============================================================================= 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 4.964 -17.848 15.378 -99.200 -91.000 HIS 40 0.900 8.864 7.260 5.813 -99.200 -91.000 PHE 43 1.000 13.590 5.419 10.091 -99.200 -91.000 TYR 51 0.840 11.208 0.432 7.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytwA5 GLY 1 HA2 0.01 -0.08 0.17 -0.51 4.01 3.60 2ytwA5 GLY 1 HA3 0.00 0.01 0.15 -0.51 4.01 3.67 2ytwA5 SER 2 H 0.01 0.08 0.08 -0.55 8.46 8.09 2ytwA5 SER 2 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 2ytwA5 SER 2 HB2 0.00 0.17 0.28 -0.04 3.95 4.37 2ytwA5 SER 2 HB3 0.01 -0.05 0.15 -0.04 3.93 3.99 2ytwA5 SER 3 H 0.01 0.06 0.03 -0.55 8.46 8.01 2ytwA5 SER 3 HA 0.01 0.25 0.89 -0.75 4.49 4.87 2ytwA5 SER 3 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.82 2ytwA5 SER 3 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.78 2ytwA5 GLY 4 H 0.01 0.24 0.06 -0.55 8.43 8.19 2ytwA5 GLY 4 HA2 0.01 0.08 0.82 -0.51 4.01 4.41 2ytwA5 GLY 4 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2ytwA5 SER 5 H 0.01 0.12 -0.06 -0.55 8.46 7.98 2ytwA5 SER 5 HA 0.01 0.11 0.48 -0.75 4.49 4.33 2ytwA5 SER 5 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 2ytwA5 SER 5 HB3 0.00 0.19 0.01 -0.04 3.93 4.09 2ytwA5 SER 6 H 0.01 0.27 0.15 -0.55 8.46 8.34 2ytwA5 SER 6 HA 0.01 0.19 0.68 -0.75 4.49 4.62 2ytwA5 SER 6 HB2 0.01 0.03 -0.03 -0.04 3.95 3.93 2ytwA5 SER 6 HB3 0.01 0.04 0.06 -0.04 3.93 4.01 2ytwA5 GLY 7 H 0.01 0.26 0.13 -0.55 8.43 8.29 2ytwA5 GLY 7 HA2 0.01 0.07 0.48 -0.51 4.01 4.06 2ytwA5 GLY 7 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 2ytwA5 ARG 8 H 0.01 0.10 0.14 -0.55 8.46 8.15 2ytwA5 ARG 8 HA 0.01 0.04 0.42 -0.75 4.34 4.06 2ytwA5 ARG 8 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 2ytwA5 ARG 8 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 2ytwA5 ARG 8 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 2ytwA5 ARG 8 HG3 0.01 0.01 0.09 -0.04 1.67 1.73 2ytwA5 ARG 8 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2ytwA5 ARG 8 HD3 0.01 -0.08 0.07 -0.04 3.22 3.17 2ytwA5 GLN 9 H 0.01 0.15 0.18 -0.55 8.47 8.26 2ytwA5 GLN 9 HA 0.01 0.17 0.95 -0.75 4.36 4.73 2ytwA5 GLN 9 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 2ytwA5 GLN 9 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 2ytwA5 GLN 9 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 2ytwA5 GLN 9 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 2ytwA5 GLN 9 HE21 0.01 0.06 -0.06 -0.04 6.97 6.94 2ytwA5 GLN 9 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2ytwA5 ALA 10 H 0.01 0.24 0.06 -0.55 8.40 8.16 2ytwA5 ALA 10 HA 0.00 0.17 0.87 -0.75 4.34 4.63 2ytwA5 ALA 10 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31 2ytwA5 LYS 11 H 0.00 0.22 0.10 -0.55 8.42 8.19 2ytwA5 LYS 11 HA 0.00 0.08 0.83 -0.75 4.32 4.48 2ytwA5 LYS 11 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 2ytwA5 LYS 11 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 2ytwA5 LYS 11 HG2 0.01 -0.11 -0.13 -0.04 1.46 1.18 2ytwA5 LYS 11 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 2ytwA5 LYS 11 HD2 0.01 0.05 -0.08 -0.04 1.69 1.62 2ytwA5 LYS 11 HD3 0.01 0.02 -0.17 -0.04 1.68 1.50 2ytwA5 LYS 11 HE2 0.01 -0.10 -0.18 -0.04 2.99 2.68 2ytwA5 LYS 11 HE3 0.01 0.05 -0.09 -0.04 2.99 2.91 2ytwA5 GLY 12 H 0.00 0.10 0.03 -0.55 8.43 8.01 2ytwA5 GLY 12 HA2 -0.00 0.20 0.73 -0.51 4.01 4.43 2ytwA5 GLY 12 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 2ytwA5 LYS 13 H 0.00 0.10 0.11 -0.55 8.42 8.08 2ytwA5 LYS 13 HA -0.00 0.14 0.66 -0.75 4.32 4.37 2ytwA5 LYS 13 HB2 -0.00 -0.05 0.20 -0.04 1.87 1.98 2ytwA5 LYS 13 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2ytwA5 LYS 13 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 2ytwA5 LYS 13 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 2ytwA5 LYS 13 HD2 -0.00 -0.10 -0.13 -0.04 1.69 1.41 2ytwA5 LYS 13 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2ytwA5 LYS 13 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2ytwA5 LYS 13 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2ytwA5 ALA 14 H 0.00 0.35 0.24 -0.55 8.40 8.45 2ytwA5 ALA 14 HA 0.00 0.10 0.67 -0.75 4.34 4.36 2ytwA5 ALA 14 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2ytwA5 ILE 15 H 0.00 0.05 0.16 -0.55 8.25 7.91 2ytwA5 ILE 15 HA 0.00 0.18 0.78 -0.75 4.18 4.40 2ytwA5 ILE 15 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 2ytwA5 ILE 15 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2ytwA5 ILE 15 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 2ytwA5 ILE 15 HG23 0.00 0.00 -0.04 -0.04 0.93 0.86 2ytwA5 ILE 15 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2ytwA5 THR 16 H 0.00 -0.07 0.11 -0.55 8.28 7.78 2ytwA5 THR 16 HA 0.01 0.01 0.40 -0.75 4.39 4.05 2ytwA5 THR 16 HB 0.01 0.20 -0.03 -0.04 4.32 4.46 2ytwA5 THR 16 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 2ytwA5 LYS 17 H 0.01 0.03 0.15 -0.55 8.42 8.06 2ytwA5 LYS 17 HA 0.01 0.14 0.58 -0.75 4.32 4.30 2ytwA5 LYS 17 HB2 0.02 -0.05 -0.11 -0.04 1.87 1.68 2ytwA5 LYS 17 HB3 0.01 0.24 -0.16 -0.04 1.79 1.84 2ytwA5 LYS 17 HG2 0.01 0.08 -0.08 -0.04 1.46 1.42 2ytwA5 LYS 17 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 2ytwA5 LYS 17 HD2 0.01 0.05 -0.24 -0.04 1.69 1.48 2ytwA5 LYS 17 HD3 0.01 -0.06 -0.15 -0.04 1.68 1.43 2ytwA5 LYS 17 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2ytwA5 LYS 17 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2ytwA5 LYS 18 H 0.02 0.64 0.15 -0.55 8.42 8.67 2ytwA5 LYS 18 HA 0.02 0.12 0.91 -0.75 4.32 4.62 2ytwA5 LYS 18 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 2ytwA5 LYS 18 HB3 0.02 -0.03 -0.14 -0.04 1.79 1.59 2ytwA5 LYS 18 HG2 0.02 0.14 -0.03 -0.04 1.46 1.55 2ytwA5 LYS 18 HG3 0.04 0.03 -0.23 -0.04 1.46 1.26 2ytwA5 LYS 18 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.56 2ytwA5 LYS 18 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2ytwA5 LYS 18 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 2ytwA5 LYS 18 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2ytwA5 LYS 19 H 0.03 0.09 0.08 -0.55 8.42 8.07 2ytwA5 LYS 19 HA 0.09 0.27 0.70 -0.75 4.32 4.62 2ytwA5 LYS 19 HB2 0.02 -0.07 -0.27 -0.04 1.87 1.51 2ytwA5 LYS 19 HB3 0.01 -0.08 -0.19 -0.04 1.79 1.48 2ytwA5 LYS 19 HG2 0.00 0.30 -0.19 -0.04 1.46 1.53 2ytwA5 LYS 19 HG3 0.02 -0.07 -0.80 -0.04 1.46 0.58 2ytwA5 LYS 19 HD2 0.02 -0.16 -0.26 -0.04 1.69 1.26 2ytwA5 LYS 19 HD3 0.02 -0.13 -0.09 -0.04 1.68 1.44 2ytwA5 LYS 19 HE2 0.00 0.42 -0.03 -0.04 2.99 3.34 2ytwA5 LYS 19 HE3 0.01 -0.10 -0.10 -0.04 2.99 2.76 2ytwA5 TYR 20 H 0.07 0.40 0.25 -0.55 8.29 8.46 2ytwA5 TYR 20 HA -0.00 0.08 0.68 -0.75 4.56 4.56 2ytwA5 TYR 20 HB2 -0.00 -0.08 0.13 -0.04 3.06 3.07 2ytwA5 TYR 20 HB3 -0.00 0.14 -0.23 -0.04 2.98 2.84 2ytwA5 TYR 20 HD2 -0.00 -0.03 0.02 -0.04 7.15 7.10 2ytwA5 TYR 20 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 2ytwA5 ILE 21 H 0.02 0.07 0.15 -0.55 8.25 7.94 2ytwA5 ILE 21 HA -0.45 0.19 0.70 -0.75 4.18 3.86 2ytwA5 ILE 21 HB -0.12 -0.10 0.05 -0.04 1.89 1.68 2ytwA5 ILE 21 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.24 2ytwA5 ILE 21 HG13 -0.04 -0.02 -0.39 -0.04 1.21 0.72 2ytwA5 ILE 21 HG23 -0.14 0.07 -0.25 -0.04 0.93 0.56 2ytwA5 ILE 21 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.64 2ytwA5 GLY 22 H 0.17 0.01 0.12 -0.55 8.43 8.19 2ytwA5 GLY 22 HA2 0.11 0.03 0.39 -0.51 4.01 4.03 2ytwA5 GLY 22 HA3 0.08 0.14 0.36 -0.51 4.01 4.09 2ytwA5 ILE 23 H 0.03 0.18 0.09 -0.55 8.25 8.01 2ytwA5 ILE 23 HA -0.01 0.13 0.85 -0.75 4.18 4.39 2ytwA5 ILE 23 HB -0.03 0.00 -0.09 -0.04 1.89 1.73 2ytwA5 ILE 23 HG12 -0.02 0.02 -0.21 -0.04 1.49 1.24 2ytwA5 ILE 23 HG13 0.01 -0.08 0.01 -0.04 1.21 1.11 2ytwA5 ILE 23 HG23 -0.03 0.03 -0.41 -0.04 0.93 0.48 2ytwA5 ILE 23 HD13 -0.01 -0.00 -0.26 -0.04 0.88 0.56 2ytwA5 ARG 24 H -0.02 0.75 0.33 -0.55 8.46 8.96 2ytwA5 ARG 24 HA 0.00 0.18 1.03 -0.75 4.34 4.80 2ytwA5 ARG 24 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.95 2ytwA5 ARG 24 HB3 0.01 0.04 0.02 -0.04 1.80 1.82 2ytwA5 ARG 24 HG2 0.01 0.06 -0.19 -0.04 1.67 1.51 2ytwA5 ARG 24 HG3 0.00 -0.01 -0.15 -0.04 1.67 1.47 2ytwA5 ARG 24 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 2ytwA5 ARG 24 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2ytwA5 MET 25 H 0.01 0.28 0.19 -0.55 8.47 8.40 2ytwA5 MET 25 HA -0.01 0.18 1.03 -0.75 4.52 4.96 2ytwA5 MET 25 HB2 0.02 -0.05 -0.09 -0.04 2.15 1.98 2ytwA5 MET 25 HB3 0.02 0.09 -0.01 -0.04 2.03 2.10 2ytwA5 MET 25 HG2 -0.05 0.04 -0.39 -0.04 2.63 2.18 2ytwA5 MET 25 HG3 -0.02 -0.04 -0.51 -0.04 2.56 1.95 2ytwA5 MET 25 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.91 2ytwA5 MET 26 H 0.14 0.42 0.24 -0.55 8.47 8.72 2ytwA5 MET 26 HA 0.06 0.17 0.93 -0.75 4.52 4.93 2ytwA5 MET 26 HB2 0.06 0.04 0.01 -0.04 2.15 2.21 2ytwA5 MET 26 HB3 0.09 0.04 -0.12 -0.04 2.03 1.99 2ytwA5 MET 26 HG2 0.26 0.03 -0.07 -0.04 2.63 2.82 2ytwA5 MET 26 HG3 0.24 -0.07 0.03 -0.04 2.56 2.72 2ytwA5 MET 26 HE3 -0.21 -0.00 -0.07 -0.04 2.10 1.78 2ytwA5 SER 27 H 0.04 0.18 0.10 -0.55 8.46 8.23 2ytwA5 SER 27 HA 0.04 -0.12 0.44 -0.75 4.49 4.10 2ytwA5 SER 27 HB2 0.02 0.08 0.01 -0.04 3.95 4.01 2ytwA5 SER 27 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 2ytwA5 LEU 28 H 0.05 0.05 0.36 -0.55 8.37 8.28 2ytwA5 LEU 28 HA 0.00 0.05 0.54 -0.75 4.35 4.18 2ytwA5 LEU 28 HB2 0.09 0.03 0.19 -0.04 1.64 1.90 2ytwA5 LEU 28 HB3 0.05 -0.00 -0.06 -0.04 1.64 1.59 2ytwA5 LEU 28 HG 0.08 0.01 -0.04 -0.04 1.64 1.66 2ytwA5 LEU 28 HD13 0.21 -0.02 -0.34 -0.04 0.93 0.74 2ytwA5 LEU 28 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 2ytwA5 THR 29 H -0.03 0.11 0.23 -0.55 8.28 8.04 2ytwA5 THR 29 HA -0.00 0.29 0.96 -0.75 4.39 4.88 2ytwA5 THR 29 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 2ytwA5 THR 29 HG23 -0.01 0.09 -0.07 -0.04 1.22 1.19 2ytwA5 SER 30 H -0.01 0.22 0.19 -0.55 8.46 8.32 2ytwA5 SER 30 HA -0.01 0.20 0.43 -0.75 4.49 4.36 2ytwA5 SER 30 HB2 -0.00 0.04 0.20 -0.04 3.95 4.14 2ytwA5 SER 30 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2ytwA5 SER 31 H -0.02 0.08 -0.12 -0.55 8.46 7.84 2ytwA5 SER 31 HA -0.03 0.15 0.44 -0.75 4.49 4.30 2ytwA5 SER 31 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 2ytwA5 SER 31 HB3 -0.03 0.09 0.01 -0.04 3.93 3.96 2ytwA5 LYS 32 H -0.05 0.01 -0.15 -0.55 8.42 7.67 2ytwA5 LYS 32 HA -0.10 0.09 0.36 -0.75 4.32 3.92 2ytwA5 LYS 32 HB2 -0.07 0.01 0.14 -0.04 1.87 1.91 2ytwA5 LYS 32 HB3 -0.09 -0.11 0.19 -0.04 1.79 1.73 2ytwA5 LYS 32 HG2 -0.16 0.01 -0.01 -0.04 1.46 1.27 2ytwA5 LYS 32 HG3 -0.27 0.04 -0.14 -0.04 1.46 1.05 2ytwA5 LYS 32 HD2 -0.19 0.04 -0.00 -0.04 1.69 1.50 2ytwA5 LYS 32 HD3 -0.12 -0.01 0.06 -0.04 1.68 1.57 2ytwA5 LYS 32 HE2 -0.07 0.00 0.00 -0.04 2.99 2.89 2ytwA5 LYS 32 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.90 2ytwA5 ALA 33 H -0.08 0.61 -0.25 -0.55 8.40 8.13 2ytwA5 ALA 33 HA -0.26 0.06 0.51 -0.75 4.34 3.89 2ytwA5 ALA 33 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 2ytwA5 LYS 34 H -0.06 0.54 -0.02 -0.55 8.42 8.32 2ytwA5 LYS 34 HA -0.04 0.07 0.42 -0.75 4.32 4.02 2ytwA5 LYS 34 HB2 -0.03 0.13 0.28 -0.04 1.87 2.20 2ytwA5 LYS 34 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.69 2ytwA5 LYS 34 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2ytwA5 LYS 34 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 2ytwA5 LYS 34 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 2ytwA5 LYS 34 HD3 -0.02 0.11 0.12 -0.04 1.68 1.85 2ytwA5 LYS 34 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2ytwA5 LYS 34 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.85 2ytwA5 GLU 35 H -0.10 0.36 -0.45 -0.55 8.60 7.86 2ytwA5 GLU 35 HA -0.06 0.13 0.74 -0.75 4.29 4.35 2ytwA5 GLU 35 HB2 -0.08 0.06 0.07 -0.04 2.09 2.09 2ytwA5 GLU 35 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 2ytwA5 GLU 35 HG2 -0.05 0.04 -0.06 -0.04 2.34 2.24 2ytwA5 GLU 35 HG3 -0.04 -0.07 -0.06 -0.04 2.34 2.13 2ytwA5 LEU 36 H -0.23 0.31 -0.14 -0.55 8.37 7.77 2ytwA5 LEU 36 HA -0.13 -0.00 0.48 -0.75 4.35 3.95 2ytwA5 LEU 36 HB2 -0.67 0.06 0.33 -0.04 1.64 1.33 2ytwA5 LEU 36 HB3 -1.50 0.00 0.02 -0.04 1.64 0.12 2ytwA5 LEU 36 HG -0.41 0.07 0.09 -0.04 1.64 1.35 2ytwA5 LEU 36 HD13 -0.71 -0.05 -0.10 -0.04 0.93 0.02 2ytwA5 LEU 36 HD23 -0.66 -0.02 0.04 -0.04 0.89 0.21 2ytwA5 LYS 37 H -0.20 0.35 -0.27 -0.55 8.42 7.74 2ytwA5 LYS 37 HA 0.04 0.28 0.56 -0.75 4.32 4.44 2ytwA5 LYS 37 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2ytwA5 LYS 37 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.66 2ytwA5 LYS 37 HG2 0.08 -0.05 -0.01 -0.04 1.46 1.44 2ytwA5 LYS 37 HG3 0.22 0.12 0.00 -0.04 1.46 1.76 2ytwA5 LYS 37 HD2 0.16 0.09 0.02 -0.04 1.69 1.93 2ytwA5 LYS 37 HD3 0.06 -0.11 -0.05 -0.04 1.68 1.55 2ytwA5 LYS 37 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 2ytwA5 LYS 37 HE3 0.09 0.14 -0.10 -0.04 2.99 3.08 2ytwA5 ASP 38 H -0.05 0.11 -0.40 -0.55 8.40 7.51 2ytwA5 ASP 38 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2ytwA5 ASP 38 HB2 -0.03 0.14 0.18 -0.04 2.71 2.96 2ytwA5 ASP 38 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 2ytwA5 ARG 39 H -0.02 0.26 -0.35 -0.55 8.46 7.80 2ytwA5 ARG 39 HA -0.10 0.12 0.76 -0.75 4.34 4.36 2ytwA5 ARG 39 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 2ytwA5 ARG 39 HB3 -0.32 -0.07 0.01 -0.04 1.80 1.39 2ytwA5 ARG 39 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.51 2ytwA5 ARG 39 HG3 -0.06 -0.01 -0.12 -0.04 1.67 1.44 2ytwA5 ARG 39 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2ytwA5 ARG 39 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.10 2ytwA5 HIS 40 H 0.09 0.35 -0.23 -0.55 8.41 8.07 2ytwA5 HIS 40 HA 0.04 0.09 0.99 -0.75 4.63 4.99 2ytwA5 HIS 40 HB2 0.07 0.18 0.30 -0.04 3.26 3.77 2ytwA5 HIS 40 HB3 0.13 -0.11 0.12 -0.04 3.20 3.30 2ytwA5 HIS 40 HD2 0.09 -0.02 0.01 -0.04 6.97 7.00 2ytwA5 HIS 40 HE1 -0.06 -0.04 -0.03 -0.04 7.75 7.58 2ytwA5 ARG 41 H 0.05 0.18 0.02 -0.55 8.46 8.16 2ytwA5 ARG 41 HA 0.08 0.24 0.41 -0.75 4.34 4.32 2ytwA5 ARG 41 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 2ytwA5 ARG 41 HB3 0.03 0.03 0.08 -0.04 1.80 1.89 2ytwA5 ARG 41 HG2 0.05 -0.13 0.08 -0.04 1.67 1.63 2ytwA5 ARG 41 HG3 0.04 0.03 -0.18 -0.04 1.67 1.52 2ytwA5 ARG 41 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2ytwA5 ARG 41 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2ytwA5 ASP 42 H 0.14 -0.04 -0.31 -0.55 8.40 7.64 2ytwA5 ASP 42 HA 0.07 0.05 0.40 -0.75 4.63 4.39 2ytwA5 ASP 42 HB2 0.16 -0.03 0.03 -0.04 2.71 2.83 2ytwA5 ASP 42 HB3 0.08 0.03 0.03 -0.04 2.70 2.79 2ytwA5 PHE 43 H 0.31 0.17 -0.37 -0.55 8.34 7.89 2ytwA5 PHE 43 HA 0.04 -0.03 0.36 -0.75 4.62 4.24 2ytwA5 PHE 43 HB2 0.07 0.17 0.15 -0.04 3.15 3.50 2ytwA5 PHE 43 HB3 0.04 0.05 -0.00 -0.04 3.06 3.10 2ytwA5 PHE 43 HD2 0.00 0.08 -0.04 -0.04 7.28 7.29 2ytwA5 PHE 43 HE2 0.09 -0.04 -0.11 -0.04 7.38 7.28 2ytwA5 PHE 43 HZ 0.04 -0.13 -0.15 -0.04 7.32 7.04 2ytwA5 PRO 44 HA -0.01 0.18 0.42 -0.51 4.44 4.53 2ytwA5 PRO 44 HB2 -0.06 -0.14 0.08 -0.04 2.28 2.12 2ytwA5 PRO 44 HB3 -0.09 0.10 0.11 -0.04 2.02 2.09 2ytwA5 PRO 44 HG2 -0.29 -0.08 -0.02 -0.04 2.03 1.60 2ytwA5 PRO 44 HG3 -0.29 0.03 0.12 -0.04 2.03 1.85 2ytwA5 PRO 44 HD2 -1.42 0.03 0.16 -0.04 3.68 2.41 2ytwA5 PRO 44 HD3 -0.40 0.23 0.23 -0.04 3.65 3.66 2ytwA5 ASP 45 H 0.00 0.12 0.06 -0.55 8.40 8.03 2ytwA5 ASP 45 HA 0.06 0.25 0.68 -0.75 4.63 4.87 2ytwA5 ASP 45 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2ytwA5 ASP 45 HB3 0.02 -0.04 0.15 -0.04 2.70 2.78 2ytwA5 VAL 46 H 0.08 0.34 -0.67 -0.55 8.24 7.44 2ytwA5 VAL 46 HA 0.05 0.19 0.82 -0.75 4.13 4.44 2ytwA5 VAL 46 HB 0.03 -0.07 0.04 -0.04 2.12 2.07 2ytwA5 VAL 46 HG13 -0.01 0.05 -0.24 -0.04 0.97 0.74 2ytwA5 VAL 46 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2ytwA5 ILE 47 H 0.06 0.14 0.06 -0.55 8.25 7.96 2ytwA5 ILE 47 HA 0.15 0.14 0.48 -0.75 4.18 4.20 2ytwA5 ILE 47 HB 0.03 -0.07 0.13 -0.04 1.89 1.94 2ytwA5 ILE 47 HG12 0.04 0.04 -0.24 -0.04 1.49 1.29 2ytwA5 ILE 47 HG13 0.04 0.00 -0.16 -0.04 1.21 1.05 2ytwA5 ILE 47 HG23 0.06 0.05 -0.26 -0.04 0.93 0.74 2ytwA5 ILE 47 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 2ytwA5 SER 48 H 0.06 0.15 -0.04 -0.55 8.46 8.09 2ytwA5 SER 48 HA 0.04 0.11 0.66 -0.75 4.49 4.54 2ytwA5 SER 48 HB2 0.03 0.01 0.12 -0.04 3.95 4.06 2ytwA5 SER 48 HB3 0.02 0.03 0.09 -0.04 3.93 4.02 2ytwA5 GLY 49 H 0.05 0.24 0.02 -0.55 8.43 8.20 2ytwA5 GLY 49 HA2 0.03 -0.04 0.06 -0.51 4.01 3.54 2ytwA5 GLY 49 HA3 0.03 0.38 0.58 -0.51 4.01 4.50 2ytwA5 ALA 50 H 0.03 0.33 0.08 -0.55 8.40 8.30 2ytwA5 ALA 50 HA 0.07 0.08 0.92 -0.75 4.34 4.66 2ytwA5 ALA 50 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 2ytwA5 TYR 51 H 0.17 0.18 0.15 -0.55 8.29 8.25 2ytwA5 TYR 51 HA 0.04 0.47 0.86 -0.75 4.56 5.18 2ytwA5 TYR 51 HB2 0.12 0.01 -0.01 -0.04 3.06 3.13 2ytwA5 TYR 51 HB3 0.04 0.00 0.16 -0.04 2.98 3.15 2ytwA5 TYR 51 HD2 0.15 -0.02 -0.10 -0.04 7.15 7.13 2ytwA5 TYR 51 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2ytwA5 ILE 52 H -0.34 0.52 0.26 -0.55 8.25 8.14 2ytwA5 ILE 52 HA -0.20 0.15 0.74 -0.75 4.18 4.12 2ytwA5 ILE 52 HB -0.22 -0.10 0.13 -0.04 1.89 1.66 2ytwA5 ILE 52 HG12 -0.09 -0.01 -0.23 -0.04 1.49 1.13 2ytwA5 ILE 52 HG13 -0.11 0.05 -0.17 -0.04 1.21 0.95 2ytwA5 ILE 52 HG23 -0.12 -0.01 -0.32 -0.04 0.93 0.43 2ytwA5 ILE 52 HD13 -0.07 0.05 -0.19 -0.04 0.88 0.63 2ytwA5 ILE 53 H -0.17 0.74 0.46 -0.55 8.25 8.74 2ytwA5 ILE 53 HA -0.21 0.12 0.73 -0.75 4.18 4.06 2ytwA5 ILE 53 HB -0.01 0.02 -0.04 -0.04 1.89 1.82 2ytwA5 ILE 53 HG12 0.27 0.02 -0.12 -0.04 1.49 1.62 2ytwA5 ILE 53 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 2ytwA5 ILE 53 HG23 0.07 0.00 0.02 -0.04 0.93 0.98 2ytwA5 ILE 53 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.74 2ytwA5 GLU 54 H -0.09 0.28 0.15 -0.55 8.60 8.40 2ytwA5 GLU 54 HA -0.04 0.05 0.39 -0.75 4.29 3.93 2ytwA5 GLU 54 HB2 -0.01 0.27 0.03 -0.04 2.09 2.34 2ytwA5 GLU 54 HB3 -0.01 -0.08 -0.13 -0.04 1.99 1.72 2ytwA5 GLU 54 HG2 -0.00 -0.06 -0.28 -0.04 2.34 1.96 2ytwA5 GLU 54 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.19 2ytwA5 VAL 55 H -0.03 0.21 0.04 -0.55 8.24 7.92 2ytwA5 VAL 55 HA -0.02 0.09 1.05 -0.75 4.13 4.50 2ytwA5 VAL 55 HB -0.04 -0.06 -0.16 -0.04 2.12 1.81 2ytwA5 VAL 55 HG13 -0.03 -0.03 0.09 -0.04 0.97 0.96 2ytwA5 VAL 55 HG23 -0.03 0.09 -0.15 -0.04 0.95 0.82 2ytwA5 ILE 56 H 0.00 0.12 -0.05 -0.55 8.25 7.77 2ytwA5 ILE 56 HA 0.01 0.01 0.34 -0.75 4.18 3.79 2ytwA5 ILE 56 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 2ytwA5 ILE 56 HG12 0.02 -0.08 -0.22 -0.04 1.49 1.18 2ytwA5 ILE 56 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 2ytwA5 ILE 56 HG23 0.04 0.07 -0.06 -0.04 0.93 0.94 2ytwA5 ILE 56 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2ytwA5 PRO 57 HA 0.00 0.06 0.50 -0.51 4.44 4.49 2ytwA5 PRO 57 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 2ytwA5 PRO 57 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 2ytwA5 PRO 57 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 2ytwA5 PRO 57 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2ytwA5 PRO 57 HD2 0.01 0.04 0.20 -0.04 3.68 3.90 2ytwA5 PRO 57 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 2ytwA5 ASP 58 H 0.00 0.13 0.18 -0.55 8.40 8.17 2ytwA5 ASP 58 HA 0.01 0.01 0.33 -0.75 4.63 4.23 2ytwA5 ASP 58 HB2 0.02 -0.07 -0.25 -0.04 2.71 2.37 2ytwA5 ASP 58 HB3 0.04 0.15 0.18 -0.04 2.70 3.03 2ytwA5 THR 59 H -0.01 0.03 -0.15 -0.55 8.28 7.60 2ytwA5 THR 59 HA -0.04 0.27 0.88 -0.75 4.39 4.75 2ytwA5 THR 59 HB -0.10 -0.02 -0.08 -0.04 4.32 4.08 2ytwA5 THR 59 HG23 0.05 0.02 -0.36 -0.04 1.22 0.90 2ytwA5 PRO 60 HA -0.06 0.10 0.43 -0.51 4.44 4.41 2ytwA5 PRO 60 HB2 -0.09 -0.15 -0.03 -0.04 2.28 1.97 2ytwA5 PRO 60 HB3 -0.09 0.12 0.16 -0.04 2.02 2.17 2ytwA5 PRO 60 HG2 -0.21 -0.03 0.05 -0.04 2.03 1.80 2ytwA5 PRO 60 HG3 -0.27 0.14 0.18 -0.04 2.03 2.04 2ytwA5 PRO 60 HD2 -0.27 0.06 0.21 -0.04 3.68 3.64 2ytwA5 PRO 60 HD3 -0.20 0.21 0.21 -0.04 3.65 3.83 2ytwA5 ALA 61 H -0.08 0.14 -0.49 -0.55 8.40 7.43 2ytwA5 ALA 61 HA -0.05 0.14 0.69 -0.75 4.34 4.36 2ytwA5 ALA 61 HB3 -0.06 0.10 -0.02 -0.04 1.41 1.39 2ytwA5 GLU 62 H -0.04 0.12 -0.08 -0.55 8.60 8.05 2ytwA5 GLU 62 HA -0.03 0.26 0.40 -0.75 4.29 4.16 2ytwA5 GLU 62 HB2 -0.02 0.15 0.02 -0.04 2.09 2.21 2ytwA5 GLU 62 HB3 -0.02 -0.06 0.20 -0.04 1.99 2.07 2ytwA5 GLU 62 HG2 -0.01 -0.02 -0.18 -0.04 2.34 2.08 2ytwA5 GLU 62 HG3 -0.02 0.05 -0.18 -0.04 2.34 2.15 2ytwA5 ALA 63 H -0.03 0.26 -0.13 -0.55 8.40 7.95 2ytwA5 ALA 63 HA -0.02 0.11 0.44 -0.75 4.34 4.11 2ytwA5 ALA 63 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2ytwA5 GLY 64 H -0.03 0.05 -0.50 -0.55 8.43 7.39 2ytwA5 GLY 64 HA2 -0.03 0.09 0.37 -0.51 4.01 3.94 2ytwA5 GLY 64 HA3 -0.03 0.04 0.21 -0.51 4.01 3.72 2ytwA5 GLY 65 H -0.03 0.26 -0.72 -0.55 8.43 7.40 2ytwA5 GLY 65 HA2 -0.02 0.05 0.18 -0.51 4.01 3.70 2ytwA5 GLY 65 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 2ytwA5 LEU 66 H -0.03 0.17 -0.08 -0.55 8.37 7.89 2ytwA5 LEU 66 HA -0.04 -0.05 0.32 -0.75 4.35 3.82 2ytwA5 LEU 66 HB2 -0.04 0.16 -0.01 -0.04 1.64 1.71 2ytwA5 LEU 66 HB3 -0.05 -0.07 -0.14 -0.04 1.64 1.34 2ytwA5 LEU 66 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 2ytwA5 LEU 66 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2ytwA5 LEU 66 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 2ytwA5 LYS 67 H -0.05 0.12 0.20 -0.55 8.42 8.13 2ytwA5 LYS 67 HA -0.04 0.14 0.89 -0.75 4.32 4.56 2ytwA5 LYS 67 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 2ytwA5 LYS 67 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.76 2ytwA5 LYS 67 HG2 -0.02 0.10 -0.24 -0.04 1.46 1.25 2ytwA5 LYS 67 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 2ytwA5 LYS 67 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.59 2ytwA5 LYS 67 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 2ytwA5 LYS 67 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 2ytwA5 LYS 67 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2ytwA5 GLU 68 H -0.04 0.10 0.07 -0.55 8.60 8.19 2ytwA5 GLU 68 HA -0.11 -0.07 0.13 -0.75 4.29 3.49 2ytwA5 GLU 68 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 2ytwA5 GLU 68 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2ytwA5 GLU 68 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.24 2ytwA5 GLU 68 HG3 -0.08 -0.13 -0.58 -0.04 2.34 1.50 2ytwA5 ASN 69 H -0.23 0.47 0.22 -0.55 8.53 8.44 2ytwA5 ASN 69 HA -0.05 0.01 0.40 -0.75 4.76 4.36 2ytwA5 ASN 69 HB2 0.04 0.19 0.20 -0.04 2.88 3.27 2ytwA5 ASN 69 HB3 0.16 -0.03 0.15 -0.04 2.79 3.02 2ytwA5 ASN 69 HD21 0.18 0.02 0.06 -0.04 7.03 7.25 2ytwA5 ASN 69 HD22 0.10 -0.01 -0.00 -0.04 7.74 7.79 2ytwA5 ASP 70 H -0.23 -0.01 0.14 -0.55 8.40 7.75 2ytwA5 ASP 70 HA -0.14 0.29 0.91 -0.75 4.63 4.94 2ytwA5 ASP 70 HB2 -0.11 0.16 0.03 -0.04 2.71 2.75 2ytwA5 ASP 70 HB3 -0.08 -0.13 -0.05 -0.04 2.70 2.39 2ytwA5 VAL 71 H -0.12 0.20 0.09 -0.55 8.24 7.86 2ytwA5 VAL 71 HA 0.00 0.33 0.76 -0.75 4.13 4.47 2ytwA5 VAL 71 HB -0.16 -0.01 0.04 -0.04 2.12 1.94 2ytwA5 VAL 71 HG13 0.05 -0.02 -0.36 -0.04 0.97 0.59 2ytwA5 VAL 71 HG23 -0.28 0.02 -0.40 -0.04 0.95 0.25 2ytwA5 ILE 72 H -0.01 0.32 0.14 -0.55 8.25 8.15 2ytwA5 ILE 72 HA -0.03 0.11 0.56 -0.75 4.18 4.07 2ytwA5 ILE 72 HB -0.00 -0.12 0.08 -0.04 1.89 1.80 2ytwA5 ILE 72 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.39 2ytwA5 ILE 72 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.00 2ytwA5 ILE 72 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2ytwA5 ILE 72 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 2ytwA5 ILE 73 H -0.02 0.31 0.33 -0.55 8.25 8.33 2ytwA5 ILE 73 HA 0.00 0.31 1.01 -0.75 4.18 4.74 2ytwA5 ILE 73 HB -0.00 -0.01 0.11 -0.04 1.89 1.94 2ytwA5 ILE 73 HG12 -0.02 0.02 0.13 -0.04 1.49 1.59 2ytwA5 ILE 73 HG13 -0.01 -0.06 0.30 -0.04 1.21 1.39 2ytwA5 ILE 73 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 2ytwA5 ILE 73 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2ytwA5 SER 74 H -0.01 0.10 0.27 -0.55 8.46 8.28 2ytwA5 SER 74 HA -0.00 0.17 0.67 -0.75 4.49 4.58 2ytwA5 SER 74 HB2 -0.00 0.13 -0.22 -0.04 3.95 3.81 2ytwA5 SER 74 HB3 -0.01 0.00 -0.10 -0.04 3.93 3.78 2ytwA5 ILE 75 H -0.00 0.78 0.16 -0.55 8.25 8.64 2ytwA5 ILE 75 HA -0.01 0.23 0.68 -0.75 4.18 4.33 2ytwA5 ILE 75 HB -0.01 0.05 -0.01 -0.04 1.89 1.88 2ytwA5 ILE 75 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2ytwA5 ILE 75 HG13 -0.01 -0.15 -0.72 -0.04 1.21 0.29 2ytwA5 ILE 75 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 2ytwA5 ILE 75 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2ytwA5 ASN 76 H -0.01 0.64 0.12 -0.55 8.53 8.73 2ytwA5 ASN 76 HA -0.01 0.02 0.34 -0.75 4.76 4.36 2ytwA5 ASN 76 HB2 -0.01 -0.03 -0.46 -0.04 2.88 2.35 2ytwA5 ASN 76 HB3 -0.00 0.09 0.21 -0.04 2.79 3.04 2ytwA5 ASN 76 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2ytwA5 ASN 76 HD22 -0.01 0.03 0.08 -0.04 7.74 7.81 2ytwA5 GLY 77 H -0.01 0.05 -0.35 -0.55 8.43 7.58 2ytwA5 GLY 77 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2ytwA5 GLY 77 HA3 -0.00 0.17 0.55 -0.51 4.01 4.21 2ytwA5 GLN 78 H -0.00 0.06 -0.41 -0.55 8.47 7.57 2ytwA5 GLN 78 HA -0.00 0.17 0.88 -0.75 4.36 4.66 2ytwA5 GLN 78 HB2 -0.00 0.13 -0.09 -0.04 2.15 2.15 2ytwA5 GLN 78 HB3 -0.00 -0.03 -0.07 -0.04 2.02 1.88 2ytwA5 GLN 78 HG2 -0.00 0.10 -0.07 -0.04 2.40 2.39 2ytwA5 GLN 78 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.27 2ytwA5 GLN 78 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2ytwA5 GLN 78 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2ytwA5 SER 79 H -0.00 0.18 0.10 -0.55 8.46 8.19 2ytwA5 SER 79 HA -0.00 0.10 0.74 -0.75 4.49 4.58 2ytwA5 SER 79 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2ytwA5 SER 79 HB3 0.00 0.08 0.02 -0.04 3.93 3.99 2ytwA5 VAL 80 H 0.00 0.42 0.09 -0.55 8.24 8.21 2ytwA5 VAL 80 HA 0.01 0.20 0.85 -0.75 4.13 4.43 2ytwA5 VAL 80 HB 0.01 -0.18 -0.00 -0.04 2.12 1.91 2ytwA5 VAL 80 HG13 0.00 0.03 -0.29 -0.04 0.97 0.66 2ytwA5 VAL 80 HG23 0.00 -0.00 -0.28 -0.04 0.95 0.63 2ytwA5 VAL 81 H 0.01 0.11 0.10 -0.55 8.24 7.91 2ytwA5 VAL 81 HA 0.02 0.23 0.60 -0.75 4.13 4.22 2ytwA5 VAL 81 HB 0.01 -0.04 0.23 -0.04 2.12 2.28 2ytwA5 VAL 81 HG13 0.01 0.05 -0.14 -0.04 0.97 0.85 2ytwA5 VAL 81 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2ytwA5 SER 82 H 0.02 0.13 -0.01 -0.55 8.46 8.04 2ytwA5 SER 82 HA 0.02 0.22 0.57 -0.75 4.49 4.55 2ytwA5 SER 82 HB2 0.01 0.32 -0.02 -0.04 3.95 4.22 2ytwA5 SER 82 HB3 0.01 -0.03 -0.05 -0.04 3.93 3.82 2ytwA5 ALA 83 H 0.03 0.28 0.12 -0.55 8.40 8.28 2ytwA5 ALA 83 HA 0.02 0.06 0.30 -0.75 4.34 3.97 2ytwA5 ALA 83 HB3 0.03 0.03 -0.04 -0.04 1.41 1.40 2ytwA5 ASN 84 H 0.02 0.03 -0.45 -0.55 8.53 7.59 2ytwA5 ASN 84 HA 0.01 0.18 0.45 -0.75 4.76 4.64 2ytwA5 ASN 84 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 2ytwA5 ASN 84 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 2ytwA5 ASN 84 HD21 0.01 0.09 0.09 -0.04 7.03 7.17 2ytwA5 ASN 84 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2ytwA5 ASP 85 H 0.01 0.23 -0.33 -0.55 8.40 7.76 2ytwA5 ASP 85 HA 0.01 0.17 0.53 -0.75 4.63 4.58 2ytwA5 ASP 85 HB2 0.01 0.01 0.18 -0.04 2.71 2.86 2ytwA5 ASP 85 HB3 0.01 0.06 -0.06 -0.04 2.70 2.66 2ytwA5 VAL 86 H 0.01 0.31 -0.09 -0.55 8.24 7.91 2ytwA5 VAL 86 HA -0.00 0.09 0.31 -0.75 4.13 3.77 2ytwA5 VAL 86 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 2ytwA5 VAL 86 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 2ytwA5 VAL 86 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 2ytwA5 SER 87 H 0.01 0.15 -0.72 -0.55 8.46 7.35 2ytwA5 SER 87 HA 0.00 0.10 0.44 -0.75 4.49 4.27 2ytwA5 SER 87 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2ytwA5 SER 87 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2ytwA5 ASP 88 H 0.00 0.25 -0.40 -0.55 8.40 7.70 2ytwA5 ASP 88 HA 0.01 0.08 0.46 -0.75 4.63 4.42 2ytwA5 ASP 88 HB2 0.00 0.16 0.25 -0.04 2.71 3.08 2ytwA5 ASP 88 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.62 2ytwA5 VAL 89 H 0.00 0.33 -0.16 -0.55 8.24 7.86 2ytwA5 VAL 89 HA -0.00 0.01 0.35 -0.75 4.13 3.73 2ytwA5 VAL 89 HB -0.01 0.10 -0.03 -0.04 2.12 2.14 2ytwA5 VAL 89 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.88 2ytwA5 VAL 89 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2ytwA5 ILE 90 H -0.00 0.10 -0.88 -0.55 8.25 6.92 2ytwA5 ILE 90 HA -0.01 0.13 0.31 -0.75 4.18 3.86 2ytwA5 ILE 90 HB 0.00 0.17 0.02 -0.04 1.89 2.04 2ytwA5 ILE 90 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 2ytwA5 ILE 90 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 2ytwA5 ILE 90 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 2ytwA5 ILE 90 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2ytwA5 LYS 91 H 0.00 0.27 -0.13 -0.55 8.42 8.01 2ytwA5 LYS 91 HA 0.01 0.12 0.60 -0.75 4.32 4.30 2ytwA5 LYS 91 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 2ytwA5 LYS 91 HB3 0.01 -0.10 0.10 -0.04 1.79 1.77 2ytwA5 LYS 91 HG2 0.01 0.24 0.02 -0.04 1.46 1.68 2ytwA5 LYS 91 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 2ytwA5 LYS 91 HD2 0.01 0.11 0.10 -0.04 1.69 1.86 2ytwA5 LYS 91 HD3 0.01 -0.09 0.05 -0.04 1.68 1.60 2ytwA5 LYS 91 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2ytwA5 LYS 91 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2ytwA5 ARG 92 H 0.00 0.31 -0.19 -0.55 8.46 8.02 2ytwA5 ARG 92 HA 0.00 0.04 0.52 -0.75 4.34 4.14 2ytwA5 ARG 92 HB2 0.00 0.02 -0.06 -0.04 1.90 1.82 2ytwA5 ARG 92 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.78 2ytwA5 ARG 92 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2ytwA5 ARG 92 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 2ytwA5 ARG 92 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2ytwA5 ARG 92 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2ytwA5 GLU 93 H -0.00 0.48 0.08 -0.55 8.60 8.61 2ytwA5 GLU 93 HA -0.00 0.08 0.86 -0.75 4.29 4.48 2ytwA5 GLU 93 HB2 -0.01 0.26 0.10 -0.04 2.09 2.40 2ytwA5 GLU 93 HB3 -0.01 -0.17 0.11 -0.04 1.99 1.88 2ytwA5 GLU 93 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.21 2ytwA5 GLU 93 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2ytwA5 SER 94 H -0.00 0.04 0.16 -0.55 8.46 8.11 2ytwA5 SER 94 HA -0.01 0.19 0.44 -0.75 4.49 4.36 2ytwA5 SER 94 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.98 2ytwA5 SER 94 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2ytwA5 THR 95 H -0.01 -0.08 -0.09 -0.55 8.28 7.54 2ytwA5 THR 95 HA -0.02 0.31 0.86 -0.75 4.39 4.79 2ytwA5 THR 95 HB -0.01 -0.07 -0.06 -0.04 4.32 4.14 2ytwA5 THR 95 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 2ytwA5 LEU 96 H -0.02 0.16 0.13 -0.55 8.37 8.09 2ytwA5 LEU 96 HA -0.02 0.11 0.73 -0.75 4.35 4.41 2ytwA5 LEU 96 HB2 -0.03 -0.05 0.29 -0.04 1.64 1.82 2ytwA5 LEU 96 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.55 2ytwA5 LEU 96 HG -0.03 0.18 -0.52 -0.04 1.64 1.23 2ytwA5 LEU 96 HD13 -0.04 -0.05 -0.15 -0.04 0.93 0.66 2ytwA5 LEU 96 HD23 -0.02 0.04 -0.20 -0.04 0.89 0.67 2ytwA5 ASN 97 H -0.01 0.18 -0.00 -0.55 8.53 8.15 2ytwA5 ASN 97 HA -0.02 0.25 0.71 -0.75 4.76 4.95 2ytwA5 ASN 97 HB2 -0.01 -0.15 0.25 -0.04 2.88 2.92 2ytwA5 ASN 97 HB3 -0.01 0.07 0.10 -0.04 2.79 2.91 2ytwA5 ASN 97 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2ytwA5 ASN 97 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 2ytwA5 MET 98 H -0.02 0.68 0.01 -0.55 8.47 8.59 2ytwA5 MET 98 HA -0.02 0.16 0.78 -0.75 4.52 4.70 2ytwA5 MET 98 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 2ytwA5 MET 98 HB3 -0.02 -0.07 0.10 -0.04 2.03 2.00 2ytwA5 MET 98 HG2 -0.02 -0.12 -0.10 -0.04 2.63 2.35 2ytwA5 MET 98 HG3 -0.02 0.25 0.03 -0.04 2.56 2.77 2ytwA5 MET 98 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.97 2ytwA5 VAL 99 H -0.02 0.33 0.25 -0.55 8.24 8.25 2ytwA5 VAL 99 HA -0.02 0.28 0.78 -0.75 4.13 4.42 2ytwA5 VAL 99 HB -0.01 -0.10 0.13 -0.04 2.12 2.10 2ytwA5 VAL 99 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.73 2ytwA5 VAL 99 HG23 -0.01 0.05 -0.31 -0.04 0.95 0.64 2ytwA5 VAL 100 H -0.03 0.48 0.12 -0.55 8.24 8.27 2ytwA5 VAL 100 HA -0.04 0.20 0.90 -0.75 4.13 4.43 2ytwA5 VAL 100 HB -0.04 -0.09 -0.07 -0.04 2.12 1.88 2ytwA5 VAL 100 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.84 2ytwA5 VAL 100 HG23 -0.08 0.10 0.00 -0.04 0.95 0.93 2ytwA5 ARG 101 H -0.07 0.24 0.20 -0.55 8.46 8.28 2ytwA5 ARG 101 HA -0.04 0.14 0.78 -0.75 4.34 4.47 2ytwA5 ARG 101 HB2 -0.07 -0.01 0.16 -0.04 1.90 1.93 2ytwA5 ARG 101 HB3 -0.05 0.05 -0.13 -0.04 1.80 1.64 2ytwA5 ARG 101 HG2 -0.03 -0.05 -0.17 -0.04 1.67 1.38 2ytwA5 ARG 101 HG3 -0.03 -0.00 -0.09 -0.04 1.67 1.51 2ytwA5 ARG 101 HD2 -0.02 0.05 -0.34 -0.04 3.22 2.87 2ytwA5 ARG 101 HD3 -0.02 -0.05 -0.43 -0.04 3.22 2.68 2ytwA5 ARG 102 H -0.03 0.60 0.28 -0.55 8.46 8.76 2ytwA5 ARG 102 HA -0.04 0.21 0.98 -0.75 4.34 4.73 2ytwA5 ARG 102 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 2ytwA5 ARG 102 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 2ytwA5 ARG 102 HG2 -0.02 0.01 0.00 -0.04 1.67 1.61 2ytwA5 ARG 102 HG3 -0.04 0.06 -0.05 -0.04 1.67 1.60 2ytwA5 ARG 102 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2ytwA5 ARG 102 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 2ytwA5 GLY 103 H -0.03 0.31 0.02 -0.55 8.43 8.19 2ytwA5 GLY 103 HA2 -0.00 0.10 0.37 -0.51 4.01 3.97 2ytwA5 GLY 103 HA3 -0.01 0.08 0.80 -0.51 4.01 4.37 2ytwA5 ASN 104 H -0.01 0.20 0.19 -0.55 8.53 8.36 2ytwA5 ASN 104 HA -0.00 0.22 0.84 -0.75 4.76 5.06 2ytwA5 ASN 104 HB2 -0.00 -0.01 0.14 -0.04 2.88 2.97 2ytwA5 ASN 104 HB3 0.00 0.04 -0.05 -0.04 2.79 2.74 2ytwA5 ASN 104 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 2ytwA5 ASN 104 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2ytwA5 GLU 105 H -0.01 0.18 -0.01 -0.55 8.60 8.22 2ytwA5 GLU 105 HA -0.01 0.19 0.78 -0.75 4.29 4.49 2ytwA5 GLU 105 HB2 -0.01 0.06 0.09 -0.04 2.09 2.18 2ytwA5 GLU 105 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2ytwA5 GLU 105 HG2 -0.01 -0.15 -0.00 -0.04 2.34 2.14 2ytwA5 GLU 105 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 2ytwA5 ASP 106 H -0.01 0.16 0.14 -0.55 8.40 8.14 2ytwA5 ASP 106 HA -0.02 0.21 0.99 -0.75 4.63 5.06 2ytwA5 ASP 106 HB2 -0.02 0.03 -0.23 -0.04 2.71 2.45 2ytwA5 ASP 106 HB3 -0.02 -0.03 -0.10 -0.04 2.70 2.52 2ytwA5 ILE 107 H -0.02 0.78 0.32 -0.55 8.25 8.78 2ytwA5 ILE 107 HA -0.02 0.13 1.00 -0.75 4.18 4.54 2ytwA5 ILE 107 HB -0.02 -0.02 0.08 -0.04 1.89 1.89 2ytwA5 ILE 107 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.36 2ytwA5 ILE 107 HG13 -0.02 -0.08 -0.33 -0.04 1.21 0.74 2ytwA5 ILE 107 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 2ytwA5 ILE 107 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82 2ytwA5 MET 108 H -0.01 0.13 0.15 -0.55 8.47 8.18 2ytwA5 MET 108 HA -0.02 0.23 0.64 -0.75 4.52 4.62 2ytwA5 MET 108 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 2ytwA5 MET 108 HB3 -0.01 -0.01 -0.03 -0.04 2.03 1.93 2ytwA5 MET 108 HG2 -0.01 0.04 -0.05 -0.04 2.63 2.57 2ytwA5 MET 108 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2ytwA5 MET 108 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.96 2ytwA5 ILE 109 H -0.02 0.67 0.24 -0.55 8.25 8.59 2ytwA5 ILE 109 HA -0.02 0.36 0.96 -0.75 4.18 4.72 2ytwA5 ILE 109 HB -0.03 -0.17 0.10 -0.04 1.89 1.75 2ytwA5 ILE 109 HG12 -0.03 0.07 -0.24 -0.04 1.49 1.25 2ytwA5 ILE 109 HG13 -0.03 -0.10 -0.24 -0.04 1.21 0.79 2ytwA5 ILE 109 HG23 -0.03 0.04 -0.38 -0.04 0.93 0.53 2ytwA5 ILE 109 HD13 -0.03 0.11 -0.24 -0.04 0.88 0.68 2ytwA5 THR 110 H -0.02 0.28 0.10 -0.55 8.28 8.09 2ytwA5 THR 110 HA -0.02 0.23 0.77 -0.75 4.39 4.62 2ytwA5 THR 110 HB -0.02 0.03 0.16 -0.04 4.32 4.46 2ytwA5 THR 110 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 2ytwA5 VAL 111 H -0.03 0.39 0.41 -0.55 8.24 8.46 2ytwA5 VAL 111 HA -0.04 0.25 1.01 -0.75 4.13 4.60 2ytwA5 VAL 111 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2ytwA5 VAL 111 HG13 -0.07 -0.04 -0.34 -0.04 0.97 0.48 2ytwA5 VAL 111 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.72 2ytwA5 ILE 112 H -0.05 0.19 0.10 -0.55 8.25 7.94 2ytwA5 ILE 112 HA -0.04 0.33 0.99 -0.75 4.18 4.71 2ytwA5 ILE 112 HB -0.04 -0.06 0.21 -0.04 1.89 1.96 2ytwA5 ILE 112 HG12 -0.03 -0.04 -0.14 -0.04 1.49 1.25 2ytwA5 ILE 112 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.10 2ytwA5 ILE 112 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 2ytwA5 ILE 112 HD13 -0.02 0.04 -0.18 -0.04 0.88 0.68 2ytwA5 PRO 113 HA -0.15 0.03 0.49 -0.51 4.44 4.30 2ytwA5 PRO 113 HB2 -0.04 0.00 -0.09 -0.04 2.28 2.11 2ytwA5 PRO 113 HB3 -0.07 -0.12 -0.09 -0.04 2.02 1.70 2ytwA5 PRO 113 HG2 -0.02 0.21 0.13 -0.04 2.03 2.30 2ytwA5 PRO 113 HG3 -0.03 -0.03 -0.04 -0.04 2.03 1.89 2ytwA5 PRO 113 HD2 -0.03 0.40 0.31 -0.04 3.68 4.31 2ytwA5 PRO 113 HD3 -0.05 0.01 -0.33 -0.04 3.65 3.25 2ytwA5 GLU 114 H -0.17 0.20 0.33 -0.55 8.60 8.42 2ytwA5 GLU 114 HA 0.01 0.14 0.73 -0.75 4.29 4.42 2ytwA5 GLU 114 HB2 0.16 -0.04 0.09 -0.04 2.09 2.25 2ytwA5 GLU 114 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 2ytwA5 GLU 114 HG2 -0.10 0.02 0.18 -0.04 2.34 2.40 2ytwA5 GLU 114 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 2ytwA5 GLU 115 H 0.04 0.14 0.13 -0.55 8.60 8.36 2ytwA5 GLU 115 HA 0.06 0.10 0.39 -0.75 4.29 4.08 2ytwA5 GLU 115 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 2ytwA5 GLU 115 HB3 0.03 0.01 -0.10 -0.04 1.99 1.89 2ytwA5 GLU 115 HG2 0.02 0.08 -0.08 -0.04 2.34 2.32 2ytwA5 GLU 115 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 2ytwA5 ILE 116 H 0.08 0.66 0.37 -0.55 8.25 8.82 2ytwA5 ILE 116 HA 0.03 0.08 0.91 -0.75 4.18 4.44 2ytwA5 ILE 116 HB -0.06 -0.07 0.10 -0.04 1.89 1.82 2ytwA5 ILE 116 HG12 0.13 0.03 0.07 -0.04 1.49 1.69 2ytwA5 ILE 116 HG13 0.01 0.15 -0.04 -0.04 1.21 1.29 2ytwA5 ILE 116 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2ytwA5 ILE 116 HD13 -0.17 -0.05 -0.06 -0.04 0.88 0.57 2ytwA5 ASP 117 H -0.01 0.05 0.16 -0.55 8.40 8.05 2ytwA5 ASP 117 HA 0.00 0.08 0.36 -0.75 4.63 4.32 2ytwA5 ASP 117 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.74 2ytwA5 ASP 117 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 2ytwA5 PRO 118 HA 0.00 0.10 0.26 -0.51 4.44 4.30 2ytwA5 PRO 118 HB2 -0.00 0.07 0.05 -0.04 2.28 2.35 2ytwA5 PRO 118 HB3 0.00 0.13 0.01 -0.04 2.02 2.12 2ytwA5 PRO 118 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2ytwA5 PRO 118 HG3 -0.00 0.19 0.01 -0.04 2.03 2.19 2ytwA5 PRO 118 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 2ytwA5 PRO 118 HD3 0.00 0.17 0.10 -0.04 3.65 3.88