============================================================================= 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 2.241 14.766 -38.763 -99.200 -91.000 PHE 10 1.000 -1.893 18.278 -24.838 -99.200 -91.000 PHE 12 1.000 -0.446 18.717 -18.795 -99.200 -91.000 PHE 76 1.000 37.998 -25.023 -39.986 -99.200 -91.000 TYR 95 0.840 51.026 -40.265 -32.792 -99.200 -91.000 PHE 106 1.000 65.872 -56.756 -35.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx5A14 HIS 1 H 0.05 0.00 -0.00 -0.55 8.41 7.92 1yx5A14 HIS 1 HA 0.01 -0.09 0.23 -0.75 4.63 4.02 1yx5A14 HIS 1 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 1yx5A14 HIS 1 HB3 0.01 -0.01 0.06 -0.04 3.20 3.22 1yx5A14 HIS 1 HD2 0.01 -0.05 -0.36 -0.04 6.97 6.52 1yx5A14 HIS 1 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1yx5A14 MET 2 H -0.30 0.13 0.13 -0.55 8.47 7.88 1yx5A14 MET 2 HA 0.03 0.28 0.87 -0.75 4.52 4.95 1yx5A14 MET 2 HB2 -0.06 -0.00 0.03 -0.04 2.15 2.08 1yx5A14 MET 2 HB3 -0.03 -0.19 0.08 -0.04 2.03 1.85 1yx5A14 MET 2 HG2 0.01 0.16 -0.18 -0.04 2.63 2.58 1yx5A14 MET 2 HG3 -0.00 0.03 -0.03 -0.04 2.56 2.51 1yx5A14 MET 2 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1yx5A14 LEU 3 H 0.02 0.22 0.10 -0.55 8.37 8.16 1yx5A14 LEU 3 HA 0.01 0.20 0.76 -0.75 4.35 4.57 1yx5A14 LEU 3 HB2 0.06 0.02 0.07 -0.04 1.64 1.74 1yx5A14 LEU 3 HB3 0.09 0.05 0.14 -0.04 1.64 1.87 1yx5A14 LEU 3 HG 0.10 0.02 -0.06 -0.04 1.64 1.65 1yx5A14 LEU 3 HD13 0.13 0.04 -0.35 -0.04 0.93 0.70 1yx5A14 LEU 3 HD23 0.10 0.01 -0.04 -0.04 0.89 0.92 1yx5A14 GLY 4 H -0.02 0.05 -0.24 -0.55 8.43 7.68 1yx5A14 GLY 4 HA2 0.02 0.19 0.58 -0.51 4.01 4.29 1yx5A14 GLY 4 HA3 0.00 0.05 0.29 -0.51 4.01 3.83 1yx5A14 LEU 5 H -0.03 0.06 -0.22 -0.55 8.37 7.63 1yx5A14 LEU 5 HA -0.01 0.21 0.71 -0.75 4.35 4.51 1yx5A14 LEU 5 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.62 1yx5A14 LEU 5 HB3 -0.02 0.03 0.17 -0.04 1.64 1.78 1yx5A14 LEU 5 HG -0.01 0.09 -0.23 -0.04 1.64 1.45 1yx5A14 LEU 5 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1yx5A14 LEU 5 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1yx5A14 GLY 6 H 0.01 0.36 -0.61 -0.55 8.43 7.65 1yx5A14 GLY 6 HA2 0.01 0.12 0.62 -0.51 4.01 4.25 1yx5A14 GLY 6 HA3 0.02 0.08 0.21 -0.51 4.01 3.81 1yx5A14 ALA 7 H 0.00 0.21 0.12 -0.55 8.40 8.19 1yx5A14 ALA 7 HA -0.03 0.08 0.32 -0.75 4.34 3.96 1yx5A14 ALA 7 HB3 -0.00 0.06 0.01 -0.04 1.41 1.44 1yx5A14 SER 8 H -0.01 0.05 -0.44 -0.55 8.46 7.51 1yx5A14 SER 8 HA -0.01 0.04 0.16 -0.75 4.49 3.94 1yx5A14 SER 8 HB2 -0.03 0.02 0.05 -0.04 3.95 3.94 1yx5A14 SER 8 HB3 -0.04 -0.06 -0.26 -0.04 3.93 3.53 1yx5A14 ASP 9 H 0.04 0.36 -0.50 -0.55 8.40 7.75 1yx5A14 ASP 9 HA 0.10 0.14 0.34 -0.75 4.63 4.46 1yx5A14 ASP 9 HB2 0.03 0.02 -0.15 -0.04 2.71 2.58 1yx5A14 ASP 9 HB3 0.05 0.11 -0.04 -0.04 2.70 2.78 1yx5A14 PHE 10 H 0.08 0.49 -0.41 -0.55 8.34 7.95 1yx5A14 PHE 10 HA 0.14 -0.04 0.34 -0.75 4.62 4.31 1yx5A14 PHE 10 HB2 0.06 -0.03 -0.57 -0.04 3.15 2.57 1yx5A14 PHE 10 HB3 0.10 -0.07 0.17 -0.04 3.06 3.22 1yx5A14 PHE 10 HD2 0.17 -0.03 -0.10 -0.04 7.28 7.29 1yx5A14 PHE 10 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.27 1yx5A14 PHE 10 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 1yx5A14 GLU 11 H -0.04 0.14 0.01 -0.55 8.60 8.16 1yx5A14 GLU 11 HA -0.03 0.07 0.70 -0.75 4.29 4.27 1yx5A14 GLU 11 HB2 -0.22 0.00 0.14 -0.04 2.09 1.97 1yx5A14 GLU 11 HB3 -0.36 0.02 0.13 -0.04 1.99 1.73 1yx5A14 GLU 11 HG2 -0.10 -0.15 -0.07 -0.04 2.34 1.99 1yx5A14 GLU 11 HG3 -0.05 0.21 -0.11 -0.04 2.34 2.34 1yx5A14 PHE 12 H 0.19 0.21 -0.05 -0.55 8.34 8.14 1yx5A14 PHE 12 HA 0.06 0.19 0.61 -0.75 4.62 4.72 1yx5A14 PHE 12 HB2 0.28 -0.04 -0.13 -0.04 3.15 3.22 1yx5A14 PHE 12 HB3 0.12 0.02 0.19 -0.04 3.06 3.35 1yx5A14 PHE 12 HD2 0.08 -0.08 -0.12 -0.04 7.28 7.12 1yx5A14 PHE 12 HE2 -0.07 -0.04 0.01 -0.04 7.38 7.23 1yx5A14 PHE 12 HZ -0.03 -0.03 0.01 -0.04 7.32 7.24 1yx5A14 GLY 13 H 0.06 0.10 0.02 -0.55 8.43 8.07 1yx5A14 GLY 13 HA2 0.05 0.05 0.32 -0.51 4.01 3.93 1yx5A14 GLY 13 HA3 0.08 0.25 0.90 -0.51 4.01 4.73 1yx5A14 VAL 14 H 0.10 0.15 -0.14 -0.55 8.24 7.81 1yx5A14 VAL 14 HA 0.03 0.05 0.40 -0.75 4.13 3.86 1yx5A14 VAL 14 HB 0.04 -0.03 0.13 -0.04 2.12 2.21 1yx5A14 VAL 14 HG13 0.13 -0.11 0.16 -0.04 0.97 1.11 1yx5A14 VAL 14 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 1yx5A14 ASP 15 H 0.05 -0.17 -0.22 -0.55 8.40 7.52 1yx5A14 ASP 15 HA 0.02 0.26 0.82 -0.75 4.63 4.98 1yx5A14 ASP 15 HB2 0.01 -0.12 0.14 -0.04 2.71 2.70 1yx5A14 ASP 15 HB3 -0.01 -0.18 0.03 -0.04 2.70 2.50 1yx5A14 PRO 16 HA -0.00 0.11 0.38 -0.51 4.44 4.42 1yx5A14 PRO 16 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 1yx5A14 PRO 16 HB3 -0.00 0.10 -0.11 -0.04 2.02 1.97 1yx5A14 PRO 16 HG2 -0.01 0.03 0.03 -0.04 2.03 2.03 1yx5A14 PRO 16 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1yx5A14 PRO 16 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1yx5A14 PRO 16 HD3 0.00 0.26 0.20 -0.04 3.65 4.08 1yx5A14 SER 17 H -0.02 0.14 -0.34 -0.55 8.46 7.69 1yx5A14 SER 17 HA -0.03 0.10 0.37 -0.75 4.49 4.17 1yx5A14 SER 17 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 1yx5A14 SER 17 HB3 -0.08 0.04 -0.09 -0.04 3.93 3.76 1yx5A14 ALA 18 H -0.03 0.25 -0.67 -0.55 8.40 7.40 1yx5A14 ALA 18 HA -0.08 0.21 0.66 -0.75 4.34 4.38 1yx5A14 ALA 18 HB3 -0.06 0.06 -0.09 -0.04 1.41 1.28 1yx5A14 ASP 19 H -0.02 0.38 -0.43 -0.55 8.40 7.79 1yx5A14 ASP 19 HA -0.00 0.15 0.53 -0.75 4.63 4.56 1yx5A14 ASP 19 HB2 0.01 0.04 -0.29 -0.04 2.71 2.42 1yx5A14 ASP 19 HB3 0.01 -0.28 0.07 -0.04 2.70 2.45 1yx5A14 PRO 20 HA -0.01 0.13 0.48 -0.51 4.44 4.54 1yx5A14 PRO 20 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 1yx5A14 PRO 20 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 1yx5A14 PRO 20 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 1yx5A14 PRO 20 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 1yx5A14 PRO 20 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 1yx5A14 PRO 20 HD3 -0.01 0.22 0.09 -0.04 3.65 3.92 1yx5A14 GLU 21 H 0.00 0.15 -0.32 -0.55 8.60 7.89 1yx5A14 GLU 21 HA 0.00 0.12 0.50 -0.75 4.29 4.16 1yx5A14 GLU 21 HB2 0.00 0.06 0.06 -0.04 2.09 2.16 1yx5A14 GLU 21 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1yx5A14 GLU 21 HG2 0.01 -0.11 0.02 -0.04 2.34 2.22 1yx5A14 GLU 21 HG3 0.01 0.08 -0.17 -0.04 2.34 2.21 1yx5A14 LEU 22 H 0.00 0.21 -0.24 -0.55 8.37 7.80 1yx5A14 LEU 22 HA 0.00 0.13 0.62 -0.75 4.35 4.36 1yx5A14 LEU 22 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 1yx5A14 LEU 22 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 1yx5A14 LEU 22 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1yx5A14 LEU 22 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1yx5A14 LEU 22 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1yx5A14 ALA 23 H -0.00 0.35 0.01 -0.55 8.40 8.20 1yx5A14 ALA 23 HA -0.00 0.06 0.47 -0.75 4.34 4.12 1yx5A14 ALA 23 HB3 -0.01 0.09 0.11 -0.04 1.41 1.57 1yx5A14 LEU 24 H -0.00 0.38 -0.26 -0.55 8.37 7.93 1yx5A14 LEU 24 HA -0.00 0.08 0.52 -0.75 4.35 4.19 1yx5A14 LEU 24 HB2 -0.00 0.07 0.16 -0.04 1.64 1.83 1yx5A14 LEU 24 HB3 -0.00 0.06 0.16 -0.04 1.64 1.82 1yx5A14 LEU 24 HG -0.00 -0.06 -0.13 -0.04 1.64 1.41 1yx5A14 LEU 24 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1yx5A14 LEU 24 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1yx5A14 ALA 25 H 0.00 0.30 -0.31 -0.55 8.40 7.84 1yx5A14 ALA 25 HA 0.00 0.03 0.43 -0.75 4.34 4.04 1yx5A14 ALA 25 HB3 0.00 0.08 0.17 -0.04 1.41 1.62 1yx5A14 LEU 26 H -0.00 0.33 -0.54 -0.55 8.37 7.61 1yx5A14 LEU 26 HA 0.00 0.05 0.56 -0.75 4.35 4.21 1yx5A14 LEU 26 HB2 -0.00 0.30 0.19 -0.04 1.64 2.09 1yx5A14 LEU 26 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 1yx5A14 LEU 26 HG 0.00 0.00 0.04 -0.04 1.64 1.64 1yx5A14 LEU 26 HD13 0.00 -0.02 0.09 -0.04 0.93 0.96 1yx5A14 LEU 26 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1yx5A14 ARG 27 H -0.00 0.27 -0.34 -0.55 8.46 7.83 1yx5A14 ARG 27 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1yx5A14 ARG 27 HB2 -0.00 0.11 0.16 -0.04 1.90 2.12 1yx5A14 ARG 27 HB3 -0.00 0.07 0.22 -0.04 1.80 2.05 1yx5A14 ARG 27 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.52 1yx5A14 ARG 27 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1yx5A14 ARG 27 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1yx5A14 ARG 27 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1yx5A14 VAL 28 H -0.00 0.50 -0.06 -0.55 8.24 8.13 1yx5A14 VAL 28 HA -0.00 0.08 0.53 -0.75 4.13 3.99 1yx5A14 VAL 28 HB -0.00 0.06 0.15 -0.04 2.12 2.29 1yx5A14 VAL 28 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1yx5A14 VAL 28 HG23 -0.00 0.06 0.04 -0.04 0.95 1.01 1yx5A14 SER 29 H -0.00 0.36 -0.16 -0.55 8.46 8.11 1yx5A14 SER 29 HA 0.00 0.06 0.49 -0.75 4.49 4.28 1yx5A14 SER 29 HB2 0.00 0.03 0.16 -0.04 3.95 4.09 1yx5A14 SER 29 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1yx5A14 MET 30 H -0.00 0.36 -0.27 -0.55 8.47 8.01 1yx5A14 MET 30 HA -0.00 0.01 0.40 -0.75 4.52 4.18 1yx5A14 MET 30 HB2 -0.00 0.16 0.22 -0.04 2.15 2.49 1yx5A14 MET 30 HB3 -0.00 0.05 0.14 -0.04 2.03 2.18 1yx5A14 MET 30 HG2 -0.00 -0.02 -0.11 -0.04 2.63 2.46 1yx5A14 MET 30 HG3 -0.00 -0.06 0.08 -0.04 2.56 2.55 1yx5A14 MET 30 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 1yx5A14 GLU 31 H -0.00 0.31 -0.49 -0.55 8.60 7.87 1yx5A14 GLU 31 HA -0.00 0.02 0.44 -0.75 4.29 4.00 1yx5A14 GLU 31 HB2 -0.00 0.14 0.17 -0.04 2.09 2.35 1yx5A14 GLU 31 HB3 -0.00 0.11 0.14 -0.04 1.99 2.21 1yx5A14 GLU 31 HG2 -0.00 -0.03 -0.12 -0.04 2.34 2.15 1yx5A14 GLU 31 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.33 1yx5A14 GLU 32 H -0.00 0.38 -0.27 -0.55 8.60 8.16 1yx5A14 GLU 32 HA -0.00 0.02 0.45 -0.75 4.29 4.01 1yx5A14 GLU 32 HB2 -0.00 0.17 0.28 -0.04 2.09 2.50 1yx5A14 GLU 32 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1yx5A14 GLU 32 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1yx5A14 GLU 32 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1yx5A14 GLN 33 H -0.00 0.55 -0.10 -0.55 8.47 8.37 1yx5A14 GLN 33 HA -0.00 0.01 0.41 -0.75 4.36 4.03 1yx5A14 GLN 33 HB2 -0.00 0.14 0.16 -0.04 2.15 2.42 1yx5A14 GLN 33 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1yx5A14 GLN 33 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1yx5A14 GLN 33 HG3 0.00 0.08 0.02 -0.04 2.39 2.45 1yx5A14 GLN 33 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 1yx5A14 GLN 33 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1yx5A14 ARG 34 H -0.00 0.40 -0.38 -0.55 8.46 7.93 1yx5A14 ARG 34 HA -0.00 0.01 0.45 -0.75 4.34 4.04 1yx5A14 ARG 34 HB2 -0.00 0.22 0.20 -0.04 1.90 2.27 1yx5A14 ARG 34 HB3 -0.00 0.07 0.10 -0.04 1.80 1.93 1yx5A14 ARG 34 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.66 1yx5A14 ARG 34 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1yx5A14 ARG 34 HD2 -0.00 0.03 -0.22 -0.04 3.22 2.98 1yx5A14 ARG 34 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.13 1yx5A14 GLN 35 H -0.00 0.52 -0.12 -0.55 8.47 8.33 1yx5A14 GLN 35 HA -0.00 -0.01 0.42 -0.75 4.36 4.01 1yx5A14 GLN 35 HB2 -0.00 0.19 0.25 -0.04 2.15 2.55 1yx5A14 GLN 35 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1yx5A14 GLN 35 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1yx5A14 GLN 35 HG3 -0.00 -0.06 0.13 -0.04 2.39 2.41 1yx5A14 GLN 35 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1yx5A14 GLN 35 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 1yx5A14 ARG 36 H -0.00 0.38 -0.41 -0.55 8.46 7.88 1yx5A14 ARG 36 HA -0.00 0.05 0.56 -0.75 4.34 4.20 1yx5A14 ARG 36 HB2 -0.00 0.13 0.20 -0.04 1.90 2.19 1yx5A14 ARG 36 HB3 -0.00 -0.02 0.00 -0.04 1.80 1.74 1yx5A14 ARG 36 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1yx5A14 ARG 36 HG3 -0.00 0.10 0.01 -0.04 1.67 1.74 1yx5A14 ARG 36 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.16 1yx5A14 ARG 36 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1yx5A14 GLN 37 H -0.00 0.69 0.09 -0.55 8.47 8.70 1yx5A14 GLN 37 HA -0.00 0.01 0.39 -0.75 4.36 4.01 1yx5A14 GLN 37 HB2 -0.00 0.25 0.23 -0.04 2.15 2.59 1yx5A14 GLN 37 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1yx5A14 GLN 37 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.42 1yx5A14 GLN 37 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 1yx5A14 GLN 37 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1yx5A14 GLN 37 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1yx5A14 GLU 38 H -0.00 0.55 -0.37 -0.55 8.60 8.24 1yx5A14 GLU 38 HA -0.00 0.07 0.61 -0.75 4.29 4.21 1yx5A14 GLU 38 HB2 -0.00 0.08 0.10 -0.04 2.09 2.23 1yx5A14 GLU 38 HB3 -0.00 0.00 0.17 -0.04 1.99 2.12 1yx5A14 GLU 38 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1yx5A14 GLU 38 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1yx5A14 GLU 39 H -0.00 0.52 0.05 -0.55 8.60 8.63 1yx5A14 GLU 39 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 1yx5A14 GLU 39 HB2 -0.00 0.06 0.27 -0.04 2.09 2.38 1yx5A14 GLU 39 HB3 -0.00 0.05 0.27 -0.04 1.99 2.26 1yx5A14 GLU 39 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 1yx5A14 GLU 39 HG3 -0.00 -0.06 0.12 -0.04 2.34 2.35 1yx5A14 GLU 40 H -0.00 0.57 -0.43 -0.55 8.60 8.20 1yx5A14 GLU 40 HA -0.00 0.02 0.55 -0.75 4.29 4.11 1yx5A14 GLU 40 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 1yx5A14 GLU 40 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 1yx5A14 GLU 40 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.20 1yx5A14 GLU 40 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1yx5A14 ALA 41 H -0.00 0.24 -0.37 -0.55 8.40 7.73 1yx5A14 ALA 41 HA 0.00 -0.00 0.47 -0.75 4.34 4.05 1yx5A14 ALA 41 HB3 -0.00 -0.01 0.28 -0.04 1.41 1.64 1yx5A14 ARG 42 H -0.00 0.80 -0.02 -0.55 8.46 8.69 1yx5A14 ARG 42 HA 0.00 0.04 0.52 -0.75 4.34 4.14 1yx5A14 ARG 42 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 1yx5A14 ARG 42 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 1yx5A14 ARG 42 HG2 -0.00 0.20 0.14 -0.04 1.67 1.97 1yx5A14 ARG 42 HG3 -0.00 0.04 -0.13 -0.04 1.67 1.54 1yx5A14 ARG 42 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1yx5A14 ARG 42 HD3 -0.00 -0.04 -0.11 -0.04 3.22 3.04 1yx5A14 ARG 43 H -0.00 0.38 -0.33 -0.55 8.46 7.96 1yx5A14 ARG 43 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1yx5A14 ARG 43 HB2 0.00 0.09 0.34 -0.04 1.90 2.29 1yx5A14 ARG 43 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1yx5A14 ARG 43 HG2 -0.00 0.01 0.16 -0.04 1.67 1.80 1yx5A14 ARG 43 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.61 1yx5A14 ARG 43 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1yx5A14 ARG 43 HD3 0.00 -0.05 0.09 -0.04 3.22 3.22 1yx5A14 ALA 44 H 0.00 0.46 -0.37 -0.55 8.40 7.94 1yx5A14 ALA 44 HA 0.00 0.03 0.53 -0.75 4.34 4.15 1yx5A14 ALA 44 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1yx5A14 ALA 45 H 0.00 0.28 -0.30 -0.55 8.40 7.83 1yx5A14 ALA 45 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1yx5A14 ALA 45 HB3 0.00 0.06 0.18 -0.04 1.41 1.61 1yx5A14 ALA 46 H 0.00 0.44 -0.44 -0.55 8.40 7.85 1yx5A14 ALA 46 HA 0.00 0.08 0.61 -0.75 4.34 4.27 1yx5A14 ALA 46 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1yx5A14 ALA 47 H 0.00 0.43 0.03 -0.55 8.40 8.31 1yx5A14 ALA 47 HA 0.00 0.05 0.39 -0.75 4.34 4.02 1yx5A14 ALA 47 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1yx5A14 SER 48 H 0.00 0.53 -0.35 -0.55 8.46 8.10 1yx5A14 SER 48 HA 0.00 0.06 0.47 -0.75 4.49 4.26 1yx5A14 SER 48 HB2 0.00 0.12 0.11 -0.04 3.95 4.14 1yx5A14 SER 48 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.78 1yx5A14 ALA 49 H 0.00 0.37 -0.28 -0.55 8.40 7.95 1yx5A14 ALA 49 HA 0.00 -0.06 0.42 -0.75 4.34 3.94 1yx5A14 ALA 49 HB3 0.00 0.11 0.18 -0.04 1.41 1.65 1yx5A14 ALA 50 H 0.00 0.35 -0.69 -0.55 8.40 7.51 1yx5A14 ALA 50 HA 0.00 0.10 0.60 -0.75 4.34 4.28 1yx5A14 ALA 50 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1yx5A14 GLU 51 H 0.00 0.10 -0.64 -0.55 8.60 7.52 1yx5A14 GLU 51 HA 0.00 0.13 0.73 -0.75 4.29 4.39 1yx5A14 GLU 51 HB2 0.00 0.20 -0.20 -0.04 2.09 2.05 1yx5A14 GLU 51 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1yx5A14 GLU 51 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.23 1yx5A14 GLU 51 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1yx5A14 ALA 52 H 0.00 0.52 0.16 -0.55 8.40 8.54 1yx5A14 ALA 52 HA 0.00 0.16 0.73 -0.75 4.34 4.48 1yx5A14 ALA 52 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1yx5A14 GLY 53 H 0.00 0.07 -0.04 -0.55 8.43 7.92 1yx5A14 GLY 53 HA2 0.00 0.22 0.98 -0.51 4.01 4.70 1yx5A14 GLY 53 HA3 0.00 -0.00 0.39 -0.51 4.01 3.89 1yx5A14 ILE 54 H 0.00 0.52 0.20 -0.55 8.25 8.42 1yx5A14 ILE 54 HA 0.00 0.20 0.85 -0.75 4.18 4.47 1yx5A14 ILE 54 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 1yx5A14 ILE 54 HG12 0.00 -0.00 0.11 -0.04 1.49 1.55 1yx5A14 ILE 54 HG13 0.00 0.05 0.14 -0.04 1.21 1.36 1yx5A14 ILE 54 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 1yx5A14 ILE 54 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 1yx5A14 ALA 55 H 0.00 0.20 -0.32 -0.55 8.40 7.73 1yx5A14 ALA 55 HA 0.00 0.14 0.59 -0.75 4.34 4.32 1yx5A14 ALA 55 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1yx5A14 THR 56 H 0.00 0.22 0.05 -0.55 8.28 8.00 1yx5A14 THR 56 HA 0.00 0.10 0.69 -0.75 4.39 4.43 1yx5A14 THR 56 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1yx5A14 THR 56 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 1yx5A14 THR 57 H 0.00 0.13 -0.10 -0.55 8.28 7.77 1yx5A14 THR 57 HA 0.00 0.22 0.84 -0.75 4.39 4.69 1yx5A14 THR 57 HB 0.00 -0.02 -0.02 -0.04 4.32 4.24 1yx5A14 THR 57 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1yx5A14 GLY 58 H 0.00 0.10 -0.03 -0.55 8.43 7.96 1yx5A14 GLY 58 HA2 0.00 0.09 0.52 -0.51 4.01 4.11 1yx5A14 GLY 58 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1yx5A14 THR 59 H 0.00 0.19 -0.03 -0.55 8.28 7.89 1yx5A14 THR 59 HA 0.00 0.24 0.85 -0.75 4.39 4.73 1yx5A14 THR 59 HB 0.00 0.07 0.01 -0.04 4.32 4.35 1yx5A14 THR 59 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1yx5A14 GLU 60 H 0.00 0.26 -0.32 -0.55 8.60 7.99 1yx5A14 GLU 60 HA 0.00 0.13 0.85 -0.75 4.29 4.52 1yx5A14 GLU 60 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 1yx5A14 GLU 60 HB3 0.00 0.05 0.17 -0.04 1.99 2.17 1yx5A14 GLU 60 HG2 0.00 -0.07 -0.03 -0.04 2.34 2.20 1yx5A14 GLU 60 HG3 0.00 0.03 -0.04 -0.04 2.34 2.29 1yx5A14 ASP 61 H 0.00 0.13 -0.05 -0.55 8.40 7.93 1yx5A14 ASP 61 HA -0.00 0.26 0.92 -0.75 4.63 5.06 1yx5A14 ASP 61 HB2 0.00 -0.02 0.06 -0.04 2.71 2.70 1yx5A14 ASP 61 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 1yx5A14 SER 62 H 0.00 0.16 0.06 -0.55 8.46 8.13 1yx5A14 SER 62 HA -0.00 0.23 0.94 -0.75 4.49 4.91 1yx5A14 SER 62 HB2 -0.00 0.04 0.24 -0.04 3.95 4.18 1yx5A14 SER 62 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 1yx5A14 ASP 63 H 0.00 0.32 -0.12 -0.55 8.40 8.06 1yx5A14 ASP 63 HA 0.00 0.14 0.46 -0.75 4.63 4.48 1yx5A14 ASP 63 HB2 0.00 0.08 0.03 -0.04 2.71 2.78 1yx5A14 ASP 63 HB3 0.00 0.04 0.05 -0.04 2.70 2.74 1yx5A14 ASP 64 H 0.00 0.13 -0.06 -0.55 8.40 7.91 1yx5A14 ASP 64 HA 0.00 0.17 0.52 -0.75 4.63 4.56 1yx5A14 ASP 64 HB2 -0.00 0.07 0.04 -0.04 2.71 2.78 1yx5A14 ASP 64 HB3 0.00 0.07 0.09 -0.04 2.70 2.81 1yx5A14 ALA 65 H -0.00 0.04 -0.31 -0.55 8.40 7.59 1yx5A14 ALA 65 HA -0.00 0.07 0.41 -0.75 4.34 4.06 1yx5A14 ALA 65 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 1yx5A14 LEU 66 H 0.00 0.31 -0.38 -0.55 8.37 7.76 1yx5A14 LEU 66 HA 0.00 0.05 0.43 -0.75 4.35 4.08 1yx5A14 LEU 66 HB2 0.00 0.05 0.15 -0.04 1.64 1.81 1yx5A14 LEU 66 HB3 0.00 0.14 0.08 -0.04 1.64 1.82 1yx5A14 LEU 66 HG 0.00 -0.03 0.11 -0.04 1.64 1.68 1yx5A14 LEU 66 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1yx5A14 LEU 66 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 1yx5A14 LEU 67 H 0.00 0.16 -0.43 -0.55 8.37 7.55 1yx5A14 LEU 67 HA 0.00 0.08 0.51 -0.75 4.35 4.19 1yx5A14 LEU 67 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 1yx5A14 LEU 67 HB3 0.00 0.06 0.24 -0.04 1.64 1.90 1yx5A14 LEU 67 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1yx5A14 LEU 67 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1yx5A14 LEU 67 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 1yx5A14 LYS 68 H 0.00 0.65 0.02 -0.55 8.42 8.54 1yx5A14 LYS 68 HA 0.00 0.11 0.55 -0.75 4.32 4.23 1yx5A14 LYS 68 HB2 -0.00 0.13 0.14 -0.04 1.87 2.10 1yx5A14 LYS 68 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1yx5A14 LYS 68 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1yx5A14 LYS 68 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1yx5A14 LYS 68 HD2 0.00 0.03 -0.06 -0.04 1.69 1.63 1yx5A14 LYS 68 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 1yx5A14 LYS 68 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1yx5A14 LYS 68 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1yx5A14 MET 69 H 0.00 0.60 0.14 -0.55 8.47 8.67 1yx5A14 MET 69 HA 0.00 0.01 0.41 -0.75 4.52 4.19 1yx5A14 MET 69 HB2 0.00 -0.03 0.21 -0.04 2.15 2.29 1yx5A14 MET 69 HB3 0.00 0.02 0.13 -0.04 2.03 2.14 1yx5A14 MET 69 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.56 1yx5A14 MET 69 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.50 1yx5A14 MET 69 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1yx5A14 THR 70 H 0.01 0.29 -0.41 -0.55 8.28 7.63 1yx5A14 THR 70 HA 0.01 0.04 0.46 -0.75 4.39 4.14 1yx5A14 THR 70 HB 0.01 0.15 0.17 -0.04 4.32 4.61 1yx5A14 THR 70 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 1yx5A14 ILE 71 H 0.01 0.32 -0.30 -0.55 8.25 7.74 1yx5A14 ILE 71 HA 0.02 0.05 0.60 -0.75 4.18 4.09 1yx5A14 ILE 71 HB 0.01 0.16 0.20 -0.04 1.89 2.22 1yx5A14 ILE 71 HG12 0.01 -0.00 0.05 -0.04 1.49 1.51 1yx5A14 ILE 71 HG13 0.02 -0.06 0.13 -0.04 1.21 1.26 1yx5A14 ILE 71 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 1yx5A14 ILE 71 HD13 0.01 -0.01 0.02 -0.04 0.88 0.87 1yx5A14 SER 72 H 0.02 0.46 -0.31 -0.55 8.46 8.08 1yx5A14 SER 72 HA 0.03 0.02 0.48 -0.75 4.49 4.27 1yx5A14 SER 72 HB2 0.01 0.06 0.22 -0.04 3.95 4.20 1yx5A14 SER 72 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1yx5A14 GLN 73 H 0.04 0.39 -0.10 -0.55 8.47 8.25 1yx5A14 GLN 73 HA 0.14 0.09 0.54 -0.75 4.36 4.38 1yx5A14 GLN 73 HB2 0.04 -0.01 0.13 -0.04 2.15 2.28 1yx5A14 GLN 73 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1yx5A14 GLN 73 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 1yx5A14 GLN 73 HG3 0.06 0.05 0.04 -0.04 2.39 2.50 1yx5A14 GLN 73 HE21 0.04 -0.00 0.02 -0.04 6.97 6.99 1yx5A14 GLN 73 HE22 0.06 -0.03 0.00 -0.04 7.69 7.68 1yx5A14 GLN 74 H 0.05 0.14 -0.34 -0.55 8.47 7.78 1yx5A14 GLN 74 HA 0.02 0.09 0.53 -0.75 4.36 4.25 1yx5A14 GLN 74 HB2 0.02 0.26 0.21 -0.04 2.15 2.60 1yx5A14 GLN 74 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 1yx5A14 GLN 74 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1yx5A14 GLN 74 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1yx5A14 GLN 74 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1yx5A14 GLN 74 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.59 1yx5A14 GLU 75 H 0.05 0.44 -0.05 -0.55 8.60 8.49 1yx5A14 GLU 75 HA 0.03 -0.02 0.38 -0.75 4.29 3.92 1yx5A14 GLU 75 HB2 0.04 -0.01 0.22 -0.04 2.09 2.30 1yx5A14 GLU 75 HB3 0.07 0.05 0.12 -0.04 1.99 2.19 1yx5A14 GLU 75 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 1yx5A14 GLU 75 HG3 0.03 -0.04 0.08 -0.04 2.34 2.36 1yx5A14 PHE 76 H 0.19 0.22 -0.58 -0.55 8.34 7.61 1yx5A14 PHE 76 HA -0.00 -0.05 0.56 -0.75 4.62 4.38 1yx5A14 PHE 76 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 1yx5A14 PHE 76 HB3 -0.00 0.13 0.21 -0.04 3.06 3.36 1yx5A14 PHE 76 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.23 1yx5A14 PHE 76 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 1yx5A14 PHE 76 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 1yx5A14 GLY 77 H -0.29 0.06 0.01 -0.55 8.43 7.66 1yx5A14 GLY 77 HA2 -0.41 0.05 0.44 -0.51 4.01 3.57 1yx5A14 GLY 77 HA3 -0.17 0.11 0.30 -0.51 4.01 3.74 1yx5A14 ARG 78 H -0.11 0.31 0.07 -0.55 8.46 8.17 1yx5A14 ARG 78 HA -0.10 0.13 0.87 -0.75 4.34 4.48 1yx5A14 ARG 78 HB2 -0.05 -0.08 0.09 -0.04 1.90 1.82 1yx5A14 ARG 78 HB3 -0.08 0.10 -0.10 -0.04 1.80 1.69 1yx5A14 ARG 78 HG2 -0.06 0.06 -0.01 -0.04 1.67 1.62 1yx5A14 ARG 78 HG3 -0.05 0.05 0.27 -0.04 1.67 1.89 1yx5A14 ARG 78 HD2 -0.04 0.02 0.07 -0.04 3.22 3.24 1yx5A14 ARG 78 HD3 -0.04 -0.08 0.05 -0.04 3.22 3.11 1yx5A14 THR 79 H -0.05 0.21 0.06 -0.55 8.28 7.96 1yx5A14 THR 79 HA -0.01 0.27 0.91 -0.75 4.39 4.81 1yx5A14 THR 79 HB 0.02 0.01 0.12 -0.04 4.32 4.43 1yx5A14 THR 79 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1yx5A14 GLY 80 H -0.02 0.12 -0.23 -0.55 8.43 7.75 1yx5A14 GLY 80 HA2 -0.00 0.18 0.65 -0.51 4.01 4.33 1yx5A14 GLY 80 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1yx5A14 LEU 81 H -0.01 0.19 -0.42 -0.55 8.37 7.58 1yx5A14 LEU 81 HA -0.00 0.16 0.43 -0.75 4.35 4.19 1yx5A14 LEU 81 HB2 -0.01 -0.10 0.06 -0.04 1.64 1.55 1yx5A14 LEU 81 HB3 -0.01 0.29 -0.11 -0.04 1.64 1.77 1yx5A14 LEU 81 HG -0.02 0.00 0.02 -0.04 1.64 1.61 1yx5A14 LEU 81 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1yx5A14 LEU 81 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 1yx5A14 PRO 82 HA -0.02 0.18 0.43 -0.51 4.44 4.52 1yx5A14 PRO 82 HB2 -0.06 0.05 0.17 -0.04 2.28 2.41 1yx5A14 PRO 82 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1yx5A14 PRO 82 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 1yx5A14 PRO 82 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1yx5A14 PRO 82 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1yx5A14 PRO 82 HD3 0.01 0.19 0.13 -0.04 3.65 3.95 1yx5A14 ASP 83 H -0.03 0.36 -0.86 -0.55 8.40 7.32 1yx5A14 ASP 83 HA -0.04 -0.01 0.26 -0.75 4.63 4.08 1yx5A14 ASP 83 HB2 -0.07 0.10 -0.55 -0.04 2.71 2.14 1yx5A14 ASP 83 HB3 -0.07 -0.04 0.23 -0.04 2.70 2.79 1yx5A14 LEU 84 H -0.03 0.04 -0.25 -0.55 8.37 7.59 1yx5A14 LEU 84 HA -0.06 0.20 0.63 -0.75 4.35 4.36 1yx5A14 LEU 84 HB2 -0.02 -0.00 -0.05 -0.04 1.64 1.53 1yx5A14 LEU 84 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.56 1yx5A14 LEU 84 HG 0.00 0.03 0.06 -0.04 1.64 1.69 1yx5A14 LEU 84 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1yx5A14 LEU 84 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1yx5A14 SER 85 H -0.02 0.01 -0.05 -0.55 8.46 7.84 1yx5A14 SER 85 HA -0.01 0.10 0.32 -0.75 4.49 4.15 1yx5A14 SER 85 HB2 -0.01 0.06 0.02 -0.04 3.95 3.98 1yx5A14 SER 85 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1yx5A14 SER 86 H -0.03 -0.01 -0.75 -0.55 8.46 7.12 1yx5A14 SER 86 HA -0.02 0.12 0.55 -0.75 4.49 4.39 1yx5A14 SER 86 HB2 -0.02 -0.04 -0.05 -0.04 3.95 3.80 1yx5A14 SER 86 HB3 -0.04 0.11 -0.03 -0.04 3.93 3.93 1yx5A14 MET 87 H -0.03 0.10 -0.24 -0.55 8.47 7.75 1yx5A14 MET 87 HA -0.02 -0.08 0.46 -0.75 4.52 4.13 1yx5A14 MET 87 HB2 -0.03 0.13 0.25 -0.04 2.15 2.45 1yx5A14 MET 87 HB3 -0.02 -0.10 -0.14 -0.04 2.03 1.74 1yx5A14 MET 87 HG2 -0.06 -0.07 -0.01 -0.04 2.63 2.44 1yx5A14 MET 87 HG3 -0.08 0.20 0.13 -0.04 2.56 2.77 1yx5A14 MET 87 HE3 -0.32 0.03 0.02 -0.04 2.10 1.79 1yx5A14 THR 88 H -0.01 0.04 0.24 -0.55 8.28 8.00 1yx5A14 THR 88 HA -0.00 0.27 0.45 -0.75 4.39 4.35 1yx5A14 THR 88 HB 0.00 -0.08 0.26 -0.04 4.32 4.46 1yx5A14 THR 88 HG23 -0.00 0.08 0.09 -0.04 1.22 1.34 1yx5A14 GLU 89 H 0.01 0.21 0.18 -0.55 8.60 8.45 1yx5A14 GLU 89 HA 0.01 0.17 0.43 -0.75 4.29 4.14 1yx5A14 GLU 89 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1yx5A14 GLU 89 HB3 0.01 0.07 0.15 -0.04 1.99 2.17 1yx5A14 GLU 89 HG2 0.01 -0.21 0.19 -0.04 2.34 2.29 1yx5A14 GLU 89 HG3 0.01 0.06 -0.09 -0.04 2.34 2.27 1yx5A14 GLU 90 H 0.01 0.04 -0.13 -0.55 8.60 7.98 1yx5A14 GLU 90 HA 0.02 0.19 0.58 -0.75 4.29 4.33 1yx5A14 GLU 90 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 1yx5A14 GLU 90 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 1yx5A14 GLU 90 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 1yx5A14 GLU 90 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1yx5A14 GLU 91 H 0.01 -0.02 -0.15 -0.55 8.60 7.89 1yx5A14 GLU 91 HA 0.02 0.12 0.40 -0.75 4.29 4.07 1yx5A14 GLU 91 HB2 -0.00 -0.07 0.22 -0.04 2.09 2.20 1yx5A14 GLU 91 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1yx5A14 GLU 91 HG2 -0.02 0.08 0.04 -0.04 2.34 2.39 1yx5A14 GLU 91 HG3 -0.02 0.05 0.05 -0.04 2.34 2.39 1yx5A14 GLN 92 H 0.02 0.59 -0.38 -0.55 8.47 8.16 1yx5A14 GLN 92 HA 0.07 0.06 0.43 -0.75 4.36 4.17 1yx5A14 GLN 92 HB2 0.03 0.10 0.09 -0.04 2.15 2.32 1yx5A14 GLN 92 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.96 1yx5A14 GLN 92 HG2 0.02 -0.10 0.02 -0.04 2.40 2.30 1yx5A14 GLN 92 HG3 0.01 0.10 -0.25 -0.04 2.39 2.21 1yx5A14 GLN 92 HE21 0.00 0.65 0.12 -0.04 6.97 7.70 1yx5A14 GLN 92 HE22 0.01 -0.16 -0.04 -0.04 7.69 7.46 1yx5A14 ILE 93 H 0.04 0.19 -0.56 -0.55 8.25 7.36 1yx5A14 ILE 93 HA 0.03 0.00 0.41 -0.75 4.18 3.87 1yx5A14 ILE 93 HB 0.02 0.13 0.46 -0.04 1.89 2.46 1yx5A14 ILE 93 HG12 0.02 -0.05 0.06 -0.04 1.49 1.48 1yx5A14 ILE 93 HG13 0.02 0.01 0.10 -0.04 1.21 1.29 1yx5A14 ILE 93 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1yx5A14 ILE 93 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1yx5A14 ALA 94 H 0.05 0.58 -0.28 -0.55 8.40 8.21 1yx5A14 ALA 94 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1yx5A14 ALA 94 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1yx5A14 TYR 95 H 0.17 0.32 -0.36 -0.55 8.29 7.87 1yx5A14 TYR 95 HA 0.00 0.07 0.55 -0.75 4.56 4.44 1yx5A14 TYR 95 HB2 0.00 0.09 0.15 -0.04 3.06 3.26 1yx5A14 TYR 95 HB3 0.00 0.06 0.15 -0.04 2.98 3.15 1yx5A14 TYR 95 HD2 0.00 -0.00 -0.00 -0.04 7.15 7.11 1yx5A14 TYR 95 HE2 0.00 -0.01 0.00 -0.04 6.85 6.81 1yx5A14 ALA 96 H 0.10 0.77 0.08 -0.55 8.40 8.80 1yx5A14 ALA 96 HA -0.07 0.04 0.47 -0.75 4.34 4.03 1yx5A14 ALA 96 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1yx5A14 MET 97 H 0.02 0.64 -0.20 -0.55 8.47 8.38 1yx5A14 MET 97 HA -0.01 0.03 0.54 -0.75 4.52 4.33 1yx5A14 MET 97 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1yx5A14 MET 97 HB3 0.02 0.10 0.09 -0.04 2.03 2.20 1yx5A14 MET 97 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 1yx5A14 MET 97 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.47 1yx5A14 MET 97 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1yx5A14 GLN 98 H -0.03 0.24 -0.50 -0.55 8.47 7.64 1yx5A14 GLN 98 HA -0.01 0.05 0.51 -0.75 4.36 4.15 1yx5A14 GLN 98 HB2 -0.03 0.15 0.33 -0.04 2.15 2.55 1yx5A14 GLN 98 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 1yx5A14 GLN 98 HG2 0.02 -0.09 0.06 -0.04 2.40 2.34 1yx5A14 GLN 98 HG3 0.05 0.03 0.09 -0.04 2.39 2.52 1yx5A14 GLN 98 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1yx5A14 GLN 98 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 1yx5A14 MET 99 H -0.13 0.38 -0.15 -0.55 8.47 8.02 1yx5A14 MET 99 HA -0.08 0.13 0.48 -0.75 4.52 4.29 1yx5A14 MET 99 HB2 -0.17 0.06 0.09 -0.04 2.15 2.09 1yx5A14 MET 99 HB3 -0.12 -0.03 0.02 -0.04 2.03 1.86 1yx5A14 MET 99 HG2 -0.20 -0.01 -0.01 -0.04 2.63 2.36 1yx5A14 MET 99 HG3 -0.35 0.04 0.05 -0.04 2.56 2.26 1yx5A14 MET 99 HE3 -0.13 -0.01 -0.00 -0.04 2.10 1.92 1yx5A14 SER 100 H -0.05 0.24 -0.34 -0.55 8.46 7.76 1yx5A14 SER 100 HA -0.02 0.03 0.47 -0.75 4.49 4.21 1yx5A14 SER 100 HB2 -0.02 0.12 0.25 -0.04 3.95 4.26 1yx5A14 SER 100 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 1yx5A14 LEU 101 H -0.01 0.33 -0.32 -0.55 8.37 7.82 1yx5A14 LEU 101 HA 0.01 0.03 0.48 -0.75 4.35 4.12 1yx5A14 LEU 101 HB2 -0.01 0.24 0.21 -0.04 1.64 2.04 1yx5A14 LEU 101 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1yx5A14 LEU 101 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 1yx5A14 LEU 101 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1yx5A14 LEU 101 HD23 0.02 -0.02 0.03 -0.04 0.89 0.87 1yx5A14 GLN 102 H -0.02 0.24 -0.39 -0.55 8.47 7.76 1yx5A14 GLN 102 HA -0.00 0.15 0.75 -0.75 4.36 4.50 1yx5A14 GLN 102 HB2 -0.02 0.15 0.16 -0.04 2.15 2.39 1yx5A14 GLN 102 HB3 -0.01 -0.05 0.20 -0.04 2.02 2.12 1yx5A14 GLN 102 HG2 -0.01 -0.10 -0.22 -0.04 2.40 2.03 1yx5A14 GLN 102 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 1yx5A14 GLN 102 HE21 -0.00 0.09 -0.24 -0.04 6.97 6.77 1yx5A14 GLN 102 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1yx5A14 GLY 103 H 0.00 0.15 -0.77 -0.55 8.43 7.26 1yx5A14 GLY 103 HA2 -0.01 0.18 0.86 -0.51 4.01 4.53 1yx5A14 GLY 103 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1yx5A14 ALA 104 H 0.01 0.18 0.02 -0.55 8.40 8.06 1yx5A14 ALA 104 HA 0.04 0.22 0.83 -0.75 4.34 4.67 1yx5A14 ALA 104 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 1yx5A14 GLU 105 H 0.06 0.32 -0.19 -0.55 8.60 8.24 1yx5A14 GLU 105 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1yx5A14 GLU 105 HB2 0.04 0.14 0.07 -0.04 2.09 2.31 1yx5A14 GLU 105 HB3 0.05 0.00 0.17 -0.04 1.99 2.18 1yx5A14 GLU 105 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1yx5A14 GLU 105 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1yx5A14 PHE 106 H 0.12 0.11 -0.58 -0.55 8.34 7.44 1yx5A14 PHE 106 HA -0.00 0.06 0.49 -0.75 4.62 4.41 1yx5A14 PHE 106 HB2 -0.01 0.05 -0.51 -0.04 3.15 2.64 1yx5A14 PHE 106 HB3 -0.00 0.02 0.14 -0.04 3.06 3.18 1yx5A14 PHE 106 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.15 1yx5A14 PHE 106 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 1yx5A14 PHE 106 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1yx5A14 GLY 107 H 0.02 0.05 -0.00 -0.55 8.43 7.94 1yx5A14 GLY 107 HA2 0.09 0.04 0.34 -0.51 4.01 3.96 1yx5A14 GLY 107 HA3 0.10 0.27 0.78 -0.51 4.01 4.66 1yx5A14 GLN 108 H 0.04 0.09 -0.19 -0.55 8.47 7.86 1yx5A14 GLN 108 HA 0.01 0.13 0.72 -0.75 4.36 4.47 1yx5A14 GLN 108 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1yx5A14 GLN 108 HB3 0.02 0.06 -0.19 -0.04 2.02 1.87 1yx5A14 GLN 108 HG2 0.02 0.07 0.08 -0.04 2.40 2.53 1yx5A14 GLN 108 HG3 0.01 0.04 0.08 -0.04 2.39 2.49 1yx5A14 GLN 108 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 1yx5A14 GLN 108 HE22 0.02 0.04 -0.07 -0.04 7.69 7.64 1yx5A14 ALA 109 H -0.02 -0.15 -0.03 -0.55 8.40 7.65 1yx5A14 ALA 109 HA -0.01 0.26 0.68 -0.75 4.34 4.51 1yx5A14 ALA 109 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1yx5A14 GLU 110 H -0.06 0.03 0.12 -0.55 8.60 8.15 1yx5A14 GLU 110 HA -0.03 0.20 0.58 -0.75 4.29 4.28 1yx5A14 GLU 110 HB2 -0.09 -0.09 0.13 -0.04 2.09 2.00 1yx5A14 GLU 110 HB3 -0.06 0.06 -0.02 -0.04 1.99 1.93 1yx5A14 GLU 110 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 1yx5A14 GLU 110 HG3 -0.05 0.00 -0.06 -0.04 2.34 2.19 1yx5A14 SER 111 H -0.03 -0.17 -0.05 -0.55 8.46 7.66 1yx5A14 SER 111 HA -0.02 0.12 0.44 -0.75 4.49 4.27 1yx5A14 SER 111 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1yx5A14 SER 111 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.83 1yx5A14 ALA 112 H -0.01 -0.02 -0.40 -0.55 8.40 7.42 1yx5A14 ALA 112 HA -0.01 0.23 0.42 -0.75 4.34 4.23 1yx5A14 ALA 112 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27