============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 11 0.840 17.039 -0.781 -4.322 -99.200 -91.000 PHE 18 1.000 6.451 3.566 2.959 -99.200 -91.000 HIS 29 0.900 -4.200 -4.711 -17.400 -99.200 -91.000 TYR 38 0.840 10.978 5.863 3.919 -99.200 -91.000 PHE 49 1.000 0.647 -2.448 -1.135 -99.200 -91.000 HIS 58 0.900 2.089 -14.044 -0.543 -99.200 -91.000 PHE 85 1.000 -13.312 -11.553 -2.374 -99.200 -91.000 TYR 89 0.840 -10.706 -2.878 5.955 -99.200 -91.000 TRP 103 1.040 -10.114 0.325 -4.413 -99.200 -91.000 TRP6 103 1.020 -10.138 2.715 -4.589 -99.200 -91.000 PHE 104 1.000 -15.242 0.758 0.178 -99.200 -91.000 HIS 112 0.900 -25.531 2.307 -17.892 -99.200 -91.000 HIS 113 0.900 -23.016 -2.782 -24.124 -99.200 -91.000 HIS 114 0.900 -28.475 -1.403 -23.022 -99.200 -91.000 HIS 115 0.900 -31.602 2.825 -29.957 -99.200 -91.000 HIS 116 0.900 -26.345 3.030 -34.553 -99.200 -91.000 HIS 117 0.900 -20.424 -0.724 -31.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsfA9 MET 1 HA -0.00 -0.11 0.18 -0.75 4.52 3.83 2jsfA9 MET 1 HB2 -0.00 -0.12 0.02 -0.04 2.15 2.01 2jsfA9 MET 1 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.98 2jsfA9 MET 1 HG2 -0.00 0.02 -0.13 -0.04 2.63 2.47 2jsfA9 MET 1 HG3 -0.00 0.19 -0.20 -0.04 2.56 2.51 2jsfA9 MET 1 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.04 2jsfA9 ASP 2 H -0.00 -0.07 0.12 -0.55 8.40 7.90 2jsfA9 ASP 2 HA -0.01 0.22 0.90 -0.75 4.63 5.00 2jsfA9 ASP 2 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.67 2jsfA9 ASP 2 HB3 -0.00 -0.11 0.14 -0.04 2.70 2.69 2jsfA9 LYS 3 H -0.00 -0.11 0.14 -0.55 8.42 7.89 2jsfA9 LYS 3 HA -0.01 0.06 0.39 -0.75 4.32 4.01 2jsfA9 LYS 3 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2jsfA9 LYS 3 HB3 -0.00 -0.08 0.16 -0.04 1.79 1.83 2jsfA9 LYS 3 HG2 -0.01 0.04 0.03 -0.04 1.46 1.49 2jsfA9 LYS 3 HG3 -0.00 -0.07 0.12 -0.04 1.46 1.46 2jsfA9 LYS 3 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 2jsfA9 LYS 3 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 2jsfA9 LYS 3 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2jsfA9 LYS 3 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2jsfA9 LEU 4 H -0.01 0.01 0.08 -0.55 8.37 7.90 2jsfA9 LEU 4 HA -0.01 -0.08 0.38 -0.75 4.35 3.88 2jsfA9 LEU 4 HB2 -0.00 -0.12 -0.27 -0.04 1.64 1.21 2jsfA9 LEU 4 HB3 -0.01 0.32 0.02 -0.04 1.64 1.93 2jsfA9 LEU 4 HG -0.01 0.05 -0.11 -0.04 1.64 1.53 2jsfA9 LEU 4 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2jsfA9 LEU 4 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2jsfA9 GLN 5 H -0.01 0.05 -0.02 -0.55 8.47 7.94 2jsfA9 GLN 5 HA -0.01 0.12 0.39 -0.75 4.36 4.10 2jsfA9 GLN 5 HB2 -0.01 -0.12 -0.62 -0.04 2.15 1.36 2jsfA9 GLN 5 HB3 -0.01 -0.10 -0.07 -0.04 2.02 1.80 2jsfA9 GLN 5 HG2 -0.01 -0.07 0.11 -0.04 2.40 2.39 2jsfA9 GLN 5 HG3 -0.01 0.42 0.08 -0.04 2.39 2.84 2jsfA9 GLN 5 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.78 2jsfA9 GLN 5 HE22 -0.02 -0.06 -0.05 -0.04 7.69 7.53 2jsfA9 LEU 6 H -0.01 0.06 0.03 -0.55 8.37 7.91 2jsfA9 LEU 6 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 2jsfA9 LEU 6 HB2 0.00 -0.15 -0.63 -0.04 1.64 0.82 2jsfA9 LEU 6 HB3 0.01 0.06 0.17 -0.04 1.64 1.85 2jsfA9 LEU 6 HG 0.02 0.03 0.08 -0.04 1.64 1.73 2jsfA9 LEU 6 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 2jsfA9 LEU 6 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2jsfA9 LYS 7 H -0.01 0.07 0.08 -0.55 8.42 8.01 2jsfA9 LYS 7 HA -0.00 0.04 0.46 -0.75 4.32 4.07 2jsfA9 LYS 7 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.85 2jsfA9 LYS 7 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.71 2jsfA9 LYS 7 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.35 2jsfA9 LYS 7 HG3 -0.02 0.00 -0.06 -0.04 1.46 1.35 2jsfA9 LYS 7 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 2jsfA9 LYS 7 HD3 -0.04 0.03 -0.08 -0.04 1.68 1.54 2jsfA9 LYS 7 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2jsfA9 LYS 7 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2jsfA9 GLY 8 H 0.01 0.08 0.09 -0.55 8.43 8.07 2jsfA9 GLY 8 HA2 0.03 0.10 0.34 -0.51 4.01 3.97 2jsfA9 GLY 8 HA3 0.02 -0.07 0.40 -0.51 4.01 3.86 2jsfA9 MET 9 H 0.03 0.06 0.09 -0.55 8.47 8.10 2jsfA9 MET 9 HA 0.03 0.03 0.30 -0.75 4.52 4.13 2jsfA9 MET 9 HB2 0.03 -0.07 -0.62 -0.04 2.15 1.45 2jsfA9 MET 9 HB3 0.06 0.14 -0.00 -0.04 2.03 2.19 2jsfA9 MET 9 HG2 0.03 -0.00 0.08 -0.04 2.63 2.69 2jsfA9 MET 9 HG3 0.02 0.01 -0.03 -0.04 2.56 2.51 2jsfA9 MET 9 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 2jsfA9 SER 10 H 0.06 0.14 0.08 -0.55 8.46 8.19 2jsfA9 SER 10 HA 0.01 0.02 0.62 -0.75 4.49 4.40 2jsfA9 SER 10 HB2 0.01 -0.09 0.09 -0.04 3.95 3.92 2jsfA9 SER 10 HB3 0.04 -0.05 0.19 -0.04 3.93 4.07 2jsfA9 TYR 11 H 0.10 0.36 -0.32 -0.55 8.29 7.87 2jsfA9 TYR 11 HA -0.02 -0.02 0.61 -0.75 4.56 4.38 2jsfA9 TYR 11 HB2 -0.02 -0.07 -0.54 -0.04 3.06 2.39 2jsfA9 TYR 11 HB3 -0.01 0.09 0.01 -0.04 2.98 3.03 2jsfA9 TYR 11 HD2 -0.02 0.04 0.10 -0.04 7.15 7.23 2jsfA9 TYR 11 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 2jsfA9 SER 12 H 0.05 -0.14 0.18 -0.55 8.46 8.01 2jsfA9 SER 12 HA 0.07 0.24 0.86 -0.75 4.49 4.91 2jsfA9 SER 12 HB2 0.07 0.43 -0.01 -0.04 3.95 4.40 2jsfA9 SER 12 HB3 0.04 -0.09 -0.04 -0.04 3.93 3.81 2jsfA9 MET 13 H 0.03 -0.13 0.02 -0.55 8.47 7.84 2jsfA9 MET 13 HA 0.05 0.11 0.14 -0.75 4.52 4.07 2jsfA9 MET 13 HB2 0.05 0.01 -0.01 -0.04 2.15 2.15 2jsfA9 MET 13 HB3 0.04 0.26 -0.55 -0.04 2.03 1.73 2jsfA9 MET 13 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 2jsfA9 MET 13 HG3 0.05 -0.00 0.02 -0.04 2.56 2.58 2jsfA9 MET 13 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 2jsfA9 CYS 14 H 0.05 0.51 -0.05 -0.55 8.50 8.46 2jsfA9 CYS 14 HA 0.00 -0.02 0.38 -0.75 4.58 4.19 2jsfA9 CYS 14 HB2 -0.02 0.48 0.12 -0.04 2.97 3.52 2jsfA9 CYS 14 HB3 0.24 -0.06 0.01 -0.04 2.97 3.13 2jsfA9 THR 15 H 0.11 0.10 0.31 -0.55 8.28 8.25 2jsfA9 THR 15 HA 0.14 0.04 0.39 -0.75 4.39 4.21 2jsfA9 THR 15 HB 0.07 -0.03 0.11 -0.04 4.32 4.44 2jsfA9 THR 15 HG23 0.06 0.02 0.09 -0.04 1.22 1.35 2jsfA9 GLY 16 H 0.38 -0.05 -0.65 -0.55 8.43 7.57 2jsfA9 GLY 16 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 2jsfA9 GLY 16 HA3 -0.19 -0.16 0.21 -0.51 4.01 3.36 2jsfA9 LYS 17 H -0.56 0.39 -0.09 -0.55 8.42 7.61 2jsfA9 LYS 17 HA 0.06 0.45 1.07 -0.75 4.32 5.15 2jsfA9 LYS 17 HB2 -0.11 -0.04 0.06 -0.04 1.87 1.73 2jsfA9 LYS 17 HB3 -0.18 -0.01 0.13 -0.04 1.79 1.69 2jsfA9 LYS 17 HG2 0.02 0.18 0.24 -0.04 1.46 1.86 2jsfA9 LYS 17 HG3 -0.03 0.05 0.18 -0.04 1.46 1.63 2jsfA9 LYS 17 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2jsfA9 LYS 17 HD3 -0.07 -0.05 -0.02 -0.04 1.68 1.50 2jsfA9 LYS 17 HE2 -0.09 -0.12 -0.57 -0.04 2.99 2.17 2jsfA9 LYS 17 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2jsfA9 PHE 18 H 0.20 0.44 0.18 -0.55 8.34 8.60 2jsfA9 PHE 18 HA -0.06 0.15 0.94 -0.75 4.62 4.89 2jsfA9 PHE 18 HB2 -0.02 0.06 -0.08 -0.04 3.15 3.08 2jsfA9 PHE 18 HB3 0.00 -0.06 -0.25 -0.04 3.06 2.71 2jsfA9 PHE 18 HD2 0.05 0.04 -0.31 -0.04 7.28 7.01 2jsfA9 PHE 18 HE2 0.17 0.13 -0.20 -0.04 7.38 7.44 2jsfA9 PHE 18 HZ 0.15 0.07 -0.05 -0.04 7.32 7.45 2jsfA9 LYS 19 H -0.01 0.64 0.16 -0.55 8.42 8.65 2jsfA9 LYS 19 HA 0.01 0.14 0.83 -0.75 4.32 4.55 2jsfA9 LYS 19 HB2 -0.05 0.03 -0.05 -0.04 1.87 1.75 2jsfA9 LYS 19 HB3 -0.03 0.00 0.17 -0.04 1.79 1.89 2jsfA9 LYS 19 HG2 0.00 0.17 -0.30 -0.04 1.46 1.29 2jsfA9 LYS 19 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.37 2jsfA9 LYS 19 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2jsfA9 LYS 19 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 2jsfA9 LYS 19 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2jsfA9 LYS 19 HE3 0.00 -0.08 -0.22 -0.04 2.99 2.65 2jsfA9 VAL 20 H 0.03 0.17 0.08 -0.55 8.24 7.97 2jsfA9 VAL 20 HA 0.05 0.01 0.38 -0.75 4.13 3.81 2jsfA9 VAL 20 HB 0.02 0.01 0.08 -0.04 2.12 2.18 2jsfA9 VAL 20 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 2jsfA9 VAL 20 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 2jsfA9 VAL 21 H 0.04 0.77 0.75 -0.55 8.24 9.25 2jsfA9 VAL 21 HA 0.02 0.13 0.72 -0.75 4.13 4.24 2jsfA9 VAL 21 HB 0.03 0.00 -0.59 -0.04 2.12 1.52 2jsfA9 VAL 21 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 2jsfA9 VAL 21 HG23 0.03 0.08 -0.39 -0.04 0.95 0.63 2jsfA9 LYS 22 H 0.02 0.51 0.28 -0.55 8.42 8.67 2jsfA9 LYS 22 HA 0.02 0.05 0.58 -0.75 4.32 4.21 2jsfA9 LYS 22 HB2 0.01 0.12 -0.14 -0.04 1.87 1.82 2jsfA9 LYS 22 HB3 0.01 -0.11 0.01 -0.04 1.79 1.65 2jsfA9 LYS 22 HG2 0.02 0.19 -0.16 -0.04 1.46 1.47 2jsfA9 LYS 22 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2jsfA9 LYS 22 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.51 2jsfA9 LYS 22 HD3 -0.02 0.08 -0.09 -0.04 1.68 1.61 2jsfA9 LYS 22 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2jsfA9 LYS 22 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2jsfA9 GLU 23 H 0.04 0.10 0.10 -0.55 8.60 8.30 2jsfA9 GLU 23 HA 0.04 -0.02 0.38 -0.75 4.29 3.93 2jsfA9 GLU 23 HB2 0.08 -0.03 0.16 -0.04 2.09 2.27 2jsfA9 GLU 23 HB3 0.13 0.09 0.00 -0.04 1.99 2.18 2jsfA9 GLU 23 HG2 0.27 0.08 0.07 -0.04 2.34 2.72 2jsfA9 GLU 23 HG3 0.10 -0.06 0.15 -0.04 2.34 2.50 2jsfA9 ILE 24 H -0.02 0.02 0.17 -0.55 8.25 7.88 2jsfA9 ILE 24 HA -0.24 0.16 0.36 -0.75 4.18 3.70 2jsfA9 ILE 24 HB -0.18 -0.04 0.11 -0.04 1.89 1.73 2jsfA9 ILE 24 HG12 -0.11 -0.04 -0.01 -0.04 1.49 1.28 2jsfA9 ILE 24 HG13 -0.19 0.02 -0.08 -0.04 1.21 0.91 2jsfA9 ILE 24 HG23 -1.90 -0.02 -0.21 -0.04 0.93 -1.23 2jsfA9 ILE 24 HD13 -0.21 0.00 -0.41 -0.04 0.88 0.22 2jsfA9 ALA 25 H -0.31 0.70 0.53 -0.55 8.40 8.77 2jsfA9 ALA 25 HA -0.14 0.20 0.84 -0.75 4.34 4.49 2jsfA9 ALA 25 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2jsfA9 GLU 26 H 0.02 0.20 0.17 -0.55 8.60 8.44 2jsfA9 GLU 26 HA -0.09 0.23 1.15 -0.75 4.29 4.82 2jsfA9 GLU 26 HB2 0.18 0.10 0.07 -0.04 2.09 2.40 2jsfA9 GLU 26 HB3 0.42 0.01 -0.01 -0.04 1.99 2.38 2jsfA9 GLU 26 HG2 0.12 -0.05 0.29 -0.04 2.34 2.65 2jsfA9 GLU 26 HG3 0.18 0.03 0.07 -0.04 2.34 2.58 2jsfA9 THR 27 H -0.02 0.39 -0.15 -0.55 8.28 7.95 2jsfA9 THR 27 HA 0.01 0.15 0.40 -0.75 4.39 4.19 2jsfA9 THR 27 HB -0.00 0.00 0.05 -0.04 4.32 4.33 2jsfA9 THR 27 HG23 -0.06 0.03 -0.38 -0.04 1.22 0.77 2jsfA9 GLN 28 H 0.08 0.15 0.05 -0.55 8.47 8.21 2jsfA9 GLN 28 HA 0.07 0.26 0.79 -0.75 4.36 4.73 2jsfA9 GLN 28 HB2 0.17 0.00 0.10 -0.04 2.15 2.38 2jsfA9 GLN 28 HB3 0.08 0.05 0.16 -0.04 2.02 2.27 2jsfA9 GLN 28 HG2 0.05 -0.10 -0.06 -0.04 2.40 2.25 2jsfA9 GLN 28 HG3 0.05 0.03 -0.01 -0.04 2.39 2.41 2jsfA9 GLN 28 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 2jsfA9 GLN 28 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 2jsfA9 HIS 29 H 0.14 -0.04 -0.31 -0.55 8.41 7.66 2jsfA9 HIS 29 HA 0.01 0.26 0.75 -0.75 4.63 4.90 2jsfA9 HIS 29 HB2 -0.01 -0.14 -0.09 -0.04 3.26 2.98 2jsfA9 HIS 29 HB3 -0.01 0.05 0.04 -0.04 3.20 3.24 2jsfA9 HIS 29 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2jsfA9 HIS 29 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2jsfA9 GLY 30 H 0.08 0.08 -0.06 -0.55 8.43 7.98 2jsfA9 GLY 30 HA2 0.08 0.06 0.29 -0.51 4.01 3.93 2jsfA9 GLY 30 HA3 0.06 0.23 0.72 -0.51 4.01 4.51 2jsfA9 THR 31 H 0.07 -0.24 -0.27 -0.55 8.28 7.30 2jsfA9 THR 31 HA -0.01 0.30 0.70 -0.75 4.39 4.62 2jsfA9 THR 31 HB -0.05 -0.01 -0.05 -0.04 4.32 4.17 2jsfA9 THR 31 HG23 -0.04 0.02 -0.56 -0.04 1.22 0.59 2jsfA9 ILE 32 H -0.12 0.35 0.41 -0.55 8.25 8.35 2jsfA9 ILE 32 HA -0.24 0.08 1.04 -0.75 4.18 4.31 2jsfA9 ILE 32 HB -0.58 -0.09 0.02 -0.04 1.89 1.20 2jsfA9 ILE 32 HG12 -0.15 0.09 -0.25 -0.04 1.49 1.14 2jsfA9 ILE 32 HG13 -0.15 0.27 0.22 -0.04 1.21 1.51 2jsfA9 ILE 32 HG23 -1.26 -0.03 -0.06 -0.04 0.93 -0.45 2jsfA9 ILE 32 HD13 -0.22 -0.03 -0.08 -0.04 0.88 0.51 2jsfA9 VAL 33 H -0.33 0.73 0.31 -0.55 8.24 8.40 2jsfA9 VAL 33 HA -0.12 0.35 0.84 -0.75 4.13 4.45 2jsfA9 VAL 33 HB -0.12 -0.05 0.00 -0.04 2.12 1.92 2jsfA9 VAL 33 HG13 -0.06 0.00 -0.29 -0.04 0.97 0.58 2jsfA9 VAL 33 HG23 -0.09 0.02 -0.57 -0.04 0.95 0.28 2jsfA9 ILE 34 H -0.04 0.46 0.24 -0.55 8.25 8.36 2jsfA9 ILE 34 HA -0.06 0.24 0.84 -0.75 4.18 4.44 2jsfA9 ILE 34 HB 0.06 0.04 0.05 -0.04 1.89 1.99 2jsfA9 ILE 34 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.35 2jsfA9 ILE 34 HG13 -0.04 0.01 -0.12 -0.04 1.21 1.02 2jsfA9 ILE 34 HG23 0.13 -0.04 -0.03 -0.04 0.93 0.95 2jsfA9 ILE 34 HD13 0.01 0.02 -0.29 -0.04 0.88 0.57 2jsfA9 ARG 35 H -0.01 0.50 0.13 -0.55 8.46 8.52 2jsfA9 ARG 35 HA 0.03 0.32 0.82 -0.75 4.34 4.76 2jsfA9 ARG 35 HB2 0.00 -0.01 -0.12 -0.04 1.90 1.72 2jsfA9 ARG 35 HB3 -0.00 0.07 0.07 -0.04 1.80 1.90 2jsfA9 ARG 35 HG2 0.02 -0.18 -0.27 -0.04 1.67 1.20 2jsfA9 ARG 35 HG3 0.02 0.09 -0.33 -0.04 1.67 1.41 2jsfA9 ARG 35 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.04 2jsfA9 ARG 35 HD3 0.01 0.05 -0.20 -0.04 3.22 3.04 2jsfA9 VAL 36 H 0.08 0.84 0.32 -0.55 8.24 8.93 2jsfA9 VAL 36 HA 0.06 -0.01 0.97 -0.75 4.13 4.39 2jsfA9 VAL 36 HB 0.14 0.04 -0.47 -0.04 2.12 1.79 2jsfA9 VAL 36 HG13 0.07 0.02 -0.57 -0.04 0.97 0.45 2jsfA9 VAL 36 HG23 0.34 0.02 -0.30 -0.04 0.95 0.96 2jsfA9 GLN 37 H 0.07 0.62 0.22 -0.55 8.47 8.84 2jsfA9 GLN 37 HA 0.04 0.07 0.75 -0.75 4.36 4.46 2jsfA9 GLN 37 HB2 0.01 -0.01 -0.21 -0.04 2.15 1.90 2jsfA9 GLN 37 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 2jsfA9 GLN 37 HG2 -0.01 0.00 -0.14 -0.04 2.40 2.20 2jsfA9 GLN 37 HG3 -0.00 0.15 0.03 -0.04 2.39 2.53 2jsfA9 GLN 37 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2jsfA9 GLN 37 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.57 2jsfA9 TYR 38 H 0.04 0.09 -0.17 -0.55 8.29 7.69 2jsfA9 TYR 38 HA -0.95 0.06 0.40 -0.75 4.56 3.32 2jsfA9 TYR 38 HB2 -0.34 -0.01 -0.05 -0.04 3.06 2.62 2jsfA9 TYR 38 HB3 -0.21 -0.10 -0.16 -0.04 2.98 2.48 2jsfA9 TYR 38 HD2 -0.83 0.09 -0.09 -0.04 7.15 6.28 2jsfA9 TYR 38 HE2 -0.09 0.14 -0.53 -0.04 6.85 6.33 2jsfA9 GLU 39 H -1.21 0.95 0.35 -0.55 8.60 8.14 2jsfA9 GLU 39 HA -0.36 0.18 0.88 -0.75 4.29 4.24 2jsfA9 GLU 39 HB2 -0.33 0.02 -0.12 -0.04 2.09 1.63 2jsfA9 GLU 39 HB3 -0.23 -0.05 0.09 -0.04 1.99 1.76 2jsfA9 GLU 39 HG2 -0.19 0.26 -0.41 -0.04 2.34 1.96 2jsfA9 GLU 39 HG3 -0.15 -0.06 -0.19 -0.04 2.34 1.91 2jsfA9 GLY 40 H -0.53 0.34 0.05 -0.55 8.43 7.74 2jsfA9 GLY 40 HA2 -0.16 0.12 0.36 -0.51 4.01 3.81 2jsfA9 GLY 40 HA3 -0.31 -0.10 0.57 -0.51 4.01 3.66 2jsfA9 ASP 41 H 0.13 0.19 0.14 -0.55 8.40 8.31 2jsfA9 ASP 41 HA 0.12 0.16 0.92 -0.75 4.63 5.07 2jsfA9 ASP 41 HB2 0.04 0.03 -0.02 -0.04 2.71 2.72 2jsfA9 ASP 41 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 2jsfA9 GLY 42 H 0.03 0.09 0.12 -0.55 8.43 8.12 2jsfA9 GLY 42 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 2jsfA9 GLY 42 HA3 -0.19 0.05 0.41 -0.51 4.01 3.77 2jsfA9 SER 43 H -0.09 -0.05 0.03 -0.55 8.46 7.80 2jsfA9 SER 43 HA -0.08 -0.09 0.07 -0.75 4.49 3.64 2jsfA9 SER 43 HB2 -0.03 -0.17 -0.34 -0.04 3.95 3.36 2jsfA9 SER 43 HB3 -0.04 0.27 -0.03 -0.04 3.93 4.08 2jsfA9 PRO 44 HA -0.17 0.28 0.44 -0.51 4.44 4.48 2jsfA9 PRO 44 HB2 0.00 0.02 0.27 -0.04 2.28 2.54 2jsfA9 PRO 44 HB3 -0.04 0.01 0.21 -0.04 2.02 2.15 2jsfA9 PRO 44 HG2 0.01 -0.02 0.16 -0.04 2.03 2.14 2jsfA9 PRO 44 HG3 -0.02 0.14 0.23 -0.04 2.03 2.34 2jsfA9 PRO 44 HD2 -0.03 0.08 0.19 -0.04 3.68 3.87 2jsfA9 PRO 44 HD3 -0.04 0.11 0.11 -0.04 3.65 3.79 2jsfA9 CYS 45 H -0.31 0.07 0.37 -0.55 8.50 8.08 2jsfA9 CYS 45 HA -0.47 0.27 0.72 -0.75 4.58 4.36 2jsfA9 CYS 45 HB2 -0.18 -0.28 -0.05 -0.04 2.97 2.42 2jsfA9 CYS 45 HB3 -0.22 0.28 -0.32 -0.04 2.97 2.68 2jsfA9 LYS 46 H -0.16 -0.14 -0.09 -0.55 8.42 7.48 2jsfA9 LYS 46 HA -0.10 0.34 0.74 -0.75 4.32 4.54 2jsfA9 LYS 46 HB2 -0.00 -0.38 -0.49 -0.04 1.87 0.96 2jsfA9 LYS 46 HB3 0.00 0.11 -0.12 -0.04 1.79 1.74 2jsfA9 LYS 46 HG2 -0.00 0.19 -0.03 -0.04 1.46 1.58 2jsfA9 LYS 46 HG3 -0.02 -0.12 -0.18 -0.04 1.46 1.09 2jsfA9 LYS 46 HD2 0.18 0.14 0.18 -0.04 1.69 2.15 2jsfA9 LYS 46 HD3 0.07 -0.14 0.06 -0.04 1.68 1.63 2jsfA9 LYS 46 HE2 0.04 -0.12 0.04 -0.04 2.99 2.90 2jsfA9 LYS 46 HE3 0.03 0.49 0.16 -0.04 2.99 3.63 2jsfA9 ILE 47 H 0.01 0.70 -0.19 -0.55 8.25 8.21 2jsfA9 ILE 47 HA 0.21 0.13 0.74 -0.75 4.18 4.50 2jsfA9 ILE 47 HB 0.02 -0.01 -0.07 -0.04 1.89 1.78 2jsfA9 ILE 47 HG12 0.05 0.22 -1.15 -0.04 1.49 0.56 2jsfA9 ILE 47 HG13 0.11 -0.06 -0.48 -0.04 1.21 0.74 2jsfA9 ILE 47 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.48 2jsfA9 ILE 47 HD13 0.41 -0.00 -0.34 -0.04 0.88 0.90 2jsfA9 PRO 48 HA 0.00 0.08 0.35 -0.51 4.44 4.37 2jsfA9 PRO 48 HB2 -0.17 -0.04 0.03 -0.04 2.28 2.06 2jsfA9 PRO 48 HB3 -0.01 0.09 -0.12 -0.04 2.02 1.93 2jsfA9 PRO 48 HG2 0.16 0.06 -0.19 -0.04 2.03 2.02 2jsfA9 PRO 48 HG3 0.10 -0.00 -0.31 -0.04 2.03 1.78 2jsfA9 PRO 48 HD2 -0.77 0.00 0.10 -0.04 3.68 2.97 2jsfA9 PRO 48 HD3 0.24 0.19 0.10 -0.04 3.65 4.15 2jsfA9 PHE 49 H 0.07 0.25 0.21 -0.55 8.34 8.31 2jsfA9 PHE 49 HA -0.12 0.31 0.69 -0.75 4.62 4.75 2jsfA9 PHE 49 HB2 -0.10 0.11 -0.37 -0.04 3.15 2.74 2jsfA9 PHE 49 HB3 -0.05 -0.07 -0.05 -0.04 3.06 2.86 2jsfA9 PHE 49 HD2 -0.10 0.02 -0.13 -0.04 7.28 7.03 2jsfA9 PHE 49 HE2 -0.09 -0.04 -0.11 -0.04 7.38 7.10 2jsfA9 PHE 49 HZ -0.10 -0.02 -0.12 -0.04 7.32 7.03 2jsfA9 GLU 50 H -0.45 0.39 0.07 -0.55 8.60 8.06 2jsfA9 GLU 50 HA 0.09 0.10 0.53 -0.75 4.29 4.25 2jsfA9 GLU 50 HB2 0.00 0.17 -0.10 -0.04 2.09 2.12 2jsfA9 GLU 50 HB3 -0.08 -0.06 -0.16 -0.04 1.99 1.65 2jsfA9 GLU 50 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 2jsfA9 GLU 50 HG3 -0.02 -0.07 -0.19 -0.04 2.34 2.02 2jsfA9 ILE 51 H 0.11 0.19 0.07 -0.55 8.25 8.07 2jsfA9 ILE 51 HA -0.03 0.01 0.72 -0.75 4.18 4.13 2jsfA9 ILE 51 HB 0.03 0.26 0.08 -0.04 1.89 2.21 2jsfA9 ILE 51 HG12 0.25 -0.06 -0.13 -0.04 1.49 1.51 2jsfA9 ILE 51 HG13 0.34 -0.02 -0.07 -0.04 1.21 1.41 2jsfA9 ILE 51 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.72 2jsfA9 ILE 51 HD13 0.17 0.01 -0.18 -0.04 0.88 0.85 2jsfA9 MET 52 H -0.05 0.08 0.09 -0.55 8.47 8.04 2jsfA9 MET 52 HA -0.04 0.20 0.89 -0.75 4.52 4.81 2jsfA9 MET 52 HB2 -0.02 -0.16 -0.60 -0.04 2.15 1.34 2jsfA9 MET 52 HB3 -0.01 0.08 -0.24 -0.04 2.03 1.82 2jsfA9 MET 52 HG2 -0.01 0.05 0.12 -0.04 2.63 2.74 2jsfA9 MET 52 HG3 -0.01 -0.05 -0.13 -0.04 2.56 2.33 2jsfA9 MET 52 HE3 0.10 -0.02 -0.04 -0.04 2.10 2.10 2jsfA9 ASP 53 H -0.10 0.15 0.06 -0.55 8.40 7.96 2jsfA9 ASP 53 HA -0.37 -0.16 0.47 -0.75 4.63 3.81 2jsfA9 ASP 53 HB2 -0.21 -0.11 -0.39 -0.04 2.71 1.96 2jsfA9 ASP 53 HB3 -0.22 0.11 0.35 -0.04 2.70 2.89 2jsfA9 LEU 54 H -0.11 0.83 0.04 -0.55 8.37 8.59 2jsfA9 LEU 54 HA -0.04 0.12 0.57 -0.75 4.35 4.25 2jsfA9 LEU 54 HB2 -0.04 0.02 0.22 -0.04 1.64 1.80 2jsfA9 LEU 54 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.65 2jsfA9 LEU 54 HG -0.06 0.02 0.00 -0.04 1.64 1.57 2jsfA9 LEU 54 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2jsfA9 LEU 54 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2jsfA9 GLU 55 H -0.02 0.01 -0.01 -0.55 8.60 8.03 2jsfA9 GLU 55 HA 0.02 0.27 0.85 -0.75 4.29 4.68 2jsfA9 GLU 55 HB2 0.01 -0.09 0.10 -0.04 2.09 2.06 2jsfA9 GLU 55 HB3 0.01 0.06 0.02 -0.04 1.99 2.05 2jsfA9 GLU 55 HG2 0.02 0.11 -0.30 -0.04 2.34 2.12 2jsfA9 GLU 55 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.23 2jsfA9 LYS 56 H 0.01 0.05 0.03 -0.55 8.42 7.95 2jsfA9 LYS 56 HA 0.01 0.09 0.35 -0.75 4.32 4.00 2jsfA9 LYS 56 HB2 0.01 0.11 -0.66 -0.04 1.87 1.29 2jsfA9 LYS 56 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 2jsfA9 LYS 56 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 2jsfA9 LYS 56 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 2jsfA9 LYS 56 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 2jsfA9 LYS 56 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2jsfA9 LYS 56 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2jsfA9 LYS 56 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2jsfA9 ARG 57 H 0.00 0.11 0.23 -0.55 8.46 8.25 2jsfA9 ARG 57 HA 0.04 0.27 0.94 -0.75 4.34 4.85 2jsfA9 ARG 57 HB2 0.01 -0.09 0.11 -0.04 1.90 1.89 2jsfA9 ARG 57 HB3 0.02 -0.13 0.10 -0.04 1.80 1.75 2jsfA9 ARG 57 HG2 0.04 0.00 0.13 -0.04 1.67 1.80 2jsfA9 ARG 57 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2jsfA9 ARG 57 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2jsfA9 ARG 57 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2jsfA9 HIS 58 H 0.12 0.17 0.15 -0.55 8.41 8.30 2jsfA9 HIS 58 HA 0.01 0.27 0.78 -0.75 4.63 4.93 2jsfA9 HIS 58 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 2jsfA9 HIS 58 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2jsfA9 HIS 58 HD2 0.01 0.02 0.06 -0.04 6.97 7.02 2jsfA9 HIS 58 HE1 0.00 -0.01 0.06 -0.04 7.75 7.75 2jsfA9 VAL 59 H -0.01 -0.01 -0.36 -0.55 8.24 7.31 2jsfA9 VAL 59 HA -0.11 0.25 0.85 -0.75 4.13 4.37 2jsfA9 VAL 59 HB -0.00 0.04 0.13 -0.04 2.12 2.24 2jsfA9 VAL 59 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 2jsfA9 VAL 59 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.81 2jsfA9 LEU 60 H -0.07 0.13 -0.10 -0.55 8.37 7.78 2jsfA9 LEU 60 HA -0.07 0.14 0.93 -0.75 4.35 4.60 2jsfA9 LEU 60 HB2 -0.06 -0.15 0.15 -0.04 1.64 1.54 2jsfA9 LEU 60 HB3 -0.11 0.04 -0.01 -0.04 1.64 1.52 2jsfA9 LEU 60 HG -0.09 0.08 0.08 -0.04 1.64 1.66 2jsfA9 LEU 60 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 2jsfA9 LEU 60 HD23 -0.23 -0.01 0.09 -0.04 0.89 0.70 2jsfA9 GLY 61 H -0.07 0.11 0.04 -0.55 8.43 7.96 2jsfA9 GLY 61 HA2 -0.04 0.21 0.42 -0.51 4.01 4.08 2jsfA9 GLY 61 HA3 -0.04 -0.01 0.48 -0.51 4.01 3.93 2jsfA9 ARG 62 H -0.03 0.44 0.11 -0.55 8.46 8.42 2jsfA9 ARG 62 HA -0.07 0.21 0.71 -0.75 4.34 4.43 2jsfA9 ARG 62 HB2 -0.04 0.10 -0.19 -0.04 1.90 1.73 2jsfA9 ARG 62 HB3 -0.04 -0.12 -0.09 -0.04 1.80 1.51 2jsfA9 ARG 62 HG2 -0.07 0.12 0.09 -0.04 1.67 1.77 2jsfA9 ARG 62 HG3 -0.04 0.02 -0.05 -0.04 1.67 1.56 2jsfA9 ARG 62 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.01 2jsfA9 ARG 62 HD3 -0.04 0.01 0.09 -0.04 3.22 3.25 2jsfA9 LEU 63 H -0.07 0.28 0.13 -0.55 8.37 8.17 2jsfA9 LEU 63 HA -0.25 0.13 1.10 -0.75 4.35 4.57 2jsfA9 LEU 63 HB2 -0.13 0.04 -0.02 -0.04 1.64 1.49 2jsfA9 LEU 63 HB3 -0.15 -0.02 0.08 -0.04 1.64 1.51 2jsfA9 LEU 63 HG -0.44 -0.06 -0.09 -0.04 1.64 1.01 2jsfA9 LEU 63 HD13 -0.46 0.05 -0.39 -0.04 0.93 0.09 2jsfA9 LEU 63 HD23 -1.14 0.04 -0.16 -0.04 0.89 -0.41 2jsfA9 ILE 64 H -0.17 0.72 0.39 -0.55 8.25 8.64 2jsfA9 ILE 64 HA -0.08 0.13 0.62 -0.75 4.18 4.10 2jsfA9 ILE 64 HB -0.11 0.01 -0.05 -0.04 1.89 1.70 2jsfA9 ILE 64 HG12 -0.06 -0.05 -0.16 -0.04 1.49 1.18 2jsfA9 ILE 64 HG13 -0.05 0.06 -0.07 -0.04 1.21 1.11 2jsfA9 ILE 64 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 2jsfA9 ILE 64 HD13 -0.06 -0.01 -0.41 -0.04 0.88 0.36 2jsfA9 THR 65 H -0.19 0.44 0.08 -0.55 8.28 8.06 2jsfA9 THR 65 HA -0.09 0.23 0.74 -0.75 4.39 4.52 2jsfA9 THR 65 HB -0.18 -0.18 0.24 -0.04 4.32 4.16 2jsfA9 THR 65 HG23 -0.10 0.07 0.17 -0.04 1.22 1.32 2jsfA9 VAL 66 H -0.12 0.20 -0.76 -0.55 8.24 7.01 2jsfA9 VAL 66 HA -0.15 -0.13 0.26 -0.75 4.13 3.36 2jsfA9 VAL 66 HB -0.05 0.01 -0.01 -0.04 2.12 2.03 2jsfA9 VAL 66 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2jsfA9 VAL 66 HG23 -0.05 0.08 0.06 -0.04 0.95 1.00 2jsfA9 ASN 67 H -0.10 -0.04 0.11 -0.55 8.53 7.95 2jsfA9 ASN 67 HA -0.01 0.38 0.48 -0.75 4.76 4.85 2jsfA9 ASN 67 HB2 -0.00 -0.15 -0.18 -0.04 2.88 2.51 2jsfA9 ASN 67 HB3 0.00 0.07 0.15 -0.04 2.79 2.98 2jsfA9 ASN 67 HD21 0.03 0.52 0.09 -0.04 7.03 7.63 2jsfA9 ASN 67 HD22 0.02 -0.11 0.03 -0.04 7.74 7.64 2jsfA9 PRO 68 HA -0.04 0.11 0.31 -0.51 4.44 4.31 2jsfA9 PRO 68 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2jsfA9 PRO 68 HB3 -0.04 0.04 0.16 -0.04 2.02 2.13 2jsfA9 PRO 68 HG2 0.02 -0.03 -0.12 -0.04 2.03 1.86 2jsfA9 PRO 68 HG3 -0.09 -0.10 -0.00 -0.04 2.03 1.81 2jsfA9 PRO 68 HD2 -0.03 0.19 0.13 -0.04 3.68 3.93 2jsfA9 PRO 68 HD3 -0.18 0.20 -0.01 -0.04 3.65 3.63 2jsfA9 ILE 69 H -0.02 0.14 0.16 -0.55 8.25 7.98 2jsfA9 ILE 69 HA -0.09 0.25 1.00 -0.75 4.18 4.58 2jsfA9 ILE 69 HB -0.07 -0.11 -0.01 -0.04 1.89 1.66 2jsfA9 ILE 69 HG12 -0.07 0.38 -0.57 -0.04 1.49 1.19 2jsfA9 ILE 69 HG13 -0.01 -0.05 -0.21 -0.04 1.21 0.90 2jsfA9 ILE 69 HG23 -0.32 0.01 -0.24 -0.04 0.93 0.34 2jsfA9 ILE 69 HD13 -0.30 -0.04 -0.27 -0.04 0.88 0.23 2jsfA9 VAL 70 H -0.15 0.70 0.27 -0.55 8.24 8.51 2jsfA9 VAL 70 HA -0.03 0.20 0.71 -0.75 4.13 4.26 2jsfA9 VAL 70 HB -0.26 0.09 -0.01 -0.04 2.12 1.90 2jsfA9 VAL 70 HG13 -0.04 -0.06 0.02 -0.04 0.97 0.85 2jsfA9 VAL 70 HG23 0.01 0.01 -0.21 -0.04 0.95 0.73 2jsfA9 THR 71 H -0.04 0.04 0.20 -0.55 8.28 7.93 2jsfA9 THR 71 HA -0.07 0.28 0.95 -0.75 4.39 4.80 2jsfA9 THR 71 HB -0.02 -0.03 0.04 -0.04 4.32 4.26 2jsfA9 THR 71 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 2jsfA9 GLU 72 H -0.04 -0.14 0.16 -0.55 8.60 8.04 2jsfA9 GLU 72 HA -0.02 0.30 0.81 -0.75 4.29 4.62 2jsfA9 GLU 72 HB2 -0.01 -0.13 0.06 -0.04 2.09 1.98 2jsfA9 GLU 72 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 2jsfA9 GLU 72 HG2 -0.01 0.36 -0.24 -0.04 2.34 2.40 2jsfA9 GLU 72 HG3 -0.01 -0.09 -0.34 -0.04 2.34 1.85 2jsfA9 LYS 73 H -0.07 0.07 -0.08 -0.55 8.42 7.78 2jsfA9 LYS 73 HA 0.06 0.03 0.24 -0.75 4.32 3.90 2jsfA9 LYS 73 HB2 0.03 -0.02 -0.68 -0.04 1.87 1.16 2jsfA9 LYS 73 HB3 0.09 0.14 0.17 -0.04 1.79 2.15 2jsfA9 LYS 73 HG2 0.39 0.17 0.04 -0.04 1.46 2.02 2jsfA9 LYS 73 HG3 0.05 -0.11 -0.05 -0.04 1.46 1.31 2jsfA9 LYS 73 HD2 0.12 -0.21 0.26 -0.04 1.69 1.81 2jsfA9 LYS 73 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 2jsfA9 LYS 73 HE2 0.04 -0.04 0.07 -0.04 2.99 3.03 2jsfA9 LYS 73 HE3 0.04 0.07 0.03 -0.04 2.99 3.09 2jsfA9 ASP 74 H 0.02 -0.16 -0.81 -0.55 8.40 6.90 2jsfA9 ASP 74 HA 0.01 0.41 0.80 -0.75 4.63 5.09 2jsfA9 ASP 74 HB2 0.01 0.05 -0.18 -0.04 2.71 2.55 2jsfA9 ASP 74 HB3 0.00 -0.04 -0.06 -0.04 2.70 2.56 2jsfA9 SER 75 H 0.01 -0.31 0.00 -0.55 8.46 7.62 2jsfA9 SER 75 HA 0.01 0.18 0.52 -0.75 4.49 4.44 2jsfA9 SER 75 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 2jsfA9 SER 75 HB3 -0.00 -0.21 0.23 -0.04 3.93 3.91 2jsfA9 PRO 76 HA 0.04 0.20 0.59 -0.51 4.44 4.76 2jsfA9 PRO 76 HB2 0.02 -0.06 0.05 -0.04 2.28 2.24 2jsfA9 PRO 76 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 2jsfA9 PRO 76 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 2jsfA9 PRO 76 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2jsfA9 PRO 76 HD2 0.01 -0.00 0.25 -0.04 3.68 3.90 2jsfA9 PRO 76 HD3 0.01 0.45 0.44 -0.04 3.65 4.51 2jsfA9 VAL 77 H 0.09 0.46 0.32 -0.55 8.24 8.55 2jsfA9 VAL 77 HA 0.03 0.15 0.92 -0.75 4.13 4.48 2jsfA9 VAL 77 HB 0.16 -0.09 -0.05 -0.04 2.12 2.10 2jsfA9 VAL 77 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 2jsfA9 VAL 77 HG23 0.05 0.09 -0.26 -0.04 0.95 0.79 2jsfA9 ASN 78 H 0.01 0.17 0.15 -0.55 8.53 8.32 2jsfA9 ASN 78 HA 0.01 0.38 0.74 -0.75 4.76 5.15 2jsfA9 ASN 78 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 2jsfA9 ASN 78 HB3 -0.03 -0.05 -0.19 -0.04 2.79 2.48 2jsfA9 ASN 78 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.81 2jsfA9 ASN 78 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.60 2jsfA9 ILE 79 H 0.01 0.42 0.27 -0.55 8.25 8.41 2jsfA9 ILE 79 HA -0.10 0.21 1.01 -0.75 4.18 4.55 2jsfA9 ILE 79 HB 0.24 -0.08 0.14 -0.04 1.89 2.14 2jsfA9 ILE 79 HG12 0.03 0.06 -0.39 -0.04 1.49 1.15 2jsfA9 ILE 79 HG13 0.10 0.15 -0.19 -0.04 1.21 1.23 2jsfA9 ILE 79 HG23 -0.61 0.02 -0.15 -0.04 0.93 0.14 2jsfA9 ILE 79 HD13 0.26 0.01 -0.15 -0.04 0.88 0.96 2jsfA9 GLU 80 H -0.15 0.23 0.12 -0.55 8.60 8.26 2jsfA9 GLU 80 HA -0.13 0.54 0.85 -0.75 4.29 4.79 2jsfA9 GLU 80 HB2 -0.10 0.06 0.09 -0.04 2.09 2.10 2jsfA9 GLU 80 HB3 -0.12 -0.14 0.09 -0.04 1.99 1.78 2jsfA9 GLU 80 HG2 -0.09 -0.05 -0.08 -0.04 2.34 2.08 2jsfA9 GLU 80 HG3 -0.09 0.04 -0.13 -0.04 2.34 2.12 2jsfA9 ALA 81 H -0.14 0.54 0.41 -0.55 8.40 8.66 2jsfA9 ALA 81 HA -0.19 -0.16 1.11 -0.75 4.34 4.36 2jsfA9 ALA 81 HB3 -0.20 0.05 -0.03 -0.04 1.41 1.19 2jsfA9 GLU 82 H -0.07 0.40 -0.06 -0.55 8.60 8.33 2jsfA9 GLU 82 HA -0.01 0.22 0.80 -0.75 4.29 4.55 2jsfA9 GLU 82 HB2 -0.01 -0.07 -0.13 -0.04 2.09 1.85 2jsfA9 GLU 82 HB3 -0.02 -0.12 0.09 -0.04 1.99 1.89 2jsfA9 GLU 82 HG2 0.01 -0.05 -0.09 -0.04 2.34 2.17 2jsfA9 GLU 82 HG3 0.02 0.28 -0.26 -0.04 2.34 2.34 2jsfA9 PRO 83 HA -0.01 -0.02 0.37 -0.51 4.44 4.27 2jsfA9 PRO 83 HB2 0.07 0.05 -0.20 -0.04 2.28 2.16 2jsfA9 PRO 83 HB3 0.05 -0.04 -0.02 -0.04 2.02 1.98 2jsfA9 PRO 83 HG2 0.14 0.11 -0.02 -0.04 2.03 2.22 2jsfA9 PRO 83 HG3 0.10 -0.02 -0.06 -0.04 2.03 2.01 2jsfA9 PRO 83 HD2 0.03 0.35 0.44 -0.04 3.68 4.46 2jsfA9 PRO 83 HD3 -0.03 0.22 0.11 -0.04 3.65 3.91 2jsfA9 PRO 84 HA -0.00 0.08 0.43 -0.51 4.44 4.44 2jsfA9 PRO 84 HB2 -0.99 0.10 0.11 -0.04 2.28 1.45 2jsfA9 PRO 84 HB3 -0.22 -0.07 0.16 -0.04 2.02 1.85 2jsfA9 PRO 84 HG2 -0.45 0.09 0.07 -0.04 2.03 1.70 2jsfA9 PRO 84 HG3 -0.28 0.03 -0.09 -0.04 2.03 1.66 2jsfA9 PRO 84 HD2 -0.11 0.10 0.06 -0.04 3.68 3.69 2jsfA9 PRO 84 HD3 -0.10 0.10 -0.00 -0.04 3.65 3.61 2jsfA9 PHE 85 H -0.54 0.19 0.05 -0.55 8.34 7.48 2jsfA9 PHE 85 HA 0.05 0.20 0.45 -0.75 4.62 4.56 2jsfA9 PHE 85 HB2 0.02 -0.06 0.06 -0.04 3.15 3.14 2jsfA9 PHE 85 HB3 0.02 0.30 -0.02 -0.04 3.06 3.32 2jsfA9 PHE 85 HD2 0.01 0.06 -0.40 -0.04 7.28 6.91 2jsfA9 PHE 85 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.30 2jsfA9 PHE 85 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2jsfA9 GLY 86 H 0.21 0.57 -0.05 -0.55 8.43 8.62 2jsfA9 GLY 86 HA2 0.15 -0.07 0.19 -0.51 4.01 3.77 2jsfA9 GLY 86 HA3 0.22 0.12 0.45 -0.51 4.01 4.29 2jsfA9 ASP 87 H 0.15 0.05 0.16 -0.55 8.40 8.21 2jsfA9 ASP 87 HA 0.22 0.18 0.40 -0.75 4.63 4.67 2jsfA9 ASP 87 HB2 0.27 -0.02 0.00 -0.04 2.71 2.93 2jsfA9 ASP 87 HB3 0.38 -0.04 0.10 -0.04 2.70 3.10 2jsfA9 SER 88 H -0.10 0.09 0.28 -0.55 8.46 8.19 2jsfA9 SER 88 HA -0.41 0.06 0.70 -0.75 4.49 4.08 2jsfA9 SER 88 HB2 -0.08 0.23 -0.42 -0.04 3.95 3.63 2jsfA9 SER 88 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2jsfA9 TYR 89 H -0.59 0.16 0.14 -0.55 8.29 7.45 2jsfA9 TYR 89 HA -0.03 0.17 0.33 -0.75 4.56 4.27 2jsfA9 TYR 89 HB2 -0.03 0.01 0.18 -0.04 3.06 3.18 2jsfA9 TYR 89 HB3 -0.03 0.02 -0.06 -0.04 2.98 2.87 2jsfA9 TYR 89 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.97 2jsfA9 TYR 89 HE2 0.04 0.02 -0.05 -0.04 6.85 6.83 2jsfA9 ILE 90 H 0.04 1.06 0.39 -0.55 8.25 9.19 2jsfA9 ILE 90 HA -0.09 -0.02 0.50 -0.75 4.18 3.81 2jsfA9 ILE 90 HB -0.09 0.01 0.17 -0.04 1.89 1.94 2jsfA9 ILE 90 HG12 0.09 -0.03 -0.07 -0.04 1.49 1.45 2jsfA9 ILE 90 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.02 2jsfA9 ILE 90 HG23 -0.43 0.01 -0.23 -0.04 0.93 0.24 2jsfA9 ILE 90 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 2jsfA9 ILE 91 H -0.27 0.34 0.10 -0.55 8.25 7.87 2jsfA9 ILE 91 HA -0.17 0.29 0.87 -0.75 4.18 4.41 2jsfA9 ILE 91 HB -0.15 0.09 0.23 -0.04 1.89 2.02 2jsfA9 ILE 91 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.39 2jsfA9 ILE 91 HG13 -0.05 -0.05 -0.15 -0.04 1.21 0.92 2jsfA9 ILE 91 HG23 -0.11 0.01 -0.25 -0.04 0.93 0.54 2jsfA9 ILE 91 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 2jsfA9 ILE 92 H -0.20 0.53 0.09 -0.55 8.25 8.12 2jsfA9 ILE 92 HA -0.45 0.29 0.74 -0.75 4.18 4.01 2jsfA9 ILE 92 HB -0.21 -0.07 -0.24 -0.04 1.89 1.33 2jsfA9 ILE 92 HG12 -0.32 0.14 -0.03 -0.04 1.49 1.23 2jsfA9 ILE 92 HG13 -0.61 -0.00 -0.47 -0.04 1.21 0.08 2jsfA9 ILE 92 HG23 -0.25 -0.02 -0.31 -0.04 0.93 0.31 2jsfA9 ILE 92 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.54 2jsfA9 GLY 93 H -0.53 0.47 -0.01 -0.55 8.43 7.81 2jsfA9 GLY 93 HA2 -0.20 0.07 0.22 -0.51 4.01 3.59 2jsfA9 GLY 93 HA3 0.08 0.20 0.56 -0.51 4.01 4.35 2jsfA9 VAL 94 H 0.13 0.36 -0.14 -0.55 8.24 8.04 2jsfA9 VAL 94 HA 0.01 0.17 0.78 -0.75 4.13 4.34 2jsfA9 VAL 94 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 2jsfA9 VAL 94 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2jsfA9 VAL 94 HG23 0.12 0.01 0.04 -0.04 0.95 1.07 2jsfA9 GLU 95 H 0.01 0.14 0.08 -0.55 8.60 8.28 2jsfA9 GLU 95 HA 0.00 0.05 0.34 -0.75 4.29 3.93 2jsfA9 GLU 95 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 2jsfA9 GLU 95 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2jsfA9 GLU 95 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2jsfA9 GLU 95 HG3 0.00 -0.00 0.07 -0.04 2.34 2.36 2jsfA9 PRO 96 HA 0.01 -0.02 0.36 -0.51 4.44 4.28 2jsfA9 PRO 96 HB2 0.03 0.27 0.03 -0.04 2.28 2.58 2jsfA9 PRO 96 HB3 0.02 -0.04 0.10 -0.04 2.02 2.05 2jsfA9 PRO 96 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 2jsfA9 PRO 96 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 2jsfA9 PRO 96 HD2 0.03 -0.09 -0.34 -0.04 3.68 3.23 2jsfA9 PRO 96 HD3 0.02 0.06 0.07 -0.04 3.65 3.76 2jsfA9 GLY 97 H 0.04 0.56 -0.32 -0.55 8.43 8.17 2jsfA9 GLY 97 HA2 0.01 0.07 0.63 -0.51 4.01 4.22 2jsfA9 GLY 97 HA3 0.02 -0.06 0.40 -0.51 4.01 3.86 2jsfA9 GLN 98 H 0.02 0.30 0.05 -0.55 8.47 8.30 2jsfA9 GLN 98 HA 0.04 0.18 1.06 -0.75 4.36 4.88 2jsfA9 GLN 98 HB2 -0.01 -0.13 -1.10 -0.04 2.15 0.87 2jsfA9 GLN 98 HB3 0.00 -0.04 -0.80 -0.04 2.02 1.14 2jsfA9 GLN 98 HG2 -0.04 -0.01 -0.53 -0.04 2.40 1.78 2jsfA9 GLN 98 HG3 -0.08 0.01 -0.22 -0.04 2.39 2.05 2jsfA9 GLN 98 HE21 -0.04 0.24 -0.36 -0.04 6.97 6.77 2jsfA9 GLN 98 HE22 -0.02 -0.06 -0.13 -0.04 7.69 7.44 2jsfA9 LEU 99 H -0.05 0.45 0.25 -0.55 8.37 8.47 2jsfA9 LEU 99 HA -0.02 0.21 0.88 -0.75 4.35 4.66 2jsfA9 LEU 99 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2jsfA9 LEU 99 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.71 2jsfA9 LEU 99 HG 0.03 -0.01 -0.53 -0.04 1.64 1.09 2jsfA9 LEU 99 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 2jsfA9 LEU 99 HD23 0.03 -0.06 0.05 -0.04 0.89 0.87 2jsfA9 LYS 100 H -0.04 0.20 0.19 -0.55 8.42 8.22 2jsfA9 LYS 100 HA -0.09 0.38 0.85 -0.75 4.32 4.71 2jsfA9 LYS 100 HB2 -0.05 -0.04 -0.20 -0.04 1.87 1.54 2jsfA9 LYS 100 HB3 -0.05 -0.08 -0.14 -0.04 1.79 1.49 2jsfA9 LYS 100 HG2 0.02 -0.03 -0.26 -0.04 1.46 1.15 2jsfA9 LYS 100 HG3 -0.04 0.13 -0.10 -0.04 1.46 1.40 2jsfA9 LYS 100 HD2 -0.05 -0.04 -0.11 -0.04 1.69 1.45 2jsfA9 LYS 100 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 2jsfA9 LYS 100 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2jsfA9 LYS 100 HE3 -0.02 0.05 -0.10 -0.04 2.99 2.87 2jsfA9 LEU 101 H -0.03 0.61 0.13 -0.55 8.37 8.54 2jsfA9 LEU 101 HA 0.01 0.13 0.91 -0.75 4.35 4.65 2jsfA9 LEU 101 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.64 2jsfA9 LEU 101 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 2jsfA9 LEU 101 HG -0.04 0.26 -0.78 -0.04 1.64 1.04 2jsfA9 LEU 101 HD13 -0.14 0.00 -0.32 -0.04 0.93 0.43 2jsfA9 LEU 101 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2jsfA9 ASN 102 H 0.06 0.16 0.13 -0.55 8.53 8.33 2jsfA9 ASN 102 HA 0.29 0.24 0.54 -0.75 4.76 5.07 2jsfA9 ASN 102 HB2 0.27 -0.02 -0.05 -0.04 2.88 3.04 2jsfA9 ASN 102 HB3 0.09 0.00 0.02 -0.04 2.79 2.86 2jsfA9 ASN 102 HD21 -0.45 -0.02 -0.21 -0.04 7.03 6.31 2jsfA9 ASN 102 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 2jsfA9 TRP 103 H 0.03 0.40 0.39 -0.55 7.97 8.24 2jsfA9 TRP 103 HA -0.49 0.16 0.87 -0.75 4.62 4.40 2jsfA9 TRP 103 HB2 -0.12 0.01 -0.21 -0.04 3.23 2.87 2jsfA9 TRP 103 HB3 -0.11 0.01 0.01 -0.04 3.23 3.10 2jsfA9 TRP 103 HD1 -0.02 -0.00 -0.32 -0.04 7.22 6.84 2jsfA9 TRP 103 HE1 0.02 0.03 -0.13 -0.04 10.20 10.07 2jsfA9 TRP 103 HE3 -0.12 0.05 0.04 -0.04 7.59 7.52 2jsfA9 TRP 103 HZ2 0.03 -0.05 -0.11 -0.04 7.44 7.27 2jsfA9 TRP 103 HZ3 -0.01 -0.06 0.03 -0.04 7.13 7.05 2jsfA9 TRP 103 HH2 0.02 -0.05 0.02 -0.04 7.19 7.14 2jsfA9 PHE 104 H -1.25 0.20 0.06 -0.55 8.34 6.81 2jsfA9 PHE 104 HA -0.10 0.14 0.43 -0.75 4.62 4.33 2jsfA9 PHE 104 HB2 -0.37 0.04 0.16 -0.04 3.15 2.94 2jsfA9 PHE 104 HB3 -0.15 -0.03 -0.03 -0.04 3.06 2.81 2jsfA9 PHE 104 HD2 -0.18 0.01 -0.07 -0.04 7.28 6.99 2jsfA9 PHE 104 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 2jsfA9 PHE 104 HZ 0.01 0.02 -0.07 -0.04 7.32 7.25 2jsfA9 LYS 105 H 0.11 0.58 -0.12 -0.55 8.42 8.44 2jsfA9 LYS 105 HA 0.11 0.22 0.82 -0.75 4.32 4.72 2jsfA9 LYS 105 HB2 0.27 0.00 -0.18 -0.04 1.87 1.92 2jsfA9 LYS 105 HB3 0.15 -0.11 0.05 -0.04 1.79 1.85 2jsfA9 LYS 105 HG2 0.15 0.16 -0.10 -0.04 1.46 1.64 2jsfA9 LYS 105 HG3 0.15 0.03 -0.03 -0.04 1.46 1.57 2jsfA9 LYS 105 HD2 0.34 -0.07 -0.09 -0.04 1.69 1.83 2jsfA9 LYS 105 HD3 0.18 0.20 -0.01 -0.04 1.68 2.01 2jsfA9 LYS 105 HE2 0.12 -0.01 -0.00 -0.04 2.99 3.06 2jsfA9 LYS 105 HE3 0.15 0.03 -0.00 -0.04 2.99 3.13 2jsfA9 LYS 106 H 0.06 0.20 -0.17 -0.55 8.42 7.95 2jsfA9 LYS 106 HA 0.08 0.11 0.62 -0.75 4.32 4.38 2jsfA9 LYS 106 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 2jsfA9 LYS 106 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 2jsfA9 LYS 106 HG2 0.03 0.05 -0.10 -0.04 1.46 1.40 2jsfA9 LYS 106 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.31 2jsfA9 LYS 106 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2jsfA9 LYS 106 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.67 2jsfA9 LYS 106 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 2jsfA9 LYS 106 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2jsfA9 GLY 107 H 0.02 0.11 0.02 -0.55 8.43 8.03 2jsfA9 GLY 107 HA2 0.03 0.12 0.50 -0.51 4.01 4.15 2jsfA9 GLY 107 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 2jsfA9 SER 108 H 0.01 0.11 0.05 -0.55 8.46 8.08 2jsfA9 SER 108 HA -0.01 0.14 0.62 -0.75 4.49 4.49 2jsfA9 SER 108 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 2jsfA9 SER 108 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2jsfA9 SER 109 H 0.01 0.08 -0.00 -0.55 8.46 8.00 2jsfA9 SER 109 HA -0.01 0.08 0.38 -0.75 4.49 4.19 2jsfA9 SER 109 HB2 -0.02 0.28 -0.11 -0.04 3.95 4.06 2jsfA9 SER 109 HB3 -0.01 -0.07 -0.11 -0.04 3.93 3.70 2jsfA9 LEU 110 H -0.00 0.19 -0.02 -0.55 8.37 7.99 2jsfA9 LEU 110 HA 0.04 0.15 0.71 -0.75 4.35 4.50 2jsfA9 LEU 110 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 2jsfA9 LEU 110 HB3 0.03 0.04 -0.20 -0.04 1.64 1.47 2jsfA9 LEU 110 HG 0.02 0.02 0.07 -0.04 1.64 1.71 2jsfA9 LEU 110 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2jsfA9 LEU 110 HD23 0.01 -0.04 -0.20 -0.04 0.89 0.63 2jsfA9 GLU 111 H -0.01 0.26 0.03 -0.55 8.60 8.34 2jsfA9 GLU 111 HA 0.09 0.08 0.46 -0.75 4.29 4.16 2jsfA9 GLU 111 HB2 0.19 -0.03 0.06 -0.04 2.09 2.27 2jsfA9 GLU 111 HB3 0.05 0.25 -0.17 -0.04 1.99 2.08 2jsfA9 GLU 111 HG2 -0.12 0.01 -0.01 -0.04 2.34 2.18 2jsfA9 GLU 111 HG3 -0.03 0.06 -0.09 -0.04 2.34 2.24 2jsfA9 HIS 112 H 0.18 0.17 0.01 -0.55 8.41 8.22 2jsfA9 HIS 112 HA 0.02 0.17 0.66 -0.75 4.63 4.73 2jsfA9 HIS 112 HB2 0.05 -0.05 -0.09 -0.04 3.26 3.14 2jsfA9 HIS 112 HB3 0.06 -0.01 0.20 -0.04 3.20 3.42 2jsfA9 HIS 112 HD2 0.03 -0.07 -0.18 -0.04 6.97 6.70 2jsfA9 HIS 112 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2jsfA9 HIS 113 H -0.54 0.23 0.05 -0.55 8.41 7.59 2jsfA9 HIS 113 HA 0.05 0.15 0.93 -0.75 4.63 5.01 2jsfA9 HIS 113 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.22 2jsfA9 HIS 113 HB3 -0.03 -0.02 -0.09 -0.04 3.20 3.01 2jsfA9 HIS 113 HD2 -0.09 0.17 -0.23 -0.04 6.97 6.78 2jsfA9 HIS 113 HE1 -0.10 0.01 -0.01 -0.04 7.75 7.60 2jsfA9 HIS 114 H 0.20 0.13 0.05 -0.55 8.41 8.23 2jsfA9 HIS 114 HA 0.06 0.19 0.59 -0.75 4.63 4.72 2jsfA9 HIS 114 HB2 0.05 -0.10 -0.01 -0.04 3.26 3.15 2jsfA9 HIS 114 HB3 0.06 0.02 -0.02 -0.04 3.20 3.22 2jsfA9 HIS 114 HD2 -0.05 -0.03 0.04 -0.04 6.97 6.88 2jsfA9 HIS 114 HE1 -0.16 -0.02 -0.08 -0.04 7.75 7.45 2jsfA9 HIS 115 H 0.33 0.09 0.12 -0.55 8.41 8.40 2jsfA9 HIS 115 HA 0.06 0.08 0.39 -0.75 4.63 4.41 2jsfA9 HIS 115 HB2 0.09 -0.02 0.18 -0.04 3.26 3.47 2jsfA9 HIS 115 HB3 0.07 0.03 -0.02 -0.04 3.20 3.24 2jsfA9 HIS 115 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 2jsfA9 HIS 115 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70 2jsfA9 HIS 116 H -0.18 0.13 0.13 -0.55 8.41 7.95 2jsfA9 HIS 116 HA -0.06 0.03 0.39 -0.75 4.63 4.24 2jsfA9 HIS 116 HB2 0.07 -0.00 -0.67 -0.04 3.26 2.62 2jsfA9 HIS 116 HB3 -0.00 -0.00 0.16 -0.04 3.20 3.31 2jsfA9 HIS 116 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 2jsfA9 HIS 116 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 2jsfA9 HIS 117 H 0.28 0.30 0.28 -0.55 8.41 8.73 2jsfA9 HIS 117 HA 0.06 0.15 0.42 -0.75 4.63 4.51 2jsfA9 HIS 117 HB2 0.07 -0.01 0.11 -0.04 3.26 3.39 2jsfA9 HIS 117 HB3 0.04 -0.03 0.04 -0.04 3.20 3.21 2jsfA9 HIS 117 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 2jsfA9 HIS 117 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67