLN 143 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1jhfA1 GLN 143 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 1jhfA1 GLN 143 HG3 0.00 0.06 -0.09 -0.04 2.39 2.32 1jhfA1 GLN 143 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1jhfA1 GLN 143 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1jhfA1 VAL 144 H -0.01 0.19 0.20 -0.55 8.24 8.07 1jhfA1 VAL 144 HA -0.01 0.16 0.67 -0.75 4.13 4.20 1jhfA1 VAL 144 HB -0.02 0.02 0.19 -0.04 2.12 2.27 1jhfA1 VAL 144 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1jhfA1 VAL 144 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.86 1jhfA1 VAL 145 H 0.00 0.65 0.40 -0.55 8.24 8.74 1jhfA1 VAL 145 HA -0.01 0.16 1.16 -0.75 4.13 4.68 1jhfA1 VAL 145 HB 0.01 0.09 0.11 -0.04 2.12 2.29 1jhfA1 VAL 145 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1jhfA1 VAL 145 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1jhfA1 VAL 146 H -0.02 0.61 0.29 -0.55 8.24 8.58 1jhfA1 VAL 146 HA -0.02 0.29 0.94 -0.75 4.13 4.59 1jhfA1 VAL 146 HB -0.00 -0.11 0.08 -0.04 2.12 2.05 1jhfA1 VAL 146 HG13 0.02 0.01 -0.16 -0.04 0.97 0.79 1jhfA1 VAL 146 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.65 1jhfA1 ALA 147 H -0.03 0.62 0.33 -0.55 8.40 8.77 1jhfA1 ALA 147 HA -0.18 0.13 1.09 -0.75 4.34 4.63 1jhfA1 ALA 147 HB3 -0.14 -0.01 -0.09 -0.04 1.41 1.13 1jhfA1 ARG 148 H -0.37 0.60 0.30 -0.55 8.46 8.44 1jhfA1 ARG 148 HA -0.07 0.42 0.91 -0.75 4.34 4.85 1jhfA1 ARG 148 HB2 -0.11 -0.00 -0.21 -0.04 1.90 1.53 1jhfA1 ARG 148 HB3 -0.14 -0.10 0.02 -0.04 1.80 1.54 1jhfA1 ARG 148 HG2 -0.05 -0.31 -0.34 -0.04 1.67 0.92 1jhfA1 ARG 148 HG3 -0.05 0.21 -0.68 -0.04 1.67 1.11 1jhfA1 ARG 148 HD2 -0.07 -0.01 -0.16 -0.04 3.22 2.94 1jhfA1 ARG 148 HD3 -0.06 -0.06 -0.12 -0.04 3.22 2.93 1jhfA1 ILE 149 H 0.00 0.80 0.10 -0.55 8.25 8.60 1jhfA1 ILE 149 HA 0.13 0.27 0.92 -0.75 4.18 4.74 1jhfA1 ILE 149 HB 0.06 0.02 0.10 -0.04 1.89 2.04 1jhfA1 ILE 149 HG12 0.36 0.01 -0.19 -0.04 1.49 1.63 1jhfA1 ILE 149 HG13 0.13 -0.07 -0.35 -0.04 1.21 0.88 1jhfA1 ILE 149 HG23 0.10 -0.00 -0.11 -0.04 0.93 0.87 1jhfA1 ILE 149 HD13 0.11 0.00 -0.16 -0.04 0.88 0.79 1jhfA1 ASP 150 H 0.05 0.67 0.20 -0.55 8.40 8.77 1jhfA1 ASP 150 HA 0.02 -0.02 0.37 -0.75 4.63 4.23 1jhfA1 ASP 150 HB2 0.02 0.12 -0.05 -0.04 2.71 2.77 1jhfA1 ASP 150 HB3 0.01 0.01 0.29 -0.04 2.70 2.97 1jhfA1 ASP 151 H -0.01 0.08 -0.44 -0.55 8.40 7.48 1jhfA1 ASP 151 HA -0.03 0.01 0.14 -0.75 4.63 3.99 1jhfA1 ASP 151 HB2 -0.01 0.36 -0.03 -0.04 2.71 2.98 1jhfA1 ASP 151 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.64 1jhfA1 GLU 152 H -0.00 0.56 -0.53 -0.55 8.60 8.07 1jhfA1 GLU 152 HA -0.02 0.06 0.52 -0.75 4.29 4.09 1jhfA1 GLU 152 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1jhfA1 GLU 152 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 1jhfA1 GLU 152 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 1jhfA1 GLU 152 HG3 0.00 0.09 0.09 -0.04 2.34 2.48 1jhfA1 VAL 153 H -0.04 0.13 0.22 -0.55 8.24 8.00 1jhfA1 VAL 153 HA -0.04 0.27 0.83 -0.75 4.13 4.44 1jhfA1 VAL 153 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 1jhfA1 VAL 153 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.76 1jhfA1 VAL 153 HG23 -0.07 0.03 -0.07 -0.04 0.95 0.80 1jhfA1 THR 154 H -0.02 0.60 0.38 -0.55 8.28 8.69 1jhfA1 THR 154 HA -0.01 0.12 0.71 -0.75 4.39 4.46 1jhfA1 THR 154 HB 0.02 0.04 -0.32 -0.04 4.32 4.02 1jhfA1 THR 154 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.97 1jhfA1 VAL 155 H -0.02 0.20 0.10 -0.55 8.24 7.97 1jhfA1 VAL 155 HA -0.02 0.36 1.01 -0.75 4.13 4.73 1jhfA1 VAL 155 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 1jhfA1 VAL 155 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 1jhfA1 VAL 155 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1jhfA1 LYS 156 H -0.00 0.52 0.22 -0.55 8.42 8.60 1jhfA1 LYS 156 HA -0.03 0.16 0.65 -0.75 4.32 4.35 1jhfA1 LYS 156 HB2 0.03 -0.05 -0.22 -0.04 1.87 1.59 1jhfA1 LYS 156 HB3 0.01 0.04 -0.17 -0.04 1.79 1.64 1jhfA1 LYS 156 HG2 0.01 -0.15 -0.77 -0.04 1.46 0.51 1jhfA1 LYS 156 HG3 0.03 -0.02 -0.27 -0.04 1.46 1.16 1jhfA1 LYS 156 HD2 -0.00 0.01 -0.46 -0.04 1.69 1.20 1jhfA1 LYS 156 HD3 -0.04 0.12 -0.01 -0.04 1.68 1.70 1jhfA1 LYS 156 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.88 1jhfA1 LYS 156 HE3 -0.04 -0.07 -0.06 -0.04 2.99 2.78 1jhfA1 ARG 157 H -0.00 0.62 0.24 -0.55 8.46 8.76 1jhfA1 ARG 157 HA 0.00 0.23 0.76 -0.75 4.34 4.58 1jhfA1 ARG 157 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.85 1jhfA1 ARG 157 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.74 1jhfA1 ARG 157 HG2 0.00 -0.06 -0.17 -0.04 1.67 1.40 1jhfA1 ARG 157 HG3 -0.00 0.06 -0.36 -0.04 1.67 1.32 1jhfA1 ARG 157 HD2 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1jhfA1 ARG 157 HD3 -0.00 0.08 0.01 -0.04 3.22 3.27 1jhfA1 LEU 158 H 0.02 0.56 0.25 -0.55 8.37 8.65 1jhfA1 LEU 158 HA 0.03 0.13 0.61 -0.75 4.35 4.37 1jhfA1 LEU 158 HB2 0.05 0.05 0.04 -0.04 1.64 1.74 1jhfA1 LEU 158 HB3 0.03 0.02 0.15 -0.04 1.64 1.79 1jhfA1 LEU 158 HG 0.03 -0.12 -0.31 -0.04 1.64 1.19 1jhfA1 LEU 158 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 1jhfA1 LEU 158 HD23 0.05 0.01 -0.31 -0.04 0.89 0.60 1jhfA1 LYS 159 H 0.00 0.40 0.18 -0.55 8.42 8.46 1jhfA1 LYS 159 HA -0.00 0.04 0.76 -0.75 4.32 4.37 1jhfA1 LYS 159 HB2 -0.00 0.03 -0.09 -0.04 1.87 1.77 1jhfA1 LYS 159 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 1jhfA1 LYS 159 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 1jhfA1 LYS 159 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1jhfA1 LYS 159 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1jhfA1 LYS 159 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1jhfA1 LYS 159 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1jhfA1 LYS 159 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jhfA1 LYS 160 H -0.01 0.09 0.09 -0.55 8.42 8.04 1jhfA1 LYS 160 HA -0.06 0.04 0.61 -0.75 4.32 4.17 1jhfA1 LYS 160 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1jhfA1 LYS 160 HB3 -0.03 0.05 0.08 -0.04 1.79 1.85 1jhfA1 LYS 160 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1jhfA1 LYS 160 HG3 0.00 -0.09 0.01 -0.04 1.46 1.34 1jhfA1 LYS 160 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1jhfA1 LYS 160 HD3 0.03 0.05 -0.02 -0.04 1.68 1.69 1jhfA1 LYS 160 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1jhfA1 LYS 160 HE3 0.00 -0.01 0.05 -0.04 2.99 3.00 1jhfA1 GLN 161 H -0.06 0.60 0.24 -0.55 8.47 8.70 1jhfA1 GLN 161 HA -0.03 0.16 0.86 -0.75 4.36 4.60 1jhfA1 GLN 161 HB2 -0.05 -0.05 -0.12 -0.04 2.15 1.90 1jhfA1 GLN 161 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 1jhfA1 GLN 161 HG2 -0.03 0.11 -0.58 -0.04 2.40 1.86 1jhfA1 GLN 161 HG3 -0.03 -0.04 -0.13 -0.04 2.39 2.16 1jhfA1 GLN 161 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1jhfA1 GLN 161 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.56 1jhfA1 GLY 162 H -0.03 0.15 0.00 -0.55 8.43 8.01 1jhfA1 GLY 162 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 1jhfA1 GLY 162 HA3 -0.02 0.03 0.54 -0.51 4.01 4.05 1jhfA1 ASN 163 H -0.03 0.16 0.25 -0.55 8.53 8.37 1jhfA1 ASN 163 HA -0.03 0.15 0.63 -0.75 4.76 4.76 1jhfA1 ASN 163 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 1jhfA1 ASN 163 HB3 -0.02 -0.06 0.17 -0.04 2.79 2.84 1jhfA1 ASN 163 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1jhfA1 ASN 163 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 1jhfA1 LYS 164 H -0.05 0.35 -0.45 -0.55 8.42 7.72 1jhfA1 LYS 164 HA -0.09 0.16 1.01 -0.75 4.32 4.64 1jhfA1 LYS 164 HB2 -0.05 0.11 0.06 -0.04 1.87 1.95 1jhfA1 LYS 164 HB3 -0.06 0.02 0.05 -0.04 1.79 1.76 1jhfA1 LYS 164 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1jhfA1 LYS 164 HG3 -0.03 -0.10 -0.18 -0.04 1.46 1.10 1jhfA1 LYS 164 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 1jhfA1 LYS 164 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.51 1jhfA1 LYS 164 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1jhfA1 LYS 164 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1jhfA1 VAL 165 H -0.16 0.54 0.30 -0.55 8.24 8.38 1jhfA1 VAL 165 HA -0.14 0.05 0.89 -0.75 4.13 4.18 1jhfA1 VAL 165 HB -0.55 -0.04 -0.01 -0.04 2.12 1.48 1jhfA1 VAL 165 HG13 -0.22 -0.00 -0.28 -0.04 0.97 0.43 1jhfA1 VAL 165 HG23 -0.48 -0.01 -0.24 -0.04 0.95 0.18 1jhfA1 GLU 166 H -0.06 0.68 0.25 -0.55 8.60 8.92 1jhfA1 GLU 166 HA -0.03 0.30 1.06 -0.75 4.29 4.86 1jhfA1 GLU 166 HB2 -0.02 0.07 0.13 -0.04 2.09 2.22 1jhfA1 GLU 166 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.88 1jhfA1 GLU 166 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 1jhfA1 GLU 166 HG3 -0.03 -0.07 -0.23 -0.04 2.34 1.96 1jhfA1 LEU 167 H 0.01 0.65 0.24 -0.55 8.37 8.72 1jhfA1 LEU 167 HA 0.03 0.24 0.80 -0.75 4.35 4.66 1jhfA1 LEU 167 HB2 0.05 -0.05 0.13 -0.04 1.64 1.74 1jhfA1 LEU 167 HB3 0.05 -0.01 -0.11 -0.04 1.64 1.53 1jhfA1 LEU 167 HG 0.05 -0.01 -0.36 -0.04 1.64 1.28 1jhfA1 LEU 167 HD13 0.21 -0.01 -0.20 -0.04 0.93 0.89 1jhfA1 LEU 167 HD23 0.15 0.02 -0.25 -0.04 0.89 0.76 1jhfA1 LEU 168 H 0.01 0.65 0.21 -0.55 8.37 8.70 1jhfA1 LEU 168 HA 0.02 0.11 0.65 -0.75 4.35 4.38 1jhfA1 LEU 168 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 1jhfA1 LEU 168 HB3 0.00 0.15 -0.05 -0.04 1.64 1.70 1jhfA1 LEU 168 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 1jhfA1 LEU 168 HD13 0.00 0.01 -0.23 -0.04 0.93 0.68 1jhfA1 LEU 168 HD23 0.00 0.00 -0.09 -0.04 0.89 0.77 1jhfA1 PRO 169 HA -0.08 0.12 0.59 -0.51 4.44 4.57 1jhfA1 PRO 169 HB2 -0.10 0.03 0.09 -0.04 2.28 2.25 1jhfA1 PRO 169 HB3 -0.02 0.02 0.02 -0.04 2.02 2.00 1jhfA1 PRO 169 HG2 0.04 0.02 -0.16 -0.04 2.03 1.89 1jhfA1 PRO 169 HG3 0.12 0.02 -0.41 -0.04 2.03 1.72 1jhfA1 PRO 169 HD2 0.03 0.07 0.11 -0.04 3.68 3.84 1jhfA1 PRO 169 HD3 0.04 0.20 -0.02 -0.04 3.65 3.83 1jhfA1 GLU 170 H -0.14 0.72 0.24 -0.55 8.60 8.87 1jhfA1 GLU 170 HA -0.03 0.17 0.68 -0.75 4.29 4.36 1jhfA1 GLU 170 HB2 -0.07 -0.08 0.19 -0.04 2.09 2.10 1jhfA1 GLU 170 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.92 1jhfA1 GLU 170 HG2 -0.04 0.05 -0.42 -0.04 2.34 1.89 1jhfA1 GLU 170 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.20 1jhfA1 ASN 171 H -0.01 0.35 -0.16 -0.55 8.53 8.17 1jhfA1 ASN 171 HA 0.01 0.03 0.48 -0.75 4.76 4.52 1jhfA1 ASN 171 HB2 -0.18 0.16 -0.06 -0.04 2.88 2.76 1jhfA1 ASN 171 HB3 -0.18 -0.02 0.05 -0.04 2.79 2.60 1jhfA1 ASN 171 HD21 0.17 -0.03 0.00 -0.04 7.03 7.13 1jhfA1 ASN 171 HD22 -0.05 0.44 0.07 -0.04 7.74 8.15 1jhfA1 SER 172 H 0.05 0.16 0.11 -0.55 8.46 8.24 1jhfA1 SER 172 HA 0.06 0.16 0.39 -0.75 4.49 4.35 1jhfA1 SER 172 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 1jhfA1 SER 172 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 1jhfA1 GLU 173 H 0.17 -0.03 -0.31 -0.55 8.60 7.88 1jhfA1 GLU 173 HA 0.03 0.13 0.54 -0.75 4.29 4.23 1jhfA1 GLU 173 HB2 0.20 -0.06 -0.02 -0.04 2.09 2.18 1jhfA1 GLU 173 HB3 -0.08 0.02 0.03 -0.04 1.99 1.92 1jhfA1 GLU 173 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 1jhfA1 GLU 173 HG3 0.07 -0.07 -0.01 -0.04 2.34 2.29 1jhfA1 PHE 174 H 0.37 0.31 -0.25 -0.55 8.34 8.22 1jhfA1 PHE 174 HA -0.00 0.15 0.81 -0.75 4.62 4.83 1jhfA1 PHE 174 HB2 0.00 0.06 0.08 -0.04 3.15 3.25 1jhfA1 PHE 174 HB3 0.00 0.09 0.08 -0.04 3.06 3.18 1jhfA1 PHE 174 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 1jhfA1 PHE 174 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 1jhfA1 PHE 174 HZ -0.00 -0.13 -0.04 -0.04 7.32 7.11 1jhfA1 LYS 175 H 0.12 0.17 0.19 -0.55 8.42 8.35 1jhfA1 LYS 175 HA 0.07 0.19 0.75 -0.75 4.32 4.57 1jhfA1 LYS 175 HB2 0.03 0.03 0.13 -0.04 1.87 2.01 1jhfA1 LYS 175 HB3 0.02 0.03 -0.06 -0.04 1.79 1.75 1jhfA1 LYS 175 HG2 0.01 -0.08 0.03 -0.04 1.46 1.37 1jhfA1 LYS 175 HG3 0.02 0.12 -0.10 -0.04 1.46 1.45 1jhfA1 LYS 175 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1jhfA1 LYS 175 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 1jhfA1 LYS 175 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1jhfA1 LYS 175 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1jhfA1 PRO 176 HA 0.04 0.20 0.58 -0.51 4.44 4.76 1jhfA1 PRO 176 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.13 1jhfA1 PRO 176 HB3 0.02 0.01 -0.12 -0.04 2.02 1.88 1jhfA1 PRO 176 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1jhfA1 PRO 176 HG3 0.02 0.04 0.03 -0.04 2.03 2.09 1jhfA1 PRO 176 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1jhfA1 PRO 176 HD3 0.03 0.15 0.20 -0.04 3.65 4.00 1jhfA1 ILE 177 H 0.04 0.51 0.31 -0.55 8.25 8.55 1jhfA1 ILE 177 HA 0.03 0.11 0.70 -0.75 4.18 4.27 1jhfA1 ILE 177 HB 0.05 -0.06 0.16 -0.04 1.89 2.00 1jhfA1 ILE 177 HG12 0.06 0.02 0.01 -0.04 1.49 1.53 1jhfA1 ILE 177 HG13 0.07 0.06 0.03 -0.04 1.21 1.33 1jhfA1 ILE 177 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1jhfA1 ILE 177 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1jhfA1 VAL 178 H 0.01 0.21 0.13 -0.55 8.24 8.03 1jhfA1 VAL 178 HA -0.02 0.21 0.93 -0.75 4.13 4.49 1jhfA1 VAL 178 HB -0.01 -0.02 0.10 -0.04 2.12 2.16 1jhfA1 VAL 178 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1jhfA1 VAL 178 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 1jhfA1 VAL 179 H -0.07 0.71 0.31 -0.55 8.24 8.64 1jhfA1 VAL 179 HA -0.02 0.17 0.89 -0.75 4.13 4.41 1jhfA1 VAL 179 HB -0.25 -0.05 0.09 -0.04 2.12 1.87 1jhfA1 VAL 179 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 1jhfA1 VAL 179 HG23 0.04 0.03 -0.23 -0.04 0.95 0.74 1jhfA1 ASP 180 H -0.02 0.23 0.09 -0.55 8.40 8.15 1jhfA1 ASP 180 HA -0.05 0.18 0.88 -0.75 4.63 4.89 1jhfA1 ASP 180 HB2 -0.02 0.06 0.02 -0.04 2.71 2.73 1jhfA1 ASP 180 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.82 1jhfA1 LEU 181 H -0.06 0.57 0.29 -0.55 8.37 8.62 1jhfA1 LEU 181 HA -0.01 0.14 0.38 -0.75 4.35 4.11 1jhfA1 LEU 181 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 1jhfA1 LEU 181 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 1jhfA1 LEU 181 HG -0.13 -0.00 -0.15 -0.04 1.64 1.31 1jhfA1 LEU 181 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1jhfA1 LEU 181 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1jhfA1 ARG 182 H -0.02 0.03 -0.42 -0.55 8.46 7.50 1jhfA1 ARG 182 HA -0.00 0.16 0.61 -0.75 4.34 4.36 1jhfA1 ARG 182 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 1jhfA1 ARG 182 HB3 -0.00 0.02 0.12 -0.04 1.80 1.89 1jhfA1 ARG 182 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 1jhfA1 ARG 182 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.60 1jhfA1 ARG 182 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1jhfA1 ARG 182 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1jhfA1 GLN 183 H 0.00 0.32 -0.16 -0.55 8.47 8.08 1jhfA1 GLN 183 HA 0.01 0.17 0.65 -0.75 4.36 4.43 1jhfA1 GLN 183 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1jhfA1 GLN 183 HB3 0.00 0.07 -0.00 -0.04 2.02 2.04 1jhfA1 GLN 183 HG2 -0.00 -0.13 -0.21 -0.04 2.40 2.01 1jhfA1 GLN 183 HG3 -0.00 0.05 -0.03 -0.04 2.39 2.38 1jhfA1 GLN 183 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1jhfA1 GLN 183 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.55 1jhfA1 GLN 184 H 0.02 0.27 0.14 -0.55 8.47 8.35 1jhfA1 GLN 184 HA 0.03 0.16 0.93 -0.75 4.36 4.72 1jhfA1 GLN 184 HB2 0.03 -0.03 -0.06 -0.04 2.15 2.05 1jhfA1 GLN 184 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1jhfA1 GLN 184 HG2 0.02 0.10 -0.05 -0.04 2.40 2.43 1jhfA1 GLN 184 HG3 0.01 -0.06 -0.25 -0.04 2.39 2.05 1jhfA1 GLN 184 HE21 0.02 0.04 0.00 -0.04 6.97 7.00 1jhfA1 GLN 184 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1jhfA1 SER 185 H 0.04 0.09 0.18 -0.55 8.46 8.23 1jhfA1 SER 185 HA 0.06 0.18 0.66 -0.75 4.49 4.64 1jhfA1 SER 185 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 1jhfA1 SER 185 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 1jhfA1 PHE 186 H 0.14 0.28 0.21 -0.55 8.34 8.41 1jhfA1 PHE 186 HA -0.00 0.38 0.93 -0.75 4.62 5.17 1jhfA1 PHE 186 HB2 -0.00 0.00 -0.29 -0.04 3.15 2.82 1jhfA1 PHE 186 HB3 -0.00 0.00 -0.01 -0.04 3.06 3.01 1jhfA1 PHE 186 HD2 0.00 0.00 -0.20 -0.04 7.28 7.04 1jhfA1 PHE 186 HE2 0.00 -0.01 -0.20 -0.04 7.38 7.12 1jhfA1 PHE 186 HZ 0.00 -0.02 -0.20 -0.04 7.32 7.06 1jhfA1 THR 187 H -0.66 0.46 0.30 -0.55 8.28 7.83 1jhfA1 THR 187 HA -0.22 0.16 0.76 -0.75 4.39 4.34 1jhfA1 THR 187 HB -0.12 0.10 0.03 -0.04 4.32 4.30 1jhfA1 THR 187 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.87 1jhfA1 ILE 188 H -0.15 0.21 0.18 -0.55 8.25 7.94 1jhfA1 ILE 188 HA -0.20 0.10 0.88 -0.75 4.18 4.20 1jhfA1 ILE 188 HB -0.03 0.01 0.21 -0.04 1.89 2.04 1jhfA1 ILE 188 HG12 0.03 -0.06 -0.04 -0.04 1.49 1.38 1jhfA1 ILE 188 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 1jhfA1 ILE 188 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 1jhfA1 ILE 188 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 1jhfA1 GLU 189 H -0.07 0.66 0.39 -0.55 8.60 9.03 1jhfA1 GLU 189 HA -0.03 0.14 0.79 -0.75 4.29 4.44 1jhfA1 GLU 189 HB2 0.01 0.02 -0.05 -0.04 2.09 2.03 1jhfA1 GLU 189 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.93 1jhfA1 GLU 189 HG2 -0.09 -0.03 -0.26 -0.04 2.34 1.92 1jhfA1 GLU 189 HG3 -0.04 0.00 -0.18 -0.04 2.34 2.08 1jhfA1 GLY 190 H -0.01 0.27 0.31 -0.55 8.43 8.45 1jhfA1 GLY 190 HA2 0.01 0.11 0.51 -0.51 4.01 4.13 1jhfA1 GLY 190 HA3 -0.00 0.07 0.40 -0.51 4.01 3.96 1jhfA1 LEU 191 H 0.01 0.64 0.29 -0.55 8.37 8.75 1jhfA1 LEU 191 HA -0.01 0.13 0.96 -0.75 4.35 4.68 1jhfA1 LEU 191 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 1jhfA1 LEU 191 HB3 0.06 0.01 0.13 -0.04 1.64 1.80 1jhfA1 LEU 191 HG -0.02 0.17 -0.30 -0.04 1.64 1.45 1jhfA1 LEU 191 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 1jhfA1 LEU 191 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1jhfA1 ALA 192 H -0.04 0.52 0.28 -0.55 8.40 8.62 1jhfA1 ALA 192 HA -0.12 0.15 0.68 -0.75 4.34 4.29 1jhfA1 ALA 192 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.32 1jhfA1 VAL 193 H -0.15 0.59 0.33 -0.55 8.24 8.45 1jhfA1 VAL 193 HA -0.02 0.24 1.02 -0.75 4.13 4.62 1jhfA1 VAL 193 HB 0.05 -0.02 -0.06 -0.04 2.12 2.04 1jhfA1 VAL 193 HG13 -0.03 0.05 -0.31 -0.04 0.97 0.63 1jhfA1 VAL 193 HG23 -0.18 0.02 -0.37 -0.04 0.95 0.38 1jhfA1 GLY 194 H -0.14 0.25 0.23 -0.55 8.43 8.22 1jhfA1 GLY 194 HA2 0.08 0.10 0.34 -0.51 4.01 4.01 1jhfA1 GLY 194 HA3 0.11 0.09 0.46 -0.51 4.01 4.16 1jhfA1 VAL 195 H 0.14 0.30 0.19 -0.55 8.24 8.32 1jhfA1 VAL 195 HA -0.06 0.22 0.89 -0.75 4.13 4.42 1jhfA1 VAL 195 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 1jhfA1 VAL 195 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 1jhfA1 VAL 195 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.62 1jhfA1 ILE 196 H -0.01 0.70 0.27 -0.55 8.25 8.65 1jhfA1 ILE 196 HA 0.08 0.17 0.83 -0.75 4.18 4.50 1jhfA1 ILE 196 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1jhfA1 ILE 196 HG12 0.18 0.07 -0.03 -0.04 1.49 1.67 1jhfA1 ILE 196 HG13 0.15 -0.05 -0.37 -0.04 1.21 0.90 1jhfA1 ILE 196 HG23 0.11 -0.01 -0.19 -0.04 0.93 0.80 1jhfA1 ILE 196 HD13 0.18 -0.00 -0.13 -0.04 0.88 0.89 1jhfA1 ARG 197 H 0.04 0.26 0.08 -0.55 8.46 8.29 1jhfA1 ARG 197 HA 0.02 0.11 0.96 -0.75 4.34 4.68 1jhfA1 ARG 197 HB2 0.01 0.01 -0.02 -0.04 1.90 1.86 1jhfA1 ARG 197 HB3 0.02 0.03 0.11 -0.04 1.80 1.93 1jhfA1 ARG 197 HG2 0.02 -0.01 -0.28 -0.04 1.67 1.35 1jhfA1 ARG 197 HG3 0.01 0.01 -0.06 -0.04 1.67 1.59 1jhfA1 ARG 197 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1jhfA1 ARG 197 HD3 0.01 0.00 -0.07 -0.04 3.22 3.13 1jhfA1 ASN 198 H 0.04 0.19 0.00 -0.55 8.53 8.22 1jhfA1 ASN 198 HA 0.04 0.24 0.66 -0.75 4.76 4.95 1jhfA1 ASN 198 HB2 0.06 0.02 0.01 -0.04 2.88 2.93 1jhfA1 ASN 198 HB3 0.08 0.02 -0.26 -0.04 2.79 2.59 1jhfA1 ASN 198 HD21 0.22 0.02 -0.05 -0.04 7.03 7.18 1jhfA1 ASN 198 HD22 0.11 0.00 -0.05 -0.04 7.74 7.76