============================================================================= 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 -19.024 24.464 -40.365 -99.200 -91.000 PHE 10 1.000 -5.392 12.575 -29.263 -99.200 -91.000 PHE 12 1.000 -1.864 18.732 -19.435 -99.200 -91.000 PHE 76 1.000 10.641 -42.711 -3.500 -99.200 -91.000 TYR 95 0.840 7.380 -48.135 9.992 -99.200 -91.000 PHE 106 1.000 -7.614 -66.926 7.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx5A15 HIS 1 H 0.12 0.00 0.14 -0.55 8.41 8.12 1yx5A15 HIS 1 HA 0.00 -0.02 0.21 -0.75 4.63 4.06 1yx5A15 HIS 1 HB2 0.00 0.01 0.06 -0.04 3.26 3.30 1yx5A15 HIS 1 HB3 0.00 -0.09 0.06 -0.04 3.20 3.13 1yx5A15 HIS 1 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1yx5A15 HIS 1 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1yx5A15 MET 2 H 0.12 0.08 0.12 -0.55 8.47 8.24 1yx5A15 MET 2 HA -0.01 0.25 0.75 -0.75 4.52 4.75 1yx5A15 MET 2 HB2 0.15 0.01 -0.06 -0.04 2.15 2.21 1yx5A15 MET 2 HB3 0.05 -0.21 0.11 -0.04 2.03 1.94 1yx5A15 MET 2 HG2 -0.05 0.22 -0.18 -0.04 2.63 2.58 1yx5A15 MET 2 HG3 0.07 0.01 -0.03 -0.04 2.56 2.57 1yx5A15 MET 2 HE3 0.01 0.00 0.02 -0.04 2.10 2.10 1yx5A15 LEU 3 H 0.02 0.19 0.12 -0.55 8.37 8.15 1yx5A15 LEU 3 HA 0.02 0.25 0.80 -0.75 4.35 4.67 1yx5A15 LEU 3 HB2 0.02 0.03 0.17 -0.04 1.64 1.81 1yx5A15 LEU 3 HB3 0.01 0.05 -0.01 -0.04 1.64 1.66 1yx5A15 LEU 3 HG 0.01 -0.07 -0.02 -0.04 1.64 1.53 1yx5A15 LEU 3 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1yx5A15 LEU 3 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1yx5A15 GLY 4 H 0.03 0.08 -0.27 -0.55 8.43 7.73 1yx5A15 GLY 4 HA2 0.02 0.09 0.56 -0.51 4.01 4.17 1yx5A15 GLY 4 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 1yx5A15 LEU 5 H 0.03 0.62 -0.11 -0.55 8.37 8.36 1yx5A15 LEU 5 HA 0.03 0.21 0.78 -0.75 4.35 4.62 1yx5A15 LEU 5 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.51 1yx5A15 LEU 5 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 1yx5A15 LEU 5 HG 0.03 0.01 -0.07 -0.04 1.64 1.56 1yx5A15 LEU 5 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1yx5A15 LEU 5 HD23 0.02 0.01 0.09 -0.04 0.89 0.97 1yx5A15 GLY 6 H 0.04 -0.02 -0.09 -0.55 8.43 7.82 1yx5A15 GLY 6 HA2 0.10 0.10 0.37 -0.51 4.01 4.07 1yx5A15 GLY 6 HA3 0.12 0.12 0.35 -0.51 4.01 4.09 1yx5A15 ALA 7 H 0.02 0.06 0.02 -0.55 8.40 7.96 1yx5A15 ALA 7 HA -0.07 0.22 0.66 -0.75 4.34 4.40 1yx5A15 ALA 7 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 1yx5A15 SER 8 H -0.02 0.07 -0.03 -0.55 8.46 7.93 1yx5A15 SER 8 HA -0.09 0.22 0.63 -0.75 4.49 4.50 1yx5A15 SER 8 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 1yx5A15 SER 8 HB3 -0.02 0.00 0.00 -0.04 3.93 3.87 1yx5A15 ASP 9 H -0.03 0.18 -0.80 -0.55 8.40 7.20 1yx5A15 ASP 9 HA 0.10 0.14 0.52 -0.75 4.63 4.63 1yx5A15 ASP 9 HB2 0.25 -0.01 -0.09 -0.04 2.71 2.83 1yx5A15 ASP 9 HB3 0.38 0.05 -0.08 -0.04 2.70 3.01 1yx5A15 PHE 10 H -0.27 0.20 -0.24 -0.55 8.34 7.47 1yx5A15 PHE 10 HA 0.04 0.01 0.52 -0.75 4.62 4.44 1yx5A15 PHE 10 HB2 0.03 -0.08 0.01 -0.04 3.15 3.06 1yx5A15 PHE 10 HB3 0.02 0.18 -0.30 -0.04 3.06 2.92 1yx5A15 PHE 10 HD2 0.01 -0.11 -0.18 -0.04 7.28 6.97 1yx5A15 PHE 10 HE2 0.01 0.06 0.04 -0.04 7.38 7.45 1yx5A15 PHE 10 HZ 0.01 0.01 0.05 -0.04 7.32 7.35 1yx5A15 GLU 11 H 0.12 0.02 0.08 -0.55 8.60 8.27 1yx5A15 GLU 11 HA -0.04 0.14 0.49 -0.75 4.29 4.12 1yx5A15 GLU 11 HB2 -0.03 0.02 0.20 -0.04 2.09 2.24 1yx5A15 GLU 11 HB3 -0.20 0.22 -0.16 -0.04 1.99 1.82 1yx5A15 GLU 11 HG2 -0.02 -0.04 -0.30 -0.04 2.34 1.94 1yx5A15 GLU 11 HG3 0.13 -0.01 -0.21 -0.04 2.34 2.20 1yx5A15 PHE 12 H 0.17 -0.15 0.18 -0.55 8.34 7.98 1yx5A15 PHE 12 HA 0.01 0.17 0.53 -0.75 4.62 4.58 1yx5A15 PHE 12 HB2 0.00 -0.01 -0.54 -0.04 3.15 2.56 1yx5A15 PHE 12 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 1yx5A15 PHE 12 HD2 -0.00 0.04 0.03 -0.04 7.28 7.31 1yx5A15 PHE 12 HE2 -0.00 0.00 0.04 -0.04 7.38 7.38 1yx5A15 PHE 12 HZ -0.00 -0.00 0.03 -0.04 7.32 7.30 1yx5A15 GLY 13 H 0.20 0.01 0.19 -0.55 8.43 8.28 1yx5A15 GLY 13 HA2 0.12 0.27 0.79 -0.51 4.01 4.68 1yx5A15 GLY 13 HA3 0.11 0.07 0.32 -0.51 4.01 4.01 1yx5A15 VAL 14 H 0.12 -0.13 -0.19 -0.55 8.24 7.48 1yx5A15 VAL 14 HA 0.07 0.10 0.35 -0.75 4.13 3.90 1yx5A15 VAL 14 HB 0.10 0.08 -0.02 -0.04 2.12 2.24 1yx5A15 VAL 14 HG13 0.32 -0.02 -0.09 -0.04 0.97 1.14 1yx5A15 VAL 14 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1yx5A15 ASP 15 H 0.04 0.01 -0.35 -0.55 8.40 7.56 1yx5A15 ASP 15 HA 0.01 0.23 0.70 -0.75 4.63 4.82 1yx5A15 ASP 15 HB2 -0.00 0.01 0.01 -0.04 2.71 2.69 1yx5A15 ASP 15 HB3 0.00 -0.12 0.01 -0.04 2.70 2.55 1yx5A15 PRO 16 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1yx5A15 PRO 16 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1yx5A15 PRO 16 HB3 0.01 0.08 0.01 -0.04 2.02 2.07 1yx5A15 PRO 16 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1yx5A15 PRO 16 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 1yx5A15 PRO 16 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 1yx5A15 PRO 16 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 1yx5A15 SER 17 H 0.01 0.11 -0.34 -0.55 8.46 7.69 1yx5A15 SER 17 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1yx5A15 SER 17 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.93 1yx5A15 SER 17 HB3 -0.01 0.05 -0.09 -0.04 3.93 3.85 1yx5A15 ALA 18 H 0.03 0.25 -0.63 -0.55 8.40 7.50 1yx5A15 ALA 18 HA 0.07 0.14 0.66 -0.75 4.34 4.46 1yx5A15 ALA 18 HB3 0.10 0.01 0.15 -0.04 1.41 1.63 1yx5A15 ASP 19 H 0.03 0.37 -0.42 -0.55 8.40 7.84 1yx5A15 ASP 19 HA 0.03 0.15 0.56 -0.75 4.63 4.62 1yx5A15 ASP 19 HB2 0.04 0.04 -0.25 -0.04 2.71 2.51 1yx5A15 ASP 19 HB3 0.03 -0.29 0.08 -0.04 2.70 2.48 1yx5A15 PRO 20 HA 0.01 0.14 0.49 -0.51 4.44 4.57 1yx5A15 PRO 20 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1yx5A15 PRO 20 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1yx5A15 PRO 20 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1yx5A15 PRO 20 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1yx5A15 PRO 20 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 1yx5A15 PRO 20 HD3 0.02 0.23 0.09 -0.04 3.65 3.95 1yx5A15 GLU 21 H 0.02 0.14 -0.32 -0.55 8.60 7.89 1yx5A15 GLU 21 HA 0.01 0.13 0.49 -0.75 4.29 4.16 1yx5A15 GLU 21 HB2 0.01 -0.01 0.09 -0.04 2.09 2.15 1yx5A15 GLU 21 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1yx5A15 GLU 21 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 1yx5A15 GLU 21 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1yx5A15 LEU 22 H 0.02 0.21 -0.19 -0.55 8.37 7.86 1yx5A15 LEU 22 HA 0.01 0.11 0.55 -0.75 4.35 4.27 1yx5A15 LEU 22 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 1yx5A15 LEU 22 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1yx5A15 LEU 22 HG 0.02 -0.09 -0.05 -0.04 1.64 1.48 1yx5A15 LEU 22 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1yx5A15 LEU 22 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1yx5A15 ALA 23 H 0.01 0.28 -0.12 -0.55 8.40 8.02 1yx5A15 ALA 23 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1yx5A15 ALA 23 HB3 0.01 0.08 0.11 -0.04 1.41 1.57 1yx5A15 LEU 24 H 0.01 0.37 -0.26 -0.55 8.37 7.95 1yx5A15 LEU 24 HA 0.00 0.09 0.57 -0.75 4.35 4.25 1yx5A15 LEU 24 HB2 0.01 0.28 0.25 -0.04 1.64 2.14 1yx5A15 LEU 24 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1yx5A15 LEU 24 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1yx5A15 LEU 24 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1yx5A15 LEU 24 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 1yx5A15 ALA 25 H 0.01 0.33 -0.26 -0.55 8.40 7.93 1yx5A15 ALA 25 HA 0.00 0.04 0.46 -0.75 4.34 4.08 1yx5A15 ALA 25 HB3 0.00 0.05 0.17 -0.04 1.41 1.59 1yx5A15 LEU 26 H 0.00 0.35 -0.40 -0.55 8.37 7.78 1yx5A15 LEU 26 HA 0.00 0.07 0.56 -0.75 4.35 4.23 1yx5A15 LEU 26 HB2 0.00 0.26 0.18 -0.04 1.64 2.04 1yx5A15 LEU 26 HB3 0.00 0.04 0.01 -0.04 1.64 1.66 1yx5A15 LEU 26 HG -0.00 0.01 0.04 -0.04 1.64 1.65 1yx5A15 LEU 26 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1yx5A15 LEU 26 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1yx5A15 ARG 27 H 0.00 0.24 -0.35 -0.55 8.46 7.80 1yx5A15 ARG 27 HA 0.00 0.08 0.58 -0.75 4.34 4.25 1yx5A15 ARG 27 HB2 0.00 0.33 0.28 -0.04 1.90 2.47 1yx5A15 ARG 27 HB3 0.00 0.01 0.04 -0.04 1.80 1.80 1yx5A15 ARG 27 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1yx5A15 ARG 27 HG3 0.00 -0.04 0.12 -0.04 1.67 1.70 1yx5A15 ARG 27 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1yx5A15 ARG 27 HD3 0.00 0.08 0.05 -0.04 3.22 3.31 1yx5A15 VAL 28 H 0.00 0.43 -0.18 -0.55 8.24 7.94 1yx5A15 VAL 28 HA 0.00 0.10 0.61 -0.75 4.13 4.08 1yx5A15 VAL 28 HB 0.00 0.05 0.18 -0.04 2.12 2.30 1yx5A15 VAL 28 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1yx5A15 VAL 28 HG23 0.00 -0.04 0.02 -0.04 0.95 0.89 1yx5A15 SER 29 H 0.00 0.42 -0.08 -0.55 8.46 8.25 1yx5A15 SER 29 HA -0.00 0.05 0.46 -0.75 4.49 4.24 1yx5A15 SER 29 HB2 -0.00 0.19 0.27 -0.04 3.95 4.37 1yx5A15 SER 29 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1yx5A15 MET 30 H -0.00 0.31 -0.31 -0.55 8.47 7.92 1yx5A15 MET 30 HA -0.00 0.05 0.45 -0.75 4.52 4.26 1yx5A15 MET 30 HB2 -0.00 0.12 0.19 -0.04 2.15 2.41 1yx5A15 MET 30 HB3 -0.00 0.03 0.14 -0.04 2.03 2.16 1yx5A15 MET 30 HG2 -0.00 -0.01 -0.08 -0.04 2.63 2.50 1yx5A15 MET 30 HG3 -0.00 -0.06 0.06 -0.04 2.56 2.52 1yx5A15 MET 30 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1yx5A15 GLU 31 H -0.00 0.32 -0.32 -0.55 8.60 8.05 1yx5A15 GLU 31 HA -0.00 0.02 0.42 -0.75 4.29 3.98 1yx5A15 GLU 31 HB2 -0.00 0.21 0.27 -0.04 2.09 2.53 1yx5A15 GLU 31 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1yx5A15 GLU 31 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 1yx5A15 GLU 31 HG3 -0.00 0.19 0.18 -0.04 2.34 2.66 1yx5A15 GLU 32 H -0.00 0.46 -0.33 -0.55 8.60 8.18 1yx5A15 GLU 32 HA -0.00 0.02 0.46 -0.75 4.29 4.01 1yx5A15 GLU 32 HB2 -0.00 0.21 0.25 -0.04 2.09 2.51 1yx5A15 GLU 32 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1yx5A15 GLU 32 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1yx5A15 GLU 32 HG3 -0.00 0.08 0.06 -0.04 2.34 2.44 1yx5A15 GLN 33 H -0.00 0.51 -0.18 -0.55 8.47 8.26 1yx5A15 GLN 33 HA -0.00 0.01 0.43 -0.75 4.36 4.04 1yx5A15 GLN 33 HB2 -0.00 0.34 0.26 -0.04 2.15 2.70 1yx5A15 GLN 33 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1yx5A15 GLN 33 HG2 -0.00 -0.06 0.08 -0.04 2.40 2.37 1yx5A15 GLN 33 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.40 1yx5A15 GLN 33 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1yx5A15 GLN 33 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1yx5A15 ARG 34 H -0.00 0.45 -0.37 -0.55 8.46 7.98 1yx5A15 ARG 34 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1yx5A15 ARG 34 HB2 -0.00 0.25 0.22 -0.04 1.90 2.33 1yx5A15 ARG 34 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 1yx5A15 ARG 34 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1yx5A15 ARG 34 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.61 1yx5A15 ARG 34 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1yx5A15 ARG 34 HD3 -0.00 0.06 0.00 -0.04 3.22 3.24 1yx5A15 GLN 35 H -0.00 0.48 -0.14 -0.55 8.47 8.26 1yx5A15 GLN 35 HA -0.00 -0.01 0.43 -0.75 4.36 4.03 1yx5A15 GLN 35 HB2 -0.00 0.19 0.24 -0.04 2.15 2.54 1yx5A15 GLN 35 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1yx5A15 GLN 35 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.39 1yx5A15 GLN 35 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 1yx5A15 GLN 35 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 1yx5A15 GLN 35 HE22 -0.00 -0.07 -0.14 -0.04 7.69 7.44 1yx5A15 ARG 36 H -0.00 0.36 -0.42 -0.55 8.46 7.85 1yx5A15 ARG 36 HA -0.00 0.06 0.56 -0.75 4.34 4.20 1yx5A15 ARG 36 HB2 -0.00 0.15 0.19 -0.04 1.90 2.19 1yx5A15 ARG 36 HB3 -0.00 0.01 0.00 -0.04 1.80 1.76 1yx5A15 ARG 36 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1yx5A15 ARG 36 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 1yx5A15 ARG 36 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1yx5A15 ARG 36 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1yx5A15 GLN 37 H -0.00 0.62 0.03 -0.55 8.47 8.57 1yx5A15 GLN 37 HA -0.00 0.04 0.48 -0.75 4.36 4.13 1yx5A15 GLN 37 HB2 -0.00 0.29 0.23 -0.04 2.15 2.62 1yx5A15 GLN 37 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 1yx5A15 GLN 37 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 1yx5A15 GLN 37 HG3 -0.00 -0.04 0.11 -0.04 2.39 2.42 1yx5A15 GLN 37 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1yx5A15 GLN 37 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1yx5A15 GLU 38 H -0.00 0.45 -0.36 -0.55 8.60 8.15 1yx5A15 GLU 38 HA -0.00 0.07 0.61 -0.75 4.29 4.21 1yx5A15 GLU 38 HB2 -0.00 0.09 0.10 -0.04 2.09 2.24 1yx5A15 GLU 38 HB3 -0.00 0.03 0.20 -0.04 1.99 2.17 1yx5A15 GLU 38 HG2 -0.00 -0.08 -0.13 -0.04 2.34 2.09 1yx5A15 GLU 38 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1yx5A15 GLU 39 H -0.00 0.52 0.02 -0.55 8.60 8.59 1yx5A15 GLU 39 HA -0.00 0.00 0.38 -0.75 4.29 3.92 1yx5A15 GLU 39 HB2 -0.00 0.20 0.27 -0.04 2.09 2.52 1yx5A15 GLU 39 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1yx5A15 GLU 39 HG2 -0.00 -0.08 0.12 -0.04 2.34 2.34 1yx5A15 GLU 39 HG3 -0.00 0.05 0.12 -0.04 2.34 2.47 1yx5A15 GLU 40 H -0.00 0.24 -0.69 -0.55 8.60 7.60 1yx5A15 GLU 40 HA -0.00 0.08 0.63 -0.75 4.29 4.24 1yx5A15 GLU 40 HB2 -0.00 0.13 0.10 -0.04 2.09 2.28 1yx5A15 GLU 40 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1yx5A15 GLU 40 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1yx5A15 GLU 40 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1yx5A15 ALA 41 H -0.00 0.31 -0.22 -0.55 8.40 7.94 1yx5A15 ALA 41 HA -0.00 0.02 0.49 -0.75 4.34 4.09 1yx5A15 ALA 41 HB3 -0.00 -0.02 0.25 -0.04 1.41 1.60 1yx5A15 ARG 42 H -0.00 0.81 -0.04 -0.55 8.46 8.68 1yx5A15 ARG 42 HA -0.00 0.05 0.51 -0.75 4.34 4.14 1yx5A15 ARG 42 HB2 -0.00 0.09 0.06 -0.04 1.90 2.00 1yx5A15 ARG 42 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.73 1yx5A15 ARG 42 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 1yx5A15 ARG 42 HG3 -0.00 0.13 0.05 -0.04 1.67 1.81 1yx5A15 ARG 42 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1yx5A15 ARG 42 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1yx5A15 ARG 43 H -0.00 0.31 -0.35 -0.55 8.46 7.86 1yx5A15 ARG 43 HA -0.00 0.01 0.40 -0.75 4.34 4.00 1yx5A15 ARG 43 HB2 -0.00 0.25 0.27 -0.04 1.90 2.37 1yx5A15 ARG 43 HB3 -0.00 0.06 0.21 -0.04 1.80 2.03 1yx5A15 ARG 43 HG2 -0.00 -0.05 -0.16 -0.04 1.67 1.42 1yx5A15 ARG 43 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1yx5A15 ARG 43 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1yx5A15 ARG 43 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1yx5A15 ALA 44 H -0.00 0.44 -0.33 -0.55 8.40 7.96 1yx5A15 ALA 44 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1yx5A15 ALA 44 HB3 -0.00 0.08 0.08 -0.04 1.41 1.52 1yx5A15 ALA 45 H -0.00 0.29 -0.37 -0.55 8.40 7.77 1yx5A15 ALA 45 HA -0.00 0.03 0.48 -0.75 4.34 4.09 1yx5A15 ALA 45 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1yx5A15 ALA 46 H -0.00 0.47 -0.27 -0.55 8.40 8.04 1yx5A15 ALA 46 HA -0.00 0.07 0.53 -0.75 4.34 4.18 1yx5A15 ALA 46 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 1yx5A15 ALA 47 H -0.00 0.47 -0.03 -0.55 8.40 8.29 1yx5A15 ALA 47 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1yx5A15 ALA 47 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1yx5A15 SER 48 H -0.00 0.38 -0.32 -0.55 8.46 7.97 1yx5A15 SER 48 HA -0.00 0.04 0.46 -0.75 4.49 4.24 1yx5A15 SER 48 HB2 -0.00 0.08 0.18 -0.04 3.95 4.18 1yx5A15 SER 48 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.81 1yx5A15 ALA 49 H -0.00 0.39 -0.29 -0.55 8.40 7.96 1yx5A15 ALA 49 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1yx5A15 ALA 49 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1yx5A15 ALA 50 H -0.00 0.30 -0.71 -0.55 8.40 7.44 1yx5A15 ALA 50 HA 0.00 0.08 0.56 -0.75 4.34 4.23 1yx5A15 ALA 50 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1yx5A15 GLU 51 H 0.00 0.19 -0.72 -0.55 8.60 7.52 1yx5A15 GLU 51 HA 0.00 0.14 0.77 -0.75 4.29 4.45 1yx5A15 GLU 51 HB2 0.00 0.14 0.13 -0.04 2.09 2.32 1yx5A15 GLU 51 HB3 0.00 -0.08 0.00 -0.04 1.99 1.87 1yx5A15 GLU 51 HG2 0.00 0.23 0.02 -0.04 2.34 2.55 1yx5A15 GLU 51 HG3 0.00 0.13 -0.07 -0.04 2.34 2.36 1yx5A15 ALA 52 H 0.00 0.68 0.20 -0.55 8.40 8.74 1yx5A15 ALA 52 HA 0.00 0.19 0.87 -0.75 4.34 4.64 1yx5A15 ALA 52 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1yx5A15 GLY 53 H 0.00 0.10 -0.22 -0.55 8.43 7.76 1yx5A15 GLY 53 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1yx5A15 GLY 53 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1yx5A15 ILE 54 H 0.00 0.10 -0.04 -0.55 8.25 7.77 1yx5A15 ILE 54 HA 0.00 0.20 0.48 -0.75 4.18 4.10 1yx5A15 ILE 54 HB 0.00 0.04 0.00 -0.04 1.89 1.89 1yx5A15 ILE 54 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 1yx5A15 ILE 54 HG13 0.00 -0.02 -0.05 -0.04 1.21 1.10 1yx5A15 ILE 54 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 1yx5A15 ILE 54 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 1yx5A15 ALA 55 H 0.00 0.02 -0.48 -0.55 8.40 7.39 1yx5A15 ALA 55 HA 0.00 0.21 0.80 -0.75 4.34 4.60 1yx5A15 ALA 55 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1yx5A15 THR 56 H 0.00 0.28 -0.19 -0.55 8.28 7.82 1yx5A15 THR 56 HA 0.00 0.07 0.59 -0.75 4.39 4.29 1yx5A15 THR 56 HB -0.00 0.01 -0.07 -0.04 4.32 4.23 1yx5A15 THR 56 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1yx5A15 THR 57 H 0.00 0.15 0.14 -0.55 8.28 8.03 1yx5A15 THR 57 HA 0.00 0.02 0.49 -0.75 4.39 4.14 1yx5A15 THR 57 HB 0.00 0.04 0.08 -0.04 4.32 4.40 1yx5A15 THR 57 HG23 0.00 -0.00 0.14 -0.04 1.22 1.31 1yx5A15 GLY 58 H -0.00 0.09 -0.02 -0.55 8.43 7.95 1yx5A15 GLY 58 HA2 -0.00 0.13 0.54 -0.51 4.01 4.17 1yx5A15 GLY 58 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 1yx5A15 THR 59 H -0.00 0.23 0.04 -0.55 8.28 8.00 1yx5A15 THR 59 HA -0.00 0.21 0.90 -0.75 4.39 4.75 1yx5A15 THR 59 HB -0.00 -0.05 0.12 -0.04 4.32 4.35 1yx5A15 THR 59 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 1yx5A15 GLU 60 H 0.00 0.26 -0.08 -0.55 8.60 8.23 1yx5A15 GLU 60 HA 0.00 0.17 0.74 -0.75 4.29 4.45 1yx5A15 GLU 60 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1yx5A15 GLU 60 HB3 0.00 0.02 0.16 -0.04 1.99 2.12 1yx5A15 GLU 60 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 1yx5A15 GLU 60 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 1yx5A15 ASP 61 H -0.00 0.26 -0.23 -0.55 8.40 7.89 1yx5A15 ASP 61 HA 0.00 0.17 0.60 -0.75 4.63 4.64 1yx5A15 ASP 61 HB2 -0.00 0.01 0.04 -0.04 2.71 2.71 1yx5A15 ASP 61 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1yx5A15 SER 62 H 0.00 0.13 -0.01 -0.55 8.46 8.03 1yx5A15 SER 62 HA 0.00 0.19 0.69 -0.75 4.49 4.62 1yx5A15 SER 62 HB2 0.00 0.03 0.25 -0.04 3.95 4.19 1yx5A15 SER 62 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 1yx5A15 ASP 63 H 0.00 0.52 -0.19 -0.55 8.40 8.19 1yx5A15 ASP 63 HA 0.00 0.08 0.29 -0.75 4.63 4.25 1yx5A15 ASP 63 HB2 0.00 -0.00 0.10 -0.04 2.71 2.76 1yx5A15 ASP 63 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1yx5A15 ASP 64 H 0.00 0.09 -0.33 -0.55 8.40 7.62 1yx5A15 ASP 64 HA 0.00 0.15 0.48 -0.75 4.63 4.52 1yx5A15 ASP 64 HB2 0.00 -0.02 0.03 -0.04 2.71 2.69 1yx5A15 ASP 64 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1yx5A15 ALA 65 H 0.00 0.15 -0.27 -0.55 8.40 7.73 1yx5A15 ALA 65 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1yx5A15 ALA 65 HB3 0.00 0.07 0.16 -0.04 1.41 1.60 1yx5A15 LEU 66 H 0.00 0.38 -0.19 -0.55 8.37 8.02 1yx5A15 LEU 66 HA 0.00 0.04 0.40 -0.75 4.35 4.03 1yx5A15 LEU 66 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1yx5A15 LEU 66 HB3 0.00 0.06 -0.04 -0.04 1.64 1.63 1yx5A15 LEU 66 HG 0.00 0.03 0.07 -0.04 1.64 1.71 1yx5A15 LEU 66 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1yx5A15 LEU 66 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1yx5A15 LEU 67 H 0.00 0.16 -0.57 -0.55 8.37 7.42 1yx5A15 LEU 67 HA 0.01 0.07 0.48 -0.75 4.35 4.16 1yx5A15 LEU 67 HB2 0.00 0.06 0.14 -0.04 1.64 1.80 1yx5A15 LEU 67 HB3 0.01 0.09 0.21 -0.04 1.64 1.90 1yx5A15 LEU 67 HG 0.01 -0.00 0.08 -0.04 1.64 1.68 1yx5A15 LEU 67 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1yx5A15 LEU 67 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 1yx5A15 LYS 68 H 0.01 0.58 -0.03 -0.55 8.42 8.43 1yx5A15 LYS 68 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1yx5A15 LYS 68 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 1yx5A15 LYS 68 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1yx5A15 LYS 68 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1yx5A15 LYS 68 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1yx5A15 LYS 68 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1yx5A15 LYS 68 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1yx5A15 LYS 68 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1yx5A15 LYS 68 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1yx5A15 MET 69 H 0.00 0.64 0.21 -0.55 8.47 8.78 1yx5A15 MET 69 HA -0.00 -0.01 0.39 -0.75 4.52 4.15 1yx5A15 MET 69 HB2 -0.00 0.10 0.19 -0.04 2.15 2.40 1yx5A15 MET 69 HB3 0.00 0.02 0.05 -0.04 2.03 2.06 1yx5A15 MET 69 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.59 1yx5A15 MET 69 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.56 1yx5A15 MET 69 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 1yx5A15 THR 70 H 0.01 0.32 -0.35 -0.55 8.28 7.70 1yx5A15 THR 70 HA 0.01 0.03 0.44 -0.75 4.39 4.12 1yx5A15 THR 70 HB 0.01 0.14 0.16 -0.04 4.32 4.59 1yx5A15 THR 70 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 1yx5A15 ILE 71 H 0.01 0.34 -0.33 -0.55 8.25 7.72 1yx5A15 ILE 71 HA 0.02 0.03 0.56 -0.75 4.18 4.05 1yx5A15 ILE 71 HB 0.02 0.19 0.22 -0.04 1.89 2.27 1yx5A15 ILE 71 HG12 0.02 -0.02 0.06 -0.04 1.49 1.51 1yx5A15 ILE 71 HG13 0.02 -0.07 0.16 -0.04 1.21 1.29 1yx5A15 ILE 71 HG23 0.02 0.03 0.01 -0.04 0.93 0.96 1yx5A15 ILE 71 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 1yx5A15 SER 72 H 0.02 0.34 -0.53 -0.55 8.46 7.75 1yx5A15 SER 72 HA 0.07 0.06 0.58 -0.75 4.49 4.44 1yx5A15 SER 72 HB2 0.01 0.13 0.24 -0.04 3.95 4.29 1yx5A15 SER 72 HB3 0.00 -0.07 -0.00 -0.04 3.93 3.82 1yx5A15 GLN 73 H 0.02 0.47 0.05 -0.55 8.47 8.46 1yx5A15 GLN 73 HA 0.01 0.05 0.57 -0.75 4.36 4.25 1yx5A15 GLN 73 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 1yx5A15 GLN 73 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1yx5A15 GLN 73 HG2 -0.04 -0.08 -0.03 -0.04 2.40 2.21 1yx5A15 GLN 73 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 1yx5A15 GLN 73 HE21 -0.09 -0.02 -0.01 -0.04 6.97 6.80 1yx5A15 GLN 73 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.57 1yx5A15 GLN 74 H 0.04 0.19 -0.28 -0.55 8.47 7.88 1yx5A15 GLN 74 HA 0.04 0.11 0.59 -0.75 4.36 4.35 1yx5A15 GLN 74 HB2 0.03 0.03 0.20 -0.04 2.15 2.37 1yx5A15 GLN 74 HB3 0.02 -0.04 0.01 -0.04 2.02 1.98 1yx5A15 GLN 74 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 1yx5A15 GLN 74 HG3 0.02 -0.03 0.07 -0.04 2.39 2.40 1yx5A15 GLN 74 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1yx5A15 GLN 74 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 1yx5A15 GLU 75 H 0.06 0.20 -0.25 -0.55 8.60 8.07 1yx5A15 GLU 75 HA 0.03 0.05 0.44 -0.75 4.29 4.05 1yx5A15 GLU 75 HB2 0.04 -0.03 0.21 -0.04 2.09 2.27 1yx5A15 GLU 75 HB3 0.07 0.08 0.18 -0.04 1.99 2.28 1yx5A15 GLU 75 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1yx5A15 GLU 75 HG3 0.02 -0.06 0.04 -0.04 2.34 2.31 1yx5A15 PHE 76 H 0.20 0.22 -0.34 -0.55 8.34 7.86 1yx5A15 PHE 76 HA 0.00 -0.02 0.37 -0.75 4.62 4.22 1yx5A15 PHE 76 HB2 0.00 0.21 0.20 -0.04 3.15 3.52 1yx5A15 PHE 76 HB3 0.00 -0.10 0.16 -0.04 3.06 3.08 1yx5A15 PHE 76 HD2 0.00 0.09 -0.24 -0.04 7.28 7.09 1yx5A15 PHE 76 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1yx5A15 PHE 76 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.18 1yx5A15 GLY 77 H 0.34 0.20 -0.12 -0.55 8.43 8.30 1yx5A15 GLY 77 HA2 0.14 0.03 0.36 -0.51 4.01 4.03 1yx5A15 GLY 77 HA3 0.07 0.11 0.32 -0.51 4.01 4.00 1yx5A15 ARG 78 H -0.06 0.55 0.25 -0.55 8.46 8.65 1yx5A15 ARG 78 HA 0.07 0.05 0.58 -0.75 4.34 4.28 1yx5A15 ARG 78 HB2 0.01 -0.02 -0.11 -0.04 1.90 1.73 1yx5A15 ARG 78 HB3 -0.02 -0.02 0.19 -0.04 1.80 1.91 1yx5A15 ARG 78 HG2 0.08 0.28 0.04 -0.04 1.67 2.02 1yx5A15 ARG 78 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 1yx5A15 ARG 78 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1yx5A15 ARG 78 HD3 0.06 -0.08 0.10 -0.04 3.22 3.26 1yx5A15 THR 79 H -0.74 0.14 -0.07 -0.55 8.28 7.07 1yx5A15 THR 79 HA -0.25 0.11 0.40 -0.75 4.39 3.89 1yx5A15 THR 79 HB -0.62 -0.08 0.04 -0.04 4.32 3.62 1yx5A15 THR 79 HG23 -0.15 -0.02 -0.04 -0.04 1.22 0.97 1yx5A15 GLY 80 H -0.09 0.02 -0.64 -0.55 8.43 7.18 1yx5A15 GLY 80 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 1yx5A15 GLY 80 HA3 -0.04 0.10 0.75 -0.51 4.01 4.31 1yx5A15 LEU 81 H 0.03 0.17 -0.06 -0.55 8.37 7.96 1yx5A15 LEU 81 HA 0.08 0.02 0.35 -0.75 4.35 4.05 1yx5A15 LEU 81 HB2 0.01 -0.03 -0.50 -0.04 1.64 1.08 1yx5A15 LEU 81 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 1yx5A15 LEU 81 HG 0.06 0.07 0.35 -0.04 1.64 2.08 1yx5A15 LEU 81 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1yx5A15 LEU 81 HD23 0.05 -0.03 0.03 -0.04 0.89 0.91 1yx5A15 PRO 82 HA 0.18 0.14 0.38 -0.51 4.44 4.63 1yx5A15 PRO 82 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 1yx5A15 PRO 82 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1yx5A15 PRO 82 HG2 0.08 0.03 -0.05 -0.04 2.03 2.05 1yx5A15 PRO 82 HG3 0.03 0.10 -0.01 -0.04 2.03 2.11 1yx5A15 PRO 82 HD2 0.08 0.14 0.01 -0.04 3.68 3.87 1yx5A15 PRO 82 HD3 0.03 0.03 0.02 -0.04 3.65 3.69 1yx5A15 ASP 83 H 0.09 0.03 -0.70 -0.55 8.40 7.27 1yx5A15 ASP 83 HA 0.04 0.02 0.36 -0.75 4.63 4.30 1yx5A15 ASP 83 HB2 0.04 -0.03 0.03 -0.04 2.71 2.72 1yx5A15 ASP 83 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 1yx5A15 LEU 84 H 0.01 0.41 0.38 -0.55 8.37 8.63 1yx5A15 LEU 84 HA 0.01 0.13 0.48 -0.75 4.35 4.22 1yx5A15 LEU 84 HB2 -0.05 -0.00 0.17 -0.04 1.64 1.72 1yx5A15 LEU 84 HB3 -0.06 0.00 0.04 -0.04 1.64 1.58 1yx5A15 LEU 84 HG -0.08 0.05 -0.13 -0.04 1.64 1.44 1yx5A15 LEU 84 HD13 -0.22 0.00 0.06 -0.04 0.93 0.73 1yx5A15 LEU 84 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.59 1yx5A15 SER 85 H 0.00 0.08 -0.05 -0.55 8.46 7.94 1yx5A15 SER 85 HA -0.00 0.09 0.37 -0.75 4.49 4.20 1yx5A15 SER 85 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1yx5A15 SER 85 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1yx5A15 SER 86 H 0.02 0.12 -0.82 -0.55 8.46 7.23 1yx5A15 SER 86 HA 0.01 0.18 0.74 -0.75 4.49 4.67 1yx5A15 SER 86 HB2 0.02 0.08 -0.02 -0.04 3.95 3.99 1yx5A15 SER 86 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1yx5A15 MET 87 H 0.01 0.54 -0.32 -0.55 8.47 8.16 1yx5A15 MET 87 HA 0.03 0.05 0.82 -0.75 4.52 4.66 1yx5A15 MET 87 HB2 0.02 0.22 0.24 -0.04 2.15 2.59 1yx5A15 MET 87 HB3 0.04 -0.10 -0.11 -0.04 2.03 1.82 1yx5A15 MET 87 HG2 0.06 -0.05 -0.07 -0.04 2.63 2.53 1yx5A15 MET 87 HG3 0.06 0.28 -0.01 -0.04 2.56 2.84 1yx5A15 MET 87 HE3 0.20 0.03 -0.09 -0.04 2.10 2.20 1yx5A15 THR 88 H 0.02 0.11 0.16 -0.55 8.28 8.03 1yx5A15 THR 88 HA 0.01 0.23 0.43 -0.75 4.39 4.31 1yx5A15 THR 88 HB 0.01 -0.07 0.24 -0.04 4.32 4.47 1yx5A15 THR 88 HG23 0.01 0.08 0.05 -0.04 1.22 1.31 1yx5A15 GLU 89 H 0.01 0.20 0.18 -0.55 8.60 8.45 1yx5A15 GLU 89 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1yx5A15 GLU 89 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 1yx5A15 GLU 89 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 1yx5A15 GLU 89 HG2 0.01 -0.30 0.19 -0.04 2.34 2.20 1yx5A15 GLU 89 HG3 0.01 0.07 -0.08 -0.04 2.34 2.30 1yx5A15 GLU 90 H 0.01 0.02 -0.15 -0.55 8.60 7.94 1yx5A15 GLU 90 HA 0.02 0.20 0.58 -0.75 4.29 4.33 1yx5A15 GLU 90 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 1yx5A15 GLU 90 HB3 0.01 0.10 0.02 -0.04 1.99 2.08 1yx5A15 GLU 90 HG2 0.01 0.09 -0.03 -0.04 2.34 2.37 1yx5A15 GLU 90 HG3 0.01 -0.14 0.02 -0.04 2.34 2.19 1yx5A15 GLU 91 H 0.02 -0.04 -0.16 -0.55 8.60 7.87 1yx5A15 GLU 91 HA 0.03 0.14 0.41 -0.75 4.29 4.12 1yx5A15 GLU 91 HB2 0.03 -0.26 0.24 -0.04 2.09 2.06 1yx5A15 GLU 91 HB3 0.04 0.10 0.07 -0.04 1.99 2.16 1yx5A15 GLU 91 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1yx5A15 GLU 91 HG3 0.03 0.11 0.12 -0.04 2.34 2.55 1yx5A15 GLN 92 H 0.03 0.59 -0.33 -0.55 8.47 8.22 1yx5A15 GLN 92 HA 0.08 0.05 0.39 -0.75 4.36 4.12 1yx5A15 GLN 92 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 1yx5A15 GLN 92 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.94 1yx5A15 GLN 92 HG2 0.01 -0.08 0.04 -0.04 2.40 2.32 1yx5A15 GLN 92 HG3 0.02 0.14 -0.18 -0.04 2.39 2.33 1yx5A15 GLN 92 HE21 0.00 0.30 0.14 -0.04 6.97 7.37 1yx5A15 GLN 92 HE22 -0.01 -0.12 0.01 -0.04 7.69 7.53 1yx5A15 ILE 93 H 0.03 0.13 -0.71 -0.55 8.25 7.16 1yx5A15 ILE 93 HA 0.04 -0.00 0.40 -0.75 4.18 3.86 1yx5A15 ILE 93 HB 0.02 0.08 0.42 -0.04 1.89 2.37 1yx5A15 ILE 93 HG12 0.02 -0.06 0.07 -0.04 1.49 1.48 1yx5A15 ILE 93 HG13 0.02 0.00 0.10 -0.04 1.21 1.29 1yx5A15 ILE 93 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1yx5A15 ILE 93 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1yx5A15 ALA 94 H 0.04 0.45 -0.36 -0.55 8.40 7.99 1yx5A15 ALA 94 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1yx5A15 ALA 94 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1yx5A15 TYR 95 H 0.16 0.35 -0.29 -0.55 8.29 7.96 1yx5A15 TYR 95 HA -0.00 0.05 0.46 -0.75 4.56 4.32 1yx5A15 TYR 95 HB2 0.00 0.07 0.14 -0.04 3.06 3.24 1yx5A15 TYR 95 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 1yx5A15 TYR 95 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1yx5A15 TYR 95 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1yx5A15 ALA 96 H 0.14 0.59 -0.05 -0.55 8.40 8.53 1yx5A15 ALA 96 HA 0.10 0.02 0.43 -0.75 4.34 4.13 1yx5A15 ALA 96 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1yx5A15 MET 97 H 0.05 0.72 -0.12 -0.55 8.47 8.56 1yx5A15 MET 97 HA 0.02 0.02 0.45 -0.75 4.52 4.26 1yx5A15 MET 97 HB2 0.01 0.12 0.10 -0.04 2.15 2.35 1yx5A15 MET 97 HB3 0.01 -0.04 0.03 -0.04 2.03 1.98 1yx5A15 MET 97 HG2 0.02 -0.02 0.06 -0.04 2.63 2.65 1yx5A15 MET 97 HG3 0.01 -0.05 -0.02 -0.04 2.56 2.46 1yx5A15 MET 97 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1yx5A15 GLN 98 H 0.02 0.27 -0.55 -0.55 8.47 7.66 1yx5A15 GLN 98 HA -0.03 0.03 0.41 -0.75 4.36 4.01 1yx5A15 GLN 98 HB2 -0.08 0.14 0.36 -0.04 2.15 2.53 1yx5A15 GLN 98 HB3 -0.12 -0.06 0.02 -0.04 2.02 1.82 1yx5A15 GLN 98 HG2 -0.07 -0.05 0.05 -0.04 2.40 2.29 1yx5A15 GLN 98 HG3 -0.16 -0.02 -0.02 -0.04 2.39 2.15 1yx5A15 GLN 98 HE21 -0.06 0.01 0.01 -0.04 6.97 6.88 1yx5A15 GLN 98 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.54 1yx5A15 MET 99 H 0.05 0.47 -0.09 -0.55 8.47 8.35 1yx5A15 MET 99 HA 0.02 0.04 0.45 -0.75 4.52 4.28 1yx5A15 MET 99 HB2 0.08 0.13 0.17 -0.04 2.15 2.49 1yx5A15 MET 99 HB3 0.05 -0.02 0.00 -0.04 2.03 2.02 1yx5A15 MET 99 HG2 0.06 -0.02 0.05 -0.04 2.63 2.68 1yx5A15 MET 99 HG3 0.13 0.03 0.05 -0.04 2.56 2.72 1yx5A15 MET 99 HE3 0.21 0.02 -0.01 -0.04 2.10 2.27 1yx5A15 SER 100 H 0.03 0.31 -0.37 -0.55 8.46 7.88 1yx5A15 SER 100 HA 0.01 0.03 0.44 -0.75 4.49 4.21 1yx5A15 SER 100 HB2 0.02 0.21 0.21 -0.04 3.95 4.35 1yx5A15 SER 100 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1yx5A15 LEU 101 H 0.00 0.38 -0.44 -0.55 8.37 7.77 1yx5A15 LEU 101 HA -0.00 0.08 0.56 -0.75 4.35 4.24 1yx5A15 LEU 101 HB2 -0.01 0.18 0.16 -0.04 1.64 1.93 1yx5A15 LEU 101 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.61 1yx5A15 LEU 101 HG -0.00 -0.04 -0.07 -0.04 1.64 1.48 1yx5A15 LEU 101 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1yx5A15 LEU 101 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 1yx5A15 GLN 102 H 0.00 0.26 -0.43 -0.55 8.47 7.76 1yx5A15 GLN 102 HA -0.01 0.02 0.34 -0.75 4.36 3.96 1yx5A15 GLN 102 HB2 0.01 0.30 0.19 -0.04 2.15 2.61 1yx5A15 GLN 102 HB3 0.00 -0.06 -0.03 -0.04 2.02 1.89 1yx5A15 GLN 102 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 1yx5A15 GLN 102 HG3 -0.01 0.07 0.06 -0.04 2.39 2.46 1yx5A15 GLN 102 HE21 -0.03 0.03 -0.14 -0.04 6.97 6.79 1yx5A15 GLN 102 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.56 1yx5A15 GLY 103 H 0.01 0.22 -0.69 -0.55 8.43 7.42 1yx5A15 GLY 103 HA2 0.01 0.10 0.67 -0.51 4.01 4.29 1yx5A15 GLY 103 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 1yx5A15 ALA 104 H 0.01 0.43 -0.73 -0.55 8.40 7.56 1yx5A15 ALA 104 HA 0.02 -0.03 0.55 -0.75 4.34 4.13 1yx5A15 ALA 104 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1yx5A15 GLU 105 H 0.04 -0.01 0.01 -0.55 8.60 8.10 1yx5A15 GLU 105 HA -0.04 0.25 0.82 -0.75 4.29 4.57 1yx5A15 GLU 105 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 1yx5A15 GLU 105 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 1yx5A15 GLU 105 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 1yx5A15 GLU 105 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.32 1yx5A15 PHE 106 H 0.15 -0.09 0.09 -0.55 8.34 7.93 1yx5A15 PHE 106 HA -0.00 0.28 0.90 -0.75 4.62 5.04 1yx5A15 PHE 106 HB2 -0.00 -0.03 0.06 -0.04 3.15 3.13 1yx5A15 PHE 106 HB3 -0.00 -0.09 0.07 -0.04 3.06 3.00 1yx5A15 PHE 106 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 1yx5A15 PHE 106 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.32 1yx5A15 PHE 106 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1yx5A15 GLY 107 H 0.19 -0.06 0.16 -0.55 8.43 8.17 1yx5A15 GLY 107 HA2 0.07 0.03 0.26 -0.51 4.01 3.86 1yx5A15 GLY 107 HA3 0.09 0.29 0.92 -0.51 4.01 4.80 1yx5A15 GLN 108 H 0.05 0.03 0.12 -0.55 8.47 8.12 1yx5A15 GLN 108 HA -0.01 0.21 0.92 -0.75 4.36 4.72 1yx5A15 GLN 108 HB2 -0.10 0.08 -0.12 -0.04 2.15 1.97 1yx5A15 GLN 108 HB3 -0.06 -0.02 0.19 -0.04 2.02 2.09 1yx5A15 GLN 108 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.26 1yx5A15 GLN 108 HG3 -0.04 -0.10 -0.05 -0.04 2.39 2.15 1yx5A15 GLN 108 HE21 -0.28 -0.04 -0.03 -0.04 6.97 6.57 1yx5A15 GLN 108 HE22 -0.20 0.03 -0.03 -0.04 7.69 7.45 1yx5A15 ALA 109 H -0.00 0.26 -0.01 -0.55 8.40 8.11 1yx5A15 ALA 109 HA -0.00 0.20 0.90 -0.75 4.34 4.68 1yx5A15 ALA 109 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1yx5A15 GLU 110 H -0.02 0.17 -0.18 -0.55 8.60 8.03 1yx5A15 GLU 110 HA -0.01 0.20 0.67 -0.75 4.29 4.41 1yx5A15 GLU 110 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1yx5A15 GLU 110 HB3 -0.01 0.05 0.17 -0.04 1.99 2.15 1yx5A15 GLU 110 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1yx5A15 GLU 110 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.28 1yx5A15 SER 111 H -0.01 0.00 -0.54 -0.55 8.46 7.36 1yx5A15 SER 111 HA -0.01 0.23 0.85 -0.75 4.49 4.81 1yx5A15 SER 111 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.84 1yx5A15 SER 111 HB3 -0.01 0.05 -0.08 -0.04 3.93 3.85 1yx5A15 ALA 112 H -0.00 0.02 -0.08 -0.55 8.40 7.80 1yx5A15 ALA 112 HA -0.00 0.26 0.65 -0.75 4.34 4.50 1yx5A15 ALA 112 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35