============================================================================= 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 18.792 0.685 -4.261 -99.200 -91.000 PHE 18 1.000 6.412 3.513 3.068 -99.200 -91.000 HIS 29 0.900 -3.875 -4.978 -16.951 -99.200 -91.000 TYR 38 0.840 11.250 5.488 3.333 -99.200 -91.000 PHE 49 1.000 0.555 -2.312 -1.082 -99.200 -91.000 HIS 58 0.900 -5.255 -18.157 2.648 -99.200 -91.000 PHE 85 1.000 -14.514 -10.793 -6.011 -99.200 -91.000 TYR 89 0.840 -9.909 -3.982 5.636 -99.200 -91.000 TRP 103 1.040 -10.202 0.194 -4.193 -99.200 -91.000 TRP6 103 1.020 -10.205 2.588 -4.306 -99.200 -91.000 PHE 104 1.000 -16.256 -0.517 0.855 -99.200 -91.000 HIS 112 0.900 -27.608 1.638 4.150 -99.200 -91.000 HIS 113 0.900 -24.261 5.281 -1.490 -99.200 -91.000 HIS 114 0.900 -34.051 3.712 -1.148 -99.200 -91.000 HIS 115 0.900 -29.087 9.123 -0.570 -99.200 -91.000 HIS 116 0.900 -35.342 7.332 -6.564 -99.200 -91.000 HIS 117 0.900 -33.384 14.182 -9.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsfA18 MET 1 HA -0.00 -0.06 0.15 -0.75 4.52 3.86 2jsfA18 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2jsfA18 MET 1 HB3 -0.00 0.02 0.09 -0.04 2.03 2.10 2jsfA18 MET 1 HG2 -0.00 0.00 0.01 -0.04 2.63 2.60 2jsfA18 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 2jsfA18 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2jsfA18 ASP 2 H -0.00 0.07 0.06 -0.55 8.40 7.99 2jsfA18 ASP 2 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 2jsfA18 ASP 2 HB2 -0.00 -0.11 -0.50 -0.04 2.71 2.06 2jsfA18 ASP 2 HB3 -0.00 0.11 0.33 -0.04 2.70 3.10 2jsfA18 LYS 3 H -0.00 -0.00 0.01 -0.55 8.42 7.88 2jsfA18 LYS 3 HA -0.00 0.16 0.51 -0.75 4.32 4.23 2jsfA18 LYS 3 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 2jsfA18 LYS 3 HB3 -0.00 -0.03 -0.10 -0.04 1.79 1.62 2jsfA18 LYS 3 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2jsfA18 LYS 3 HG3 -0.00 0.08 -0.05 -0.04 1.46 1.45 2jsfA18 LYS 3 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 2jsfA18 LYS 3 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2jsfA18 LYS 3 HE2 0.00 0.11 -0.11 -0.04 2.99 2.95 2jsfA18 LYS 3 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.86 2jsfA18 LEU 4 H -0.00 0.18 0.06 -0.55 8.37 8.05 2jsfA18 LEU 4 HA -0.00 0.09 0.66 -0.75 4.35 4.34 2jsfA18 LEU 4 HB2 -0.00 0.12 -0.19 -0.04 1.64 1.53 2jsfA18 LEU 4 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.62 2jsfA18 LEU 4 HG -0.00 -0.17 -0.13 -0.04 1.64 1.29 2jsfA18 LEU 4 HD13 -0.00 0.09 0.04 -0.04 0.93 1.02 2jsfA18 LEU 4 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78 2jsfA18 GLN 5 H -0.00 0.18 0.06 -0.55 8.47 8.17 2jsfA18 GLN 5 HA -0.01 0.20 0.85 -0.75 4.36 4.66 2jsfA18 GLN 5 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 2jsfA18 GLN 5 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 2jsfA18 GLN 5 HG2 -0.00 -0.08 -0.22 -0.04 2.40 2.05 2jsfA18 GLN 5 HG3 -0.01 0.00 -0.03 -0.04 2.39 2.31 2jsfA18 GLN 5 HE21 -0.00 -0.09 -0.16 -0.04 6.97 6.67 2jsfA18 GLN 5 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2jsfA18 LEU 6 H -0.01 0.12 -0.11 -0.55 8.37 7.83 2jsfA18 LEU 6 HA -0.01 0.14 0.55 -0.75 4.35 4.28 2jsfA18 LEU 6 HB2 -0.02 -0.12 0.16 -0.04 1.64 1.62 2jsfA18 LEU 6 HB3 -0.02 0.09 -0.27 -0.04 1.64 1.40 2jsfA18 LEU 6 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 2jsfA18 LEU 6 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2jsfA18 LEU 6 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 2jsfA18 LYS 7 H -0.01 0.11 0.10 -0.55 8.42 8.06 2jsfA18 LYS 7 HA -0.01 0.06 0.40 -0.75 4.32 4.02 2jsfA18 LYS 7 HB2 -0.01 -0.07 0.18 -0.04 1.87 1.92 2jsfA18 LYS 7 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 2jsfA18 LYS 7 HG2 -0.01 0.02 0.05 -0.04 1.46 1.47 2jsfA18 LYS 7 HG3 -0.01 0.02 0.10 -0.04 1.46 1.52 2jsfA18 LYS 7 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 2jsfA18 LYS 7 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2jsfA18 LYS 7 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 2jsfA18 LYS 7 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2jsfA18 GLY 8 H -0.01 0.07 -0.07 -0.55 8.43 7.88 2jsfA18 GLY 8 HA2 -0.00 0.16 0.41 -0.51 4.01 4.06 2jsfA18 GLY 8 HA3 -0.00 -0.07 0.36 -0.51 4.01 3.78 2jsfA18 MET 9 H -0.00 0.06 0.06 -0.55 8.47 8.05 2jsfA18 MET 9 HA 0.01 -0.04 0.39 -0.75 4.52 4.14 2jsfA18 MET 9 HB2 -0.00 -0.17 -0.61 -0.04 2.15 1.33 2jsfA18 MET 9 HB3 0.01 0.15 0.10 -0.04 2.03 2.24 2jsfA18 MET 9 HG2 0.02 0.06 -0.05 -0.04 2.63 2.61 2jsfA18 MET 9 HG3 0.02 -0.04 0.06 -0.04 2.56 2.55 2jsfA18 MET 9 HE3 -0.02 0.02 -0.06 -0.04 2.10 2.01 2jsfA18 SER 10 H 0.04 0.15 0.08 -0.55 8.46 8.19 2jsfA18 SER 10 HA 0.04 0.07 0.44 -0.75 4.49 4.29 2jsfA18 SER 10 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2jsfA18 SER 10 HB3 0.01 0.28 -0.23 -0.04 3.93 3.95 2jsfA18 TYR 11 H 0.12 0.16 0.03 -0.55 8.29 8.06 2jsfA18 TYR 11 HA 0.00 0.16 0.76 -0.75 4.56 4.73 2jsfA18 TYR 11 HB2 -0.00 -0.02 -0.36 -0.04 3.06 2.64 2jsfA18 TYR 11 HB3 -0.00 -0.22 0.03 -0.04 2.98 2.75 2jsfA18 TYR 11 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.86 2jsfA18 TYR 11 HE2 0.01 -0.04 0.02 -0.04 6.85 6.80 2jsfA18 SER 12 H 0.21 0.03 0.08 -0.55 8.46 8.23 2jsfA18 SER 12 HA 0.12 0.21 0.73 -0.75 4.49 4.79 2jsfA18 SER 12 HB2 0.35 0.17 -0.18 -0.04 3.95 4.26 2jsfA18 SER 12 HB3 0.08 -0.20 0.31 -0.04 3.93 4.08 2jsfA18 MET 13 H 0.05 0.25 0.08 -0.55 8.47 8.30 2jsfA18 MET 13 HA 0.00 0.03 0.47 -0.75 4.52 4.27 2jsfA18 MET 13 HB2 0.02 0.03 -0.05 -0.04 2.15 2.12 2jsfA18 MET 13 HB3 0.03 0.30 -0.10 -0.04 2.03 2.22 2jsfA18 MET 13 HG2 0.04 0.05 -0.19 -0.04 2.63 2.49 2jsfA18 MET 13 HG3 0.05 -0.07 0.07 -0.04 2.56 2.57 2jsfA18 MET 13 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2jsfA18 CYS 14 H -0.10 0.76 0.15 -0.55 8.50 8.77 2jsfA18 CYS 14 HA -0.09 -0.11 0.38 -0.75 4.58 4.01 2jsfA18 CYS 14 HB2 -0.16 0.10 0.24 -0.04 2.97 3.10 2jsfA18 CYS 14 HB3 -2.46 -0.16 0.01 -0.04 2.97 0.32 2jsfA18 THR 15 H 0.16 0.12 0.25 -0.55 8.28 8.27 2jsfA18 THR 15 HA 0.16 0.18 0.72 -0.75 4.39 4.69 2jsfA18 THR 15 HB 0.07 0.04 -0.10 -0.04 4.32 4.29 2jsfA18 THR 15 HG23 0.09 0.02 0.04 -0.04 1.22 1.34 2jsfA18 GLY 16 H 0.37 -0.11 -0.06 -0.55 8.43 8.08 2jsfA18 GLY 16 HA2 0.10 0.13 0.43 -0.51 4.01 4.15 2jsfA18 GLY 16 HA3 0.10 -0.20 0.47 -0.51 4.01 3.87 2jsfA18 LYS 17 H 0.06 0.05 -0.49 -0.55 8.42 7.49 2jsfA18 LYS 17 HA 0.21 0.41 0.84 -0.75 4.32 5.03 2jsfA18 LYS 17 HB2 0.04 -0.03 -0.20 -0.04 1.87 1.64 2jsfA18 LYS 17 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 2jsfA18 LYS 17 HG2 0.11 0.20 0.31 -0.04 1.46 2.04 2jsfA18 LYS 17 HG3 0.05 0.05 0.13 -0.04 1.46 1.65 2jsfA18 LYS 17 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 2jsfA18 LYS 17 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2jsfA18 LYS 17 HE2 0.05 -0.16 -0.58 -0.04 2.99 2.26 2jsfA18 LYS 17 HE3 0.11 0.11 0.01 -0.04 2.99 3.18 2jsfA18 PHE 18 H 0.28 0.60 0.20 -0.55 8.34 8.86 2jsfA18 PHE 18 HA 0.12 0.07 0.99 -0.75 4.62 5.05 2jsfA18 PHE 18 HB2 0.04 0.12 -0.08 -0.04 3.15 3.18 2jsfA18 PHE 18 HB3 0.04 -0.05 -0.23 -0.04 3.06 2.78 2jsfA18 PHE 18 HD2 0.06 0.00 -0.39 -0.04 7.28 6.91 2jsfA18 PHE 18 HE2 -0.07 0.08 -0.23 -0.04 7.38 7.12 2jsfA18 PHE 18 HZ -0.35 0.07 0.01 -0.04 7.32 7.01 2jsfA18 LYS 19 H 0.06 0.62 0.21 -0.55 8.42 8.75 2jsfA18 LYS 19 HA 0.07 0.16 0.85 -0.75 4.32 4.64 2jsfA18 LYS 19 HB2 0.01 0.03 -0.04 -0.04 1.87 1.82 2jsfA18 LYS 19 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 2jsfA18 LYS 19 HG2 0.03 0.18 -0.29 -0.04 1.46 1.34 2jsfA18 LYS 19 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.43 2jsfA18 LYS 19 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2jsfA18 LYS 19 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2jsfA18 LYS 19 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2jsfA18 LYS 19 HE3 0.02 0.03 -0.23 -0.04 2.99 2.76 2jsfA18 VAL 20 H 0.07 0.18 0.09 -0.55 8.24 8.03 2jsfA18 VAL 20 HA 0.08 -0.01 0.37 -0.75 4.13 3.81 2jsfA18 VAL 20 HB 0.05 0.02 0.07 -0.04 2.12 2.22 2jsfA18 VAL 20 HG13 0.05 0.01 -0.24 -0.04 0.97 0.74 2jsfA18 VAL 20 HG23 0.06 0.02 0.00 -0.04 0.95 0.98 2jsfA18 VAL 21 H 0.05 0.66 0.73 -0.55 8.24 9.13 2jsfA18 VAL 21 HA 0.03 0.13 0.75 -0.75 4.13 4.29 2jsfA18 VAL 21 HB 0.04 0.06 -0.55 -0.04 2.12 1.62 2jsfA18 VAL 21 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2jsfA18 VAL 21 HG23 0.04 0.07 -0.41 -0.04 0.95 0.61 2jsfA18 LYS 22 H 0.04 0.51 0.32 -0.55 8.42 8.73 2jsfA18 LYS 22 HA 0.03 0.06 0.62 -0.75 4.32 4.28 2jsfA18 LYS 22 HB2 0.02 0.10 -0.14 -0.04 1.87 1.81 2jsfA18 LYS 22 HB3 0.01 -0.12 0.05 -0.04 1.79 1.70 2jsfA18 LYS 22 HG2 0.02 0.22 -0.18 -0.04 1.46 1.48 2jsfA18 LYS 22 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 2jsfA18 LYS 22 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2jsfA18 LYS 22 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.55 2jsfA18 LYS 22 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2jsfA18 LYS 22 HE3 0.02 0.02 -0.04 -0.04 2.99 2.96 2jsfA18 GLU 23 H 0.05 0.11 0.09 -0.55 8.60 8.31 2jsfA18 GLU 23 HA 0.06 -0.02 0.36 -0.75 4.29 3.94 2jsfA18 GLU 23 HB2 0.09 -0.02 0.15 -0.04 2.09 2.27 2jsfA18 GLU 23 HB3 0.13 0.09 -0.01 -0.04 1.99 2.15 2jsfA18 GLU 23 HG2 0.20 -0.06 0.14 -0.04 2.34 2.57 2jsfA18 GLU 23 HG3 0.11 -0.01 0.09 -0.04 2.34 2.49 2jsfA18 ILE 24 H 0.05 0.02 0.16 -0.55 8.25 7.93 2jsfA18 ILE 24 HA -0.19 0.21 0.47 -0.75 4.18 3.91 2jsfA18 ILE 24 HB -0.02 -0.07 0.11 -0.04 1.89 1.87 2jsfA18 ILE 24 HG12 -0.05 -0.05 -0.00 -0.04 1.49 1.35 2jsfA18 ILE 24 HG13 -0.11 0.01 -0.06 -0.04 1.21 1.01 2jsfA18 ILE 24 HG23 -1.53 -0.01 -0.23 -0.04 0.93 -0.88 2jsfA18 ILE 24 HD13 -0.16 0.01 -0.40 -0.04 0.88 0.28 2jsfA18 ALA 25 H -0.30 0.86 0.54 -0.55 8.40 8.96 2jsfA18 ALA 25 HA -0.14 0.19 0.87 -0.75 4.34 4.50 2jsfA18 ALA 25 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 2jsfA18 GLU 26 H 0.00 0.19 0.19 -0.55 8.60 8.44 2jsfA18 GLU 26 HA -0.18 0.25 1.21 -0.75 4.29 4.81 2jsfA18 GLU 26 HB2 0.16 0.10 0.08 -0.04 2.09 2.39 2jsfA18 GLU 26 HB3 0.41 0.02 -0.01 -0.04 1.99 2.37 2jsfA18 GLU 26 HG2 0.11 -0.07 0.27 -0.04 2.34 2.61 2jsfA18 GLU 26 HG3 0.17 0.03 0.03 -0.04 2.34 2.53 2jsfA18 THR 27 H -0.05 0.61 0.10 -0.55 8.28 8.39 2jsfA18 THR 27 HA -0.01 0.18 0.63 -0.75 4.39 4.44 2jsfA18 THR 27 HB -0.02 0.02 0.02 -0.04 4.32 4.31 2jsfA18 THR 27 HG23 -0.08 -0.01 -0.36 -0.04 1.22 0.73 2jsfA18 GLN 28 H 0.04 0.18 0.09 -0.55 8.47 8.23 2jsfA18 GLN 28 HA 0.05 0.19 0.57 -0.75 4.36 4.42 2jsfA18 GLN 28 HB2 0.06 0.04 0.20 -0.04 2.15 2.41 2jsfA18 GLN 28 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 2jsfA18 GLN 28 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 2jsfA18 GLN 28 HG3 0.15 0.02 -0.16 -0.04 2.39 2.36 2jsfA18 GLN 28 HE21 0.15 -0.00 -0.04 -0.04 6.97 7.04 2jsfA18 GLN 28 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2jsfA18 HIS 29 H 0.11 -0.01 -0.74 -0.55 8.41 7.22 2jsfA18 HIS 29 HA -0.01 0.26 0.80 -0.75 4.63 4.94 2jsfA18 HIS 29 HB2 -0.02 -0.13 -0.14 -0.04 3.26 2.93 2jsfA18 HIS 29 HB3 -0.02 0.03 -0.06 -0.04 3.20 3.10 2jsfA18 HIS 29 HD2 -0.01 0.05 -0.17 -0.04 6.97 6.80 2jsfA18 HIS 29 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 2jsfA18 GLY 30 H 0.05 0.16 -0.00 -0.55 8.43 8.08 2jsfA18 GLY 30 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2jsfA18 GLY 30 HA3 -0.00 0.20 0.71 -0.51 4.01 4.41 2jsfA18 THR 31 H 0.03 -0.21 -0.09 -0.55 8.28 7.47 2jsfA18 THR 31 HA -0.03 0.35 0.91 -0.75 4.39 4.87 2jsfA18 THR 31 HB -0.07 -0.04 -0.13 -0.04 4.32 4.05 2jsfA18 THR 31 HG23 -0.04 -0.01 -0.54 -0.04 1.22 0.59 2jsfA18 ILE 32 H -0.13 0.46 0.43 -0.55 8.25 8.46 2jsfA18 ILE 32 HA -0.31 0.13 1.17 -0.75 4.18 4.41 2jsfA18 ILE 32 HB -0.53 -0.08 0.00 -0.04 1.89 1.24 2jsfA18 ILE 32 HG12 -0.21 0.05 -0.25 -0.04 1.49 1.05 2jsfA18 ILE 32 HG13 -0.16 0.30 0.23 -0.04 1.21 1.54 2jsfA18 ILE 32 HG23 -1.58 -0.02 -0.08 -0.04 0.93 -0.78 2jsfA18 ILE 32 HD13 -0.18 -0.03 -0.06 -0.04 0.88 0.57 2jsfA18 VAL 33 H -0.32 0.82 0.29 -0.55 8.24 8.48 2jsfA18 VAL 33 HA -0.14 0.39 0.90 -0.75 4.13 4.53 2jsfA18 VAL 33 HB -0.13 -0.05 0.01 -0.04 2.12 1.91 2jsfA18 VAL 33 HG13 -0.07 -0.00 -0.28 -0.04 0.97 0.58 2jsfA18 VAL 33 HG23 -0.10 -0.01 -0.41 -0.04 0.95 0.39 2jsfA18 ILE 34 H -0.06 0.39 0.29 -0.55 8.25 8.32 2jsfA18 ILE 34 HA -0.04 0.26 0.90 -0.75 4.18 4.54 2jsfA18 ILE 34 HB 0.08 0.05 0.00 -0.04 1.89 1.98 2jsfA18 ILE 34 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2jsfA18 ILE 34 HG13 0.04 0.02 -0.12 -0.04 1.21 1.10 2jsfA18 ILE 34 HG23 0.16 -0.04 -0.05 -0.04 0.93 0.95 2jsfA18 ILE 34 HD13 0.05 0.01 -0.29 -0.04 0.88 0.61 2jsfA18 ARG 35 H 0.00 0.51 0.13 -0.55 8.46 8.55 2jsfA18 ARG 35 HA 0.02 0.36 0.93 -0.75 4.34 4.90 2jsfA18 ARG 35 HB2 0.00 -0.01 -0.11 -0.04 1.90 1.74 2jsfA18 ARG 35 HB3 0.00 0.06 0.08 -0.04 1.80 1.89 2jsfA18 ARG 35 HG2 0.02 -0.15 -0.21 -0.04 1.67 1.29 2jsfA18 ARG 35 HG3 0.02 0.09 -0.32 -0.04 1.67 1.42 2jsfA18 ARG 35 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.05 2jsfA18 ARG 35 HD3 0.01 0.05 -0.19 -0.04 3.22 3.06 2jsfA18 VAL 36 H 0.08 0.87 0.32 -0.55 8.24 8.96 2jsfA18 VAL 36 HA 0.08 -0.03 1.03 -0.75 4.13 4.45 2jsfA18 VAL 36 HB 0.18 0.07 -0.35 -0.04 2.12 1.97 2jsfA18 VAL 36 HG13 0.10 0.04 -0.49 -0.04 0.97 0.58 2jsfA18 VAL 36 HG23 0.34 0.00 -0.27 -0.04 0.95 0.99 2jsfA18 GLN 37 H 0.10 0.62 0.22 -0.55 8.47 8.86 2jsfA18 GLN 37 HA 0.04 0.08 0.76 -0.75 4.36 4.48 2jsfA18 GLN 37 HB2 0.02 0.02 -0.21 -0.04 2.15 1.94 2jsfA18 GLN 37 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2jsfA18 GLN 37 HG2 -0.03 0.02 -0.21 -0.04 2.40 2.15 2jsfA18 GLN 37 HG3 -0.01 0.12 -0.02 -0.04 2.39 2.44 2jsfA18 GLN 37 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2jsfA18 GLN 37 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2jsfA18 TYR 38 H 0.05 0.13 -0.18 -0.55 8.29 7.74 2jsfA18 TYR 38 HA -0.98 0.03 0.42 -0.75 4.56 3.27 2jsfA18 TYR 38 HB2 -0.22 0.02 -0.00 -0.04 3.06 2.82 2jsfA18 TYR 38 HB3 -0.18 -0.07 -0.14 -0.04 2.98 2.55 2jsfA18 TYR 38 HD2 -0.54 0.02 0.06 -0.04 7.15 6.65 2jsfA18 TYR 38 HE2 -0.12 -0.02 -0.11 -0.04 6.85 6.55 2jsfA18 GLU 39 H -0.29 0.74 0.49 -0.55 8.60 8.99 2jsfA18 GLU 39 HA -0.24 0.22 0.84 -0.75 4.29 4.36 2jsfA18 GLU 39 HB2 -0.08 -0.00 -0.57 -0.04 2.09 1.40 2jsfA18 GLU 39 HB3 -0.07 -0.05 0.10 -0.04 1.99 1.92 2jsfA18 GLU 39 HG2 -0.09 0.08 -0.08 -0.04 2.34 2.21 2jsfA18 GLU 39 HG3 -0.05 -0.03 -0.16 -0.04 2.34 2.06 2jsfA18 GLY 40 H -1.44 0.13 -0.27 -0.55 8.43 6.30 2jsfA18 GLY 40 HA2 -0.16 0.31 0.96 -0.51 4.01 4.60 2jsfA18 GLY 40 HA3 -0.06 -0.19 0.43 -0.51 4.01 3.68 2jsfA18 ASP 41 H -0.02 0.13 0.07 -0.55 8.40 8.04 2jsfA18 ASP 41 HA -0.18 0.18 0.88 -0.75 4.63 4.75 2jsfA18 ASP 41 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 2jsfA18 ASP 41 HB3 -0.09 0.08 -0.13 -0.04 2.70 2.52 2jsfA18 GLY 42 H 0.07 0.06 0.01 -0.55 8.43 8.03 2jsfA18 GLY 42 HA2 0.09 0.21 0.63 -0.51 4.01 4.43 2jsfA18 GLY 42 HA3 0.18 -0.04 0.22 -0.51 4.01 3.87 2jsfA18 SER 43 H 0.05 -0.10 0.01 -0.55 8.46 7.87 2jsfA18 SER 43 HA 0.02 -0.05 0.11 -0.75 4.49 3.81 2jsfA18 SER 43 HB2 0.03 -0.10 -0.39 -0.04 3.95 3.46 2jsfA18 SER 43 HB3 0.04 0.21 -0.08 -0.04 3.93 4.06 2jsfA18 PRO 44 HA -0.25 0.34 0.51 -0.51 4.44 4.53 2jsfA18 PRO 44 HB2 -0.72 0.00 0.22 -0.04 2.28 1.74 2jsfA18 PRO 44 HB3 -0.59 0.02 0.16 -0.04 2.02 1.57 2jsfA18 PRO 44 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 2jsfA18 PRO 44 HG3 -0.07 0.09 0.22 -0.04 2.03 2.24 2jsfA18 PRO 44 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2jsfA18 PRO 44 HD3 -0.02 0.17 0.15 -0.04 3.65 3.92 2jsfA18 CYS 45 H -0.17 0.16 0.37 -0.55 8.50 8.32 2jsfA18 CYS 45 HA -0.10 0.05 0.77 -0.75 4.58 4.54 2jsfA18 CYS 45 HB2 -0.03 -0.32 -0.01 -0.04 2.97 2.57 2jsfA18 CYS 45 HB3 0.02 0.29 -0.21 -0.04 2.97 3.02 2jsfA18 LYS 46 H -0.02 0.04 -0.23 -0.55 8.42 7.66 2jsfA18 LYS 46 HA -0.05 0.38 0.79 -0.75 4.32 4.70 2jsfA18 LYS 46 HB2 0.00 0.01 0.03 -0.04 1.87 1.88 2jsfA18 LYS 46 HB3 -0.02 0.06 0.03 -0.04 1.79 1.83 2jsfA18 LYS 46 HG2 -0.01 0.38 0.06 -0.04 1.46 1.85 2jsfA18 LYS 46 HG3 0.03 -0.32 -0.05 -0.04 1.46 1.09 2jsfA18 LYS 46 HD2 0.03 -0.10 0.03 -0.04 1.69 1.61 2jsfA18 LYS 46 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.68 2jsfA18 LYS 46 HE2 -0.01 0.39 0.06 -0.04 2.99 3.39 2jsfA18 LYS 46 HE3 0.02 -0.21 -0.12 -0.04 2.99 2.64 2jsfA18 ILE 47 H -0.04 0.74 -0.11 -0.55 8.25 8.29 2jsfA18 ILE 47 HA 0.06 0.14 0.81 -0.75 4.18 4.44 2jsfA18 ILE 47 HB -0.04 -0.01 -0.03 -0.04 1.89 1.77 2jsfA18 ILE 47 HG12 -0.01 0.19 -0.96 -0.04 1.49 0.67 2jsfA18 ILE 47 HG13 0.04 -0.06 -0.45 -0.04 1.21 0.70 2jsfA18 ILE 47 HG23 -0.18 -0.00 -0.16 -0.04 0.93 0.55 2jsfA18 ILE 47 HD13 0.21 -0.01 -0.27 -0.04 0.88 0.77 2jsfA18 PRO 48 HA -0.05 0.05 0.37 -0.51 4.44 4.30 2jsfA18 PRO 48 HB2 -0.23 -0.03 0.07 -0.04 2.28 2.05 2jsfA18 PRO 48 HB3 -0.06 0.07 -0.06 -0.04 2.02 1.92 2jsfA18 PRO 48 HG2 0.04 -0.11 -0.01 -0.04 2.03 1.91 2jsfA18 PRO 48 HG3 0.00 0.03 -0.08 -0.04 2.03 1.94 2jsfA18 PRO 48 HD2 -0.81 -0.09 0.18 -0.04 3.68 2.92 2jsfA18 PRO 48 HD3 0.04 0.33 0.29 -0.04 3.65 4.27 2jsfA18 PHE 49 H 0.03 0.22 0.23 -0.55 8.34 8.27 2jsfA18 PHE 49 HA -0.15 0.42 0.75 -0.75 4.62 4.88 2jsfA18 PHE 49 HB2 -0.13 0.08 -0.40 -0.04 3.15 2.66 2jsfA18 PHE 49 HB3 -0.08 -0.07 -0.05 -0.04 3.06 2.81 2jsfA18 PHE 49 HD2 -0.11 0.02 -0.10 -0.04 7.28 7.04 2jsfA18 PHE 49 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.10 2jsfA18 PHE 49 HZ -0.09 -0.01 -0.12 -0.04 7.32 7.05 2jsfA18 GLU 50 H -0.72 0.35 0.12 -0.55 8.60 7.80 2jsfA18 GLU 50 HA 0.03 0.04 0.49 -0.75 4.29 4.10 2jsfA18 GLU 50 HB2 -0.04 0.19 -0.03 -0.04 2.09 2.17 2jsfA18 GLU 50 HB3 -0.13 -0.03 -0.10 -0.04 1.99 1.69 2jsfA18 GLU 50 HG2 -0.04 0.13 0.01 -0.04 2.34 2.40 2jsfA18 GLU 50 HG3 -0.03 -0.11 -0.27 -0.04 2.34 1.88 2jsfA18 ILE 51 H 0.07 0.22 0.07 -0.55 8.25 8.06 2jsfA18 ILE 51 HA -0.01 0.27 0.78 -0.75 4.18 4.46 2jsfA18 ILE 51 HB 0.10 0.17 0.21 -0.04 1.89 2.33 2jsfA18 ILE 51 HG12 0.13 -0.02 -0.13 -0.04 1.49 1.42 2jsfA18 ILE 51 HG13 0.30 -0.10 -0.10 -0.04 1.21 1.27 2jsfA18 ILE 51 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2jsfA18 ILE 51 HD13 0.23 0.00 -0.15 -0.04 0.88 0.92 2jsfA18 MET 52 H 0.06 0.34 0.06 -0.55 8.47 8.38 2jsfA18 MET 52 HA 0.10 0.18 0.71 -0.75 4.52 4.75 2jsfA18 MET 52 HB2 0.04 0.02 -0.39 -0.04 2.15 1.78 2jsfA18 MET 52 HB3 0.03 -0.11 -0.03 -0.04 2.03 1.88 2jsfA18 MET 52 HG2 0.08 0.10 0.13 -0.04 2.63 2.91 2jsfA18 MET 52 HG3 0.05 -0.10 0.06 -0.04 2.56 2.54 2jsfA18 MET 52 HE3 0.07 0.00 -0.08 -0.04 2.10 2.06 2jsfA18 ASP 53 H 0.02 0.30 -0.03 -0.55 8.40 8.14 2jsfA18 ASP 53 HA -0.16 0.05 0.34 -0.75 4.63 4.10 2jsfA18 ASP 53 HB2 0.02 0.12 -0.72 -0.04 2.71 2.08 2jsfA18 ASP 53 HB3 -0.08 -0.17 -0.01 -0.04 2.70 2.40 2jsfA18 LEU 54 H -0.21 0.11 0.06 -0.55 8.37 7.78 2jsfA18 LEU 54 HA -0.15 0.09 0.37 -0.75 4.35 3.90 2jsfA18 LEU 54 HB2 -0.14 -0.04 0.17 -0.04 1.64 1.59 2jsfA18 LEU 54 HB3 -0.08 0.01 0.06 -0.04 1.64 1.59 2jsfA18 LEU 54 HG -0.14 0.01 0.03 -0.04 1.64 1.49 2jsfA18 LEU 54 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 2jsfA18 LEU 54 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 2jsfA18 GLU 55 H -0.06 -0.02 -0.08 -0.55 8.60 7.89 2jsfA18 GLU 55 HA -0.04 0.22 0.78 -0.75 4.29 4.50 2jsfA18 GLU 55 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.13 2jsfA18 GLU 55 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 2jsfA18 GLU 55 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 2jsfA18 GLU 55 HG3 -0.04 -0.10 -0.24 -0.04 2.34 1.92 2jsfA18 LYS 56 H -0.01 0.16 0.11 -0.55 8.42 8.12 2jsfA18 LYS 56 HA 0.01 0.03 0.28 -0.75 4.32 3.88 2jsfA18 LYS 56 HB2 -0.01 -0.09 -0.61 -0.04 1.87 1.13 2jsfA18 LYS 56 HB3 0.01 -0.03 -0.12 -0.04 1.79 1.61 2jsfA18 LYS 56 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 2jsfA18 LYS 56 HG3 -0.01 0.05 0.26 -0.04 1.46 1.71 2jsfA18 LYS 56 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 2jsfA18 LYS 56 HD3 -0.01 -0.11 -0.14 -0.04 1.68 1.38 2jsfA18 LYS 56 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2jsfA18 LYS 56 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jsfA18 ARG 57 H 0.04 0.28 0.01 -0.55 8.46 8.24 2jsfA18 ARG 57 HA 0.05 -0.03 0.41 -0.75 4.34 4.01 2jsfA18 ARG 57 HB2 0.03 -0.07 -0.74 -0.04 1.90 1.08 2jsfA18 ARG 57 HB3 0.06 0.02 -0.03 -0.04 1.80 1.81 2jsfA18 ARG 57 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2jsfA18 ARG 57 HG3 0.03 -0.03 0.20 -0.04 1.67 1.83 2jsfA18 ARG 57 HD2 0.01 0.01 0.12 -0.04 3.22 3.32 2jsfA18 ARG 57 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 2jsfA18 HIS 58 H 0.09 0.06 0.08 -0.55 8.41 8.09 2jsfA18 HIS 58 HA 0.01 -0.03 0.40 -0.75 4.63 4.26 2jsfA18 HIS 58 HB2 0.02 -0.10 -0.31 -0.04 3.26 2.83 2jsfA18 HIS 58 HB3 0.02 0.25 0.10 -0.04 3.20 3.53 2jsfA18 HIS 58 HD2 0.03 0.08 -0.11 -0.04 6.97 6.93 2jsfA18 HIS 58 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 2jsfA18 VAL 59 H -0.58 0.08 0.15 -0.55 8.24 7.34 2jsfA18 VAL 59 HA -0.03 0.11 0.70 -0.75 4.13 4.15 2jsfA18 VAL 59 HB -0.06 0.07 0.06 -0.04 2.12 2.15 2jsfA18 VAL 59 HG13 -0.10 -0.03 -0.02 -0.04 0.97 0.78 2jsfA18 VAL 59 HG23 -0.23 -0.01 0.16 -0.04 0.95 0.83 2jsfA18 LEU 60 H 0.04 0.27 0.28 -0.55 8.37 8.41 2jsfA18 LEU 60 HA 0.08 0.08 0.80 -0.75 4.35 4.55 2jsfA18 LEU 60 HB2 0.11 0.08 0.04 -0.04 1.64 1.83 2jsfA18 LEU 60 HB3 0.11 -0.05 0.09 -0.04 1.64 1.75 2jsfA18 LEU 60 HG 0.28 0.11 -0.63 -0.04 1.64 1.36 2jsfA18 LEU 60 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 2jsfA18 LEU 60 HD23 0.14 -0.02 0.12 -0.04 0.89 1.09 2jsfA18 GLY 61 H 0.07 0.05 0.18 -0.55 8.43 8.18 2jsfA18 GLY 61 HA2 0.06 0.20 0.48 -0.51 4.01 4.24 2jsfA18 GLY 61 HA3 0.07 0.04 0.60 -0.51 4.01 4.22 2jsfA18 ARG 62 H 0.03 0.59 0.28 -0.55 8.46 8.81 2jsfA18 ARG 62 HA 0.01 0.22 0.85 -0.75 4.34 4.66 2jsfA18 ARG 62 HB2 0.02 0.10 -0.06 -0.04 1.90 1.91 2jsfA18 ARG 62 HB3 -0.01 -0.11 -0.04 -0.04 1.80 1.60 2jsfA18 ARG 62 HG2 0.00 0.06 0.13 -0.04 1.67 1.82 2jsfA18 ARG 62 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 2jsfA18 ARG 62 HD2 -0.02 -0.07 -0.13 -0.04 3.22 2.96 2jsfA18 ARG 62 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2jsfA18 LEU 63 H -0.04 0.28 0.13 -0.55 8.37 8.19 2jsfA18 LEU 63 HA -0.19 0.15 1.10 -0.75 4.35 4.64 2jsfA18 LEU 63 HB2 -0.10 0.06 -0.03 -0.04 1.64 1.53 2jsfA18 LEU 63 HB3 -0.14 -0.04 0.15 -0.04 1.64 1.57 2jsfA18 LEU 63 HG -0.41 -0.06 -0.11 -0.04 1.64 1.02 2jsfA18 LEU 63 HD13 -0.42 0.04 -0.33 -0.04 0.93 0.18 2jsfA18 LEU 63 HD23 -0.89 0.04 -0.13 -0.04 0.89 -0.13 2jsfA18 ILE 64 H -0.14 0.67 0.39 -0.55 8.25 8.62 2jsfA18 ILE 64 HA -0.07 0.08 0.48 -0.75 4.18 3.92 2jsfA18 ILE 64 HB -0.11 -0.02 0.10 -0.04 1.89 1.83 2jsfA18 ILE 64 HG12 -0.09 0.02 -0.31 -0.04 1.49 1.07 2jsfA18 ILE 64 HG13 -0.06 -0.03 -0.15 -0.04 1.21 0.93 2jsfA18 ILE 64 HG23 -0.08 -0.00 -0.00 -0.04 0.93 0.80 2jsfA18 ILE 64 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 2jsfA18 THR 65 H -0.19 0.27 -0.10 -0.55 8.28 7.72 2jsfA18 THR 65 HA -0.10 0.23 0.72 -0.75 4.39 4.49 2jsfA18 THR 65 HB -0.18 -0.28 0.20 -0.04 4.32 4.01 2jsfA18 THR 65 HG23 -0.17 0.06 0.12 -0.04 1.22 1.20 2jsfA18 VAL 66 H -0.12 0.29 -0.79 -0.55 8.24 7.06 2jsfA18 VAL 66 HA -0.13 -0.12 0.27 -0.75 4.13 3.40 2jsfA18 VAL 66 HB -0.06 -0.01 -0.04 -0.04 2.12 1.97 2jsfA18 VAL 66 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2jsfA18 VAL 66 HG23 -0.06 0.01 0.11 -0.04 0.95 0.98 2jsfA18 ASN 67 H -0.13 -0.04 0.06 -0.55 8.53 7.88 2jsfA18 ASN 67 HA -0.06 0.37 0.49 -0.75 4.76 4.80 2jsfA18 ASN 67 HB2 -0.03 -0.12 -0.15 -0.04 2.88 2.54 2jsfA18 ASN 67 HB3 -0.03 0.10 0.12 -0.04 2.79 2.94 2jsfA18 ASN 67 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 2jsfA18 ASN 67 HD22 -0.00 -0.04 -0.08 -0.04 7.74 7.57 2jsfA18 PRO 68 HA -0.06 0.12 0.32 -0.51 4.44 4.31 2jsfA18 PRO 68 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 2jsfA18 PRO 68 HB3 -0.07 0.04 0.15 -0.04 2.02 2.10 2jsfA18 PRO 68 HG2 -0.06 -0.03 -0.10 -0.04 2.03 1.80 2jsfA18 PRO 68 HG3 -0.15 -0.06 -0.03 -0.04 2.03 1.74 2jsfA18 PRO 68 HD2 -0.12 0.17 0.13 -0.04 3.68 3.82 2jsfA18 PRO 68 HD3 -0.22 0.14 -0.12 -0.04 3.65 3.42 2jsfA18 ILE 69 H -0.04 0.16 0.17 -0.55 8.25 8.00 2jsfA18 ILE 69 HA -0.07 0.25 1.04 -0.75 4.18 4.64 2jsfA18 ILE 69 HB -0.05 -0.08 -0.00 -0.04 1.89 1.72 2jsfA18 ILE 69 HG12 -0.04 0.41 -0.57 -0.04 1.49 1.26 2jsfA18 ILE 69 HG13 -0.02 -0.02 -0.23 -0.04 1.21 0.91 2jsfA18 ILE 69 HG23 -0.19 -0.00 -0.27 -0.04 0.93 0.43 2jsfA18 ILE 69 HD13 -0.01 -0.07 -0.34 -0.04 0.88 0.42 2jsfA18 VAL 70 H -0.10 0.56 0.27 -0.55 8.24 8.42 2jsfA18 VAL 70 HA -0.01 0.23 0.77 -0.75 4.13 4.36 2jsfA18 VAL 70 HB 0.05 0.02 0.03 -0.04 2.12 2.17 2jsfA18 VAL 70 HG13 0.11 -0.02 0.08 -0.04 0.97 1.10 2jsfA18 VAL 70 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 2jsfA18 THR 71 H -0.01 0.07 0.21 -0.55 8.28 8.00 2jsfA18 THR 71 HA -0.09 0.25 0.92 -0.75 4.39 4.72 2jsfA18 THR 71 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 2jsfA18 THR 71 HG23 -0.02 0.02 0.08 -0.04 1.22 1.26 2jsfA18 GLU 72 H 0.01 -0.13 0.16 -0.55 8.60 8.09 2jsfA18 GLU 72 HA -0.01 0.30 0.81 -0.75 4.29 4.64 2jsfA18 GLU 72 HB2 -0.01 -0.12 0.06 -0.04 2.09 1.98 2jsfA18 GLU 72 HB3 -0.02 0.10 0.18 -0.04 1.99 2.21 2jsfA18 GLU 72 HG2 -0.01 0.37 -0.37 -0.04 2.34 2.29 2jsfA18 GLU 72 HG3 -0.01 -0.11 -0.32 -0.04 2.34 1.86 2jsfA18 LYS 73 H 0.07 0.06 -0.07 -0.55 8.42 7.93 2jsfA18 LYS 73 HA -0.02 -0.04 0.29 -0.75 4.32 3.80 2jsfA18 LYS 73 HB2 -0.09 -0.18 -0.40 -0.04 1.87 1.16 2jsfA18 LYS 73 HB3 -0.14 0.29 0.27 -0.04 1.79 2.17 2jsfA18 LYS 73 HG2 -0.85 -0.10 0.12 -0.04 1.46 0.60 2jsfA18 LYS 73 HG3 -0.36 -0.37 0.09 -0.04 1.46 0.78 2jsfA18 LYS 73 HD2 -0.23 -0.04 0.17 -0.04 1.69 1.54 2jsfA18 LYS 73 HD3 -0.18 -0.02 0.05 -0.04 1.68 1.49 2jsfA18 LYS 73 HE2 -0.35 0.06 0.16 -0.04 2.99 2.81 2jsfA18 LYS 73 HE3 -0.35 0.05 0.00 -0.04 2.99 2.64 2jsfA18 ASP 74 H -0.02 -0.23 -0.76 -0.55 8.40 6.84 2jsfA18 ASP 74 HA -0.06 0.33 0.76 -0.75 4.63 4.91 2jsfA18 ASP 74 HB2 -0.07 0.08 -0.22 -0.04 2.71 2.46 2jsfA18 ASP 74 HB3 -0.03 -0.04 -0.07 -0.04 2.70 2.52 2jsfA18 SER 75 H 0.01 -0.32 0.03 -0.55 8.46 7.64 2jsfA18 SER 75 HA 0.00 0.19 0.52 -0.75 4.49 4.46 2jsfA18 SER 75 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 2jsfA18 SER 75 HB3 0.01 -0.29 0.27 -0.04 3.93 3.88 2jsfA18 PRO 76 HA 0.03 0.20 0.59 -0.51 4.44 4.75 2jsfA18 PRO 76 HB2 0.01 -0.06 0.05 -0.04 2.28 2.25 2jsfA18 PRO 76 HB3 0.02 0.05 0.01 -0.04 2.02 2.05 2jsfA18 PRO 76 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2jsfA18 PRO 76 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2jsfA18 PRO 76 HD2 0.00 0.00 0.26 -0.04 3.68 3.90 2jsfA18 PRO 76 HD3 0.00 0.46 0.45 -0.04 3.65 4.52 2jsfA18 VAL 77 H 0.07 0.45 0.27 -0.55 8.24 8.49 2jsfA18 VAL 77 HA 0.02 0.16 0.90 -0.75 4.13 4.46 2jsfA18 VAL 77 HB 0.13 -0.09 -0.04 -0.04 2.12 2.08 2jsfA18 VAL 77 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 2jsfA18 VAL 77 HG23 0.04 0.01 -0.24 -0.04 0.95 0.73 2jsfA18 ASN 78 H -0.01 0.17 0.16 -0.55 8.53 8.31 2jsfA18 ASN 78 HA -0.00 0.38 0.81 -0.75 4.76 5.18 2jsfA18 ASN 78 HB2 -0.04 -0.02 0.05 -0.04 2.88 2.83 2jsfA18 ASN 78 HB3 -0.04 -0.03 -0.15 -0.04 2.79 2.53 2jsfA18 ASN 78 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.95 2jsfA18 ASN 78 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 2jsfA18 ILE 79 H -0.03 0.44 0.32 -0.55 8.25 8.43 2jsfA18 ILE 79 HA -0.16 0.19 1.02 -0.75 4.18 4.48 2jsfA18 ILE 79 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 2jsfA18 ILE 79 HG12 -0.06 0.06 -0.45 -0.04 1.49 1.01 2jsfA18 ILE 79 HG13 0.04 0.14 -0.21 -0.04 1.21 1.14 2jsfA18 ILE 79 HG23 -0.93 0.00 -0.16 -0.04 0.93 -0.20 2jsfA18 ILE 79 HD13 0.14 0.01 -0.15 -0.04 0.88 0.83 2jsfA18 GLU 80 H -0.18 0.19 0.11 -0.55 8.60 8.17 2jsfA18 GLU 80 HA -0.15 0.48 0.84 -0.75 4.29 4.71 2jsfA18 GLU 80 HB2 -0.11 0.03 -0.03 -0.04 2.09 1.94 2jsfA18 GLU 80 HB3 -0.13 -0.07 0.15 -0.04 1.99 1.90 2jsfA18 GLU 80 HG2 -0.09 -0.02 -0.09 -0.04 2.34 2.10 2jsfA18 GLU 80 HG3 -0.10 0.05 -0.19 -0.04 2.34 2.06 2jsfA18 ALA 81 H -0.15 0.70 0.44 -0.55 8.40 8.85 2jsfA18 ALA 81 HA -0.15 -0.06 1.19 -0.75 4.34 4.57 2jsfA18 ALA 81 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.27 2jsfA18 GLU 82 H -0.03 0.58 0.17 -0.55 8.60 8.77 2jsfA18 GLU 82 HA -0.01 0.26 0.92 -0.75 4.29 4.71 2jsfA18 GLU 82 HB2 0.00 -0.06 -0.08 -0.04 2.09 1.91 2jsfA18 GLU 82 HB3 0.00 -0.15 0.17 -0.04 1.99 1.97 2jsfA18 GLU 82 HG2 0.02 -0.09 -0.06 -0.04 2.34 2.17 2jsfA18 GLU 82 HG3 0.01 0.32 -0.09 -0.04 2.34 2.54 2jsfA18 PRO 83 HA 0.06 0.01 0.38 -0.51 4.44 4.38 2jsfA18 PRO 83 HB2 0.06 0.05 -0.18 -0.04 2.28 2.17 2jsfA18 PRO 83 HB3 0.07 -0.03 0.00 -0.04 2.02 2.03 2jsfA18 PRO 83 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 2jsfA18 PRO 83 HG3 0.09 -0.01 -0.05 -0.04 2.03 2.02 2jsfA18 PRO 83 HD2 -0.01 0.37 0.47 -0.04 3.68 4.48 2jsfA18 PRO 83 HD3 -0.03 0.18 0.15 -0.04 3.65 3.92 2jsfA18 PRO 84 HA 0.10 0.06 0.48 -0.51 4.44 4.57 2jsfA18 PRO 84 HB2 0.15 0.09 0.12 -0.04 2.28 2.60 2jsfA18 PRO 84 HB3 0.11 -0.16 0.22 -0.04 2.02 2.15 2jsfA18 PRO 84 HG2 0.10 0.08 0.11 -0.04 2.03 2.28 2jsfA18 PRO 84 HG3 0.10 0.10 0.00 -0.04 2.03 2.19 2jsfA18 PRO 84 HD2 0.07 0.09 0.13 -0.04 3.68 3.93 2jsfA18 PRO 84 HD3 0.08 0.11 0.18 -0.04 3.65 3.97 2jsfA18 PHE 85 H 0.16 0.21 0.04 -0.55 8.34 8.19 2jsfA18 PHE 85 HA 0.05 0.20 0.43 -0.75 4.62 4.55 2jsfA18 PHE 85 HB2 0.04 0.04 -0.63 -0.04 3.15 2.55 2jsfA18 PHE 85 HB3 0.03 -0.09 -0.11 -0.04 3.06 2.85 2jsfA18 PHE 85 HD2 0.03 -0.06 0.12 -0.04 7.28 7.33 2jsfA18 PHE 85 HE2 0.02 0.01 0.16 -0.04 7.38 7.53 2jsfA18 PHE 85 HZ 0.02 -0.06 0.10 -0.04 7.32 7.33 2jsfA18 GLY 86 H 0.28 0.57 -0.07 -0.55 8.43 8.65 2jsfA18 GLY 86 HA2 0.20 -0.11 0.14 -0.51 4.01 3.73 2jsfA18 GLY 86 HA3 0.18 0.11 0.43 -0.51 4.01 4.22 2jsfA18 ASP 87 H 0.09 0.07 0.12 -0.55 8.40 8.13 2jsfA18 ASP 87 HA -0.22 -0.02 0.33 -0.75 4.63 3.97 2jsfA18 ASP 87 HB2 0.04 -0.06 0.11 -0.04 2.71 2.76 2jsfA18 ASP 87 HB3 -0.06 0.05 0.07 -0.04 2.70 2.72 2jsfA18 SER 88 H -0.34 0.31 0.16 -0.55 8.46 8.04 2jsfA18 SER 88 HA -0.14 0.21 0.79 -0.75 4.49 4.59 2jsfA18 SER 88 HB2 0.01 0.17 0.05 -0.04 3.95 4.15 2jsfA18 SER 88 HB3 0.02 -0.07 -0.07 -0.04 3.93 3.77 2jsfA18 TYR 89 H 0.09 0.25 -0.09 -0.55 8.29 7.99 2jsfA18 TYR 89 HA -0.03 0.18 0.57 -0.75 4.56 4.53 2jsfA18 TYR 89 HB2 -0.04 0.02 0.01 -0.04 3.06 3.00 2jsfA18 TYR 89 HB3 -0.05 0.01 -0.19 -0.04 2.98 2.72 2jsfA18 TYR 89 HD2 -0.03 0.09 -0.18 -0.04 7.15 6.99 2jsfA18 TYR 89 HE2 -0.03 0.06 -0.09 -0.04 6.85 6.76 2jsfA18 ILE 90 H 0.00 1.05 0.36 -0.55 8.25 9.11 2jsfA18 ILE 90 HA -0.19 0.01 0.41 -0.75 4.18 3.66 2jsfA18 ILE 90 HB -0.04 0.02 0.21 -0.04 1.89 2.04 2jsfA18 ILE 90 HG12 0.11 -0.02 -0.07 -0.04 1.49 1.47 2jsfA18 ILE 90 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.09 2jsfA18 ILE 90 HG23 -0.29 -0.01 -0.21 -0.04 0.93 0.39 2jsfA18 ILE 90 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 2jsfA18 ILE 91 H -0.39 0.40 0.20 -0.55 8.25 7.90 2jsfA18 ILE 91 HA -0.20 0.23 0.70 -0.75 4.18 4.15 2jsfA18 ILE 91 HB -0.24 -0.01 0.27 -0.04 1.89 1.87 2jsfA18 ILE 91 HG12 -0.08 0.01 0.02 -0.04 1.49 1.39 2jsfA18 ILE 91 HG13 -0.08 -0.00 -0.01 -0.04 1.21 1.07 2jsfA18 ILE 91 HG23 -0.14 0.03 -0.18 -0.04 0.93 0.60 2jsfA18 ILE 91 HD13 -0.06 0.05 0.06 -0.04 0.88 0.89 2jsfA18 ILE 92 H -0.20 0.52 0.09 -0.55 8.25 8.10 2jsfA18 ILE 92 HA -0.38 0.36 0.84 -0.75 4.18 4.25 2jsfA18 ILE 92 HB -0.14 -0.08 -0.11 -0.04 1.89 1.52 2jsfA18 ILE 92 HG12 0.01 0.08 -0.09 -0.04 1.49 1.45 2jsfA18 ILE 92 HG13 -0.40 0.05 -0.58 -0.04 1.21 0.24 2jsfA18 ILE 92 HG23 -0.32 -0.02 -0.27 -0.04 0.93 0.28 2jsfA18 ILE 92 HD13 0.05 -0.02 -0.23 -0.04 0.88 0.64 2jsfA18 GLY 93 H -0.64 0.52 0.03 -0.55 8.43 7.80 2jsfA18 GLY 93 HA2 -0.33 0.07 0.21 -0.51 4.01 3.45 2jsfA18 GLY 93 HA3 0.03 0.14 0.49 -0.51 4.01 4.16 2jsfA18 VAL 94 H 0.12 0.28 -0.16 -0.55 8.24 7.93 2jsfA18 VAL 94 HA -0.01 0.20 0.81 -0.75 4.13 4.37 2jsfA18 VAL 94 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 2jsfA18 VAL 94 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 2jsfA18 VAL 94 HG23 0.11 -0.04 0.02 -0.04 0.95 0.99 2jsfA18 GLU 95 H 0.00 0.15 0.11 -0.55 8.60 8.31 2jsfA18 GLU 95 HA 0.00 0.06 0.36 -0.75 4.29 3.96 2jsfA18 GLU 95 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 2jsfA18 GLU 95 HB3 0.01 0.03 0.01 -0.04 1.99 1.99 2jsfA18 GLU 95 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2jsfA18 GLU 95 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2jsfA18 PRO 96 HA 0.02 -0.03 0.37 -0.51 4.44 4.29 2jsfA18 PRO 96 HB2 0.06 0.25 0.06 -0.04 2.28 2.60 2jsfA18 PRO 96 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 2jsfA18 PRO 96 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 2jsfA18 PRO 96 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 2jsfA18 PRO 96 HD2 0.03 -0.10 -0.37 -0.04 3.68 3.19 2jsfA18 PRO 96 HD3 0.02 0.06 0.07 -0.04 3.65 3.76 2jsfA18 GLY 97 H 0.06 0.73 -0.29 -0.55 8.43 8.39 2jsfA18 GLY 97 HA2 0.06 0.07 0.57 -0.51 4.01 4.19 2jsfA18 GLY 97 HA3 0.09 -0.07 0.48 -0.51 4.01 4.00 2jsfA18 GLN 98 H 0.04 0.29 0.03 -0.55 8.47 8.28 2jsfA18 GLN 98 HA 0.07 0.04 0.88 -0.75 4.36 4.59 2jsfA18 GLN 98 HB2 -0.03 -0.10 -1.10 -0.04 2.15 0.88 2jsfA18 GLN 98 HB3 0.00 -0.04 -0.78 -0.04 2.02 1.16 2jsfA18 GLN 98 HG2 -0.04 -0.01 -0.51 -0.04 2.40 1.80 2jsfA18 GLN 98 HG3 -0.09 -0.03 -0.22 -0.04 2.39 2.01 2jsfA18 GLN 98 HE21 -0.03 -0.16 -0.28 -0.04 6.97 6.45 2jsfA18 GLN 98 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 2jsfA18 LEU 99 H -0.03 0.79 0.36 -0.55 8.37 8.94 2jsfA18 LEU 99 HA 0.02 0.17 0.73 -0.75 4.35 4.52 2jsfA18 LEU 99 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 2jsfA18 LEU 99 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2jsfA18 LEU 99 HG 0.12 0.16 -0.08 -0.04 1.64 1.80 2jsfA18 LEU 99 HD13 0.14 -0.15 -0.34 -0.04 0.93 0.54 2jsfA18 LEU 99 HD23 0.05 -0.01 0.09 -0.04 0.89 0.98 2jsfA18 LYS 100 H 0.00 0.18 0.15 -0.55 8.42 8.20 2jsfA18 LYS 100 HA -0.05 0.24 0.63 -0.75 4.32 4.38 2jsfA18 LYS 100 HB2 -0.01 -0.01 -0.25 -0.04 1.87 1.56 2jsfA18 LYS 100 HB3 0.02 -0.07 -0.13 -0.04 1.79 1.57 2jsfA18 LYS 100 HG2 -0.00 -0.09 -0.15 -0.04 1.46 1.18 2jsfA18 LYS 100 HG3 -0.05 0.15 0.03 -0.04 1.46 1.55 2jsfA18 LYS 100 HD2 -0.06 0.12 -0.03 -0.04 1.69 1.69 2jsfA18 LYS 100 HD3 -0.03 0.05 -0.19 -0.04 1.68 1.47 2jsfA18 LYS 100 HE2 -0.01 -0.06 -0.10 -0.04 2.99 2.78 2jsfA18 LYS 100 HE3 -0.06 -0.06 -0.08 -0.04 2.99 2.74 2jsfA18 LEU 101 H -0.00 0.41 -0.03 -0.55 8.37 8.20 2jsfA18 LEU 101 HA 0.06 0.13 0.86 -0.75 4.35 4.65 2jsfA18 LEU 101 HB2 -0.00 0.01 0.15 -0.04 1.64 1.76 2jsfA18 LEU 101 HB3 0.08 -0.02 0.03 -0.04 1.64 1.68 2jsfA18 LEU 101 HG 0.03 0.25 -0.24 -0.04 1.64 1.64 2jsfA18 LEU 101 HD13 -0.03 0.05 -0.27 -0.04 0.93 0.64 2jsfA18 LEU 101 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 2jsfA18 ASN 102 H 0.05 0.17 0.09 -0.55 8.53 8.30 2jsfA18 ASN 102 HA -0.23 0.20 0.60 -0.75 4.76 4.58 2jsfA18 ASN 102 HB2 -0.41 -0.02 -0.09 -0.04 2.88 2.32 2jsfA18 ASN 102 HB3 0.10 0.00 -0.03 -0.04 2.79 2.82 2jsfA18 ASN 102 HD21 -0.46 -0.03 -0.08 -0.04 7.03 6.42 2jsfA18 ASN 102 HD22 -0.08 0.02 0.06 -0.04 7.74 7.69 2jsfA18 TRP 103 H -0.09 1.01 0.41 -0.55 7.97 8.75 2jsfA18 TRP 103 HA -0.17 0.13 0.91 -0.75 4.62 4.73 2jsfA18 TRP 103 HB2 -0.08 -0.02 -0.09 -0.04 3.23 3.00 2jsfA18 TRP 103 HB3 -0.11 0.01 0.09 -0.04 3.23 3.18 2jsfA18 TRP 103 HD1 -0.04 -0.00 -0.29 -0.04 7.22 6.85 2jsfA18 TRP 103 HE1 -0.00 -0.00 -0.10 -0.04 10.20 10.06 2jsfA18 TRP 103 HE3 -0.03 -0.03 -0.07 -0.04 7.59 7.42 2jsfA18 TRP 103 HZ2 0.02 -0.06 -0.09 -0.04 7.44 7.27 2jsfA18 TRP 103 HZ3 0.02 -0.05 0.03 -0.04 7.13 7.09 2jsfA18 TRP 103 HH2 0.02 -0.05 0.03 -0.04 7.19 7.15 2jsfA18 PHE 104 H -0.61 0.18 0.09 -0.55 8.34 7.44 2jsfA18 PHE 104 HA -0.16 -0.03 0.35 -0.75 4.62 4.03 2jsfA18 PHE 104 HB2 -0.42 0.05 0.17 -0.04 3.15 2.91 2jsfA18 PHE 104 HB3 -0.20 -0.07 -0.02 -0.04 3.06 2.73 2jsfA18 PHE 104 HD2 -0.19 -0.01 -0.01 -0.04 7.28 7.03 2jsfA18 PHE 104 HE2 -0.08 0.01 -0.02 -0.04 7.38 7.26 2jsfA18 PHE 104 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 2jsfA18 LYS 105 H 0.07 0.26 -0.16 -0.55 8.42 8.03 2jsfA18 LYS 105 HA -0.00 0.20 0.72 -0.75 4.32 4.48 2jsfA18 LYS 105 HB2 0.09 0.10 -0.22 -0.04 1.87 1.80 2jsfA18 LYS 105 HB3 -0.06 -0.11 0.03 -0.04 1.79 1.61 2jsfA18 LYS 105 HG2 -0.00 0.07 -0.14 -0.04 1.46 1.35 2jsfA18 LYS 105 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.26 2jsfA18 LYS 105 HD2 0.28 0.14 -0.21 -0.04 1.69 1.86 2jsfA18 LYS 105 HD3 0.37 -0.02 -0.16 -0.04 1.68 1.83 2jsfA18 LYS 105 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 2jsfA18 LYS 105 HE3 0.33 -0.03 -0.06 -0.04 2.99 3.18 2jsfA18 LYS 106 H 0.04 0.10 -0.19 -0.55 8.42 7.82 2jsfA18 LYS 106 HA 0.29 0.08 0.64 -0.75 4.32 4.57 2jsfA18 LYS 106 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 2jsfA18 LYS 106 HB3 0.07 -0.05 -0.04 -0.04 1.79 1.73 2jsfA18 LYS 106 HG2 0.08 0.01 -0.02 -0.04 1.46 1.49 2jsfA18 LYS 106 HG3 0.20 0.07 0.06 -0.04 1.46 1.76 2jsfA18 LYS 106 HD2 0.16 -0.12 -0.05 -0.04 1.69 1.63 2jsfA18 LYS 106 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 2jsfA18 LYS 106 HE2 0.12 0.05 0.04 -0.04 2.99 3.16 2jsfA18 LYS 106 HE3 0.11 -0.01 0.04 -0.04 2.99 3.09 2jsfA18 GLY 107 H 0.01 0.05 -0.11 -0.55 8.43 7.84 2jsfA18 GLY 107 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2jsfA18 GLY 107 HA3 0.07 0.16 0.64 -0.51 4.01 4.38 2jsfA18 SER 108 H 0.04 0.16 -0.13 -0.55 8.46 7.99 2jsfA18 SER 108 HA -0.01 0.19 0.70 -0.75 4.49 4.62 2jsfA18 SER 108 HB2 0.02 -0.04 -0.13 -0.04 3.95 3.76 2jsfA18 SER 108 HB3 0.01 -0.00 0.21 -0.04 3.93 4.11 2jsfA18 SER 109 H -0.03 0.13 -0.06 -0.55 8.46 7.96 2jsfA18 SER 109 HA -0.02 0.22 0.68 -0.75 4.49 4.62 2jsfA18 SER 109 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 2jsfA18 SER 109 HB3 0.00 0.02 -0.29 -0.04 3.93 3.61 2jsfA18 LEU 110 H -0.06 0.16 0.10 -0.55 8.37 8.03 2jsfA18 LEU 110 HA -0.11 0.04 0.34 -0.75 4.35 3.87 2jsfA18 LEU 110 HB2 -0.16 -0.07 -0.61 -0.04 1.64 0.75 2jsfA18 LEU 110 HB3 -0.26 0.04 0.29 -0.04 1.64 1.67 2jsfA18 LEU 110 HG -0.11 0.01 0.07 -0.04 1.64 1.56 2jsfA18 LEU 110 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.72 2jsfA18 LEU 110 HD23 -0.23 0.01 0.04 -0.04 0.89 0.66 2jsfA18 GLU 111 H -0.06 0.10 -0.15 -0.55 8.60 7.95 2jsfA18 GLU 111 HA -0.06 0.20 0.67 -0.75 4.29 4.34 2jsfA18 GLU 111 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2jsfA18 GLU 111 HB3 0.01 -0.00 0.18 -0.04 1.99 2.15 2jsfA18 GLU 111 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2jsfA18 GLU 111 HG3 -0.01 0.08 -0.11 -0.04 2.34 2.26 2jsfA18 HIS 112 H -0.13 0.34 -0.42 -0.55 8.41 7.65 2jsfA18 HIS 112 HA -0.10 0.10 0.37 -0.75 4.63 4.24 2jsfA18 HIS 112 HB2 -0.17 -0.06 -0.00 -0.04 3.26 2.99 2jsfA18 HIS 112 HB3 -0.29 0.04 -0.03 -0.04 3.20 2.87 2jsfA18 HIS 112 HD2 -0.11 -0.01 -0.02 -0.04 6.97 6.79 2jsfA18 HIS 112 HE1 -0.06 0.01 0.01 -0.04 7.75 7.67 2jsfA18 HIS 113 H -0.21 -0.01 -0.50 -0.55 8.41 7.14 2jsfA18 HIS 113 HA -0.41 0.08 0.36 -0.75 4.63 3.91 2jsfA18 HIS 113 HB2 -0.11 -0.06 0.11 -0.04 3.26 3.16 2jsfA18 HIS 113 HB3 -0.23 0.00 0.04 -0.04 3.20 2.97 2jsfA18 HIS 113 HD2 -0.10 0.03 0.05 -0.04 6.97 6.90 2jsfA18 HIS 113 HE1 -0.12 0.01 -0.00 -0.04 7.75 7.59 2jsfA18 HIS 114 H 0.09 0.08 -0.09 -0.55 8.41 7.95 2jsfA18 HIS 114 HA -0.05 -0.01 0.23 -0.75 4.63 4.05 2jsfA18 HIS 114 HB2 0.01 -0.00 -0.47 -0.04 3.26 2.76 2jsfA18 HIS 114 HB3 0.04 0.23 0.12 -0.04 3.20 3.55 2jsfA18 HIS 114 HD2 -0.02 -0.00 0.00 -0.04 6.97 6.91 2jsfA18 HIS 114 HE1 0.01 -0.03 0.03 -0.04 7.75 7.71 2jsfA18 HIS 115 H 0.05 -0.06 -0.43 -0.55 8.41 7.42 2jsfA18 HIS 115 HA -0.05 0.09 0.67 -0.75 4.63 4.59 2jsfA18 HIS 115 HB2 -0.05 -0.10 0.05 -0.04 3.26 3.12 2jsfA18 HIS 115 HB3 -0.02 0.10 -0.02 -0.04 3.20 3.21 2jsfA18 HIS 115 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2jsfA18 HIS 115 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2jsfA18 HIS 116 H 0.03 0.09 0.14 -0.55 8.41 8.12 2jsfA18 HIS 116 HA 0.01 0.10 0.49 -0.75 4.63 4.47 2jsfA18 HIS 116 HB2 -0.06 0.00 0.12 -0.04 3.26 3.29 2jsfA18 HIS 116 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.11 2jsfA18 HIS 116 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 2jsfA18 HIS 116 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.61 2jsfA18 HIS 117 H 0.28 0.04 0.04 -0.55 8.41 8.24 2jsfA18 HIS 117 HA 0.02 0.03 0.19 -0.75 4.63 4.12 2jsfA18 HIS 117 HB2 0.03 0.00 -0.71 -0.04 3.26 2.54 2jsfA18 HIS 117 HB3 0.01 0.04 0.07 -0.04 3.20 3.27 2jsfA18 HIS 117 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.91 2jsfA18 HIS 117 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.69