============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 5 0.900 10.381 -22.079 12.310 -99.200 -91.000 PHE 6 1.000 8.493 -15.975 20.639 -99.200 -91.000 PHE 27 1.000 -13.200 -10.209 9.837 -99.200 -91.000 PHE 42 1.000 -14.256 -2.486 7.830 -99.200 -91.000 PHE 52 1.000 0.809 -6.280 13.727 -99.200 -91.000 PHE 67 1.000 1.176 -3.365 4.721 -99.200 -91.000 PHE 88 1.000 -10.675 -2.118 28.447 -99.200 -91.000 PHE 93 1.000 -0.535 -0.955 15.872 -99.200 -91.000 PHE 108 1.000 -12.781 -8.404 24.637 -99.200 -91.000 PHE 113 1.000 -9.762 -12.980 12.468 -99.200 -91.000 TYR 117 0.840 -10.244 -14.834 8.076 -99.200 -91.000 PHE 145 1.000 0.598 -11.272 0.181 -99.200 -91.000 TYR 158 0.840 4.933 -4.883 6.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hvsA1 SER 2 HA -0.03 0.07 0.25 -0.75 4.49 4.02 3hvsA1 SER 2 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 3hvsA1 SER 2 HB3 -0.03 -0.14 0.01 -0.04 3.93 3.74 3hvsA1 GLN 3 H -0.04 0.59 0.28 -0.55 8.47 8.76 3hvsA1 GLN 3 HA -0.04 0.13 0.86 -0.75 4.36 4.56 3hvsA1 GLN 3 HB2 -0.05 -0.05 -0.03 -0.04 2.15 1.98 3hvsA1 GLN 3 HB3 -0.05 -0.06 0.07 -0.04 2.02 1.93 3hvsA1 GLN 3 HG2 -0.04 -0.06 -0.03 -0.04 2.40 2.23 3hvsA1 GLN 3 HG3 -0.04 0.21 -0.29 -0.04 2.39 2.22 3hvsA1 GLN 3 HE21 -0.06 0.36 -0.11 -0.04 6.97 7.13 3hvsA1 GLN 3 HE22 -0.05 0.16 -0.47 -0.04 7.69 7.29 3hvsA1 THR 4 H -0.05 0.24 0.19 -0.55 8.28 8.10 3hvsA1 THR 4 HA -0.09 0.29 1.04 -0.75 4.39 4.87 3hvsA1 THR 4 HB -0.07 -0.03 0.13 -0.04 4.32 4.31 3hvsA1 THR 4 HG23 -0.19 -0.01 -0.07 -0.04 1.22 0.91 3hvsA1 VAL 5 H -0.14 0.50 0.26 -0.55 8.24 8.32 3hvsA1 VAL 5 HA -0.14 0.18 0.75 -0.75 4.13 4.16 3hvsA1 VAL 5 HB -0.01 0.08 0.22 -0.04 2.12 2.38 3hvsA1 VAL 5 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 3hvsA1 VAL 5 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.73 3hvsA1 HIS 6 H 0.05 0.48 0.34 -0.55 8.41 8.74 3hvsA1 HIS 6 HA 0.06 0.35 0.89 -0.75 4.63 5.17 3hvsA1 HIS 6 HB2 0.03 -0.02 0.08 -0.04 3.26 3.32 3hvsA1 HIS 6 HB3 0.03 -0.18 -0.19 -0.04 3.20 2.81 3hvsA1 HIS 6 HD2 0.01 0.07 -0.46 -0.04 6.97 6.55 3hvsA1 HIS 6 HE1 -0.00 0.01 -0.11 -0.04 7.75 7.60 3hvsA1 PHE 7 H 0.21 0.90 0.17 -0.55 8.34 9.07 3hvsA1 PHE 7 HA 0.04 -0.03 0.92 -0.75 4.62 4.80 3hvsA1 PHE 7 HB2 0.01 0.04 -0.05 -0.04 3.15 3.11 3hvsA1 PHE 7 HB3 0.02 0.09 0.09 -0.04 3.06 3.22 3hvsA1 PHE 7 HD2 0.02 -0.06 0.04 -0.04 7.28 7.23 3hvsA1 PHE 7 HE2 0.02 0.01 -0.03 -0.04 7.38 7.33 3hvsA1 PHE 7 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 3hvsA1 GLN 8 H -0.03 0.10 0.10 -0.55 8.47 8.10 3hvsA1 GLN 8 HA -0.10 0.03 0.29 -0.75 4.36 3.82 3hvsA1 GLN 8 HB2 -0.20 0.05 0.22 -0.04 2.15 2.17 3hvsA1 GLN 8 HB3 -0.35 -0.00 0.10 -0.04 2.02 1.73 3hvsA1 GLN 8 HG2 -1.00 -0.04 -0.72 -0.04 2.40 0.60 3hvsA1 GLN 8 HG3 -0.33 0.05 0.10 -0.04 2.39 2.18 3hvsA1 GLN 8 HE21 -0.19 0.01 -0.02 -0.04 6.97 6.73 3hvsA1 GLN 8 HE22 -0.33 0.03 -0.03 -0.04 7.69 7.33 3hvsA1 GLY 9 H 0.04 -0.01 -0.40 -0.55 8.43 7.51 3hvsA1 GLY 9 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.65 3hvsA1 GLY 9 HA3 -0.03 0.13 0.39 -0.51 4.01 3.98 3hvsA1 ASN 10 H 0.02 0.48 -0.38 -0.55 8.53 8.11 3hvsA1 ASN 10 HA 0.07 0.14 0.62 -0.75 4.76 4.84 3hvsA1 ASN 10 HB2 0.04 0.07 0.16 -0.04 2.88 3.11 3hvsA1 ASN 10 HB3 0.05 0.04 0.07 -0.04 2.79 2.90 3hvsA1 ASN 10 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 3hvsA1 ASN 10 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 3hvsA1 PRO 11 HA -0.20 0.32 0.62 -0.51 4.44 4.66 3hvsA1 PRO 11 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.19 3hvsA1 PRO 11 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3hvsA1 PRO 11 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 3hvsA1 PRO 11 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 3hvsA1 PRO 11 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 3hvsA1 PRO 11 HD3 0.09 0.18 0.24 -0.04 3.65 4.12 3hvsA1 VAL 12 H -0.17 0.67 0.28 -0.55 8.24 8.47 3hvsA1 VAL 12 HA -0.01 0.10 0.81 -0.75 4.13 4.27 3hvsA1 VAL 12 HB -0.04 -0.08 -0.19 -0.04 2.12 1.76 3hvsA1 VAL 12 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.68 3hvsA1 VAL 12 HG23 0.08 0.03 -0.27 -0.04 0.95 0.75 3hvsA1 THR 13 H -0.03 0.09 0.11 -0.55 8.28 7.90 3hvsA1 THR 13 HA -0.05 0.36 0.82 -0.75 4.39 4.76 3hvsA1 THR 13 HB -0.02 -0.15 0.03 -0.04 4.32 4.14 3hvsA1 THR 13 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 3hvsA1 VAL 14 H -0.05 0.81 0.31 -0.55 8.24 8.77 3hvsA1 VAL 14 HA -0.04 0.15 0.78 -0.75 4.13 4.27 3hvsA1 VAL 14 HB -0.05 -0.02 -0.11 -0.04 2.12 1.90 3hvsA1 VAL 14 HG13 -0.05 0.05 -0.52 -0.04 0.97 0.41 3hvsA1 VAL 14 HG23 -0.05 -0.01 -0.33 -0.04 0.95 0.52 3hvsA1 ALA 15 H -0.04 0.59 0.10 -0.55 8.40 8.51 3hvsA1 ALA 15 HA -0.03 -0.01 0.13 -0.75 4.34 3.67 3hvsA1 ALA 15 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.35 3hvsA1 ASN 16 H -0.03 0.07 0.18 -0.55 8.53 8.20 3hvsA1 ASN 16 HA -0.04 0.03 0.35 -0.75 4.76 4.35 3hvsA1 ASN 16 HB2 -0.06 0.15 -0.16 -0.04 2.88 2.77 3hvsA1 ASN 16 HB3 -0.05 -0.01 0.16 -0.04 2.79 2.85 3hvsA1 ASN 16 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.80 3hvsA1 ASN 16 HD22 -0.05 0.45 0.01 -0.04 7.74 8.11 3hvsA1 SER 17 H -0.07 0.22 0.13 -0.55 8.46 8.19 3hvsA1 SER 17 HA -0.06 0.11 0.75 -0.75 4.49 4.53 3hvsA1 SER 17 HB2 -0.05 0.00 -0.20 -0.04 3.95 3.66 3hvsA1 SER 17 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 3hvsA1 ILE 18 H -0.06 0.08 0.07 -0.55 8.25 7.79 3hvsA1 ILE 18 HA -0.08 0.35 0.34 -0.75 4.18 4.04 3hvsA1 ILE 18 HB -0.06 0.09 0.07 -0.04 1.89 1.95 3hvsA1 ILE 18 HG12 -0.05 0.13 -0.12 -0.04 1.49 1.40 3hvsA1 ILE 18 HG13 -0.03 0.17 0.01 -0.04 1.21 1.32 3hvsA1 ILE 18 HG23 -0.07 -0.05 -0.14 -0.04 0.93 0.62 3hvsA1 ILE 18 HD13 -0.06 -0.07 -0.23 -0.04 0.88 0.48 3hvsA1 PRO 19 HA -0.10 0.03 0.39 -0.51 4.44 4.25 3hvsA1 PRO 19 HB2 -0.06 -0.03 -0.09 -0.04 2.28 2.06 3hvsA1 PRO 19 HB3 -0.14 0.00 0.03 -0.04 2.02 1.88 3hvsA1 PRO 19 HG2 -0.10 -0.04 0.04 -0.04 2.03 1.89 3hvsA1 PRO 19 HG3 -0.46 0.06 0.07 -0.04 2.03 1.66 3hvsA1 PRO 19 HD2 -0.06 0.12 0.20 -0.04 3.68 3.90 3hvsA1 PRO 19 HD3 -0.20 0.22 0.12 -0.04 3.65 3.75 3hvsA1 GLN 20 H -0.06 0.08 0.12 -0.55 8.47 8.06 3hvsA1 GLN 20 HA -0.08 0.09 0.57 -0.75 4.36 4.19 3hvsA1 GLN 20 HB2 -0.04 -0.01 -0.04 -0.04 2.15 2.01 3hvsA1 GLN 20 HB3 -0.05 0.02 0.05 -0.04 2.02 1.99 3hvsA1 GLN 20 HG2 -0.06 0.08 -0.01 -0.04 2.40 2.37 3hvsA1 GLN 20 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.27 3hvsA1 GLN 20 HE21 -0.07 -0.10 -0.11 -0.04 6.97 6.65 3hvsA1 GLN 20 HE22 -0.07 0.48 -0.25 -0.04 7.69 7.81 3hvsA1 ALA 21 H -0.06 0.08 0.02 -0.55 8.40 7.89 3hvsA1 ALA 21 HA 0.00 0.13 0.24 -0.75 4.34 3.96 3hvsA1 ALA 21 HB3 0.00 0.00 -0.03 -0.04 1.41 1.35 3hvsA1 GLY 22 H 0.01 0.60 0.29 -0.55 8.43 8.79 3hvsA1 GLY 22 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 3hvsA1 GLY 22 HA3 -0.00 0.11 0.78 -0.51 4.01 4.39 3hvsA1 SER 23 H -0.01 0.55 -0.07 -0.55 8.46 8.38 3hvsA1 SER 23 HA -0.02 0.03 0.45 -0.75 4.49 4.19 3hvsA1 SER 23 HB2 -0.03 0.11 0.03 -0.04 3.95 4.01 3hvsA1 SER 23 HB3 -0.06 0.08 -0.06 -0.04 3.93 3.85 3hvsA1 LYS 24 H -0.02 0.13 0.18 -0.55 8.42 8.15 3hvsA1 LYS 24 HA 0.01 0.15 0.86 -0.75 4.32 4.59 3hvsA1 LYS 24 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 3hvsA1 LYS 24 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.81 3hvsA1 LYS 24 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.31 3hvsA1 LYS 24 HG3 0.01 0.09 -0.30 -0.04 1.46 1.22 3hvsA1 LYS 24 HD2 0.02 0.10 0.03 -0.04 1.69 1.80 3hvsA1 LYS 24 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3hvsA1 LYS 24 HE2 0.02 -0.12 -0.01 -0.04 2.99 2.83 3hvsA1 LYS 24 HE3 0.03 0.16 0.04 -0.04 2.99 3.18 3hvsA1 ALA 25 H 0.05 0.57 0.27 -0.55 8.40 8.74 3hvsA1 ALA 25 HA 0.02 0.01 0.56 -0.75 4.34 4.18 3hvsA1 ALA 25 HB3 0.19 0.00 -0.08 -0.04 1.41 1.48 3hvsA1 GLN 26 H -0.07 0.14 0.17 -0.55 8.47 8.16 3hvsA1 GLN 26 HA 0.06 0.02 0.48 -0.75 4.36 4.17 3hvsA1 GLN 26 HB2 0.07 -0.03 0.06 -0.04 2.15 2.21 3hvsA1 GLN 26 HB3 0.13 0.07 -0.01 -0.04 2.02 2.17 3hvsA1 GLN 26 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.36 3hvsA1 GLN 26 HG3 -0.17 0.08 0.09 -0.04 2.39 2.35 3hvsA1 GLN 26 HE21 -0.06 -0.06 0.08 -0.04 6.97 6.88 3hvsA1 GLN 26 HE22 -0.14 0.10 0.08 -0.04 7.69 7.68 3hvsA1 THR 27 H 0.08 0.08 0.15 -0.55 8.28 8.04 3hvsA1 THR 27 HA -0.03 0.03 0.43 -0.75 4.39 4.07 3hvsA1 THR 27 HB 0.01 0.05 0.12 -0.04 4.32 4.45 3hvsA1 THR 27 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 3hvsA1 PHE 28 H -0.38 0.04 0.28 -0.55 8.34 7.73 3hvsA1 PHE 28 HA 0.13 0.14 0.52 -0.75 4.62 4.65 3hvsA1 PHE 28 HB2 0.18 -0.00 0.03 -0.04 3.15 3.31 3hvsA1 PHE 28 HB3 0.37 0.16 -0.10 -0.04 3.06 3.45 3hvsA1 PHE 28 HD2 0.07 0.13 -0.37 -0.04 7.28 7.07 3hvsA1 PHE 28 HE2 -0.00 0.04 -0.21 -0.04 7.38 7.16 3hvsA1 PHE 28 HZ -0.04 0.05 -0.17 -0.04 7.32 7.12 3hvsA1 THR 29 H 0.23 0.26 0.16 -0.55 8.28 8.39 3hvsA1 THR 29 HA 0.09 0.28 0.85 -0.75 4.39 4.85 3hvsA1 THR 29 HB 0.05 -0.03 0.12 -0.04 4.32 4.42 3hvsA1 THR 29 HG23 0.00 0.00 -0.09 -0.04 1.22 1.10 3hvsA1 LEU 30 H 0.09 0.67 0.31 -0.55 8.37 8.90 3hvsA1 LEU 30 HA -0.06 0.16 0.64 -0.75 4.35 4.33 3hvsA1 LEU 30 HB2 -0.03 -0.00 -0.11 -0.04 1.64 1.46 3hvsA1 LEU 30 HB3 -0.12 -0.03 0.00 -0.04 1.64 1.45 3hvsA1 LEU 30 HG -0.19 -0.07 -0.54 -0.04 1.64 0.79 3hvsA1 LEU 30 HD13 -0.82 0.00 -0.24 -0.04 0.93 -0.16 3hvsA1 LEU 30 HD23 -0.37 0.01 -0.05 -0.04 0.89 0.43 3hvsA1 VAL 31 H -0.03 0.46 0.30 -0.55 8.24 8.42 3hvsA1 VAL 31 HA 0.01 0.32 0.97 -0.75 4.13 4.67 3hvsA1 VAL 31 HB 0.11 -0.09 0.11 -0.04 2.12 2.21 3hvsA1 VAL 31 HG13 0.13 0.06 -0.17 -0.04 0.97 0.94 3hvsA1 VAL 31 HG23 -0.16 -0.00 -0.22 -0.04 0.95 0.52 3hvsA1 ALA 32 H 0.02 0.65 0.26 -0.55 8.40 8.77 3hvsA1 ALA 32 HA 0.01 0.30 0.75 -0.75 4.34 4.64 3hvsA1 ALA 32 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3hvsA1 LYS 33 H 0.00 0.24 0.20 -0.55 8.42 8.31 3hvsA1 LYS 33 HA -0.05 0.05 0.33 -0.75 4.32 3.90 3hvsA1 LYS 33 HB2 0.00 0.05 0.08 -0.04 1.87 1.97 3hvsA1 LYS 33 HB3 -0.00 0.03 0.14 -0.04 1.79 1.92 3hvsA1 LYS 33 HG2 0.02 -0.07 0.13 -0.04 1.46 1.50 3hvsA1 LYS 33 HG3 0.02 0.03 -0.08 -0.04 1.46 1.39 3hvsA1 LYS 33 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 3hvsA1 LYS 33 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 3hvsA1 LYS 33 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3hvsA1 LYS 33 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 3hvsA1 ASP 34 H 0.01 0.03 -0.33 -0.55 8.40 7.56 3hvsA1 ASP 34 HA 0.02 0.23 0.71 -0.75 4.63 4.84 3hvsA1 ASP 34 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 3hvsA1 ASP 34 HB3 0.02 0.02 0.02 -0.04 2.70 2.71 3hvsA1 LEU 35 H -0.01 0.58 -0.28 -0.55 8.37 8.12 3hvsA1 LEU 35 HA 0.04 0.04 0.27 -0.75 4.35 3.95 3hvsA1 LEU 35 HB2 0.05 0.17 0.12 -0.04 1.64 1.93 3hvsA1 LEU 35 HB3 0.07 -0.05 0.16 -0.04 1.64 1.78 3hvsA1 LEU 35 HG 0.02 0.00 -0.43 -0.04 1.64 1.19 3hvsA1 LEU 35 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.99 3hvsA1 LEU 35 HD23 -0.21 0.00 -0.01 -0.04 0.89 0.63 3hvsA1 SER 36 H 0.02 -0.09 -0.48 -0.55 8.46 7.36 3hvsA1 SER 36 HA 0.01 0.16 0.75 -0.75 4.49 4.65 3hvsA1 SER 36 HB2 0.00 0.08 0.05 -0.04 3.95 4.04 3hvsA1 SER 36 HB3 0.01 0.06 -0.00 -0.04 3.93 3.96 3hvsA1 ASP 37 H -0.00 0.14 0.15 -0.55 8.40 8.14 3hvsA1 ASP 37 HA -0.00 0.23 0.73 -0.75 4.63 4.84 3hvsA1 ASP 37 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.75 3hvsA1 ASP 37 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 3hvsA1 VAL 38 H 0.02 0.78 0.38 -0.55 8.24 8.88 3hvsA1 VAL 38 HA -0.02 0.13 0.81 -0.75 4.13 4.30 3hvsA1 VAL 38 HB 0.08 -0.03 -0.04 -0.04 2.12 2.09 3hvsA1 VAL 38 HG13 0.21 0.01 -0.22 -0.04 0.97 0.93 3hvsA1 VAL 38 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 3hvsA1 THR 39 H -0.08 0.18 0.15 -0.55 8.28 7.97 3hvsA1 THR 39 HA -0.08 0.36 1.14 -0.75 4.39 5.06 3hvsA1 THR 39 HB -0.12 -0.02 0.18 -0.04 4.32 4.32 3hvsA1 THR 39 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 3hvsA1 LEU 40 H -0.57 0.35 0.26 -0.55 8.37 7.86 3hvsA1 LEU 40 HA -0.15 0.13 0.36 -0.75 4.35 3.94 3hvsA1 LEU 40 HB2 -1.46 0.04 0.10 -0.04 1.64 0.29 3hvsA1 LEU 40 HB3 -0.40 -0.11 0.17 -0.04 1.64 1.26 3hvsA1 LEU 40 HG -0.05 0.01 -0.28 -0.04 1.64 1.28 3hvsA1 LEU 40 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 3hvsA1 LEU 40 HD23 0.06 0.03 -0.21 -0.04 0.89 0.73 3hvsA1 GLY 41 H -0.14 0.04 -0.17 -0.55 8.43 7.61 3hvsA1 GLY 41 HA2 -0.05 0.12 0.26 -0.51 4.01 3.83 3hvsA1 GLY 41 HA3 -0.07 0.04 0.26 -0.51 4.01 3.72 3hvsA1 GLN 42 H -0.20 0.17 -0.43 -0.55 8.47 7.47 3hvsA1 GLN 42 HA -0.22 0.08 0.52 -0.75 4.36 3.99 3hvsA1 GLN 42 HB2 -0.60 0.15 0.07 -0.04 2.15 1.73 3hvsA1 GLN 42 HB3 -0.52 0.02 0.07 -0.04 2.02 1.55 3hvsA1 GLN 42 HG2 -0.17 0.05 0.05 -0.04 2.40 2.28 3hvsA1 GLN 42 HG3 -0.17 -0.11 0.02 -0.04 2.39 2.09 3hvsA1 GLN 42 HE21 -0.07 0.24 0.10 -0.04 6.97 7.20 3hvsA1 GLN 42 HE22 -0.09 0.00 0.02 -0.04 7.69 7.59 3hvsA1 PHE 43 H -0.10 0.49 -0.35 -0.55 8.34 7.83 3hvsA1 PHE 43 HA -0.00 0.19 0.78 -0.75 4.62 4.84 3hvsA1 PHE 43 HB2 -0.00 0.08 0.01 -0.04 3.15 3.21 3hvsA1 PHE 43 HB3 0.01 -0.01 0.03 -0.04 3.06 3.06 3hvsA1 PHE 43 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.23 3hvsA1 PHE 43 HE2 0.02 -0.05 -0.18 -0.04 7.38 7.13 3hvsA1 PHE 43 HZ 0.02 -0.07 -0.16 -0.04 7.32 7.07 3hvsA1 ALA 44 H -0.03 0.35 -0.35 -0.55 8.40 7.82 3hvsA1 ALA 44 HA 0.04 -0.01 0.30 -0.75 4.34 3.92 3hvsA1 ALA 44 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 3hvsA1 GLY 45 H 0.04 0.18 0.23 -0.55 8.43 8.34 3hvsA1 GLY 45 HA2 0.03 -0.04 0.43 -0.51 4.01 3.92 3hvsA1 GLY 45 HA3 0.03 0.09 0.60 -0.51 4.01 4.22 3hvsA1 LYS 46 H 0.08 0.49 -0.26 -0.55 8.42 8.17 3hvsA1 LYS 46 HA 0.05 0.14 0.83 -0.75 4.32 4.58 3hvsA1 LYS 46 HB2 0.14 0.07 -0.07 -0.04 1.87 1.97 3hvsA1 LYS 46 HB3 0.07 0.06 -0.05 -0.04 1.79 1.83 3hvsA1 LYS 46 HG2 0.06 -0.04 -0.15 -0.04 1.46 1.29 3hvsA1 LYS 46 HG3 0.09 0.11 -0.25 -0.04 1.46 1.38 3hvsA1 LYS 46 HD2 0.23 -0.03 -0.08 -0.04 1.69 1.77 3hvsA1 LYS 46 HD3 0.12 0.00 -0.16 -0.04 1.68 1.60 3hvsA1 LYS 46 HE2 0.06 -0.03 -0.07 -0.04 2.99 2.90 3hvsA1 LYS 46 HE3 0.07 0.01 -0.06 -0.04 2.99 2.96 3hvsA1 ARG 47 H 0.03 0.69 0.39 -0.55 8.46 9.02 3hvsA1 ARG 47 HA 0.05 0.15 0.85 -0.75 4.34 4.64 3hvsA1 ARG 47 HB2 0.02 0.09 0.19 -0.04 1.90 2.17 3hvsA1 ARG 47 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 3hvsA1 ARG 47 HG2 0.03 -0.01 0.03 -0.04 1.67 1.69 3hvsA1 ARG 47 HG3 0.04 -0.21 0.05 -0.04 1.67 1.50 3hvsA1 ARG 47 HD2 0.02 -0.10 0.03 -0.04 3.22 3.14 3hvsA1 ARG 47 HD3 0.03 0.04 0.12 -0.04 3.22 3.37 3hvsA1 LYS 48 H 0.06 0.63 0.33 -0.55 8.42 8.88 3hvsA1 LYS 48 HA -0.04 0.25 0.98 -0.75 4.32 4.76 3hvsA1 LYS 48 HB2 0.07 -0.09 0.02 -0.04 1.87 1.83 3hvsA1 LYS 48 HB3 -0.07 -0.03 -0.09 -0.04 1.79 1.56 3hvsA1 LYS 48 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 3hvsA1 LYS 48 HG3 0.02 0.08 -0.48 -0.04 1.46 1.03 3hvsA1 LYS 48 HD2 0.08 0.13 -0.11 -0.04 1.69 1.74 3hvsA1 LYS 48 HD3 0.11 -0.13 -0.09 -0.04 1.68 1.53 3hvsA1 LYS 48 HE2 0.13 -0.11 -0.17 -0.04 2.99 2.80 3hvsA1 LYS 48 HE3 0.15 0.16 -0.21 -0.04 2.99 3.05 3hvsA1 VAL 49 H -0.01 0.69 0.40 -0.55 8.24 8.77 3hvsA1 VAL 49 HA 0.11 0.20 1.06 -0.75 4.13 4.74 3hvsA1 VAL 49 HB 0.07 -0.05 0.22 -0.04 2.12 2.32 3hvsA1 VAL 49 HG13 0.30 -0.03 -0.27 -0.04 0.97 0.94 3hvsA1 VAL 49 HG23 0.05 0.02 -0.14 -0.04 0.95 0.85 3hvsA1 LEU 50 H 0.10 0.83 0.33 -0.55 8.37 9.08 3hvsA1 LEU 50 HA 0.00 0.17 0.85 -0.75 4.35 4.62 3hvsA1 LEU 50 HB2 0.05 -0.09 0.20 -0.04 1.64 1.76 3hvsA1 LEU 50 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 3hvsA1 LEU 50 HG 0.10 0.13 -0.02 -0.04 1.64 1.80 3hvsA1 LEU 50 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3hvsA1 LEU 50 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 3hvsA1 ASN 51 H 0.06 0.89 0.28 -0.55 8.53 9.21 3hvsA1 ASN 51 HA -0.00 0.11 0.85 -0.75 4.76 4.97 3hvsA1 ASN 51 HB2 0.25 0.00 -0.13 -0.04 2.88 2.96 3hvsA1 ASN 51 HB3 0.28 -0.05 0.14 -0.04 2.79 3.12 3hvsA1 ASN 51 HD21 0.56 -0.03 -0.05 -0.04 7.03 7.47 3hvsA1 ASN 51 HD22 0.46 0.02 -0.08 -0.04 7.74 8.10 3hvsA1 ILE 52 H -0.19 0.73 0.36 -0.55 8.25 8.60 3hvsA1 ILE 52 HA 0.02 0.16 0.81 -0.75 4.18 4.42 3hvsA1 ILE 52 HB -0.06 0.00 0.12 -0.04 1.89 1.91 3hvsA1 ILE 52 HG12 0.06 -0.04 -0.17 -0.04 1.49 1.29 3hvsA1 ILE 52 HG13 -0.00 -0.12 -0.48 -0.04 1.21 0.56 3hvsA1 ILE 52 HG23 0.03 0.04 -0.15 -0.04 0.93 0.80 3hvsA1 ILE 52 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.69 3hvsA1 PHE 53 H 0.17 0.66 0.41 -0.55 8.34 9.02 3hvsA1 PHE 53 HA -0.01 0.23 0.99 -0.75 4.62 5.07 3hvsA1 PHE 53 HB2 -0.09 -0.10 -0.13 -0.04 3.15 2.78 3hvsA1 PHE 53 HB3 -0.03 -0.00 -0.10 -0.04 3.06 2.88 3hvsA1 PHE 53 HD2 -0.02 0.08 -0.06 -0.04 7.28 7.24 3hvsA1 PHE 53 HE2 0.13 -0.01 -0.07 -0.04 7.38 7.39 3hvsA1 PHE 53 HZ 0.26 -0.02 -0.08 -0.04 7.32 7.45 3hvsA1 PRO 54 HA -0.00 0.09 0.79 -0.51 4.44 4.81 3hvsA1 PRO 54 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.24 3hvsA1 PRO 54 HB3 -0.09 0.02 0.13 -0.04 2.02 2.04 3hvsA1 PRO 54 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 3hvsA1 PRO 54 HG3 -0.05 0.11 0.12 -0.04 2.03 2.17 3hvsA1 PRO 54 HD2 0.12 0.07 0.24 -0.04 3.68 4.07 3hvsA1 PRO 54 HD3 -0.01 0.16 -0.13 -0.04 3.65 3.64 3hvsA1 SER 55 H 0.08 0.33 -0.00 -0.55 8.46 8.32 3hvsA1 SER 55 HA -0.02 0.01 0.34 -0.75 4.49 4.06 3hvsA1 SER 55 HB2 -0.01 0.23 -0.04 -0.04 3.95 4.09 3hvsA1 SER 55 HB3 -0.00 0.04 -0.11 -0.04 3.93 3.82 3hvsA1 ILE 56 H -0.14 0.15 0.03 -0.55 8.25 7.74 3hvsA1 ILE 56 HA -0.24 0.24 0.82 -0.75 4.18 4.25 3hvsA1 ILE 56 HB -0.79 -0.03 0.19 -0.04 1.89 1.22 3hvsA1 ILE 56 HG12 -0.29 -0.08 -0.05 -0.04 1.49 1.03 3hvsA1 ILE 56 HG13 -0.27 0.03 -0.15 -0.04 1.21 0.78 3hvsA1 ILE 56 HG23 -1.10 0.02 -0.16 -0.04 0.93 -0.35 3hvsA1 ILE 56 HD13 -0.69 0.02 -0.08 -0.04 0.88 0.09 3hvsA1 ASP 57 H -0.04 0.06 -0.28 -0.55 8.40 7.59 3hvsA1 ASP 57 HA 0.01 0.20 0.66 -0.75 4.63 4.74 3hvsA1 ASP 57 HB2 -0.02 0.03 -0.16 -0.04 2.71 2.51 3hvsA1 ASP 57 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.70 3hvsA1 THR 58 H 0.02 0.21 -0.23 -0.55 8.28 7.73 3hvsA1 THR 58 HA 0.02 0.19 0.46 -0.75 4.39 4.31 3hvsA1 THR 58 HB 0.05 0.05 0.10 -0.04 4.32 4.48 3hvsA1 THR 58 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3hvsA1 GLY 59 H 0.03 0.06 -0.36 -0.55 8.43 7.61 3hvsA1 GLY 59 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 3hvsA1 GLY 59 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 3hvsA1 VAL 60 H 0.04 0.08 -0.42 -0.55 8.24 7.39 3hvsA1 VAL 60 HA 0.02 0.18 0.72 -0.75 4.13 4.30 3hvsA1 VAL 60 HB 0.05 -0.03 -0.01 -0.04 2.12 2.08 3hvsA1 VAL 60 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 3hvsA1 VAL 60 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 3hvsA1 CYS 61 H 0.01 0.27 0.02 -0.55 8.50 8.26 3hvsA1 CYS 61 HA 0.03 0.12 0.86 -0.75 4.58 4.84 3hvsA1 CYS 61 HB2 -0.02 0.04 0.17 -0.04 2.97 3.12 3hvsA1 CYS 61 HB3 -0.05 0.01 0.00 -0.04 2.97 2.88 3hvsA1 ALA 62 H 0.06 0.20 0.05 -0.55 8.40 8.17 3hvsA1 ALA 62 HA 0.04 0.13 0.59 -0.75 4.34 4.34 3hvsA1 ALA 62 HB3 0.09 0.01 0.06 -0.04 1.41 1.54 3hvsA1 ALA 63 H 0.03 0.19 0.19 -0.55 8.40 8.26 3hvsA1 ALA 63 HA -0.00 0.13 0.16 -0.75 4.34 3.86 3hvsA1 ALA 63 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 3hvsA1 SER 64 H 0.07 0.08 -0.16 -0.55 8.46 7.91 3hvsA1 SER 64 HA 0.06 0.08 0.42 -0.75 4.49 4.29 3hvsA1 SER 64 HB2 0.32 0.04 0.04 -0.04 3.95 4.30 3hvsA1 SER 64 HB3 0.14 0.03 0.09 -0.04 3.93 4.14 3hvsA1 VAL 65 H 0.10 0.36 -0.37 -0.55 8.24 7.78 3hvsA1 VAL 65 HA 0.23 0.08 0.31 -0.75 4.13 4.00 3hvsA1 VAL 65 HB 0.06 0.09 0.11 -0.04 2.12 2.34 3hvsA1 VAL 65 HG13 0.26 0.01 -0.15 -0.04 0.97 1.05 3hvsA1 VAL 65 HG23 0.32 -0.01 0.01 -0.04 0.95 1.23 3hvsA1 ARG 66 H -0.04 0.20 -0.07 -0.55 8.46 8.01 3hvsA1 ARG 66 HA -0.08 0.16 0.51 -0.75 4.34 4.17 3hvsA1 ARG 66 HB2 -0.15 -0.04 -0.04 -0.04 1.90 1.62 3hvsA1 ARG 66 HB3 -0.07 0.02 0.02 -0.04 1.80 1.73 3hvsA1 ARG 66 HG2 -0.08 -0.03 -0.15 -0.04 1.67 1.37 3hvsA1 ARG 66 HG3 -0.13 0.07 -0.00 -0.04 1.67 1.56 3hvsA1 ARG 66 HD2 -0.11 0.13 0.00 -0.04 3.22 3.20 3hvsA1 ARG 66 HD3 -0.07 -0.07 -0.05 -0.04 3.22 2.99 3hvsA1 LYS 67 H -0.03 0.39 -0.20 -0.55 8.42 8.03 3hvsA1 LYS 67 HA -0.05 0.06 0.40 -0.75 4.32 3.98 3hvsA1 LYS 67 HB2 -0.01 0.08 0.07 -0.04 1.87 1.96 3hvsA1 LYS 67 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 3hvsA1 LYS 67 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.24 3hvsA1 LYS 67 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3hvsA1 LYS 67 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 3hvsA1 LYS 67 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 3hvsA1 LYS 67 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3hvsA1 LYS 67 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3hvsA1 PHE 68 H -0.08 0.45 -0.19 -0.55 8.34 7.97 3hvsA1 PHE 68 HA -0.25 -0.00 0.40 -0.75 4.62 4.02 3hvsA1 PHE 68 HB2 -1.25 -0.07 0.08 -0.04 3.15 1.88 3hvsA1 PHE 68 HB3 -0.66 0.14 0.12 -0.04 3.06 2.63 3hvsA1 PHE 68 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 3hvsA1 PHE 68 HE2 0.05 0.02 -0.12 -0.04 7.38 7.29 3hvsA1 PHE 68 HZ 0.05 0.02 -0.15 -0.04 7.32 7.20 3hvsA1 ASN 69 H -0.02 0.43 -0.16 -0.55 8.53 8.23 3hvsA1 ASN 69 HA -0.26 -0.02 0.37 -0.75 4.76 4.09 3hvsA1 ASN 69 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 3hvsA1 ASN 69 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 3hvsA1 ASN 69 HD21 0.36 -0.18 -0.11 -0.04 7.03 7.05 3hvsA1 ASN 69 HD22 0.03 0.47 0.01 -0.04 7.74 8.21 3hvsA1 GLN 70 H -0.12 0.43 -0.31 -0.55 8.47 7.93 3hvsA1 GLN 70 HA -0.09 0.08 0.36 -0.75 4.36 3.95 3hvsA1 GLN 70 HB2 -0.07 0.01 0.03 -0.04 2.15 2.09 3hvsA1 GLN 70 HB3 -0.08 0.05 0.15 -0.04 2.02 2.10 3hvsA1 GLN 70 HG2 -0.06 -0.01 -0.26 -0.04 2.40 2.03 3hvsA1 GLN 70 HG3 -0.06 0.00 -0.03 -0.04 2.39 2.27 3hvsA1 GLN 70 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 3hvsA1 GLN 70 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 3hvsA1 LEU 71 H -0.15 0.57 -0.02 -0.55 8.37 8.22 3hvsA1 LEU 71 HA -0.09 0.01 0.36 -0.75 4.35 3.88 3hvsA1 LEU 71 HB2 -0.15 0.03 0.15 -0.04 1.64 1.63 3hvsA1 LEU 71 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 3hvsA1 LEU 71 HG -0.06 0.14 0.07 -0.04 1.64 1.75 3hvsA1 LEU 71 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.75 3hvsA1 LEU 71 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3hvsA1 ALA 72 H -0.44 0.70 -0.15 -0.55 8.40 7.96 3hvsA1 ALA 72 HA -0.22 0.00 0.37 -0.75 4.34 3.74 3hvsA1 ALA 72 HB3 -0.60 -0.01 -0.04 -0.04 1.41 0.72 3hvsA1 THR 73 H -0.17 0.40 -0.30 -0.55 8.28 7.66 3hvsA1 THR 73 HA -0.07 0.18 0.49 -0.75 4.39 4.24 3hvsA1 THR 73 HB -0.05 -0.02 0.13 -0.04 4.32 4.35 3hvsA1 THR 73 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 3hvsA1 GLU 74 H -0.09 0.29 -0.40 -0.55 8.60 7.85 3hvsA1 GLU 74 HA -0.04 0.02 0.61 -0.75 4.29 4.13 3hvsA1 GLU 74 HB2 -0.06 0.16 0.11 -0.04 2.09 2.26 3hvsA1 GLU 74 HB3 -0.04 -0.12 0.06 -0.04 1.99 1.86 3hvsA1 GLU 74 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.21 3hvsA1 GLU 74 HG3 -0.05 0.18 0.00 -0.04 2.34 2.43 3hvsA1 ILE 75 H -0.06 0.34 -0.46 -0.55 8.25 7.52 3hvsA1 ILE 75 HA -0.02 -0.06 0.66 -0.75 4.18 4.00 3hvsA1 ILE 75 HB -0.04 0.18 0.08 -0.04 1.89 2.07 3hvsA1 ILE 75 HG12 -0.03 -0.08 -0.05 -0.04 1.49 1.29 3hvsA1 ILE 75 HG13 -0.06 0.09 -0.03 -0.04 1.21 1.18 3hvsA1 ILE 75 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 3hvsA1 ILE 75 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 3hvsA1 ASP 76 H -0.01 0.05 0.11 -0.55 8.40 8.00 3hvsA1 ASP 76 HA -0.01 0.01 0.42 -0.75 4.63 4.30 3hvsA1 ASP 76 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 3hvsA1 ASP 76 HB3 -0.00 0.01 0.09 -0.04 2.70 2.76 3hvsA1 ASN 77 H 0.00 0.08 0.21 -0.55 8.53 8.27 3hvsA1 ASN 77 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 3hvsA1 ASN 77 HB2 0.01 -0.09 -0.12 -0.04 2.88 2.64 3hvsA1 ASN 77 HB3 0.01 0.17 0.04 -0.04 2.79 2.97 3hvsA1 ASN 77 HD21 0.03 0.48 0.31 -0.04 7.03 7.81 3hvsA1 ASN 77 HD22 0.02 -0.05 0.11 -0.04 7.74 7.79 3hvsA1 THR 78 H -0.00 0.22 0.02 -0.55 8.28 7.96 3hvsA1 THR 78 HA -0.00 0.21 0.85 -0.75 4.39 4.69 3hvsA1 THR 78 HB -0.04 0.11 0.01 -0.04 4.32 4.36 3hvsA1 THR 78 HG23 -0.04 -0.04 -0.20 -0.04 1.22 0.89 3hvsA1 VAL 79 H -0.04 0.58 0.40 -0.55 8.24 8.64 3hvsA1 VAL 79 HA -0.05 0.31 0.96 -0.75 4.13 4.60 3hvsA1 VAL 79 HB -0.18 -0.01 0.03 -0.04 2.12 1.92 3hvsA1 VAL 79 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.87 3hvsA1 VAL 79 HG23 -0.35 0.01 -0.06 -0.04 0.95 0.51 3hvsA1 VAL 80 H -0.06 0.77 0.40 -0.55 8.24 8.80 3hvsA1 VAL 80 HA -0.01 0.13 1.01 -0.75 4.13 4.51 3hvsA1 VAL 80 HB -0.01 -0.00 0.20 -0.04 2.12 2.27 3hvsA1 VAL 80 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 3hvsA1 VAL 80 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 3hvsA1 LEU 81 H -0.02 0.86 0.33 -0.55 8.37 9.00 3hvsA1 LEU 81 HA -0.04 0.21 0.90 -0.75 4.35 4.66 3hvsA1 LEU 81 HB2 -0.08 -0.05 0.11 -0.04 1.64 1.57 3hvsA1 LEU 81 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.41 3hvsA1 LEU 81 HG -0.24 0.05 -0.20 -0.04 1.64 1.21 3hvsA1 LEU 81 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.61 3hvsA1 LEU 81 HD23 -0.49 0.02 -0.30 -0.04 0.89 0.09 3hvsA1 CYS 82 H 0.03 0.72 0.27 -0.55 8.50 8.97 3hvsA1 CYS 82 HA 0.18 0.31 0.87 -0.75 4.58 5.19 3hvsA1 CYS 82 HB2 0.03 -0.03 0.09 -0.04 2.97 3.02 3hvsA1 CYS 82 HB3 -0.18 -0.06 0.03 -0.04 2.97 2.72 3hvsA1 ILE 83 H 0.11 0.74 0.39 -0.55 8.25 8.94 3hvsA1 ILE 83 HA -0.10 0.30 0.86 -0.75 4.18 4.49 3hvsA1 ILE 83 HB -0.07 -0.01 -0.03 -0.04 1.89 1.74 3hvsA1 ILE 83 HG12 -0.29 -0.03 -0.26 -0.04 1.49 0.87 3hvsA1 ILE 83 HG13 -0.12 -0.02 -0.63 -0.04 1.21 0.40 3hvsA1 ILE 83 HG23 -0.31 -0.02 -0.23 -0.04 0.93 0.33 3hvsA1 ILE 83 HD13 -0.45 -0.01 -0.16 -0.04 0.88 0.22 3hvsA1 SER 84 H -0.07 0.56 0.44 -0.55 8.46 8.85 3hvsA1 SER 84 HA 0.02 0.26 0.65 -0.75 4.49 4.67 3hvsA1 SER 84 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 3hvsA1 SER 84 HB3 -0.03 0.07 -0.27 -0.04 3.93 3.66 3hvsA1 ALA 85 H 0.01 0.31 0.24 -0.55 8.40 8.40 3hvsA1 ALA 85 HA 0.04 -0.04 0.73 -0.75 4.34 4.31 3hvsA1 ALA 85 HB3 0.02 0.05 0.15 -0.04 1.41 1.60 3hvsA1 ASP 86 H -0.03 -0.03 -0.12 -0.55 8.40 7.68 3hvsA1 ASP 86 HA -0.03 0.07 0.47 -0.75 4.63 4.38 3hvsA1 ASP 86 HB2 -0.08 0.01 -0.11 -0.04 2.71 2.49 3hvsA1 ASP 86 HB3 -0.05 0.03 -0.04 -0.04 2.70 2.60 3hvsA1 LEU 87 H -0.08 0.10 0.16 -0.55 8.37 8.00 3hvsA1 LEU 87 HA -0.31 0.15 0.53 -0.75 4.35 3.97 3hvsA1 LEU 87 HB2 -0.09 -0.09 0.10 -0.04 1.64 1.51 3hvsA1 LEU 87 HB3 -0.52 -0.00 0.12 -0.04 1.64 1.19 3hvsA1 LEU 87 HG -0.10 0.02 0.11 -0.04 1.64 1.62 3hvsA1 LEU 87 HD13 -0.02 0.02 0.04 -0.04 0.93 0.92 3hvsA1 LEU 87 HD23 -0.61 0.03 0.03 -0.04 0.89 0.30 3hvsA1 PRO 88 HA -0.16 0.06 0.37 -0.51 4.44 4.20 3hvsA1 PRO 88 HB2 -0.58 0.05 0.08 -0.04 2.28 1.79 3hvsA1 PRO 88 HB3 -0.18 0.05 -0.02 -0.04 2.02 1.83 3hvsA1 PRO 88 HG2 -0.12 0.07 0.01 -0.04 2.03 1.95 3hvsA1 PRO 88 HG3 -0.07 0.10 -0.06 -0.04 2.03 1.96 3hvsA1 PRO 88 HD2 -0.84 0.11 0.20 -0.04 3.68 3.10 3hvsA1 PRO 88 HD3 -0.28 0.12 0.19 -0.04 3.65 3.63 3hvsA1 PHE 89 H -0.94 0.11 -0.24 -0.55 8.34 6.72 3hvsA1 PHE 89 HA -0.04 0.12 0.31 -0.75 4.62 4.26 3hvsA1 PHE 89 HB2 -0.08 -0.02 -0.04 -0.04 3.15 2.97 3hvsA1 PHE 89 HB3 -0.05 0.06 0.02 -0.04 3.06 3.05 3hvsA1 PHE 89 HD2 -0.09 0.02 -0.00 -0.04 7.28 7.17 3hvsA1 PHE 89 HE2 -0.09 0.04 -0.00 -0.04 7.38 7.28 3hvsA1 PHE 89 HZ -0.06 0.03 -0.00 -0.04 7.32 7.25 3hvsA1 ALA 90 H -0.01 0.37 -0.37 -0.55 8.40 7.84 3hvsA1 ALA 90 HA 0.04 0.14 0.53 -0.75 4.34 4.30 3hvsA1 ALA 90 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 3hvsA1 GLN 91 H -0.04 0.37 -0.22 -0.55 8.47 8.03 3hvsA1 GLN 91 HA -0.05 -0.01 0.18 -0.75 4.36 3.72 3hvsA1 GLN 91 HB2 -0.06 0.11 0.05 -0.04 2.15 2.20 3hvsA1 GLN 91 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.89 3hvsA1 GLN 91 HG2 -0.15 -0.13 -0.16 -0.04 2.40 1.92 3hvsA1 GLN 91 HG3 -0.09 0.13 -0.32 -0.04 2.39 2.06 3hvsA1 GLN 91 HE21 -0.09 0.37 -0.24 -0.04 6.97 6.98 3hvsA1 GLN 91 HE22 -0.12 -0.22 -0.13 -0.04 7.69 7.18 3hvsA1 SER 92 H 0.02 0.21 -0.50 -0.55 8.46 7.65 3hvsA1 SER 92 HA 0.05 0.06 0.48 -0.75 4.49 4.32 3hvsA1 SER 92 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 3hvsA1 SER 92 HB3 0.04 -0.00 0.06 -0.04 3.93 3.98 3hvsA1 ARG 93 H 0.04 0.46 -0.30 -0.55 8.46 8.12 3hvsA1 ARG 93 HA 0.03 0.11 0.51 -0.75 4.34 4.24 3hvsA1 ARG 93 HB2 0.03 0.13 0.12 -0.04 1.90 2.14 3hvsA1 ARG 93 HB3 0.03 -0.09 0.09 -0.04 1.80 1.79 3hvsA1 ARG 93 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 3hvsA1 ARG 93 HG3 0.03 0.00 -0.03 -0.04 1.67 1.63 3hvsA1 ARG 93 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 3hvsA1 ARG 93 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 3hvsA1 PHE 94 H 0.16 0.31 -0.26 -0.55 8.34 8.00 3hvsA1 PHE 94 HA -0.07 0.02 0.55 -0.75 4.62 4.36 3hvsA1 PHE 94 HB2 -0.08 0.04 0.17 -0.04 3.15 3.24 3hvsA1 PHE 94 HB3 -0.06 0.07 0.10 -0.04 3.06 3.14 3hvsA1 PHE 94 HD2 -0.11 0.08 0.03 -0.04 7.28 7.23 3hvsA1 PHE 94 HE2 -0.23 0.07 -0.12 -0.04 7.38 7.07 3hvsA1 PHE 94 HZ -0.16 0.08 -0.09 -0.04 7.32 7.11 3hvsA1 CYS 95 H -0.26 0.09 0.19 -0.55 8.50 7.97 3hvsA1 CYS 95 HA -0.17 0.25 0.74 -0.75 4.58 4.64 3hvsA1 CYS 95 HB2 -0.21 -0.09 0.06 -0.04 2.97 2.70 3hvsA1 CYS 95 HB3 -0.15 0.03 0.09 -0.04 2.97 2.89 3hvsA1 GLY 96 H -2.11 0.05 -0.15 -0.55 8.43 5.68 3hvsA1 GLY 96 HA2 -0.38 0.18 0.37 -0.51 4.01 3.67 3hvsA1 GLY 96 HA3 -0.81 -0.03 0.16 -0.51 4.01 2.83 3hvsA1 ALA 97 H -0.26 0.01 -0.28 -0.55 8.40 7.32 3hvsA1 ALA 97 HA -0.00 0.29 0.93 -0.75 4.34 4.80 3hvsA1 ALA 97 HB3 0.17 0.03 -0.14 -0.04 1.41 1.44 3hvsA1 GLU 98 H -0.07 0.00 -0.06 -0.55 8.60 7.93 3hvsA1 GLU 98 HA -0.00 -0.02 0.34 -0.75 4.29 3.85 3hvsA1 GLU 98 HB2 -0.02 0.05 0.11 -0.04 2.09 2.20 3hvsA1 GLU 98 HB3 -0.04 0.04 0.06 -0.04 1.99 2.00 3hvsA1 GLU 98 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3hvsA1 GLU 98 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 3hvsA1 GLY 99 H -0.01 0.10 0.17 -0.55 8.43 8.15 3hvsA1 GLY 99 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 3hvsA1 GLY 99 HA3 -0.02 0.09 0.43 -0.51 4.01 4.00 3hvsA1 LEU 100 H -0.02 0.54 -0.29 -0.55 8.37 8.06 3hvsA1 LEU 100 HA -0.02 0.10 0.84 -0.75 4.35 4.51 3hvsA1 LEU 100 HB2 -0.02 0.04 0.05 -0.04 1.64 1.66 3hvsA1 LEU 100 HB3 -0.03 0.08 -0.07 -0.04 1.64 1.57 3hvsA1 LEU 100 HG -0.05 0.05 -0.42 -0.04 1.64 1.18 3hvsA1 LEU 100 HD13 -0.06 0.02 -0.17 -0.04 0.93 0.68 3hvsA1 LEU 100 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 3hvsA1 ASN 101 H -0.01 0.16 0.04 -0.55 8.53 8.17 3hvsA1 ASN 101 HA 0.01 0.02 0.62 -0.75 4.76 4.65 3hvsA1 ASN 101 HB2 -0.01 0.03 0.13 -0.04 2.88 3.00 3hvsA1 ASN 101 HB3 0.00 0.06 0.01 -0.04 2.79 2.82 3hvsA1 ASN 101 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 3hvsA1 ASN 101 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 3hvsA1 ASN 102 H 0.02 0.06 0.17 -0.55 8.53 8.24 3hvsA1 ASN 102 HA 0.03 -0.04 0.32 -0.75 4.76 4.31 3hvsA1 ASN 102 HB2 -0.01 0.27 0.06 -0.04 2.88 3.16 3hvsA1 ASN 102 HB3 -0.01 0.04 0.40 -0.04 2.79 3.18 3hvsA1 ASN 102 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 3hvsA1 ASN 102 HD22 -0.00 0.17 -0.08 -0.04 7.74 7.78 3hvsA1 VAL 103 H 0.01 0.38 -0.30 -0.55 8.24 7.78 3hvsA1 VAL 103 HA 0.01 0.25 1.04 -0.75 4.13 4.68 3hvsA1 VAL 103 HB 0.02 0.12 0.17 -0.04 2.12 2.39 3hvsA1 VAL 103 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.92 3hvsA1 VAL 103 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.76 3hvsA1 ILE 104 H 0.03 0.65 0.34 -0.55 8.25 8.72 3hvsA1 ILE 104 HA 0.05 0.10 0.77 -0.75 4.18 4.35 3hvsA1 ILE 104 HB 0.00 0.04 0.07 -0.04 1.89 1.97 3hvsA1 ILE 104 HG12 0.08 -0.00 -0.15 -0.04 1.49 1.38 3hvsA1 ILE 104 HG13 0.05 -0.05 -0.50 -0.04 1.21 0.67 3hvsA1 ILE 104 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.76 3hvsA1 ILE 104 HD13 0.17 0.00 -0.13 -0.04 0.88 0.88 3hvsA1 THR 105 H 0.04 0.12 0.19 -0.55 8.28 8.08 3hvsA1 THR 105 HA -0.03 0.33 0.99 -0.75 4.39 4.93 3hvsA1 THR 105 HB -0.10 0.02 0.02 -0.04 4.32 4.23 3hvsA1 THR 105 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 3hvsA1 LEU 106 H -0.08 0.71 0.39 -0.55 8.37 8.84 3hvsA1 LEU 106 HA -0.03 0.24 0.87 -0.75 4.35 4.67 3hvsA1 LEU 106 HB2 -0.12 0.00 -0.13 -0.04 1.64 1.36 3hvsA1 LEU 106 HB3 -0.09 -0.07 -0.15 -0.04 1.64 1.29 3hvsA1 LEU 106 HG 0.00 -0.01 -0.64 -0.04 1.64 0.96 3hvsA1 LEU 106 HD13 0.05 -0.00 -0.25 -0.04 0.93 0.69 3hvsA1 LEU 106 HD23 0.05 0.02 -0.27 -0.04 0.89 0.66 3hvsA1 SER 107 H -0.02 0.69 0.38 -0.55 8.46 8.96 3hvsA1 SER 107 HA -0.03 0.38 1.09 -0.75 4.49 5.18 3hvsA1 SER 107 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 3hvsA1 SER 107 HB3 0.15 -0.04 0.15 -0.04 3.93 4.16 3hvsA1 THR 108 H 0.01 0.60 0.33 -0.55 8.28 8.67 3hvsA1 THR 108 HA -0.07 0.16 0.80 -0.75 4.39 4.54 3hvsA1 THR 108 HB 0.05 -0.01 0.04 -0.04 4.32 4.35 3hvsA1 THR 108 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.03 3hvsA1 PHE 109 H 0.26 0.15 -0.27 -0.55 8.34 7.92 3hvsA1 PHE 109 HA -0.01 0.12 0.08 -0.75 4.62 4.06 3hvsA1 PHE 109 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 3hvsA1 PHE 109 HB3 -0.04 0.07 0.01 -0.04 3.06 3.06 3hvsA1 PHE 109 HD2 -0.04 0.00 -0.08 -0.04 7.28 7.12 3hvsA1 PHE 109 HE2 -0.05 0.02 -0.03 -0.04 7.38 7.28 3hvsA1 PHE 109 HZ -0.05 0.05 -0.02 -0.04 7.32 7.25 3hvsA1 ARG 110 H -0.62 0.07 -0.35 -0.55 8.46 7.01 3hvsA1 ARG 110 HA -0.20 0.25 0.84 -0.75 4.34 4.47 3hvsA1 ARG 110 HB2 -0.26 0.01 0.20 -0.04 1.90 1.81 3hvsA1 ARG 110 HB3 -0.60 0.04 -0.00 -0.04 1.80 1.19 3hvsA1 ARG 110 HG2 -1.33 -0.05 -0.08 -0.04 1.67 0.17 3hvsA1 ARG 110 HG3 -0.42 0.02 -0.18 -0.04 1.67 1.05 3hvsA1 ARG 110 HD2 -0.18 0.00 0.00 -0.04 3.22 3.00 3hvsA1 ARG 110 HD3 -0.25 0.02 -0.02 -0.04 3.22 2.93 3hvsA1 ASN 111 H -0.11 0.54 -0.27 -0.55 8.53 8.15 3hvsA1 ASN 111 HA -0.02 0.13 0.68 -0.75 4.76 4.79 3hvsA1 ASN 111 HB2 -0.06 -0.04 0.18 -0.04 2.88 2.93 3hvsA1 ASN 111 HB3 0.04 -0.01 0.30 -0.04 2.79 3.07 3hvsA1 ASN 111 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 3hvsA1 ASN 111 HD22 0.01 -0.09 0.12 -0.04 7.74 7.74 3hvsA1 ALA 112 H -0.00 0.22 -0.03 -0.55 8.40 8.04 3hvsA1 ALA 112 HA 0.05 0.13 0.42 -0.75 4.34 4.18 3hvsA1 ALA 112 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3hvsA1 GLU 113 H 0.04 0.10 -0.29 -0.55 8.60 7.91 3hvsA1 GLU 113 HA 0.03 0.08 0.43 -0.75 4.29 4.07 3hvsA1 GLU 113 HB2 0.05 0.05 0.07 -0.04 2.09 2.21 3hvsA1 GLU 113 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 3hvsA1 GLU 113 HG2 0.13 0.06 -0.26 -0.04 2.34 2.22 3hvsA1 GLU 113 HG3 0.07 0.05 -0.05 -0.04 2.34 2.37 3hvsA1 PHE 114 H 0.19 0.50 -0.34 -0.55 8.34 8.14 3hvsA1 PHE 114 HA 0.09 0.08 0.36 -0.75 4.62 4.40 3hvsA1 PHE 114 HB2 -0.03 0.00 0.09 -0.04 3.15 3.17 3hvsA1 PHE 114 HB3 -0.07 0.12 0.11 -0.04 3.06 3.18 3hvsA1 PHE 114 HD2 -0.24 -0.01 -0.17 -0.04 7.28 6.81 3hvsA1 PHE 114 HE2 -1.01 0.03 -0.17 -0.04 7.38 6.19 3hvsA1 PHE 114 HZ -0.67 0.02 -0.15 -0.04 7.32 6.48 3hvsA1 LEU 115 H 0.10 0.31 -0.18 -0.55 8.37 8.05 3hvsA1 LEU 115 HA -0.23 0.06 0.25 -0.75 4.35 3.69 3hvsA1 LEU 115 HB2 0.02 0.16 0.05 -0.04 1.64 1.83 3hvsA1 LEU 115 HB3 -0.01 -0.05 -0.18 -0.04 1.64 1.35 3hvsA1 LEU 115 HG 0.18 -0.03 -0.03 -0.04 1.64 1.73 3hvsA1 LEU 115 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 3hvsA1 LEU 115 HD23 0.16 -0.00 -0.17 -0.04 0.89 0.84 3hvsA1 GLN 116 H -0.02 0.26 -0.26 -0.55 8.47 7.90 3hvsA1 GLN 116 HA -0.05 0.03 0.52 -0.75 4.36 4.11 3hvsA1 GLN 116 HB2 -0.01 0.09 0.10 -0.04 2.15 2.30 3hvsA1 GLN 116 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.91 3hvsA1 GLN 116 HG2 -0.01 0.02 0.00 -0.04 2.40 2.37 3hvsA1 GLN 116 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 3hvsA1 GLN 116 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 3hvsA1 GLN 116 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.56 3hvsA1 ALA 117 H -0.03 0.59 -0.04 -0.55 8.40 8.36 3hvsA1 ALA 117 HA -0.06 0.03 0.38 -0.75 4.34 3.93 3hvsA1 ALA 117 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 3hvsA1 TYR 118 H -0.14 0.43 -0.29 -0.55 8.29 7.74 3hvsA1 TYR 118 HA -0.18 0.18 0.69 -0.75 4.56 4.50 3hvsA1 TYR 118 HB2 -0.93 0.12 0.02 -0.04 3.06 2.22 3hvsA1 TYR 118 HB3 -0.37 -0.04 0.02 -0.04 2.98 2.55 3hvsA1 TYR 118 HD2 -0.24 0.00 -0.06 -0.04 7.15 6.81 3hvsA1 TYR 118 HE2 0.19 0.04 -0.12 -0.04 6.85 6.93 3hvsA1 GLY 119 H -0.10 0.28 -0.52 -0.55 8.43 7.55 3hvsA1 GLY 119 HA2 -0.07 0.18 0.14 -0.51 4.01 3.75 3hvsA1 GLY 119 HA3 -0.08 -0.03 -0.37 -0.51 4.01 3.02 3hvsA1 VAL 120 H -0.09 0.47 -0.07 -0.55 8.24 8.00 3hvsA1 VAL 120 HA -0.05 0.23 0.78 -0.75 4.13 4.33 3hvsA1 VAL 120 HB -0.04 -0.12 0.07 -0.04 2.12 2.00 3hvsA1 VAL 120 HG13 -0.04 0.07 -0.29 -0.04 0.97 0.67 3hvsA1 VAL 120 HG23 -0.10 -0.03 -0.18 -0.04 0.95 0.60 3hvsA1 ALA 121 H -0.05 0.23 -0.09 -0.55 8.40 7.94 3hvsA1 ALA 121 HA -0.02 0.12 0.38 -0.75 4.34 4.07 3hvsA1 ALA 121 HB3 -0.02 -0.03 -0.14 -0.04 1.41 1.18 3hvsA1 ILE 122 H -0.03 0.61 0.30 -0.55 8.25 8.59 3hvsA1 ILE 122 HA -0.04 0.14 0.64 -0.75 4.18 4.17 3hvsA1 ILE 122 HB -0.04 0.15 0.06 -0.04 1.89 2.02 3hvsA1 ILE 122 HG12 -0.05 -0.04 -0.16 -0.04 1.49 1.20 3hvsA1 ILE 122 HG13 -0.04 0.02 -0.20 -0.04 1.21 0.94 3hvsA1 ILE 122 HG23 -0.04 -0.06 -0.25 -0.04 0.93 0.54 3hvsA1 ILE 122 HD13 -0.09 -0.03 -0.25 -0.04 0.88 0.47 3hvsA1 ALA 123 H -0.03 0.69 0.34 -0.55 8.40 8.86 3hvsA1 ALA 123 HA -0.01 0.12 0.70 -0.75 4.34 4.39 3hvsA1 ALA 123 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 3hvsA1 ASP 124 H -0.02 0.17 0.13 -0.55 8.40 8.14 3hvsA1 ASP 124 HA -0.00 0.20 0.61 -0.75 4.63 4.68 3hvsA1 ASP 124 HB2 0.00 -0.05 0.18 -0.04 2.71 2.81 3hvsA1 ASP 124 HB3 -0.01 0.10 -0.09 -0.04 2.70 2.66 3hvsA1 GLY 125 H 0.01 0.13 0.14 -0.55 8.43 8.16 3hvsA1 GLY 125 HA2 0.03 0.07 0.36 -0.51 4.01 3.97 3hvsA1 GLY 125 HA3 0.03 0.12 0.49 -0.51 4.01 4.14 3hvsA1 PRO 126 HA 0.02 0.13 0.43 -0.51 4.44 4.51 3hvsA1 PRO 126 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 3hvsA1 PRO 126 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 3hvsA1 PRO 126 HG2 0.16 0.01 0.08 -0.04 2.03 2.23 3hvsA1 PRO 126 HG3 0.14 0.06 0.07 -0.04 2.03 2.26 3hvsA1 PRO 126 HD2 0.09 0.12 0.24 -0.04 3.68 4.09 3hvsA1 PRO 126 HD3 0.06 0.13 0.15 -0.04 3.65 3.95 3hvsA1 LEU 127 H -0.02 0.09 -0.27 -0.55 8.37 7.63 3hvsA1 LEU 127 HA -0.07 0.17 0.63 -0.75 4.35 4.33 3hvsA1 LEU 127 HB2 -0.14 0.03 -0.05 -0.04 1.64 1.44 3hvsA1 LEU 127 HB3 -0.16 -0.01 0.08 -0.04 1.64 1.51 3hvsA1 LEU 127 HG -0.27 -0.05 -0.05 -0.04 1.64 1.24 3hvsA1 LEU 127 HD13 -0.99 -0.00 -0.04 -0.04 0.93 -0.15 3hvsA1 LEU 127 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.48 3hvsA1 LYS 128 H -0.01 0.35 -0.61 -0.55 8.42 7.59 3hvsA1 LYS 128 HA -0.02 0.05 0.11 -0.75 4.32 3.70 3hvsA1 LYS 128 HB2 -0.00 -0.06 -0.31 -0.04 1.87 1.45 3hvsA1 LYS 128 HB3 -0.00 -0.00 -0.10 -0.04 1.79 1.65 3hvsA1 LYS 128 HG2 -0.00 -0.01 -0.28 -0.04 1.46 1.12 3hvsA1 LYS 128 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 3hvsA1 LYS 128 HD2 -0.00 0.04 -0.11 -0.04 1.69 1.58 3hvsA1 LYS 128 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 3hvsA1 LYS 128 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 3hvsA1 LYS 128 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3hvsA1 GLY 129 H -0.01 0.53 0.23 -0.55 8.43 8.63 3hvsA1 GLY 129 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 3hvsA1 GLY 129 HA3 0.00 0.10 0.62 -0.51 4.01 4.22 3hvsA1 LEU 130 H -0.02 0.60 -0.18 -0.55 8.37 8.21 3hvsA1 LEU 130 HA -0.00 -0.02 0.75 -0.75 4.35 4.32 3hvsA1 LEU 130 HB2 -0.06 0.08 0.11 -0.04 1.64 1.73 3hvsA1 LEU 130 HB3 -0.03 0.02 0.26 -0.04 1.64 1.85 3hvsA1 LEU 130 HG -0.03 0.12 -0.08 -0.04 1.64 1.60 3hvsA1 LEU 130 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 3hvsA1 LEU 130 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 3hvsA1 ALA 131 H 0.01 0.05 0.20 -0.55 8.40 8.11 3hvsA1 ALA 131 HA -0.01 0.20 0.82 -0.75 4.34 4.60 3hvsA1 ALA 131 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 3hvsA1 ALA 132 H -0.03 0.67 0.20 -0.55 8.40 8.68 3hvsA1 ALA 132 HA -0.05 0.01 0.62 -0.75 4.34 4.16 3hvsA1 ALA 132 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 3hvsA1 ARG 133 H -0.05 0.07 0.15 -0.55 8.46 8.07 3hvsA1 ARG 133 HA -0.15 0.33 0.74 -0.75 4.34 4.51 3hvsA1 ARG 133 HB2 -0.05 0.06 0.27 -0.04 1.90 2.14 3hvsA1 ARG 133 HB3 -0.07 -0.10 0.18 -0.04 1.80 1.77 3hvsA1 ARG 133 HG2 -0.10 0.10 0.04 -0.04 1.67 1.68 3hvsA1 ARG 133 HG3 -0.19 -0.07 -0.09 -0.04 1.67 1.28 3hvsA1 ARG 133 HD2 -0.41 0.27 0.26 -0.04 3.22 3.29 3hvsA1 ARG 133 HD3 -0.04 -0.01 0.13 -0.04 3.22 3.25 3hvsA1 ALA 134 H -0.20 0.59 0.39 -0.55 8.40 8.64 3hvsA1 ALA 134 HA -0.09 0.14 0.91 -0.75 4.34 4.54 3hvsA1 ALA 134 HB3 -0.05 0.01 -0.17 -0.04 1.41 1.16 3hvsA1 VAL 135 H -0.03 0.48 0.36 -0.55 8.24 8.50 3hvsA1 VAL 135 HA 0.02 0.39 1.05 -0.75 4.13 4.84 3hvsA1 VAL 135 HB 0.14 -0.10 0.08 -0.04 2.12 2.19 3hvsA1 VAL 135 HG13 0.18 0.01 -0.18 -0.04 0.97 0.93 3hvsA1 VAL 135 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.61 3hvsA1 VAL 136 H 0.11 0.58 0.28 -0.55 8.24 8.65 3hvsA1 VAL 136 HA 0.11 0.23 0.97 -0.75 4.13 4.68 3hvsA1 VAL 136 HB 0.14 -0.08 0.12 -0.04 2.12 2.26 3hvsA1 VAL 136 HG13 0.19 0.02 -0.13 -0.04 0.97 1.00 3hvsA1 VAL 136 HG23 0.09 0.00 -0.17 -0.04 0.95 0.84 3hvsA1 VAL 137 H 0.21 0.72 0.31 -0.55 8.24 8.94 3hvsA1 VAL 137 HA 0.15 0.27 1.08 -0.75 4.13 4.87 3hvsA1 VAL 137 HB 0.23 -0.12 0.15 -0.04 2.12 2.34 3hvsA1 VAL 137 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 3hvsA1 VAL 137 HG23 0.19 -0.00 -0.13 -0.04 0.95 0.97 3hvsA1 ILE 138 H 0.11 0.83 0.40 -0.55 8.25 9.05 3hvsA1 ILE 138 HA 0.11 0.21 0.95 -0.75 4.18 4.69 3hvsA1 ILE 138 HB 0.13 -0.00 0.14 -0.04 1.89 2.11 3hvsA1 ILE 138 HG12 0.20 -0.02 -0.23 -0.04 1.49 1.39 3hvsA1 ILE 138 HG13 0.19 -0.04 -0.42 -0.04 1.21 0.90 3hvsA1 ILE 138 HG23 0.12 0.04 -0.21 -0.04 0.93 0.83 3hvsA1 ILE 138 HD13 0.32 -0.00 -0.14 -0.04 0.88 1.01 3hvsA1 ASP 139 H 0.07 0.58 0.25 -0.55 8.40 8.75 3hvsA1 ASP 139 HA 0.06 0.23 0.66 -0.75 4.63 4.82 3hvsA1 ASP 139 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 3hvsA1 ASP 139 HB3 0.05 0.08 0.02 -0.04 2.70 2.81 3hvsA1 GLU 140 H 0.04 0.17 0.11 -0.55 8.60 8.37 3hvsA1 GLU 140 HA 0.05 0.32 0.44 -0.75 4.29 4.34 3hvsA1 GLU 140 HB2 0.03 -0.05 0.03 -0.04 2.09 2.05 3hvsA1 GLU 140 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 3hvsA1 GLU 140 HG2 0.03 0.20 -0.04 -0.04 2.34 2.49 3hvsA1 GLU 140 HG3 0.04 0.05 -0.39 -0.04 2.34 2.00 3hvsA1 ASN 141 H 0.04 0.03 -0.22 -0.55 8.53 7.83 3hvsA1 ASN 141 HA 0.03 0.18 0.66 -0.75 4.76 4.87 3hvsA1 ASN 141 HB2 0.03 -0.07 0.00 -0.04 2.88 2.80 3hvsA1 ASN 141 HB3 0.02 0.04 0.10 -0.04 2.79 2.92 3hvsA1 ASN 141 HD21 0.02 0.03 -0.02 -0.04 7.03 7.03 3hvsA1 ASN 141 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 3hvsA1 ASP 142 H 0.05 0.45 -0.48 -0.55 8.40 7.88 3hvsA1 ASP 142 HA 0.07 0.12 0.20 -0.75 4.63 4.27 3hvsA1 ASP 142 HB2 0.04 0.13 -0.14 -0.04 2.71 2.69 3hvsA1 ASP 142 HB3 0.06 0.01 0.24 -0.04 2.70 2.97 3hvsA1 ASN 143 H 0.05 -0.05 -0.28 -0.55 8.53 7.70 3hvsA1 ASN 143 HA 0.04 0.21 0.96 -0.75 4.76 5.21 3hvsA1 ASN 143 HB2 0.04 -0.14 -0.04 -0.04 2.88 2.70 3hvsA1 ASN 143 HB3 0.03 0.13 -0.11 -0.04 2.79 2.80 3hvsA1 ASN 143 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3hvsA1 ASN 143 HD22 0.03 -0.06 -0.06 -0.04 7.74 7.61 3hvsA1 VAL 144 H 0.04 0.76 0.19 -0.55 8.24 8.68 3hvsA1 VAL 144 HA 0.09 0.22 0.83 -0.75 4.13 4.51 3hvsA1 VAL 144 HB 0.01 0.05 0.03 -0.04 2.12 2.16 3hvsA1 VAL 144 HG13 0.03 0.00 -0.45 -0.04 0.97 0.52 3hvsA1 VAL 144 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 3hvsA1 ILE 145 H 0.10 0.61 0.35 -0.55 8.25 8.76 3hvsA1 ILE 145 HA 0.07 0.14 1.12 -0.75 4.18 4.75 3hvsA1 ILE 145 HB 0.08 0.02 0.09 -0.04 1.89 2.05 3hvsA1 ILE 145 HG12 0.09 0.02 -0.15 -0.04 1.49 1.42 3hvsA1 ILE 145 HG13 0.13 -0.01 -0.20 -0.04 1.21 1.08 3hvsA1 ILE 145 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 3hvsA1 ILE 145 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 3hvsA1 PHE 146 H 0.16 0.35 0.22 -0.55 8.34 8.52 3hvsA1 PHE 146 HA 0.02 0.11 0.53 -0.75 4.62 4.52 3hvsA1 PHE 146 HB2 0.04 0.13 -0.00 -0.04 3.15 3.28 3hvsA1 PHE 146 HB3 0.05 -0.08 0.03 -0.04 3.06 3.02 3hvsA1 PHE 146 HD2 0.03 0.01 -0.19 -0.04 7.28 7.09 3hvsA1 PHE 146 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 3hvsA1 PHE 146 HZ -0.04 -0.09 -0.07 -0.04 7.32 7.08 3hvsA1 SER 147 H -0.70 0.27 0.18 -0.55 8.46 7.66 3hvsA1 SER 147 HA -0.20 0.31 0.49 -0.75 4.49 4.33 3hvsA1 SER 147 HB2 -0.09 0.04 0.15 -0.04 3.95 4.01 3hvsA1 SER 147 HB3 -0.08 -0.02 -0.07 -0.04 3.93 3.72 3hvsA1 GLN 148 H -0.15 0.63 0.31 -0.55 8.47 8.71 3hvsA1 GLN 148 HA -0.20 0.14 0.61 -0.75 4.36 4.16 3hvsA1 GLN 148 HB2 -0.20 0.07 -0.03 -0.04 2.15 1.95 3hvsA1 GLN 148 HB3 -0.03 -0.10 0.09 -0.04 2.02 1.94 3hvsA1 GLN 148 HG2 -0.07 0.00 -0.49 -0.04 2.40 1.80 3hvsA1 GLN 148 HG3 -0.08 0.09 0.00 -0.04 2.39 2.37 3hvsA1 GLN 148 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 3hvsA1 GLN 148 HE22 -0.03 0.11 0.00 -0.04 7.69 7.73 3hvsA1 LEU 149 H -0.09 0.23 0.07 -0.55 8.37 8.03 3hvsA1 LEU 149 HA -0.07 0.20 0.80 -0.75 4.35 4.53 3hvsA1 LEU 149 HB2 -0.06 0.05 0.04 -0.04 1.64 1.63 3hvsA1 LEU 149 HB3 -0.06 -0.04 0.15 -0.04 1.64 1.65 3hvsA1 LEU 149 HG -0.05 0.04 -0.22 -0.04 1.64 1.37 3hvsA1 LEU 149 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.83 3hvsA1 LEU 149 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 3hvsA1 VAL 150 H -0.07 0.62 0.13 -0.55 8.24 8.37 3hvsA1 VAL 150 HA -0.05 -0.06 0.19 -0.75 4.13 3.46 3hvsA1 VAL 150 HB -0.06 0.07 0.01 -0.04 2.12 2.09 3hvsA1 VAL 150 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 3hvsA1 VAL 150 HG23 -0.12 0.00 -0.16 -0.04 0.95 0.63 3hvsA1 ASP 151 H -0.01 0.08 0.17 -0.55 8.40 8.10 3hvsA1 ASP 151 HA 0.05 0.16 0.46 -0.75 4.63 4.55 3hvsA1 ASP 151 HB2 0.03 0.04 0.17 -0.04 2.71 2.91 3hvsA1 ASP 151 HB3 0.03 -0.07 0.07 -0.04 2.70 2.70 3hvsA1 GLU 152 H 0.03 0.14 -0.16 -0.55 8.60 8.05 3hvsA1 GLU 152 HA 0.13 0.26 0.92 -0.75 4.29 4.84 3hvsA1 GLU 152 HB2 0.05 0.07 -0.04 -0.04 2.09 2.13 3hvsA1 GLU 152 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 3hvsA1 GLU 152 HG2 0.03 0.07 -0.05 -0.04 2.34 2.35 3hvsA1 GLU 152 HG3 0.06 -0.13 -0.18 -0.04 2.34 2.06 3hvsA1 ILE 153 H 0.13 0.69 0.33 -0.55 8.25 8.86 3hvsA1 ILE 153 HA 0.02 0.11 0.33 -0.75 4.18 3.89 3hvsA1 ILE 153 HB 0.12 -0.03 0.20 -0.04 1.89 2.14 3hvsA1 ILE 153 HG12 -0.02 -0.14 0.13 -0.04 1.49 1.42 3hvsA1 ILE 153 HG13 0.03 0.10 0.07 -0.04 1.21 1.38 3hvsA1 ILE 153 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.83 3hvsA1 ILE 153 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 3hvsA1 THR 154 H 0.13 -0.03 -0.32 -0.55 8.28 7.51 3hvsA1 THR 154 HA 0.11 0.20 0.78 -0.75 4.39 4.72 3hvsA1 THR 154 HB 0.11 0.04 0.16 -0.04 4.32 4.58 3hvsA1 THR 154 HG23 0.29 -0.01 0.02 -0.04 1.22 1.48 3hvsA1 THR 155 H 0.03 0.51 -0.17 -0.55 8.28 8.11 3hvsA1 THR 155 HA 0.03 0.13 0.75 -0.75 4.39 4.54 3hvsA1 THR 155 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 3hvsA1 THR 155 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.06 3hvsA1 GLU 156 H -0.02 0.06 0.14 -0.55 8.60 8.24 3hvsA1 GLU 156 HA -0.12 0.13 0.51 -0.75 4.29 4.06 3hvsA1 GLU 156 HB2 -0.07 -0.05 0.12 -0.04 2.09 2.05 3hvsA1 GLU 156 HB3 -0.26 0.13 0.04 -0.04 1.99 1.85 3hvsA1 GLU 156 HG2 0.11 -0.00 0.01 -0.04 2.34 2.41 3hvsA1 GLU 156 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 3hvsA1 PRO 157 HA -0.21 0.11 0.62 -0.51 4.44 4.46 3hvsA1 PRO 157 HB2 -0.50 -0.01 -0.23 -0.04 2.28 1.50 3hvsA1 PRO 157 HB3 -0.23 0.05 -0.00 -0.04 2.02 1.80 3hvsA1 PRO 157 HG2 -0.56 0.04 -0.05 -0.04 2.03 1.42 3hvsA1 PRO 157 HG3 -0.31 0.11 -0.03 -0.04 2.03 1.76 3hvsA1 PRO 157 HD2 -0.99 0.02 0.13 -0.04 3.68 2.81 3hvsA1 PRO 157 HD3 -0.26 0.24 0.20 -0.04 3.65 3.79 3hvsA1 ASP 158 H -0.10 0.19 0.03 -0.55 8.40 7.97 3hvsA1 ASP 158 HA -0.08 0.10 0.48 -0.75 4.63 4.38 3hvsA1 ASP 158 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 3hvsA1 ASP 158 HB3 0.13 0.04 0.19 -0.04 2.70 3.02 3hvsA1 TYR 159 H -0.14 0.47 0.13 -0.55 8.29 8.20 3hvsA1 TYR 159 HA -0.38 0.09 0.14 -0.75 4.56 3.65 3hvsA1 TYR 159 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.04 3hvsA1 TYR 159 HB3 -0.00 0.04 -0.02 -0.04 2.98 2.96 3hvsA1 TYR 159 HD2 -0.78 -0.02 -0.05 -0.04 7.15 6.27 3hvsA1 TYR 159 HE2 -0.24 -0.04 -0.08 -0.04 6.85 6.45 3hvsA1 GLU 160 H 0.07 0.08 -0.16 -0.55 8.60 8.04 3hvsA1 GLU 160 HA 0.07 0.12 0.37 -0.75 4.29 4.09 3hvsA1 GLU 160 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 3hvsA1 GLU 160 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 3hvsA1 GLU 160 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 3hvsA1 GLU 160 HG3 0.03 0.03 0.01 -0.04 2.34 2.38 3hvsA1 ALA 161 H -0.03 0.08 -0.29 -0.55 8.40 7.61 3hvsA1 ALA 161 HA -0.06 0.08 0.40 -0.75 4.34 4.01 3hvsA1 ALA 161 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3hvsA1 ALA 162 H -0.36 0.36 -0.19 -0.55 8.40 7.67 3hvsA1 ALA 162 HA -0.87 0.04 0.43 -0.75 4.34 3.18 3hvsA1 ALA 162 HB3 -0.14 0.02 -0.03 -0.04 1.41 1.22 3hvsA1 LEU 163 H 0.04 0.55 -0.16 -0.55 8.37 8.26 3hvsA1 LEU 163 HA 0.04 0.08 0.36 -0.75 4.35 4.07 3hvsA1 LEU 163 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 3hvsA1 LEU 163 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 3hvsA1 LEU 163 HG 0.39 0.03 -0.01 -0.04 1.64 2.00 3hvsA1 LEU 163 HD13 0.13 -0.04 -0.12 -0.04 0.93 0.86 3hvsA1 LEU 163 HD23 -0.11 0.02 -0.14 -0.04 0.89 0.63 3hvsA1 ALA 164 H -0.04 0.42 -0.27 -0.55 8.40 7.96 3hvsA1 ALA 164 HA -0.01 0.02 0.44 -0.75 4.34 4.04 3hvsA1 ALA 164 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3hvsA1 VAL 165 H -0.08 0.44 -0.18 -0.55 8.24 7.87 3hvsA1 VAL 165 HA 0.02 0.03 0.30 -0.75 4.13 3.73 3hvsA1 VAL 165 HB -0.04 0.08 0.08 -0.04 2.12 2.20 3hvsA1 VAL 165 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 3hvsA1 VAL 165 HG23 0.08 0.02 0.07 -0.04 0.95 1.08 3hvsA1 LEU 166 H -0.01 0.31 -0.44 -0.55 8.37 7.68 3hvsA1 LEU 166 HA 0.02 0.03 0.42 -0.75 4.35 4.06 3hvsA1 LEU 166 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 3hvsA1 LEU 166 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.56 3hvsA1 LEU 166 HG 0.02 -0.03 -0.07 -0.04 1.64 1.52 3hvsA1 LEU 166 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3hvsA1 LEU 166 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 3hvsA1 LYS 167 H -0.00 0.33 -0.22 -0.55 8.42 7.97 3hvsA1 LYS 167 HA -0.00 0.10 0.77 -0.75 4.32 4.44 3hvsA1 LYS 167 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 3hvsA1 LYS 167 HB3 -0.00 -0.09 0.00 -0.04 1.79 1.66 3hvsA1 LYS 167 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 3hvsA1 LYS 167 HG3 -0.01 0.19 0.01 -0.04 1.46 1.61 3hvsA1 LYS 167 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 3hvsA1 LYS 167 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 3hvsA1 LYS 167 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.89 3hvsA1 LYS 167 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.87 3hvsA1 ALA 168 H 0.01 0.47 -0.16 -0.55 8.40 8.17 3hvsA1 ALA 168 HA 0.01 0.07 0.21 -0.75 4.34 3.87 3hvsA1 ALA 168 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41