============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 20 0.840 4.931 -17.876 15.328 -99.200 -91.000 HIS 40 0.900 8.850 7.203 5.807 -99.200 -91.000 PHE 43 1.000 13.594 5.396 10.067 -99.200 -91.000 TYR 51 0.840 11.216 0.373 7.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytwA8 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2ytwA8 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2ytwA8 SER 2 H 0.00 0.15 0.12 -0.55 8.46 8.19 2ytwA8 SER 2 HA 0.00 0.22 0.93 -0.75 4.49 4.88 2ytwA8 SER 2 HB2 0.00 -0.07 -0.07 -0.04 3.95 3.77 2ytwA8 SER 2 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2ytwA8 SER 3 H 0.00 0.21 0.02 -0.55 8.46 8.15 2ytwA8 SER 3 HA 0.00 0.20 0.89 -0.75 4.49 4.83 2ytwA8 SER 3 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2ytwA8 SER 3 HB3 0.00 0.01 0.15 -0.04 3.93 4.06 2ytwA8 GLY 4 H 0.00 0.16 -0.26 -0.55 8.43 7.79 2ytwA8 GLY 4 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 2ytwA8 GLY 4 HA3 0.01 0.07 0.39 -0.51 4.01 3.96 2ytwA8 SER 5 H 0.00 0.20 -0.01 -0.55 8.46 8.11 2ytwA8 SER 5 HA 0.00 0.21 0.98 -0.75 4.49 4.93 2ytwA8 SER 5 HB2 0.00 0.02 0.18 -0.04 3.95 4.12 2ytwA8 SER 5 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2ytwA8 SER 6 H 0.01 0.26 0.06 -0.55 8.46 8.23 2ytwA8 SER 6 HA 0.00 0.23 0.90 -0.75 4.49 4.87 2ytwA8 SER 6 HB2 0.01 -0.01 -0.14 -0.04 3.95 3.77 2ytwA8 SER 6 HB3 0.01 -0.05 -0.12 -0.04 3.93 3.72 2ytwA8 GLY 7 H 0.00 0.18 -0.02 -0.55 8.43 8.05 2ytwA8 GLY 7 HA2 0.01 0.03 0.44 -0.51 4.01 3.97 2ytwA8 GLY 7 HA3 0.00 0.09 0.33 -0.51 4.01 3.93 2ytwA8 ARG 8 H 0.01 0.18 0.06 -0.55 8.46 8.15 2ytwA8 ARG 8 HA 0.00 0.16 0.97 -0.75 4.34 4.73 2ytwA8 ARG 8 HB2 0.00 -0.05 -0.08 -0.04 1.90 1.73 2ytwA8 ARG 8 HB3 0.01 0.02 0.06 -0.04 1.80 1.84 2ytwA8 ARG 8 HG2 0.00 0.05 -0.13 -0.04 1.67 1.55 2ytwA8 ARG 8 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2ytwA8 ARG 8 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2ytwA8 ARG 8 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 2ytwA8 GLN 9 H 0.00 0.09 0.08 -0.55 8.47 8.10 2ytwA8 GLN 9 HA 0.01 0.10 0.50 -0.75 4.36 4.21 2ytwA8 GLN 9 HB2 0.01 -0.07 -0.43 -0.04 2.15 1.62 2ytwA8 GLN 9 HB3 0.00 0.06 -0.03 -0.04 2.02 2.02 2ytwA8 GLN 9 HG2 0.01 0.04 0.06 -0.04 2.40 2.46 2ytwA8 GLN 9 HG3 0.01 0.02 0.11 -0.04 2.39 2.49 2ytwA8 GLN 9 HE21 0.00 0.15 -0.04 -0.04 6.97 7.04 2ytwA8 GLN 9 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2ytwA8 ALA 10 H 0.00 -0.01 0.12 -0.55 8.40 7.97 2ytwA8 ALA 10 HA 0.00 0.02 0.35 -0.75 4.34 3.95 2ytwA8 ALA 10 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 2ytwA8 LYS 11 H 0.00 0.19 0.18 -0.55 8.42 8.24 2ytwA8 LYS 11 HA 0.00 0.16 0.89 -0.75 4.32 4.61 2ytwA8 LYS 11 HB2 0.00 0.01 0.02 -0.04 1.87 1.85 2ytwA8 LYS 11 HB3 0.00 0.01 -0.07 -0.04 1.79 1.69 2ytwA8 LYS 11 HG2 0.00 0.04 0.15 -0.04 1.46 1.62 2ytwA8 LYS 11 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2ytwA8 LYS 11 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2ytwA8 LYS 11 HD3 0.00 -0.10 -0.12 -0.04 1.68 1.41 2ytwA8 LYS 11 HE2 0.00 -0.06 0.06 -0.04 2.99 2.95 2ytwA8 LYS 11 HE3 0.00 0.05 0.05 -0.04 2.99 3.06 2ytwA8 GLY 12 H 0.00 0.09 0.09 -0.55 8.43 8.07 2ytwA8 GLY 12 HA2 0.00 -0.04 0.44 -0.51 4.01 3.90 2ytwA8 GLY 12 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 2ytwA8 LYS 13 H 0.00 0.04 0.11 -0.55 8.42 8.02 2ytwA8 LYS 13 HA 0.00 0.19 0.70 -0.75 4.32 4.46 2ytwA8 LYS 13 HB2 0.00 -0.09 0.15 -0.04 1.87 1.89 2ytwA8 LYS 13 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 2ytwA8 LYS 13 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2ytwA8 LYS 13 HG3 0.00 0.11 0.00 -0.04 1.46 1.53 2ytwA8 LYS 13 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2ytwA8 LYS 13 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 2ytwA8 LYS 13 HE2 0.00 -0.06 0.04 -0.04 2.99 2.92 2ytwA8 LYS 13 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2ytwA8 ALA 14 H 0.00 0.08 0.11 -0.55 8.40 8.04 2ytwA8 ALA 14 HA 0.00 0.17 0.58 -0.75 4.34 4.35 2ytwA8 ALA 14 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2ytwA8 ILE 15 H 0.00 0.14 0.06 -0.55 8.25 7.90 2ytwA8 ILE 15 HA 0.00 0.22 0.84 -0.75 4.18 4.49 2ytwA8 ILE 15 HB 0.00 -0.02 0.24 -0.04 1.89 2.07 2ytwA8 ILE 15 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 2ytwA8 ILE 15 HG13 0.00 0.06 -0.21 -0.04 1.21 1.02 2ytwA8 ILE 15 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 2ytwA8 ILE 15 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 2ytwA8 THR 16 H 0.00 0.35 -0.13 -0.55 8.28 7.95 2ytwA8 THR 16 HA 0.00 0.15 0.78 -0.75 4.39 4.57 2ytwA8 THR 16 HB 0.01 0.12 0.04 -0.04 4.32 4.44 2ytwA8 THR 16 HG23 0.00 0.04 -0.04 -0.04 1.22 1.19 2ytwA8 LYS 17 H 0.01 0.07 0.06 -0.55 8.42 8.00 2ytwA8 LYS 17 HA 0.01 0.11 0.44 -0.75 4.32 4.12 2ytwA8 LYS 17 HB2 0.02 -0.05 -0.20 -0.04 1.87 1.60 2ytwA8 LYS 17 HB3 0.01 0.16 -0.45 -0.04 1.79 1.47 2ytwA8 LYS 17 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 2ytwA8 LYS 17 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 2ytwA8 LYS 17 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2ytwA8 LYS 17 HD3 0.01 0.17 -0.31 -0.04 1.68 1.51 2ytwA8 LYS 17 HE2 0.00 -0.06 -0.09 -0.04 2.99 2.80 2ytwA8 LYS 17 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 2ytwA8 LYS 18 H 0.02 0.85 0.20 -0.55 8.42 8.92 2ytwA8 LYS 18 HA 0.02 0.11 0.93 -0.75 4.32 4.63 2ytwA8 LYS 18 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 2ytwA8 LYS 18 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.66 2ytwA8 LYS 18 HG2 0.01 0.18 0.01 -0.04 1.46 1.62 2ytwA8 LYS 18 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 2ytwA8 LYS 18 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2ytwA8 LYS 18 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 2ytwA8 LYS 18 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 2ytwA8 LYS 18 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 2ytwA8 LYS 19 H 0.04 0.10 0.07 -0.55 8.42 8.07 2ytwA8 LYS 19 HA 0.09 0.24 0.29 -0.75 4.32 4.19 2ytwA8 LYS 19 HB2 0.03 -0.07 -0.17 -0.04 1.87 1.62 2ytwA8 LYS 19 HB3 0.02 -0.05 -0.15 -0.04 1.79 1.57 2ytwA8 LYS 19 HG2 0.02 -0.10 -0.11 -0.04 1.46 1.23 2ytwA8 LYS 19 HG3 0.01 0.40 -0.26 -0.04 1.46 1.57 2ytwA8 LYS 19 HD2 0.01 -0.04 -0.65 -0.04 1.69 0.97 2ytwA8 LYS 19 HD3 0.04 -0.15 -0.63 -0.04 1.68 0.89 2ytwA8 LYS 19 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.78 2ytwA8 LYS 19 HE3 0.01 0.26 -0.05 -0.04 2.99 3.16 2ytwA8 TYR 20 H 0.08 0.27 0.23 -0.55 8.29 8.32 2ytwA8 TYR 20 HA -0.00 0.03 0.58 -0.75 4.56 4.41 2ytwA8 TYR 20 HB2 -0.00 -0.07 0.16 -0.04 3.06 3.10 2ytwA8 TYR 20 HB3 -0.00 0.19 -0.27 -0.04 2.98 2.86 2ytwA8 TYR 20 HD2 -0.00 0.03 0.04 -0.04 7.15 7.18 2ytwA8 TYR 20 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2ytwA8 ILE 21 H -0.02 0.07 0.16 -0.55 8.25 7.91 2ytwA8 ILE 21 HA -0.49 0.20 0.73 -0.75 4.18 3.87 2ytwA8 ILE 21 HB -0.13 -0.09 0.06 -0.04 1.89 1.69 2ytwA8 ILE 21 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 2ytwA8 ILE 21 HG13 -0.05 -0.01 -0.37 -0.04 1.21 0.74 2ytwA8 ILE 21 HG23 -0.15 0.07 -0.22 -0.04 0.93 0.59 2ytwA8 ILE 21 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 2ytwA8 GLY 22 H 0.10 0.01 0.12 -0.55 8.43 8.11 2ytwA8 GLY 22 HA2 0.10 0.02 0.39 -0.51 4.01 4.01 2ytwA8 GLY 22 HA3 0.06 0.15 0.36 -0.51 4.01 4.07 2ytwA8 ILE 23 H 0.02 0.17 0.07 -0.55 8.25 7.97 2ytwA8 ILE 23 HA -0.02 0.13 0.86 -0.75 4.18 4.39 2ytwA8 ILE 23 HB -0.03 0.01 -0.11 -0.04 1.89 1.71 2ytwA8 ILE 23 HG12 -0.02 0.02 -0.20 -0.04 1.49 1.24 2ytwA8 ILE 23 HG13 -0.00 -0.08 0.03 -0.04 1.21 1.12 2ytwA8 ILE 23 HG23 -0.04 0.03 -0.42 -0.04 0.93 0.46 2ytwA8 ILE 23 HD13 -0.01 -0.00 -0.25 -0.04 0.88 0.57 2ytwA8 ARG 24 H -0.02 0.77 0.34 -0.55 8.46 9.00 2ytwA8 ARG 24 HA 0.00 0.17 1.01 -0.75 4.34 4.77 2ytwA8 ARG 24 HB2 -0.01 -0.09 0.16 -0.04 1.90 1.92 2ytwA8 ARG 24 HB3 0.01 0.04 0.04 -0.04 1.80 1.84 2ytwA8 ARG 24 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 2ytwA8 ARG 24 HG3 0.00 0.06 -0.07 -0.04 1.67 1.62 2ytwA8 ARG 24 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2ytwA8 ARG 24 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2ytwA8 MET 25 H 0.01 0.28 0.22 -0.55 8.47 8.43 2ytwA8 MET 25 HA -0.01 0.19 1.02 -0.75 4.52 4.97 2ytwA8 MET 25 HB2 0.02 -0.05 -0.07 -0.04 2.15 2.00 2ytwA8 MET 25 HB3 0.02 0.08 0.01 -0.04 2.03 2.11 2ytwA8 MET 25 HG2 -0.05 0.06 -0.41 -0.04 2.63 2.20 2ytwA8 MET 25 HG3 -0.01 -0.03 -0.53 -0.04 2.56 1.94 2ytwA8 MET 25 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.94 2ytwA8 MET 26 H 0.15 0.42 0.25 -0.55 8.47 8.74 2ytwA8 MET 26 HA 0.06 0.18 0.97 -0.75 4.52 4.98 2ytwA8 MET 26 HB2 0.06 0.04 0.01 -0.04 2.15 2.23 2ytwA8 MET 26 HB3 0.10 0.03 -0.10 -0.04 2.03 2.02 2ytwA8 MET 26 HG2 0.28 0.03 -0.06 -0.04 2.63 2.84 2ytwA8 MET 26 HG3 0.27 -0.07 0.06 -0.04 2.56 2.78 2ytwA8 MET 26 HE3 -0.26 0.00 -0.07 -0.04 2.10 1.73 2ytwA8 SER 27 H 0.04 0.18 0.14 -0.55 8.46 8.27 2ytwA8 SER 27 HA 0.04 -0.11 0.47 -0.75 4.49 4.13 2ytwA8 SER 27 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 2ytwA8 SER 27 HB3 0.02 -0.00 0.17 -0.04 3.93 4.08 2ytwA8 LEU 28 H 0.05 0.04 0.37 -0.55 8.37 8.29 2ytwA8 LEU 28 HA -0.00 0.04 0.52 -0.75 4.35 4.16 2ytwA8 LEU 28 HB2 0.08 0.01 0.17 -0.04 1.64 1.86 2ytwA8 LEU 28 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 2ytwA8 LEU 28 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 2ytwA8 LEU 28 HD13 0.21 -0.01 -0.33 -0.04 0.93 0.75 2ytwA8 LEU 28 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.74 2ytwA8 THR 29 H -0.03 0.10 0.24 -0.55 8.28 8.04 2ytwA8 THR 29 HA -0.00 0.30 0.97 -0.75 4.39 4.90 2ytwA8 THR 29 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 2ytwA8 THR 29 HG23 -0.01 0.08 -0.07 -0.04 1.22 1.18 2ytwA8 SER 30 H -0.01 0.23 0.21 -0.55 8.46 8.34 2ytwA8 SER 30 HA -0.01 0.20 0.46 -0.75 4.49 4.38 2ytwA8 SER 30 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 2ytwA8 SER 30 HB3 -0.01 0.07 0.04 -0.04 3.93 4.00 2ytwA8 SER 31 H -0.02 0.08 -0.08 -0.55 8.46 7.88 2ytwA8 SER 31 HA -0.03 0.16 0.46 -0.75 4.49 4.32 2ytwA8 SER 31 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 2ytwA8 SER 31 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.86 2ytwA8 LYS 32 H -0.05 -0.02 -0.24 -0.55 8.42 7.55 2ytwA8 LYS 32 HA -0.10 0.12 0.40 -0.75 4.32 3.99 2ytwA8 LYS 32 HB2 -0.07 0.02 0.13 -0.04 1.87 1.90 2ytwA8 LYS 32 HB3 -0.09 -0.14 0.20 -0.04 1.79 1.73 2ytwA8 LYS 32 HG2 -0.16 0.01 -0.01 -0.04 1.46 1.27 2ytwA8 LYS 32 HG3 -0.26 0.04 -0.16 -0.04 1.46 1.04 2ytwA8 LYS 32 HD2 -0.19 0.04 -0.01 -0.04 1.69 1.49 2ytwA8 LYS 32 HD3 -0.12 0.00 0.06 -0.04 1.68 1.58 2ytwA8 LYS 32 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.86 2ytwA8 LYS 32 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2ytwA8 ALA 33 H -0.08 0.66 -0.11 -0.55 8.40 8.33 2ytwA8 ALA 33 HA -0.26 0.05 0.47 -0.75 4.34 3.86 2ytwA8 ALA 33 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2ytwA8 LYS 34 H -0.06 0.55 -0.01 -0.55 8.42 8.35 2ytwA8 LYS 34 HA -0.03 0.06 0.37 -0.75 4.32 3.96 2ytwA8 LYS 34 HB2 -0.03 0.16 0.24 -0.04 1.87 2.19 2ytwA8 LYS 34 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 2ytwA8 LYS 34 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 2ytwA8 LYS 34 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 2ytwA8 LYS 34 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2ytwA8 LYS 34 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2ytwA8 LYS 34 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2ytwA8 LYS 34 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2ytwA8 GLU 35 H -0.10 0.25 -0.66 -0.55 8.60 7.55 2ytwA8 GLU 35 HA -0.06 0.10 0.68 -0.75 4.29 4.26 2ytwA8 GLU 35 HB2 -0.09 0.08 0.10 -0.04 2.09 2.14 2ytwA8 GLU 35 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 2ytwA8 GLU 35 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.21 2ytwA8 GLU 35 HG3 -0.05 -0.07 -0.02 -0.04 2.34 2.16 2ytwA8 LEU 36 H -0.23 0.32 -0.12 -0.55 8.37 7.79 2ytwA8 LEU 36 HA -0.14 -0.02 0.48 -0.75 4.35 3.92 2ytwA8 LEU 36 HB2 -0.71 0.09 0.34 -0.04 1.64 1.31 2ytwA8 LEU 36 HB3 -1.74 -0.01 0.03 -0.04 1.64 -0.12 2ytwA8 LEU 36 HG -0.44 0.11 0.06 -0.04 1.64 1.33 2ytwA8 LEU 36 HD13 -0.70 -0.05 -0.09 -0.04 0.93 0.05 2ytwA8 LEU 36 HD23 -0.63 -0.02 0.05 -0.04 0.89 0.24 2ytwA8 LYS 37 H -0.19 0.36 -0.27 -0.55 8.42 7.76 2ytwA8 LYS 37 HA 0.06 0.31 0.58 -0.75 4.32 4.51 2ytwA8 LYS 37 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 2ytwA8 LYS 37 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 2ytwA8 LYS 37 HG2 0.09 -0.05 -0.05 -0.04 1.46 1.41 2ytwA8 LYS 37 HG3 0.22 0.12 -0.02 -0.04 1.46 1.73 2ytwA8 LYS 37 HD2 0.17 0.12 0.03 -0.04 1.69 1.96 2ytwA8 LYS 37 HD3 0.07 -0.11 -0.05 -0.04 1.68 1.55 2ytwA8 LYS 37 HE2 0.07 0.00 -0.07 -0.04 2.99 2.95 2ytwA8 LYS 37 HE3 0.09 0.06 -0.18 -0.04 2.99 2.92 2ytwA8 ASP 38 H -0.04 0.18 -0.23 -0.55 8.40 7.76 2ytwA8 ASP 38 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2ytwA8 ASP 38 HB2 -0.03 0.14 0.23 -0.04 2.71 3.01 2ytwA8 ASP 38 HB3 -0.03 -0.02 -0.03 -0.04 2.70 2.58 2ytwA8 ARG 39 H -0.03 0.21 -0.58 -0.55 8.46 7.52 2ytwA8 ARG 39 HA -0.10 0.12 0.79 -0.75 4.34 4.40 2ytwA8 ARG 39 HB2 -0.04 0.19 0.14 -0.04 1.90 2.14 2ytwA8 ARG 39 HB3 -0.39 -0.06 -0.04 -0.04 1.80 1.27 2ytwA8 ARG 39 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.51 2ytwA8 ARG 39 HG3 -0.07 -0.01 -0.09 -0.04 1.67 1.46 2ytwA8 ARG 39 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2ytwA8 ARG 39 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 2ytwA8 HIS 40 H 0.10 0.47 -0.05 -0.55 8.41 8.38 2ytwA8 HIS 40 HA 0.04 0.06 0.91 -0.75 4.63 4.89 2ytwA8 HIS 40 HB2 0.09 0.18 0.34 -0.04 3.26 3.82 2ytwA8 HIS 40 HB3 0.13 -0.11 0.14 -0.04 3.20 3.31 2ytwA8 HIS 40 HD2 0.08 -0.02 0.03 -0.04 6.97 7.02 2ytwA8 HIS 40 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.61 2ytwA8 ARG 41 H 0.06 0.22 0.10 -0.55 8.46 8.28 2ytwA8 ARG 41 HA 0.08 0.22 0.39 -0.75 4.34 4.28 2ytwA8 ARG 41 HB2 0.04 -0.00 0.06 -0.04 1.90 1.96 2ytwA8 ARG 41 HB3 0.03 0.05 0.08 -0.04 1.80 1.92 2ytwA8 ARG 41 HG2 0.03 0.02 0.05 -0.04 1.67 1.72 2ytwA8 ARG 41 HG3 0.06 -0.18 0.09 -0.04 1.67 1.60 2ytwA8 ARG 41 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.09 2ytwA8 ARG 41 HD3 0.04 0.04 -0.22 -0.04 3.22 3.05 2ytwA8 ASP 42 H 0.14 -0.03 -0.30 -0.55 8.40 7.66 2ytwA8 ASP 42 HA 0.07 0.04 0.39 -0.75 4.63 4.37 2ytwA8 ASP 42 HB2 0.11 -0.07 0.09 -0.04 2.71 2.80 2ytwA8 ASP 42 HB3 0.13 0.05 -0.04 -0.04 2.70 2.80 2ytwA8 PHE 43 H 0.31 0.20 -0.36 -0.55 8.34 7.93 2ytwA8 PHE 43 HA 0.04 -0.03 0.37 -0.75 4.62 4.25 2ytwA8 PHE 43 HB2 0.08 0.20 0.15 -0.04 3.15 3.53 2ytwA8 PHE 43 HB3 0.04 0.03 -0.03 -0.04 3.06 3.07 2ytwA8 PHE 43 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 2ytwA8 PHE 43 HE2 0.11 -0.04 -0.10 -0.04 7.38 7.31 2ytwA8 PHE 43 HZ 0.06 -0.13 -0.14 -0.04 7.32 7.07 2ytwA8 PRO 44 HA -0.01 0.09 0.43 -0.51 4.44 4.44 2ytwA8 PRO 44 HB2 -0.06 -0.12 0.11 -0.04 2.28 2.17 2ytwA8 PRO 44 HB3 -0.10 0.04 0.15 -0.04 2.02 2.08 2ytwA8 PRO 44 HG2 -0.29 -0.06 -0.01 -0.04 2.03 1.63 2ytwA8 PRO 44 HG3 -0.29 0.04 0.14 -0.04 2.03 1.88 2ytwA8 PRO 44 HD2 -1.42 0.05 0.17 -0.04 3.68 2.43 2ytwA8 PRO 44 HD3 -0.40 0.24 0.24 -0.04 3.65 3.68 2ytwA8 ASP 45 H 0.00 0.08 0.07 -0.55 8.40 8.01 2ytwA8 ASP 45 HA 0.07 0.26 0.67 -0.75 4.63 4.88 2ytwA8 ASP 45 HB2 0.03 0.03 0.08 -0.04 2.71 2.80 2ytwA8 ASP 45 HB3 0.02 -0.04 0.15 -0.04 2.70 2.78 2ytwA8 VAL 46 H 0.08 0.32 -0.67 -0.55 8.24 7.42 2ytwA8 VAL 46 HA 0.05 0.21 0.83 -0.75 4.13 4.46 2ytwA8 VAL 46 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 2ytwA8 VAL 46 HG13 -0.01 0.05 -0.22 -0.04 0.97 0.75 2ytwA8 VAL 46 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 2ytwA8 ILE 47 H 0.06 0.15 0.06 -0.55 8.25 7.98 2ytwA8 ILE 47 HA 0.15 0.14 0.49 -0.75 4.18 4.20 2ytwA8 ILE 47 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 2ytwA8 ILE 47 HG12 0.04 0.04 -0.23 -0.04 1.49 1.30 2ytwA8 ILE 47 HG13 0.04 0.01 -0.15 -0.04 1.21 1.07 2ytwA8 ILE 47 HG23 0.06 0.05 -0.25 -0.04 0.93 0.74 2ytwA8 ILE 47 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2ytwA8 SER 48 H 0.06 0.14 -0.04 -0.55 8.46 8.08 2ytwA8 SER 48 HA 0.04 0.10 0.64 -0.75 4.49 4.52 2ytwA8 SER 48 HB2 0.03 0.01 0.12 -0.04 3.95 4.06 2ytwA8 SER 48 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 2ytwA8 GLY 49 H 0.05 0.23 0.01 -0.55 8.43 8.17 2ytwA8 GLY 49 HA2 0.03 -0.01 0.08 -0.51 4.01 3.59 2ytwA8 GLY 49 HA3 0.03 0.32 0.53 -0.51 4.01 4.39 2ytwA8 ALA 50 H 0.03 0.33 0.09 -0.55 8.40 8.31 2ytwA8 ALA 50 HA 0.07 0.08 0.94 -0.75 4.34 4.68 2ytwA8 ALA 50 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 2ytwA8 TYR 51 H 0.17 0.18 0.16 -0.55 8.29 8.24 2ytwA8 TYR 51 HA 0.04 0.44 0.86 -0.75 4.56 5.16 2ytwA8 TYR 51 HB2 0.11 -0.01 0.00 -0.04 3.06 3.13 2ytwA8 TYR 51 HB3 0.04 0.01 0.18 -0.04 2.98 3.17 2ytwA8 TYR 51 HD2 0.15 -0.04 -0.10 -0.04 7.15 7.12 2ytwA8 TYR 51 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2ytwA8 ILE 52 H -0.36 0.52 0.30 -0.55 8.25 8.16 2ytwA8 ILE 52 HA -0.19 0.18 0.80 -0.75 4.18 4.21 2ytwA8 ILE 52 HB -0.22 -0.11 0.20 -0.04 1.89 1.71 2ytwA8 ILE 52 HG12 -0.09 -0.01 -0.21 -0.04 1.49 1.14 2ytwA8 ILE 52 HG13 -0.11 0.05 -0.14 -0.04 1.21 0.97 2ytwA8 ILE 52 HG23 -0.12 0.01 -0.34 -0.04 0.93 0.44 2ytwA8 ILE 52 HD13 -0.08 0.08 -0.14 -0.04 0.88 0.70 2ytwA8 ILE 53 H -0.16 0.76 0.42 -0.55 8.25 8.72 2ytwA8 ILE 53 HA -0.20 0.13 0.75 -0.75 4.18 4.11 2ytwA8 ILE 53 HB -0.01 0.01 -0.05 -0.04 1.89 1.80 2ytwA8 ILE 53 HG12 0.27 0.02 -0.13 -0.04 1.49 1.61 2ytwA8 ILE 53 HG13 0.02 0.00 -0.07 -0.04 1.21 1.13 2ytwA8 ILE 53 HG23 0.07 0.00 0.02 -0.04 0.93 0.98 2ytwA8 ILE 53 HD13 0.11 -0.00 -0.19 -0.04 0.88 0.76 2ytwA8 GLU 54 H -0.08 0.27 0.13 -0.55 8.60 8.38 2ytwA8 GLU 54 HA -0.04 0.05 0.38 -0.75 4.29 3.92 2ytwA8 GLU 54 HB2 -0.01 0.27 0.05 -0.04 2.09 2.35 2ytwA8 GLU 54 HB3 -0.01 -0.09 -0.13 -0.04 1.99 1.72 2ytwA8 GLU 54 HG2 -0.00 -0.06 -0.29 -0.04 2.34 1.94 2ytwA8 GLU 54 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2ytwA8 VAL 55 H -0.03 0.20 0.03 -0.55 8.24 7.89 2ytwA8 VAL 55 HA -0.03 0.07 1.04 -0.75 4.13 4.46 2ytwA8 VAL 55 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 2ytwA8 VAL 55 HG13 -0.03 0.08 -0.12 -0.04 0.97 0.86 2ytwA8 VAL 55 HG23 -0.05 -0.03 -0.39 -0.04 0.95 0.44 2ytwA8 ILE 56 H -0.00 0.09 -0.08 -0.55 8.25 7.71 2ytwA8 ILE 56 HA 0.01 0.01 0.33 -0.75 4.18 3.78 2ytwA8 ILE 56 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 2ytwA8 ILE 56 HG12 0.02 -0.08 -0.20 -0.04 1.49 1.19 2ytwA8 ILE 56 HG13 0.04 -0.02 -0.04 -0.04 1.21 1.15 2ytwA8 ILE 56 HG23 0.04 0.07 -0.05 -0.04 0.93 0.94 2ytwA8 ILE 56 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2ytwA8 PRO 57 HA -0.00 0.06 0.49 -0.51 4.44 4.48 2ytwA8 PRO 57 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 2ytwA8 PRO 57 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 2ytwA8 PRO 57 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2ytwA8 PRO 57 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2ytwA8 PRO 57 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 2ytwA8 PRO 57 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2ytwA8 ASP 58 H 0.00 0.13 0.18 -0.55 8.40 8.16 2ytwA8 ASP 58 HA 0.01 0.01 0.33 -0.75 4.63 4.23 2ytwA8 ASP 58 HB2 0.02 -0.07 -0.25 -0.04 2.71 2.37 2ytwA8 ASP 58 HB3 0.04 0.15 0.18 -0.04 2.70 3.03 2ytwA8 THR 59 H -0.01 0.03 -0.15 -0.55 8.28 7.60 2ytwA8 THR 59 HA -0.07 0.28 0.89 -0.75 4.39 4.73 2ytwA8 THR 59 HB -0.14 -0.06 -0.08 -0.04 4.32 3.99 2ytwA8 THR 59 HG23 0.03 0.02 -0.40 -0.04 1.22 0.83 2ytwA8 PRO 60 HA -0.06 0.10 0.44 -0.51 4.44 4.42 2ytwA8 PRO 60 HB2 -0.09 -0.20 -0.01 -0.04 2.28 1.93 2ytwA8 PRO 60 HB3 -0.09 0.14 0.16 -0.04 2.02 2.20 2ytwA8 PRO 60 HG2 -0.21 -0.04 0.04 -0.04 2.03 1.78 2ytwA8 PRO 60 HG3 -0.23 0.17 0.17 -0.04 2.03 2.09 2ytwA8 PRO 60 HD2 -0.31 0.06 0.24 -0.04 3.68 3.62 2ytwA8 PRO 60 HD3 -0.21 0.22 0.22 -0.04 3.65 3.83 2ytwA8 ALA 61 H -0.09 0.16 -0.47 -0.55 8.40 7.45 2ytwA8 ALA 61 HA -0.06 0.13 0.71 -0.75 4.34 4.37 2ytwA8 ALA 61 HB3 -0.06 0.10 -0.01 -0.04 1.41 1.40 2ytwA8 GLU 62 H -0.05 0.13 -0.11 -0.55 8.60 8.02 2ytwA8 GLU 62 HA -0.03 0.29 0.50 -0.75 4.29 4.30 2ytwA8 GLU 62 HB2 -0.02 0.16 0.01 -0.04 2.09 2.20 2ytwA8 GLU 62 HB3 -0.03 -0.06 0.20 -0.04 1.99 2.06 2ytwA8 GLU 62 HG2 -0.02 -0.03 -0.18 -0.04 2.34 2.07 2ytwA8 GLU 62 HG3 -0.02 0.05 -0.12 -0.04 2.34 2.21 2ytwA8 ALA 63 H -0.03 0.25 -0.08 -0.55 8.40 7.99 2ytwA8 ALA 63 HA -0.02 0.14 0.51 -0.75 4.34 4.21 2ytwA8 ALA 63 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 2ytwA8 GLY 64 H -0.04 0.01 -0.50 -0.55 8.43 7.36 2ytwA8 GLY 64 HA2 -0.03 0.09 0.42 -0.51 4.01 3.99 2ytwA8 GLY 64 HA3 -0.03 0.06 0.24 -0.51 4.01 3.77 2ytwA8 GLY 65 H -0.03 0.23 -0.52 -0.55 8.43 7.56 2ytwA8 GLY 65 HA2 -0.02 0.06 0.15 -0.51 4.01 3.69 2ytwA8 GLY 65 HA3 -0.03 0.13 0.63 -0.51 4.01 4.24 2ytwA8 LEU 66 H -0.04 0.10 -0.02 -0.55 8.37 7.87 2ytwA8 LEU 66 HA -0.05 -0.06 0.36 -0.75 4.35 3.85 2ytwA8 LEU 66 HB2 -0.04 0.20 0.10 -0.04 1.64 1.86 2ytwA8 LEU 66 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 2ytwA8 LEU 66 HG -0.04 0.03 -0.01 -0.04 1.64 1.58 2ytwA8 LEU 66 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2ytwA8 LEU 66 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 2ytwA8 LYS 67 H -0.05 0.09 0.19 -0.55 8.42 8.09 2ytwA8 LYS 67 HA -0.04 0.18 0.87 -0.75 4.32 4.57 2ytwA8 LYS 67 HB2 -0.04 0.03 0.04 -0.04 1.87 1.86 2ytwA8 LYS 67 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.78 2ytwA8 LYS 67 HG2 -0.03 0.13 -0.30 -0.04 1.46 1.22 2ytwA8 LYS 67 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 2ytwA8 LYS 67 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2ytwA8 LYS 67 HD3 -0.02 -0.06 0.08 -0.04 1.68 1.63 2ytwA8 LYS 67 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2ytwA8 LYS 67 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2ytwA8 GLU 68 H -0.04 0.12 0.09 -0.55 8.60 8.22 2ytwA8 GLU 68 HA -0.11 -0.04 0.23 -0.75 4.29 3.61 2ytwA8 GLU 68 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 2ytwA8 GLU 68 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 2ytwA8 GLU 68 HG2 -0.05 0.02 -0.03 -0.04 2.34 2.24 2ytwA8 GLU 68 HG3 -0.08 -0.11 -0.50 -0.04 2.34 1.60 2ytwA8 ASN 69 H -0.24 0.48 0.23 -0.55 8.53 8.46 2ytwA8 ASN 69 HA -0.09 0.02 0.40 -0.75 4.76 4.34 2ytwA8 ASN 69 HB2 0.02 0.17 0.22 -0.04 2.88 3.25 2ytwA8 ASN 69 HB3 0.14 -0.04 0.15 -0.04 2.79 3.00 2ytwA8 ASN 69 HD21 0.01 0.23 -0.34 -0.04 7.03 6.89 2ytwA8 ASN 69 HD22 0.03 -0.03 -0.15 -0.04 7.74 7.56 2ytwA8 ASP 70 H -0.23 0.02 0.12 -0.55 8.40 7.76 2ytwA8 ASP 70 HA -0.14 0.28 0.90 -0.75 4.63 4.92 2ytwA8 ASP 70 HB2 -0.11 0.20 0.05 -0.04 2.71 2.81 2ytwA8 ASP 70 HB3 -0.09 -0.12 -0.05 -0.04 2.70 2.40 2ytwA8 VAL 71 H -0.12 0.21 0.10 -0.55 8.24 7.87 2ytwA8 VAL 71 HA -0.00 0.35 0.82 -0.75 4.13 4.54 2ytwA8 VAL 71 HB -0.17 -0.02 0.06 -0.04 2.12 1.95 2ytwA8 VAL 71 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.60 2ytwA8 VAL 71 HG23 -0.32 0.02 -0.37 -0.04 0.95 0.24 2ytwA8 ILE 72 H -0.01 0.32 0.15 -0.55 8.25 8.16 2ytwA8 ILE 72 HA -0.03 0.12 0.58 -0.75 4.18 4.10 2ytwA8 ILE 72 HB -0.01 -0.11 0.09 -0.04 1.89 1.82 2ytwA8 ILE 72 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 2ytwA8 ILE 72 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 2ytwA8 ILE 72 HG23 -0.01 -0.04 -0.10 -0.04 0.93 0.74 2ytwA8 ILE 72 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 2ytwA8 ILE 73 H -0.02 0.36 0.35 -0.55 8.25 8.39 2ytwA8 ILE 73 HA -0.00 0.29 0.97 -0.75 4.18 4.69 2ytwA8 ILE 73 HB -0.00 -0.01 0.11 -0.04 1.89 1.94 2ytwA8 ILE 73 HG12 -0.02 0.02 0.15 -0.04 1.49 1.60 2ytwA8 ILE 73 HG13 -0.01 -0.05 0.30 -0.04 1.21 1.41 2ytwA8 ILE 73 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 2ytwA8 ILE 73 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2ytwA8 SER 74 H -0.01 0.12 0.26 -0.55 8.46 8.28 2ytwA8 SER 74 HA -0.00 0.15 0.66 -0.75 4.49 4.55 2ytwA8 SER 74 HB2 -0.00 0.13 -0.22 -0.04 3.95 3.81 2ytwA8 SER 74 HB3 -0.01 0.00 -0.11 -0.04 3.93 3.77 2ytwA8 ILE 75 H -0.01 0.78 0.16 -0.55 8.25 8.64 2ytwA8 ILE 75 HA -0.01 0.22 0.66 -0.75 4.18 4.30 2ytwA8 ILE 75 HB -0.01 0.04 -0.01 -0.04 1.89 1.87 2ytwA8 ILE 75 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.42 2ytwA8 ILE 75 HG13 -0.01 -0.15 -0.73 -0.04 1.21 0.29 2ytwA8 ILE 75 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.64 2ytwA8 ILE 75 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2ytwA8 ASN 76 H -0.01 0.66 0.09 -0.55 8.53 8.73 2ytwA8 ASN 76 HA -0.01 0.01 0.34 -0.75 4.76 4.35 2ytwA8 ASN 76 HB2 -0.01 -0.03 -0.46 -0.04 2.88 2.34 2ytwA8 ASN 76 HB3 -0.00 0.08 0.21 -0.04 2.79 3.03 2ytwA8 ASN 76 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2ytwA8 ASN 76 HD22 -0.01 0.11 -0.07 -0.04 7.74 7.74 2ytwA8 GLY 77 H -0.01 0.06 -0.36 -0.55 8.43 7.58 2ytwA8 GLY 77 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2ytwA8 GLY 77 HA3 -0.00 0.17 0.55 -0.51 4.01 4.21 2ytwA8 GLN 78 H -0.00 0.07 -0.41 -0.55 8.47 7.58 2ytwA8 GLN 78 HA -0.00 0.17 0.87 -0.75 4.36 4.65 2ytwA8 GLN 78 HB2 -0.00 0.14 -0.10 -0.04 2.15 2.15 2ytwA8 GLN 78 HB3 -0.00 -0.04 -0.09 -0.04 2.02 1.85 2ytwA8 GLN 78 HG2 -0.00 0.08 0.04 -0.04 2.40 2.48 2ytwA8 GLN 78 HG3 -0.00 0.01 -0.09 -0.04 2.39 2.27 2ytwA8 GLN 78 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2ytwA8 GLN 78 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2ytwA8 SER 79 H -0.00 0.18 0.09 -0.55 8.46 8.19 2ytwA8 SER 79 HA -0.00 0.10 0.74 -0.75 4.49 4.58 2ytwA8 SER 79 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 2ytwA8 SER 79 HB3 0.00 0.06 -0.00 -0.04 3.93 3.95 2ytwA8 VAL 80 H 0.00 0.37 0.08 -0.55 8.24 8.14 2ytwA8 VAL 80 HA 0.01 0.17 0.82 -0.75 4.13 4.37 2ytwA8 VAL 80 HB 0.01 -0.19 -0.01 -0.04 2.12 1.89 2ytwA8 VAL 80 HG13 0.00 0.02 -0.28 -0.04 0.97 0.67 2ytwA8 VAL 80 HG23 0.00 0.00 -0.27 -0.04 0.95 0.64 2ytwA8 VAL 81 H 0.01 0.08 0.08 -0.55 8.24 7.86 2ytwA8 VAL 81 HA 0.02 0.23 0.56 -0.75 4.13 4.19 2ytwA8 VAL 81 HB 0.01 0.00 0.19 -0.04 2.12 2.28 2ytwA8 VAL 81 HG13 0.01 0.08 -0.15 -0.04 0.97 0.87 2ytwA8 VAL 81 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 2ytwA8 SER 82 H 0.02 0.13 -0.01 -0.55 8.46 8.05 2ytwA8 SER 82 HA 0.02 0.23 0.60 -0.75 4.49 4.60 2ytwA8 SER 82 HB2 0.01 0.04 -0.29 -0.04 3.95 3.67 2ytwA8 SER 82 HB3 0.01 -0.24 -0.01 -0.04 3.93 3.65 2ytwA8 ALA 83 H 0.03 0.29 0.15 -0.55 8.40 8.32 2ytwA8 ALA 83 HA 0.02 0.07 0.33 -0.75 4.34 4.00 2ytwA8 ALA 83 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2ytwA8 ASN 84 H 0.02 0.04 -0.43 -0.55 8.53 7.61 2ytwA8 ASN 84 HA 0.01 0.19 0.50 -0.75 4.76 4.71 2ytwA8 ASN 84 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 2ytwA8 ASN 84 HB3 0.01 0.11 -0.02 -0.04 2.79 2.84 2ytwA8 ASN 84 HD21 0.02 -0.13 -0.00 -0.04 7.03 6.87 2ytwA8 ASN 84 HD22 0.01 0.07 -0.01 -0.04 7.74 7.78 2ytwA8 ASP 85 H 0.01 0.20 -0.30 -0.55 8.40 7.76 2ytwA8 ASP 85 HA 0.01 0.16 0.53 -0.75 4.63 4.57 2ytwA8 ASP 85 HB2 0.01 0.00 0.17 -0.04 2.71 2.85 2ytwA8 ASP 85 HB3 0.01 0.07 -0.06 -0.04 2.70 2.67 2ytwA8 VAL 86 H 0.01 0.31 -0.12 -0.55 8.24 7.89 2ytwA8 VAL 86 HA -0.00 0.09 0.31 -0.75 4.13 3.78 2ytwA8 VAL 86 HB -0.01 0.04 -0.04 -0.04 2.12 2.07 2ytwA8 VAL 86 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 2ytwA8 VAL 86 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 2ytwA8 SER 87 H 0.00 0.13 -0.72 -0.55 8.46 7.33 2ytwA8 SER 87 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2ytwA8 SER 87 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 2ytwA8 SER 87 HB3 0.01 0.04 0.03 -0.04 3.93 3.96 2ytwA8 ASP 88 H 0.00 0.21 -0.38 -0.55 8.40 7.69 2ytwA8 ASP 88 HA 0.01 0.08 0.41 -0.75 4.63 4.38 2ytwA8 ASP 88 HB2 0.00 0.19 0.21 -0.04 2.71 3.08 2ytwA8 ASP 88 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 2ytwA8 VAL 89 H -0.00 0.29 -0.26 -0.55 8.24 7.72 2ytwA8 VAL 89 HA -0.00 0.01 0.35 -0.75 4.13 3.73 2ytwA8 VAL 89 HB -0.01 0.09 -0.06 -0.04 2.12 2.11 2ytwA8 VAL 89 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2ytwA8 VAL 89 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 2ytwA8 ILE 90 H -0.00 0.11 -0.71 -0.55 8.25 7.10 2ytwA8 ILE 90 HA -0.01 0.11 0.26 -0.75 4.18 3.78 2ytwA8 ILE 90 HB 0.00 0.16 0.04 -0.04 1.89 2.05 2ytwA8 ILE 90 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.35 2ytwA8 ILE 90 HG13 -0.01 0.05 0.08 -0.04 1.21 1.29 2ytwA8 ILE 90 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2ytwA8 ILE 90 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 2ytwA8 LYS 91 H 0.00 0.22 -0.22 -0.55 8.42 7.87 2ytwA8 LYS 91 HA 0.01 0.12 0.59 -0.75 4.32 4.29 2ytwA8 LYS 91 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2ytwA8 LYS 91 HB3 0.01 -0.12 0.04 -0.04 1.79 1.69 2ytwA8 LYS 91 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 2ytwA8 LYS 91 HG3 0.01 0.22 0.06 -0.04 1.46 1.71 2ytwA8 LYS 91 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 2ytwA8 LYS 91 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2ytwA8 LYS 91 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2ytwA8 LYS 91 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ytwA8 ARG 92 H 0.00 0.35 -0.14 -0.55 8.46 8.12 2ytwA8 ARG 92 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2ytwA8 ARG 92 HB2 0.00 0.09 -0.04 -0.04 1.90 1.91 2ytwA8 ARG 92 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.77 2ytwA8 ARG 92 HG2 0.00 -0.05 -0.09 -0.04 1.67 1.49 2ytwA8 ARG 92 HG3 0.00 0.01 -0.08 -0.04 1.67 1.57 2ytwA8 ARG 92 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2ytwA8 ARG 92 HD3 0.00 -0.06 -0.07 -0.04 3.22 3.05 2ytwA8 GLU 93 H -0.00 0.54 0.07 -0.55 8.60 8.66 2ytwA8 GLU 93 HA -0.00 0.09 0.88 -0.75 4.29 4.51 2ytwA8 GLU 93 HB2 -0.01 0.21 0.04 -0.04 2.09 2.30 2ytwA8 GLU 93 HB3 -0.00 -0.14 0.09 -0.04 1.99 1.90 2ytwA8 GLU 93 HG2 -0.00 -0.09 -0.06 -0.04 2.34 2.15 2ytwA8 GLU 93 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2ytwA8 SER 94 H -0.00 0.03 0.13 -0.55 8.46 8.07 2ytwA8 SER 94 HA -0.00 0.16 0.41 -0.75 4.49 4.30 2ytwA8 SER 94 HB2 -0.00 -0.10 0.19 -0.04 3.95 4.00 2ytwA8 SER 94 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 2ytwA8 THR 95 H -0.01 -0.06 0.01 -0.55 8.28 7.68 2ytwA8 THR 95 HA -0.02 0.30 0.74 -0.75 4.39 4.66 2ytwA8 THR 95 HB -0.01 -0.07 -0.05 -0.04 4.32 4.15 2ytwA8 THR 95 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18 2ytwA8 LEU 96 H -0.02 0.22 0.18 -0.55 8.37 8.21 2ytwA8 LEU 96 HA -0.01 0.13 0.80 -0.75 4.35 4.52 2ytwA8 LEU 96 HB2 -0.03 -0.10 0.29 -0.04 1.64 1.76 2ytwA8 LEU 96 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 2ytwA8 LEU 96 HG -0.02 0.21 -0.34 -0.04 1.64 1.45 2ytwA8 LEU 96 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 2ytwA8 LEU 96 HD23 -0.01 0.05 -0.36 -0.04 0.89 0.53 2ytwA8 ASN 97 H -0.01 0.19 -0.01 -0.55 8.53 8.16 2ytwA8 ASN 97 HA -0.02 0.22 0.64 -0.75 4.76 4.85 2ytwA8 ASN 97 HB2 -0.01 -0.06 0.20 -0.04 2.88 2.97 2ytwA8 ASN 97 HB3 -0.01 0.03 0.13 -0.04 2.79 2.89 2ytwA8 ASN 97 HD21 -0.01 -0.11 -0.17 -0.04 7.03 6.70 2ytwA8 ASN 97 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.66 2ytwA8 MET 98 H -0.02 0.74 0.12 -0.55 8.47 8.76 2ytwA8 MET 98 HA -0.02 0.15 0.78 -0.75 4.52 4.68 2ytwA8 MET 98 HB2 -0.03 0.04 0.07 -0.04 2.15 2.20 2ytwA8 MET 98 HB3 -0.02 -0.08 0.11 -0.04 2.03 2.00 2ytwA8 MET 98 HG2 -0.02 -0.13 -0.11 -0.04 2.63 2.33 2ytwA8 MET 98 HG3 -0.02 0.29 0.07 -0.04 2.56 2.85 2ytwA8 MET 98 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.99 2ytwA8 VAL 99 H -0.02 0.33 0.26 -0.55 8.24 8.26 2ytwA8 VAL 99 HA -0.02 0.41 0.89 -0.75 4.13 4.66 2ytwA8 VAL 99 HB -0.01 -0.12 0.15 -0.04 2.12 2.10 2ytwA8 VAL 99 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2ytwA8 VAL 99 HG23 -0.01 0.04 -0.31 -0.04 0.95 0.63 2ytwA8 VAL 100 H -0.03 0.55 0.18 -0.55 8.24 8.39 2ytwA8 VAL 100 HA -0.04 0.19 0.94 -0.75 4.13 4.46 2ytwA8 VAL 100 HB -0.05 -0.09 -0.08 -0.04 2.12 1.86 2ytwA8 VAL 100 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 2ytwA8 VAL 100 HG23 -0.08 0.04 0.01 -0.04 0.95 0.88 2ytwA8 ARG 101 H -0.07 0.22 0.22 -0.55 8.46 8.28 2ytwA8 ARG 101 HA -0.04 0.32 0.82 -0.75 4.34 4.69 2ytwA8 ARG 101 HB2 -0.08 -0.01 0.20 -0.04 1.90 1.98 2ytwA8 ARG 101 HB3 -0.05 -0.07 -0.03 -0.04 1.80 1.61 2ytwA8 ARG 101 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.44 2ytwA8 ARG 101 HG3 -0.03 -0.01 -0.07 -0.04 1.67 1.52 2ytwA8 ARG 101 HD2 -0.02 -0.04 -0.37 -0.04 3.22 2.75 2ytwA8 ARG 101 HD3 -0.02 0.00 -0.48 -0.04 3.22 2.68 2ytwA8 ARG 102 H -0.03 0.72 0.21 -0.55 8.46 8.80 2ytwA8 ARG 102 HA -0.04 0.17 0.94 -0.75 4.34 4.66 2ytwA8 ARG 102 HB2 -0.03 0.01 -0.02 -0.04 1.90 1.81 2ytwA8 ARG 102 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 2ytwA8 ARG 102 HG2 -0.03 0.02 0.01 -0.04 1.67 1.62 2ytwA8 ARG 102 HG3 -0.05 0.05 -0.10 -0.04 1.67 1.52 2ytwA8 ARG 102 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.10 2ytwA8 ARG 102 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 2ytwA8 GLY 103 H -0.02 0.22 0.09 -0.55 8.43 8.17 2ytwA8 GLY 103 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 2ytwA8 GLY 103 HA3 -0.01 0.19 0.69 -0.51 4.01 4.37 2ytwA8 ASN 104 H -0.01 0.07 0.01 -0.55 8.53 8.05 2ytwA8 ASN 104 HA -0.01 -0.03 0.27 -0.75 4.76 4.23 2ytwA8 ASN 104 HB2 0.00 -0.01 -0.42 -0.04 2.88 2.41 2ytwA8 ASN 104 HB3 -0.00 0.07 0.22 -0.04 2.79 3.03 2ytwA8 ASN 104 HD21 -0.00 -0.01 0.10 -0.04 7.03 7.08 2ytwA8 ASN 104 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 2ytwA8 GLU 105 H -0.02 0.01 -0.60 -0.55 8.60 7.45 2ytwA8 GLU 105 HA -0.01 0.12 0.69 -0.75 4.29 4.33 2ytwA8 GLU 105 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 2ytwA8 GLU 105 HB3 -0.01 0.10 -0.18 -0.04 1.99 1.86 2ytwA8 GLU 105 HG2 -0.01 0.09 -0.25 -0.04 2.34 2.12 2ytwA8 GLU 105 HG3 -0.01 -0.08 -0.17 -0.04 2.34 2.03 2ytwA8 ASP 106 H -0.01 0.14 0.10 -0.55 8.40 8.08 2ytwA8 ASP 106 HA -0.02 0.14 0.56 -0.75 4.63 4.55 2ytwA8 ASP 106 HB2 -0.01 -0.00 -0.11 -0.04 2.71 2.55 2ytwA8 ASP 106 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.60 2ytwA8 ILE 107 H -0.02 0.57 0.25 -0.55 8.25 8.50 2ytwA8 ILE 107 HA -0.02 0.11 0.92 -0.75 4.18 4.45 2ytwA8 ILE 107 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 2ytwA8 ILE 107 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.35 2ytwA8 ILE 107 HG13 -0.02 -0.04 -0.46 -0.04 1.21 0.65 2ytwA8 ILE 107 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.84 2ytwA8 ILE 107 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.83 2ytwA8 MET 108 H -0.02 0.13 0.15 -0.55 8.47 8.19 2ytwA8 MET 108 HA -0.02 0.27 0.72 -0.75 4.52 4.74 2ytwA8 MET 108 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 2ytwA8 MET 108 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 2ytwA8 MET 108 HG2 -0.01 0.04 -0.06 -0.04 2.63 2.56 2ytwA8 MET 108 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.47 2ytwA8 MET 108 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 2ytwA8 ILE 109 H -0.02 0.60 0.22 -0.55 8.25 8.49 2ytwA8 ILE 109 HA -0.02 0.32 0.87 -0.75 4.18 4.59 2ytwA8 ILE 109 HB -0.03 -0.15 0.07 -0.04 1.89 1.74 2ytwA8 ILE 109 HG12 -0.03 0.04 -0.53 -0.04 1.49 0.93 2ytwA8 ILE 109 HG13 -0.03 -0.10 -0.28 -0.04 1.21 0.76 2ytwA8 ILE 109 HG23 -0.03 0.06 -0.45 -0.04 0.93 0.48 2ytwA8 ILE 109 HD13 -0.03 0.07 -0.20 -0.04 0.88 0.68 2ytwA8 THR 110 H -0.02 0.26 0.09 -0.55 8.28 8.06 2ytwA8 THR 110 HA -0.02 0.22 0.76 -0.75 4.39 4.59 2ytwA8 THR 110 HB -0.02 0.05 0.14 -0.04 4.32 4.45 2ytwA8 THR 110 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 2ytwA8 VAL 111 H -0.03 0.29 0.39 -0.55 8.24 8.34 2ytwA8 VAL 111 HA -0.04 0.26 1.01 -0.75 4.13 4.61 2ytwA8 VAL 111 HB -0.04 -0.03 0.07 -0.04 2.12 2.09 2ytwA8 VAL 111 HG13 -0.07 -0.02 -0.30 -0.04 0.97 0.54 2ytwA8 VAL 111 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 2ytwA8 ILE 112 H -0.05 0.18 0.10 -0.55 8.25 7.93 2ytwA8 ILE 112 HA -0.03 0.34 1.01 -0.75 4.18 4.74 2ytwA8 ILE 112 HB -0.03 -0.05 0.20 -0.04 1.89 1.97 2ytwA8 ILE 112 HG12 -0.03 -0.04 -0.18 -0.04 1.49 1.21 2ytwA8 ILE 112 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.09 2ytwA8 ILE 112 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 2ytwA8 ILE 112 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.60 2ytwA8 PRO 113 HA -0.14 0.06 0.50 -0.51 4.44 4.35 2ytwA8 PRO 113 HB2 -0.03 -0.04 -0.09 -0.04 2.28 2.08 2ytwA8 PRO 113 HB3 -0.07 -0.11 -0.05 -0.04 2.02 1.75 2ytwA8 PRO 113 HG2 -0.02 0.19 0.16 -0.04 2.03 2.31 2ytwA8 PRO 113 HG3 -0.03 -0.03 0.04 -0.04 2.03 1.98 2ytwA8 PRO 113 HD2 -0.03 0.43 0.35 -0.04 3.68 4.39 2ytwA8 PRO 113 HD3 -0.04 -0.02 -0.25 -0.04 3.65 3.30 2ytwA8 GLU 114 H -0.11 0.28 0.33 -0.55 8.60 8.56 2ytwA8 GLU 114 HA 0.03 0.19 0.93 -0.75 4.29 4.68 2ytwA8 GLU 114 HB2 0.20 -0.02 0.07 -0.04 2.09 2.29 2ytwA8 GLU 114 HB3 0.08 0.01 0.03 -0.04 1.99 2.08 2ytwA8 GLU 114 HG2 -0.02 0.12 -0.22 -0.04 2.34 2.18 2ytwA8 GLU 114 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.35 2ytwA8 GLU 115 H 0.05 0.16 0.09 -0.55 8.60 8.35 2ytwA8 GLU 115 HA 0.07 0.07 0.20 -0.75 4.29 3.88 2ytwA8 GLU 115 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 2ytwA8 GLU 115 HB3 0.03 -0.04 -0.08 -0.04 1.99 1.86 2ytwA8 GLU 115 HG2 0.03 -0.02 -0.42 -0.04 2.34 1.89 2ytwA8 GLU 115 HG3 0.02 0.07 -0.13 -0.04 2.34 2.26 2ytwA8 ILE 116 H 0.07 0.79 0.25 -0.55 8.25 8.81 2ytwA8 ILE 116 HA 0.00 0.09 0.91 -0.75 4.18 4.43 2ytwA8 ILE 116 HB -0.12 -0.03 0.09 -0.04 1.89 1.79 2ytwA8 ILE 116 HG12 0.07 0.06 0.09 -0.04 1.49 1.67 2ytwA8 ILE 116 HG13 -0.02 0.07 0.07 -0.04 1.21 1.29 2ytwA8 ILE 116 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.66 2ytwA8 ILE 116 HD13 -0.28 -0.05 -0.01 -0.04 0.88 0.50 2ytwA8 ASP 117 H -0.03 0.07 0.15 -0.55 8.40 8.04 2ytwA8 ASP 117 HA -0.01 0.00 0.34 -0.75 4.63 4.21 2ytwA8 ASP 117 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.72 2ytwA8 ASP 117 HB3 -0.02 0.06 0.01 -0.04 2.70 2.72 2ytwA8 PRO 118 HA -0.01 0.15 0.29 -0.51 4.44 4.36 2ytwA8 PRO 118 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2ytwA8 PRO 118 HB3 -0.00 0.10 0.08 -0.04 2.02 2.15 2ytwA8 PRO 118 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2ytwA8 PRO 118 HG3 -0.00 0.07 0.04 -0.04 2.03 2.09 2ytwA8 PRO 118 HD2 -0.01 0.05 0.15 -0.04 3.68 3.84 2ytwA8 PRO 118 HD3 -0.00 0.15 0.10 -0.04 3.65 3.86