============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -14.098 14.402 -28.441 -99.200 -91.000 PHE 10 1.000 -0.187 12.996 -28.586 -99.200 -91.000 PHE 12 1.000 -6.026 15.181 -19.101 -99.200 -91.000 PHE 76 1.000 0.903 -69.366 -13.572 -99.200 -91.000 TYR 95 0.840 -1.190 -84.481 -1.865 -99.200 -91.000 PHE 106 1.000 -1.445-104.527 -1.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx5A11 HIS 1 H 0.13 0.00 0.04 -0.55 8.41 8.04 1yx5A11 HIS 1 HA -0.00 -0.08 0.18 -0.75 4.63 3.98 1yx5A11 HIS 1 HB2 -0.00 -0.03 0.09 -0.04 3.26 3.28 1yx5A11 HIS 1 HB3 -0.00 0.05 0.11 -0.04 3.20 3.31 1yx5A11 HIS 1 HD2 0.00 -0.03 0.03 -0.04 6.97 6.93 1yx5A11 HIS 1 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 1yx5A11 MET 2 H 0.00 0.00 0.06 -0.55 8.47 7.99 1yx5A11 MET 2 HA 0.01 0.14 0.40 -0.75 4.52 4.33 1yx5A11 MET 2 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 1yx5A11 MET 2 HB3 -0.02 -0.18 0.08 -0.04 2.03 1.87 1yx5A11 MET 2 HG2 0.00 0.04 0.08 -0.04 2.63 2.71 1yx5A11 MET 2 HG3 0.01 0.03 0.03 -0.04 2.56 2.58 1yx5A11 MET 2 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1yx5A11 LEU 3 H -0.01 0.13 0.10 -0.55 8.37 8.04 1yx5A11 LEU 3 HA -0.04 0.26 0.76 -0.75 4.35 4.57 1yx5A11 LEU 3 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.64 1yx5A11 LEU 3 HB3 -0.03 0.03 0.20 -0.04 1.64 1.80 1yx5A11 LEU 3 HG -0.00 0.07 -0.22 -0.04 1.64 1.45 1yx5A11 LEU 3 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1yx5A11 LEU 3 HD23 -0.03 0.01 0.05 -0.04 0.89 0.88 1yx5A11 GLY 4 H -0.04 -0.03 -0.35 -0.55 8.43 7.46 1yx5A11 GLY 4 HA2 -0.04 0.22 0.57 -0.51 4.01 4.25 1yx5A11 GLY 4 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 1yx5A11 LEU 5 H -0.04 0.17 -0.00 -0.55 8.37 7.95 1yx5A11 LEU 5 HA -0.07 0.20 0.83 -0.75 4.35 4.56 1yx5A11 LEU 5 HB2 -0.03 0.02 0.17 -0.04 1.64 1.76 1yx5A11 LEU 5 HB3 -0.03 0.01 0.19 -0.04 1.64 1.77 1yx5A11 LEU 5 HG -0.05 0.11 -0.13 -0.04 1.64 1.53 1yx5A11 LEU 5 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1yx5A11 LEU 5 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1yx5A11 GLY 6 H -0.08 0.26 -0.36 -0.55 8.43 7.70 1yx5A11 GLY 6 HA2 -0.05 0.25 0.70 -0.51 4.01 4.39 1yx5A11 GLY 6 HA3 -0.08 0.04 0.26 -0.51 4.01 3.71 1yx5A11 ALA 7 H -0.06 0.15 -0.61 -0.55 8.40 7.34 1yx5A11 ALA 7 HA -0.03 0.00 0.25 -0.75 4.34 3.81 1yx5A11 ALA 7 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.23 1yx5A11 SER 8 H -0.11 -0.06 -0.61 -0.55 8.46 7.13 1yx5A11 SER 8 HA -0.06 0.23 0.71 -0.75 4.49 4.61 1yx5A11 SER 8 HB2 -0.17 0.18 -0.23 -0.04 3.95 3.68 1yx5A11 SER 8 HB3 -0.17 0.01 -0.08 -0.04 3.93 3.65 1yx5A11 ASP 9 H -0.22 0.04 -0.15 -0.55 8.40 7.52 1yx5A11 ASP 9 HA -0.24 0.19 0.48 -0.75 4.63 4.31 1yx5A11 ASP 9 HB2 -0.37 -0.09 0.07 -0.04 2.71 2.28 1yx5A11 ASP 9 HB3 -1.17 0.01 -0.05 -0.04 2.70 1.44 1yx5A11 PHE 10 H -0.16 0.05 -0.34 -0.55 8.34 7.33 1yx5A11 PHE 10 HA -0.04 0.20 0.69 -0.75 4.62 4.72 1yx5A11 PHE 10 HB2 -0.07 0.03 0.10 -0.04 3.15 3.17 1yx5A11 PHE 10 HB3 -0.08 -0.04 0.08 -0.04 3.06 2.98 1yx5A11 PHE 10 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.14 1yx5A11 PHE 10 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.30 1yx5A11 PHE 10 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1yx5A11 GLU 11 H 0.05 0.37 -0.36 -0.55 8.60 8.12 1yx5A11 GLU 11 HA -0.01 0.19 0.77 -0.75 4.29 4.48 1yx5A11 GLU 11 HB2 0.07 0.07 -0.09 -0.04 2.09 2.10 1yx5A11 GLU 11 HB3 0.12 0.04 0.12 -0.04 1.99 2.23 1yx5A11 GLU 11 HG2 0.19 0.02 0.00 -0.04 2.34 2.51 1yx5A11 GLU 11 HG3 0.41 -0.01 -0.10 -0.04 2.34 2.60 1yx5A11 PHE 12 H -0.40 0.27 -0.09 -0.55 8.34 7.58 1yx5A11 PHE 12 HA 0.04 -0.01 0.30 -0.75 4.62 4.19 1yx5A11 PHE 12 HB2 0.03 0.25 -0.23 -0.04 3.15 3.17 1yx5A11 PHE 12 HB3 0.03 -0.02 0.16 -0.04 3.06 3.19 1yx5A11 PHE 12 HD2 0.03 0.01 -0.14 -0.04 7.28 7.13 1yx5A11 PHE 12 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 1yx5A11 PHE 12 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1yx5A11 GLY 13 H 0.10 -0.05 -0.69 -0.55 8.43 7.25 1yx5A11 GLY 13 HA2 0.09 0.20 0.71 -0.51 4.01 4.50 1yx5A11 GLY 13 HA3 0.09 0.09 0.23 -0.51 4.01 3.91 1yx5A11 VAL 14 H 0.07 -0.07 -0.13 -0.55 8.24 7.55 1yx5A11 VAL 14 HA 0.09 0.27 0.82 -0.75 4.13 4.55 1yx5A11 VAL 14 HB 0.35 0.08 -0.17 -0.04 2.12 2.34 1yx5A11 VAL 14 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 1yx5A11 VAL 14 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1yx5A11 ASP 15 H 0.01 -0.05 0.06 -0.55 8.40 7.87 1yx5A11 ASP 15 HA -0.01 0.31 0.91 -0.75 4.63 5.08 1yx5A11 ASP 15 HB2 -0.07 0.08 -0.03 -0.04 2.71 2.66 1yx5A11 ASP 15 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.72 1yx5A11 PRO 16 HA 0.03 0.13 0.37 -0.51 4.44 4.46 1yx5A11 PRO 16 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 1yx5A11 PRO 16 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1yx5A11 PRO 16 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1yx5A11 PRO 16 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 1yx5A11 PRO 16 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 1yx5A11 PRO 16 HD3 0.01 0.31 0.13 -0.04 3.65 4.05 1yx5A11 SER 17 H 0.01 0.14 -0.23 -0.55 8.46 7.82 1yx5A11 SER 17 HA 0.01 0.08 0.28 -0.75 4.49 4.11 1yx5A11 SER 17 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 1yx5A11 SER 17 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.82 1yx5A11 ALA 18 H 0.03 0.17 -0.71 -0.55 8.40 7.34 1yx5A11 ALA 18 HA 0.07 0.06 0.41 -0.75 4.34 4.12 1yx5A11 ALA 18 HB3 0.12 0.01 0.08 -0.04 1.41 1.58 1yx5A11 ASP 19 H 0.06 0.36 -0.34 -0.55 8.40 7.93 1yx5A11 ASP 19 HA 0.04 0.19 0.64 -0.75 4.63 4.74 1yx5A11 ASP 19 HB2 0.08 0.01 -0.04 -0.04 2.71 2.72 1yx5A11 ASP 19 HB3 0.04 -0.25 0.10 -0.04 2.70 2.54 1yx5A11 PRO 20 HA 0.02 0.12 0.47 -0.51 4.44 4.54 1yx5A11 PRO 20 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1yx5A11 PRO 20 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1yx5A11 PRO 20 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1yx5A11 PRO 20 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1yx5A11 PRO 20 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1yx5A11 PRO 20 HD3 0.02 0.27 0.07 -0.04 3.65 3.97 1yx5A11 GLU 21 H 0.02 0.14 -0.37 -0.55 8.60 7.84 1yx5A11 GLU 21 HA 0.01 0.14 0.53 -0.75 4.29 4.22 1yx5A11 GLU 21 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1yx5A11 GLU 21 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1yx5A11 GLU 21 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1yx5A11 GLU 21 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 1yx5A11 LEU 22 H 0.02 0.20 -0.17 -0.55 8.37 7.87 1yx5A11 LEU 22 HA 0.02 0.13 0.58 -0.75 4.35 4.32 1yx5A11 LEU 22 HB2 0.03 0.03 0.08 -0.04 1.64 1.73 1yx5A11 LEU 22 HB3 0.04 0.13 0.15 -0.04 1.64 1.92 1yx5A11 LEU 22 HG 0.03 -0.05 0.05 -0.04 1.64 1.63 1yx5A11 LEU 22 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 1yx5A11 LEU 22 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 1yx5A11 ALA 23 H 0.02 0.27 -0.13 -0.55 8.40 8.02 1yx5A11 ALA 23 HA 0.02 0.08 0.44 -0.75 4.34 4.12 1yx5A11 ALA 23 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 1yx5A11 LEU 24 H 0.01 0.31 -0.37 -0.55 8.37 7.78 1yx5A11 LEU 24 HA 0.01 0.07 0.51 -0.75 4.35 4.18 1yx5A11 LEU 24 HB2 0.01 0.26 0.22 -0.04 1.64 2.08 1yx5A11 LEU 24 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 1yx5A11 LEU 24 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1yx5A11 LEU 24 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1yx5A11 LEU 24 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1yx5A11 ALA 25 H 0.01 0.24 -0.42 -0.55 8.40 7.69 1yx5A11 ALA 25 HA 0.01 0.05 0.45 -0.75 4.34 4.08 1yx5A11 ALA 25 HB3 0.01 0.11 0.16 -0.04 1.41 1.64 1yx5A11 LEU 26 H 0.01 0.35 -0.41 -0.55 8.37 7.78 1yx5A11 LEU 26 HA 0.01 0.07 0.56 -0.75 4.35 4.25 1yx5A11 LEU 26 HB2 0.02 0.20 0.16 -0.04 1.64 1.98 1yx5A11 LEU 26 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1yx5A11 LEU 26 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1yx5A11 LEU 26 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1yx5A11 LEU 26 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1yx5A11 ARG 27 H 0.01 0.26 -0.30 -0.55 8.46 7.88 1yx5A11 ARG 27 HA 0.01 0.08 0.60 -0.75 4.34 4.27 1yx5A11 ARG 27 HB2 0.01 0.17 0.24 -0.04 1.90 2.28 1yx5A11 ARG 27 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 1yx5A11 ARG 27 HG2 0.01 -0.03 0.07 -0.04 1.67 1.67 1yx5A11 ARG 27 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1yx5A11 ARG 27 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1yx5A11 ARG 27 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1yx5A11 VAL 28 H 0.01 0.47 -0.12 -0.55 8.24 8.04 1yx5A11 VAL 28 HA 0.00 0.07 0.51 -0.75 4.13 3.97 1yx5A11 VAL 28 HB 0.01 0.06 0.14 -0.04 2.12 2.28 1yx5A11 VAL 28 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.90 1yx5A11 VAL 28 HG23 0.01 -0.05 0.03 -0.04 0.95 0.90 1yx5A11 SER 29 H 0.01 0.27 -0.31 -0.55 8.46 7.89 1yx5A11 SER 29 HA 0.01 0.08 0.51 -0.75 4.49 4.32 1yx5A11 SER 29 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1yx5A11 SER 29 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1yx5A11 MET 30 H 0.01 0.39 -0.14 -0.55 8.47 8.18 1yx5A11 MET 30 HA 0.01 0.03 0.40 -0.75 4.52 4.20 1yx5A11 MET 30 HB2 0.01 0.12 0.20 -0.04 2.15 2.45 1yx5A11 MET 30 HB3 0.01 0.03 0.15 -0.04 2.03 2.18 1yx5A11 MET 30 HG2 0.01 0.01 0.01 -0.04 2.63 2.62 1yx5A11 MET 30 HG3 0.01 -0.04 -0.10 -0.04 2.56 2.38 1yx5A11 MET 30 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 1yx5A11 GLU 31 H 0.01 0.37 -0.36 -0.55 8.60 8.07 1yx5A11 GLU 31 HA 0.00 0.00 0.39 -0.75 4.29 3.93 1yx5A11 GLU 31 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 1yx5A11 GLU 31 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1yx5A11 GLU 31 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 1yx5A11 GLU 31 HG3 0.00 -0.00 0.11 -0.04 2.34 2.42 1yx5A11 GLU 32 H 0.00 0.31 -0.54 -0.55 8.60 7.82 1yx5A11 GLU 32 HA 0.00 -0.00 0.42 -0.75 4.29 3.96 1yx5A11 GLU 32 HB2 0.00 0.28 0.31 -0.04 2.09 2.64 1yx5A11 GLU 32 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1yx5A11 GLU 32 HG2 0.00 -0.07 0.08 -0.04 2.34 2.31 1yx5A11 GLU 32 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 1yx5A11 GLN 33 H 0.00 0.47 -0.11 -0.55 8.47 8.29 1yx5A11 GLN 33 HA 0.00 0.01 0.42 -0.75 4.36 4.04 1yx5A11 GLN 33 HB2 0.00 0.19 0.20 -0.04 2.15 2.50 1yx5A11 GLN 33 HB3 0.00 -0.04 0.03 -0.04 2.02 1.98 1yx5A11 GLN 33 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 1yx5A11 GLN 33 HG3 0.00 0.04 0.08 -0.04 2.39 2.46 1yx5A11 GLN 33 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1yx5A11 GLN 33 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1yx5A11 ARG 34 H 0.00 0.43 -0.29 -0.55 8.46 8.05 1yx5A11 ARG 34 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1yx5A11 ARG 34 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1yx5A11 ARG 34 HB3 0.00 0.06 0.04 -0.04 1.80 1.87 1yx5A11 ARG 34 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1yx5A11 ARG 34 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1yx5A11 ARG 34 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 1yx5A11 ARG 34 HD3 0.00 -0.08 -0.00 -0.04 3.22 3.10 1yx5A11 GLN 35 H 0.00 0.54 -0.19 -0.55 8.47 8.28 1yx5A11 GLN 35 HA 0.00 -0.01 0.43 -0.75 4.36 4.03 1yx5A11 GLN 35 HB2 0.00 0.21 0.27 -0.04 2.15 2.58 1yx5A11 GLN 35 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 1yx5A11 GLN 35 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1yx5A11 GLN 35 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1yx5A11 GLN 35 HE21 0.00 0.14 -0.11 -0.04 6.97 6.96 1yx5A11 GLN 35 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1yx5A11 ARG 36 H 0.00 0.44 -0.22 -0.55 8.46 8.13 1yx5A11 ARG 36 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1yx5A11 ARG 36 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 1yx5A11 ARG 36 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1yx5A11 ARG 36 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1yx5A11 ARG 36 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 1yx5A11 ARG 36 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1yx5A11 ARG 36 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1yx5A11 GLN 37 H 0.00 0.61 0.02 -0.55 8.47 8.56 1yx5A11 GLN 37 HA 0.00 0.03 0.41 -0.75 4.36 4.04 1yx5A11 GLN 37 HB2 0.00 0.16 0.24 -0.04 2.15 2.51 1yx5A11 GLN 37 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1yx5A11 GLN 37 HG2 0.00 -0.04 0.05 -0.04 2.40 2.38 1yx5A11 GLN 37 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 1yx5A11 GLN 37 HE21 0.00 -0.01 0.08 -0.04 6.97 7.00 1yx5A11 GLN 37 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1yx5A11 GLU 38 H 0.00 0.47 -0.43 -0.55 8.60 8.09 1yx5A11 GLU 38 HA 0.00 0.05 0.63 -0.75 4.29 4.21 1yx5A11 GLU 38 HB2 0.00 0.06 0.12 -0.04 2.09 2.24 1yx5A11 GLU 38 HB3 0.00 0.05 0.23 -0.04 1.99 2.23 1yx5A11 GLU 38 HG2 0.00 -0.08 -0.15 -0.04 2.34 2.07 1yx5A11 GLU 38 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1yx5A11 GLU 39 H 0.00 0.59 0.09 -0.55 8.60 8.74 1yx5A11 GLU 39 HA 0.00 -0.02 0.38 -0.75 4.29 3.90 1yx5A11 GLU 39 HB2 0.00 0.24 0.32 -0.04 2.09 2.61 1yx5A11 GLU 39 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1yx5A11 GLU 39 HG2 0.00 -0.07 0.13 -0.04 2.34 2.36 1yx5A11 GLU 39 HG3 0.00 0.02 0.10 -0.04 2.34 2.41 1yx5A11 GLU 40 H 0.00 0.38 -0.59 -0.55 8.60 7.85 1yx5A11 GLU 40 HA 0.00 0.05 0.58 -0.75 4.29 4.17 1yx5A11 GLU 40 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1yx5A11 GLU 40 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 1yx5A11 GLU 40 HG2 0.00 -0.01 -0.14 -0.04 2.34 2.15 1yx5A11 GLU 40 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1yx5A11 ALA 41 H 0.00 0.29 -0.25 -0.55 8.40 7.90 1yx5A11 ALA 41 HA 0.00 0.01 0.49 -0.75 4.34 4.08 1yx5A11 ALA 41 HB3 0.00 -0.02 0.28 -0.04 1.41 1.63 1yx5A11 ARG 42 H 0.00 0.77 0.10 -0.55 8.46 8.78 1yx5A11 ARG 42 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1yx5A11 ARG 42 HB2 0.00 0.10 0.05 -0.04 1.90 2.00 1yx5A11 ARG 42 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1yx5A11 ARG 42 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1yx5A11 ARG 42 HG3 0.00 0.10 0.09 -0.04 1.67 1.82 1yx5A11 ARG 42 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1yx5A11 ARG 42 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1yx5A11 ARG 43 H 0.00 0.32 -0.53 -0.55 8.46 7.69 1yx5A11 ARG 43 HA 0.00 -0.02 0.40 -0.75 4.34 3.96 1yx5A11 ARG 43 HB2 0.00 0.15 0.27 -0.04 1.90 2.29 1yx5A11 ARG 43 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 1yx5A11 ARG 43 HG2 0.00 -0.10 0.13 -0.04 1.67 1.66 1yx5A11 ARG 43 HG3 0.00 0.05 0.12 -0.04 1.67 1.80 1yx5A11 ARG 43 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 1yx5A11 ARG 43 HD3 0.00 -0.06 0.09 -0.04 3.22 3.21 1yx5A11 ALA 44 H 0.00 0.46 -0.34 -0.55 8.40 7.98 1yx5A11 ALA 44 HA 0.00 0.03 0.54 -0.75 4.34 4.16 1yx5A11 ALA 44 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1yx5A11 ALA 45 H 0.00 0.36 -0.21 -0.55 8.40 8.00 1yx5A11 ALA 45 HA 0.00 0.05 0.50 -0.75 4.34 4.14 1yx5A11 ALA 45 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 1yx5A11 ALA 46 H 0.00 0.53 -0.19 -0.55 8.40 8.19 1yx5A11 ALA 46 HA 0.00 0.06 0.53 -0.75 4.34 4.17 1yx5A11 ALA 46 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1yx5A11 ALA 47 H 0.00 0.47 -0.01 -0.55 8.40 8.31 1yx5A11 ALA 47 HA 0.00 0.02 0.40 -0.75 4.34 4.00 1yx5A11 ALA 47 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1yx5A11 SER 48 H 0.00 0.27 -0.49 -0.55 8.46 7.70 1yx5A11 SER 48 HA 0.00 0.08 0.56 -0.75 4.49 4.38 1yx5A11 SER 48 HB2 0.00 0.17 0.21 -0.04 3.95 4.29 1yx5A11 SER 48 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 1yx5A11 ALA 49 H 0.00 0.40 -0.18 -0.55 8.40 8.08 1yx5A11 ALA 49 HA 0.00 0.09 0.43 -0.75 4.34 4.10 1yx5A11 ALA 49 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1yx5A11 ALA 50 H 0.00 0.57 -0.31 -0.55 8.40 8.12 1yx5A11 ALA 50 HA 0.00 -0.11 0.40 -0.75 4.34 3.88 1yx5A11 ALA 50 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1yx5A11 GLU 51 H 0.00 0.32 -0.67 -0.55 8.60 7.71 1yx5A11 GLU 51 HA 0.00 0.00 0.50 -0.75 4.29 4.04 1yx5A11 GLU 51 HB2 0.00 0.26 0.20 -0.04 2.09 2.50 1yx5A11 GLU 51 HB3 0.00 -0.03 0.11 -0.04 1.99 2.02 1yx5A11 GLU 51 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.21 1yx5A11 GLU 51 HG3 0.00 0.04 0.07 -0.04 2.34 2.42 1yx5A11 ALA 52 H 0.00 0.27 0.15 -0.55 8.40 8.28 1yx5A11 ALA 52 HA 0.00 -0.02 0.17 -0.75 4.34 3.74 1yx5A11 ALA 52 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 1yx5A11 GLY 53 H 0.00 0.03 -0.63 -0.55 8.43 7.28 1yx5A11 GLY 53 HA2 0.00 0.14 0.90 -0.51 4.01 4.54 1yx5A11 GLY 53 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 1yx5A11 ILE 54 H 0.00 0.50 0.17 -0.55 8.25 8.37 1yx5A11 ILE 54 HA 0.00 0.19 0.84 -0.75 4.18 4.46 1yx5A11 ILE 54 HB 0.00 -0.01 -0.06 -0.04 1.89 1.78 1yx5A11 ILE 54 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 1yx5A11 ILE 54 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 1yx5A11 ILE 54 HG23 0.00 -0.04 -0.19 -0.04 0.93 0.66 1yx5A11 ILE 54 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1yx5A11 ALA 55 H 0.00 -0.03 0.05 -0.55 8.40 7.88 1yx5A11 ALA 55 HA 0.00 0.08 0.49 -0.75 4.34 4.15 1yx5A11 ALA 55 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 1yx5A11 THR 56 H 0.00 0.10 0.16 -0.55 8.28 7.99 1yx5A11 THR 56 HA 0.00 0.25 0.80 -0.75 4.39 4.69 1yx5A11 THR 56 HB 0.00 0.09 -0.06 -0.04 4.32 4.31 1yx5A11 THR 56 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1yx5A11 THR 57 H 0.00 0.23 0.01 -0.55 8.28 7.97 1yx5A11 THR 57 HA 0.00 0.15 0.88 -0.75 4.39 4.67 1yx5A11 THR 57 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1yx5A11 THR 57 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 1yx5A11 GLY 58 H 0.00 0.20 -0.20 -0.55 8.43 7.88 1yx5A11 GLY 58 HA2 0.00 0.10 0.40 -0.51 4.01 4.01 1yx5A11 GLY 58 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1yx5A11 THR 59 H 0.00 0.18 0.00 -0.55 8.28 7.91 1yx5A11 THR 59 HA 0.00 0.21 0.66 -0.75 4.39 4.50 1yx5A11 THR 59 HB 0.00 -0.01 0.24 -0.04 4.32 4.51 1yx5A11 THR 59 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 1yx5A11 GLU 60 H 0.00 0.41 -0.22 -0.55 8.60 8.25 1yx5A11 GLU 60 HA 0.00 0.02 0.39 -0.75 4.29 3.95 1yx5A11 GLU 60 HB2 0.00 0.07 0.15 -0.04 2.09 2.28 1yx5A11 GLU 60 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1yx5A11 GLU 60 HG2 0.00 0.01 -0.03 -0.04 2.34 2.27 1yx5A11 GLU 60 HG3 0.00 -0.07 -0.16 -0.04 2.34 2.07 1yx5A11 ASP 61 H 0.00 0.42 0.25 -0.55 8.40 8.52 1yx5A11 ASP 61 HA 0.00 0.21 0.78 -0.75 4.63 4.87 1yx5A11 ASP 61 HB2 0.00 0.08 0.09 -0.04 2.71 2.84 1yx5A11 ASP 61 HB3 0.00 -0.00 -0.01 -0.04 2.70 2.65 1yx5A11 SER 62 H 0.00 0.11 0.05 -0.55 8.46 8.08 1yx5A11 SER 62 HA 0.00 0.24 0.90 -0.75 4.49 4.88 1yx5A11 SER 62 HB2 0.00 -0.05 0.19 -0.04 3.95 4.06 1yx5A11 SER 62 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 1yx5A11 ASP 63 H 0.00 0.38 -0.24 -0.55 8.40 8.00 1yx5A11 ASP 63 HA 0.00 0.10 0.36 -0.75 4.63 4.33 1yx5A11 ASP 63 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1yx5A11 ASP 63 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 1yx5A11 ASP 64 H 0.00 0.13 -0.19 -0.55 8.40 7.79 1yx5A11 ASP 64 HA 0.00 0.15 0.48 -0.75 4.63 4.51 1yx5A11 ASP 64 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 1yx5A11 ASP 64 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 1yx5A11 ALA 65 H 0.01 0.09 -0.37 -0.55 8.40 7.58 1yx5A11 ALA 65 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1yx5A11 ALA 65 HB3 0.01 0.09 0.14 -0.04 1.41 1.61 1yx5A11 LEU 66 H 0.01 0.38 -0.21 -0.55 8.37 8.00 1yx5A11 LEU 66 HA 0.01 0.04 0.40 -0.75 4.35 4.04 1yx5A11 LEU 66 HB2 0.01 0.01 0.12 -0.04 1.64 1.73 1yx5A11 LEU 66 HB3 0.01 0.12 0.03 -0.04 1.64 1.75 1yx5A11 LEU 66 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 1yx5A11 LEU 66 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1yx5A11 LEU 66 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 1yx5A11 LEU 67 H 0.01 0.16 -0.51 -0.55 8.37 7.48 1yx5A11 LEU 67 HA 0.01 0.08 0.48 -0.75 4.35 4.16 1yx5A11 LEU 67 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1yx5A11 LEU 67 HB3 0.01 0.07 0.21 -0.04 1.64 1.88 1yx5A11 LEU 67 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1yx5A11 LEU 67 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1yx5A11 LEU 67 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 1yx5A11 LYS 68 H 0.01 0.61 -0.04 -0.55 8.42 8.44 1yx5A11 LYS 68 HA 0.01 0.10 0.56 -0.75 4.32 4.23 1yx5A11 LYS 68 HB2 0.01 0.02 0.23 -0.04 1.87 2.09 1yx5A11 LYS 68 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 1yx5A11 LYS 68 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 1yx5A11 LYS 68 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 1yx5A11 LYS 68 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1yx5A11 LYS 68 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1yx5A11 LYS 68 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1yx5A11 LYS 68 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1yx5A11 MET 69 H 0.02 0.63 0.20 -0.55 8.47 8.77 1yx5A11 MET 69 HA 0.03 0.00 0.39 -0.75 4.52 4.19 1yx5A11 MET 69 HB2 0.02 -0.04 0.17 -0.04 2.15 2.25 1yx5A11 MET 69 HB3 0.01 0.04 0.13 -0.04 2.03 2.17 1yx5A11 MET 69 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 1yx5A11 MET 69 HG3 0.02 0.01 -0.14 -0.04 2.56 2.40 1yx5A11 MET 69 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1yx5A11 THR 70 H 0.02 0.30 -0.40 -0.55 8.28 7.65 1yx5A11 THR 70 HA 0.02 0.04 0.45 -0.75 4.39 4.15 1yx5A11 THR 70 HB 0.01 0.14 0.15 -0.04 4.32 4.58 1yx5A11 THR 70 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 1yx5A11 ILE 71 H 0.02 0.32 -0.30 -0.55 8.25 7.74 1yx5A11 ILE 71 HA 0.02 0.06 0.57 -0.75 4.18 4.07 1yx5A11 ILE 71 HB 0.01 0.15 0.20 -0.04 1.89 2.22 1yx5A11 ILE 71 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.48 1yx5A11 ILE 71 HG13 0.00 -0.07 0.14 -0.04 1.21 1.24 1yx5A11 ILE 71 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1yx5A11 ILE 71 HD13 0.01 -0.00 0.00 -0.04 0.88 0.84 1yx5A11 SER 72 H 0.04 0.46 -0.36 -0.55 8.46 8.06 1yx5A11 SER 72 HA 0.08 0.03 0.55 -0.75 4.49 4.39 1yx5A11 SER 72 HB2 0.14 -0.06 0.01 -0.04 3.95 4.00 1yx5A11 SER 72 HB3 0.06 0.03 -0.00 -0.04 3.93 3.98 1yx5A11 GLN 73 H 0.07 0.44 -0.02 -0.55 8.47 8.41 1yx5A11 GLN 73 HA 0.10 0.09 0.55 -0.75 4.36 4.34 1yx5A11 GLN 73 HB2 0.04 0.13 0.16 -0.04 2.15 2.43 1yx5A11 GLN 73 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1yx5A11 GLN 73 HG2 0.04 -0.06 -0.04 -0.04 2.40 2.29 1yx5A11 GLN 73 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 1yx5A11 GLN 73 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1yx5A11 GLN 73 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.59 1yx5A11 GLN 74 H 0.06 0.12 -0.40 -0.55 8.47 7.71 1yx5A11 GLN 74 HA 0.04 0.13 0.64 -0.75 4.36 4.42 1yx5A11 GLN 74 HB2 0.03 0.15 0.16 -0.04 2.15 2.44 1yx5A11 GLN 74 HB3 0.03 -0.05 0.11 -0.04 2.02 2.06 1yx5A11 GLN 74 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 1yx5A11 GLN 74 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 1yx5A11 GLN 74 HE21 0.02 0.09 -0.01 -0.04 6.97 7.03 1yx5A11 GLN 74 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 1yx5A11 GLU 75 H 0.06 0.27 -0.23 -0.55 8.60 8.16 1yx5A11 GLU 75 HA 0.01 0.04 0.49 -0.75 4.29 4.08 1yx5A11 GLU 75 HB2 0.00 -0.00 0.21 -0.04 2.09 2.25 1yx5A11 GLU 75 HB3 -0.02 0.07 0.17 -0.04 1.99 2.17 1yx5A11 GLU 75 HG2 -0.04 -0.10 0.06 -0.04 2.34 2.21 1yx5A11 GLU 75 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 1yx5A11 PHE 76 H 0.18 0.24 -0.32 -0.55 8.34 7.89 1yx5A11 PHE 76 HA 0.00 -0.12 0.35 -0.75 4.62 4.10 1yx5A11 PHE 76 HB2 0.00 0.30 0.21 -0.04 3.15 3.62 1yx5A11 PHE 76 HB3 0.00 -0.00 0.09 -0.04 3.06 3.11 1yx5A11 PHE 76 HD2 0.00 0.13 -0.01 -0.04 7.28 7.36 1yx5A11 PHE 76 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1yx5A11 PHE 76 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1yx5A11 GLY 77 H 0.02 -0.05 0.23 -0.55 8.43 8.09 1yx5A11 GLY 77 HA2 0.11 0.02 0.38 -0.51 4.01 4.01 1yx5A11 GLY 77 HA3 0.07 0.16 0.40 -0.51 4.01 4.12 1yx5A11 ARG 78 H 0.00 0.42 0.16 -0.55 8.46 8.49 1yx5A11 ARG 78 HA 0.01 0.21 0.79 -0.75 4.34 4.59 1yx5A11 ARG 78 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 1yx5A11 ARG 78 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 1yx5A11 ARG 78 HG2 0.00 0.06 0.07 -0.04 1.67 1.76 1yx5A11 ARG 78 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 1yx5A11 ARG 78 HD2 -0.01 -0.02 0.15 -0.04 3.22 3.30 1yx5A11 ARG 78 HD3 -0.01 -0.08 0.18 -0.04 3.22 3.27 1yx5A11 THR 79 H -0.02 0.11 -0.44 -0.55 8.28 7.39 1yx5A11 THR 79 HA -0.07 0.11 0.55 -0.75 4.39 4.22 1yx5A11 THR 79 HB -0.24 -0.03 0.08 -0.04 4.32 4.09 1yx5A11 THR 79 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 1yx5A11 GLY 80 H -0.02 0.61 -0.23 -0.55 8.43 8.25 1yx5A11 GLY 80 HA2 0.00 0.12 0.44 -0.51 4.01 4.06 1yx5A11 GLY 80 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 1yx5A11 LEU 81 H -0.02 0.09 -0.57 -0.55 8.37 7.31 1yx5A11 LEU 81 HA 0.01 0.25 0.75 -0.75 4.35 4.61 1yx5A11 LEU 81 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 1yx5A11 LEU 81 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1yx5A11 LEU 81 HG -0.00 0.38 -0.40 -0.04 1.64 1.57 1yx5A11 LEU 81 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 1yx5A11 LEU 81 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1yx5A11 PRO 82 HA -0.01 0.13 0.35 -0.51 4.44 4.40 1yx5A11 PRO 82 HB2 0.03 0.03 0.16 -0.04 2.28 2.46 1yx5A11 PRO 82 HB3 0.02 0.05 0.07 -0.04 2.02 2.13 1yx5A11 PRO 82 HG2 0.09 0.00 -0.09 -0.04 2.03 1.99 1yx5A11 PRO 82 HG3 0.08 0.07 0.02 -0.04 2.03 2.16 1yx5A11 PRO 82 HD2 0.05 0.08 0.10 -0.04 3.68 3.87 1yx5A11 PRO 82 HD3 0.04 0.21 0.06 -0.04 3.65 3.92 1yx5A11 ASP 83 H -0.02 0.58 -0.76 -0.55 8.40 7.66 1yx5A11 ASP 83 HA -0.02 -0.02 0.33 -0.75 4.63 4.16 1yx5A11 ASP 83 HB2 -0.04 0.06 -0.14 -0.04 2.71 2.56 1yx5A11 ASP 83 HB3 -0.02 0.14 0.10 -0.04 2.70 2.88 1yx5A11 LEU 84 H -0.02 0.15 0.01 -0.55 8.37 7.96 1yx5A11 LEU 84 HA -0.01 0.14 0.38 -0.75 4.35 4.10 1yx5A11 LEU 84 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.62 1yx5A11 LEU 84 HB3 -0.06 0.07 0.00 -0.04 1.64 1.61 1yx5A11 LEU 84 HG -0.03 -0.05 -0.11 -0.04 1.64 1.41 1yx5A11 LEU 84 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 1yx5A11 LEU 84 HD23 -0.18 0.02 -0.01 -0.04 0.89 0.69 1yx5A11 SER 85 H -0.02 0.01 -0.20 -0.55 8.46 7.70 1yx5A11 SER 85 HA -0.02 0.11 0.36 -0.75 4.49 4.19 1yx5A11 SER 85 HB2 -0.02 -0.00 -0.04 -0.04 3.95 3.85 1yx5A11 SER 85 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 1yx5A11 SER 86 H -0.01 0.16 -0.57 -0.55 8.46 7.50 1yx5A11 SER 86 HA -0.00 0.07 0.50 -0.75 4.49 4.30 1yx5A11 SER 86 HB2 -0.01 -0.09 0.03 -0.04 3.95 3.83 1yx5A11 SER 86 HB3 -0.00 0.29 0.10 -0.04 3.93 4.28 1yx5A11 MET 87 H 0.00 0.20 -0.26 -0.55 8.47 7.87 1yx5A11 MET 87 HA 0.02 -0.10 0.41 -0.75 4.52 4.10 1yx5A11 MET 87 HB2 0.01 0.29 0.22 -0.04 2.15 2.63 1yx5A11 MET 87 HB3 0.03 -0.11 -0.10 -0.04 2.03 1.81 1yx5A11 MET 87 HG2 0.05 -0.08 -0.01 -0.04 2.63 2.56 1yx5A11 MET 87 HG3 0.03 0.20 0.06 -0.04 2.56 2.81 1yx5A11 MET 87 HE3 0.18 0.03 -0.08 -0.04 2.10 2.18 1yx5A11 THR 88 H 0.01 0.04 0.27 -0.55 8.28 8.05 1yx5A11 THR 88 HA 0.00 0.25 0.43 -0.75 4.39 4.32 1yx5A11 THR 88 HB 0.01 -0.08 0.27 -0.04 4.32 4.48 1yx5A11 THR 88 HG23 0.00 0.08 0.12 -0.04 1.22 1.38 1yx5A11 GLU 89 H 0.01 0.20 0.19 -0.55 8.60 8.45 1yx5A11 GLU 89 HA 0.01 0.18 0.46 -0.75 4.29 4.18 1yx5A11 GLU 89 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1yx5A11 GLU 89 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 1yx5A11 GLU 89 HG2 0.00 -0.08 0.18 -0.04 2.34 2.40 1yx5A11 GLU 89 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 1yx5A11 GLU 90 H 0.01 0.04 -0.10 -0.55 8.60 8.00 1yx5A11 GLU 90 HA 0.01 0.19 0.56 -0.75 4.29 4.29 1yx5A11 GLU 90 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 1yx5A11 GLU 90 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 1yx5A11 GLU 90 HG2 0.01 0.04 -0.07 -0.04 2.34 2.27 1yx5A11 GLU 90 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 1yx5A11 GLU 91 H 0.02 -0.02 -0.21 -0.55 8.60 7.84 1yx5A11 GLU 91 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1yx5A11 GLU 91 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1yx5A11 GLU 91 HB3 0.04 0.13 0.08 -0.04 1.99 2.20 1yx5A11 GLU 91 HG2 0.01 -0.12 0.12 -0.04 2.34 2.31 1yx5A11 GLU 91 HG3 0.02 0.09 0.15 -0.04 2.34 2.55 1yx5A11 GLN 92 H 0.03 0.56 -0.37 -0.55 8.47 8.14 1yx5A11 GLN 92 HA 0.07 0.04 0.39 -0.75 4.36 4.11 1yx5A11 GLN 92 HB2 0.02 0.04 0.11 -0.04 2.15 2.27 1yx5A11 GLN 92 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1yx5A11 GLN 92 HG2 -0.00 -0.08 0.03 -0.04 2.40 2.30 1yx5A11 GLN 92 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 1yx5A11 GLN 92 HE21 -0.01 0.18 0.07 -0.04 6.97 7.16 1yx5A11 GLN 92 HE22 -0.01 -0.15 -0.02 -0.04 7.69 7.48 1yx5A11 ILE 93 H 0.03 0.18 -0.63 -0.55 8.25 7.28 1yx5A11 ILE 93 HA 0.03 -0.00 0.40 -0.75 4.18 3.86 1yx5A11 ILE 93 HB 0.02 0.10 0.42 -0.04 1.89 2.39 1yx5A11 ILE 93 HG12 0.01 -0.05 0.05 -0.04 1.49 1.47 1yx5A11 ILE 93 HG13 0.01 0.01 0.08 -0.04 1.21 1.27 1yx5A11 ILE 93 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1yx5A11 ILE 93 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 1yx5A11 ALA 94 H 0.04 0.52 -0.31 -0.55 8.40 8.11 1yx5A11 ALA 94 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1yx5A11 ALA 94 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1yx5A11 TYR 95 H 0.15 0.35 -0.35 -0.55 8.29 7.89 1yx5A11 TYR 95 HA -0.01 0.07 0.51 -0.75 4.56 4.38 1yx5A11 TYR 95 HB2 -0.01 0.09 0.17 -0.04 3.06 3.28 1yx5A11 TYR 95 HB3 -0.01 0.02 0.12 -0.04 2.98 3.07 1yx5A11 TYR 95 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.06 1yx5A11 TYR 95 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 1yx5A11 ALA 96 H 0.14 0.61 0.09 -0.55 8.40 8.70 1yx5A11 ALA 96 HA 0.08 0.03 0.41 -0.75 4.34 4.11 1yx5A11 ALA 96 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1yx5A11 MET 97 H 0.05 0.64 -0.29 -0.55 8.47 8.32 1yx5A11 MET 97 HA 0.02 0.01 0.54 -0.75 4.52 4.33 1yx5A11 MET 97 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 1yx5A11 MET 97 HB3 0.01 0.10 0.08 -0.04 2.03 2.18 1yx5A11 MET 97 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 1yx5A11 MET 97 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 1yx5A11 MET 97 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.98 1yx5A11 GLN 98 H 0.02 0.31 -0.41 -0.55 8.47 7.83 1yx5A11 GLN 98 HA -0.03 0.00 0.44 -0.75 4.36 4.02 1yx5A11 GLN 98 HB2 -0.07 0.17 0.42 -0.04 2.15 2.62 1yx5A11 GLN 98 HB3 -0.09 -0.07 0.03 -0.04 2.02 1.84 1yx5A11 GLN 98 HG2 -0.06 -0.06 0.12 -0.04 2.40 2.35 1yx5A11 GLN 98 HG3 -0.15 -0.06 0.04 -0.04 2.39 2.18 1yx5A11 GLN 98 HE21 -0.17 0.01 -0.00 -0.04 6.97 6.77 1yx5A11 GLN 98 HE22 -0.09 -0.03 -0.01 -0.04 7.69 7.53 1yx5A11 MET 99 H 0.04 0.41 -0.18 -0.55 8.47 8.18 1yx5A11 MET 99 HA 0.01 0.09 0.51 -0.75 4.52 4.38 1yx5A11 MET 99 HB2 0.05 0.08 0.09 -0.04 2.15 2.33 1yx5A11 MET 99 HB3 0.03 -0.01 0.04 -0.04 2.03 2.05 1yx5A11 MET 99 HG2 0.06 -0.04 -0.04 -0.04 2.63 2.57 1yx5A11 MET 99 HG3 0.13 -0.01 0.01 -0.04 2.56 2.66 1yx5A11 MET 99 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1yx5A11 SER 100 H 0.02 0.24 -0.35 -0.55 8.46 7.83 1yx5A11 SER 100 HA 0.01 0.02 0.54 -0.75 4.49 4.30 1yx5A11 SER 100 HB2 0.02 0.32 0.24 -0.04 3.95 4.49 1yx5A11 SER 100 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1yx5A11 LEU 101 H 0.01 0.60 -0.14 -0.55 8.37 8.29 1yx5A11 LEU 101 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 1yx5A11 LEU 101 HB2 -0.00 0.28 0.20 -0.04 1.64 2.08 1yx5A11 LEU 101 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1yx5A11 LEU 101 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 1yx5A11 LEU 101 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 1yx5A11 LEU 101 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1yx5A11 GLN 102 H 0.00 0.13 -0.79 -0.55 8.47 7.26 1yx5A11 GLN 102 HA 0.00 0.05 0.53 -0.75 4.36 4.20 1yx5A11 GLN 102 HB2 0.01 0.13 -0.02 -0.04 2.15 2.23 1yx5A11 GLN 102 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.92 1yx5A11 GLN 102 HG2 -0.00 -0.03 -0.08 -0.04 2.40 2.25 1yx5A11 GLN 102 HG3 -0.00 0.22 0.03 -0.04 2.39 2.60 1yx5A11 GLN 102 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1yx5A11 GLN 102 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1yx5A11 GLY 103 H 0.01 0.18 -0.26 -0.55 8.43 7.81 1yx5A11 GLY 103 HA2 0.01 -0.06 0.38 -0.51 4.01 3.83 1yx5A11 GLY 103 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 1yx5A11 ALA 104 H 0.01 0.16 -0.01 -0.55 8.40 8.02 1yx5A11 ALA 104 HA 0.03 0.03 0.56 -0.75 4.34 4.21 1yx5A11 ALA 104 HB3 0.02 0.05 -0.13 -0.04 1.41 1.31 1yx5A11 GLU 105 H 0.05 0.11 0.08 -0.55 8.60 8.30 1yx5A11 GLU 105 HA 0.02 0.17 0.63 -0.75 4.29 4.35 1yx5A11 GLU 105 HB2 0.08 -0.06 0.14 -0.04 2.09 2.21 1yx5A11 GLU 105 HB3 0.09 0.03 0.02 -0.04 1.99 2.09 1yx5A11 GLU 105 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1yx5A11 GLU 105 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 1yx5A11 PHE 106 H 0.15 -0.06 0.00 -0.55 8.34 7.88 1yx5A11 PHE 106 HA 0.00 0.22 0.68 -0.75 4.62 4.77 1yx5A11 PHE 106 HB2 0.00 -0.01 -0.30 -0.04 3.15 2.80 1yx5A11 PHE 106 HB3 0.00 -0.04 -0.02 -0.04 3.06 2.96 1yx5A11 PHE 106 HD2 0.00 -0.01 -0.22 -0.04 7.28 7.02 1yx5A11 PHE 106 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 1yx5A11 PHE 106 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 1yx5A11 GLY 107 H 0.20 0.09 0.10 -0.55 8.43 8.27 1yx5A11 GLY 107 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 1yx5A11 GLY 107 HA3 0.12 0.24 0.91 -0.51 4.01 4.77 1yx5A11 GLN 108 H 0.11 0.29 -0.09 -0.55 8.47 8.23 1yx5A11 GLN 108 HA -0.02 0.00 0.52 -0.75 4.36 4.11 1yx5A11 GLN 108 HB2 0.00 -0.00 0.03 -0.04 2.15 2.13 1yx5A11 GLN 108 HB3 0.02 0.14 -0.21 -0.04 2.02 1.92 1yx5A11 GLN 108 HG2 0.04 -0.03 0.09 -0.04 2.40 2.46 1yx5A11 GLN 108 HG3 0.02 0.04 0.05 -0.04 2.39 2.46 1yx5A11 GLN 108 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1yx5A11 GLN 108 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 1yx5A11 ALA 109 H -0.06 0.09 0.03 -0.55 8.40 7.91 1yx5A11 ALA 109 HA -0.01 -0.08 0.38 -0.75 4.34 3.88 1yx5A11 ALA 109 HB3 0.00 0.09 -0.00 -0.04 1.41 1.47 1yx5A11 GLU 110 H 0.12 0.05 -0.04 -0.55 8.60 8.19 1yx5A11 GLU 110 HA 0.08 0.28 0.80 -0.75 4.29 4.70 1yx5A11 GLU 110 HB2 0.35 -0.11 -0.15 -0.04 2.09 2.13 1yx5A11 GLU 110 HB3 0.18 0.01 0.16 -0.04 1.99 2.31 1yx5A11 GLU 110 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 1yx5A11 GLU 110 HG3 0.10 0.06 -0.11 -0.04 2.34 2.34 1yx5A11 SER 111 H 0.06 0.14 -0.20 -0.55 8.46 7.91 1yx5A11 SER 111 HA 0.05 0.13 0.49 -0.75 4.49 4.41 1yx5A11 SER 111 HB2 0.11 0.22 -0.15 -0.04 3.95 4.08 1yx5A11 SER 111 HB3 0.08 -0.17 -0.07 -0.04 3.93 3.72 1yx5A11 ALA 112 H 0.03 0.01 0.02 -0.55 8.40 7.91 1yx5A11 ALA 112 HA 0.01 0.28 0.64 -0.75 4.34 4.52 1yx5A11 ALA 112 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38