============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 9 1.040 -19.249 -17.385 6.247 -99.200 -91.000 TRP6 9 1.020 -20.815 -15.625 6.127 -99.200 -91.000 PHE 13 1.000 -10.159 -15.421 -5.993 -99.200 -91.000 HIS 29 0.900 -21.470 -8.289 7.444 -99.200 -91.000 TYR 46 0.840 -17.252 -2.137 -6.606 -99.200 -91.000 HIS 58 0.900 6.300 -6.665 -11.154 -99.200 -91.000 PHE 72 1.000 -1.286 -3.863 8.197 -99.200 -91.000 HIS 91 0.900 10.455 -3.580 4.969 -99.200 -91.000 PHE 99 1.000 -2.965 7.092 -7.891 -99.200 -91.000 PHE 116 1.000 3.663 7.033 0.055 -99.200 -91.000 TYR 119 0.840 -10.133 5.842 -2.762 -99.200 -91.000 TRP 121 1.040 -12.573 3.704 -7.658 -99.200 -91.000 TRP6 121 1.020 -13.518 1.916 -6.441 -99.200 -91.000 TYR 123 0.840 -19.670 3.807 -8.007 -99.200 -91.000 PHE 130 1.000 -14.157 7.471 2.796 -99.200 -91.000 TRP 142 1.040 -2.762 13.265 0.446 -99.200 -91.000 TRP6 142 1.020 -1.506 14.387 -1.207 -99.200 -91.000 PHE 148 1.000 11.823 3.151 10.118 -99.200 -91.000 TRP 150 1.040 18.900 9.685 1.254 -99.200 -91.000 TRP6 150 1.020 21.124 8.932 1.025 -99.200 -91.000 TRP 160 1.040 8.958 10.069 0.691 -99.200 -91.000 TRP6 160 1.020 7.200 11.642 0.729 -99.200 -91.000 TRP 172 1.040 -9.018 3.336 -11.493 -99.200 -91.000 TRP6 172 1.020 -7.420 1.954 -10.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuhA16 GLY 1 HA2 -0.06 -0.09 0.19 -0.51 4.01 3.54 2yuhA16 GLY 1 HA3 -0.09 0.03 0.16 -0.51 4.01 3.60 2yuhA16 SER 2 H -0.06 0.05 0.10 -0.55 8.46 8.00 2yuhA16 SER 2 HA -0.02 0.13 0.59 -0.75 4.49 4.43 2yuhA16 SER 2 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2yuhA16 SER 2 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2yuhA16 SER 3 H 0.01 0.10 0.13 -0.55 8.46 8.15 2yuhA16 SER 3 HA 0.06 0.17 0.62 -0.75 4.49 4.59 2yuhA16 SER 3 HB2 0.06 -0.02 0.23 -0.04 3.95 4.17 2yuhA16 SER 3 HB3 0.03 0.14 -0.12 -0.04 3.93 3.93 2yuhA16 GLY 4 H 0.02 0.08 -0.00 -0.55 8.43 7.99 2yuhA16 GLY 4 HA2 0.03 0.24 0.85 -0.51 4.01 4.62 2yuhA16 GLY 4 HA3 0.02 -0.00 0.40 -0.51 4.01 3.91 2yuhA16 SER 5 H 0.06 0.39 -0.32 -0.55 8.46 8.05 2yuhA16 SER 5 HA 0.04 0.09 0.59 -0.75 4.49 4.46 2yuhA16 SER 5 HB2 0.08 0.07 -0.05 -0.04 3.95 4.01 2yuhA16 SER 5 HB3 0.05 0.07 -0.09 -0.04 3.93 3.93 2yuhA16 SER 6 H 0.03 0.10 0.11 -0.55 8.46 8.16 2yuhA16 SER 6 HA 0.00 0.05 0.48 -0.75 4.49 4.28 2yuhA16 SER 6 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2yuhA16 SER 6 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 2yuhA16 GLY 7 H -0.04 0.23 0.29 -0.55 8.43 8.37 2yuhA16 GLY 7 HA2 -0.16 -0.00 0.31 -0.51 4.01 3.65 2yuhA16 GLY 7 HA3 -0.17 0.14 0.47 -0.51 4.01 3.93 2yuhA16 SER 8 H -0.53 0.17 0.07 -0.55 8.46 7.62 2yuhA16 SER 8 HA -0.16 0.20 0.96 -0.75 4.49 4.74 2yuhA16 SER 8 HB2 -0.19 -0.07 0.05 -0.04 3.95 3.69 2yuhA16 SER 8 HB3 -0.29 0.02 0.24 -0.04 3.93 3.86 2yuhA16 TRP 9 H 0.03 0.16 -0.03 -0.55 7.97 7.58 2yuhA16 TRP 9 HA 0.01 0.33 0.98 -0.75 4.62 5.18 2yuhA16 TRP 9 HB2 -0.01 -0.10 0.14 -0.04 3.23 3.22 2yuhA16 TRP 9 HB3 -0.01 0.06 0.03 -0.04 3.23 3.26 2yuhA16 TRP 9 HD1 -0.01 0.00 -0.14 -0.04 7.22 7.03 2yuhA16 TRP 9 HE1 0.00 -0.03 -0.09 -0.04 10.20 10.05 2yuhA16 TRP 9 HE3 0.02 0.15 0.07 -0.04 7.59 7.79 2yuhA16 TRP 9 HZ2 0.02 -0.06 -0.03 -0.04 7.44 7.33 2yuhA16 TRP 9 HZ3 0.10 0.06 -0.01 -0.04 7.13 7.24 2yuhA16 TRP 9 HH2 0.06 -0.06 -0.00 -0.04 7.19 7.14 2yuhA16 VAL 10 H 0.24 0.02 0.17 -0.55 8.24 8.12 2yuhA16 VAL 10 HA 0.09 0.10 0.56 -0.75 4.13 4.12 2yuhA16 VAL 10 HB 0.03 0.10 0.11 -0.04 2.12 2.32 2yuhA16 VAL 10 HG13 0.05 -0.00 0.06 -0.04 0.97 1.04 2yuhA16 VAL 10 HG23 0.05 -0.02 0.08 -0.04 0.95 1.03 2yuhA16 CYS 11 H 0.02 0.22 0.24 -0.55 8.50 8.44 2yuhA16 CYS 11 HA -0.08 0.22 0.82 -0.75 4.58 4.78 2yuhA16 CYS 11 HB2 0.01 -0.07 0.07 -0.04 2.97 2.95 2yuhA16 CYS 11 HB3 -0.00 -0.11 0.07 -0.04 2.97 2.88 2yuhA16 GLY 12 H -0.23 0.10 0.04 -0.55 8.43 7.79 2yuhA16 GLY 12 HA2 -0.04 0.25 0.52 -0.51 4.01 4.23 2yuhA16 GLY 12 HA3 -0.11 0.12 0.53 -0.51 4.01 4.04 2yuhA16 PHE 13 H 0.08 0.39 0.25 -0.55 8.34 8.50 2yuhA16 PHE 13 HA 0.01 0.18 0.89 -0.75 4.62 4.95 2yuhA16 PHE 13 HB2 0.01 -0.07 0.04 -0.04 3.15 3.09 2yuhA16 PHE 13 HB3 0.01 0.00 -0.05 -0.04 3.06 2.99 2yuhA16 PHE 13 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 2yuhA16 PHE 13 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 2yuhA16 PHE 13 HZ 0.01 0.01 0.01 -0.04 7.32 7.30 2yuhA16 SER 14 H 0.17 0.27 0.14 -0.55 8.46 8.50 2yuhA16 SER 14 HA 0.09 0.30 0.82 -0.75 4.49 4.95 2yuhA16 SER 14 HB2 0.05 -0.03 -0.05 -0.04 3.95 3.89 2yuhA16 SER 14 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 2yuhA16 ASN 15 H 0.05 0.31 0.31 -0.55 8.53 8.65 2yuhA16 ASN 15 HA 0.03 0.08 0.45 -0.75 4.76 4.56 2yuhA16 ASN 15 HB2 0.04 -0.08 -0.35 -0.04 2.88 2.45 2yuhA16 ASN 15 HB3 0.04 0.04 0.29 -0.04 2.79 3.11 2yuhA16 ASN 15 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 2yuhA16 ASN 15 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2yuhA16 LEU 16 H 0.04 0.14 -0.16 -0.55 8.37 7.85 2yuhA16 LEU 16 HA 0.01 0.23 0.90 -0.75 4.35 4.74 2yuhA16 LEU 16 HB2 -0.01 -0.08 -0.14 -0.04 1.64 1.37 2yuhA16 LEU 16 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 2yuhA16 LEU 16 HG 0.09 0.11 -0.47 -0.04 1.64 1.33 2yuhA16 LEU 16 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.66 2yuhA16 LEU 16 HD23 0.05 0.04 -0.08 -0.04 0.89 0.86 2yuhA16 GLU 17 H -0.01 0.25 0.10 -0.55 8.60 8.39 2yuhA16 GLU 17 HA 0.00 0.17 0.66 -0.75 4.29 4.37 2yuhA16 GLU 17 HB2 0.00 0.03 -0.29 -0.04 2.09 1.79 2yuhA16 GLU 17 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 2yuhA16 GLU 17 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 2yuhA16 GLU 17 HG3 0.00 -0.03 0.14 -0.04 2.34 2.41 2yuhA16 SER 18 H -0.00 0.38 0.02 -0.55 8.46 8.31 2yuhA16 SER 18 HA -0.00 0.25 0.46 -0.75 4.49 4.44 2yuhA16 SER 18 HB2 -0.01 0.10 -0.28 -0.04 3.95 3.71 2yuhA16 SER 18 HB3 -0.01 -0.03 0.32 -0.04 3.93 4.17 2yuhA16 GLN 19 H -0.03 -0.03 -0.16 -0.55 8.47 7.71 2yuhA16 GLN 19 HA -0.04 0.26 0.92 -0.75 4.36 4.76 2yuhA16 GLN 19 HB2 -0.10 -0.08 -0.12 -0.04 2.15 1.81 2yuhA16 GLN 19 HB3 -0.09 0.00 0.05 -0.04 2.02 1.94 2yuhA16 GLN 19 HG2 -0.03 0.25 -0.37 -0.04 2.40 2.21 2yuhA16 GLN 19 HG3 -0.04 -0.28 -0.17 -0.04 2.39 1.86 2yuhA16 GLN 19 HE21 -0.01 -0.22 0.10 -0.04 6.97 6.80 2yuhA16 GLN 19 HE22 -0.00 0.05 0.03 -0.04 7.69 7.73 2yuhA16 VAL 20 H -0.07 0.19 0.12 -0.55 8.24 7.94 2yuhA16 VAL 20 HA -0.04 0.33 1.09 -0.75 4.13 4.75 2yuhA16 VAL 20 HB -0.02 -0.03 0.16 -0.04 2.12 2.18 2yuhA16 VAL 20 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 2yuhA16 VAL 20 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 2yuhA16 LEU 21 H -0.08 0.68 0.31 -0.55 8.37 8.73 2yuhA16 LEU 21 HA -0.14 0.18 0.96 -0.75 4.35 4.60 2yuhA16 LEU 21 HB2 -0.12 -0.06 0.02 -0.04 1.64 1.44 2yuhA16 LEU 21 HB3 -0.27 0.01 0.00 -0.04 1.64 1.34 2yuhA16 LEU 21 HG -0.31 -0.06 -0.26 -0.04 1.64 0.97 2yuhA16 LEU 21 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.37 2yuhA16 LEU 21 HD23 -1.34 0.03 -0.11 -0.04 0.89 -0.57 2yuhA16 GLU 22 H 0.03 0.25 0.18 -0.55 8.60 8.52 2yuhA16 GLU 22 HA 0.09 0.13 0.91 -0.75 4.29 4.67 2yuhA16 GLU 22 HB2 0.04 -0.01 -0.07 -0.04 2.09 2.01 2yuhA16 GLU 22 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.97 2yuhA16 GLU 22 HG2 0.12 0.04 0.18 -0.04 2.34 2.64 2yuhA16 GLU 22 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.27 2yuhA16 LYS 23 H 0.14 0.51 0.30 -0.55 8.42 8.82 2yuhA16 LYS 23 HA 0.10 0.21 0.96 -0.75 4.32 4.84 2yuhA16 LYS 23 HB2 0.10 -0.09 0.01 -0.04 1.87 1.85 2yuhA16 LYS 23 HB3 0.09 0.03 0.07 -0.04 1.79 1.95 2yuhA16 LYS 23 HG2 0.15 -0.08 -0.63 -0.04 1.46 0.86 2yuhA16 LYS 23 HG3 0.12 -0.03 -0.18 -0.04 1.46 1.33 2yuhA16 LYS 23 HD2 0.09 -0.01 -0.10 -0.04 1.69 1.63 2yuhA16 LYS 23 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 2yuhA16 LYS 23 HE2 0.25 0.10 -0.07 -0.04 2.99 3.23 2yuhA16 LYS 23 HE3 0.42 -0.07 -0.13 -0.04 2.99 3.17 2yuhA16 ARG 24 H 0.08 0.15 0.23 -0.55 8.46 8.36 2yuhA16 ARG 24 HA 0.13 0.32 1.09 -0.75 4.34 5.13 2yuhA16 ARG 24 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 2yuhA16 ARG 24 HB3 0.04 -0.17 0.19 -0.04 1.80 1.83 2yuhA16 ARG 24 HG2 0.03 0.15 -0.00 -0.04 1.67 1.81 2yuhA16 ARG 24 HG3 0.01 0.05 -0.07 -0.04 1.67 1.62 2yuhA16 ARG 24 HD2 0.00 -0.03 0.06 -0.04 3.22 3.20 2yuhA16 ARG 24 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 2yuhA16 ALA 25 H 0.08 0.17 0.27 -0.55 8.40 8.38 2yuhA16 ALA 25 HA 0.08 -0.06 0.61 -0.75 4.34 4.22 2yuhA16 ALA 25 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2yuhA16 SER 26 H 0.04 0.02 -0.14 -0.55 8.46 7.83 2yuhA16 SER 26 HA 0.04 0.18 0.44 -0.75 4.49 4.39 2yuhA16 SER 26 HB2 0.00 0.10 -0.06 -0.04 3.95 3.95 2yuhA16 SER 26 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2yuhA16 GLU 27 H 0.05 -0.10 -0.34 -0.55 8.60 7.67 2yuhA16 GLU 27 HA -0.01 0.21 0.48 -0.75 4.29 4.22 2yuhA16 GLU 27 HB2 0.05 -0.28 0.20 -0.04 2.09 2.02 2yuhA16 GLU 27 HB3 0.05 0.07 -0.05 -0.04 1.99 2.01 2yuhA16 GLU 27 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 2yuhA16 GLU 27 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2yuhA16 LEU 28 H 0.11 0.14 -0.25 -0.55 8.37 7.82 2yuhA16 LEU 28 HA 0.14 0.29 0.65 -0.75 4.35 4.67 2yuhA16 LEU 28 HB2 0.10 -0.13 0.09 -0.04 1.64 1.65 2yuhA16 LEU 28 HB3 0.09 -0.12 -0.12 -0.04 1.64 1.45 2yuhA16 LEU 28 HG 0.08 0.07 -0.22 -0.04 1.64 1.53 2yuhA16 LEU 28 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.76 2yuhA16 LEU 28 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 2yuhA16 HIS 29 H 0.16 -0.01 0.10 -0.55 8.41 8.12 2yuhA16 HIS 29 HA 0.06 -0.06 0.34 -0.75 4.63 4.22 2yuhA16 HIS 29 HB2 0.15 0.03 -0.12 -0.04 3.26 3.29 2yuhA16 HIS 29 HB3 0.16 0.24 0.04 -0.04 3.20 3.60 2yuhA16 HIS 29 HD2 0.17 0.01 0.01 -0.04 6.97 7.11 2yuhA16 HIS 29 HE1 0.02 -0.03 0.00 -0.04 7.75 7.70 2yuhA16 GLN 30 H 0.12 -0.14 -0.25 -0.55 8.47 7.65 2yuhA16 GLN 30 HA 0.03 -0.02 0.24 -0.75 4.36 3.86 2yuhA16 GLN 30 HB2 0.08 -0.02 -0.43 -0.04 2.15 1.73 2yuhA16 GLN 30 HB3 -0.03 -0.04 0.18 -0.04 2.02 2.09 2yuhA16 GLN 30 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 2yuhA16 GLN 30 HG3 0.01 0.26 -0.00 -0.04 2.39 2.62 2yuhA16 GLN 30 HE21 -0.00 0.01 0.05 -0.04 6.97 6.99 2yuhA16 GLN 30 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 2yuhA16 ARG 31 H 0.02 -0.12 0.07 -0.55 8.46 7.87 2yuhA16 ARG 31 HA -0.02 0.19 0.56 -0.75 4.34 4.32 2yuhA16 ARG 31 HB2 0.06 -0.02 -0.21 -0.04 1.90 1.69 2yuhA16 ARG 31 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 2yuhA16 ARG 31 HG2 -0.06 -0.07 0.09 -0.04 1.67 1.59 2yuhA16 ARG 31 HG3 -0.02 0.31 -0.54 -0.04 1.67 1.39 2yuhA16 ARG 31 HD2 0.19 0.24 -0.12 -0.04 3.22 3.49 2yuhA16 ARG 31 HD3 0.06 -0.16 -0.14 -0.04 3.22 2.93 2yuhA16 ASP 32 H -0.01 0.25 0.15 -0.55 8.40 8.24 2yuhA16 ASP 32 HA -0.01 -0.02 0.65 -0.75 4.63 4.49 2yuhA16 ASP 32 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 2yuhA16 ASP 32 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 2yuhA16 VAL 33 H -0.01 0.39 0.30 -0.55 8.24 8.37 2yuhA16 VAL 33 HA 0.01 0.21 0.89 -0.75 4.13 4.49 2yuhA16 VAL 33 HB -0.00 -0.08 -0.00 -0.04 2.12 2.00 2yuhA16 VAL 33 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2yuhA16 VAL 33 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 2yuhA16 LEU 34 H 0.01 0.23 0.03 -0.55 8.37 8.09 2yuhA16 LEU 34 HA 0.02 0.26 0.90 -0.75 4.35 4.78 2yuhA16 LEU 34 HB2 0.02 0.05 -0.20 -0.04 1.64 1.46 2yuhA16 LEU 34 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2yuhA16 LEU 34 HG 0.03 -0.02 -0.13 -0.04 1.64 1.48 2yuhA16 LEU 34 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 2yuhA16 LEU 34 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2yuhA16 LEU 35 H 0.03 0.52 0.23 -0.55 8.37 8.61 2yuhA16 LEU 35 HA 0.07 0.18 0.89 -0.75 4.35 4.73 2yuhA16 LEU 35 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 2yuhA16 LEU 35 HB3 0.07 0.06 0.03 -0.04 1.64 1.76 2yuhA16 LEU 35 HG 0.07 0.09 -0.60 -0.04 1.64 1.17 2yuhA16 LEU 35 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 2yuhA16 LEU 35 HD23 0.17 0.03 -0.01 -0.04 0.89 1.04 2yuhA16 THR 36 H 0.06 0.30 0.18 -0.55 8.28 8.26 2yuhA16 THR 36 HA 0.04 0.38 0.90 -0.75 4.39 4.95 2yuhA16 THR 36 HB 0.03 0.01 -0.06 -0.04 4.32 4.27 2yuhA16 THR 36 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2yuhA16 GLU 37 H 0.04 0.32 0.30 -0.55 8.60 8.71 2yuhA16 GLU 37 HA 0.03 0.15 0.47 -0.75 4.29 4.19 2yuhA16 GLU 37 HB2 0.04 0.08 -0.16 -0.04 2.09 2.01 2yuhA16 GLU 37 HB3 0.03 -0.06 0.42 -0.04 1.99 2.34 2yuhA16 GLU 37 HG2 0.02 0.07 0.12 -0.04 2.34 2.51 2yuhA16 GLU 37 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.29 2yuhA16 LEU 38 H 0.04 0.21 -0.02 -0.55 8.37 8.05 2yuhA16 LEU 38 HA 0.03 0.32 0.96 -0.75 4.35 4.90 2yuhA16 LEU 38 HB2 0.04 -0.07 -0.03 -0.04 1.64 1.54 2yuhA16 LEU 38 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 2yuhA16 LEU 38 HG 0.06 0.07 -0.37 -0.04 1.64 1.36 2yuhA16 LEU 38 HD13 0.05 0.02 -0.15 -0.04 0.93 0.80 2yuhA16 LEU 38 HD23 0.04 0.03 -0.21 -0.04 0.89 0.72 2yuhA16 SER 39 H 0.02 0.41 0.20 -0.55 8.46 8.54 2yuhA16 SER 39 HA 0.06 0.26 0.90 -0.75 4.49 4.96 2yuhA16 SER 39 HB2 0.01 0.04 0.05 -0.04 3.95 4.02 2yuhA16 SER 39 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2yuhA16 ASN 40 H 0.05 0.52 0.07 -0.55 8.53 8.61 2yuhA16 ASN 40 HA 0.02 0.43 0.42 -0.75 4.76 4.89 2yuhA16 ASN 40 HB2 0.01 -0.02 -0.37 -0.04 2.88 2.46 2yuhA16 ASN 40 HB3 0.01 -0.08 0.37 -0.04 2.79 3.05 2yuhA16 ASN 40 HD21 0.00 -0.03 0.10 -0.04 7.03 7.06 2yuhA16 ASN 40 HD22 0.00 -0.01 0.06 -0.04 7.74 7.76 2yuhA16 CYS 41 H 0.02 0.02 -0.28 -0.55 8.50 7.71 2yuhA16 CYS 41 HA -0.01 0.20 0.92 -0.75 4.58 4.94 2yuhA16 CYS 41 HB2 -0.00 -0.05 -0.20 -0.04 2.97 2.68 2yuhA16 CYS 41 HB3 -0.00 -0.03 -0.11 -0.04 2.97 2.79 2yuhA16 THR 42 H -0.01 0.63 0.34 -0.55 8.28 8.69 2yuhA16 THR 42 HA 0.04 0.12 1.01 -0.75 4.39 4.80 2yuhA16 THR 42 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 2yuhA16 THR 42 HG23 0.09 0.01 -0.02 -0.04 1.22 1.26 2yuhA16 VAL 43 H 0.02 0.62 0.36 -0.55 8.24 8.69 2yuhA16 VAL 43 HA 0.00 0.40 1.04 -0.75 4.13 4.81 2yuhA16 VAL 43 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2yuhA16 VAL 43 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.76 2yuhA16 VAL 43 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 2yuhA16 ARG 44 H 0.04 0.45 0.22 -0.55 8.46 8.62 2yuhA16 ARG 44 HA -0.10 0.18 1.05 -0.75 4.34 4.73 2yuhA16 ARG 44 HB2 0.22 -0.04 0.21 -0.04 1.90 2.25 2yuhA16 ARG 44 HB3 0.24 0.03 0.04 -0.04 1.80 2.07 2yuhA16 ARG 44 HG2 0.10 0.02 -0.08 -0.04 1.67 1.67 2yuhA16 ARG 44 HG3 0.05 -0.06 -0.69 -0.04 1.67 0.94 2yuhA16 ARG 44 HD2 0.10 0.04 -0.11 -0.04 3.22 3.22 2yuhA16 ARG 44 HD3 0.19 -0.03 -0.05 -0.04 3.22 3.29 2yuhA16 LEU 45 H -0.14 0.63 0.21 -0.55 8.37 8.52 2yuhA16 LEU 45 HA 0.07 0.02 0.73 -0.75 4.35 4.42 2yuhA16 LEU 45 HB2 -0.09 -0.03 0.13 -0.04 1.64 1.61 2yuhA16 LEU 45 HB3 -0.00 -0.04 -0.09 -0.04 1.64 1.47 2yuhA16 LEU 45 HG -0.04 0.00 -0.20 -0.04 1.64 1.36 2yuhA16 LEU 45 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2yuhA16 LEU 45 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 2yuhA16 TYR 46 H 0.20 0.31 0.03 -0.55 8.29 8.28 2yuhA16 TYR 46 HA 0.11 0.16 0.94 -0.75 4.56 5.02 2yuhA16 TYR 46 HB2 0.06 0.19 0.29 -0.04 3.06 3.56 2yuhA16 TYR 46 HB3 0.06 -0.07 0.06 -0.04 2.98 2.99 2yuhA16 TYR 46 HD2 0.05 0.07 -0.07 -0.04 7.15 7.15 2yuhA16 TYR 46 HE2 -0.20 -0.01 -0.06 -0.04 6.85 6.53 2yuhA16 GLY 47 H 0.10 0.26 -0.00 -0.55 8.43 8.24 2yuhA16 GLY 47 HA2 0.09 0.05 0.31 -0.51 4.01 3.95 2yuhA16 GLY 47 HA3 0.09 0.00 0.60 -0.51 4.01 4.19 2yuhA16 ASN 48 H 0.05 0.03 -0.08 -0.55 8.53 7.98 2yuhA16 ASN 48 HA -0.02 0.12 0.26 -0.75 4.76 4.36 2yuhA16 ASN 48 HB2 0.02 -0.01 -0.42 -0.04 2.88 2.43 2yuhA16 ASN 48 HB3 0.03 -0.00 0.12 -0.04 2.79 2.89 2yuhA16 ASN 48 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.90 2yuhA16 ASN 48 HD22 -0.07 0.11 -0.14 -0.04 7.74 7.60 2yuhA16 PRO 49 HA 0.02 -0.07 0.37 -0.51 4.44 4.26 2yuhA16 PRO 49 HB2 -0.04 -0.02 -0.11 -0.04 2.28 2.07 2yuhA16 PRO 49 HB3 -0.01 0.13 0.08 -0.04 2.02 2.18 2yuhA16 PRO 49 HG2 -0.03 0.06 -0.09 -0.04 2.03 1.93 2yuhA16 PRO 49 HG3 0.01 0.02 -0.07 -0.04 2.03 1.95 2yuhA16 PRO 49 HD2 -0.04 0.24 -0.12 -0.04 3.68 3.71 2yuhA16 PRO 49 HD3 -0.00 -0.01 -0.11 -0.04 3.65 3.49 2yuhA16 ASN 50 H -0.02 0.56 0.24 -0.55 8.53 8.77 2yuhA16 ASN 50 HA -0.03 0.26 0.89 -0.75 4.76 5.12 2yuhA16 ASN 50 HB2 -0.02 -0.04 -0.34 -0.04 2.88 2.44 2yuhA16 ASN 50 HB3 -0.03 -0.01 -0.25 -0.04 2.79 2.46 2yuhA16 ASN 50 HD21 -0.03 -0.05 -0.19 -0.04 7.03 6.73 2yuhA16 ASN 50 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 2yuhA16 THR 51 H -0.04 0.17 0.05 -0.55 8.28 7.92 2yuhA16 THR 51 HA -0.14 0.16 0.76 -0.75 4.39 4.41 2yuhA16 THR 51 HB -0.03 -0.02 0.15 -0.04 4.32 4.37 2yuhA16 THR 51 HG23 -0.11 0.05 0.03 -0.04 1.22 1.15 2yuhA16 LEU 52 H -0.16 0.20 0.11 -0.55 8.37 7.97 2yuhA16 LEU 52 HA -0.06 0.07 0.60 -0.75 4.35 4.21 2yuhA16 LEU 52 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.50 2yuhA16 LEU 52 HB3 -0.13 0.01 0.06 -0.04 1.64 1.54 2yuhA16 LEU 52 HG -0.05 0.01 -0.27 -0.04 1.64 1.28 2yuhA16 LEU 52 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2yuhA16 LEU 52 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.63 2yuhA16 ARG 53 H -0.02 0.18 0.12 -0.55 8.46 8.19 2yuhA16 ARG 53 HA 0.02 0.14 0.90 -0.75 4.34 4.64 2yuhA16 ARG 53 HB2 0.05 0.10 -0.12 -0.04 1.90 1.88 2yuhA16 ARG 53 HB3 0.06 -0.07 0.15 -0.04 1.80 1.89 2yuhA16 ARG 53 HG2 0.18 0.06 -0.03 -0.04 1.67 1.84 2yuhA16 ARG 53 HG3 0.34 0.01 -0.01 -0.04 1.67 1.98 2yuhA16 ARG 53 HD2 0.09 -0.00 -0.05 -0.04 3.22 3.22 2yuhA16 ARG 53 HD3 0.10 -0.03 -0.12 -0.04 3.22 3.13 2yuhA16 LEU 54 H 0.04 0.56 0.29 -0.55 8.37 8.71 2yuhA16 LEU 54 HA 0.03 0.31 1.12 -0.75 4.35 5.06 2yuhA16 LEU 54 HB2 0.01 -0.07 -0.05 -0.04 1.64 1.49 2yuhA16 LEU 54 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 2yuhA16 LEU 54 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 2yuhA16 LEU 54 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2yuhA16 LEU 54 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 2yuhA16 THR 55 H 0.04 0.56 0.36 -0.55 8.28 8.69 2yuhA16 THR 55 HA 0.04 0.15 0.79 -0.75 4.39 4.61 2yuhA16 THR 55 HB 0.03 0.03 0.08 -0.04 4.32 4.42 2yuhA16 THR 55 HG23 0.05 -0.05 -0.17 -0.04 1.22 1.01 2yuhA16 LYS 56 H 0.03 0.46 0.29 -0.55 8.42 8.65 2yuhA16 LYS 56 HA 0.04 0.29 0.55 -0.75 4.32 4.45 2yuhA16 LYS 56 HB2 0.03 0.03 -0.10 -0.04 1.87 1.79 2yuhA16 LYS 56 HB3 0.04 -0.07 0.43 -0.04 1.79 2.15 2yuhA16 LYS 56 HG2 0.03 0.08 0.16 -0.04 1.46 1.68 2yuhA16 LYS 56 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.42 2yuhA16 LYS 56 HD2 0.03 0.01 0.13 -0.04 1.69 1.83 2yuhA16 LYS 56 HD3 0.02 0.02 0.07 -0.04 1.68 1.76 2yuhA16 LYS 56 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 2yuhA16 LYS 56 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 2yuhA16 ALA 57 H 0.03 0.07 -0.12 -0.55 8.40 7.84 2yuhA16 ALA 57 HA 0.06 0.27 0.93 -0.75 4.34 4.84 2yuhA16 ALA 57 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 2yuhA16 HIS 58 H 0.10 0.39 0.20 -0.55 8.41 8.55 2yuhA16 HIS 58 HA 0.01 0.37 0.87 -0.75 4.63 5.13 2yuhA16 HIS 58 HB2 0.01 0.00 -0.14 -0.04 3.26 3.09 2yuhA16 HIS 58 HB3 0.01 -0.05 0.14 -0.04 3.20 3.25 2yuhA16 HIS 58 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2yuhA16 HIS 58 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.63 2yuhA16 SER 59 H -0.05 0.41 -0.03 -0.55 8.46 8.25 2yuhA16 SER 59 HA 0.02 0.32 0.52 -0.75 4.49 4.59 2yuhA16 SER 59 HB2 0.09 0.01 0.20 -0.04 3.95 4.21 2yuhA16 SER 59 HB3 0.05 0.00 0.26 -0.04 3.93 4.20 2yuhA16 CYS 60 H 0.02 -0.00 -0.30 -0.55 8.50 7.68 2yuhA16 CYS 60 HA 0.03 0.22 0.85 -0.75 4.58 4.93 2yuhA16 CYS 60 HB2 0.03 -0.09 -0.12 -0.04 2.97 2.75 2yuhA16 CYS 60 HB3 0.03 0.20 -0.01 -0.04 2.97 3.15 2yuhA16 LYS 61 H 0.05 0.53 0.24 -0.55 8.42 8.68 2yuhA16 LYS 61 HA 0.13 0.24 1.01 -0.75 4.32 4.94 2yuhA16 LYS 61 HB2 0.13 -0.03 0.14 -0.04 1.87 2.07 2yuhA16 LYS 61 HB3 0.34 0.03 -0.01 -0.04 1.79 2.11 2yuhA16 LYS 61 HG2 0.18 0.05 -0.03 -0.04 1.46 1.62 2yuhA16 LYS 61 HG3 0.05 -0.03 -0.34 -0.04 1.46 1.10 2yuhA16 LYS 61 HD2 0.09 -0.02 -0.05 -0.04 1.69 1.67 2yuhA16 LYS 61 HD3 0.11 0.03 -0.04 -0.04 1.68 1.73 2yuhA16 LYS 61 HE2 -0.12 0.06 -0.07 -0.04 2.99 2.82 2yuhA16 LYS 61 HE3 -0.19 -0.02 -0.11 -0.04 2.99 2.63 2yuhA16 LEU 62 H 0.05 0.45 0.19 -0.55 8.37 8.53 2yuhA16 LEU 62 HA -0.07 0.22 1.01 -0.75 4.35 4.76 2yuhA16 LEU 62 HB2 -0.01 -0.03 -0.16 -0.04 1.64 1.40 2yuhA16 LEU 62 HB3 -0.06 -0.09 0.11 -0.04 1.64 1.56 2yuhA16 LEU 62 HG -0.09 0.01 -0.22 -0.04 1.64 1.30 2yuhA16 LEU 62 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2yuhA16 LEU 62 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 2yuhA16 LEU 63 H -0.24 0.48 0.20 -0.55 8.37 8.26 2yuhA16 LEU 63 HA -0.80 0.33 1.12 -0.75 4.35 4.25 2yuhA16 LEU 63 HB2 -0.52 -0.03 0.29 -0.04 1.64 1.34 2yuhA16 LEU 63 HB3 -1.72 0.02 0.07 -0.04 1.64 -0.03 2yuhA16 LEU 63 HG -0.97 -0.06 -0.29 -0.04 1.64 0.28 2yuhA16 LEU 63 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.42 2yuhA16 LEU 63 HD23 -2.83 0.01 0.02 -0.04 0.89 -1.94 2yuhA16 CYS 64 H -0.42 0.62 0.29 -0.55 8.50 8.44 2yuhA16 CYS 64 HA -0.22 0.35 0.99 -0.75 4.58 4.95 2yuhA16 CYS 64 HB2 -0.13 -0.10 -0.17 -0.04 2.97 2.52 2yuhA16 CYS 64 HB3 -0.14 0.03 -0.04 -0.04 2.97 2.78 2yuhA16 GLY 65 H -0.05 0.04 0.02 -0.55 8.43 7.89 2yuhA16 GLY 65 HA2 0.07 0.09 0.45 -0.51 4.01 4.11 2yuhA16 GLY 65 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 2yuhA16 PRO 66 HA -0.34 0.03 0.40 -0.51 4.44 4.02 2yuhA16 PRO 66 HB2 -0.54 0.16 -0.01 -0.04 2.28 1.85 2yuhA16 PRO 66 HB3 -1.03 -0.07 0.05 -0.04 2.02 0.93 2yuhA16 PRO 66 HG2 -0.35 0.12 -0.04 -0.04 2.03 1.71 2yuhA16 PRO 66 HG3 -1.21 -0.01 -0.01 -0.04 2.03 0.76 2yuhA16 PRO 66 HD2 -0.08 0.08 0.17 -0.04 3.68 3.81 2yuhA16 PRO 66 HD3 -0.20 0.09 0.16 -0.04 3.65 3.66 2yuhA16 VAL 67 H -0.18 0.36 0.18 -0.55 8.24 8.05 2yuhA16 VAL 67 HA -0.10 -0.02 0.15 -0.75 4.13 3.40 2yuhA16 VAL 67 HB -0.13 -0.01 -0.07 -0.04 2.12 1.87 2yuhA16 VAL 67 HG13 -0.13 0.04 -0.34 -0.04 0.97 0.50 2yuhA16 VAL 67 HG23 -0.12 -0.06 -0.22 -0.04 0.95 0.51 2yuhA16 SER 68 H -0.08 0.10 -0.10 -0.55 8.46 7.84 2yuhA16 SER 68 HA -0.06 0.15 0.44 -0.75 4.49 4.26 2yuhA16 SER 68 HB2 -0.04 0.20 0.26 -0.04 3.95 4.33 2yuhA16 SER 68 HB3 -0.05 0.03 0.34 -0.04 3.93 4.21 2yuhA16 THR 69 H -0.08 0.20 0.03 -0.55 8.28 7.88 2yuhA16 THR 69 HA -0.04 0.22 0.90 -0.75 4.39 4.72 2yuhA16 THR 69 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2yuhA16 THR 69 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.17 2yuhA16 SER 70 H -0.15 0.25 0.23 -0.55 8.46 8.24 2yuhA16 SER 70 HA -0.12 0.02 0.52 -0.75 4.49 4.15 2yuhA16 SER 70 HB2 -0.10 0.24 0.20 -0.04 3.95 4.26 2yuhA16 SER 70 HB3 -0.02 -0.24 0.22 -0.04 3.93 3.85 2yuhA16 VAL 71 H -0.18 0.33 0.25 -0.55 8.24 8.09 2yuhA16 VAL 71 HA -0.49 0.39 1.04 -0.75 4.13 4.32 2yuhA16 VAL 71 HB -0.09 -0.01 -0.06 -0.04 2.12 1.92 2yuhA16 VAL 71 HG13 -0.09 0.03 -0.15 -0.04 0.97 0.73 2yuhA16 VAL 71 HG23 -0.14 0.01 -0.28 -0.04 0.95 0.50 2yuhA16 PHE 72 H -0.17 0.39 0.28 -0.55 8.34 8.29 2yuhA16 PHE 72 HA 0.02 0.14 1.07 -0.75 4.62 5.10 2yuhA16 PHE 72 HB2 0.01 -0.03 0.07 -0.04 3.15 3.16 2yuhA16 PHE 72 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 2yuhA16 PHE 72 HD2 0.01 0.04 -0.03 -0.04 7.28 7.25 2yuhA16 PHE 72 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.20 2yuhA16 PHE 72 HZ -0.00 -0.01 -0.12 -0.04 7.32 7.14 2yuhA16 LEU 73 H 0.18 0.88 0.44 -0.55 8.37 9.32 2yuhA16 LEU 73 HA 0.08 0.47 1.12 -0.75 4.35 5.26 2yuhA16 LEU 73 HB2 0.06 -0.04 -0.11 -0.04 1.64 1.51 2yuhA16 LEU 73 HB3 0.07 -0.07 0.11 -0.04 1.64 1.70 2yuhA16 LEU 73 HG 0.04 -0.06 0.02 -0.04 1.64 1.60 2yuhA16 LEU 73 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 2yuhA16 LEU 73 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.72 2yuhA16 GLU 74 H 0.05 0.41 0.33 -0.55 8.60 8.85 2yuhA16 GLU 74 HA 0.08 0.22 0.72 -0.75 4.29 4.54 2yuhA16 GLU 74 HB2 0.05 0.12 -0.23 -0.04 2.09 1.99 2yuhA16 GLU 74 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.90 2yuhA16 GLU 74 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2yuhA16 GLU 74 HG3 0.04 0.11 0.09 -0.04 2.34 2.54 2yuhA16 ASP 75 H 0.05 0.57 0.27 -0.55 8.40 8.75 2yuhA16 ASP 75 HA 0.04 0.22 0.44 -0.75 4.63 4.57 2yuhA16 ASP 75 HB2 0.02 0.07 -0.21 -0.04 2.71 2.56 2yuhA16 ASP 75 HB3 0.03 -0.04 0.41 -0.04 2.70 3.06 2yuhA16 CYS 76 H 0.02 0.12 -0.11 -0.55 8.50 7.99 2yuhA16 CYS 76 HA -0.01 0.30 1.05 -0.75 4.58 5.17 2yuhA16 CYS 76 HB2 0.00 -0.06 0.00 -0.04 2.97 2.87 2yuhA16 CYS 76 HB3 -0.03 0.00 -0.08 -0.04 2.97 2.83 2yuhA16 SER 77 H -0.16 0.66 0.32 -0.55 8.46 8.73 2yuhA16 SER 77 HA -0.14 0.20 0.88 -0.75 4.49 4.67 2yuhA16 SER 77 HB2 -0.34 -0.01 0.08 -0.04 3.95 3.64 2yuhA16 SER 77 HB3 -0.11 0.08 0.10 -0.04 3.93 3.96 2yuhA16 ASP 78 H -0.15 0.36 -0.04 -0.55 8.40 8.02 2yuhA16 ASP 78 HA -0.09 0.36 0.56 -0.75 4.63 4.70 2yuhA16 ASP 78 HB2 -0.44 0.11 0.13 -0.04 2.71 2.47 2yuhA16 ASP 78 HB3 -0.03 -0.02 0.31 -0.04 2.70 2.92 2yuhA16 CYS 79 H -0.10 0.02 -0.12 -0.55 8.50 7.74 2yuhA16 CYS 79 HA -0.03 0.16 0.90 -0.75 4.58 4.86 2yuhA16 CYS 79 HB2 -0.07 0.03 -0.23 -0.04 2.97 2.66 2yuhA16 CYS 79 HB3 -0.02 0.03 -0.14 -0.04 2.97 2.80 2yuhA16 VAL 80 H 0.03 0.41 0.11 -0.55 8.24 8.24 2yuhA16 VAL 80 HA 0.08 0.29 0.79 -0.75 4.13 4.55 2yuhA16 VAL 80 HB 0.06 -0.02 0.14 -0.04 2.12 2.27 2yuhA16 VAL 80 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.89 2yuhA16 VAL 80 HG23 -0.04 0.03 -0.29 -0.04 0.95 0.61 2yuhA16 LEU 81 H 0.07 0.54 0.17 -0.55 8.37 8.60 2yuhA16 LEU 81 HA 0.03 0.10 0.77 -0.75 4.35 4.50 2yuhA16 LEU 81 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 2yuhA16 LEU 81 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 2yuhA16 LEU 81 HG 0.01 0.01 -0.28 -0.04 1.64 1.33 2yuhA16 LEU 81 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2yuhA16 LEU 81 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.70 2yuhA16 ALA 82 H -0.07 0.41 0.23 -0.55 8.40 8.42 2yuhA16 ALA 82 HA 0.11 0.27 0.88 -0.75 4.34 4.85 2yuhA16 ALA 82 HB3 -0.33 -0.01 0.10 -0.04 1.41 1.13 2yuhA16 VAL 83 H 0.10 0.24 -0.02 -0.55 8.24 8.02 2yuhA16 VAL 83 HA -0.04 0.24 0.56 -0.75 4.13 4.13 2yuhA16 VAL 83 HB -0.12 0.03 -0.14 -0.04 2.12 1.84 2yuhA16 VAL 83 HG13 -0.06 -0.05 -0.21 -0.04 0.97 0.62 2yuhA16 VAL 83 HG23 -0.14 -0.04 -0.19 -0.04 0.95 0.55 2yuhA16 ALA 84 H -0.41 0.21 -0.00 -0.55 8.40 7.64 2yuhA16 ALA 84 HA -0.12 -0.20 0.52 -0.75 4.34 3.78 2yuhA16 ALA 84 HB3 -0.31 0.03 0.07 -0.04 1.41 1.15 2yuhA16 CYS 85 H -0.03 0.26 0.07 -0.55 8.50 8.26 2yuhA16 CYS 85 HA -0.09 0.19 0.42 -0.75 4.58 4.34 2yuhA16 CYS 85 HB2 -0.06 -0.02 0.06 -0.04 2.97 2.91 2yuhA16 CYS 85 HB3 -0.10 0.10 -0.14 -0.04 2.97 2.79 2yuhA16 GLN 86 H -0.04 0.47 0.20 -0.55 8.47 8.55 2yuhA16 GLN 86 HA 0.02 -0.18 0.57 -0.75 4.36 4.01 2yuhA16 GLN 86 HB2 -0.01 0.31 0.29 -0.04 2.15 2.70 2yuhA16 GLN 86 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2yuhA16 GLN 86 HG2 0.02 -0.16 0.15 -0.04 2.40 2.36 2yuhA16 GLN 86 HG3 -0.00 0.08 0.12 -0.04 2.39 2.55 2yuhA16 GLN 86 HE21 -0.01 0.13 0.12 -0.04 6.97 7.17 2yuhA16 GLN 86 HE22 0.00 -0.01 0.06 -0.04 7.69 7.70 2yuhA16 GLN 87 H 0.01 0.19 0.06 -0.55 8.47 8.18 2yuhA16 GLN 87 HA 0.04 0.42 1.09 -0.75 4.36 5.15 2yuhA16 GLN 87 HB2 0.06 -0.05 0.03 -0.04 2.15 2.15 2yuhA16 GLN 87 HB3 0.10 0.01 -0.09 -0.04 2.02 2.00 2yuhA16 GLN 87 HG2 0.03 0.21 0.18 -0.04 2.40 2.78 2yuhA16 GLN 87 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 2yuhA16 GLN 87 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.89 2yuhA16 GLN 87 HE22 0.03 -0.01 -0.09 -0.04 7.69 7.58 2yuhA16 LEU 88 H 0.06 0.36 0.34 -0.55 8.37 8.58 2yuhA16 LEU 88 HA 0.11 0.29 1.04 -0.75 4.35 5.03 2yuhA16 LEU 88 HB2 0.09 0.02 -0.14 -0.04 1.64 1.57 2yuhA16 LEU 88 HB3 0.12 -0.04 0.09 -0.04 1.64 1.76 2yuhA16 LEU 88 HG 0.14 0.04 -0.33 -0.04 1.64 1.44 2yuhA16 LEU 88 HD13 0.07 0.01 -0.14 -0.04 0.93 0.82 2yuhA16 LEU 88 HD23 0.25 -0.01 -0.16 -0.04 0.89 0.93 2yuhA16 ARG 89 H 0.24 0.40 0.29 -0.55 8.46 8.84 2yuhA16 ARG 89 HA 0.10 0.22 1.10 -0.75 4.34 5.00 2yuhA16 ARG 89 HB2 0.28 0.04 0.11 -0.04 1.90 2.29 2yuhA16 ARG 89 HB3 0.05 -0.00 0.02 -0.04 1.80 1.83 2yuhA16 ARG 89 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2yuhA16 ARG 89 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 2yuhA16 ARG 89 HD2 -0.09 -0.01 -0.06 -0.04 3.22 3.02 2yuhA16 ARG 89 HD3 -0.25 -0.01 -0.06 -0.04 3.22 2.86 2yuhA16 ILE 90 H 0.08 0.46 0.30 -0.55 8.25 8.54 2yuhA16 ILE 90 HA 0.10 0.39 1.07 -0.75 4.18 4.99 2yuhA16 ILE 90 HB 0.09 -0.05 0.08 -0.04 1.89 1.98 2yuhA16 ILE 90 HG12 0.07 0.01 -0.18 -0.04 1.49 1.36 2yuhA16 ILE 90 HG13 0.14 -0.05 -0.47 -0.04 1.21 0.79 2yuhA16 ILE 90 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.86 2yuhA16 ILE 90 HD13 0.15 -0.00 -0.14 -0.04 0.88 0.84 2yuhA16 HIS 91 H 0.11 0.23 0.17 -0.55 8.41 8.38 2yuhA16 HIS 91 HA 0.02 0.26 0.71 -0.75 4.63 4.87 2yuhA16 HIS 91 HB2 -0.02 0.06 -0.31 -0.04 3.26 2.96 2yuhA16 HIS 91 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 2yuhA16 HIS 91 HD2 -0.09 0.00 -0.00 -0.04 6.97 6.84 2yuhA16 HIS 91 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 2yuhA16 SER 92 H 0.18 0.49 0.18 -0.55 8.46 8.76 2yuhA16 SER 92 HA 0.12 0.24 0.42 -0.75 4.49 4.52 2yuhA16 SER 92 HB2 0.09 -0.06 0.19 -0.04 3.95 4.13 2yuhA16 SER 92 HB3 0.07 0.03 0.28 -0.04 3.93 4.27 2yuhA16 THR 93 H 0.06 0.03 -0.23 -0.55 8.28 7.59 2yuhA16 THR 93 HA 0.02 0.39 1.00 -0.75 4.39 5.04 2yuhA16 THR 93 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 2yuhA16 THR 93 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 2yuhA16 LYS 94 H -0.02 0.48 0.31 -0.55 8.42 8.64 2yuhA16 LYS 94 HA 0.00 0.18 0.61 -0.75 4.32 4.36 2yuhA16 LYS 94 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 2yuhA16 LYS 94 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 2yuhA16 LYS 94 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.25 2yuhA16 LYS 94 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2yuhA16 LYS 94 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 2yuhA16 LYS 94 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 2yuhA16 LYS 94 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2yuhA16 LYS 94 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.94 2yuhA16 ASP 95 H -0.01 0.44 0.19 -0.55 8.40 8.47 2yuhA16 ASP 95 HA -0.03 0.16 0.41 -0.75 4.63 4.42 2yuhA16 ASP 95 HB2 -0.03 0.10 -0.27 -0.04 2.71 2.47 2yuhA16 ASP 95 HB3 -0.03 -0.05 0.35 -0.04 2.70 2.93 2yuhA16 THR 96 H -0.05 0.13 -0.24 -0.55 8.28 7.57 2yuhA16 THR 96 HA -0.06 0.13 1.04 -0.75 4.39 4.75 2yuhA16 THR 96 HB -0.07 -0.02 -0.06 -0.04 4.32 4.13 2yuhA16 THR 96 HG23 -0.05 0.08 -0.21 -0.04 1.22 1.01 2yuhA16 ARG 97 H -0.02 0.67 0.31 -0.55 8.46 8.86 2yuhA16 ARG 97 HA -0.09 0.05 0.65 -0.75 4.34 4.19 2yuhA16 ARG 97 HB2 0.12 0.01 0.15 -0.04 1.90 2.14 2yuhA16 ARG 97 HB3 0.23 -0.01 0.03 -0.04 1.80 2.02 2yuhA16 ARG 97 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 2yuhA16 ARG 97 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 2yuhA16 ARG 97 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2yuhA16 ARG 97 HD3 0.12 0.01 -0.05 -0.04 3.22 3.26 2yuhA16 ILE 98 H -0.25 0.17 0.10 -0.55 8.25 7.72 2yuhA16 ILE 98 HA 0.08 0.25 0.80 -0.75 4.18 4.55 2yuhA16 ILE 98 HB -0.24 0.13 0.17 -0.04 1.89 1.91 2yuhA16 ILE 98 HG12 -0.05 0.03 -0.25 -0.04 1.49 1.18 2yuhA16 ILE 98 HG13 -0.18 0.01 -0.69 -0.04 1.21 0.30 2yuhA16 ILE 98 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2yuhA16 ILE 98 HD13 -0.16 -0.03 -0.13 -0.04 0.88 0.52 2yuhA16 PHE 99 H 0.32 0.79 0.28 -0.55 8.34 9.17 2yuhA16 PHE 99 HA -0.01 0.43 1.05 -0.75 4.62 5.34 2yuhA16 PHE 99 HB2 0.03 -0.05 0.24 -0.04 3.15 3.33 2yuhA16 PHE 99 HB3 -0.03 0.04 0.19 -0.04 3.06 3.23 2yuhA16 PHE 99 HD2 -0.01 0.07 -0.13 -0.04 7.28 7.17 2yuhA16 PHE 99 HE2 -0.05 -0.03 -0.08 -0.04 7.38 7.18 2yuhA16 PHE 99 HZ -0.06 0.03 -0.06 -0.04 7.32 7.19 2yuhA16 LEU 100 H 0.07 0.50 0.09 -0.55 8.37 8.48 2yuhA16 LEU 100 HA 0.32 0.08 0.51 -0.75 4.35 4.50 2yuhA16 LEU 100 HB2 0.06 -0.00 -0.01 -0.04 1.64 1.65 2yuhA16 LEU 100 HB3 0.11 -0.03 -0.31 -0.04 1.64 1.36 2yuhA16 LEU 100 HG 0.14 -0.06 -0.41 -0.04 1.64 1.27 2yuhA16 LEU 100 HD13 0.09 0.01 -0.19 -0.04 0.93 0.81 2yuhA16 LEU 100 HD23 0.14 0.01 -0.24 -0.04 0.89 0.75 2yuhA16 GLN 101 H 0.06 0.14 0.00 -0.55 8.47 8.12 2yuhA16 GLN 101 HA 0.19 0.15 0.85 -0.75 4.36 4.80 2yuhA16 GLN 101 HB2 0.17 -0.02 -0.10 -0.04 2.15 2.16 2yuhA16 GLN 101 HB3 0.14 -0.00 0.15 -0.04 2.02 2.26 2yuhA16 GLN 101 HG2 0.24 0.00 -0.13 -0.04 2.40 2.47 2yuhA16 GLN 101 HG3 0.21 0.02 0.01 -0.04 2.39 2.59 2yuhA16 GLN 101 HE21 0.16 -0.18 -0.06 -0.04 6.97 6.85 2yuhA16 GLN 101 HE22 0.15 0.24 0.15 -0.04 7.69 8.19 2yuhA16 VAL 102 H 0.23 0.14 -0.07 -0.55 8.24 7.99 2yuhA16 VAL 102 HA 0.07 0.41 0.83 -0.75 4.13 4.69 2yuhA16 VAL 102 HB 0.05 0.10 -0.05 -0.04 2.12 2.19 2yuhA16 VAL 102 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.74 2yuhA16 VAL 102 HG23 0.12 -0.07 -0.25 -0.04 0.95 0.70 2yuhA16 THR 103 H 0.05 0.21 0.28 -0.55 8.28 8.28 2yuhA16 THR 103 HA 0.06 0.04 0.68 -0.75 4.39 4.42 2yuhA16 THR 103 HB 0.04 0.02 0.06 -0.04 4.32 4.40 2yuhA16 THR 103 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.22 2yuhA16 SER 104 H 0.03 0.17 0.22 -0.55 8.46 8.33 2yuhA16 SER 104 HA 0.01 0.13 0.68 -0.75 4.49 4.55 2yuhA16 SER 104 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2yuhA16 SER 104 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2yuhA16 ARG 105 H 0.01 0.32 0.28 -0.55 8.46 8.52 2yuhA16 ARG 105 HA -0.05 0.20 0.40 -0.75 4.34 4.14 2yuhA16 ARG 105 HB2 -0.07 0.01 0.08 -0.04 1.90 1.88 2yuhA16 ARG 105 HB3 -0.04 0.25 0.00 -0.04 1.80 1.98 2yuhA16 ARG 105 HG2 -0.01 -0.03 -0.29 -0.04 1.67 1.29 2yuhA16 ARG 105 HG3 -0.01 -0.06 -0.27 -0.04 1.67 1.29 2yuhA16 ARG 105 HD2 -0.04 0.06 -0.18 -0.04 3.22 3.02 2yuhA16 ARG 105 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.04 2yuhA16 ALA 106 H -0.13 0.42 0.25 -0.55 8.40 8.40 2yuhA16 ALA 106 HA -0.01 0.06 1.13 -0.75 4.34 4.77 2yuhA16 ALA 106 HB3 -0.14 0.02 0.01 -0.04 1.41 1.26 2yuhA16 ILE 107 H 0.03 0.84 0.45 -0.55 8.25 9.01 2yuhA16 ILE 107 HA -0.01 0.09 1.08 -0.75 4.18 4.59 2yuhA16 ILE 107 HB 0.04 -0.03 0.12 -0.04 1.89 1.97 2yuhA16 ILE 107 HG12 0.04 0.05 -0.14 -0.04 1.49 1.39 2yuhA16 ILE 107 HG13 0.02 -0.08 -0.34 -0.04 1.21 0.77 2yuhA16 ILE 107 HG23 0.12 0.02 0.02 -0.04 0.93 1.05 2yuhA16 ILE 107 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 2yuhA16 VAL 108 H 0.10 0.45 0.29 -0.55 8.24 8.53 2yuhA16 VAL 108 HA 0.03 0.19 0.83 -0.75 4.13 4.43 2yuhA16 VAL 108 HB 0.08 -0.09 -0.09 -0.04 2.12 1.97 2yuhA16 VAL 108 HG13 0.17 0.05 -0.20 -0.04 0.97 0.95 2yuhA16 VAL 108 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 2yuhA16 GLU 109 H -0.17 0.43 0.18 -0.55 8.60 8.50 2yuhA16 GLU 109 HA -0.03 0.13 0.94 -0.75 4.29 4.57 2yuhA16 GLU 109 HB2 -0.71 0.06 0.15 -0.04 2.09 1.55 2yuhA16 GLU 109 HB3 -0.78 0.02 0.05 -0.04 1.99 1.24 2yuhA16 GLU 109 HG2 -0.71 0.02 0.09 -0.04 2.34 1.70 2yuhA16 GLU 109 HG3 -0.42 0.13 -0.25 -0.04 2.34 1.77 2yuhA16 ASP 110 H -0.00 0.28 0.12 -0.55 8.40 8.25 2yuhA16 ASP 110 HA 0.05 0.09 0.36 -0.75 4.63 4.37 2yuhA16 ASP 110 HB2 0.03 -0.01 -0.26 -0.04 2.71 2.44 2yuhA16 ASP 110 HB3 0.12 -0.07 0.35 -0.04 2.70 3.05 2yuhA16 CYS 111 H 0.04 -0.01 -0.31 -0.55 8.50 7.67 2yuhA16 CYS 111 HA 0.05 0.26 0.85 -0.75 4.58 4.99 2yuhA16 CYS 111 HB2 0.10 -0.04 -0.12 -0.04 2.97 2.87 2yuhA16 CYS 111 HB3 0.08 0.10 0.01 -0.04 2.97 3.12 2yuhA16 SER 112 H 0.06 0.53 0.25 -0.55 8.46 8.75 2yuhA16 SER 112 HA 0.08 0.06 0.74 -0.75 4.49 4.62 2yuhA16 SER 112 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 2yuhA16 SER 112 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2yuhA16 GLY 113 H 0.07 0.32 0.15 -0.55 8.43 8.42 2yuhA16 GLY 113 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 2yuhA16 GLY 113 HA3 0.01 0.02 0.58 -0.51 4.01 4.10 2yuhA16 ILE 114 H 0.14 0.35 0.11 -0.55 8.25 8.31 2yuhA16 ILE 114 HA -0.05 0.05 0.56 -0.75 4.18 3.99 2yuhA16 ILE 114 HB 0.21 -0.03 -0.04 -0.04 1.89 1.99 2yuhA16 ILE 114 HG12 0.12 0.06 -0.10 -0.04 1.49 1.54 2yuhA16 ILE 114 HG13 0.11 -0.04 -0.11 -0.04 1.21 1.12 2yuhA16 ILE 114 HG23 -0.46 0.04 -0.07 -0.04 0.93 0.40 2yuhA16 ILE 114 HD13 0.00 0.01 -0.27 -0.04 0.88 0.58 2yuhA16 GLN 115 H -0.25 0.32 0.22 -0.55 8.47 8.21 2yuhA16 GLN 115 HA -0.01 0.47 1.05 -0.75 4.36 5.11 2yuhA16 GLN 115 HB2 -0.10 0.03 -0.07 -0.04 2.15 1.97 2yuhA16 GLN 115 HB3 -0.21 -0.22 0.16 -0.04 2.02 1.71 2yuhA16 GLN 115 HG2 -0.05 0.10 0.10 -0.04 2.40 2.51 2yuhA16 GLN 115 HG3 -0.06 0.00 -0.07 -0.04 2.39 2.23 2yuhA16 GLN 115 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2yuhA16 GLN 115 HE22 -0.31 0.06 -0.07 -0.04 7.69 7.34 2yuhA16 PHE 116 H 0.16 0.26 0.11 -0.55 8.34 8.32 2yuhA16 PHE 116 HA -0.03 0.25 1.00 -0.75 4.62 5.08 2yuhA16 PHE 116 HB2 0.38 -0.04 0.01 -0.04 3.15 3.47 2yuhA16 PHE 116 HB3 0.26 0.11 0.00 -0.04 3.06 3.40 2yuhA16 PHE 116 HD2 0.26 0.01 -0.21 -0.04 7.28 7.29 2yuhA16 PHE 116 HE2 -0.01 -0.05 -0.21 -0.04 7.38 7.07 2yuhA16 PHE 116 HZ -0.07 -0.04 -0.22 -0.04 7.32 6.96 2yuhA16 ALA 117 H -0.31 0.56 0.30 -0.55 8.40 8.40 2yuhA16 ALA 117 HA -0.46 0.19 0.99 -0.75 4.34 4.30 2yuhA16 ALA 117 HB3 -0.69 -0.03 0.03 -0.04 1.41 0.69 2yuhA16 PRO 118 HA -0.67 0.11 0.37 -0.51 4.44 3.74 2yuhA16 PRO 118 HB2 -0.14 0.04 -0.14 -0.04 2.28 2.00 2yuhA16 PRO 118 HB3 -0.25 -0.02 0.09 -0.04 2.02 1.80 2yuhA16 PRO 118 HG2 -0.30 0.03 0.03 -0.04 2.03 1.75 2yuhA16 PRO 118 HG3 -1.38 0.02 0.07 -0.04 2.03 0.70 2yuhA16 PRO 118 HD2 -0.39 0.11 0.15 -0.04 3.68 3.51 2yuhA16 PRO 118 HD3 -1.35 0.18 0.22 -0.04 3.65 2.66 2yuhA16 TYR 119 H 0.10 0.07 -0.03 -0.55 8.29 7.88 2yuhA16 TYR 119 HA 0.11 0.17 0.29 -0.75 4.56 4.38 2yuhA16 TYR 119 HB2 0.09 -0.13 -0.26 -0.04 3.06 2.73 2yuhA16 TYR 119 HB3 0.11 -0.02 0.01 -0.04 2.98 3.04 2yuhA16 TYR 119 HD2 0.11 0.10 -0.12 -0.04 7.15 7.20 2yuhA16 TYR 119 HE2 0.08 0.07 -0.29 -0.04 6.85 6.67 2yuhA16 THR 120 H -0.15 0.27 0.04 -0.55 8.28 7.89 2yuhA16 THR 120 HA 0.01 0.10 0.78 -0.75 4.39 4.52 2yuhA16 THR 120 HB 0.05 -0.02 0.02 -0.04 4.32 4.32 2yuhA16 THR 120 HG23 0.11 0.05 -0.16 -0.04 1.22 1.17 2yuhA16 TRP 121 H 0.04 0.22 -0.13 -0.55 7.97 7.55 2yuhA16 TRP 121 HA -0.20 0.03 0.42 -0.75 4.62 4.12 2yuhA16 TRP 121 HB2 -0.96 0.01 -0.55 -0.04 3.23 1.69 2yuhA16 TRP 121 HB3 -0.16 -0.05 -0.00 -0.04 3.23 2.98 2yuhA16 TRP 121 HD1 -0.45 0.05 0.16 -0.04 7.22 6.95 2yuhA16 TRP 121 HE1 -0.71 -0.05 0.02 -0.04 10.20 9.42 2yuhA16 TRP 121 HE3 0.02 -0.04 -0.13 -0.04 7.59 7.39 2yuhA16 TRP 121 HZ2 -0.43 -0.01 -0.04 -0.04 7.44 6.91 2yuhA16 TRP 121 HZ3 -0.35 -0.05 -0.19 -0.04 7.13 6.50 2yuhA16 TRP 121 HH2 -1.02 0.05 -0.13 -0.04 7.19 6.05 2yuhA16 SER 122 H -0.02 0.13 0.10 -0.55 8.46 8.12 2yuhA16 SER 122 HA 0.07 0.16 0.75 -0.75 4.49 4.71 2yuhA16 SER 122 HB2 0.03 -0.00 0.09 -0.04 3.95 4.03 2yuhA16 SER 122 HB3 0.04 0.01 -0.02 -0.04 3.93 3.91 2yuhA16 TYR 123 H 0.08 0.22 0.17 -0.55 8.29 8.20 2yuhA16 TYR 123 HA -0.12 0.13 0.40 -0.75 4.56 4.22 2yuhA16 TYR 123 HB2 -0.23 0.12 -0.59 -0.04 3.06 2.32 2yuhA16 TYR 123 HB3 -0.09 -0.20 -0.20 -0.04 2.98 2.45 2yuhA16 TYR 123 HD2 -0.16 0.04 0.06 -0.04 7.15 7.06 2yuhA16 TYR 123 HE2 -0.12 -0.01 0.01 -0.04 6.85 6.69 2yuhA16 PRO 124 HA -0.06 0.11 0.47 -0.51 4.44 4.45 2yuhA16 PRO 124 HB2 -0.12 0.06 0.01 -0.04 2.28 2.19 2yuhA16 PRO 124 HB3 -0.13 0.06 0.13 -0.04 2.02 2.04 2yuhA16 PRO 124 HG2 -0.38 0.03 0.08 -0.04 2.03 1.72 2yuhA16 PRO 124 HG3 -0.33 0.10 0.08 -0.04 2.03 1.84 2yuhA16 PRO 124 HD2 -1.20 0.15 0.23 -0.04 3.68 2.81 2yuhA16 PRO 124 HD3 -0.36 0.17 0.16 -0.04 3.65 3.58 2yuhA16 GLU 125 H -0.05 0.16 -0.30 -0.55 8.60 7.86 2yuhA16 GLU 125 HA 0.03 0.19 0.89 -0.75 4.29 4.64 2yuhA16 GLU 125 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 2yuhA16 GLU 125 HB3 0.10 0.04 0.16 -0.04 1.99 2.25 2yuhA16 GLU 125 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 2yuhA16 GLU 125 HG3 0.03 -0.06 0.10 -0.04 2.34 2.37 2yuhA16 ILE 126 H 0.07 0.39 -0.41 -0.55 8.25 7.75 2yuhA16 ILE 126 HA 0.20 0.17 0.59 -0.75 4.18 4.38 2yuhA16 ILE 126 HB 0.14 -0.02 0.05 -0.04 1.89 2.02 2yuhA16 ILE 126 HG12 0.13 0.04 0.01 -0.04 1.49 1.63 2yuhA16 ILE 126 HG13 0.19 -0.06 -0.03 -0.04 1.21 1.28 2yuhA16 ILE 126 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 2yuhA16 ILE 126 HD13 0.35 0.02 -0.01 -0.04 0.88 1.21 2yuhA16 ASP 127 H 0.05 0.15 -0.01 -0.55 8.40 8.05 2yuhA16 ASP 127 HA 0.02 0.15 0.52 -0.75 4.63 4.57 2yuhA16 ASP 127 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 2yuhA16 ASP 127 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 2yuhA16 LYS 128 H 0.08 0.03 -0.29 -0.55 8.42 7.68 2yuhA16 LYS 128 HA 0.06 0.12 0.41 -0.75 4.32 4.16 2yuhA16 LYS 128 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 2yuhA16 LYS 128 HB3 0.05 0.06 0.00 -0.04 1.79 1.86 2yuhA16 LYS 128 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2yuhA16 LYS 128 HG3 0.03 -0.00 0.09 -0.04 1.46 1.53 2yuhA16 LYS 128 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2yuhA16 LYS 128 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2yuhA16 LYS 128 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2yuhA16 LYS 128 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2yuhA16 ASP 129 H 0.13 0.22 -0.31 -0.55 8.40 7.89 2yuhA16 ASP 129 HA 0.07 0.07 0.42 -0.75 4.63 4.44 2yuhA16 ASP 129 HB2 0.17 0.07 0.19 -0.04 2.71 3.09 2yuhA16 ASP 129 HB3 0.08 0.06 0.01 -0.04 2.70 2.80 2yuhA16 PHE 130 H 0.34 0.25 -0.30 -0.55 8.34 8.07 2yuhA16 PHE 130 HA 0.00 0.05 0.41 -0.75 4.62 4.33 2yuhA16 PHE 130 HB2 0.03 0.05 0.18 -0.04 3.15 3.36 2yuhA16 PHE 130 HB3 0.02 0.07 -0.03 -0.04 3.06 3.08 2yuhA16 PHE 130 HD2 0.02 0.14 -0.09 -0.04 7.28 7.31 2yuhA16 PHE 130 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 2yuhA16 PHE 130 HZ -0.15 -0.05 -0.02 -0.04 7.32 7.05 2yuhA16 GLU 131 H 0.15 0.26 -0.48 -0.55 8.60 7.98 2yuhA16 GLU 131 HA 0.08 0.07 0.51 -0.75 4.29 4.19 2yuhA16 GLU 131 HB2 0.08 0.07 0.17 -0.04 2.09 2.37 2yuhA16 GLU 131 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 2yuhA16 GLU 131 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2yuhA16 GLU 131 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2yuhA16 SER 132 H 0.05 0.38 -0.02 -0.55 8.46 8.32 2yuhA16 SER 132 HA 0.03 0.01 0.37 -0.75 4.49 4.14 2yuhA16 SER 132 HB2 0.03 0.07 0.16 -0.04 3.95 4.16 2yuhA16 SER 132 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2yuhA16 SER 133 H -0.01 0.25 -0.44 -0.55 8.46 7.72 2yuhA16 SER 133 HA -0.03 0.06 0.52 -0.75 4.49 4.29 2yuhA16 SER 133 HB2 -0.13 0.07 -0.10 -0.04 3.95 3.75 2yuhA16 SER 133 HB3 -0.12 0.06 0.03 -0.04 3.93 3.86 2yuhA16 GLY 134 H -0.00 0.38 0.07 -0.55 8.43 8.33 2yuhA16 GLY 134 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2yuhA16 GLY 134 HA3 0.00 0.18 0.94 -0.51 4.01 4.62 2yuhA16 LEU 135 H 0.01 0.28 0.26 -0.55 8.37 8.37 2yuhA16 LEU 135 HA 0.04 0.18 0.93 -0.75 4.35 4.75 2yuhA16 LEU 135 HB2 -0.16 -0.02 0.05 -0.04 1.64 1.47 2yuhA16 LEU 135 HB3 0.06 -0.05 0.06 -0.04 1.64 1.66 2yuhA16 LEU 135 HG -0.09 0.11 -0.30 -0.04 1.64 1.32 2yuhA16 LEU 135 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.48 2yuhA16 LEU 135 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2yuhA16 ASP 136 H 0.11 0.16 0.18 -0.55 8.40 8.30 2yuhA16 ASP 136 HA 0.13 0.24 0.93 -0.75 4.63 5.18 2yuhA16 ASP 136 HB2 0.07 0.10 -0.02 -0.04 2.71 2.81 2yuhA16 ASP 136 HB3 0.07 -0.10 -0.03 -0.04 2.70 2.59 2yuhA16 ARG 137 H 0.03 0.23 0.09 -0.55 8.46 8.26 2yuhA16 ARG 137 HA 0.07 0.19 0.88 -0.75 4.34 4.73 2yuhA16 ARG 137 HB2 -0.15 0.02 0.08 -0.04 1.90 1.80 2yuhA16 ARG 137 HB3 -0.09 0.02 0.21 -0.04 1.80 1.90 2yuhA16 ARG 137 HG2 -0.14 0.02 -0.03 -0.04 1.67 1.49 2yuhA16 ARG 137 HG3 -0.77 0.02 -0.21 -0.04 1.67 0.67 2yuhA16 ARG 137 HD2 -1.32 0.02 -0.05 -0.04 3.22 1.83 2yuhA16 ARG 137 HD3 -0.36 -0.01 -0.00 -0.04 3.22 2.80 2yuhA16 SER 138 H 0.05 0.10 -0.24 -0.55 8.46 7.83 2yuhA16 SER 138 HA 0.04 0.26 0.84 -0.75 4.49 4.88 2yuhA16 SER 138 HB2 0.02 -0.06 -0.05 -0.04 3.95 3.83 2yuhA16 SER 138 HB3 0.03 0.03 0.07 -0.04 3.93 4.01 2yuhA16 LYS 139 H 0.07 -0.02 -0.26 -0.55 8.42 7.66 2yuhA16 LYS 139 HA 0.03 0.26 0.95 -0.75 4.32 4.81 2yuhA16 LYS 139 HB2 0.06 -0.15 0.08 -0.04 1.87 1.83 2yuhA16 LYS 139 HB3 0.04 0.18 -0.01 -0.04 1.79 1.96 2yuhA16 LYS 139 HG2 0.03 0.12 -0.25 -0.04 1.46 1.32 2yuhA16 LYS 139 HG3 0.05 -0.12 -0.14 -0.04 1.46 1.20 2yuhA16 LYS 139 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2yuhA16 LYS 139 HD3 0.02 0.07 -0.00 -0.04 1.68 1.73 2yuhA16 LYS 139 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2yuhA16 LYS 139 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 2yuhA16 ASN 140 H 0.11 -0.01 -0.02 -0.55 8.53 8.06 2yuhA16 ASN 140 HA 0.24 -0.07 0.33 -0.75 4.76 4.51 2yuhA16 ASN 140 HB2 0.09 0.28 0.01 -0.04 2.88 3.22 2yuhA16 ASN 140 HB3 0.29 -0.06 0.01 -0.04 2.79 2.99 2yuhA16 ASN 140 HD21 0.12 0.10 -0.17 -0.04 7.03 7.04 2yuhA16 ASN 140 HD22 0.11 0.10 -0.40 -0.04 7.74 7.51 2yuhA16 ASN 141 H 0.18 0.31 0.11 -0.55 8.53 8.59 2yuhA16 ASN 141 HA -0.15 0.11 0.70 -0.75 4.76 4.66 2yuhA16 ASN 141 HB2 0.02 0.05 -0.28 -0.04 2.88 2.62 2yuhA16 ASN 141 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 2yuhA16 ASN 141 HD21 -0.08 -0.17 0.08 -0.04 7.03 6.82 2yuhA16 ASN 141 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 2yuhA16 TRP 142 H -0.46 0.18 -0.07 -0.55 7.97 7.08 2yuhA16 TRP 142 HA -0.07 0.21 0.68 -0.75 4.62 4.68 2yuhA16 TRP 142 HB2 0.08 0.07 0.04 -0.04 3.23 3.38 2yuhA16 TRP 142 HB3 0.06 -0.08 -0.02 -0.04 3.23 3.15 2yuhA16 TRP 142 HD1 0.07 -0.15 0.03 -0.04 7.22 7.14 2yuhA16 TRP 142 HE1 0.07 0.01 -0.03 -0.04 10.20 10.22 2yuhA16 TRP 142 HE3 0.14 0.06 -0.05 -0.04 7.59 7.70 2yuhA16 TRP 142 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 2yuhA16 TRP 142 HZ3 0.11 0.03 0.02 -0.04 7.13 7.25 2yuhA16 TRP 142 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.20 2yuhA16 ASN 143 H -0.23 0.01 -0.55 -0.55 8.53 7.22 2yuhA16 ASN 143 HA 0.00 0.23 0.86 -0.75 4.76 5.10 2yuhA16 ASN 143 HB2 -0.36 -0.03 -0.01 -0.04 2.88 2.43 2yuhA16 ASN 143 HB3 -0.12 0.02 -0.09 -0.04 2.79 2.56 2yuhA16 ASN 143 HD21 -0.44 0.02 -0.06 -0.04 7.03 6.51 2yuhA16 ASN 143 HD22 -0.49 0.00 -0.06 -0.04 7.74 7.16 2yuhA16 ASP 144 H -0.17 -0.02 0.00 -0.55 8.40 7.67 2yuhA16 ASP 144 HA -0.12 0.08 0.62 -0.75 4.63 4.45 2yuhA16 ASP 144 HB2 -0.11 0.03 0.18 -0.04 2.71 2.76 2yuhA16 ASP 144 HB3 -0.10 0.05 0.02 -0.04 2.70 2.63 2yuhA16 VAL 145 H -0.23 0.19 0.24 -0.55 8.24 7.89 2yuhA16 VAL 145 HA -0.31 0.35 0.83 -0.75 4.13 4.25 2yuhA16 VAL 145 HB -0.60 -0.11 -0.03 -0.04 2.12 1.35 2yuhA16 VAL 145 HG13 -1.07 -0.01 -0.46 -0.04 0.97 -0.60 2yuhA16 VAL 145 HG23 -1.27 -0.02 -0.14 -0.04 0.95 -0.52 2yuhA16 ASP 146 H -0.19 0.24 0.21 -0.55 8.40 8.11 2yuhA16 ASP 146 HA -0.14 0.14 1.05 -0.75 4.63 4.93 2yuhA16 ASP 146 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 2yuhA16 ASP 146 HB3 0.08 -0.08 0.24 -0.04 2.70 2.89 2yuhA16 ASP 147 H -0.13 0.14 0.15 -0.55 8.40 8.01 2yuhA16 ASP 147 HA 0.03 0.06 0.53 -0.75 4.63 4.50 2yuhA16 ASP 147 HB2 0.08 -0.15 0.21 -0.04 2.71 2.81 2yuhA16 ASP 147 HB3 0.10 0.03 0.12 -0.04 2.70 2.91 2yuhA16 PHE 148 H 0.13 -0.02 0.22 -0.55 8.34 8.12 2yuhA16 PHE 148 HA 0.02 0.15 0.50 -0.75 4.62 4.53 2yuhA16 PHE 148 HB2 -0.04 0.20 0.21 -0.04 3.15 3.48 2yuhA16 PHE 148 HB3 -0.03 -0.10 0.36 -0.04 3.06 3.26 2yuhA16 PHE 148 HD2 -0.02 0.11 0.01 -0.04 7.28 7.34 2yuhA16 PHE 148 HE2 -0.02 -0.05 0.01 -0.04 7.38 7.28 2yuhA16 PHE 148 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24 2yuhA16 ASN 149 H 0.14 0.05 0.16 -0.55 8.53 8.33 2yuhA16 ASN 149 HA 0.16 0.18 0.63 -0.75 4.76 4.98 2yuhA16 ASN 149 HB2 0.15 -0.15 -0.20 -0.04 2.88 2.64 2yuhA16 ASN 149 HB3 0.20 0.04 0.05 -0.04 2.79 3.04 2yuhA16 ASN 149 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.01 2yuhA16 ASN 149 HD22 0.09 0.04 0.01 -0.04 7.74 7.83 2yuhA16 TRP 150 H 0.29 -0.01 0.24 -0.55 7.97 7.94 2yuhA16 TRP 150 HA 0.03 0.21 1.02 -0.75 4.62 5.13 2yuhA16 TRP 150 HB2 0.05 -0.00 0.03 -0.04 3.23 3.27 2yuhA16 TRP 150 HB3 0.06 -0.05 0.13 -0.04 3.23 3.32 2yuhA16 TRP 150 HD1 0.03 -0.07 0.05 -0.04 7.22 7.19 2yuhA16 TRP 150 HE1 0.00 0.06 0.07 -0.04 10.20 10.29 2yuhA16 TRP 150 HE3 0.03 0.08 0.11 -0.04 7.59 7.76 2yuhA16 TRP 150 HZ2 0.00 -0.03 0.04 -0.04 7.44 7.42 2yuhA16 TRP 150 HZ3 0.02 0.02 0.05 -0.04 7.13 7.17 2yuhA16 TRP 150 HH2 0.01 -0.00 0.04 -0.04 7.19 7.19 2yuhA16 LEU 151 H -0.87 0.14 0.16 -0.55 8.37 7.25 2yuhA16 LEU 151 HA -0.20 0.13 0.59 -0.75 4.35 4.11 2yuhA16 LEU 151 HB2 -0.55 -0.01 0.11 -0.04 1.64 1.15 2yuhA16 LEU 151 HB3 -0.32 0.02 -0.05 -0.04 1.64 1.25 2yuhA16 LEU 151 HG -0.18 -0.01 -0.07 -0.04 1.64 1.34 2yuhA16 LEU 151 HD13 -0.16 0.01 -0.01 -0.04 0.93 0.72 2yuhA16 LEU 151 HD23 -0.13 -0.00 0.03 -0.04 0.89 0.74 2yuhA16 ALA 152 H -0.15 0.20 0.11 -0.55 8.40 8.01 2yuhA16 ALA 152 HA -0.09 0.20 0.89 -0.75 4.34 4.59 2yuhA16 ALA 152 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2yuhA16 ARG 153 H -0.07 0.07 0.09 -0.55 8.46 7.99 2yuhA16 ARG 153 HA -0.05 0.24 0.93 -0.75 4.34 4.71 2yuhA16 ARG 153 HB2 -0.08 -0.11 0.10 -0.04 1.90 1.77 2yuhA16 ARG 153 HB3 -0.05 0.05 0.02 -0.04 1.80 1.78 2yuhA16 ARG 153 HG2 -0.12 -0.03 -0.66 -0.04 1.67 0.82 2yuhA16 ARG 153 HG3 -0.13 -0.02 -0.11 -0.04 1.67 1.37 2yuhA16 ARG 153 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2yuhA16 ARG 153 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 2yuhA16 ASP 154 H -0.02 -0.11 0.22 -0.55 8.40 7.95 2yuhA16 ASP 154 HA -0.00 0.26 0.94 -0.75 4.63 5.07 2yuhA16 ASP 154 HB2 -0.01 0.03 -0.07 -0.04 2.71 2.62 2yuhA16 ASP 154 HB3 0.01 -0.07 0.11 -0.04 2.70 2.70 2yuhA16 MET 155 H 0.04 -0.11 0.22 -0.55 8.47 8.07 2yuhA16 MET 155 HA 0.06 0.12 0.57 -0.75 4.52 4.51 2yuhA16 MET 155 HB2 0.13 -0.07 0.19 -0.04 2.15 2.35 2yuhA16 MET 155 HB3 0.25 0.18 0.07 -0.04 2.03 2.50 2yuhA16 MET 155 HG2 0.07 0.02 0.12 -0.04 2.63 2.79 2yuhA16 MET 155 HG3 0.12 0.01 0.07 -0.04 2.56 2.71 2yuhA16 MET 155 HE3 0.02 0.00 0.06 -0.04 2.10 2.13 2yuhA16 ALA 156 H 0.06 0.05 0.15 -0.55 8.40 8.12 2yuhA16 ALA 156 HA 0.03 0.16 0.46 -0.75 4.34 4.25 2yuhA16 ALA 156 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2yuhA16 SER 157 H -0.05 0.19 0.07 -0.55 8.46 8.12 2yuhA16 SER 157 HA 0.26 0.25 0.95 -0.75 4.49 5.20 2yuhA16 SER 157 HB2 0.19 0.07 -0.05 -0.04 3.95 4.12 2yuhA16 SER 157 HB3 0.01 0.05 0.21 -0.04 3.93 4.16 2yuhA16 PRO 158 HA -0.13 0.15 0.35 -0.51 4.44 4.30 2yuhA16 PRO 158 HB2 -0.13 0.03 0.00 -0.04 2.28 2.14 2yuhA16 PRO 158 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 2yuhA16 PRO 158 HG2 -0.33 0.02 -0.02 -0.04 2.03 1.67 2yuhA16 PRO 158 HG3 -0.27 0.06 0.01 -0.04 2.03 1.79 2yuhA16 PRO 158 HD2 -0.13 0.13 0.19 -0.04 3.68 3.83 2yuhA16 PRO 158 HD3 -0.05 0.16 -0.17 -0.04 3.65 3.55 2yuhA16 ASN 159 H 0.06 0.08 -0.49 -0.55 8.53 7.63 2yuhA16 ASN 159 HA 0.08 0.01 0.41 -0.75 4.76 4.51 2yuhA16 ASN 159 HB2 0.42 0.04 -0.01 -0.04 2.88 3.28 2yuhA16 ASN 159 HB3 0.28 0.04 -0.04 -0.04 2.79 3.03 2yuhA16 ASN 159 HD21 0.17 0.25 0.11 -0.04 7.03 7.52 2yuhA16 ASN 159 HD22 0.22 -0.06 0.03 -0.04 7.74 7.89 2yuhA16 TRP 160 H 0.01 0.33 -0.47 -0.55 7.97 7.29 2yuhA16 TRP 160 HA 0.09 -0.02 0.72 -0.75 4.62 4.66 2yuhA16 TRP 160 HB2 0.41 0.08 -0.19 -0.04 3.23 3.50 2yuhA16 TRP 160 HB3 0.25 -0.04 -0.32 -0.04 3.23 3.08 2yuhA16 TRP 160 HD1 0.10 -0.16 -0.17 -0.04 7.22 6.95 2yuhA16 TRP 160 HE1 0.04 -0.03 -0.04 -0.04 10.20 10.12 2yuhA16 TRP 160 HE3 0.35 0.02 -0.35 -0.04 7.59 7.57 2yuhA16 TRP 160 HZ2 -0.02 -0.03 0.01 -0.04 7.44 7.35 2yuhA16 TRP 160 HZ3 0.08 0.06 -0.06 -0.04 7.13 7.17 2yuhA16 TRP 160 HH2 -0.04 0.08 0.05 -0.04 7.19 7.24 2yuhA16 SER 161 H 0.16 0.63 0.19 -0.55 8.46 8.89 2yuhA16 SER 161 HA -0.22 0.15 0.96 -0.75 4.49 4.63 2yuhA16 SER 161 HB2 -0.01 0.02 -0.08 -0.04 3.95 3.84 2yuhA16 SER 161 HB3 -0.08 -0.00 0.05 -0.04 3.93 3.86 2yuhA16 ILE 162 H -0.02 0.13 0.15 -0.55 8.25 7.95 2yuhA16 ILE 162 HA 0.19 0.00 0.79 -0.75 4.18 4.41 2yuhA16 ILE 162 HB 0.14 -0.07 0.06 -0.04 1.89 1.99 2yuhA16 ILE 162 HG12 0.57 0.13 0.02 -0.04 1.49 2.17 2yuhA16 ILE 162 HG13 0.13 -0.11 0.01 -0.04 1.21 1.20 2yuhA16 ILE 162 HG23 0.33 0.03 0.05 -0.04 0.93 1.30 2yuhA16 ILE 162 HD13 0.33 0.01 0.03 -0.04 0.88 1.20 2yuhA16 LEU 163 H 0.01 0.11 0.10 -0.55 8.37 8.05 2yuhA16 LEU 163 HA 0.02 0.09 0.51 -0.75 4.35 4.22 2yuhA16 LEU 163 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 2yuhA16 LEU 163 HB3 -0.04 0.01 0.07 -0.04 1.64 1.63 2yuhA16 LEU 163 HG 0.04 -0.00 -0.10 -0.04 1.64 1.54 2yuhA16 LEU 163 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 2yuhA16 LEU 163 HD23 0.13 0.02 -0.18 -0.04 0.89 0.82 2yuhA16 PRO 164 HA 0.05 0.12 0.31 -0.51 4.44 4.41 2yuhA16 PRO 164 HB2 0.03 -0.22 0.03 -0.04 2.28 2.08 2yuhA16 PRO 164 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 2yuhA16 PRO 164 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2yuhA16 PRO 164 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2yuhA16 PRO 164 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2yuhA16 PRO 164 HD3 0.02 0.26 0.26 -0.04 3.65 4.15 2yuhA16 GLU 165 H 0.05 0.17 0.10 -0.55 8.60 8.37 2yuhA16 GLU 165 HA 0.06 0.25 0.70 -0.75 4.29 4.54 2yuhA16 GLU 165 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 2yuhA16 GLU 165 HB3 0.05 0.02 0.21 -0.04 1.99 2.23 2yuhA16 GLU 165 HG2 0.09 0.00 0.02 -0.04 2.34 2.42 2yuhA16 GLU 165 HG3 0.08 0.07 -0.02 -0.04 2.34 2.43 2yuhA16 GLU 166 H 0.03 0.02 -0.56 -0.55 8.60 7.55 2yuhA16 GLU 166 HA 0.02 0.26 0.93 -0.75 4.29 4.75 2yuhA16 GLU 166 HB2 0.02 -0.03 0.01 -0.04 2.09 2.05 2yuhA16 GLU 166 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2yuhA16 GLU 166 HG2 0.02 0.05 -0.02 -0.04 2.34 2.34 2yuhA16 GLU 166 HG3 0.02 -0.01 -0.34 -0.04 2.34 1.98 2yuhA16 GLU 167 H 0.03 0.03 -0.12 -0.55 8.60 7.99 2yuhA16 GLU 167 HA -0.00 0.23 0.66 -0.75 4.29 4.43 2yuhA16 GLU 167 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2yuhA16 GLU 167 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 2yuhA16 GLU 167 HG2 -0.00 0.06 -0.10 -0.04 2.34 2.26 2yuhA16 GLU 167 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 2yuhA16 ARG 168 H 0.03 0.11 -0.81 -0.55 8.46 7.23 2yuhA16 ARG 168 HA 0.09 0.19 0.54 -0.75 4.34 4.41 2yuhA16 ARG 168 HB2 0.04 0.00 -0.13 -0.04 1.90 1.77 2yuhA16 ARG 168 HB3 0.07 0.01 -0.08 -0.04 1.80 1.76 2yuhA16 ARG 168 HG2 0.11 0.10 -0.17 -0.04 1.67 1.67 2yuhA16 ARG 168 HG3 0.06 -0.15 -0.15 -0.04 1.67 1.39 2yuhA16 ARG 168 HD2 0.10 0.01 -0.07 -0.04 3.22 3.22 2yuhA16 ARG 168 HD3 0.05 0.05 -0.04 -0.04 3.22 3.24 2yuhA16 ASN 169 H -0.00 0.09 -0.17 -0.55 8.53 7.89 2yuhA16 ASN 169 HA -0.02 0.04 0.39 -0.75 4.76 4.42 2yuhA16 ASN 169 HB2 -0.00 -0.00 0.07 -0.04 2.88 2.90 2yuhA16 ASN 169 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 2yuhA16 ASN 169 HD21 -0.02 0.00 -0.12 -0.04 7.03 6.85 2yuhA16 ASN 169 HD22 -0.00 -0.02 -0.11 -0.04 7.74 7.56 2yuhA16 ILE 170 H -0.11 0.28 0.20 -0.55 8.25 8.07 2yuhA16 ILE 170 HA -0.19 0.14 0.85 -0.75 4.18 4.23 2yuhA16 ILE 170 HB -0.61 -0.01 0.04 -0.04 1.89 1.26 2yuhA16 ILE 170 HG12 -0.24 -0.01 -0.21 -0.04 1.49 0.99 2yuhA16 ILE 170 HG13 -0.18 -0.12 -1.01 -0.04 1.21 -0.14 2yuhA16 ILE 170 HG23 -0.57 -0.01 -0.19 -0.04 0.93 0.13 2yuhA16 ILE 170 HD13 -0.38 0.02 -0.06 -0.04 0.88 0.42 2yuhA16 GLN 171 H -0.14 0.18 0.02 -0.55 8.47 7.98 2yuhA16 GLN 171 HA 0.01 -0.03 0.50 -0.75 4.36 4.10 2yuhA16 GLN 171 HB2 -0.05 -0.02 0.11 -0.04 2.15 2.15 2yuhA16 GLN 171 HB3 -0.03 0.15 0.09 -0.04 2.02 2.18 2yuhA16 GLN 171 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2yuhA16 GLN 171 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.30 2yuhA16 GLN 171 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2yuhA16 GLN 171 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2yuhA16 TRP 172 H 0.25 0.14 0.24 -0.55 7.97 8.05 2yuhA16 TRP 172 HA -0.02 0.10 0.38 -0.75 4.62 4.33 2yuhA16 TRP 172 HB2 0.11 -0.09 0.15 -0.04 3.23 3.35 2yuhA16 TRP 172 HB3 0.07 0.00 -0.03 -0.04 3.23 3.23 2yuhA16 TRP 172 HD1 0.06 -0.04 0.12 -0.04 7.22 7.31 2yuhA16 TRP 172 HE1 -0.22 0.05 0.07 -0.04 10.20 10.06 2yuhA16 TRP 172 HE3 -0.08 -0.01 -0.04 -0.04 7.59 7.42 2yuhA16 TRP 172 HZ2 -0.47 -0.00 -0.03 -0.04 7.44 6.90 2yuhA16 TRP 172 HZ3 -0.15 -0.08 -0.05 -0.04 7.13 6.81 2yuhA16 TRP 172 HH2 -0.22 0.05 -0.12 -0.04 7.19 6.86 2yuhA16 ASP 173 H 0.23 -0.05 -0.04 -0.55 8.40 8.00 2yuhA16 ASP 173 HA 0.14 0.07 0.35 -0.75 4.63 4.44 2yuhA16 ASP 173 HB2 0.13 -0.04 0.06 -0.04 2.71 2.82 2yuhA16 ASP 173 HB3 0.08 -0.02 -0.09 -0.04 2.70 2.63 2yuhA16 SER 174 H 0.07 0.18 0.01 -0.55 8.46 8.18 2yuhA16 SER 174 HA 0.03 -0.02 0.49 -0.75 4.49 4.23 2yuhA16 SER 174 HB2 0.04 0.06 -0.10 -0.04 3.95 3.90 2yuhA16 SER 174 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 2yuhA16 GLY 175 H 0.02 0.07 -0.02 -0.55 8.43 7.95 2yuhA16 GLY 175 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2yuhA16 GLY 175 HA3 0.02 0.22 0.76 -0.51 4.01 4.50 2yuhA16 PRO 176 HA 0.02 -0.02 0.33 -0.51 4.44 4.25 2yuhA16 PRO 176 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2yuhA16 PRO 176 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 2yuhA16 PRO 176 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2yuhA16 PRO 176 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2yuhA16 PRO 176 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 2yuhA16 PRO 176 HD3 0.01 0.05 0.18 -0.04 3.65 3.86 2yuhA16 SER 177 H 0.01 -0.03 0.11 -0.55 8.46 8.01 2yuhA16 SER 177 HA 0.01 0.12 0.57 -0.75 4.49 4.43 2yuhA16 SER 177 HB2 0.02 0.22 -0.33 -0.04 3.95 3.82 2yuhA16 SER 177 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 2yuhA16 SER 178 H 0.02 0.13 0.01 -0.55 8.46 8.06 2yuhA16 SER 178 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2yuhA16 SER 178 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.97 2yuhA16 SER 178 HB3 -0.00 0.19 -0.12 -0.04 3.93 3.96 2yuhA16 GLY 179 H 0.01 0.12 -0.01 -0.55 8.43 8.01 2yuhA16 GLY 179 HA2 0.00 0.08 0.15 -0.51 4.01 3.73 2yuhA16 GLY 179 HA3 0.02 0.26 0.67 -0.51 4.01 4.45