============================================================================= 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 18.655 -0.009 -2.726 -99.200 -91.000 PHE 18 1.000 6.614 3.654 3.127 -99.200 -91.000 HIS 29 0.900 -4.535 -4.783 -17.376 -99.200 -91.000 TYR 38 0.840 11.369 5.815 3.380 -99.200 -91.000 PHE 49 1.000 0.687 -2.240 -1.104 -99.200 -91.000 HIS 58 0.900 -2.139 -16.627 5.895 -99.200 -91.000 PHE 85 1.000 -13.635 -9.648 -7.053 -99.200 -91.000 TYR 89 0.840 -10.325 -3.211 5.691 -99.200 -91.000 TRP 103 1.040 -10.154 0.165 -4.131 -99.200 -91.000 TRP6 103 1.020 -9.971 2.555 -4.194 -99.200 -91.000 PHE 104 1.000 -18.268 -1.573 -1.611 -99.200 -91.000 HIS 112 0.900 -26.613 -3.855 -15.257 -99.200 -91.000 HIS 113 0.900 -30.278 -0.893 -19.202 -99.200 -91.000 HIS 114 0.900 -24.498 -4.749 -25.002 -99.200 -91.000 HIS 115 0.900 -29.142 -9.643 -24.274 -99.200 -91.000 HIS 116 0.900 -33.687 -6.569 -20.537 -99.200 -91.000 HIS 117 0.900 -34.566 -0.965 -24.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsfA6 MET 1 HA -0.00 0.01 0.16 -0.75 4.52 3.93 2jsfA6 MET 1 HB2 -0.00 0.01 0.04 -0.04 2.15 2.15 2jsfA6 MET 1 HB3 -0.01 -0.11 -0.05 -0.04 2.03 1.82 2jsfA6 MET 1 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.55 2jsfA6 MET 1 HG3 -0.00 0.03 -0.02 -0.04 2.56 2.52 2jsfA6 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2jsfA6 ASP 2 H -0.00 0.18 0.06 -0.55 8.40 8.09 2jsfA6 ASP 2 HA -0.01 -0.03 0.34 -0.75 4.63 4.18 2jsfA6 ASP 2 HB2 -0.00 0.26 -0.27 -0.04 2.71 2.65 2jsfA6 ASP 2 HB3 -0.00 -0.04 0.21 -0.04 2.70 2.83 2jsfA6 LYS 3 H -0.01 0.06 -0.22 -0.55 8.42 7.70 2jsfA6 LYS 3 HA -0.01 0.24 0.80 -0.75 4.32 4.60 2jsfA6 LYS 3 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 2jsfA6 LYS 3 HB3 -0.01 0.10 -0.15 -0.04 1.79 1.70 2jsfA6 LYS 3 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.31 2jsfA6 LYS 3 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.32 2jsfA6 LYS 3 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2jsfA6 LYS 3 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 2jsfA6 LYS 3 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jsfA6 LYS 3 HE3 -0.01 -0.00 0.10 -0.04 2.99 3.04 2jsfA6 LEU 4 H -0.01 0.28 -0.29 -0.55 8.37 7.81 2jsfA6 LEU 4 HA -0.01 0.13 0.73 -0.75 4.35 4.44 2jsfA6 LEU 4 HB2 -0.01 -0.10 -0.22 -0.04 1.64 1.26 2jsfA6 LEU 4 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 2jsfA6 LEU 4 HG -0.01 0.12 0.00 -0.04 1.64 1.71 2jsfA6 LEU 4 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2jsfA6 LEU 4 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 2jsfA6 GLN 5 H -0.01 0.17 -0.07 -0.55 8.47 8.02 2jsfA6 GLN 5 HA -0.01 0.03 0.39 -0.75 4.36 4.01 2jsfA6 GLN 5 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2jsfA6 GLN 5 HB3 -0.01 0.29 0.04 -0.04 2.02 2.30 2jsfA6 GLN 5 HG2 -0.01 -0.07 -0.13 -0.04 2.40 2.15 2jsfA6 GLN 5 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 2jsfA6 GLN 5 HE21 -0.01 -0.01 -0.21 -0.04 6.97 6.70 2jsfA6 GLN 5 HE22 -0.01 0.14 -0.05 -0.04 7.69 7.73 2jsfA6 LEU 6 H -0.01 0.21 -0.00 -0.55 8.37 8.02 2jsfA6 LEU 6 HA -0.01 0.15 0.85 -0.75 4.35 4.58 2jsfA6 LEU 6 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.43 2jsfA6 LEU 6 HB3 -0.01 0.03 0.14 -0.04 1.64 1.76 2jsfA6 LEU 6 HG -0.01 0.06 0.09 -0.04 1.64 1.74 2jsfA6 LEU 6 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 2jsfA6 LEU 6 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2jsfA6 LYS 7 H -0.01 0.20 0.04 -0.55 8.42 8.10 2jsfA6 LYS 7 HA -0.01 0.16 0.73 -0.75 4.32 4.45 2jsfA6 LYS 7 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.80 2jsfA6 LYS 7 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2jsfA6 LYS 7 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2jsfA6 LYS 7 HG3 -0.01 0.02 0.15 -0.04 1.46 1.57 2jsfA6 LYS 7 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 2jsfA6 LYS 7 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.64 2jsfA6 LYS 7 HE2 -0.01 0.00 0.06 -0.04 2.99 3.00 2jsfA6 LYS 7 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 2jsfA6 GLY 8 H -0.01 -0.06 -0.09 -0.55 8.43 7.72 2jsfA6 GLY 8 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.70 2jsfA6 GLY 8 HA3 -0.01 0.27 0.82 -0.51 4.01 4.58 2jsfA6 MET 9 H -0.00 0.05 0.05 -0.55 8.47 8.02 2jsfA6 MET 9 HA -0.02 0.12 0.48 -0.75 4.52 4.35 2jsfA6 MET 9 HB2 -0.02 -0.09 -0.61 -0.04 2.15 1.39 2jsfA6 MET 9 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2jsfA6 MET 9 HG2 -0.03 0.07 0.17 -0.04 2.63 2.80 2jsfA6 MET 9 HG3 -0.03 -0.05 0.00 -0.04 2.56 2.44 2jsfA6 MET 9 HE3 -0.10 -0.03 -0.03 -0.04 2.10 1.89 2jsfA6 SER 10 H 0.00 0.01 0.10 -0.55 8.46 8.02 2jsfA6 SER 10 HA 0.04 -0.02 0.38 -0.75 4.49 4.13 2jsfA6 SER 10 HB2 0.03 -0.09 0.03 -0.04 3.95 3.88 2jsfA6 SER 10 HB3 0.01 -0.11 -0.46 -0.04 3.93 3.33 2jsfA6 TYR 11 H 0.14 -0.04 0.13 -0.55 8.29 7.97 2jsfA6 TYR 11 HA -0.01 0.23 0.67 -0.75 4.56 4.70 2jsfA6 TYR 11 HB2 -0.02 0.02 0.04 -0.04 3.06 3.06 2jsfA6 TYR 11 HB3 -0.02 -0.41 0.26 -0.04 2.98 2.77 2jsfA6 TYR 11 HD2 -0.01 -0.07 -0.17 -0.04 7.15 6.86 2jsfA6 TYR 11 HE2 -0.00 -0.06 -0.01 -0.04 6.85 6.74 2jsfA6 SER 12 H 0.22 -0.32 0.28 -0.55 8.46 8.08 2jsfA6 SER 12 HA 0.11 0.29 0.83 -0.75 4.49 4.97 2jsfA6 SER 12 HB2 0.34 0.13 -0.12 -0.04 3.95 4.26 2jsfA6 SER 12 HB3 0.10 -0.09 -0.04 -0.04 3.93 3.85 2jsfA6 MET 13 H 0.08 -0.29 0.15 -0.55 8.47 7.86 2jsfA6 MET 13 HA 0.04 -0.04 0.23 -0.75 4.52 4.00 2jsfA6 MET 13 HB2 0.04 -0.04 -0.13 -0.04 2.15 1.98 2jsfA6 MET 13 HB3 0.05 0.27 -0.43 -0.04 2.03 1.89 2jsfA6 MET 13 HG2 0.06 0.02 0.03 -0.04 2.63 2.70 2jsfA6 MET 13 HG3 0.06 0.01 -0.26 -0.04 2.56 2.33 2jsfA6 MET 13 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.00 2jsfA6 CYS 14 H 0.02 0.26 -0.08 -0.55 8.50 8.15 2jsfA6 CYS 14 HA 0.08 0.06 0.30 -0.75 4.58 4.26 2jsfA6 CYS 14 HB2 0.16 0.14 0.29 -0.04 2.97 3.51 2jsfA6 CYS 14 HB3 -0.13 -0.12 -0.00 -0.04 2.97 2.68 2jsfA6 THR 15 H 0.16 0.25 0.33 -0.55 8.28 8.47 2jsfA6 THR 15 HA 0.16 0.08 0.58 -0.75 4.39 4.46 2jsfA6 THR 15 HB 0.08 -0.04 0.11 -0.04 4.32 4.43 2jsfA6 THR 15 HG23 0.08 0.05 -0.03 -0.04 1.22 1.28 2jsfA6 GLY 16 H 0.24 -0.05 -0.11 -0.55 8.43 7.97 2jsfA6 GLY 16 HA2 0.05 0.10 0.37 -0.51 4.01 4.02 2jsfA6 GLY 16 HA3 -0.00 -0.22 0.48 -0.51 4.01 3.76 2jsfA6 LYS 17 H -0.14 0.07 -0.43 -0.55 8.42 7.37 2jsfA6 LYS 17 HA 0.16 0.42 0.84 -0.75 4.32 4.99 2jsfA6 LYS 17 HB2 -0.02 -0.01 -0.23 -0.04 1.87 1.57 2jsfA6 LYS 17 HB3 -0.06 -0.02 -0.04 -0.04 1.79 1.62 2jsfA6 LYS 17 HG2 0.08 0.18 0.30 -0.04 1.46 1.98 2jsfA6 LYS 17 HG3 0.03 0.07 0.16 -0.04 1.46 1.68 2jsfA6 LYS 17 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2jsfA6 LYS 17 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2jsfA6 LYS 17 HE2 0.01 -0.15 -0.54 -0.04 2.99 2.27 2jsfA6 LYS 17 HE3 0.10 0.10 0.01 -0.04 2.99 3.15 2jsfA6 PHE 18 H 0.25 0.56 0.19 -0.55 8.34 8.79 2jsfA6 PHE 18 HA 0.10 0.06 1.01 -0.75 4.62 5.04 2jsfA6 PHE 18 HB2 0.05 0.10 -0.08 -0.04 3.15 3.18 2jsfA6 PHE 18 HB3 0.06 -0.05 -0.23 -0.04 3.06 2.80 2jsfA6 PHE 18 HD2 0.10 0.01 -0.35 -0.04 7.28 7.01 2jsfA6 PHE 18 HE2 0.06 0.13 -0.16 -0.04 7.38 7.38 2jsfA6 PHE 18 HZ -0.16 0.08 0.03 -0.04 7.32 7.23 2jsfA6 LYS 19 H 0.07 0.68 0.22 -0.55 8.42 8.84 2jsfA6 LYS 19 HA 0.07 0.15 0.84 -0.75 4.32 4.62 2jsfA6 LYS 19 HB2 -0.00 0.02 -0.04 -0.04 1.87 1.81 2jsfA6 LYS 19 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 2jsfA6 LYS 19 HG2 0.03 0.17 -0.29 -0.04 1.46 1.33 2jsfA6 LYS 19 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 2jsfA6 LYS 19 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 2jsfA6 LYS 19 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2jsfA6 LYS 19 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 2jsfA6 LYS 19 HE3 0.02 -0.08 -0.16 -0.04 2.99 2.73 2jsfA6 VAL 20 H 0.07 0.17 0.09 -0.55 8.24 8.03 2jsfA6 VAL 20 HA 0.08 -0.01 0.38 -0.75 4.13 3.83 2jsfA6 VAL 20 HB 0.05 0.02 0.08 -0.04 2.12 2.23 2jsfA6 VAL 20 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.73 2jsfA6 VAL 20 HG23 0.06 0.02 0.00 -0.04 0.95 0.98 2jsfA6 VAL 21 H 0.06 0.72 0.77 -0.55 8.24 9.24 2jsfA6 VAL 21 HA 0.04 0.12 0.72 -0.75 4.13 4.25 2jsfA6 VAL 21 HB 0.05 0.03 -0.64 -0.04 2.12 1.52 2jsfA6 VAL 21 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2jsfA6 VAL 21 HG23 0.05 0.07 -0.38 -0.04 0.95 0.64 2jsfA6 LYS 22 H 0.04 0.47 0.28 -0.55 8.42 8.66 2jsfA6 LYS 22 HA 0.04 0.04 0.55 -0.75 4.32 4.20 2jsfA6 LYS 22 HB2 0.03 0.13 -0.10 -0.04 1.87 1.88 2jsfA6 LYS 22 HB3 0.02 -0.11 0.02 -0.04 1.79 1.68 2jsfA6 LYS 22 HG2 0.04 0.18 -0.15 -0.04 1.46 1.49 2jsfA6 LYS 22 HG3 0.04 -0.03 0.04 -0.04 1.46 1.46 2jsfA6 LYS 22 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 2jsfA6 LYS 22 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 2jsfA6 LYS 22 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 2jsfA6 LYS 22 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 2jsfA6 GLU 23 H 0.06 0.11 0.10 -0.55 8.60 8.32 2jsfA6 GLU 23 HA 0.07 -0.02 0.37 -0.75 4.29 3.95 2jsfA6 GLU 23 HB2 0.10 -0.03 0.16 -0.04 2.09 2.28 2jsfA6 GLU 23 HB3 0.17 0.11 -0.02 -0.04 1.99 2.21 2jsfA6 GLU 23 HG2 0.23 0.01 0.11 -0.04 2.34 2.65 2jsfA6 GLU 23 HG3 0.12 -0.02 0.11 -0.04 2.34 2.51 2jsfA6 ILE 24 H 0.03 0.02 0.16 -0.55 8.25 7.90 2jsfA6 ILE 24 HA -0.20 0.19 0.45 -0.75 4.18 3.87 2jsfA6 ILE 24 HB -0.15 -0.06 0.10 -0.04 1.89 1.74 2jsfA6 ILE 24 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 2jsfA6 ILE 24 HG13 -0.18 -0.01 -0.07 -0.04 1.21 0.92 2jsfA6 ILE 24 HG23 -1.74 -0.01 -0.23 -0.04 0.93 -1.09 2jsfA6 ILE 24 HD13 -0.16 0.00 -0.39 -0.04 0.88 0.28 2jsfA6 ALA 25 H -0.27 0.88 0.55 -0.55 8.40 9.01 2jsfA6 ALA 25 HA -0.01 0.20 0.85 -0.75 4.34 4.62 2jsfA6 ALA 25 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2jsfA6 GLU 26 H 0.09 0.19 0.17 -0.55 8.60 8.51 2jsfA6 GLU 26 HA -0.09 0.24 1.18 -0.75 4.29 4.86 2jsfA6 GLU 26 HB2 0.17 0.11 0.06 -0.04 2.09 2.39 2jsfA6 GLU 26 HB3 0.51 0.01 -0.02 -0.04 1.99 2.45 2jsfA6 GLU 26 HG2 0.14 -0.06 0.26 -0.04 2.34 2.64 2jsfA6 GLU 26 HG3 0.17 0.03 0.04 -0.04 2.34 2.55 2jsfA6 THR 27 H -0.04 0.53 -0.03 -0.55 8.28 8.19 2jsfA6 THR 27 HA -0.00 0.16 0.49 -0.75 4.39 4.28 2jsfA6 THR 27 HB 0.01 0.01 0.03 -0.04 4.32 4.34 2jsfA6 THR 27 HG23 -0.05 -0.01 -0.32 -0.04 1.22 0.80 2jsfA6 GLN 28 H -0.01 0.17 0.08 -0.55 8.47 8.16 2jsfA6 GLN 28 HA -0.03 0.21 0.61 -0.75 4.36 4.40 2jsfA6 GLN 28 HB2 -0.11 0.00 0.10 -0.04 2.15 2.11 2jsfA6 GLN 28 HB3 -0.09 0.04 0.18 -0.04 2.02 2.11 2jsfA6 GLN 28 HG2 -0.01 -0.02 -0.13 -0.04 2.40 2.20 2jsfA6 GLN 28 HG3 -0.03 0.00 0.04 -0.04 2.39 2.37 2jsfA6 GLN 28 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2jsfA6 GLN 28 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 2jsfA6 HIS 29 H 0.05 -0.03 -0.65 -0.55 8.41 7.24 2jsfA6 HIS 29 HA -0.01 0.26 0.79 -0.75 4.63 4.92 2jsfA6 HIS 29 HB2 -0.03 -0.12 -0.12 -0.04 3.26 2.95 2jsfA6 HIS 29 HB3 -0.03 0.02 -0.02 -0.04 3.20 3.13 2jsfA6 HIS 29 HD2 -0.02 -0.05 -0.09 -0.04 6.97 6.77 2jsfA6 HIS 29 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2jsfA6 GLY 30 H 0.04 0.15 -0.04 -0.55 8.43 8.03 2jsfA6 GLY 30 HA2 -0.00 0.06 0.32 -0.51 4.01 3.87 2jsfA6 GLY 30 HA3 -0.01 0.21 0.77 -0.51 4.01 4.48 2jsfA6 THR 31 H 0.02 -0.20 -0.22 -0.55 8.28 7.33 2jsfA6 THR 31 HA -0.07 0.28 0.73 -0.75 4.39 4.57 2jsfA6 THR 31 HB -0.07 -0.02 -0.07 -0.04 4.32 4.12 2jsfA6 THR 31 HG23 -0.08 0.01 -0.58 -0.04 1.22 0.53 2jsfA6 ILE 32 H -0.14 0.43 0.44 -0.55 8.25 8.43 2jsfA6 ILE 32 HA -0.25 0.11 1.13 -0.75 4.18 4.41 2jsfA6 ILE 32 HB -0.55 -0.08 -0.00 -0.04 1.89 1.22 2jsfA6 ILE 32 HG12 -0.25 0.08 -0.19 -0.04 1.49 1.08 2jsfA6 ILE 32 HG13 -0.19 0.28 0.22 -0.04 1.21 1.48 2jsfA6 ILE 32 HG23 -1.33 -0.02 -0.07 -0.04 0.93 -0.54 2jsfA6 ILE 32 HD13 -0.27 -0.03 -0.08 -0.04 0.88 0.46 2jsfA6 VAL 33 H -0.29 0.80 0.28 -0.55 8.24 8.49 2jsfA6 VAL 33 HA -0.12 0.39 0.89 -0.75 4.13 4.54 2jsfA6 VAL 33 HB -0.10 -0.05 -0.01 -0.04 2.12 1.93 2jsfA6 VAL 33 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 2jsfA6 VAL 33 HG23 -0.08 0.02 -0.39 -0.04 0.95 0.47 2jsfA6 ILE 34 H -0.05 0.31 0.27 -0.55 8.25 8.23 2jsfA6 ILE 34 HA -0.04 0.25 0.90 -0.75 4.18 4.54 2jsfA6 ILE 34 HB 0.10 0.05 0.02 -0.04 1.89 2.01 2jsfA6 ILE 34 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 2jsfA6 ILE 34 HG13 0.02 0.01 -0.15 -0.04 1.21 1.05 2jsfA6 ILE 34 HG23 0.16 -0.05 -0.09 -0.04 0.93 0.91 2jsfA6 ILE 34 HD13 0.04 0.02 -0.29 -0.04 0.88 0.61 2jsfA6 ARG 35 H 0.01 0.50 0.13 -0.55 8.46 8.54 2jsfA6 ARG 35 HA 0.03 0.47 1.06 -0.75 4.34 5.15 2jsfA6 ARG 35 HB2 0.01 -0.00 -0.06 -0.04 1.90 1.80 2jsfA6 ARG 35 HB3 0.01 0.05 0.10 -0.04 1.80 1.93 2jsfA6 ARG 35 HG2 0.03 -0.21 -0.23 -0.04 1.67 1.21 2jsfA6 ARG 35 HG3 0.03 0.10 -0.25 -0.04 1.67 1.51 2jsfA6 ARG 35 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 2jsfA6 ARG 35 HD3 0.02 0.07 -0.21 -0.04 3.22 3.06 2jsfA6 VAL 36 H 0.08 0.75 0.33 -0.55 8.24 8.85 2jsfA6 VAL 36 HA 0.09 -0.02 1.02 -0.75 4.13 4.47 2jsfA6 VAL 36 HB 0.18 0.06 -0.36 -0.04 2.12 1.97 2jsfA6 VAL 36 HG13 0.09 0.03 -0.53 -0.04 0.97 0.53 2jsfA6 VAL 36 HG23 0.35 0.00 -0.33 -0.04 0.95 0.92 2jsfA6 GLN 37 H 0.12 0.68 0.25 -0.55 8.47 8.97 2jsfA6 GLN 37 HA 0.07 0.12 0.78 -0.75 4.36 4.58 2jsfA6 GLN 37 HB2 0.03 0.00 -0.19 -0.04 2.15 1.96 2jsfA6 GLN 37 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2jsfA6 GLN 37 HG2 -0.01 0.13 -0.18 -0.04 2.40 2.30 2jsfA6 GLN 37 HG3 0.01 0.23 -0.05 -0.04 2.39 2.54 2jsfA6 GLN 37 HE21 -0.07 0.14 -0.24 -0.04 6.97 6.76 2jsfA6 GLN 37 HE22 -0.05 -0.06 -0.06 -0.04 7.69 7.49 2jsfA6 TYR 38 H 0.10 0.21 -0.08 -0.55 8.29 7.97 2jsfA6 TYR 38 HA -0.84 -0.03 0.44 -0.75 4.56 3.38 2jsfA6 TYR 38 HB2 -0.15 -0.02 0.04 -0.04 3.06 2.89 2jsfA6 TYR 38 HB3 -0.15 0.12 0.07 -0.04 2.98 2.97 2jsfA6 TYR 38 HD2 -0.76 0.02 -0.07 -0.04 7.15 6.30 2jsfA6 TYR 38 HE2 -0.16 -0.09 -0.34 -0.04 6.85 6.21 2jsfA6 GLU 39 H -0.56 0.59 0.52 -0.55 8.60 8.61 2jsfA6 GLU 39 HA -0.32 0.20 0.84 -0.75 4.29 4.26 2jsfA6 GLU 39 HB2 -0.16 -0.02 -0.69 -0.04 2.09 1.18 2jsfA6 GLU 39 HB3 -0.14 -0.06 0.04 -0.04 1.99 1.79 2jsfA6 GLU 39 HG2 -0.12 0.07 -0.07 -0.04 2.34 2.18 2jsfA6 GLU 39 HG3 -0.07 -0.02 -0.17 -0.04 2.34 2.03 2jsfA6 GLY 40 H -1.96 0.08 -0.23 -0.55 8.43 5.77 2jsfA6 GLY 40 HA2 -0.30 0.27 0.96 -0.51 4.01 4.42 2jsfA6 GLY 40 HA3 -0.30 -0.11 0.42 -0.51 4.01 3.51 2jsfA6 ASP 41 H 0.04 0.12 0.21 -0.55 8.40 8.22 2jsfA6 ASP 41 HA -0.06 0.16 0.94 -0.75 4.63 4.92 2jsfA6 ASP 41 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 2jsfA6 ASP 41 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.59 2jsfA6 GLY 42 H 0.12 0.01 0.15 -0.55 8.43 8.16 2jsfA6 GLY 42 HA2 0.09 0.03 0.23 -0.51 4.01 3.85 2jsfA6 GLY 42 HA3 0.12 0.16 0.61 -0.51 4.01 4.39 2jsfA6 SER 43 H 0.14 -0.16 0.05 -0.55 8.46 7.94 2jsfA6 SER 43 HA 0.04 -0.10 0.17 -0.75 4.49 3.84 2jsfA6 SER 43 HB2 0.04 -0.16 -0.31 -0.04 3.95 3.48 2jsfA6 SER 43 HB3 0.01 0.25 -0.03 -0.04 3.93 4.12 2jsfA6 PRO 44 HA -0.24 0.38 0.51 -0.51 4.44 4.59 2jsfA6 PRO 44 HB2 -0.48 -0.01 0.21 -0.04 2.28 1.96 2jsfA6 PRO 44 HB3 -0.28 0.01 0.15 -0.04 2.02 1.86 2jsfA6 PRO 44 HG2 -0.05 -0.01 0.14 -0.04 2.03 2.07 2jsfA6 PRO 44 HG3 -0.08 0.06 0.21 -0.04 2.03 2.18 2jsfA6 PRO 44 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 2jsfA6 PRO 44 HD3 -0.04 0.17 0.20 -0.04 3.65 3.94 2jsfA6 CYS 45 H -0.28 0.27 0.36 -0.55 8.50 8.30 2jsfA6 CYS 45 HA -0.29 0.01 0.76 -0.75 4.58 4.30 2jsfA6 CYS 45 HB2 -0.05 0.13 -0.16 -0.04 2.97 2.85 2jsfA6 CYS 45 HB3 -0.21 0.25 -0.21 -0.04 2.97 2.76 2jsfA6 LYS 46 H 0.01 -0.30 0.26 -0.55 8.42 7.83 2jsfA6 LYS 46 HA -0.04 0.42 0.83 -0.75 4.32 4.77 2jsfA6 LYS 46 HB2 0.04 -0.34 0.26 -0.04 1.87 1.78 2jsfA6 LYS 46 HB3 0.01 0.13 0.13 -0.04 1.79 2.02 2jsfA6 LYS 46 HG2 0.02 0.35 -0.05 -0.04 1.46 1.74 2jsfA6 LYS 46 HG3 0.11 -0.21 0.13 -0.04 1.46 1.45 2jsfA6 LYS 46 HD2 0.05 0.10 0.11 -0.04 1.69 1.91 2jsfA6 LYS 46 HD3 0.05 -0.15 0.18 -0.04 1.68 1.73 2jsfA6 LYS 46 HE2 0.00 0.13 0.06 -0.04 2.99 3.14 2jsfA6 LYS 46 HE3 0.01 0.01 0.09 -0.04 2.99 3.05 2jsfA6 ILE 47 H -0.02 0.60 0.20 -0.55 8.25 8.48 2jsfA6 ILE 47 HA 0.09 0.17 0.86 -0.75 4.18 4.55 2jsfA6 ILE 47 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 2jsfA6 ILE 47 HG12 -0.01 0.17 -1.03 -0.04 1.49 0.57 2jsfA6 ILE 47 HG13 0.04 -0.01 -0.44 -0.04 1.21 0.76 2jsfA6 ILE 47 HG23 -0.31 0.00 -0.15 -0.04 0.93 0.43 2jsfA6 ILE 47 HD13 0.16 0.04 -0.31 -0.04 0.88 0.72 2jsfA6 PRO 48 HA -0.01 0.02 0.36 -0.51 4.44 4.29 2jsfA6 PRO 48 HB2 -0.15 -0.00 0.05 -0.04 2.28 2.14 2jsfA6 PRO 48 HB3 -0.01 0.07 -0.09 -0.04 2.02 1.94 2jsfA6 PRO 48 HG2 0.14 0.03 -0.06 -0.04 2.03 2.10 2jsfA6 PRO 48 HG3 0.07 -0.02 -0.21 -0.04 2.03 1.83 2jsfA6 PRO 48 HD2 -0.67 -0.00 0.17 -0.04 3.68 3.14 2jsfA6 PRO 48 HD3 0.13 0.15 0.16 -0.04 3.65 4.05 2jsfA6 PHE 49 H 0.06 0.20 0.20 -0.55 8.34 8.25 2jsfA6 PHE 49 HA -0.12 0.38 0.72 -0.75 4.62 4.84 2jsfA6 PHE 49 HB2 -0.11 0.10 -0.38 -0.04 3.15 2.72 2jsfA6 PHE 49 HB3 -0.07 -0.07 -0.07 -0.04 3.06 2.81 2jsfA6 PHE 49 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.02 2jsfA6 PHE 49 HE2 -0.09 -0.03 -0.13 -0.04 7.38 7.10 2jsfA6 PHE 49 HZ -0.11 -0.00 -0.14 -0.04 7.32 7.03 2jsfA6 GLU 50 H -0.66 0.40 0.06 -0.55 8.60 7.85 2jsfA6 GLU 50 HA 0.05 0.07 0.44 -0.75 4.29 4.09 2jsfA6 GLU 50 HB2 -0.02 0.20 -0.10 -0.04 2.09 2.13 2jsfA6 GLU 50 HB3 -0.10 0.01 -0.24 -0.04 1.99 1.63 2jsfA6 GLU 50 HG2 -0.02 -0.14 -0.28 -0.04 2.34 1.86 2jsfA6 GLU 50 HG3 0.01 0.06 -0.23 -0.04 2.34 2.15 2jsfA6 ILE 51 H 0.09 0.24 -0.03 -0.55 8.25 8.00 2jsfA6 ILE 51 HA -0.01 0.18 0.65 -0.75 4.18 4.25 2jsfA6 ILE 51 HB 0.10 0.13 0.08 -0.04 1.89 2.16 2jsfA6 ILE 51 HG12 0.11 -0.01 -0.12 -0.04 1.49 1.43 2jsfA6 ILE 51 HG13 0.29 -0.11 -0.13 -0.04 1.21 1.22 2jsfA6 ILE 51 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2jsfA6 ILE 51 HD13 0.21 0.01 -0.13 -0.04 0.88 0.93 2jsfA6 MET 52 H 0.05 0.34 -0.06 -0.55 8.47 8.25 2jsfA6 MET 52 HA 0.08 0.15 0.64 -0.75 4.52 4.64 2jsfA6 MET 52 HB2 0.05 -0.08 -0.45 -0.04 2.15 1.62 2jsfA6 MET 52 HB3 0.04 -0.14 0.00 -0.04 2.03 1.88 2jsfA6 MET 52 HG2 0.04 -0.03 -0.04 -0.04 2.63 2.56 2jsfA6 MET 52 HG3 0.06 0.09 0.09 -0.04 2.56 2.76 2jsfA6 MET 52 HE3 0.07 0.02 -0.19 -0.04 2.10 1.96 2jsfA6 ASP 53 H 0.03 0.04 -0.02 -0.55 8.40 7.90 2jsfA6 ASP 53 HA -0.04 0.16 0.64 -0.75 4.63 4.64 2jsfA6 ASP 53 HB2 -0.01 0.19 -0.13 -0.04 2.71 2.72 2jsfA6 ASP 53 HB3 -0.01 -0.19 0.02 -0.04 2.70 2.48 2jsfA6 LEU 54 H -0.02 -0.10 0.14 -0.55 8.37 7.84 2jsfA6 LEU 54 HA -0.04 0.24 0.70 -0.75 4.35 4.50 2jsfA6 LEU 54 HB2 -0.05 -0.09 -0.09 -0.04 1.64 1.38 2jsfA6 LEU 54 HB3 -0.03 0.05 -0.07 -0.04 1.64 1.54 2jsfA6 LEU 54 HG -0.08 0.34 0.02 -0.04 1.64 1.88 2jsfA6 LEU 54 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 2jsfA6 LEU 54 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2jsfA6 GLU 55 H -0.01 -0.03 0.07 -0.55 8.60 8.08 2jsfA6 GLU 55 HA -0.00 0.14 0.46 -0.75 4.29 4.14 2jsfA6 GLU 55 HB2 -0.01 -0.05 -0.35 -0.04 2.09 1.65 2jsfA6 GLU 55 HB3 0.00 0.01 0.21 -0.04 1.99 2.18 2jsfA6 GLU 55 HG2 -0.00 0.16 0.25 -0.04 2.34 2.71 2jsfA6 GLU 55 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2jsfA6 LYS 56 H 0.02 0.07 -0.06 -0.55 8.42 7.90 2jsfA6 LYS 56 HA 0.05 0.25 0.89 -0.75 4.32 4.76 2jsfA6 LYS 56 HB2 0.05 0.11 0.03 -0.04 1.87 2.02 2jsfA6 LYS 56 HB3 0.02 0.05 -0.09 -0.04 1.79 1.73 2jsfA6 LYS 56 HG2 0.01 -0.34 0.03 -0.04 1.46 1.12 2jsfA6 LYS 56 HG3 0.03 0.02 0.11 -0.04 1.46 1.58 2jsfA6 LYS 56 HD2 0.01 -0.00 -0.20 -0.04 1.69 1.45 2jsfA6 LYS 56 HD3 -0.01 0.09 -0.05 -0.04 1.68 1.66 2jsfA6 LYS 56 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.80 2jsfA6 LYS 56 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.93 2jsfA6 ARG 57 H 0.05 0.16 -0.02 -0.55 8.46 8.10 2jsfA6 ARG 57 HA 0.06 0.00 0.39 -0.75 4.34 4.03 2jsfA6 ARG 57 HB2 0.02 -0.02 0.14 -0.04 1.90 2.01 2jsfA6 ARG 57 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 2jsfA6 ARG 57 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 2jsfA6 ARG 57 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 2jsfA6 ARG 57 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2jsfA6 ARG 57 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2jsfA6 HIS 58 H 0.09 0.18 0.21 -0.55 8.41 8.35 2jsfA6 HIS 58 HA 0.01 0.08 0.40 -0.75 4.63 4.37 2jsfA6 HIS 58 HB2 0.02 0.11 -0.62 -0.04 3.26 2.73 2jsfA6 HIS 58 HB3 0.02 -0.07 0.03 -0.04 3.20 3.13 2jsfA6 HIS 58 HD2 0.02 -0.05 0.08 -0.04 6.97 6.97 2jsfA6 HIS 58 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2jsfA6 VAL 59 H 0.28 0.16 0.07 -0.55 8.24 8.20 2jsfA6 VAL 59 HA 0.06 0.20 0.87 -0.75 4.13 4.50 2jsfA6 VAL 59 HB 0.11 -0.02 0.25 -0.04 2.12 2.42 2jsfA6 VAL 59 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 2jsfA6 VAL 59 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2jsfA6 LEU 60 H 0.07 0.28 -0.03 -0.55 8.37 8.15 2jsfA6 LEU 60 HA 0.06 0.11 0.92 -0.75 4.35 4.69 2jsfA6 LEU 60 HB2 0.08 -0.12 -0.04 -0.04 1.64 1.51 2jsfA6 LEU 60 HB3 0.07 0.23 0.10 -0.04 1.64 1.99 2jsfA6 LEU 60 HG 0.06 0.17 -0.03 -0.04 1.64 1.80 2jsfA6 LEU 60 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2jsfA6 LEU 60 HD23 0.06 -0.00 0.11 -0.04 0.89 1.01 2jsfA6 GLY 61 H 0.05 0.03 0.19 -0.55 8.43 8.15 2jsfA6 GLY 61 HA2 0.01 0.10 0.37 -0.51 4.01 3.99 2jsfA6 GLY 61 HA3 0.04 -0.07 0.44 -0.51 4.01 3.92 2jsfA6 ARG 62 H 0.01 0.43 0.32 -0.55 8.46 8.67 2jsfA6 ARG 62 HA 0.00 0.15 0.63 -0.75 4.34 4.37 2jsfA6 ARG 62 HB2 -0.02 0.07 -0.35 -0.04 1.90 1.56 2jsfA6 ARG 62 HB3 -0.04 -0.11 -0.08 -0.04 1.80 1.53 2jsfA6 ARG 62 HG2 -0.01 0.01 0.19 -0.04 1.67 1.81 2jsfA6 ARG 62 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.62 2jsfA6 ARG 62 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.01 2jsfA6 ARG 62 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 2jsfA6 LEU 63 H -0.06 0.27 0.16 -0.55 8.37 8.19 2jsfA6 LEU 63 HA -0.20 0.10 1.16 -0.75 4.35 4.66 2jsfA6 LEU 63 HB2 -0.11 0.02 0.11 -0.04 1.64 1.62 2jsfA6 LEU 63 HB3 -0.22 -0.02 -0.15 -0.04 1.64 1.21 2jsfA6 LEU 63 HG -0.12 0.01 -0.35 -0.04 1.64 1.14 2jsfA6 LEU 63 HD13 -0.24 0.00 -0.11 -0.04 0.93 0.54 2jsfA6 LEU 63 HD23 -1.01 0.02 -0.17 -0.04 0.89 -0.31 2jsfA6 ILE 64 H -0.16 0.69 0.55 -0.55 8.25 8.78 2jsfA6 ILE 64 HA -0.09 0.11 0.61 -0.75 4.18 4.06 2jsfA6 ILE 64 HB -0.11 0.11 0.04 -0.04 1.89 1.88 2jsfA6 ILE 64 HG12 -0.08 -0.04 -0.16 -0.04 1.49 1.17 2jsfA6 ILE 64 HG13 -0.09 0.05 -0.06 -0.04 1.21 1.07 2jsfA6 ILE 64 HG23 -0.08 -0.00 -0.08 -0.04 0.93 0.73 2jsfA6 ILE 64 HD13 -0.09 0.00 -0.32 -0.04 0.88 0.43 2jsfA6 THR 65 H -0.19 0.40 0.10 -0.55 8.28 8.05 2jsfA6 THR 65 HA -0.10 0.21 0.65 -0.75 4.39 4.39 2jsfA6 THR 65 HB -0.23 -0.08 0.22 -0.04 4.32 4.18 2jsfA6 THR 65 HG23 -0.15 0.11 0.20 -0.04 1.22 1.34 2jsfA6 VAL 66 H -0.12 0.20 -1.05 -0.55 8.24 6.72 2jsfA6 VAL 66 HA -0.12 -0.10 0.25 -0.75 4.13 3.40 2jsfA6 VAL 66 HB -0.07 0.05 -0.01 -0.04 2.12 2.05 2jsfA6 VAL 66 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.76 2jsfA6 VAL 66 HG23 -0.07 -0.03 0.12 -0.04 0.95 0.93 2jsfA6 ASN 67 H -0.07 0.02 0.15 -0.55 8.53 8.09 2jsfA6 ASN 67 HA -0.03 -0.06 0.41 -0.75 4.76 4.33 2jsfA6 ASN 67 HB2 -0.02 -0.09 -0.04 -0.04 2.88 2.69 2jsfA6 ASN 67 HB3 -0.03 0.25 -0.21 -0.04 2.79 2.76 2jsfA6 ASN 67 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2jsfA6 ASN 67 HD22 0.03 -0.09 0.04 -0.04 7.74 7.68 2jsfA6 PRO 68 HA -0.06 0.15 0.46 -0.51 4.44 4.48 2jsfA6 PRO 68 HB2 -0.05 -0.07 -0.07 -0.04 2.28 2.05 2jsfA6 PRO 68 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 2jsfA6 PRO 68 HG2 -0.13 0.05 -0.02 -0.04 2.03 1.89 2jsfA6 PRO 68 HG3 -0.24 0.07 -0.03 -0.04 2.03 1.79 2jsfA6 PRO 68 HD2 -0.06 0.17 0.26 -0.04 3.68 4.01 2jsfA6 PRO 68 HD3 -0.12 -0.11 0.09 -0.04 3.65 3.47 2jsfA6 ILE 69 H -0.04 0.21 0.21 -0.55 8.25 8.07 2jsfA6 ILE 69 HA -0.07 0.13 1.05 -0.75 4.18 4.54 2jsfA6 ILE 69 HB -0.06 -0.05 0.00 -0.04 1.89 1.75 2jsfA6 ILE 69 HG12 -0.03 0.19 -0.76 -0.04 1.49 0.86 2jsfA6 ILE 69 HG13 -0.02 0.14 -0.21 -0.04 1.21 1.07 2jsfA6 ILE 69 HG23 -0.18 -0.03 -0.24 -0.04 0.93 0.45 2jsfA6 ILE 69 HD13 0.01 -0.07 -0.24 -0.04 0.88 0.54 2jsfA6 VAL 70 H -0.15 0.65 0.27 -0.55 8.24 8.46 2jsfA6 VAL 70 HA -0.03 0.15 0.71 -0.75 4.13 4.21 2jsfA6 VAL 70 HB -0.26 0.03 -0.03 -0.04 2.12 1.82 2jsfA6 VAL 70 HG13 0.08 -0.04 -0.11 -0.04 0.97 0.85 2jsfA6 VAL 70 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2jsfA6 THR 71 H -0.02 0.13 0.19 -0.55 8.28 8.04 2jsfA6 THR 71 HA -0.08 0.20 0.86 -0.75 4.39 4.61 2jsfA6 THR 71 HB -0.02 -0.01 0.04 -0.04 4.32 4.28 2jsfA6 THR 71 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 2jsfA6 GLU 72 H 0.01 0.07 0.18 -0.55 8.60 8.31 2jsfA6 GLU 72 HA 0.01 0.22 0.81 -0.75 4.29 4.58 2jsfA6 GLU 72 HB2 0.01 -0.02 0.11 -0.04 2.09 2.16 2jsfA6 GLU 72 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2jsfA6 GLU 72 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 2jsfA6 GLU 72 HG3 -0.00 0.01 -0.45 -0.04 2.34 1.86 2jsfA6 LYS 73 H 0.03 0.20 0.14 -0.55 8.42 8.23 2jsfA6 LYS 73 HA 0.18 0.05 0.31 -0.75 4.32 4.10 2jsfA6 LYS 73 HB2 -0.02 -0.07 0.17 -0.04 1.87 1.91 2jsfA6 LYS 73 HB3 -0.11 0.13 0.04 -0.04 1.79 1.80 2jsfA6 LYS 73 HG2 -0.21 0.33 0.17 -0.04 1.46 1.71 2jsfA6 LYS 73 HG3 0.05 -0.13 0.08 -0.04 1.46 1.41 2jsfA6 LYS 73 HD2 0.02 -0.23 0.13 -0.04 1.69 1.57 2jsfA6 LYS 73 HD3 -0.01 0.01 0.10 -0.04 1.68 1.74 2jsfA6 LYS 73 HE2 -0.06 0.04 0.04 -0.04 2.99 2.97 2jsfA6 LYS 73 HE3 -0.09 0.09 0.08 -0.04 2.99 3.03 2jsfA6 ASP 74 H 0.01 -0.16 -0.77 -0.55 8.40 6.93 2jsfA6 ASP 74 HA -0.02 0.32 0.84 -0.75 4.63 5.01 2jsfA6 ASP 74 HB2 -0.03 -0.03 -0.17 -0.04 2.71 2.44 2jsfA6 ASP 74 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.57 2jsfA6 SER 75 H 0.03 0.29 -0.04 -0.55 8.46 8.19 2jsfA6 SER 75 HA 0.01 0.13 0.54 -0.75 4.49 4.42 2jsfA6 SER 75 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 2jsfA6 SER 75 HB3 0.02 -0.20 0.37 -0.04 3.93 4.08 2jsfA6 PRO 76 HA 0.05 0.20 0.63 -0.51 4.44 4.81 2jsfA6 PRO 76 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 2jsfA6 PRO 76 HB3 0.03 0.02 0.00 -0.04 2.02 2.04 2jsfA6 PRO 76 HG2 0.02 -0.02 0.10 -0.04 2.03 2.08 2jsfA6 PRO 76 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2jsfA6 PRO 76 HD2 0.01 -0.00 0.26 -0.04 3.68 3.91 2jsfA6 PRO 76 HD3 0.01 0.42 0.47 -0.04 3.65 4.52 2jsfA6 VAL 77 H 0.09 0.44 0.34 -0.55 8.24 8.56 2jsfA6 VAL 77 HA 0.03 0.16 0.84 -0.75 4.13 4.40 2jsfA6 VAL 77 HB 0.14 -0.08 -0.04 -0.04 2.12 2.10 2jsfA6 VAL 77 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2jsfA6 VAL 77 HG23 0.05 0.03 -0.18 -0.04 0.95 0.82 2jsfA6 ASN 78 H -0.00 0.19 0.18 -0.55 8.53 8.35 2jsfA6 ASN 78 HA 0.00 0.45 0.95 -0.75 4.76 5.41 2jsfA6 ASN 78 HB2 -0.03 -0.06 -0.13 -0.04 2.88 2.61 2jsfA6 ASN 78 HB3 -0.01 0.04 -0.12 -0.04 2.79 2.65 2jsfA6 ASN 78 HD21 -0.04 -0.05 0.11 -0.04 7.03 7.01 2jsfA6 ASN 78 HD22 -0.03 0.04 0.09 -0.04 7.74 7.80 2jsfA6 ILE 79 H -0.02 0.41 0.30 -0.55 8.25 8.38 2jsfA6 ILE 79 HA -0.17 0.22 1.04 -0.75 4.18 4.52 2jsfA6 ILE 79 HB 0.06 -0.07 0.16 -0.04 1.89 2.00 2jsfA6 ILE 79 HG12 0.01 -0.00 -0.42 -0.04 1.49 1.04 2jsfA6 ILE 79 HG13 0.15 0.02 -0.16 -0.04 1.21 1.19 2jsfA6 ILE 79 HG23 -1.04 0.00 -0.16 -0.04 0.93 -0.31 2jsfA6 ILE 79 HD13 -0.12 0.02 -0.15 -0.04 0.88 0.60 2jsfA6 GLU 80 H -0.18 0.22 0.13 -0.55 8.60 8.23 2jsfA6 GLU 80 HA -0.14 0.53 0.89 -0.75 4.29 4.82 2jsfA6 GLU 80 HB2 -0.09 0.04 -0.01 -0.04 2.09 1.99 2jsfA6 GLU 80 HB3 -0.12 -0.05 0.15 -0.04 1.99 1.93 2jsfA6 GLU 80 HG2 -0.08 -0.01 -0.08 -0.04 2.34 2.13 2jsfA6 GLU 80 HG3 -0.09 0.04 -0.15 -0.04 2.34 2.10 2jsfA6 ALA 81 H -0.15 0.64 0.42 -0.55 8.40 8.77 2jsfA6 ALA 81 HA -0.16 -0.23 1.16 -0.75 4.34 4.35 2jsfA6 ALA 81 HB3 -0.16 0.03 -0.00 -0.04 1.41 1.23 2jsfA6 GLU 82 H -0.07 0.42 0.02 -0.55 8.60 8.43 2jsfA6 GLU 82 HA -0.07 0.20 0.75 -0.75 4.29 4.42 2jsfA6 GLU 82 HB2 -0.06 -0.06 -0.10 -0.04 2.09 1.82 2jsfA6 GLU 82 HB3 -0.05 -0.11 0.08 -0.04 1.99 1.87 2jsfA6 GLU 82 HG2 -0.05 -0.04 -0.13 -0.04 2.34 2.07 2jsfA6 GLU 82 HG3 -0.08 0.27 -0.24 -0.04 2.34 2.25 2jsfA6 PRO 83 HA 0.00 0.01 0.45 -0.51 4.44 4.39 2jsfA6 PRO 83 HB2 0.01 0.02 -0.14 -0.04 2.28 2.13 2jsfA6 PRO 83 HB3 0.02 -0.03 0.02 -0.04 2.02 1.98 2jsfA6 PRO 83 HG2 -0.08 0.09 0.06 -0.04 2.03 2.06 2jsfA6 PRO 83 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.96 2jsfA6 PRO 83 HD2 -0.08 0.43 0.45 -0.04 3.68 4.43 2jsfA6 PRO 83 HD3 -0.09 0.18 0.30 -0.04 3.65 4.00 2jsfA6 PRO 84 HA 0.02 0.08 0.44 -0.51 4.44 4.46 2jsfA6 PRO 84 HB2 0.11 0.13 0.15 -0.04 2.28 2.63 2jsfA6 PRO 84 HB3 0.07 -0.13 0.24 -0.04 2.02 2.16 2jsfA6 PRO 84 HG2 0.07 0.07 0.10 -0.04 2.03 2.23 2jsfA6 PRO 84 HG3 0.07 0.08 0.12 -0.04 2.03 2.25 2jsfA6 PRO 84 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 2jsfA6 PRO 84 HD3 0.04 0.11 0.27 -0.04 3.65 4.02 2jsfA6 PHE 85 H 0.10 0.16 -0.02 -0.55 8.34 8.03 2jsfA6 PHE 85 HA -0.00 0.05 0.33 -0.75 4.62 4.25 2jsfA6 PHE 85 HB2 0.01 -0.06 -0.70 -0.04 3.15 2.36 2jsfA6 PHE 85 HB3 -0.01 -0.07 -0.07 -0.04 3.06 2.87 2jsfA6 PHE 85 HD2 -0.02 -0.05 0.10 -0.04 7.28 7.26 2jsfA6 PHE 85 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 2jsfA6 PHE 85 HZ -0.01 -0.05 0.00 -0.04 7.32 7.22 2jsfA6 GLY 86 H 0.23 0.37 0.24 -0.55 8.43 8.72 2jsfA6 GLY 86 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 2jsfA6 GLY 86 HA3 0.09 0.06 0.63 -0.51 4.01 4.27 2jsfA6 ASP 87 H 0.11 0.09 0.18 -0.55 8.40 8.23 2jsfA6 ASP 87 HA 0.03 0.07 0.47 -0.75 4.63 4.45 2jsfA6 ASP 87 HB2 0.11 -0.03 0.19 -0.04 2.71 2.93 2jsfA6 ASP 87 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 2jsfA6 SER 88 H -0.16 0.32 0.27 -0.55 8.46 8.34 2jsfA6 SER 88 HA -0.05 0.19 0.80 -0.75 4.49 4.67 2jsfA6 SER 88 HB2 0.08 0.09 0.11 -0.04 3.95 4.19 2jsfA6 SER 88 HB3 0.05 -0.05 -0.07 -0.04 3.93 3.81 2jsfA6 TYR 89 H 0.22 0.26 -0.03 -0.55 8.29 8.19 2jsfA6 TYR 89 HA 0.07 0.28 0.69 -0.75 4.56 4.85 2jsfA6 TYR 89 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 2jsfA6 TYR 89 HB3 0.01 0.01 -0.13 -0.04 2.98 2.83 2jsfA6 TYR 89 HD2 0.04 0.06 -0.08 -0.04 7.15 7.13 2jsfA6 TYR 89 HE2 0.04 0.05 -0.09 -0.04 6.85 6.80 2jsfA6 ILE 90 H 0.04 0.85 0.28 -0.55 8.25 8.88 2jsfA6 ILE 90 HA -0.13 -0.03 0.41 -0.75 4.18 3.68 2jsfA6 ILE 90 HB -0.06 0.02 0.16 -0.04 1.89 1.97 2jsfA6 ILE 90 HG12 0.08 -0.01 -0.09 -0.04 1.49 1.43 2jsfA6 ILE 90 HG13 0.02 -0.05 -0.14 -0.04 1.21 1.00 2jsfA6 ILE 90 HG23 -0.42 -0.02 -0.26 -0.04 0.93 0.19 2jsfA6 ILE 90 HD13 -0.05 0.06 -0.04 -0.04 0.88 0.81 2jsfA6 ILE 91 H -0.33 0.38 0.10 -0.55 8.25 7.85 2jsfA6 ILE 91 HA -0.16 0.27 0.72 -0.75 4.18 4.25 2jsfA6 ILE 91 HB -0.18 -0.02 0.17 -0.04 1.89 1.81 2jsfA6 ILE 91 HG12 -0.05 0.08 -0.05 -0.04 1.49 1.42 2jsfA6 ILE 91 HG13 -0.05 -0.01 -0.25 -0.04 1.21 0.87 2jsfA6 ILE 91 HG23 -0.11 0.05 -0.23 -0.04 0.93 0.61 2jsfA6 ILE 91 HD13 -0.03 -0.07 -0.38 -0.04 0.88 0.36 2jsfA6 ILE 92 H -0.17 0.53 0.06 -0.55 8.25 8.13 2jsfA6 ILE 92 HA -0.36 0.32 0.79 -0.75 4.18 4.18 2jsfA6 ILE 92 HB -0.13 -0.08 -0.15 -0.04 1.89 1.49 2jsfA6 ILE 92 HG12 -0.10 0.12 -0.07 -0.04 1.49 1.40 2jsfA6 ILE 92 HG13 -0.40 -0.01 -0.58 -0.04 1.21 0.18 2jsfA6 ILE 92 HG23 -0.27 -0.01 -0.28 -0.04 0.93 0.33 2jsfA6 ILE 92 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 2jsfA6 GLY 93 H -0.49 0.50 0.02 -0.55 8.43 7.91 2jsfA6 GLY 93 HA2 -0.14 0.10 0.23 -0.51 4.01 3.69 2jsfA6 GLY 93 HA3 0.16 0.16 0.49 -0.51 4.01 4.32 2jsfA6 VAL 94 H 0.16 0.32 -0.16 -0.55 8.24 8.01 2jsfA6 VAL 94 HA 0.02 0.16 0.82 -0.75 4.13 4.38 2jsfA6 VAL 94 HB 0.05 -0.02 0.03 -0.04 2.12 2.15 2jsfA6 VAL 94 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 2jsfA6 VAL 94 HG23 0.13 0.02 0.04 -0.04 0.95 1.10 2jsfA6 GLU 95 H 0.02 0.14 0.12 -0.55 8.60 8.33 2jsfA6 GLU 95 HA 0.02 0.05 0.38 -0.75 4.29 3.98 2jsfA6 GLU 95 HB2 0.02 -0.04 0.18 -0.04 2.09 2.21 2jsfA6 GLU 95 HB3 0.02 0.04 0.01 -0.04 1.99 2.01 2jsfA6 GLU 95 HG2 0.01 0.02 0.08 -0.04 2.34 2.40 2jsfA6 GLU 95 HG3 0.01 -0.00 0.09 -0.04 2.34 2.40 2jsfA6 PRO 96 HA 0.03 -0.03 0.37 -0.51 4.44 4.30 2jsfA6 PRO 96 HB2 0.05 0.20 0.04 -0.04 2.28 2.53 2jsfA6 PRO 96 HB3 0.03 -0.07 0.13 -0.04 2.02 2.07 2jsfA6 PRO 96 HG2 0.06 0.23 0.02 -0.04 2.03 2.30 2jsfA6 PRO 96 HG3 0.04 -0.03 0.05 -0.04 2.03 2.05 2jsfA6 PRO 96 HD2 0.04 -0.14 -0.32 -0.04 3.68 3.22 2jsfA6 PRO 96 HD3 0.03 0.07 0.07 -0.04 3.65 3.78 2jsfA6 GLY 97 H 0.06 0.97 -0.41 -0.55 8.43 8.51 2jsfA6 GLY 97 HA2 0.05 0.01 0.46 -0.51 4.01 4.02 2jsfA6 GLY 97 HA3 0.07 -0.00 0.54 -0.51 4.01 4.10 2jsfA6 GLN 98 H 0.05 0.22 0.06 -0.55 8.47 8.26 2jsfA6 GLN 98 HA 0.10 0.07 0.90 -0.75 4.36 4.68 2jsfA6 GLN 98 HB2 0.01 -0.09 -1.10 -0.04 2.15 0.93 2jsfA6 GLN 98 HB3 0.02 -0.06 -0.76 -0.04 2.02 1.18 2jsfA6 GLN 98 HG2 -0.01 -0.00 -0.49 -0.04 2.40 1.85 2jsfA6 GLN 98 HG3 -0.06 -0.05 -0.20 -0.04 2.39 2.05 2jsfA6 GLN 98 HE21 -0.02 0.41 0.11 -0.04 6.97 7.42 2jsfA6 GLN 98 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 2jsfA6 LEU 99 H -0.01 0.81 0.36 -0.55 8.37 8.98 2jsfA6 LEU 99 HA 0.03 0.19 0.76 -0.75 4.35 4.57 2jsfA6 LEU 99 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 2jsfA6 LEU 99 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2jsfA6 LEU 99 HG 0.12 0.11 -0.13 -0.04 1.64 1.70 2jsfA6 LEU 99 HD13 0.14 -0.16 -0.33 -0.04 0.93 0.55 2jsfA6 LEU 99 HD23 0.05 0.00 0.08 -0.04 0.89 0.98 2jsfA6 LYS 100 H 0.02 0.20 0.15 -0.55 8.42 8.23 2jsfA6 LYS 100 HA -0.03 0.25 0.64 -0.75 4.32 4.43 2jsfA6 LYS 100 HB2 0.01 -0.03 -0.28 -0.04 1.87 1.53 2jsfA6 LYS 100 HB3 0.05 -0.05 -0.11 -0.04 1.79 1.64 2jsfA6 LYS 100 HG2 0.04 -0.03 -0.11 -0.04 1.46 1.32 2jsfA6 LYS 100 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 2jsfA6 LYS 100 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2jsfA6 LYS 100 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 2jsfA6 LYS 100 HE2 -0.07 0.15 0.02 -0.04 2.99 3.05 2jsfA6 LYS 100 HE3 -0.07 -0.07 -0.02 -0.04 2.99 2.79 2jsfA6 LEU 101 H 0.03 0.49 0.05 -0.55 8.37 8.39 2jsfA6 LEU 101 HA 0.10 0.14 0.90 -0.75 4.35 4.73 2jsfA6 LEU 101 HB2 0.02 -0.04 0.14 -0.04 1.64 1.71 2jsfA6 LEU 101 HB3 0.09 -0.03 0.07 -0.04 1.64 1.73 2jsfA6 LEU 101 HG 0.04 0.27 -0.71 -0.04 1.64 1.19 2jsfA6 LEU 101 HD13 -0.06 -0.02 -0.23 -0.04 0.93 0.57 2jsfA6 LEU 101 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 2jsfA6 ASN 102 H 0.15 0.16 0.13 -0.55 8.53 8.42 2jsfA6 ASN 102 HA -0.14 0.22 0.66 -0.75 4.76 4.75 2jsfA6 ASN 102 HB2 0.26 0.01 -0.01 -0.04 2.88 3.10 2jsfA6 ASN 102 HB3 0.09 -0.01 0.13 -0.04 2.79 2.97 2jsfA6 ASN 102 HD21 -1.96 0.01 -0.35 -0.04 7.03 4.70 2jsfA6 ASN 102 HD22 -0.62 -0.06 -0.18 -0.04 7.74 6.84 2jsfA6 TRP 103 H 0.04 0.91 0.45 -0.55 7.97 8.83 2jsfA6 TRP 103 HA 0.00 0.15 0.91 -0.75 4.62 4.93 2jsfA6 TRP 103 HB2 -0.03 0.01 -0.05 -0.04 3.23 3.11 2jsfA6 TRP 103 HB3 -0.06 -0.03 0.16 -0.04 3.23 3.26 2jsfA6 TRP 103 HD1 -0.06 -0.02 -0.16 -0.04 7.22 6.94 2jsfA6 TRP 103 HE1 -0.04 0.02 -0.14 -0.04 10.20 10.01 2jsfA6 TRP 103 HE3 0.01 0.03 -0.07 -0.04 7.59 7.53 2jsfA6 TRP 103 HZ2 0.00 -0.06 -0.15 -0.04 7.44 7.19 2jsfA6 TRP 103 HZ3 0.02 -0.06 0.02 -0.04 7.13 7.07 2jsfA6 TRP 103 HH2 0.02 -0.05 0.04 -0.04 7.19 7.16 2jsfA6 PHE 104 H -0.37 0.20 0.03 -0.55 8.34 7.65 2jsfA6 PHE 104 HA -0.14 0.11 0.44 -0.75 4.62 4.28 2jsfA6 PHE 104 HB2 -0.19 -0.01 0.01 -0.04 3.15 2.92 2jsfA6 PHE 104 HB3 -0.33 0.01 0.18 -0.04 3.06 2.88 2jsfA6 PHE 104 HD2 -0.12 -0.00 -0.07 -0.04 7.28 7.05 2jsfA6 PHE 104 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 2jsfA6 PHE 104 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.18 2jsfA6 LYS 105 H -0.12 0.69 0.04 -0.55 8.42 8.47 2jsfA6 LYS 105 HA -0.23 0.06 0.44 -0.75 4.32 3.83 2jsfA6 LYS 105 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 2jsfA6 LYS 105 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.69 2jsfA6 LYS 105 HG2 0.28 -0.05 -0.13 -0.04 1.46 1.51 2jsfA6 LYS 105 HG3 0.17 0.01 -0.08 -0.04 1.46 1.51 2jsfA6 LYS 105 HD2 -0.04 0.10 -0.03 -0.04 1.69 1.67 2jsfA6 LYS 105 HD3 -0.12 0.02 -0.09 -0.04 1.68 1.44 2jsfA6 LYS 105 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2jsfA6 LYS 105 HE3 0.22 -0.03 -0.07 -0.04 2.99 3.08 2jsfA6 LYS 106 H -0.37 0.26 0.14 -0.55 8.42 7.89 2jsfA6 LYS 106 HA -0.26 0.08 0.86 -0.75 4.32 4.26 2jsfA6 LYS 106 HB2 -0.25 -0.03 -0.00 -0.04 1.87 1.55 2jsfA6 LYS 106 HB3 -1.16 0.03 -0.10 -0.04 1.79 0.51 2jsfA6 LYS 106 HG2 -0.22 0.02 0.18 -0.04 1.46 1.39 2jsfA6 LYS 106 HG3 -0.10 -0.04 -0.04 -0.04 1.46 1.23 2jsfA6 LYS 106 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 2jsfA6 LYS 106 HD3 -0.07 0.03 0.00 -0.04 1.68 1.60 2jsfA6 LYS 106 HE2 -0.07 0.07 0.04 -0.04 2.99 2.99 2jsfA6 LYS 106 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2jsfA6 GLY 107 H 0.01 0.13 0.10 -0.55 8.43 8.12 2jsfA6 GLY 107 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 2jsfA6 GLY 107 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 2jsfA6 SER 108 H 0.02 0.01 0.20 -0.55 8.46 8.15 2jsfA6 SER 108 HA 0.03 0.09 0.34 -0.75 4.49 4.20 2jsfA6 SER 108 HB2 0.10 -0.05 -0.76 -0.04 3.95 3.20 2jsfA6 SER 108 HB3 0.05 -0.05 -0.13 -0.04 3.93 3.76 2jsfA6 SER 109 H 0.03 0.01 0.15 -0.55 8.46 8.11 2jsfA6 SER 109 HA 0.03 0.15 0.66 -0.75 4.49 4.58 2jsfA6 SER 109 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 2jsfA6 SER 109 HB3 0.05 -0.06 0.01 -0.04 3.93 3.89 2jsfA6 LEU 110 H 0.03 0.26 0.10 -0.55 8.37 8.21 2jsfA6 LEU 110 HA 0.05 0.16 0.71 -0.75 4.35 4.51 2jsfA6 LEU 110 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 2jsfA6 LEU 110 HB3 0.02 -0.00 0.23 -0.04 1.64 1.85 2jsfA6 LEU 110 HG 0.02 -0.00 -0.28 -0.04 1.64 1.33 2jsfA6 LEU 110 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2jsfA6 LEU 110 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2jsfA6 GLU 111 H 0.08 0.16 -0.63 -0.55 8.60 7.66 2jsfA6 GLU 111 HA -0.02 0.06 0.40 -0.75 4.29 3.98 2jsfA6 GLU 111 HB2 -0.01 0.30 -0.03 -0.04 2.09 2.31 2jsfA6 GLU 111 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.81 2jsfA6 GLU 111 HG2 -0.09 -0.04 0.01 -0.04 2.34 2.18 2jsfA6 GLU 111 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 2jsfA6 HIS 112 H -0.18 0.20 -0.02 -0.55 8.41 7.87 2jsfA6 HIS 112 HA -0.03 0.23 0.80 -0.75 4.63 4.88 2jsfA6 HIS 112 HB2 -0.04 0.01 0.18 -0.04 3.26 3.38 2jsfA6 HIS 112 HB3 -0.03 0.00 -0.01 -0.04 3.20 3.12 2jsfA6 HIS 112 HD2 -0.15 -0.03 0.09 -0.04 6.97 6.84 2jsfA6 HIS 112 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.67 2jsfA6 HIS 113 H -0.10 0.21 -0.42 -0.55 8.41 7.55 2jsfA6 HIS 113 HA -0.10 0.12 0.80 -0.75 4.63 4.69 2jsfA6 HIS 113 HB2 -0.22 -0.09 0.02 -0.04 3.26 2.94 2jsfA6 HIS 113 HB3 -0.10 0.08 0.18 -0.04 3.20 3.32 2jsfA6 HIS 113 HD2 -0.16 -0.02 -0.07 -0.04 6.97 6.67 2jsfA6 HIS 113 HE1 0.11 -0.01 -0.25 -0.04 7.75 7.56 2jsfA6 HIS 114 H 0.09 0.10 -0.02 -0.55 8.41 8.04 2jsfA6 HIS 114 HA 0.00 0.26 0.92 -0.75 4.63 5.06 2jsfA6 HIS 114 HB2 -0.12 -0.04 -0.04 -0.04 3.26 3.03 2jsfA6 HIS 114 HB3 -0.34 0.01 0.03 -0.04 3.20 2.86 2jsfA6 HIS 114 HD2 -0.02 0.03 0.08 -0.04 6.97 7.02 2jsfA6 HIS 114 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2jsfA6 HIS 115 H 0.04 0.06 0.15 -0.55 8.41 8.12 2jsfA6 HIS 115 HA -0.07 0.12 0.46 -0.75 4.63 4.38 2jsfA6 HIS 115 HB2 0.20 -0.04 0.12 -0.04 3.26 3.50 2jsfA6 HIS 115 HB3 -0.11 0.03 0.10 -0.04 3.20 3.18 2jsfA6 HIS 115 HD2 -0.05 0.07 -0.05 -0.04 6.97 6.88 2jsfA6 HIS 115 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2jsfA6 HIS 116 H 0.22 -0.07 -0.51 -0.55 8.41 7.51 2jsfA6 HIS 116 HA -0.23 0.21 0.78 -0.75 4.63 4.63 2jsfA6 HIS 116 HB2 -0.01 -0.06 -0.04 -0.04 3.26 3.11 2jsfA6 HIS 116 HB3 0.14 0.03 0.04 -0.04 3.20 3.37 2jsfA6 HIS 116 HD2 0.04 0.00 0.01 -0.04 6.97 6.98 2jsfA6 HIS 116 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 2jsfA6 HIS 117 H 0.39 0.21 0.00 -0.55 8.41 8.47 2jsfA6 HIS 117 HA -0.35 0.10 0.21 -0.75 4.63 3.85 2jsfA6 HIS 117 HB2 -0.06 -0.01 0.01 -0.04 3.26 3.17 2jsfA6 HIS 117 HB3 0.01 0.29 -0.11 -0.04 3.20 3.34 2jsfA6 HIS 117 HD2 0.02 0.04 -0.14 -0.04 6.97 6.85 2jsfA6 HIS 117 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71