============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 41 0.840 20.998 8.121 3.936 -99.200 -91.000 HIS 49 0.900 21.502 -0.680 9.987 -99.200 -91.000 PHE 61 1.000 0.052 16.296 14.845 -99.200 -91.000 PHE 67 1.000 5.572 18.073 16.054 -99.200 -91.000 PHE 87 1.000 12.698 16.698 16.808 -99.200 -91.000 HIS 92 0.900 6.358 21.096 32.078 -99.200 -91.000 PHE 94 1.000 8.855 14.532 23.635 -99.200 -91.000 TYR 97 0.840 3.077 13.418 28.469 -99.200 -91.000 PHE 98 1.000 9.068 10.273 27.065 -99.200 -91.000 HIS 106 0.900 25.099 22.502 20.773 -99.200 -91.000 PHE 113 1.000 31.900 29.107 20.416 -99.200 -91.000 HIS 117 0.900 24.808 26.625 10.448 -99.200 -91.000 PHE 125 1.000 35.017 33.769 20.933 -99.200 -91.000 PHE 129 1.000 42.311 22.931 23.909 -99.200 -91.000 HIS 135 0.900 22.107 19.305 25.823 -99.200 -91.000 TRP 170 1.040 36.642 13.111 19.640 -99.200 -91.000 TRP6 170 1.020 37.602 11.423 20.991 -99.200 -91.000 HIS 172 0.900 29.149 9.738 14.165 -99.200 -91.000 TRP 181 1.040 28.460 5.361 31.116 -99.200 -91.000 TRP6 181 1.020 29.528 7.334 30.374 -99.200 -91.000 PHE 182 1.000 20.341 8.331 30.615 -99.200 -91.000 TYR 201 0.840 32.856 11.806 36.483 -99.200 -91.000 PHE 213 1.000 32.078 3.550 21.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ywrA1 LEU 2 HA 0.02 -0.08 0.28 -0.75 4.35 3.81 2ywrA1 LEU 2 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 2ywrA1 LEU 2 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 2ywrA1 LEU 2 HG 0.00 -0.06 -0.41 -0.04 1.64 1.13 2ywrA1 LEU 2 HD13 0.04 0.00 -0.05 -0.04 0.93 0.89 2ywrA1 LEU 2 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.70 2ywrA1 LYS 3 H 0.00 0.15 0.17 -0.55 8.42 8.20 2ywrA1 LYS 3 HA -0.01 0.19 0.93 -0.75 4.32 4.68 2ywrA1 LYS 3 HB2 -0.00 0.09 0.26 -0.04 1.87 2.18 2ywrA1 LYS 3 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2ywrA1 LYS 3 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2ywrA1 LYS 3 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 2ywrA1 LYS 3 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 2ywrA1 LYS 3 HD3 -0.00 0.19 0.03 -0.04 1.68 1.85 2ywrA1 LYS 3 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2ywrA1 LYS 3 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 2ywrA1 ILE 4 H -0.03 0.66 0.47 -0.55 8.25 8.79 2ywrA1 ILE 4 HA -0.08 0.15 1.22 -0.75 4.18 4.71 2ywrA1 ILE 4 HB -0.09 0.05 0.07 -0.04 1.89 1.87 2ywrA1 ILE 4 HG12 -0.04 -0.01 -0.21 -0.04 1.49 1.19 2ywrA1 ILE 4 HG13 -0.04 0.11 -0.03 -0.04 1.21 1.20 2ywrA1 ILE 4 HG23 -0.05 0.02 -0.27 -0.04 0.93 0.59 2ywrA1 ILE 4 HD13 -0.06 -0.03 -0.46 -0.04 0.88 0.28 2ywrA1 GLY 5 H -0.13 0.68 0.48 -0.55 8.43 8.91 2ywrA1 GLY 5 HA2 -0.08 0.26 1.02 -0.51 4.01 4.70 2ywrA1 GLY 5 HA3 -0.11 -0.01 0.36 -0.51 4.01 3.74 2ywrA1 VAL 6 H -0.09 0.55 0.42 -0.55 8.24 8.58 2ywrA1 VAL 6 HA -0.12 0.30 1.21 -0.75 4.13 4.77 2ywrA1 VAL 6 HB -0.06 -0.04 0.10 -0.04 2.12 2.08 2ywrA1 VAL 6 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 2ywrA1 VAL 6 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.65 2ywrA1 LEU 7 H -0.18 0.62 0.39 -0.55 8.37 8.65 2ywrA1 LEU 7 HA -0.24 0.30 1.01 -0.75 4.35 4.67 2ywrA1 LEU 7 HB2 -0.62 -0.14 0.16 -0.04 1.64 1.01 2ywrA1 LEU 7 HB3 -1.38 0.04 0.07 -0.04 1.64 0.33 2ywrA1 LEU 7 HG -0.36 0.00 -0.12 -0.04 1.64 1.11 2ywrA1 LEU 7 HD13 -0.89 0.00 -0.08 -0.04 0.93 -0.07 2ywrA1 LEU 7 HD23 -0.32 0.02 -0.14 -0.04 0.89 0.41 2ywrA1 VAL 8 H 0.03 0.80 0.45 -0.55 8.24 8.97 2ywrA1 VAL 8 HA 0.15 0.16 0.77 -0.75 4.13 4.46 2ywrA1 VAL 8 HB 0.07 -0.21 0.09 -0.04 2.12 2.02 2ywrA1 VAL 8 HG13 0.01 0.05 -0.25 -0.04 0.97 0.74 2ywrA1 VAL 8 HG23 0.04 0.03 -0.22 -0.04 0.95 0.75 2ywrA1 SER 9 H 0.11 -0.03 0.12 -0.55 8.46 8.12 2ywrA1 SER 9 HA 0.11 0.02 0.83 -0.75 4.49 4.69 2ywrA1 SER 9 HB2 0.02 0.40 0.11 -0.04 3.95 4.44 2ywrA1 SER 9 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.94 2ywrA1 GLY 10 H 0.07 -0.06 0.15 -0.55 8.43 8.05 2ywrA1 GLY 10 HA2 0.06 0.23 0.82 -0.51 4.01 4.61 2ywrA1 GLY 10 HA3 0.05 0.05 0.45 -0.51 4.01 4.04 2ywrA1 ARG 11 H 0.06 0.22 0.21 -0.55 8.46 8.40 2ywrA1 ARG 11 HA 0.15 0.07 0.43 -0.75 4.34 4.24 2ywrA1 ARG 11 HB2 0.04 0.08 0.19 -0.04 1.90 2.17 2ywrA1 ARG 11 HB3 0.06 -0.11 0.17 -0.04 1.80 1.88 2ywrA1 ARG 11 HG2 0.10 -0.01 -0.21 -0.04 1.67 1.50 2ywrA1 ARG 11 HG3 0.03 0.08 0.04 -0.04 1.67 1.78 2ywrA1 ARG 11 HD2 0.02 0.05 0.03 -0.04 3.22 3.27 2ywrA1 ARG 11 HD3 0.05 -0.09 0.01 -0.04 3.22 3.15 2ywrA1 GLY 12 H 0.07 0.04 -0.11 -0.55 8.43 7.88 2ywrA1 GLY 12 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 2ywrA1 GLY 12 HA3 0.05 0.18 0.38 -0.51 4.01 4.11 2ywrA1 SER 13 H 0.08 0.07 -0.07 -0.55 8.46 8.00 2ywrA1 SER 13 HA 0.00 0.19 0.38 -0.75 4.49 4.31 2ywrA1 SER 13 HB2 0.12 0.11 0.03 -0.04 3.95 4.17 2ywrA1 SER 13 HB3 0.11 0.01 0.04 -0.04 3.93 4.05 2ywrA1 ASN 14 H 0.07 0.00 -0.21 -0.55 8.53 7.84 2ywrA1 ASN 14 HA -0.02 0.16 0.40 -0.75 4.76 4.54 2ywrA1 ASN 14 HB2 0.06 -0.11 0.01 -0.04 2.88 2.79 2ywrA1 ASN 14 HB3 0.05 0.11 -0.09 -0.04 2.79 2.82 2ywrA1 ASN 14 HD21 0.09 0.05 -0.06 -0.04 7.03 7.07 2ywrA1 ASN 14 HD22 0.09 -0.10 -0.02 -0.04 7.74 7.67 2ywrA1 LEU 15 H -0.01 0.03 -0.37 -0.55 8.37 7.47 2ywrA1 LEU 15 HA -0.04 0.10 0.38 -0.75 4.35 4.03 2ywrA1 LEU 15 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 2ywrA1 LEU 15 HB3 -0.02 0.13 0.14 -0.04 1.64 1.85 2ywrA1 LEU 15 HG -0.06 0.04 -0.34 -0.04 1.64 1.24 2ywrA1 LEU 15 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 2ywrA1 LEU 15 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 2ywrA1 GLN 16 H -0.07 0.34 -0.19 -0.55 8.47 8.00 2ywrA1 GLN 16 HA -0.14 0.06 0.33 -0.75 4.36 3.86 2ywrA1 GLN 16 HB2 -0.04 0.01 0.11 -0.04 2.15 2.18 2ywrA1 GLN 16 HB3 -0.14 0.12 0.13 -0.04 2.02 2.10 2ywrA1 GLN 16 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2ywrA1 GLN 16 HG3 -0.09 0.00 -0.13 -0.04 2.39 2.12 2ywrA1 GLN 16 HE21 -0.16 0.08 -0.04 -0.04 6.97 6.81 2ywrA1 GLN 16 HE22 -0.13 -0.03 -0.01 -0.04 7.69 7.48 2ywrA1 ALA 17 H -0.24 0.37 -0.25 -0.55 8.40 7.74 2ywrA1 ALA 17 HA -0.16 0.03 0.39 -0.75 4.34 3.85 2ywrA1 ALA 17 HB3 -0.28 0.07 0.13 -0.04 1.41 1.29 2ywrA1 ILE 18 H -0.08 0.37 -0.26 -0.55 8.25 7.74 2ywrA1 ILE 18 HA -0.02 0.03 0.40 -0.75 4.18 3.84 2ywrA1 ILE 18 HB -0.05 0.10 0.10 -0.04 1.89 2.00 2ywrA1 ILE 18 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.28 2ywrA1 ILE 18 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 2ywrA1 ILE 18 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 2ywrA1 ILE 18 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.62 2ywrA1 ILE 19 H -0.11 0.56 -0.09 -0.55 8.25 8.05 2ywrA1 ILE 19 HA -0.11 0.04 0.38 -0.75 4.18 3.73 2ywrA1 ILE 19 HB -0.27 0.06 0.15 -0.04 1.89 1.78 2ywrA1 ILE 19 HG12 -0.13 0.02 -0.02 -0.04 1.49 1.32 2ywrA1 ILE 19 HG13 -0.12 0.03 -0.01 -0.04 1.21 1.08 2ywrA1 ILE 19 HG23 -0.59 0.01 -0.16 -0.04 0.93 0.14 2ywrA1 ILE 19 HD13 -0.15 -0.03 -0.20 -0.04 0.88 0.47 2ywrA1 ASP 20 H -0.13 0.68 -0.11 -0.55 8.40 8.29 2ywrA1 ASP 20 HA -0.07 0.03 0.46 -0.75 4.63 4.30 2ywrA1 ASP 20 HB2 -0.05 0.08 0.11 -0.04 2.71 2.82 2ywrA1 ASP 20 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2ywrA1 ALA 21 H -0.02 0.53 -0.19 -0.55 8.40 8.17 2ywrA1 ALA 21 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2ywrA1 ALA 21 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2ywrA1 ILE 22 H -0.04 0.51 -0.19 -0.55 8.25 7.97 2ywrA1 ILE 22 HA -0.04 0.12 0.64 -0.75 4.18 4.15 2ywrA1 ILE 22 HB -0.05 0.06 0.21 -0.04 1.89 2.06 2ywrA1 ILE 22 HG12 -0.04 -0.13 -0.11 -0.04 1.49 1.18 2ywrA1 ILE 22 HG13 -0.03 0.11 -0.02 -0.04 1.21 1.23 2ywrA1 ILE 22 HG23 -0.03 0.01 -0.00 -0.04 0.93 0.87 2ywrA1 ILE 22 HD13 -0.04 0.22 -0.04 -0.04 0.88 0.98 2ywrA1 GLU 23 H -0.04 0.56 0.01 -0.55 8.60 8.59 2ywrA1 GLU 23 HA -0.01 0.06 0.45 -0.75 4.29 4.04 2ywrA1 GLU 23 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 2ywrA1 GLU 23 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 2ywrA1 GLU 23 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2ywrA1 GLU 23 HG3 -0.07 0.43 0.13 -0.04 2.34 2.78 2ywrA1 SER 24 H -0.02 0.42 -0.28 -0.55 8.46 8.03 2ywrA1 SER 24 HA -0.01 0.07 0.56 -0.75 4.49 4.35 2ywrA1 SER 24 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.97 2ywrA1 SER 24 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2ywrA1 GLY 25 H -0.03 0.38 -0.65 -0.55 8.43 7.59 2ywrA1 GLY 25 HA2 -0.03 0.11 0.27 -0.51 4.01 3.85 2ywrA1 GLY 25 HA3 -0.03 0.03 0.45 -0.51 4.01 3.95 2ywrA1 LYS 26 H -0.07 0.36 -0.07 -0.55 8.42 8.07 2ywrA1 LYS 26 HA -0.13 0.11 0.59 -0.75 4.32 4.13 2ywrA1 LYS 26 HB2 -0.18 0.00 0.09 -0.04 1.87 1.74 2ywrA1 LYS 26 HB3 -0.35 -0.09 0.04 -0.04 1.79 1.35 2ywrA1 LYS 26 HG2 -0.16 0.03 -0.02 -0.04 1.46 1.27 2ywrA1 LYS 26 HG3 -0.10 0.01 -0.06 -0.04 1.46 1.26 2ywrA1 LYS 26 HD2 -0.28 -0.09 -0.01 -0.04 1.69 1.28 2ywrA1 LYS 26 HD3 -0.58 0.19 0.04 -0.04 1.68 1.29 2ywrA1 LYS 26 HE2 0.04 -0.07 0.02 -0.04 2.99 2.93 2ywrA1 LYS 26 HE3 -0.07 0.02 0.02 -0.04 2.99 2.91 2ywrA1 VAL 27 H -0.07 0.34 -0.09 -0.55 8.24 7.87 2ywrA1 VAL 27 HA -0.08 0.15 0.88 -0.75 4.13 4.33 2ywrA1 VAL 27 HB -0.05 -0.02 -0.13 -0.04 2.12 1.88 2ywrA1 VAL 27 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.58 2ywrA1 VAL 27 HG23 -0.09 -0.02 -0.25 -0.04 0.95 0.55 2ywrA1 ASN 28 H -0.02 0.16 -0.00 -0.55 8.53 8.12 2ywrA1 ASN 28 HA -0.02 0.14 0.61 -0.75 4.76 4.74 2ywrA1 ASN 28 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2ywrA1 ASN 28 HB3 0.01 0.01 0.19 -0.04 2.79 2.95 2ywrA1 ASN 28 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2ywrA1 ASN 28 HD22 0.01 0.04 0.06 -0.04 7.74 7.82 2ywrA1 ALA 29 H -0.02 0.49 0.05 -0.55 8.40 8.38 2ywrA1 ALA 29 HA -0.00 0.37 0.68 -0.75 4.34 4.63 2ywrA1 ALA 29 HB3 -0.00 -0.02 -0.16 -0.04 1.41 1.18 2ywrA1 SER 30 H -0.01 0.73 0.37 -0.55 8.46 9.00 2ywrA1 SER 30 HA -0.02 0.14 0.87 -0.75 4.49 4.73 2ywrA1 SER 30 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2ywrA1 SER 30 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.81 2ywrA1 ILE 31 H -0.03 0.20 0.08 -0.55 8.25 7.96 2ywrA1 ILE 31 HA -0.04 0.18 0.75 -0.75 4.18 4.32 2ywrA1 ILE 31 HB -0.03 0.02 0.15 -0.04 1.89 1.98 2ywrA1 ILE 31 HG12 -0.05 -0.06 -0.10 -0.04 1.49 1.23 2ywrA1 ILE 31 HG13 -0.04 0.02 -0.18 -0.04 1.21 0.97 2ywrA1 ILE 31 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.62 2ywrA1 ILE 31 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 2ywrA1 GLU 32 H -0.03 0.53 0.33 -0.55 8.60 8.89 2ywrA1 GLU 32 HA -0.02 0.07 0.57 -0.75 4.29 4.16 2ywrA1 GLU 32 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 2ywrA1 GLU 32 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2ywrA1 GLU 32 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2ywrA1 GLU 32 HG3 -0.01 0.19 0.01 -0.04 2.34 2.49 2ywrA1 LEU 33 H -0.04 0.22 0.07 -0.55 8.37 8.08 2ywrA1 LEU 33 HA -0.02 0.23 0.50 -0.75 4.35 4.30 2ywrA1 LEU 33 HB2 -0.02 0.19 -0.19 -0.04 1.64 1.57 2ywrA1 LEU 33 HB3 -0.03 -0.09 -0.12 -0.04 1.64 1.36 2ywrA1 LEU 33 HG -0.03 -0.07 -0.48 -0.04 1.64 1.02 2ywrA1 LEU 33 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 2ywrA1 LEU 33 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.55 2ywrA1 VAL 34 H -0.02 0.63 0.30 -0.55 8.24 8.59 2ywrA1 VAL 34 HA -0.06 0.18 1.06 -0.75 4.13 4.56 2ywrA1 VAL 34 HB -0.02 0.05 0.11 -0.04 2.12 2.22 2ywrA1 VAL 34 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2ywrA1 VAL 34 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2ywrA1 ILE 35 H -0.07 0.65 0.37 -0.55 8.25 8.65 2ywrA1 ILE 35 HA -0.00 0.35 1.14 -0.75 4.18 4.91 2ywrA1 ILE 35 HB -0.13 -0.07 0.11 -0.04 1.89 1.76 2ywrA1 ILE 35 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 2ywrA1 ILE 35 HG13 -0.04 -0.06 -0.46 -0.04 1.21 0.60 2ywrA1 ILE 35 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.73 2ywrA1 ILE 35 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 2ywrA1 SER 36 H 0.05 0.64 0.35 -0.55 8.46 8.96 2ywrA1 SER 36 HA 0.13 0.35 1.07 -0.75 4.49 5.29 2ywrA1 SER 36 HB2 0.05 -0.03 -0.13 -0.04 3.95 3.80 2ywrA1 SER 36 HB3 0.06 0.04 -0.01 -0.04 3.93 3.98 2ywrA1 ASP 37 H 0.24 0.38 0.31 -0.55 8.40 8.78 2ywrA1 ASP 37 HA 0.23 0.44 0.74 -0.75 4.63 5.28 2ywrA1 ASP 37 HB2 0.21 -0.10 0.26 -0.04 2.71 3.04 2ywrA1 ASP 37 HB3 0.50 0.05 0.11 -0.04 2.70 3.32 2ywrA1 ASN 38 H 0.10 0.08 -0.21 -0.55 8.53 7.95 2ywrA1 ASN 38 HA 0.04 0.24 0.87 -0.75 4.76 5.15 2ywrA1 ASN 38 HB2 0.03 0.09 0.04 -0.04 2.88 2.99 2ywrA1 ASN 38 HB3 0.05 -0.04 0.17 -0.04 2.79 2.93 2ywrA1 ASN 38 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 2ywrA1 ASN 38 HD22 0.03 0.46 0.15 -0.04 7.74 8.35 2ywrA1 PRO 39 HA 0.04 0.11 0.38 -0.51 4.44 4.45 2ywrA1 PRO 39 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 2ywrA1 PRO 39 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 2ywrA1 PRO 39 HG2 0.02 0.01 0.01 -0.04 2.03 2.04 2ywrA1 PRO 39 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2ywrA1 PRO 39 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 2ywrA1 PRO 39 HD3 0.04 0.18 0.01 -0.04 3.65 3.83 2ywrA1 LYS 40 H 0.03 0.03 -0.43 -0.55 8.42 7.50 2ywrA1 LYS 40 HA 0.04 0.29 0.84 -0.75 4.32 4.73 2ywrA1 LYS 40 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.81 2ywrA1 LYS 40 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 2ywrA1 LYS 40 HG2 0.02 0.08 -0.10 -0.04 1.46 1.43 2ywrA1 LYS 40 HG3 0.02 -0.06 -0.18 -0.04 1.46 1.20 2ywrA1 LYS 40 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2ywrA1 LYS 40 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2ywrA1 LYS 40 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2ywrA1 LYS 40 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2ywrA1 ALA 41 H 0.05 0.36 -0.27 -0.55 8.40 7.99 2ywrA1 ALA 41 HA 0.07 -0.01 0.35 -0.75 4.34 4.01 2ywrA1 ALA 41 HB3 0.06 0.06 -0.09 -0.04 1.41 1.39 2ywrA1 TYR 42 H 0.18 0.08 0.02 -0.55 8.29 8.02 2ywrA1 TYR 42 HA 0.02 0.12 0.40 -0.75 4.56 4.33 2ywrA1 TYR 42 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 2ywrA1 TYR 42 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 2ywrA1 TYR 42 HD2 0.01 0.09 0.01 -0.04 7.15 7.22 2ywrA1 TYR 42 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2ywrA1 ALA 43 H 0.07 0.32 -0.32 -0.55 8.40 7.92 2ywrA1 ALA 43 HA -0.05 0.10 0.33 -0.75 4.34 3.95 2ywrA1 ALA 43 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 2ywrA1 ILE 44 H -0.03 0.40 -0.52 -0.55 8.25 7.54 2ywrA1 ILE 44 HA -0.03 0.05 0.31 -0.75 4.18 3.76 2ywrA1 ILE 44 HB -0.02 0.17 -0.02 -0.04 1.89 1.98 2ywrA1 ILE 44 HG12 0.02 0.06 -0.09 -0.04 1.49 1.43 2ywrA1 ILE 44 HG13 0.01 -0.04 -0.12 -0.04 1.21 1.02 2ywrA1 ILE 44 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.72 2ywrA1 ILE 44 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2ywrA1 GLU 45 H -0.21 0.29 -0.21 -0.55 8.60 7.93 2ywrA1 GLU 45 HA -0.11 0.05 0.45 -0.75 4.29 3.93 2ywrA1 GLU 45 HB2 -0.79 0.15 0.14 -0.04 2.09 1.55 2ywrA1 GLU 45 HB3 -0.23 -0.02 0.04 -0.04 1.99 1.74 2ywrA1 GLU 45 HG2 -0.04 0.01 0.01 -0.04 2.34 2.27 2ywrA1 GLU 45 HG3 -0.07 0.01 0.02 -0.04 2.34 2.27 2ywrA1 ARG 46 H -0.32 0.33 -0.28 -0.55 8.46 7.64 2ywrA1 ARG 46 HA -0.07 0.03 0.37 -0.75 4.34 3.92 2ywrA1 ARG 46 HB2 -0.08 0.19 0.09 -0.04 1.90 2.05 2ywrA1 ARG 46 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2ywrA1 ARG 46 HG2 -0.07 -0.02 -0.01 -0.04 1.67 1.52 2ywrA1 ARG 46 HG3 -0.38 0.10 -0.02 -0.04 1.67 1.33 2ywrA1 ARG 46 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 2ywrA1 ARG 46 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2ywrA1 CYS 47 H -0.06 0.35 -0.27 -0.55 8.50 7.97 2ywrA1 CYS 47 HA 0.02 0.02 0.36 -0.75 4.58 4.23 2ywrA1 CYS 47 HB2 -0.03 0.10 0.10 -0.04 2.97 3.11 2ywrA1 CYS 47 HB3 -0.01 0.39 -0.01 -0.04 2.97 3.29 2ywrA1 LYS 48 H -0.05 0.35 -0.24 -0.55 8.42 7.93 2ywrA1 LYS 48 HA -0.02 0.04 0.45 -0.75 4.32 4.03 2ywrA1 LYS 48 HB2 -0.05 0.10 0.15 -0.04 1.87 2.03 2ywrA1 LYS 48 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2ywrA1 LYS 48 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.40 2ywrA1 LYS 48 HG3 -0.04 0.31 0.11 -0.04 1.46 1.80 2ywrA1 LYS 48 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 2ywrA1 LYS 48 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2ywrA1 LYS 48 HE2 -0.02 -0.03 -0.17 -0.04 2.99 2.72 2ywrA1 LYS 48 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2ywrA1 LYS 49 H -0.06 0.46 -0.15 -0.55 8.42 8.11 2ywrA1 LYS 49 HA -0.11 0.02 0.41 -0.75 4.32 3.89 2ywrA1 LYS 49 HB2 -0.13 0.09 0.10 -0.04 1.87 1.88 2ywrA1 LYS 49 HB3 -0.27 -0.05 0.07 -0.04 1.79 1.50 2ywrA1 LYS 49 HG2 -0.07 -0.05 0.03 -0.04 1.46 1.32 2ywrA1 LYS 49 HG3 -0.08 0.18 0.08 -0.04 1.46 1.60 2ywrA1 LYS 49 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 2ywrA1 LYS 49 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 2ywrA1 LYS 49 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2ywrA1 LYS 49 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.93 2ywrA1 HIS 50 H 0.03 0.25 -0.52 -0.55 8.41 7.63 2ywrA1 HIS 50 HA -0.02 0.19 0.91 -0.75 4.63 4.95 2ywrA1 HIS 50 HB2 -0.04 0.03 0.01 -0.04 3.26 3.23 2ywrA1 HIS 50 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.21 2ywrA1 HIS 50 HD2 -0.05 0.15 -0.02 -0.04 6.97 7.01 2ywrA1 HIS 50 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.61 2ywrA1 ASN 51 H -0.00 0.28 -0.18 -0.55 8.53 8.08 2ywrA1 ASN 51 HA -0.00 -0.01 0.32 -0.75 4.76 4.32 2ywrA1 ASN 51 HB2 -0.00 -0.03 -0.21 -0.04 2.88 2.59 2ywrA1 ASN 51 HB3 0.01 0.13 0.14 -0.04 2.79 3.04 2ywrA1 ASN 51 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 2ywrA1 ASN 51 HD22 0.00 0.03 0.07 -0.04 7.74 7.80 2ywrA1 VAL 52 H 0.02 0.53 0.01 -0.55 8.24 8.25 2ywrA1 VAL 52 HA 0.00 0.21 0.81 -0.75 4.13 4.39 2ywrA1 VAL 52 HB 0.00 -0.15 0.04 -0.04 2.12 1.97 2ywrA1 VAL 52 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.79 2ywrA1 VAL 52 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2ywrA1 GLU 53 H -0.01 0.25 0.06 -0.55 8.60 8.35 2ywrA1 GLU 53 HA -0.01 0.00 0.40 -0.75 4.29 3.93 2ywrA1 GLU 53 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 2ywrA1 GLU 53 HB3 -0.01 0.20 0.15 -0.04 1.99 2.29 2ywrA1 GLU 53 HG2 -0.01 -0.08 -0.24 -0.04 2.34 1.98 2ywrA1 GLU 53 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2ywrA1 CYS 54 H -0.00 0.20 0.24 -0.55 8.50 8.39 2ywrA1 CYS 54 HA -0.01 0.26 1.02 -0.75 4.58 5.10 2ywrA1 CYS 54 HB2 -0.01 0.08 -0.13 -0.04 2.97 2.87 2ywrA1 CYS 54 HB3 -0.01 -0.02 0.07 -0.04 2.97 2.97 2ywrA1 LYS 55 H 0.01 0.70 0.39 -0.55 8.42 8.95 2ywrA1 LYS 55 HA 0.02 0.15 0.92 -0.75 4.32 4.65 2ywrA1 LYS 55 HB2 0.02 0.01 0.06 -0.04 1.87 1.91 2ywrA1 LYS 55 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 2ywrA1 LYS 55 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2ywrA1 LYS 55 HG3 0.01 -0.02 -0.36 -0.04 1.46 1.04 2ywrA1 LYS 55 HD2 0.01 -0.00 -0.11 -0.04 1.69 1.54 2ywrA1 LYS 55 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 2ywrA1 LYS 55 HE2 0.00 0.03 -0.09 -0.04 2.99 2.90 2ywrA1 LYS 55 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2ywrA1 VAL 56 H 0.04 0.21 0.12 -0.55 8.24 8.06 2ywrA1 VAL 56 HA 0.08 0.25 0.91 -0.75 4.13 4.61 2ywrA1 VAL 56 HB 0.05 -0.00 0.14 -0.04 2.12 2.27 2ywrA1 VAL 56 HG13 0.07 -0.03 -0.31 -0.04 0.97 0.65 2ywrA1 VAL 56 HG23 0.03 0.00 -0.10 -0.04 0.95 0.84 2ywrA1 ILE 57 H 0.15 0.56 0.17 -0.55 8.25 8.58 2ywrA1 ILE 57 HA 0.22 0.12 0.86 -0.75 4.18 4.63 2ywrA1 ILE 57 HB 0.20 -0.03 0.06 -0.04 1.89 2.08 2ywrA1 ILE 57 HG12 0.16 0.03 -0.12 -0.04 1.49 1.52 2ywrA1 ILE 57 HG13 0.10 -0.15 -0.59 -0.04 1.21 0.54 2ywrA1 ILE 57 HG23 0.43 0.03 -0.12 -0.04 0.93 1.24 2ywrA1 ILE 57 HD13 0.04 0.05 -0.07 -0.04 0.88 0.85 2ywrA1 GLN 58 H 0.20 0.18 0.06 -0.55 8.47 8.37 2ywrA1 GLN 58 HA 0.14 0.22 0.95 -0.75 4.36 4.91 2ywrA1 GLN 58 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 2ywrA1 GLN 58 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 2ywrA1 GLN 58 HG2 0.07 0.17 -0.20 -0.04 2.40 2.39 2ywrA1 GLN 58 HG3 0.08 0.00 -0.20 -0.04 2.39 2.23 2ywrA1 GLN 58 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2ywrA1 GLN 58 HE22 0.03 0.05 -0.06 -0.04 7.69 7.66 2ywrA1 ARG 59 H -0.23 0.21 0.22 -0.55 8.46 8.11 2ywrA1 ARG 59 HA -0.95 0.10 0.36 -0.75 4.34 3.10 2ywrA1 ARG 59 HB2 -0.80 0.03 0.14 -0.04 1.90 1.23 2ywrA1 ARG 59 HB3 -0.28 -0.04 0.17 -0.04 1.80 1.61 2ywrA1 ARG 59 HG2 -0.20 -0.02 -0.03 -0.04 1.67 1.39 2ywrA1 ARG 59 HG3 -0.17 0.07 -0.31 -0.04 1.67 1.22 2ywrA1 ARG 59 HD2 -0.42 0.03 0.02 -0.04 3.22 2.81 2ywrA1 ARG 59 HD3 -0.38 -0.02 0.01 -0.04 3.22 2.79 2ywrA1 LYS 60 H -0.08 0.05 -0.15 -0.55 8.42 7.68 2ywrA1 LYS 60 HA -0.04 0.15 0.35 -0.75 4.32 4.02 2ywrA1 LYS 60 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 2ywrA1 LYS 60 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.76 2ywrA1 LYS 60 HG2 -0.03 -0.10 -0.05 -0.04 1.46 1.24 2ywrA1 LYS 60 HG3 -0.04 0.08 -0.33 -0.04 1.46 1.13 2ywrA1 LYS 60 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2ywrA1 LYS 60 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2ywrA1 LYS 60 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2ywrA1 LYS 60 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 2ywrA1 GLU 61 H -0.03 0.37 -0.64 -0.55 8.60 7.75 2ywrA1 GLU 61 HA -0.19 0.08 0.51 -0.75 4.29 3.93 2ywrA1 GLU 61 HB2 -0.42 0.17 0.07 -0.04 2.09 1.87 2ywrA1 GLU 61 HB3 -0.45 -0.02 0.14 -0.04 1.99 1.62 2ywrA1 GLU 61 HG2 -0.10 0.01 -0.03 -0.04 2.34 2.19 2ywrA1 GLU 61 HG3 -0.05 -0.14 -0.03 -0.04 2.34 2.08 2ywrA1 PHE 62 H 0.07 0.49 -0.38 -0.55 8.34 7.97 2ywrA1 PHE 62 HA 0.05 0.16 0.82 -0.75 4.62 4.90 2ywrA1 PHE 62 HB2 0.11 0.06 -0.01 -0.04 3.15 3.27 2ywrA1 PHE 62 HB3 0.11 -0.15 -0.04 -0.04 3.06 2.94 2ywrA1 PHE 62 HD2 0.14 -0.00 -0.09 -0.04 7.28 7.29 2ywrA1 PHE 62 HE2 0.19 -0.04 -0.09 -0.04 7.38 7.41 2ywrA1 PHE 62 HZ 0.11 -0.00 -0.03 -0.04 7.32 7.36 2ywrA1 PRO 63 HA 0.06 0.12 0.47 -0.51 4.44 4.58 2ywrA1 PRO 63 HB2 0.08 -0.07 0.09 -0.04 2.28 2.34 2ywrA1 PRO 63 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 2ywrA1 PRO 63 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2ywrA1 PRO 63 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 2ywrA1 PRO 63 HD2 0.16 0.01 0.20 -0.04 3.68 4.01 2ywrA1 PRO 63 HD3 0.08 0.23 0.16 -0.04 3.65 4.08 2ywrA1 SER 64 H 0.15 0.09 -0.06 -0.55 8.46 8.10 2ywrA1 SER 64 HA 0.08 0.29 0.95 -0.75 4.49 5.06 2ywrA1 SER 64 HB2 0.08 -0.12 0.11 -0.04 3.95 3.97 2ywrA1 SER 64 HB3 0.07 0.12 -0.00 -0.04 3.93 4.08 2ywrA1 LYS 65 H 0.08 0.20 0.17 -0.55 8.42 8.32 2ywrA1 LYS 65 HA 0.19 0.18 0.46 -0.75 4.32 4.39 2ywrA1 LYS 65 HB2 0.09 0.09 0.13 -0.04 1.87 2.13 2ywrA1 LYS 65 HB3 0.09 -0.04 0.12 -0.04 1.79 1.92 2ywrA1 LYS 65 HG2 0.16 -0.07 -0.12 -0.04 1.46 1.39 2ywrA1 LYS 65 HG3 0.22 0.05 0.05 -0.04 1.46 1.74 2ywrA1 LYS 65 HD2 0.08 0.03 0.03 -0.04 1.69 1.78 2ywrA1 LYS 65 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.68 2ywrA1 LYS 65 HE2 0.12 -0.16 0.03 -0.04 2.99 2.94 2ywrA1 LYS 65 HE3 0.13 0.04 0.06 -0.04 2.99 3.17 2ywrA1 LYS 66 H 0.09 0.08 -0.09 -0.55 8.42 7.94 2ywrA1 LYS 66 HA 0.09 0.06 0.34 -0.75 4.32 4.05 2ywrA1 LYS 66 HB2 0.07 0.01 0.09 -0.04 1.87 2.00 2ywrA1 LYS 66 HB3 0.07 -0.04 0.05 -0.04 1.79 1.83 2ywrA1 LYS 66 HG2 0.06 0.06 -0.27 -0.04 1.46 1.27 2ywrA1 LYS 66 HG3 0.07 0.00 0.00 -0.04 1.46 1.49 2ywrA1 LYS 66 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 2ywrA1 LYS 66 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 2ywrA1 LYS 66 HE2 0.04 0.02 -0.03 -0.04 2.99 2.99 2ywrA1 LYS 66 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 2ywrA1 GLU 67 H 0.08 0.05 -0.28 -0.55 8.60 7.90 2ywrA1 GLU 67 HA 0.00 0.08 0.39 -0.75 4.29 4.01 2ywrA1 GLU 67 HB2 0.14 -0.10 0.03 -0.04 2.09 2.11 2ywrA1 GLU 67 HB3 0.17 0.12 -0.23 -0.04 1.99 2.01 2ywrA1 GLU 67 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 2ywrA1 GLU 67 HG3 0.09 -0.05 0.01 -0.04 2.34 2.35 2ywrA1 PHE 68 H 0.06 0.22 -0.38 -0.55 8.34 7.69 2ywrA1 PHE 68 HA -1.35 0.09 0.44 -0.75 4.62 3.05 2ywrA1 PHE 68 HB2 -0.03 0.08 0.07 -0.04 3.15 3.23 2ywrA1 PHE 68 HB3 -0.06 0.02 0.18 -0.04 3.06 3.16 2ywrA1 PHE 68 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.11 2ywrA1 PHE 68 HE2 0.12 0.05 -0.27 -0.04 7.38 7.25 2ywrA1 PHE 68 HZ 0.18 -0.00 -0.05 -0.04 7.32 7.40 2ywrA1 GLU 69 H 0.00 0.58 -0.10 -0.55 8.60 8.53 2ywrA1 GLU 69 HA -0.30 0.07 0.23 -0.75 4.29 3.54 2ywrA1 GLU 69 HB2 0.09 0.04 -0.01 -0.04 2.09 2.17 2ywrA1 GLU 69 HB3 0.21 -0.06 -0.15 -0.04 1.99 1.95 2ywrA1 GLU 69 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 2ywrA1 GLU 69 HG3 0.15 0.20 0.02 -0.04 2.34 2.67 2ywrA1 GLU 70 H -0.03 0.40 -0.23 -0.55 8.60 8.19 2ywrA1 GLU 70 HA 0.03 0.07 0.43 -0.75 4.29 4.07 2ywrA1 GLU 70 HB2 -0.03 0.01 0.15 -0.04 2.09 2.17 2ywrA1 GLU 70 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.87 2ywrA1 GLU 70 HG2 0.07 0.20 0.06 -0.04 2.34 2.63 2ywrA1 GLU 70 HG3 0.05 -0.12 -0.06 -0.04 2.34 2.17 2ywrA1 ARG 71 H -0.23 0.50 -0.34 -0.55 8.46 7.85 2ywrA1 ARG 71 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 2ywrA1 ARG 71 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.82 2ywrA1 ARG 71 HB3 -0.43 0.20 0.11 -0.04 1.80 1.63 2ywrA1 ARG 71 HG2 0.33 -0.03 0.03 -0.04 1.67 1.96 2ywrA1 ARG 71 HG3 0.04 -0.00 0.06 -0.04 1.67 1.73 2ywrA1 ARG 71 HD2 0.05 -0.04 0.02 -0.04 3.22 3.22 2ywrA1 ARG 71 HD3 0.02 -0.01 0.08 -0.04 3.22 3.27 2ywrA1 ALA 73 HA 0.00 -0.07 0.25 -0.75 4.34 3.77 2ywrA1 ALA 73 HB3 -0.37 0.01 0.14 -0.04 1.41 1.14 2ywrA1 LEU 74 H -0.15 0.75 0.38 -0.55 8.37 8.80 2ywrA1 LEU 74 HA -0.20 0.05 0.43 -0.75 4.35 3.88 2ywrA1 LEU 74 HB2 -0.15 0.08 0.17 -0.04 1.64 1.70 2ywrA1 LEU 74 HB3 -0.07 -0.10 0.19 -0.04 1.64 1.62 2ywrA1 LEU 74 HG -0.05 -0.01 -0.23 -0.04 1.64 1.31 2ywrA1 LEU 74 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.81 2ywrA1 LEU 74 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2ywrA1 GLU 75 H -0.04 0.16 -0.31 -0.55 8.60 7.87 2ywrA1 GLU 75 HA -0.02 0.06 0.32 -0.75 4.29 3.89 2ywrA1 GLU 75 HB2 -0.01 0.07 -0.15 -0.04 2.09 1.96 2ywrA1 GLU 75 HB3 -0.00 0.01 -0.11 -0.04 1.99 1.85 2ywrA1 GLU 75 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2ywrA1 GLU 75 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 2ywrA1 LEU 76 H 0.01 0.17 -0.60 -0.55 8.37 7.41 2ywrA1 LEU 76 HA -0.01 0.06 0.39 -0.75 4.35 4.04 2ywrA1 LEU 76 HB2 0.14 0.19 0.01 -0.04 1.64 1.94 2ywrA1 LEU 76 HB3 -0.01 0.00 -0.11 -0.04 1.64 1.48 2ywrA1 LEU 76 HG 0.00 -0.05 -0.15 -0.04 1.64 1.41 2ywrA1 LEU 76 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2ywrA1 LEU 76 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.61 2ywrA1 LYS 77 H -0.00 0.62 -0.07 -0.55 8.42 8.42 2ywrA1 LYS 77 HA 0.02 0.09 0.39 -0.75 4.32 4.07 2ywrA1 LYS 77 HB2 -0.14 0.05 0.17 -0.04 1.87 1.91 2ywrA1 LYS 77 HB3 -0.12 -0.05 -0.00 -0.04 1.79 1.58 2ywrA1 LYS 77 HG2 -0.23 0.16 0.01 -0.04 1.46 1.35 2ywrA1 LYS 77 HG3 -0.38 -0.08 -0.03 -0.04 1.46 0.93 2ywrA1 LYS 77 HD2 -0.18 -0.05 0.02 -0.04 1.69 1.44 2ywrA1 LYS 77 HD3 -0.08 0.06 -0.03 -0.04 1.68 1.58 2ywrA1 LYS 77 HE2 -1.40 -0.06 -0.09 -0.04 2.99 1.40 2ywrA1 LYS 77 HE3 -0.47 -0.09 0.01 -0.04 2.99 2.40 2ywrA1 LYS 78 H -0.03 0.57 -0.22 -0.55 8.42 8.18 2ywrA1 LYS 78 HA -0.03 0.01 0.38 -0.75 4.32 3.93 2ywrA1 LYS 78 HB2 -0.02 0.12 0.05 -0.04 1.87 1.98 2ywrA1 LYS 78 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 2ywrA1 LYS 78 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 2ywrA1 LYS 78 HG3 -0.04 0.20 0.03 -0.04 1.46 1.61 2ywrA1 LYS 78 HD2 -0.02 -0.06 -0.21 -0.04 1.69 1.35 2ywrA1 LYS 78 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2ywrA1 LYS 78 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2ywrA1 LYS 78 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2ywrA1 LYS 79 H -0.01 0.30 -0.62 -0.55 8.42 7.53 2ywrA1 LYS 79 HA -0.01 0.11 0.66 -0.75 4.32 4.33 2ywrA1 LYS 79 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.85 2ywrA1 LYS 79 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2ywrA1 LYS 79 HG2 -0.01 0.17 -0.04 -0.04 1.46 1.54 2ywrA1 LYS 79 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.25 2ywrA1 LYS 79 HD2 -0.01 0.05 -0.16 -0.04 1.69 1.52 2ywrA1 LYS 79 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.48 2ywrA1 LYS 79 HE2 -0.01 0.21 0.06 -0.04 2.99 3.21 2ywrA1 LYS 79 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.98 2ywrA1 GLY 80 H -0.00 0.50 -0.42 -0.55 8.43 7.95 2ywrA1 GLY 80 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 2ywrA1 GLY 80 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 2ywrA1 VAL 81 H 0.03 0.35 -0.26 -0.55 8.24 7.80 2ywrA1 VAL 81 HA -0.01 0.03 0.20 -0.75 4.13 3.59 2ywrA1 VAL 81 HB 0.03 -0.03 -0.15 -0.04 2.12 1.93 2ywrA1 VAL 81 HG13 -0.14 -0.05 -0.31 -0.04 0.97 0.42 2ywrA1 VAL 81 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 2ywrA1 GLU 82 H -0.01 0.73 0.42 -0.55 8.60 9.19 2ywrA1 GLU 82 HA 0.09 0.14 0.80 -0.75 4.29 4.57 2ywrA1 GLU 82 HB2 0.01 0.02 0.18 -0.04 2.09 2.25 2ywrA1 GLU 82 HB3 0.03 -0.04 0.10 -0.04 1.99 2.03 2ywrA1 GLU 82 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2ywrA1 GLU 82 HG3 0.02 0.25 0.01 -0.04 2.34 2.58 2ywrA1 LEU 83 H -0.08 0.25 0.30 -0.55 8.37 8.30 2ywrA1 LEU 83 HA -0.21 0.31 0.97 -0.75 4.35 4.67 2ywrA1 LEU 83 HB2 -0.26 0.07 -0.09 -0.04 1.64 1.31 2ywrA1 LEU 83 HB3 -0.16 -0.06 0.04 -0.04 1.64 1.42 2ywrA1 LEU 83 HG -0.28 -0.06 -0.39 -0.04 1.64 0.87 2ywrA1 LEU 83 HD13 -0.85 0.05 -0.07 -0.04 0.93 0.01 2ywrA1 LEU 83 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.43 2ywrA1 VAL 84 H -0.27 0.83 0.36 -0.55 8.24 8.61 2ywrA1 VAL 84 HA -0.25 0.17 0.99 -0.75 4.13 4.29 2ywrA1 VAL 84 HB -0.26 -0.03 0.22 -0.04 2.12 2.00 2ywrA1 VAL 84 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.60 2ywrA1 VAL 84 HG23 -1.05 0.02 -0.17 -0.04 0.95 -0.29 2ywrA1 VAL 85 H -0.15 0.75 0.42 -0.55 8.24 8.71 2ywrA1 VAL 85 HA -0.11 0.21 1.08 -0.75 4.13 4.55 2ywrA1 VAL 85 HB -0.08 -0.03 0.10 -0.04 2.12 2.07 2ywrA1 VAL 85 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.58 2ywrA1 VAL 85 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.59 2ywrA1 LEU 86 H -0.07 0.79 0.40 -0.55 8.37 8.94 2ywrA1 LEU 86 HA -0.09 0.12 0.94 -0.75 4.35 4.56 2ywrA1 LEU 86 HB2 -0.02 0.12 0.33 -0.04 1.64 2.03 2ywrA1 LEU 86 HB3 0.08 -0.16 0.10 -0.04 1.64 1.62 2ywrA1 LEU 86 HG -0.12 -0.02 0.04 -0.04 1.64 1.49 2ywrA1 LEU 86 HD13 -0.16 0.02 -0.16 -0.04 0.93 0.59 2ywrA1 LEU 86 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 2ywrA1 ALA 87 H 0.02 0.80 0.27 -0.55 8.40 8.94 2ywrA1 ALA 87 HA 0.05 0.15 0.93 -0.75 4.34 4.71 2ywrA1 ALA 87 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 2ywrA1 GLY 88 H 0.08 0.29 0.08 -0.55 8.43 8.33 2ywrA1 GLY 88 HA2 0.06 0.10 0.38 -0.51 4.01 4.03 2ywrA1 GLY 88 HA3 0.07 -0.10 0.64 -0.51 4.01 4.11 2ywrA1 PHE 89 H 0.20 -0.01 -0.28 -0.55 8.34 7.69 2ywrA1 PHE 89 HA 0.00 0.03 0.04 -0.75 4.62 3.93 2ywrA1 PHE 89 HB2 -0.03 0.10 -0.15 -0.04 3.15 3.03 2ywrA1 PHE 89 HB3 -0.03 0.02 0.05 -0.04 3.06 3.07 2ywrA1 PHE 89 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.03 2ywrA1 PHE 89 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 2ywrA1 PHE 89 HZ 0.06 0.00 -0.07 -0.04 7.32 7.26 2ywrA1 ARG 91 HA -0.19 -0.04 0.23 -0.75 4.34 3.58 2ywrA1 ARG 91 HB2 -0.42 -0.02 -0.06 -0.04 1.90 1.36 2ywrA1 ARG 91 HB3 0.05 0.02 -0.04 -0.04 1.80 1.80 2ywrA1 ARG 91 HG2 -0.53 -0.04 0.04 -0.04 1.67 1.08 2ywrA1 ARG 91 HG3 0.14 0.05 0.01 -0.04 1.67 1.82 2ywrA1 ARG 91 HD2 -0.08 0.02 0.04 -0.04 3.22 3.15 2ywrA1 ARG 91 HD3 -0.14 -0.01 0.07 -0.04 3.22 3.10 2ywrA1 ILE 92 H 0.00 0.11 0.07 -0.55 8.25 7.88 2ywrA1 ILE 92 HA 0.05 0.15 0.80 -0.75 4.18 4.43 2ywrA1 ILE 92 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 2ywrA1 ILE 92 HG12 0.02 0.04 -0.07 -0.04 1.49 1.45 2ywrA1 ILE 92 HG13 -0.00 -0.05 -0.16 -0.04 1.21 0.96 2ywrA1 ILE 92 HG23 0.05 0.01 -0.20 -0.04 0.93 0.76 2ywrA1 ILE 92 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 2ywrA1 LEU 93 H 0.08 0.18 0.09 -0.55 8.37 8.17 2ywrA1 LEU 93 HA 0.06 0.06 0.53 -0.75 4.35 4.24 2ywrA1 LEU 93 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 2ywrA1 LEU 93 HB3 0.03 -0.00 -0.03 -0.04 1.64 1.60 2ywrA1 LEU 93 HG 0.06 0.03 -0.12 -0.04 1.64 1.57 2ywrA1 LEU 93 HD13 -0.34 0.01 -0.08 -0.04 0.93 0.48 2ywrA1 LEU 93 HD23 -0.48 0.01 -0.13 -0.04 0.89 0.25 2ywrA1 SER 94 H 0.13 0.08 0.15 -0.55 8.46 8.27 2ywrA1 SER 94 HA 0.11 0.32 0.85 -0.75 4.49 5.01 2ywrA1 SER 94 HB2 0.10 0.00 0.15 -0.04 3.95 4.17 2ywrA1 SER 94 HB3 0.10 0.13 -0.01 -0.04 3.93 4.10 2ywrA1 HIS 95 H 0.19 0.23 0.12 -0.55 8.41 8.40 2ywrA1 HIS 95 HA 0.04 0.08 0.33 -0.75 4.63 4.33 2ywrA1 HIS 95 HB2 0.02 0.02 0.13 -0.04 3.26 3.39 2ywrA1 HIS 95 HB3 0.01 0.02 0.01 -0.04 3.20 3.20 2ywrA1 HIS 95 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.91 2ywrA1 HIS 95 HE1 -0.07 0.06 -0.02 -0.04 7.75 7.67 2ywrA1 ASN 96 H 0.14 -0.01 -0.39 -0.55 8.53 7.73 2ywrA1 ASN 96 HA 0.06 0.10 0.29 -0.75 4.76 4.46 2ywrA1 ASN 96 HB2 0.13 -0.09 -0.02 -0.04 2.88 2.86 2ywrA1 ASN 96 HB3 0.12 0.13 -0.05 -0.04 2.79 2.95 2ywrA1 ASN 96 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 2ywrA1 ASN 96 HD22 0.09 -0.02 -0.05 -0.04 7.74 7.72 2ywrA1 PHE 97 H 0.23 0.20 -0.32 -0.55 8.34 7.90 2ywrA1 PHE 97 HA 0.21 0.27 0.68 -0.75 4.62 5.02 2ywrA1 PHE 97 HB2 0.03 -0.05 -0.02 -0.04 3.15 3.07 2ywrA1 PHE 97 HB3 0.05 -0.07 0.08 -0.04 3.06 3.08 2ywrA1 PHE 97 HD2 0.01 0.13 -0.17 -0.04 7.28 7.22 2ywrA1 PHE 97 HE2 -0.12 0.05 -0.05 -0.04 7.38 7.21 2ywrA1 PHE 97 HZ -0.31 -0.02 -0.08 -0.04 7.32 6.86 2ywrA1 LEU 98 H 0.21 0.40 0.02 -0.55 8.37 8.46 2ywrA1 LEU 98 HA 0.18 0.09 0.27 -0.75 4.35 4.15 2ywrA1 LEU 98 HB2 -0.04 -0.09 -0.10 -0.04 1.64 1.37 2ywrA1 LEU 98 HB3 0.03 0.04 -0.07 -0.04 1.64 1.60 2ywrA1 LEU 98 HG 0.20 0.03 -0.21 -0.04 1.64 1.62 2ywrA1 LEU 98 HD13 0.09 0.01 -0.35 -0.04 0.93 0.64 2ywrA1 LEU 98 HD23 0.21 0.03 -0.11 -0.04 0.89 0.98 2ywrA1 LYS 99 H -0.32 0.47 -0.30 -0.55 8.42 7.72 2ywrA1 LYS 99 HA -0.36 -0.01 0.29 -0.75 4.32 3.49 2ywrA1 LYS 99 HB2 -0.35 -0.03 0.03 -0.04 1.87 1.48 2ywrA1 LYS 99 HB3 -0.71 -0.06 0.07 -0.04 1.79 1.05 2ywrA1 LYS 99 HG2 -0.49 0.15 -0.14 -0.04 1.46 0.94 2ywrA1 LYS 99 HG3 -1.10 0.05 -0.26 -0.04 1.46 0.10 2ywrA1 LYS 99 HD2 -0.30 -0.04 -0.07 -0.04 1.69 1.24 2ywrA1 LYS 99 HD3 -0.10 -0.10 -0.08 -0.04 1.68 1.36 2ywrA1 LYS 99 HE2 -0.30 0.15 0.05 -0.04 2.99 2.85 2ywrA1 LYS 99 HE3 -1.06 0.03 -0.04 -0.04 2.99 1.88 2ywrA1 TYR 100 H -0.30 0.33 -0.51 -0.55 8.29 7.26 2ywrA1 TYR 100 HA -0.35 0.07 0.51 -0.75 4.56 4.03 2ywrA1 TYR 100 HB2 -0.70 0.16 0.06 -0.04 3.06 2.53 2ywrA1 TYR 100 HB3 -0.94 -0.00 0.02 -0.04 2.98 2.01 2ywrA1 TYR 100 HD2 -0.28 0.07 0.06 -0.04 7.15 6.96 2ywrA1 TYR 100 HE2 -0.10 0.00 0.03 -0.04 6.85 6.74 2ywrA1 PHE 101 H -0.05 0.26 -0.33 -0.55 8.34 7.66 2ywrA1 PHE 101 HA -0.06 0.28 0.80 -0.75 4.62 4.88 2ywrA1 PHE 101 HB2 -0.08 -0.11 0.02 -0.04 3.15 2.94 2ywrA1 PHE 101 HB3 -0.07 0.02 -0.04 -0.04 3.06 2.93 2ywrA1 PHE 101 HD2 -0.33 0.08 -0.14 -0.04 7.28 6.85 2ywrA1 PHE 101 HE2 -0.44 0.12 -0.12 -0.04 7.38 6.90 2ywrA1 PHE 101 HZ -0.21 -0.04 -0.12 -0.04 7.32 6.91 2ywrA1 PRO 102 HA 0.01 -0.08 0.41 -0.51 4.44 4.27 2ywrA1 PRO 102 HB2 0.01 -0.00 0.01 -0.04 2.28 2.26 2ywrA1 PRO 102 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 2ywrA1 PRO 102 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2ywrA1 PRO 102 HG3 -0.03 0.02 0.04 -0.04 2.03 2.01 2ywrA1 PRO 102 HD2 -0.06 0.25 -0.08 -0.04 3.68 3.74 2ywrA1 PRO 102 HD3 -0.10 0.28 -0.23 -0.04 3.65 3.56 2ywrA1 ASN 103 H 0.05 0.09 0.25 -0.55 8.53 8.37 2ywrA1 ASN 103 HA 0.08 -0.04 0.38 -0.75 4.76 4.42 2ywrA1 ASN 103 HB2 0.08 0.23 -0.08 -0.04 2.88 3.07 2ywrA1 ASN 103 HB3 0.11 -0.02 0.19 -0.04 2.79 3.03 2ywrA1 ASN 103 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.93 2ywrA1 ASN 103 HD22 0.05 0.08 -0.12 -0.04 7.74 7.70 2ywrA1 LYS 104 H 0.08 0.55 -0.22 -0.55 8.42 8.27 2ywrA1 LYS 104 HA -0.07 0.18 0.85 -0.75 4.32 4.52 2ywrA1 LYS 104 HB2 0.17 -0.08 -0.09 -0.04 1.87 1.83 2ywrA1 LYS 104 HB3 0.00 0.12 0.28 -0.04 1.79 2.15 2ywrA1 LYS 104 HG2 0.08 0.34 -0.44 -0.04 1.46 1.40 2ywrA1 LYS 104 HG3 0.09 0.00 -0.05 -0.04 1.46 1.46 2ywrA1 LYS 104 HD2 0.11 0.16 -0.07 -0.04 1.69 1.85 2ywrA1 LYS 104 HD3 0.12 -0.05 -0.05 -0.04 1.68 1.65 2ywrA1 LYS 104 HE2 0.03 0.12 0.06 -0.04 2.99 3.17 2ywrA1 LYS 104 HE3 -0.15 -0.11 0.14 -0.04 2.99 2.83 2ywrA1 VAL 105 H 0.02 0.12 0.02 -0.55 8.24 7.86 2ywrA1 VAL 105 HA -0.10 0.29 1.06 -0.75 4.13 4.62 2ywrA1 VAL 105 HB 0.07 -0.02 0.20 -0.04 2.12 2.32 2ywrA1 VAL 105 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 2ywrA1 VAL 105 HG23 0.13 0.03 -0.09 -0.04 0.95 0.97 2ywrA1 ILE 106 H -0.11 0.71 0.38 -0.55 8.25 8.68 2ywrA1 ILE 106 HA -0.07 0.25 1.23 -0.75 4.18 4.83 2ywrA1 ILE 106 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 2ywrA1 ILE 106 HG12 -0.14 0.12 -0.05 -0.04 1.49 1.38 2ywrA1 ILE 106 HG13 -0.05 -0.15 -0.14 -0.04 1.21 0.82 2ywrA1 ILE 106 HG23 0.07 0.00 -0.32 -0.04 0.93 0.65 2ywrA1 ILE 106 HD13 0.07 0.00 -0.17 -0.04 0.88 0.75 2ywrA1 ASN 107 H -0.25 0.55 0.40 -0.55 8.53 8.68 2ywrA1 ASN 107 HA -0.05 0.18 0.95 -0.75 4.76 5.09 2ywrA1 ASN 107 HB2 -0.10 0.01 -0.15 -0.04 2.88 2.61 2ywrA1 ASN 107 HB3 -0.57 0.01 -0.03 -0.04 2.79 2.15 2ywrA1 ASN 107 HD21 0.29 0.03 -0.21 -0.04 7.03 7.09 2ywrA1 ASN 107 HD22 0.49 -0.04 -0.27 -0.04 7.74 7.88 2ywrA1 ILE 108 H 0.05 0.25 0.29 -0.55 8.25 8.30 2ywrA1 ILE 108 HA 0.13 0.34 1.09 -0.75 4.18 4.98 2ywrA1 ILE 108 HB 0.08 0.04 0.05 -0.04 1.89 2.01 2ywrA1 ILE 108 HG12 0.08 -0.09 -0.05 -0.04 1.49 1.39 2ywrA1 ILE 108 HG13 0.09 -0.01 -0.27 -0.04 1.21 0.98 2ywrA1 ILE 108 HG23 0.07 0.01 0.18 -0.04 0.93 1.15 2ywrA1 ILE 108 HD13 0.11 0.05 -0.10 -0.04 0.88 0.90 2ywrA1 HIS 109 H 0.27 0.77 0.40 -0.55 8.41 9.30 2ywrA1 HIS 109 HA 0.10 0.15 0.98 -0.75 4.63 5.11 2ywrA1 HIS 109 HB2 0.26 -0.04 -0.08 -0.04 3.26 3.37 2ywrA1 HIS 109 HB3 0.13 0.05 0.15 -0.04 3.20 3.49 2ywrA1 HIS 109 HD2 0.04 -0.02 -0.21 -0.04 6.97 6.74 2ywrA1 HIS 109 HE1 0.05 0.27 0.03 -0.04 7.75 8.05 2ywrA1 PRO 110 HA -0.03 0.14 0.63 -0.51 4.44 4.68 2ywrA1 PRO 110 HB2 -0.08 -0.02 0.24 -0.04 2.28 2.37 2ywrA1 PRO 110 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 2ywrA1 PRO 110 HG2 -0.32 0.01 0.09 -0.04 2.03 1.77 2ywrA1 PRO 110 HG3 -0.15 -0.06 0.13 -0.04 2.03 1.92 2ywrA1 PRO 110 HD2 -0.61 0.15 0.23 -0.04 3.68 3.41 2ywrA1 PRO 110 HD3 -0.11 0.12 0.17 -0.04 3.65 3.80 2ywrA1 SER 111 H 0.08 0.49 0.04 -0.55 8.46 8.53 2ywrA1 SER 111 HA 0.11 0.00 0.41 -0.75 4.49 4.26 2ywrA1 SER 111 HB2 0.31 -0.07 -0.04 -0.04 3.95 4.11 2ywrA1 SER 111 HB3 0.15 -0.02 -0.25 -0.04 3.93 3.76 2ywrA1 LEU 112 H 0.13 0.14 -0.10 -0.55 8.37 7.99 2ywrA1 LEU 112 HA 0.06 0.13 0.54 -0.75 4.35 4.33 2ywrA1 LEU 112 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2ywrA1 LEU 112 HB3 0.01 0.09 -0.02 -0.04 1.64 1.67 2ywrA1 LEU 112 HG 0.06 -0.19 -0.50 -0.04 1.64 0.97 2ywrA1 LEU 112 HD13 0.01 0.03 -0.14 -0.04 0.93 0.78 2ywrA1 LEU 112 HD23 -0.00 0.06 -0.23 -0.04 0.89 0.68 2ywrA1 ILE 113 H 0.06 0.20 -0.16 -0.55 8.25 7.80 2ywrA1 ILE 113 HA -0.04 0.13 0.19 -0.75 4.18 3.70 2ywrA1 ILE 113 HB -0.15 0.16 0.02 -0.04 1.89 1.88 2ywrA1 ILE 113 HG12 -0.13 -0.05 -0.15 -0.04 1.49 1.12 2ywrA1 ILE 113 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.03 2ywrA1 ILE 113 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.62 2ywrA1 ILE 113 HD13 -0.06 0.01 -0.42 -0.04 0.88 0.38 2ywrA1 PRO 114 HA -0.10 0.15 0.28 -0.51 4.44 4.26 2ywrA1 PRO 114 HB2 -0.09 -0.03 0.08 -0.04 2.28 2.21 2ywrA1 PRO 114 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 2ywrA1 PRO 114 HG2 -0.10 0.00 -0.07 -0.04 2.03 1.82 2ywrA1 PRO 114 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 2ywrA1 PRO 114 HD2 -0.06 0.12 0.16 -0.04 3.68 3.87 2ywrA1 PRO 114 HD3 -0.05 0.09 0.24 -0.04 3.65 3.88 2ywrA1 ALA 115 H -0.12 0.47 0.07 -0.55 8.40 8.28 2ywrA1 ALA 115 HA -0.40 0.02 0.54 -0.75 4.34 3.75 2ywrA1 ALA 115 HB3 -0.45 0.02 0.04 -0.04 1.41 0.98 2ywrA1 PHE 116 H -0.64 0.10 0.12 -0.55 8.34 7.36 2ywrA1 PHE 116 HA 0.01 0.03 0.32 -0.75 4.62 4.23 2ywrA1 PHE 116 HB2 0.05 0.05 -0.09 -0.04 3.15 3.11 2ywrA1 PHE 116 HB3 0.05 -0.02 0.11 -0.04 3.06 3.15 2ywrA1 PHE 116 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.15 2ywrA1 PHE 116 HE2 -0.14 0.04 -0.02 -0.04 7.38 7.22 2ywrA1 PHE 116 HZ -0.52 0.02 -0.00 -0.04 7.32 6.77 2ywrA1 GLN 117 H 0.03 0.06 -0.11 -0.55 8.47 7.90 2ywrA1 GLN 117 HA -0.08 0.09 0.43 -0.75 4.36 4.05 2ywrA1 GLN 117 HB2 -0.02 -0.09 -0.02 -0.04 2.15 1.97 2ywrA1 GLN 117 HB3 -0.10 0.06 0.04 -0.04 2.02 1.97 2ywrA1 GLN 117 HG2 -0.16 0.18 -0.03 -0.04 2.40 2.35 2ywrA1 GLN 117 HG3 -0.08 0.05 -0.27 -0.04 2.39 2.05 2ywrA1 GLN 117 HE21 -0.07 -0.14 -0.07 -0.04 6.97 6.65 2ywrA1 GLN 117 HE22 -0.12 0.27 -0.13 -0.04 7.69 7.67 2ywrA1 GLY 118 H -0.01 0.06 0.03 -0.55 8.43 7.97 2ywrA1 GLY 118 HA2 0.07 -0.03 0.27 -0.51 4.01 3.82 2ywrA1 GLY 118 HA3 0.08 0.14 0.52 -0.51 4.01 4.25 2ywrA1 LEU 119 H 0.08 0.10 0.11 -0.55 8.37 8.12 2ywrA1 LEU 119 HA 0.01 0.03 0.46 -0.75 4.35 4.09 2ywrA1 LEU 119 HB2 0.11 0.04 0.07 -0.04 1.64 1.82 2ywrA1 LEU 119 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.61 2ywrA1 LEU 119 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 2ywrA1 LEU 119 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2ywrA1 LEU 119 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2ywrA1 HIS 120 H -0.24 0.11 0.18 -0.55 8.41 7.92 2ywrA1 HIS 120 HA -0.01 -0.05 0.40 -0.75 4.63 4.22 2ywrA1 HIS 120 HB2 0.01 0.26 -0.16 -0.04 3.26 3.34 2ywrA1 HIS 120 HB3 -0.01 -0.12 0.23 -0.04 3.20 3.26 2ywrA1 HIS 120 HD2 0.01 0.04 -0.12 -0.04 6.97 6.86 2ywrA1 HIS 120 HE1 -0.00 0.01 0.03 -0.04 7.75 7.75 2ywrA1 ALA 121 H -0.01 0.15 -0.09 -0.55 8.40 7.90 2ywrA1 ALA 121 HA 0.08 0.14 0.28 -0.75 4.34 4.08 2ywrA1 ALA 121 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.40 2ywrA1 GLN 122 H -0.04 0.01 -0.12 -0.55 8.47 7.77 2ywrA1 GLN 122 HA -0.07 0.19 0.50 -0.75 4.36 4.21 2ywrA1 GLN 122 HB2 -0.01 -0.09 0.12 -0.04 2.15 2.13 2ywrA1 GLN 122 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2ywrA1 GLN 122 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.39 2ywrA1 GLN 122 HG3 -0.04 0.25 0.10 -0.04 2.39 2.65 2ywrA1 GLN 122 HE21 -0.05 -0.03 0.08 -0.04 6.97 6.93 2ywrA1 GLN 122 HE22 -0.04 0.05 0.09 -0.04 7.69 7.75 2ywrA1 LYS 123 H 0.02 0.07 -0.17 -0.55 8.42 7.78 2ywrA1 LYS 123 HA -0.04 -0.02 0.43 -0.75 4.32 3.93 2ywrA1 LYS 123 HB2 0.04 -0.11 0.15 -0.04 1.87 1.91 2ywrA1 LYS 123 HB3 0.01 0.21 0.10 -0.04 1.79 2.06 2ywrA1 LYS 123 HG2 -0.04 0.07 -0.01 -0.04 1.46 1.44 2ywrA1 LYS 123 HG3 -0.03 -0.12 0.11 -0.04 1.46 1.37 2ywrA1 LYS 123 HD2 -0.08 0.04 0.02 -0.04 1.69 1.63 2ywrA1 LYS 123 HD3 -0.09 -0.07 0.05 -0.04 1.68 1.53 2ywrA1 LYS 123 HE2 -0.43 -0.03 0.02 -0.04 2.99 2.51 2ywrA1 LYS 123 HE3 -0.09 0.05 0.04 -0.04 2.99 2.95 2ywrA1 GLN 124 H -0.07 0.49 -0.18 -0.55 8.47 8.17 2ywrA1 GLN 124 HA -0.06 0.01 0.37 -0.75 4.36 3.93 2ywrA1 GLN 124 HB2 -0.20 0.15 0.15 -0.04 2.15 2.21 2ywrA1 GLN 124 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.88 2ywrA1 GLN 124 HG2 0.08 -0.08 0.01 -0.04 2.40 2.37 2ywrA1 GLN 124 HG3 0.07 0.26 -0.02 -0.04 2.39 2.66 2ywrA1 GLN 124 HE21 0.17 0.38 -0.32 -0.04 6.97 7.16 2ywrA1 GLN 124 HE22 0.14 0.17 -0.52 -0.04 7.69 7.44 2ywrA1 ALA 125 H -0.52 0.49 -0.23 -0.55 8.40 7.60 2ywrA1 ALA 125 HA -1.24 0.00 0.42 -0.75 4.34 2.77 2ywrA1 ALA 125 HB3 -0.30 0.04 0.08 -0.04 1.41 1.19 2ywrA1 VAL 126 H -0.15 0.39 -0.18 -0.55 8.24 7.76 2ywrA1 VAL 126 HA -0.03 0.09 0.38 -0.75 4.13 3.81 2ywrA1 VAL 126 HB -0.05 -0.01 0.10 -0.04 2.12 2.11 2ywrA1 VAL 126 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 2ywrA1 VAL 126 HG23 -0.04 0.00 -0.26 -0.04 0.95 0.61 2ywrA1 GLU 127 H -0.05 0.57 -0.04 -0.55 8.60 8.53 2ywrA1 GLU 127 HA -0.01 0.04 0.41 -0.75 4.29 3.98 2ywrA1 GLU 127 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 2ywrA1 GLU 127 HB3 0.00 -0.04 0.05 -0.04 1.99 1.97 2ywrA1 GLU 127 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 2ywrA1 GLU 127 HG3 -0.03 0.28 0.09 -0.04 2.34 2.64 2ywrA1 PHE 128 H 0.10 0.45 -0.22 -0.55 8.34 8.11 2ywrA1 PHE 128 HA 0.05 -0.00 0.44 -0.75 4.62 4.36 2ywrA1 PHE 128 HB2 0.18 0.04 0.13 -0.04 3.15 3.46 2ywrA1 PHE 128 HB3 0.12 -0.02 0.13 -0.04 3.06 3.25 2ywrA1 PHE 128 HD2 0.19 -0.02 -0.19 -0.04 7.28 7.23 2ywrA1 PHE 128 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 2ywrA1 PHE 128 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 2ywrA1 GLY 129 H 0.12 0.38 -0.24 -0.55 8.43 8.15 2ywrA1 GLY 129 HA2 0.04 0.09 0.28 -0.51 4.01 3.91 2ywrA1 GLY 129 HA3 0.02 0.07 0.61 -0.51 4.01 4.20 2ywrA1 VAL 130 H 0.28 0.19 0.06 -0.55 8.24 8.22 2ywrA1 VAL 130 HA 0.25 0.06 0.43 -0.75 4.13 4.12 2ywrA1 VAL 130 HB 0.19 -0.08 0.13 -0.04 2.12 2.32 2ywrA1 VAL 130 HG13 0.31 -0.00 0.03 -0.04 0.97 1.27 2ywrA1 VAL 130 HG23 0.18 0.03 -0.09 -0.04 0.95 1.03 2ywrA1 LYS 131 H 0.05 0.08 0.20 -0.55 8.42 8.20 2ywrA1 LYS 131 HA -0.13 0.25 0.76 -0.75 4.32 4.44 2ywrA1 LYS 131 HB2 -0.24 -0.03 0.08 -0.04 1.87 1.64 2ywrA1 LYS 131 HB3 -0.39 -0.01 0.14 -0.04 1.79 1.50 2ywrA1 LYS 131 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 2ywrA1 LYS 131 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.35 2ywrA1 LYS 131 HD2 -0.09 -0.05 0.00 -0.04 1.69 1.52 2ywrA1 LYS 131 HD3 -0.06 0.13 -0.25 -0.04 1.68 1.46 2ywrA1 LYS 131 HE2 0.01 0.22 -0.02 -0.04 2.99 3.16 2ywrA1 LYS 131 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.83 2ywrA1 PHE 132 H 0.11 0.09 0.04 -0.55 8.34 8.04 2ywrA1 PHE 132 HA 0.02 0.24 0.89 -0.75 4.62 5.01 2ywrA1 PHE 132 HB2 0.02 -0.07 0.06 -0.04 3.15 3.13 2ywrA1 PHE 132 HB3 0.00 0.08 -0.03 -0.04 3.06 3.07 2ywrA1 PHE 132 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.07 2ywrA1 PHE 132 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 2ywrA1 PHE 132 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2ywrA1 SER 133 H 0.17 0.75 0.19 -0.55 8.46 9.02 2ywrA1 SER 133 HA 0.15 0.13 0.71 -0.75 4.49 4.73 2ywrA1 SER 133 HB2 0.08 0.01 -0.13 -0.04 3.95 3.87 2ywrA1 SER 133 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 2ywrA1 GLY 134 H 0.07 0.26 0.11 -0.55 8.43 8.33 2ywrA1 GLY 134 HA2 0.03 -0.03 0.25 -0.51 4.01 3.75 2ywrA1 GLY 134 HA3 -0.00 0.44 0.87 -0.51 4.01 4.81 2ywrA1 CYS 135 H 0.02 0.47 0.30 -0.55 8.50 8.74 2ywrA1 CYS 135 HA 0.08 0.18 1.00 -0.75 4.58 5.09 2ywrA1 CYS 135 HB2 0.09 0.00 -0.01 -0.04 2.97 3.02 2ywrA1 CYS 135 HB3 0.07 -0.06 -0.15 -0.04 2.97 2.79 2ywrA1 THR 136 H 0.16 0.58 0.49 -0.55 8.28 8.96 2ywrA1 THR 136 HA 0.13 0.29 1.25 -0.75 4.39 5.30 2ywrA1 THR 136 HB 0.19 -0.10 0.14 -0.04 4.32 4.51 2ywrA1 THR 136 HG23 0.13 0.02 -0.17 -0.04 1.22 1.16 2ywrA1 VAL 137 H 0.17 0.66 0.40 -0.55 8.24 8.91 2ywrA1 VAL 137 HA 0.14 0.29 1.11 -0.75 4.13 4.92 2ywrA1 VAL 137 HB 0.18 -0.04 0.20 -0.04 2.12 2.42 2ywrA1 VAL 137 HG13 0.14 0.01 -0.09 -0.04 0.97 0.99 2ywrA1 VAL 137 HG23 0.13 0.02 -0.20 -0.04 0.95 0.85 2ywrA1 HIS 138 H -0.11 0.48 0.34 -0.55 8.41 8.57 2ywrA1 HIS 138 HA 0.10 0.15 0.98 -0.75 4.63 5.11 2ywrA1 HIS 138 HB2 0.05 0.22 -0.20 -0.04 3.26 3.30 2ywrA1 HIS 138 HB3 0.06 -0.04 -0.27 -0.04 3.20 2.91 2ywrA1 HIS 138 HD2 0.10 0.07 -0.22 -0.04 6.97 6.87 2ywrA1 HIS 138 HE1 0.02 -0.08 -0.10 -0.04 7.75 7.54 2ywrA1 ILE 139 H 0.17 0.70 0.18 -0.55 8.25 8.75 2ywrA1 ILE 139 HA 0.05 0.19 0.72 -0.75 4.18 4.39 2ywrA1 ILE 139 HB 0.11 -0.06 0.13 -0.04 1.89 2.04 2ywrA1 ILE 139 HG12 0.15 -0.02 -0.08 -0.04 1.49 1.50 2ywrA1 ILE 139 HG13 0.13 0.01 -0.06 -0.04 1.21 1.26 2ywrA1 ILE 139 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 2ywrA1 ILE 139 HD13 0.24 0.01 -0.18 -0.04 0.88 0.91 2ywrA1 VAL 140 H 0.02 0.75 0.32 -0.55 8.24 8.79 2ywrA1 VAL 140 HA 0.14 -0.04 0.57 -0.75 4.13 4.05 2ywrA1 VAL 140 HB 0.05 0.02 0.04 -0.04 2.12 2.18 2ywrA1 VAL 140 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.89 2ywrA1 VAL 140 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 2ywrA1 ASP 141 H 0.11 0.11 0.17 -0.55 8.40 8.24 2ywrA1 ASP 141 HA 0.08 0.20 0.64 -0.75 4.63 4.79 2ywrA1 ASP 141 HB2 0.07 -0.11 0.18 -0.04 2.71 2.81 2ywrA1 ASP 141 HB3 0.07 0.15 -0.09 -0.04 2.70 2.79 2ywrA1 GLU 142 H 0.07 0.15 0.11 -0.55 8.60 8.38 2ywrA1 GLU 142 HA 0.07 0.26 0.52 -0.75 4.29 4.39 2ywrA1 GLU 142 HB2 0.06 0.00 0.12 -0.04 2.09 2.24 2ywrA1 GLU 142 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 2ywrA1 GLU 142 HG2 0.08 -0.03 0.06 -0.04 2.34 2.41 2ywrA1 GLU 142 HG3 0.10 0.01 -0.07 -0.04 2.34 2.34 2ywrA1 SER 143 H 0.05 -0.04 -0.36 -0.55 8.46 7.56 2ywrA1 SER 143 HA 0.02 0.18 0.56 -0.75 4.49 4.49 2ywrA1 SER 143 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.93 2ywrA1 SER 143 HB3 0.01 0.04 -0.06 -0.04 3.93 3.89 2ywrA1 VAL 144 H -0.01 0.20 0.02 -0.55 8.24 7.91 2ywrA1 VAL 144 HA 0.01 0.17 0.75 -0.75 4.13 4.31 2ywrA1 VAL 144 HB 0.01 0.05 0.04 -0.04 2.12 2.17 2ywrA1 VAL 144 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 2ywrA1 VAL 144 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2ywrA1 ASP 145 H -0.01 0.28 0.01 -0.55 8.40 8.13 2ywrA1 ASP 145 HA -0.39 0.02 0.15 -0.75 4.63 3.65 2ywrA1 ASP 145 HB2 -0.28 0.26 0.18 -0.04 2.71 2.82 2ywrA1 ASP 145 HB3 -0.63 0.04 0.11 -0.04 2.70 2.18 2ywrA1 ALA 146 H -0.08 -0.01 -0.35 -0.55 8.40 7.42 2ywrA1 ALA 146 HA -0.12 0.28 0.68 -0.75 4.34 4.42 2ywrA1 ALA 146 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 2ywrA1 GLY 147 H -0.01 0.00 -0.05 -0.55 8.43 7.83 2ywrA1 GLY 147 HA2 0.05 0.01 0.40 -0.51 4.01 3.96 2ywrA1 GLY 147 HA3 0.13 0.26 0.34 -0.51 4.01 4.22 2ywrA1 PRO 148 HA 0.05 0.20 0.49 -0.51 4.44 4.67 2ywrA1 PRO 148 HB2 0.09 -0.09 0.01 -0.04 2.28 2.25 2ywrA1 PRO 148 HB3 0.06 0.10 -0.19 -0.04 2.02 1.95 2ywrA1 PRO 148 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 2ywrA1 PRO 148 HG3 0.05 0.02 0.12 -0.04 2.03 2.18 2ywrA1 PRO 148 HD2 0.10 0.13 0.13 -0.04 3.68 3.99 2ywrA1 PRO 148 HD3 0.06 0.02 0.17 -0.04 3.65 3.87 2ywrA1 VAL 149 H 0.05 0.18 0.23 -0.55 8.24 8.16 2ywrA1 VAL 149 HA 0.14 0.09 0.83 -0.75 4.13 4.44 2ywrA1 VAL 149 HB 0.05 -0.02 0.15 -0.04 2.12 2.25 2ywrA1 VAL 149 HG13 0.08 0.00 -0.21 -0.04 0.97 0.80 2ywrA1 VAL 149 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 2ywrA1 ILE 150 H 0.15 0.53 0.40 -0.55 8.25 8.78 2ywrA1 ILE 150 HA 0.08 0.14 0.73 -0.75 4.18 4.37 2ywrA1 ILE 150 HB 0.19 0.00 0.09 -0.04 1.89 2.14 2ywrA1 ILE 150 HG12 0.15 -0.03 -0.17 -0.04 1.49 1.40 2ywrA1 ILE 150 HG13 0.22 -0.03 -0.19 -0.04 1.21 1.17 2ywrA1 ILE 150 HG23 0.17 -0.01 -0.17 -0.04 0.93 0.88 2ywrA1 ILE 150 HD13 0.07 0.01 -0.20 -0.04 0.88 0.73 2ywrA1 VAL 151 H 0.16 0.28 0.33 -0.55 8.24 8.46 2ywrA1 VAL 151 HA 0.12 0.33 0.80 -0.75 4.13 4.62 2ywrA1 VAL 151 HB 0.38 0.11 -0.16 -0.04 2.12 2.41 2ywrA1 VAL 151 HG13 0.26 -0.05 -0.06 -0.04 0.97 1.08 2ywrA1 VAL 151 HG23 0.22 0.01 -0.24 -0.04 0.95 0.90 2ywrA1 GLN 152 H 0.07 0.53 0.32 -0.55 8.47 8.84 2ywrA1 GLN 152 HA 0.07 0.24 1.07 -0.75 4.36 4.99 2ywrA1 GLN 152 HB2 0.01 -0.01 0.06 -0.04 2.15 2.18 2ywrA1 GLN 152 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2ywrA1 GLN 152 HG2 0.07 -0.00 0.08 -0.04 2.40 2.50 2ywrA1 GLN 152 HG3 0.06 -0.07 -0.36 -0.04 2.39 1.99 2ywrA1 GLN 152 HE21 0.01 0.28 -0.10 -0.04 6.97 7.12 2ywrA1 GLN 152 HE22 0.04 -0.12 -0.01 -0.04 7.69 7.56 2ywrA1 ALA 153 H -0.01 0.52 0.36 -0.55 8.40 8.72 2ywrA1 ALA 153 HA -0.23 0.36 1.09 -0.75 4.34 4.80 2ywrA1 ALA 153 HB3 -0.21 -0.03 0.02 -0.04 1.41 1.15 2ywrA1 VAL 154 H -0.34 0.68 0.35 -0.55 8.24 8.39 2ywrA1 VAL 154 HA -0.12 0.24 1.02 -0.75 4.13 4.53 2ywrA1 VAL 154 HB -0.19 -0.01 0.02 -0.04 2.12 1.90 2ywrA1 VAL 154 HG13 -0.26 0.04 0.11 -0.04 0.97 0.82 2ywrA1 VAL 154 HG23 -0.24 0.00 -0.09 -0.04 0.95 0.58 2ywrA1 VAL 155 H 0.01 0.74 0.24 -0.55 8.24 8.69 2ywrA1 VAL 155 HA -0.01 0.21 0.87 -0.75 4.13 4.45 2ywrA1 VAL 155 HB 0.05 -0.13 -0.21 -0.04 2.12 1.79 2ywrA1 VAL 155 HG13 0.11 0.01 -0.26 -0.04 0.97 0.80 2ywrA1 VAL 155 HG23 0.01 -0.00 -0.30 -0.04 0.95 0.62 2ywrA1 PRO 156 HA 0.03 0.23 0.68 -0.51 4.44 4.87 2ywrA1 PRO 156 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 2ywrA1 PRO 156 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 2ywrA1 PRO 156 HG2 0.13 0.02 0.05 -0.04 2.03 2.20 2ywrA1 PRO 156 HG3 0.36 0.05 0.01 -0.04 2.03 2.41 2ywrA1 PRO 156 HD2 0.11 0.07 0.19 -0.04 3.68 4.02 2ywrA1 PRO 156 HD3 0.10 0.20 0.16 -0.04 3.65 4.07 2ywrA1 VAL 157 H -0.14 0.67 0.20 -0.55 8.24 8.42 2ywrA1 VAL 157 HA -0.00 0.03 0.76 -0.75 4.13 4.17 2ywrA1 VAL 157 HB -0.05 0.13 -0.02 -0.04 2.12 2.14 2ywrA1 VAL 157 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 2ywrA1 VAL 157 HG23 0.02 -0.03 -0.41 -0.04 0.95 0.49 2ywrA1 LEU 158 H -0.01 0.05 0.11 -0.55 8.37 7.97 2ywrA1 LEU 158 HA -0.03 0.28 0.82 -0.75 4.35 4.66 2ywrA1 LEU 158 HB2 -0.01 -0.12 0.06 -0.04 1.64 1.53 2ywrA1 LEU 158 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2ywrA1 LEU 158 HG 0.00 0.04 -0.10 -0.04 1.64 1.54 2ywrA1 LEU 158 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2ywrA1 LEU 158 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2ywrA1 PRO 159 HA -0.02 0.16 0.40 -0.51 4.44 4.47 2ywrA1 PRO 159 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.26 2ywrA1 PRO 159 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2ywrA1 PRO 159 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2ywrA1 PRO 159 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 2ywrA1 PRO 159 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2ywrA1 PRO 159 HD3 -0.03 0.24 0.28 -0.04 3.65 4.09 2ywrA1 GLU 160 H -0.01 0.02 -0.24 -0.55 8.60 7.82 2ywrA1 GLU 160 HA -0.01 0.24 0.71 -0.75 4.29 4.48 2ywrA1 GLU 160 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.99 2ywrA1 GLU 160 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.02 2ywrA1 GLU 160 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.17 2ywrA1 GLU 160 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.28 2ywrA1 ASP 161 H -0.01 0.38 -0.34 -0.55 8.40 7.88 2ywrA1 ASP 161 HA -0.01 -0.09 0.37 -0.75 4.63 4.15 2ywrA1 ASP 161 HB2 -0.01 0.33 0.12 -0.04 2.71 3.11 2ywrA1 ASP 161 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.56 2ywrA1 ASP 162 H -0.01 -0.05 0.25 -0.55 8.40 8.04 2ywrA1 ASP 162 HA -0.02 0.34 0.79 -0.75 4.63 4.98 2ywrA1 ASP 162 HB2 -0.01 -0.06 0.20 -0.04 2.71 2.79 2ywrA1 ASP 162 HB3 -0.01 0.22 0.04 -0.04 2.70 2.91 2ywrA1 GLU 163 H -0.02 0.24 0.14 -0.55 8.60 8.42 2ywrA1 GLU 163 HA -0.01 0.11 0.22 -0.75 4.29 3.85 2ywrA1 GLU 163 HB2 -0.01 0.07 0.15 -0.04 2.09 2.27 2ywrA1 GLU 163 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 2ywrA1 GLU 163 HG2 0.03 0.03 -0.29 -0.04 2.34 2.07 2ywrA1 GLU 163 HG3 0.04 -0.13 -0.00 -0.04 2.34 2.21 2ywrA1 ASN 164 H -0.00 0.12 -0.14 -0.55 8.53 7.96 2ywrA1 ASN 164 HA 0.00 0.09 0.48 -0.75 4.76 4.58 2ywrA1 ASN 164 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 2ywrA1 ASN 164 HB3 -0.00 0.07 0.01 -0.04 2.79 2.82 2ywrA1 ASN 164 HD21 0.00 0.04 0.02 -0.04 7.03 7.06 2ywrA1 ASN 164 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 2ywrA1 THR 165 H -0.01 0.07 -0.12 -0.55 8.28 7.68 2ywrA1 THR 165 HA -0.00 0.11 0.44 -0.75 4.39 4.18 2ywrA1 THR 165 HB -0.00 0.08 0.04 -0.04 4.32 4.40 2ywrA1 THR 165 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2ywrA1 LEU 166 H -0.01 0.48 -0.08 -0.55 8.37 8.22 2ywrA1 LEU 166 HA 0.01 0.10 0.45 -0.75 4.35 4.17 2ywrA1 LEU 166 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 2ywrA1 LEU 166 HB3 -0.01 0.04 0.04 -0.04 1.64 1.66 2ywrA1 LEU 166 HG 0.00 -0.05 -0.27 -0.04 1.64 1.27 2ywrA1 LEU 166 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2ywrA1 LEU 166 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 2ywrA1 ALA 167 H -0.01 0.48 -0.13 -0.55 8.40 8.20 2ywrA1 ALA 167 HA -0.01 0.00 0.39 -0.75 4.34 3.97 2ywrA1 ALA 167 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2ywrA1 ASP 168 H -0.01 0.51 -0.27 -0.55 8.40 8.08 2ywrA1 ASP 168 HA -0.04 -0.03 0.42 -0.75 4.63 4.23 2ywrA1 ASP 168 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 2ywrA1 ASP 168 HB3 -0.01 0.16 0.15 -0.04 2.70 2.97 2ywrA1 ARG 169 H 0.01 0.39 -0.20 -0.55 8.46 8.12 2ywrA1 ARG 169 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2ywrA1 ARG 169 HB2 0.06 0.10 0.16 -0.04 1.90 2.18 2ywrA1 ARG 169 HB3 0.12 -0.00 0.02 -0.04 1.80 1.89 2ywrA1 ARG 169 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 2ywrA1 ARG 169 HG3 0.02 0.26 0.13 -0.04 1.67 2.05 2ywrA1 ARG 169 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2ywrA1 ARG 169 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 2ywrA1 ILE 170 H 0.05 0.53 -0.10 -0.55 8.25 8.18 2ywrA1 ILE 170 HA 0.23 0.07 0.39 -0.75 4.18 4.11 2ywrA1 ILE 170 HB 0.02 0.04 0.10 -0.04 1.89 2.02 2ywrA1 ILE 170 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.39 2ywrA1 ILE 170 HG13 0.06 -0.07 -0.08 -0.04 1.21 1.08 2ywrA1 ILE 170 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.63 2ywrA1 ILE 170 HD13 0.08 0.17 -0.11 -0.04 0.88 0.98 2ywrA1 LEU 171 H -0.04 0.63 -0.15 -0.55 8.37 8.26 2ywrA1 LEU 171 HA -0.16 -0.08 0.29 -0.75 4.35 3.65 2ywrA1 LEU 171 HB2 -0.11 0.11 0.12 -0.04 1.64 1.72 2ywrA1 LEU 171 HB3 -0.18 0.16 0.07 -0.04 1.64 1.64 2ywrA1 LEU 171 HG -0.92 0.00 -0.08 -0.04 1.64 0.60 2ywrA1 LEU 171 HD13 -0.06 -0.05 -0.00 -0.04 0.93 0.78 2ywrA1 LEU 171 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2ywrA1 LYS 172 H -0.16 0.39 -0.44 -0.55 8.42 7.66 2ywrA1 LYS 172 HA -0.32 0.02 0.37 -0.75 4.32 3.64 2ywrA1 LYS 172 HB2 -0.47 0.15 0.06 -0.04 1.87 1.57 2ywrA1 LYS 172 HB3 -0.52 -0.02 0.01 -0.04 1.79 1.22 2ywrA1 LYS 172 HG2 -0.15 0.25 0.12 -0.04 1.46 1.64 2ywrA1 LYS 172 HG3 -0.18 -0.02 0.04 -0.04 1.46 1.25 2ywrA1 LYS 172 HD2 -0.18 -0.00 0.00 -0.04 1.69 1.47 2ywrA1 LYS 172 HD3 -0.18 -0.06 -0.02 -0.04 1.68 1.38 2ywrA1 LYS 172 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2ywrA1 LYS 172 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2ywrA1 TRP 173 H 0.00 0.40 -0.29 -0.55 7.97 7.53 2ywrA1 TRP 173 HA -0.09 0.10 0.55 -0.75 4.62 4.43 2ywrA1 TRP 173 HB2 -0.04 0.14 0.07 -0.04 3.23 3.37 2ywrA1 TRP 173 HB3 -0.02 -0.06 -0.01 -0.04 3.23 3.10 2ywrA1 TRP 173 HD1 -0.03 0.14 0.03 -0.04 7.22 7.32 2ywrA1 TRP 173 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.14 2ywrA1 TRP 173 HE3 -0.03 -0.07 -0.02 -0.04 7.59 7.43 2ywrA1 TRP 173 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.40 2ywrA1 TRP 173 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.02 2ywrA1 TRP 173 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2ywrA1 GLU 174 H 0.02 0.39 -0.12 -0.55 8.60 8.34 2ywrA1 GLU 174 HA 0.10 0.03 0.35 -0.75 4.29 4.01 2ywrA1 GLU 174 HB2 -0.08 0.12 0.08 -0.04 2.09 2.16 2ywrA1 GLU 174 HB3 0.07 -0.07 -0.06 -0.04 1.99 1.89 2ywrA1 GLU 174 HG2 0.06 -0.02 -0.13 -0.04 2.34 2.21 2ywrA1 GLU 174 HG3 0.03 0.18 -0.19 -0.04 2.34 2.32 2ywrA1 HIS 175 H -0.11 0.52 -0.29 -0.55 8.41 7.99 2ywrA1 HIS 175 HA -0.06 -0.02 0.35 -0.75 4.63 4.15 2ywrA1 HIS 175 HB2 -0.19 0.21 0.03 -0.04 3.26 3.27 2ywrA1 HIS 175 HB3 -0.15 -0.01 0.07 -0.04 3.20 3.07 2ywrA1 HIS 175 HD2 -0.02 -0.11 -0.21 -0.04 6.97 6.58 2ywrA1 HIS 175 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.55 2ywrA1 LYS 176 H -0.04 0.22 -0.88 -0.55 8.42 7.16 2ywrA1 LYS 176 HA -0.56 0.20 0.89 -0.75 4.32 4.10 2ywrA1 LYS 176 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 2ywrA1 LYS 176 HB3 -0.17 -0.07 -0.04 -0.04 1.79 1.46 2ywrA1 LYS 176 HG2 -1.29 -0.00 -0.07 -0.04 1.46 0.07 2ywrA1 LYS 176 HG3 -0.53 0.14 -0.13 -0.04 1.46 0.89 2ywrA1 LYS 176 HD2 -0.65 -0.00 -0.05 -0.04 1.69 0.95 2ywrA1 LYS 176 HD3 -0.29 -0.07 -0.04 -0.04 1.68 1.24 2ywrA1 LYS 176 HE2 -0.44 -0.01 -0.04 -0.04 2.99 2.45 2ywrA1 LYS 176 HE3 -0.56 0.05 -0.06 -0.04 2.99 2.38 2ywrA1 ILE 177 H 0.10 0.63 0.14 -0.55 8.25 8.57 2ywrA1 ILE 177 HA 0.05 0.08 0.38 -0.75 4.18 3.93 2ywrA1 ILE 177 HB 0.13 0.00 -0.08 -0.04 1.89 1.91 2ywrA1 ILE 177 HG12 0.14 0.13 -0.02 -0.04 1.49 1.70 2ywrA1 ILE 177 HG13 0.11 0.01 -0.21 -0.04 1.21 1.08 2ywrA1 ILE 177 HG23 0.18 0.03 -0.11 -0.04 0.93 1.00 2ywrA1 ILE 177 HD13 0.13 -0.02 -0.29 -0.04 0.88 0.66 2ywrA1 LEU 178 H 0.07 0.45 -0.17 -0.55 8.37 8.18 2ywrA1 LEU 178 HA 0.08 0.06 0.45 -0.75 4.35 4.19 2ywrA1 LEU 178 HB2 0.08 -0.05 0.04 -0.04 1.64 1.66 2ywrA1 LEU 178 HB3 0.06 0.11 0.02 -0.04 1.64 1.79 2ywrA1 LEU 178 HG 0.03 0.03 -0.29 -0.04 1.64 1.36 2ywrA1 LEU 178 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2ywrA1 LEU 178 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.74 2ywrA1 PRO 179 HA 0.02 0.04 0.35 -0.51 4.44 4.35 2ywrA1 PRO 179 HB2 0.30 0.09 -0.06 -0.04 2.28 2.57 2ywrA1 PRO 179 HB3 0.08 0.03 -0.04 -0.04 2.02 2.06 2ywrA1 PRO 179 HG2 0.08 0.32 -0.09 -0.04 2.03 2.30 2ywrA1 PRO 179 HG3 0.03 -0.08 -0.23 -0.04 2.03 1.71 2ywrA1 PRO 179 HD2 0.07 0.09 -0.64 -0.04 3.68 3.16 2ywrA1 PRO 179 HD3 0.05 0.05 -0.10 -0.04 3.65 3.61 2ywrA1 GLN 180 H 0.02 0.48 -0.39 -0.55 8.47 8.03 2ywrA1 GLN 180 HA -0.39 0.03 0.36 -0.75 4.36 3.61 2ywrA1 GLN 180 HB2 -0.16 -0.00 0.07 -0.04 2.15 2.01 2ywrA1 GLN 180 HB3 -0.32 0.09 0.06 -0.04 2.02 1.80 2ywrA1 GLN 180 HG2 -0.89 0.00 -0.06 -0.04 2.40 1.41 2ywrA1 GLN 180 HG3 -2.67 0.06 -0.30 -0.04 2.39 -0.56 2ywrA1 GLN 180 HE21 -0.66 0.06 0.01 -0.04 6.97 6.34 2ywrA1 GLN 180 HE22 -1.93 -0.04 0.06 -0.04 7.69 5.74 2ywrA1 THR 181 H -0.07 0.44 -0.36 -0.55 8.28 7.74 2ywrA1 THR 181 HA 0.31 0.03 0.37 -0.75 4.39 4.35 2ywrA1 THR 181 HB 0.17 0.09 0.09 -0.04 4.32 4.63 2ywrA1 THR 181 HG23 0.43 -0.02 -0.16 -0.04 1.22 1.42 2ywrA1 VAL 182 H 0.05 0.43 -0.31 -0.55 8.24 7.86 2ywrA1 VAL 182 HA 0.21 0.02 0.30 -0.75 4.13 3.90 2ywrA1 VAL 182 HB 0.01 0.16 0.08 -0.04 2.12 2.33 2ywrA1 VAL 182 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 2ywrA1 VAL 182 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 2ywrA1 GLN 183 H -0.07 0.50 -0.22 -0.55 8.47 8.14 2ywrA1 GLN 183 HA 0.01 0.02 0.34 -0.75 4.36 3.97 2ywrA1 GLN 183 HB2 -0.14 0.01 0.09 -0.04 2.15 2.07 2ywrA1 GLN 183 HB3 -0.29 0.09 0.14 -0.04 2.02 1.91 2ywrA1 GLN 183 HG2 -0.15 0.00 0.01 -0.04 2.40 2.22 2ywrA1 GLN 183 HG3 -0.04 -0.02 -0.24 -0.04 2.39 2.05 2ywrA1 GLN 183 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2ywrA1 GLN 183 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 2ywrA1 TRP 184 H 0.01 0.52 -0.25 -0.55 7.97 7.69 2ywrA1 TRP 184 HA -0.02 0.04 0.36 -0.75 4.62 4.24 2ywrA1 TRP 184 HB2 -0.06 0.10 0.12 -0.04 3.23 3.35 2ywrA1 TRP 184 HB3 -0.14 -0.08 -0.11 -0.04 3.23 2.86 2ywrA1 TRP 184 HD1 -0.03 0.01 -0.06 -0.04 7.22 7.09 2ywrA1 TRP 184 HE1 -0.03 0.00 -0.06 -0.04 10.20 10.07 2ywrA1 TRP 184 HE3 -0.02 -0.03 -0.13 -0.04 7.59 7.37 2ywrA1 TRP 184 HZ2 -0.04 0.18 -0.08 -0.04 7.44 7.45 2ywrA1 TRP 184 HZ3 0.01 -0.03 -0.17 -0.04 7.13 6.90 2ywrA1 TRP 184 HH2 -0.04 0.14 -0.27 -0.04 7.19 6.98 2ywrA1 PHE 185 H 0.35 0.56 -0.23 -0.55 8.34 8.47 2ywrA1 PHE 185 HA 0.11 -0.08 0.48 -0.75 4.62 4.37 2ywrA1 PHE 185 HB2 0.07 0.14 0.15 -0.04 3.15 3.48 2ywrA1 PHE 185 HB3 0.06 0.00 -0.05 -0.04 3.06 3.03 2ywrA1 PHE 185 HD2 0.08 0.09 -0.06 -0.04 7.28 7.36 2ywrA1 PHE 185 HE2 0.07 0.01 -0.07 -0.04 7.38 7.34 2ywrA1 PHE 185 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.21 2ywrA1 ALA 186 H 0.19 0.50 -0.18 -0.55 8.40 8.37 2ywrA1 ALA 186 HA 0.10 0.03 0.44 -0.75 4.34 4.15 2ywrA1 ALA 186 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 2ywrA1 GLN 187 H 0.13 0.33 -0.42 -0.55 8.47 7.96 2ywrA1 GLN 187 HA 0.06 0.13 0.70 -0.75 4.36 4.50 2ywrA1 GLN 187 HB2 0.16 0.01 0.08 -0.04 2.15 2.35 2ywrA1 GLN 187 HB3 0.08 -0.07 0.12 -0.04 2.02 2.11 2ywrA1 GLN 187 HG2 0.06 -0.02 -0.03 -0.04 2.40 2.37 2ywrA1 GLN 187 HG3 0.09 0.21 -0.02 -0.04 2.39 2.62 2ywrA1 GLN 187 HE21 0.07 -0.04 -0.04 -0.04 6.97 6.92 2ywrA1 GLN 187 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 2ywrA1 ASP 188 H 0.09 0.48 -0.42 -0.55 8.40 8.01 2ywrA1 ASP 188 HA 0.06 0.04 0.36 -0.75 4.63 4.34 2ywrA1 ASP 188 HB2 0.03 0.17 0.07 -0.04 2.71 2.94 2ywrA1 ASP 188 HB3 0.03 -0.09 0.21 -0.04 2.70 2.81 2ywrA1 ARG 189 H 0.01 0.52 -0.07 -0.55 8.46 8.37 2ywrA1 ARG 189 HA -0.06 0.19 0.88 -0.75 4.34 4.60 2ywrA1 ARG 189 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 2ywrA1 ARG 189 HB3 -0.17 -0.14 0.17 -0.04 1.80 1.61 2ywrA1 ARG 189 HG2 -0.02 -0.06 -0.07 -0.04 1.67 1.48 2ywrA1 ARG 189 HG3 0.03 0.24 -0.34 -0.04 1.67 1.56 2ywrA1 ARG 189 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.20 2ywrA1 ARG 189 HD3 0.20 -0.04 -0.03 -0.04 3.22 3.31 2ywrA1 ILE 190 H -0.14 0.14 -0.13 -0.55 8.25 7.57 2ywrA1 ILE 190 HA -0.24 0.16 0.76 -0.75 4.18 4.11 2ywrA1 ILE 190 HB -0.44 0.03 0.09 -0.04 1.89 1.53 2ywrA1 ILE 190 HG12 -0.59 -0.03 -0.33 -0.04 1.49 0.50 2ywrA1 ILE 190 HG13 -2.36 0.02 -0.10 -0.04 1.21 -1.28 2ywrA1 ILE 190 HG23 -0.25 -0.01 -0.23 -0.04 0.93 0.40 2ywrA1 ILE 190 HD13 -0.25 0.01 -0.17 -0.04 0.88 0.42 2ywrA1 ILE 191 H -0.11 0.74 0.38 -0.55 8.25 8.70 2ywrA1 ILE 191 HA -0.03 0.18 0.94 -0.75 4.18 4.51 2ywrA1 ILE 191 HB -0.06 -0.06 0.12 -0.04 1.89 1.85 2ywrA1 ILE 191 HG12 -0.08 0.10 -0.20 -0.04 1.49 1.27 2ywrA1 ILE 191 HG13 -0.05 -0.08 -0.07 -0.04 1.21 0.97 2ywrA1 ILE 191 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2ywrA1 ILE 191 HD13 -0.03 0.05 -0.18 -0.04 0.88 0.68 2ywrA1 ILE 192 H -0.00 0.22 0.16 -0.55 8.25 8.07 2ywrA1 ILE 192 HA -0.00 0.29 1.11 -0.75 4.18 4.82 2ywrA1 ILE 192 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 2ywrA1 ILE 192 HG12 0.03 -0.01 -0.29 -0.04 1.49 1.19 2ywrA1 ILE 192 HG13 0.08 0.04 -0.07 -0.04 1.21 1.21 2ywrA1 ILE 192 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 2ywrA1 ILE 192 HD13 0.04 0.03 -0.23 -0.04 0.88 0.68 2ywrA1 ASP 193 H -0.01 0.73 0.11 -0.55 8.40 8.69 2ywrA1 ASP 193 HA -0.01 0.11 0.80 -0.75 4.63 4.78 2ywrA1 ASP 193 HB2 -0.02 0.04 -0.15 -0.04 2.71 2.54 2ywrA1 ASP 193 HB3 -0.03 -0.00 0.09 -0.04 2.70 2.72 2ywrA1 GLY 194 H 0.00 0.19 0.07 -0.55 8.43 8.14 2ywrA1 GLY 194 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 2ywrA1 GLY 194 HA3 -0.00 0.05 0.61 -0.51 4.01 4.16 2ywrA1 ARG 195 H 0.00 0.15 0.19 -0.55 8.46 8.25 2ywrA1 ARG 195 HA 0.02 0.21 0.83 -0.75 4.34 4.65 2ywrA1 ARG 195 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 2ywrA1 ARG 195 HB3 0.01 -0.03 0.02 -0.04 1.80 1.77 2ywrA1 ARG 195 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2ywrA1 ARG 195 HG3 0.00 0.05 -0.14 -0.04 1.67 1.54 2ywrA1 ARG 195 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 2ywrA1 ARG 195 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2ywrA1 LYS 196 H -0.00 0.35 -0.20 -0.55 8.42 8.02 2ywrA1 LYS 196 HA 0.00 0.15 0.92 -0.75 4.32 4.64 2ywrA1 LYS 196 HB2 -0.03 0.12 0.13 -0.04 1.87 2.06 2ywrA1 LYS 196 HB3 -0.04 0.05 0.02 -0.04 1.79 1.79 2ywrA1 LYS 196 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.43 2ywrA1 LYS 196 HG3 -0.01 -0.15 -0.04 -0.04 1.46 1.22 2ywrA1 LYS 196 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 2ywrA1 LYS 196 HD3 -0.05 0.03 0.00 -0.04 1.68 1.63 2ywrA1 LYS 196 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2ywrA1 LYS 196 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.87 2ywrA1 VAL 197 H -0.00 0.28 0.22 -0.55 8.24 8.19 2ywrA1 VAL 197 HA -0.02 0.30 1.12 -0.75 4.13 4.77 2ywrA1 VAL 197 HB 0.03 0.20 0.02 -0.04 2.12 2.33 2ywrA1 VAL 197 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.71 2ywrA1 VAL 197 HG23 0.05 -0.04 -0.37 -0.04 0.95 0.55 2ywrA1 ILE 198 H -0.06 0.72 0.36 -0.55 8.25 8.72 2ywrA1 ILE 198 HA -0.03 0.19 1.02 -0.75 4.18 4.61 2ywrA1 ILE 198 HB -0.08 -0.02 0.03 -0.04 1.89 1.78 2ywrA1 ILE 198 HG12 -0.09 -0.06 -0.43 -0.04 1.49 0.87 2ywrA1 ILE 198 HG13 -0.12 -0.04 -0.11 -0.04 1.21 0.90 2ywrA1 ILE 198 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.60 2ywrA1 ILE 198 HD13 -0.25 0.07 -0.01 -0.04 0.88 0.64 2ywrA1 VAL 199 H 0.05 0.17 0.15 -0.55 8.24 8.06 2ywrA1 VAL 199 HA -0.32 0.38 0.95 -0.75 4.13 4.39 2ywrA1 VAL 199 HB -0.65 -0.09 0.14 -0.04 2.12 1.47 2ywrA1 VAL 199 HG13 -1.54 0.04 -0.13 -0.04 0.97 -0.70 2ywrA1 VAL 199 HG23 -0.70 0.01 -0.08 -0.04 0.95 0.14 2ywrA1 LYS 200 H -0.17 0.69 0.29 -0.55 8.42 8.67 2ywrA1 LYS 200 HA -0.07 -0.08 0.39 -0.75 4.32 3.81 2ywrA1 LYS 200 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 2ywrA1 LYS 200 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 2ywrA1 LYS 200 HG2 -0.06 -0.09 0.03 -0.04 1.46 1.30 2ywrA1 LYS 200 HG3 -0.09 0.19 0.09 -0.04 1.46 1.61 2ywrA1 LYS 200 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 2ywrA1 LYS 200 HD3 -0.04 0.14 0.14 -0.04 1.68 1.89 2ywrA1 LYS 200 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2ywrA1 LYS 200 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 2ywrA1 ASP 201 H -0.03 0.06 0.20 -0.55 8.40 8.08 2ywrA1 ASP 201 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 2ywrA1 ASP 201 HB2 -0.02 0.16 -0.14 -0.04 2.71 2.68 2ywrA1 ASP 201 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.83 2ywrA1 ALA 202 H -0.07 0.28 -0.34 -0.55 8.40 7.72 2ywrA1 ALA 202 HA -0.08 0.14 0.66 -0.75 4.34 4.31 2ywrA1 ALA 202 HB3 -0.46 0.00 -0.02 -0.04 1.41 0.89 2ywrA1 THR 203 H -0.08 0.21 0.13 -0.55 8.28 7.99 2ywrA1 THR 203 HA 0.00 0.14 0.78 -0.75 4.39 4.55 2ywrA1 THR 203 HB -0.01 -0.07 0.20 -0.04 4.32 4.40 2ywrA1 THR 203 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2ywrA1 TYR 204 H 0.13 0.22 0.21 -0.55 8.29 8.30 2ywrA1 TYR 204 HA -0.02 0.09 0.96 -0.75 4.56 4.83 2ywrA1 TYR 204 HB2 -0.04 0.03 0.09 -0.04 3.06 3.11 2ywrA1 TYR 204 HB3 -0.04 -0.01 0.06 -0.04 2.98 2.95 2ywrA1 TYR 204 HD2 -0.06 0.03 -0.03 -0.04 7.15 7.04 2ywrA1 TYR 204 HE2 -0.12 0.13 0.03 -0.04 6.85 6.85 2ywrA1 GLY 205 H 0.13 0.15 0.19 -0.55 8.43 8.35 2ywrA1 GLY 205 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 2ywrA1 GLY 205 HA3 0.04 0.13 0.62 -0.51 4.01 4.28 2ywrA1 THR 206 H 0.01 0.01 -0.03 -0.55 8.28 7.72 2ywrA1 THR 206 HA -0.01 0.19 0.84 -0.75 4.39 4.66 2ywrA1 THR 206 HB -0.00 0.05 0.00 -0.04 4.32 4.32 2ywrA1 THR 206 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 2ywrA1 LEU 207 H -0.03 0.27 0.20 -0.55 8.37 8.27 2ywrA1 LEU 207 HA -0.11 0.12 0.69 -0.75 4.35 4.31 2ywrA1 LEU 207 HB2 -0.05 -0.00 0.06 -0.04 1.64 1.61 2ywrA1 LEU 207 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2ywrA1 LEU 207 HG -0.08 0.03 -0.31 -0.04 1.64 1.24 2ywrA1 LEU 207 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.76 2ywrA1 LEU 207 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 2ywrA1 PRO 208 HA -0.21 0.06 0.39 -0.51 4.44 4.16 2ywrA1 PRO 208 HB2 -0.63 0.14 0.24 -0.04 2.28 1.99 2ywrA1 PRO 208 HB3 -0.26 0.03 0.15 -0.04 2.02 1.90 2ywrA1 PRO 208 HG2 -0.79 0.01 -0.03 -0.04 2.03 1.18 2ywrA1 PRO 208 HG3 -0.35 0.03 0.09 -0.04 2.03 1.76 2ywrA1 PRO 208 HD2 -0.02 0.10 0.38 -0.04 3.68 4.09 2ywrA1 PRO 208 HD3 -0.03 0.10 0.16 -0.04 3.65 3.83 2ywrA1 VAL 209 H -0.10 0.18 -0.22 -0.55 8.24 7.55 2ywrA1 VAL 209 HA -0.12 0.32 1.14 -0.75 4.13 4.72 2ywrA1 VAL 209 HB 0.05 -0.13 0.03 -0.04 2.12 2.04 2ywrA1 VAL 209 HG13 0.10 0.09 -0.14 -0.04 0.97 0.99 2ywrA1 VAL 209 HG23 -0.07 -0.02 -0.12 -0.04 0.95 0.69 2ywrA1 ASN 210 H -0.01 0.54 0.22 -0.55 8.53 8.73 2ywrA1 ASN 210 HA -0.05 -0.01 0.78 -0.75 4.76 4.72 2ywrA1 ASN 210 HB2 -0.02 0.28 -0.11 -0.04 2.88 2.99 2ywrA1 ASN 210 HB3 0.01 -0.01 0.15 -0.04 2.79 2.89 2ywrA1 ASN 210 HD21 0.16 -0.07 0.05 -0.04 7.03 7.13 2ywrA1 ASN 210 HD22 0.06 0.05 0.00 -0.04 7.74 7.81 2ywrA1 PRO 211 HA -0.34 0.04 0.53 -0.51 4.44 4.16 2ywrA1 PRO 211 HB2 -0.56 0.05 -0.03 -0.04 2.28 1.70 2ywrA1 PRO 211 HB3 -1.87 -0.05 -0.03 -0.04 2.02 0.03 2ywrA1 PRO 211 HG2 -0.28 0.01 0.01 -0.04 2.03 1.73 2ywrA1 PRO 211 HG3 -0.70 0.01 0.09 -0.04 2.03 1.39 2ywrA1 PRO 211 HD2 -0.00 0.17 0.70 -0.04 3.68 4.51 2ywrA1 PRO 211 HD3 -0.10 0.07 0.19 -0.04 3.65 3.77 2ywrA1 ALA 212 H -0.08 0.50 0.28 -0.55 8.40 8.55 2ywrA1 ALA 212 HA 0.08 0.05 0.34 -0.75 4.34 4.06 2ywrA1 ALA 212 HB3 0.04 -0.01 0.11 -0.04 1.41 1.52 2ywrA1 LEU 213 H 0.14 0.03 0.12 -0.55 8.37 8.12 2ywrA1 LEU 213 HA 0.09 0.06 0.43 -0.75 4.35 4.16 2ywrA1 LEU 213 HB2 0.18 0.07 0.03 -0.04 1.64 1.87 2ywrA1 LEU 213 HB3 0.18 -0.14 0.01 -0.04 1.64 1.65 2ywrA1 LEU 213 HG 0.20 -0.00 0.01 -0.04 1.64 1.81 2ywrA1 LEU 213 HD13 0.32 -0.01 -0.05 -0.04 0.93 1.14 2ywrA1 LEU 213 HD23 0.12 0.02 -0.15 -0.04 0.89 0.83 2ywrA1 GLU 214 H -0.05 -0.09 0.19 -0.55 8.60 8.10 2ywrA1 GLU 214 HA 0.05 0.24 0.90 -0.75 4.29 4.73 2ywrA1 GLU 214 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 2ywrA1 GLU 214 HB3 0.05 0.03 -0.02 -0.04 1.99 2.02 2ywrA1 GLU 214 HG2 0.13 0.00 -0.04 -0.04 2.34 2.39 2ywrA1 GLU 214 HG3 0.25 0.09 -0.39 -0.04 2.34 2.24 2ywrA1 ILE 215 H -0.20 -0.05 0.16 -0.55 8.25 7.61 2ywrA1 ILE 215 HA -0.20 0.21 0.64 -0.75 4.18 4.08 2ywrA1 ILE 215 HB -0.47 0.05 0.12 -0.04 1.89 1.55 2ywrA1 ILE 215 HG12 -0.42 -0.13 0.03 -0.04 1.49 0.94 2ywrA1 ILE 215 HG13 -1.32 0.01 -0.34 -0.04 1.21 -0.49 2ywrA1 ILE 215 HG23 -0.24 0.02 0.03 -0.04 0.93 0.71 2ywrA1 ILE 215 HD13 -0.46 0.01 -0.21 -0.04 0.88 0.18 2ywrA1 PHE 216 H -0.01 -0.00 -0.40 -0.55 8.34 7.38 2ywrA1 PHE 216 HA -0.03 0.28 0.56 -0.75 4.62 4.68 2ywrA1 PHE 216 HB2 -0.02 -0.08 -0.04 -0.04 3.15 2.98 2ywrA1 PHE 216 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.00 2ywrA1 PHE 216 HD2 -0.07 -0.02 -0.03 -0.04 7.28 7.12 2ywrA1 PHE 216 HE2 -0.07 -0.00 -0.02 -0.04 7.38 7.25 2ywrA1 PHE 216 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22