============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 1 0.900 13.488 44.372 18.797 -99.200 -91.000 HIS 34 0.900 27.857 39.095 31.669 -99.200 -91.000 TYR 42 0.840 23.926 48.710 22.550 -99.200 -91.000 PHE 55 1.000 25.378 51.134 44.640 -99.200 -91.000 TYR 67 0.840 21.100 55.201 41.494 -99.200 -91.000 PHE 88 1.000 33.142 48.524 64.852 -99.200 -91.000 HIS 95 0.900 26.943 38.807 52.793 -99.200 -91.000 PHE 107 1.000 15.565 47.317 49.566 -99.200 -91.000 PHE 108 1.000 20.579 45.846 50.908 -99.200 -91.000 HIS 116 0.900 26.317 31.249 48.619 -99.200 -91.000 PHE 124 1.000 25.055 46.590 45.718 -99.200 -91.000 HIS 127 0.900 29.634 53.029 44.858 -99.200 -91.000 TYR 132 0.840 27.359 54.963 57.757 -99.200 -91.000 TYR 136 0.840 39.786 55.767 62.320 -99.200 -91.000 TYR 144 0.840 33.147 52.700 54.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vxzA1 HIS 5 HA 0.00 -0.07 0.18 -0.75 4.63 3.98 2vxzA1 HIS 5 HB2 -0.00 0.01 -0.05 -0.04 3.26 3.18 2vxzA1 HIS 5 HB3 0.00 -0.16 0.01 -0.04 3.20 3.02 2vxzA1 HIS 5 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.92 2vxzA1 HIS 5 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2vxzA1 SER 6 H 0.12 0.04 0.10 -0.55 8.46 8.17 2vxzA1 SER 6 HA 0.04 0.16 0.56 -0.75 4.49 4.49 2vxzA1 SER 6 HB2 0.03 -0.02 0.16 -0.04 3.95 4.07 2vxzA1 SER 6 HB3 0.04 0.11 0.15 -0.04 3.93 4.19 2vxzA1 ARG 7 H 0.02 0.17 0.17 -0.55 8.46 8.27 2vxzA1 ARG 7 HA 0.02 0.16 0.39 -0.75 4.34 4.15 2vxzA1 ARG 7 HB2 0.01 -0.06 0.16 -0.04 1.90 1.97 2vxzA1 ARG 7 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 2vxzA1 ARG 7 HG2 0.01 0.00 0.10 -0.04 1.67 1.74 2vxzA1 ARG 7 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2vxzA1 ARG 7 HD2 0.02 0.02 0.04 -0.04 3.22 3.25 2vxzA1 ARG 7 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 2vxzA1 GLU 8 H 0.01 0.06 -0.12 -0.55 8.60 8.01 2vxzA1 GLU 8 HA 0.00 0.14 0.40 -0.75 4.29 4.08 2vxzA1 GLU 8 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2vxzA1 GLU 8 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2vxzA1 GLU 8 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 2vxzA1 GLU 8 HG3 -0.00 0.00 -0.04 -0.04 2.34 2.25 2vxzA1 VAL 9 H 0.01 0.02 -0.28 -0.55 8.24 7.44 2vxzA1 VAL 9 HA -0.05 0.05 0.31 -0.75 4.13 3.69 2vxzA1 VAL 9 HB 0.02 -0.02 0.08 -0.04 2.12 2.17 2vxzA1 VAL 9 HG13 -0.30 0.03 -0.13 -0.04 0.97 0.53 2vxzA1 VAL 9 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 2vxzA1 LEU 10 H 0.02 0.66 -0.17 -0.55 8.37 8.34 2vxzA1 LEU 10 HA -0.01 0.03 0.37 -0.75 4.35 3.99 2vxzA1 LEU 10 HB2 0.09 0.11 -0.02 -0.04 1.64 1.78 2vxzA1 LEU 10 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 2vxzA1 LEU 10 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 2vxzA1 LEU 10 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 2vxzA1 LEU 10 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.60 2vxzA1 VAL 11 H -0.00 0.49 -0.18 -0.55 8.24 8.00 2vxzA1 VAL 11 HA -0.00 0.03 0.41 -0.75 4.13 3.82 2vxzA1 VAL 11 HB -0.00 0.11 0.18 -0.04 2.12 2.36 2vxzA1 VAL 11 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2vxzA1 VAL 11 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2vxzA1 ARG 12 H -0.02 0.51 -0.12 -0.55 8.46 8.28 2vxzA1 ARG 12 HA -0.02 0.04 0.40 -0.75 4.34 4.01 2vxzA1 ARG 12 HB2 -0.04 0.03 0.10 -0.04 1.90 1.96 2vxzA1 ARG 12 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.67 2vxzA1 ARG 12 HG2 -0.01 0.42 0.13 -0.04 1.67 2.17 2vxzA1 ARG 12 HG3 -0.01 -0.11 -0.03 -0.04 1.67 1.47 2vxzA1 ARG 12 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2vxzA1 ARG 12 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2vxzA1 LEU 13 H -0.06 0.67 -0.10 -0.55 8.37 8.34 2vxzA1 LEU 13 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 2vxzA1 LEU 13 HB2 -0.07 0.12 0.14 -0.04 1.64 1.78 2vxzA1 LEU 13 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2vxzA1 LEU 13 HG -0.16 0.14 0.07 -0.04 1.64 1.65 2vxzA1 LEU 13 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 2vxzA1 LEU 13 HD23 -0.10 -0.04 0.01 -0.04 0.89 0.72 2vxzA1 ARG 14 H -0.02 0.52 -0.17 -0.55 8.46 8.24 2vxzA1 ARG 14 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2vxzA1 ARG 14 HB2 -0.00 0.11 0.16 -0.04 1.90 2.12 2vxzA1 ARG 14 HB3 -0.01 0.15 0.20 -0.04 1.80 2.10 2vxzA1 ARG 14 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.51 2vxzA1 ARG 14 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2vxzA1 ARG 14 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2vxzA1 ARG 14 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2vxzA1 ASP 15 H -0.01 0.57 -0.12 -0.55 8.40 8.30 2vxzA1 ASP 15 HA -0.01 0.01 0.42 -0.75 4.63 4.30 2vxzA1 ASP 15 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2vxzA1 ASP 15 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2vxzA1 ILE 16 H -0.02 0.52 -0.19 -0.55 8.25 8.02 2vxzA1 ILE 16 HA -0.01 0.01 0.38 -0.75 4.18 3.81 2vxzA1 ILE 16 HB -0.02 0.13 0.13 -0.04 1.89 2.09 2vxzA1 ILE 16 HG12 -0.01 -0.07 -0.03 -0.04 1.49 1.35 2vxzA1 ILE 16 HG13 -0.01 0.17 0.05 -0.04 1.21 1.37 2vxzA1 ILE 16 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2vxzA1 ILE 16 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.67 2vxzA1 LEU 17 H -0.01 0.53 -0.11 -0.55 8.37 8.23 2vxzA1 LEU 17 HA -0.01 0.00 0.36 -0.75 4.35 3.95 2vxzA1 LEU 17 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2vxzA1 LEU 17 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 2vxzA1 LEU 17 HG -0.01 0.11 0.05 -0.04 1.64 1.74 2vxzA1 LEU 17 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2vxzA1 LEU 17 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2vxzA1 ALA 18 H -0.01 0.51 -0.22 -0.55 8.40 8.13 2vxzA1 ALA 18 HA -0.00 0.00 0.46 -0.75 4.34 4.04 2vxzA1 ALA 18 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 2vxzA1 LEU 19 H -0.01 0.56 -0.09 -0.55 8.37 8.29 2vxzA1 LEU 19 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 2vxzA1 LEU 19 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2vxzA1 LEU 19 HB3 -0.01 0.07 0.13 -0.04 1.64 1.79 2vxzA1 LEU 19 HG -0.02 0.03 -0.08 -0.04 1.64 1.52 2vxzA1 LEU 19 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2vxzA1 LEU 19 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 2vxzA1 LEU 20 H -0.01 0.48 -0.24 -0.55 8.37 8.05 2vxzA1 LEU 20 HA -0.01 0.28 0.60 -0.75 4.35 4.46 2vxzA1 LEU 20 HB2 -0.00 0.12 0.04 -0.04 1.64 1.75 2vxzA1 LEU 20 HB3 -0.00 -0.20 0.02 -0.04 1.64 1.42 2vxzA1 LEU 20 HG -0.01 0.16 -0.00 -0.04 1.64 1.75 2vxzA1 LEU 20 HD13 -0.00 -0.06 -0.22 -0.04 0.93 0.60 2vxzA1 LEU 20 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2vxzA1 ALA 21 H -0.01 0.41 -0.38 -0.55 8.40 7.88 2vxzA1 ALA 21 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 2vxzA1 ALA 21 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2vxzA1 ASP 22 H -0.01 0.27 -0.32 -0.55 8.40 7.80 2vxzA1 ASP 22 HA -0.00 0.06 0.60 -0.75 4.63 4.54 2vxzA1 ASP 22 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 2vxzA1 ASP 22 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.64 2vxzA1 GLY 23 H -0.02 0.30 -0.18 -0.55 8.43 7.99 2vxzA1 GLY 23 HA2 -0.01 -0.08 0.21 -0.51 4.01 3.63 2vxzA1 GLY 23 HA3 -0.04 0.15 0.71 -0.51 4.01 4.33 2vxzA1 CYS 24 H -0.02 0.05 0.16 -0.55 8.50 8.14 2vxzA1 CYS 24 HA 0.00 0.00 0.65 -0.75 4.58 4.48 2vxzA1 CYS 24 HB2 0.00 0.00 -0.03 -0.04 2.97 2.91 2vxzA1 CYS 24 HB3 0.05 0.00 -0.07 -0.04 2.97 2.91 2vxzA1 LYS 25 H -0.01 0.48 0.43 -0.55 8.42 8.77 2vxzA1 LYS 25 HA -0.07 0.28 0.97 -0.75 4.32 4.75 2vxzA1 LYS 25 HB2 -0.03 -0.11 0.03 -0.04 1.87 1.72 2vxzA1 LYS 25 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.70 2vxzA1 LYS 25 HG2 -0.07 0.33 -0.02 -0.04 1.46 1.65 2vxzA1 LYS 25 HG3 -0.04 0.13 -0.43 -0.04 1.46 1.08 2vxzA1 LYS 25 HD2 -0.03 -0.10 -0.20 -0.04 1.69 1.33 2vxzA1 LYS 25 HD3 -0.04 -0.15 -0.13 -0.04 1.68 1.32 2vxzA1 LYS 25 HE2 -0.03 -0.12 -0.01 -0.04 2.99 2.79 2vxzA1 LYS 25 HE3 -0.06 0.19 0.02 -0.04 2.99 3.10 2vxzA1 THR 26 H -0.07 0.71 0.38 -0.55 8.28 8.75 2vxzA1 THR 26 HA 0.00 0.28 0.90 -0.75 4.39 4.82 2vxzA1 THR 26 HB -0.02 -0.12 0.24 -0.04 4.32 4.38 2vxzA1 THR 26 HG23 -0.11 0.10 0.05 -0.04 1.22 1.22 2vxzA1 THR 27 H 0.03 0.30 0.26 -0.55 8.28 8.32 2vxzA1 THR 27 HA 0.02 0.12 0.49 -0.75 4.39 4.26 2vxzA1 THR 27 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 2vxzA1 THR 27 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2vxzA1 SER 28 H 0.01 0.10 -0.11 -0.55 8.46 7.91 2vxzA1 SER 28 HA 0.01 0.06 0.41 -0.75 4.49 4.22 2vxzA1 SER 28 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 2vxzA1 SER 28 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2vxzA1 LEU 29 H -0.03 0.14 -0.26 -0.55 8.37 7.68 2vxzA1 LEU 29 HA -0.03 0.05 0.45 -0.75 4.35 4.07 2vxzA1 LEU 29 HB2 -0.06 -0.08 -0.06 -0.04 1.64 1.39 2vxzA1 LEU 29 HB3 -0.05 0.12 0.04 -0.04 1.64 1.71 2vxzA1 LEU 29 HG -0.04 -0.01 -0.26 -0.04 1.64 1.30 2vxzA1 LEU 29 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.78 2vxzA1 LEU 29 HD23 -0.07 0.01 -0.48 -0.04 0.89 0.31 2vxzA1 ILE 30 H -0.01 0.47 -0.11 -0.55 8.25 8.05 2vxzA1 ILE 30 HA -0.01 0.09 0.40 -0.75 4.18 3.90 2vxzA1 ILE 30 HB 0.01 -0.00 0.14 -0.04 1.89 1.99 2vxzA1 ILE 30 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 2vxzA1 ILE 30 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.18 2vxzA1 ILE 30 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2vxzA1 ILE 30 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.68 2vxzA1 GLN 31 H 0.02 0.68 -0.09 -0.55 8.47 8.53 2vxzA1 GLN 31 HA 0.02 -0.07 0.34 -0.75 4.36 3.90 2vxzA1 GLN 31 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 2vxzA1 GLN 31 HB3 0.03 0.08 -0.10 -0.04 2.02 1.99 2vxzA1 GLN 31 HG2 0.08 -0.02 -0.18 -0.04 2.40 2.24 2vxzA1 GLN 31 HG3 0.07 0.15 0.02 -0.04 2.39 2.59 2vxzA1 GLN 31 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 2vxzA1 GLN 31 HE22 0.06 0.10 -0.12 -0.04 7.69 7.69 2vxzA1 GLN 32 H 0.00 0.44 -0.25 -0.55 8.47 8.11 2vxzA1 GLN 32 HA 0.00 -0.00 0.43 -0.75 4.36 4.03 2vxzA1 GLN 32 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2vxzA1 GLN 32 HB3 -0.01 0.12 0.19 -0.04 2.02 2.28 2vxzA1 GLN 32 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 2vxzA1 GLN 32 HG3 -0.00 -0.07 0.02 -0.04 2.39 2.29 2vxzA1 GLN 32 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.86 2vxzA1 GLN 32 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.55 2vxzA1 ARG 33 H -0.01 0.66 -0.03 -0.55 8.46 8.53 2vxzA1 ARG 33 HA -0.01 0.01 0.29 -0.75 4.34 3.88 2vxzA1 ARG 33 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 2vxzA1 ARG 33 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2vxzA1 ARG 33 HG2 -0.02 0.01 0.06 -0.04 1.67 1.69 2vxzA1 ARG 33 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.57 2vxzA1 ARG 33 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2vxzA1 ARG 33 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2vxzA1 LEU 34 H -0.00 0.42 -0.28 -0.55 8.37 7.96 2vxzA1 LEU 34 HA -0.00 0.16 0.69 -0.75 4.35 4.44 2vxzA1 LEU 34 HB2 -0.00 0.02 0.00 -0.04 1.64 1.62 2vxzA1 LEU 34 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.58 2vxzA1 LEU 34 HG -0.01 0.07 -0.04 -0.04 1.64 1.63 2vxzA1 LEU 34 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2vxzA1 LEU 34 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 2vxzA1 GLY 35 H 0.00 0.35 -0.29 -0.55 8.43 7.95 2vxzA1 GLY 35 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2vxzA1 GLY 35 HA3 0.00 -0.01 0.39 -0.51 4.01 3.89 2vxzA1 LEU 36 H 0.01 0.41 0.01 -0.55 8.37 8.25 2vxzA1 LEU 36 HA 0.01 0.10 0.69 -0.75 4.35 4.39 2vxzA1 LEU 36 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 2vxzA1 LEU 36 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2vxzA1 LEU 36 HG 0.00 0.14 -0.26 -0.04 1.64 1.48 2vxzA1 LEU 36 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2vxzA1 LEU 36 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 2vxzA1 SER 37 H 0.01 0.10 0.14 -0.55 8.46 8.16 2vxzA1 SER 37 HA 0.04 0.20 0.68 -0.75 4.49 4.65 2vxzA1 SER 37 HB2 0.03 -0.09 0.12 -0.04 3.95 3.97 2vxzA1 SER 37 HB3 0.02 0.16 0.15 -0.04 3.93 4.21 2vxzA1 HIS 38 H 0.13 0.20 0.13 -0.55 8.41 8.33 2vxzA1 HIS 38 HA -0.00 0.12 0.40 -0.75 4.63 4.40 2vxzA1 HIS 38 HB2 -0.00 0.07 0.14 -0.04 3.26 3.42 2vxzA1 HIS 38 HB3 -0.00 -0.03 0.11 -0.04 3.20 3.23 2vxzA1 HIS 38 HD2 -0.00 0.02 -0.04 -0.04 6.97 6.90 2vxzA1 HIS 38 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.68 2vxzA1 GLY 39 H 0.03 0.09 -0.13 -0.55 8.43 7.87 2vxzA1 GLY 39 HA2 -0.14 0.11 0.31 -0.51 4.01 3.78 2vxzA1 GLY 39 HA3 -0.04 0.08 0.24 -0.51 4.01 3.79 2vxzA1 ARG 40 H -0.01 0.05 -0.21 -0.55 8.46 7.74 2vxzA1 ARG 40 HA -0.02 0.07 0.42 -0.75 4.34 4.05 2vxzA1 ARG 40 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 2vxzA1 ARG 40 HB3 -0.01 0.07 -0.02 -0.04 1.80 1.80 2vxzA1 ARG 40 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2vxzA1 ARG 40 HG3 -0.00 -0.07 0.05 -0.04 1.67 1.60 2vxzA1 ARG 40 HD2 0.00 -0.02 0.06 -0.04 3.22 3.22 2vxzA1 ARG 40 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 2vxzA1 ALA 41 H -0.01 0.50 -0.25 -0.55 8.40 8.09 2vxzA1 ALA 41 HA -0.01 0.05 0.31 -0.75 4.34 3.94 2vxzA1 ALA 41 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2vxzA1 LYS 42 H -0.12 0.56 -0.12 -0.55 8.42 8.19 2vxzA1 LYS 42 HA -0.04 0.01 0.44 -0.75 4.32 3.98 2vxzA1 LYS 42 HB2 -0.21 0.08 0.13 -0.04 1.87 1.82 2vxzA1 LYS 42 HB3 -0.12 -0.02 0.00 -0.04 1.79 1.61 2vxzA1 LYS 42 HG2 -0.12 -0.06 0.02 -0.04 1.46 1.26 2vxzA1 LYS 42 HG3 -0.52 0.14 0.05 -0.04 1.46 1.10 2vxzA1 LYS 42 HD2 -0.29 -0.04 -0.02 -0.04 1.69 1.31 2vxzA1 LYS 42 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.19 2vxzA1 LYS 42 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.89 2vxzA1 LYS 42 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2vxzA1 ALA 43 H -0.05 0.51 -0.19 -0.55 8.40 8.13 2vxzA1 ALA 43 HA 0.02 0.03 0.42 -0.75 4.34 4.05 2vxzA1 ALA 43 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2vxzA1 LEU 44 H -0.00 0.62 -0.12 -0.55 8.37 8.32 2vxzA1 LEU 44 HA -0.02 0.00 0.41 -0.75 4.35 4.00 2vxzA1 LEU 44 HB2 -0.01 0.12 0.11 -0.04 1.64 1.81 2vxzA1 LEU 44 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.49 2vxzA1 LEU 44 HG -0.02 0.01 0.03 -0.04 1.64 1.63 2vxzA1 LEU 44 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2vxzA1 LEU 44 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2vxzA1 ILE 45 H 0.01 0.56 -0.15 -0.55 8.25 8.13 2vxzA1 ILE 45 HA 0.00 0.04 0.44 -0.75 4.18 3.90 2vxzA1 ILE 45 HB 0.02 0.07 0.13 -0.04 1.89 2.07 2vxzA1 ILE 45 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 2vxzA1 ILE 45 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 2vxzA1 ILE 45 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2vxzA1 ILE 45 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 2vxzA1 TYR 46 H 0.14 0.54 -0.20 -0.55 8.29 8.22 2vxzA1 TYR 46 HA -0.01 0.00 0.46 -0.75 4.56 4.26 2vxzA1 TYR 46 HB2 -0.02 0.01 0.13 -0.04 3.06 3.13 2vxzA1 TYR 46 HB3 -0.02 0.19 0.20 -0.04 2.98 3.31 2vxzA1 TYR 46 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.09 2vxzA1 TYR 46 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.78 2vxzA1 VAL 47 H 0.06 0.47 -0.16 -0.55 8.24 8.07 2vxzA1 VAL 47 HA -0.17 0.02 0.46 -0.75 4.13 3.68 2vxzA1 VAL 47 HB -0.04 0.12 0.17 -0.04 2.12 2.33 2vxzA1 VAL 47 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 2vxzA1 VAL 47 HG23 0.06 0.04 0.05 -0.04 0.95 1.05 2vxzA1 LEU 48 H -0.05 0.53 -0.15 -0.55 8.37 8.15 2vxzA1 LEU 48 HA -0.04 0.04 0.45 -0.75 4.35 4.04 2vxzA1 LEU 48 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 2vxzA1 LEU 48 HB3 -0.02 -0.06 -0.09 -0.04 1.64 1.42 2vxzA1 LEU 48 HG -0.04 0.10 0.06 -0.04 1.64 1.72 2vxzA1 LEU 48 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2vxzA1 LEU 48 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2vxzA1 GLU 49 H -0.08 0.55 -0.18 -0.55 8.60 8.35 2vxzA1 GLU 49 HA -0.05 0.18 0.46 -0.75 4.29 4.13 2vxzA1 GLU 49 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 2vxzA1 GLU 49 HB3 -0.12 0.08 0.14 -0.04 1.99 2.05 2vxzA1 GLU 49 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 2vxzA1 GLU 49 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 2vxzA1 LYS 50 H -0.26 0.58 -0.07 -0.55 8.42 8.11 2vxzA1 LYS 50 HA -0.14 0.02 0.47 -0.75 4.32 3.92 2vxzA1 LYS 50 HB2 -0.26 0.11 0.18 -0.04 1.87 1.85 2vxzA1 LYS 50 HB3 -0.16 -0.05 0.05 -0.04 1.79 1.58 2vxzA1 LYS 50 HG2 -0.77 0.07 0.08 -0.04 1.46 0.80 2vxzA1 LYS 50 HG3 -0.80 -0.07 0.01 -0.04 1.46 0.55 2vxzA1 LYS 50 HD2 -0.15 0.02 0.04 -0.04 1.69 1.57 2vxzA1 LYS 50 HD3 -0.16 -0.05 0.01 -0.04 1.68 1.44 2vxzA1 LYS 50 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.86 2vxzA1 LYS 50 HE3 -0.07 0.02 0.04 -0.04 2.99 2.95 2vxzA1 GLU 51 H -0.08 0.39 -0.26 -0.55 8.60 8.10 2vxzA1 GLU 51 HA -0.03 0.06 0.61 -0.75 4.29 4.18 2vxzA1 GLU 51 HB2 -0.03 0.04 0.16 -0.04 2.09 2.22 2vxzA1 GLU 51 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.04 2vxzA1 GLU 51 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2vxzA1 GLU 51 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 2vxzA1 GLY 52 H -0.05 0.36 -0.56 -0.55 8.43 7.64 2vxzA1 GLY 52 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 2vxzA1 GLY 52 HA3 -0.02 0.02 0.47 -0.51 4.01 3.98 2vxzA1 ARG 53 H -0.02 0.49 -0.09 -0.55 8.46 8.28 2vxzA1 ARG 53 HA -0.01 0.12 0.43 -0.75 4.34 4.13 2vxzA1 ARG 53 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.80 2vxzA1 ARG 53 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 2vxzA1 ARG 53 HG2 -0.01 0.07 -0.11 -0.04 1.67 1.58 2vxzA1 ARG 53 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.54 2vxzA1 ARG 53 HD2 -0.00 0.08 -0.14 -0.04 3.22 3.11 2vxzA1 ARG 53 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2vxzA1 VAL 54 H -0.02 0.20 -0.19 -0.55 8.24 7.68 2vxzA1 VAL 54 HA -0.00 0.29 0.75 -0.75 4.13 4.42 2vxzA1 VAL 54 HB 0.00 -0.05 0.01 -0.04 2.12 2.04 2vxzA1 VAL 54 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 2vxzA1 VAL 54 HG23 -0.01 -0.06 -0.31 -0.04 0.95 0.52 2vxzA1 THR 55 H 0.00 0.73 0.31 -0.55 8.28 8.77 2vxzA1 THR 55 HA -0.01 0.18 0.80 -0.75 4.39 4.60 2vxzA1 THR 55 HB -0.01 -0.11 -0.05 -0.04 4.32 4.11 2vxzA1 THR 55 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.08 2vxzA1 ARG 56 H -0.01 0.21 0.11 -0.55 8.46 8.22 2vxzA1 ARG 56 HA 0.00 0.30 0.99 -0.75 4.34 4.88 2vxzA1 ARG 56 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 2vxzA1 ARG 56 HB3 0.01 -0.02 -0.09 -0.04 1.80 1.66 2vxzA1 ARG 56 HG2 0.02 0.00 -0.13 -0.04 1.67 1.53 2vxzA1 ARG 56 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 2vxzA1 ARG 56 HD2 0.05 0.00 -0.12 -0.04 3.22 3.11 2vxzA1 ARG 56 HD3 0.04 0.02 -0.05 -0.04 3.22 3.18 2vxzA1 VAL 57 H -0.01 0.78 0.27 -0.55 8.24 8.73 2vxzA1 VAL 57 HA -0.10 0.15 0.94 -0.75 4.13 4.36 2vxzA1 VAL 57 HB -0.20 -0.05 0.07 -0.04 2.12 1.90 2vxzA1 VAL 57 HG13 -0.63 0.05 -0.13 -0.04 0.97 0.21 2vxzA1 VAL 57 HG23 -0.31 0.00 -0.22 -0.04 0.95 0.38 2vxzA1 ALA 58 H -0.03 0.16 0.11 -0.55 8.40 8.10 2vxzA1 ALA 58 HA 0.04 0.07 0.56 -0.75 4.34 4.25 2vxzA1 ALA 58 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2vxzA1 PHE 59 H 0.11 0.71 0.13 -0.55 8.34 8.74 2vxzA1 PHE 59 HA -0.27 0.16 0.72 -0.75 4.62 4.47 2vxzA1 PHE 59 HB2 0.11 0.02 -0.20 -0.04 3.15 3.03 2vxzA1 PHE 59 HB3 0.13 -0.10 0.06 -0.04 3.06 3.11 2vxzA1 PHE 59 HD2 0.03 -0.06 -0.04 -0.04 7.28 7.17 2vxzA1 PHE 59 HE2 -0.43 0.08 -0.04 -0.04 7.38 6.94 2vxzA1 PHE 59 HZ -0.12 0.06 -0.07 -0.04 7.32 7.15 2vxzA1 GLY 60 H -0.80 0.19 -0.06 -0.55 8.43 7.21 2vxzA1 GLY 60 HA2 -0.27 0.07 0.32 -0.51 4.01 3.62 2vxzA1 GLY 60 HA3 -0.22 0.06 0.66 -0.51 4.01 4.01 2vxzA1 ASN 61 H 0.04 0.13 0.14 -0.55 8.53 8.30 2vxzA1 ASN 61 HA 0.02 0.18 0.61 -0.75 4.76 4.82 2vxzA1 ASN 61 HB2 0.06 -0.02 0.06 -0.04 2.88 2.94 2vxzA1 ASN 61 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 2vxzA1 ASN 61 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 2vxzA1 ASN 61 HD22 0.01 0.10 -0.24 -0.04 7.74 7.57 2vxzA1 VAL 62 H 0.15 0.29 -0.15 -0.55 8.24 7.98 2vxzA1 VAL 62 HA 0.08 0.13 0.88 -0.75 4.13 4.46 2vxzA1 VAL 62 HB 0.09 -0.09 0.12 -0.04 2.12 2.19 2vxzA1 VAL 62 HG13 0.14 -0.01 -0.02 -0.04 0.97 1.05 2vxzA1 VAL 62 HG23 0.34 0.08 -0.22 -0.04 0.95 1.11 2vxzA1 ALA 63 H 0.08 0.08 0.16 -0.55 8.40 8.17 2vxzA1 ALA 63 HA 0.08 0.25 0.87 -0.75 4.34 4.79 2vxzA1 ALA 63 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 2vxzA1 LEU 64 H 0.10 0.89 0.24 -0.55 8.37 9.06 2vxzA1 LEU 64 HA 0.05 0.12 0.82 -0.75 4.35 4.58 2vxzA1 LEU 64 HB2 0.14 0.05 0.09 -0.04 1.64 1.88 2vxzA1 LEU 64 HB3 0.11 -0.01 -0.14 -0.04 1.64 1.56 2vxzA1 LEU 64 HG 0.13 -0.06 -0.21 -0.04 1.64 1.45 2vxzA1 LEU 64 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.78 2vxzA1 LEU 64 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 2vxzA1 VAL 65 H 0.02 0.77 0.31 -0.55 8.24 8.79 2vxzA1 VAL 65 HA 0.02 0.21 0.91 -0.75 4.13 4.52 2vxzA1 VAL 65 HB 0.01 0.09 0.17 -0.04 2.12 2.35 2vxzA1 VAL 65 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 2vxzA1 VAL 65 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.83 2vxzA1 CYS 66 H 0.02 0.66 0.37 -0.55 8.50 9.00 2vxzA1 CYS 66 HA 0.03 0.00 0.91 -0.75 4.58 4.77 2vxzA1 CYS 66 HB2 0.05 -0.00 0.00 -0.04 2.97 2.98 2vxzA1 CYS 66 HB3 0.09 0.00 0.06 -0.04 2.97 3.08 2vxzA1 LEU 67 H 0.02 0.22 0.14 -0.55 8.37 8.20 2vxzA1 LEU 67 HA 0.01 0.29 0.66 -0.75 4.35 4.56 2vxzA1 LEU 67 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 2vxzA1 LEU 67 HB3 0.01 0.07 0.08 -0.04 1.64 1.75 2vxzA1 LEU 67 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2vxzA1 LEU 67 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2vxzA1 LEU 67 HD23 0.00 0.02 -0.00 -0.04 0.89 0.86 2vxzA1 SER 68 H 0.04 0.08 -0.18 -0.55 8.46 7.85 2vxzA1 SER 68 HA 0.02 0.26 0.29 -0.75 4.49 4.31 2vxzA1 SER 68 HB2 0.03 0.10 0.11 -0.04 3.95 4.14 2vxzA1 SER 68 HB3 0.02 0.23 -0.23 -0.04 3.93 3.92 2vxzA1 ASP 70 HA 0.05 0.01 0.33 -0.75 4.63 4.27 2vxzA1 ASP 70 HB2 0.03 -0.03 -0.02 -0.04 2.71 2.65 2vxzA1 ASP 70 HB3 0.02 0.05 -0.12 -0.04 2.70 2.61 2vxzA1 GLN 71 H 0.05 0.15 -1.06 -0.55 8.47 7.07 2vxzA1 GLN 71 HA 0.03 0.12 0.45 -0.75 4.36 4.20 2vxzA1 GLN 71 HB2 0.03 0.05 0.03 -0.04 2.15 2.23 2vxzA1 GLN 71 HB3 0.06 -0.07 0.12 -0.04 2.02 2.08 2vxzA1 GLN 71 HG2 0.02 -0.09 0.02 -0.04 2.40 2.31 2vxzA1 GLN 71 HG3 0.02 0.12 0.04 -0.04 2.39 2.53 2vxzA1 GLN 71 HE21 0.00 0.63 0.03 -0.04 6.97 7.60 2vxzA1 GLN 71 HE22 0.01 0.07 -0.10 -0.04 7.69 7.63 2vxzA1 TYR 72 H 0.17 0.44 0.26 -0.55 8.29 8.61 2vxzA1 TYR 72 HA 0.02 0.04 0.50 -0.75 4.56 4.36 2vxzA1 TYR 72 HB2 0.03 -0.00 0.02 -0.04 3.06 3.07 2vxzA1 TYR 72 HB3 0.03 0.02 -0.04 -0.04 2.98 2.95 2vxzA1 TYR 72 HD2 0.05 -0.03 -0.12 -0.04 7.15 7.01 2vxzA1 TYR 72 HE2 0.15 0.02 -0.10 -0.04 6.85 6.89 2vxzA1 ARG 73 H 0.11 0.13 -0.23 -0.55 8.46 7.92 2vxzA1 ARG 73 HA -0.17 0.05 0.37 -0.75 4.34 3.84 2vxzA1 ARG 73 HB2 0.03 0.10 0.12 -0.04 1.90 2.11 2vxzA1 ARG 73 HB3 -0.00 0.02 0.02 -0.04 1.80 1.80 2vxzA1 ARG 73 HG2 0.10 0.02 0.01 -0.04 1.67 1.75 2vxzA1 ARG 73 HG3 0.17 -0.06 0.01 -0.04 1.67 1.74 2vxzA1 ARG 73 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 2vxzA1 ARG 73 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2vxzA1 GLN 74 H -0.01 0.47 -0.21 -0.55 8.47 8.17 2vxzA1 GLN 74 HA -0.03 0.02 0.50 -0.75 4.36 4.09 2vxzA1 GLN 74 HB2 -0.00 0.11 0.18 -0.04 2.15 2.40 2vxzA1 GLN 74 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 2vxzA1 GLN 74 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.35 2vxzA1 GLN 74 HG3 -0.00 0.09 0.07 -0.04 2.39 2.51 2vxzA1 GLN 74 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2vxzA1 GLN 74 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2vxzA1 LEU 75 H -0.07 0.44 -0.12 -0.55 8.37 8.08 2vxzA1 LEU 75 HA 0.03 0.03 0.49 -0.75 4.35 4.14 2vxzA1 LEU 75 HB2 -0.04 -0.06 0.20 -0.04 1.64 1.70 2vxzA1 LEU 75 HB3 -0.16 0.10 0.21 -0.04 1.64 1.75 2vxzA1 LEU 75 HG -0.10 0.02 -0.13 -0.04 1.64 1.39 2vxzA1 LEU 75 HD13 -0.15 -0.02 0.05 -0.04 0.93 0.76 2vxzA1 LEU 75 HD23 -0.08 -0.04 -0.08 -0.04 0.89 0.65 2vxzA1 VAL 76 H -0.30 0.52 -0.05 -0.55 8.24 7.86 2vxzA1 VAL 76 HA -0.08 0.02 0.38 -0.75 4.13 3.69 2vxzA1 VAL 76 HB -0.24 0.04 0.14 -0.04 2.12 2.02 2vxzA1 VAL 76 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 2vxzA1 VAL 76 HG23 -0.58 0.01 -0.01 -0.04 0.95 0.33 2vxzA1 ASP 77 H -0.08 0.51 -0.13 -0.55 8.40 8.15 2vxzA1 ASP 77 HA -0.05 -0.01 0.40 -0.75 4.63 4.21 2vxzA1 ASP 77 HB2 -0.04 0.10 0.18 -0.04 2.71 2.91 2vxzA1 ASP 77 HB3 -0.05 -0.09 0.02 -0.04 2.70 2.55 2vxzA1 GLY 78 H -0.03 0.49 -0.27 -0.55 8.43 8.08 2vxzA1 GLY 78 HA2 -0.19 -0.07 0.28 -0.51 4.01 3.52 2vxzA1 GLY 78 HA3 -0.09 0.06 0.27 -0.51 4.01 3.74 2vxzA1 ILE 80 HA 0.02 -0.10 0.36 -0.75 4.18 3.70 2vxzA1 ILE 80 HB -0.04 0.09 0.13 -0.04 1.89 2.03 2vxzA1 ILE 80 HG12 -0.04 -0.01 0.10 -0.04 1.49 1.50 2vxzA1 ILE 80 HG13 0.00 0.19 0.16 -0.04 1.21 1.52 2vxzA1 ILE 80 HG23 -0.07 -0.03 -0.08 -0.04 0.93 0.71 2vxzA1 ILE 80 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.73 2vxzA1 ARG 81 H -0.06 0.73 -0.50 -0.55 8.46 8.08 2vxzA1 ARG 81 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 2vxzA1 ARG 81 HB2 -0.13 0.13 0.15 -0.04 1.90 2.01 2vxzA1 ARG 81 HB3 -0.09 -0.12 0.03 -0.04 1.80 1.58 2vxzA1 ARG 81 HG2 -0.05 -0.09 0.03 -0.04 1.67 1.52 2vxzA1 ARG 81 HG3 -0.07 0.36 0.06 -0.04 1.67 1.99 2vxzA1 ARG 81 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.03 2vxzA1 ARG 81 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.06 2vxzA1 GLU 82 H -0.08 0.64 0.25 -0.55 8.60 8.87 2vxzA1 GLU 82 HA -0.02 0.00 0.50 -0.75 4.29 4.01 2vxzA1 GLU 82 HB2 0.15 0.09 0.06 -0.04 2.09 2.34 2vxzA1 GLU 82 HB3 0.24 -0.09 -0.01 -0.04 1.99 2.09 2vxzA1 GLU 82 HG2 -0.46 0.18 0.10 -0.04 2.34 2.13 2vxzA1 GLU 82 HG3 -0.51 -0.00 0.03 -0.04 2.34 1.81 2vxzA1 VAL 83 H 0.15 0.26 -0.15 -0.55 8.24 7.95 2vxzA1 VAL 83 HA 0.11 -0.02 0.41 -0.75 4.13 3.88 2vxzA1 VAL 83 HB 0.08 0.19 0.11 -0.04 2.12 2.46 2vxzA1 VAL 83 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.92 2vxzA1 VAL 83 HG23 0.18 0.00 -0.02 -0.04 0.95 1.07 2vxzA1 GLU 84 H 0.03 0.69 -0.14 -0.55 8.60 8.64 2vxzA1 GLU 84 HA 0.08 -0.00 0.33 -0.75 4.29 3.95 2vxzA1 GLU 84 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 2vxzA1 GLU 84 HB3 0.02 -0.07 0.04 -0.04 1.99 1.93 2vxzA1 GLU 84 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 2vxzA1 GLU 84 HG3 -0.03 0.29 0.05 -0.04 2.34 2.60 2vxzA1 ARG 85 H 0.01 0.61 -0.16 -0.55 8.46 8.38 2vxzA1 ARG 85 HA 0.00 0.00 0.56 -0.75 4.34 4.14 2vxzA1 ARG 85 HB2 -0.02 0.08 0.16 -0.04 1.90 2.08 2vxzA1 ARG 85 HB3 0.00 0.10 0.20 -0.04 1.80 2.05 2vxzA1 ARG 85 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.40 2vxzA1 ARG 85 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.64 2vxzA1 ARG 85 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 2vxzA1 ARG 85 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2vxzA1 LEU 86 H 0.03 0.60 -0.09 -0.55 8.37 8.36 2vxzA1 LEU 86 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2vxzA1 LEU 86 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 2vxzA1 LEU 86 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 2vxzA1 LEU 86 HG 0.05 0.18 0.08 -0.04 1.64 1.91 2vxzA1 LEU 86 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.75 2vxzA1 LEU 86 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 2vxzA1 VAL 87 H 0.03 0.60 -0.16 -0.55 8.24 8.17 2vxzA1 VAL 87 HA -0.02 -0.01 0.46 -0.75 4.13 3.81 2vxzA1 VAL 87 HB 0.07 0.11 0.13 -0.04 2.12 2.38 2vxzA1 VAL 87 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2vxzA1 VAL 87 HG23 0.06 0.02 -0.06 -0.04 0.95 0.92 2vxzA1 THR 88 H 0.01 0.60 -0.12 -0.55 8.28 8.23 2vxzA1 THR 88 HA 0.00 0.04 0.44 -0.75 4.39 4.12 2vxzA1 THR 88 HB 0.00 0.06 0.23 -0.04 4.32 4.58 2vxzA1 THR 88 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 2vxzA1 THR 89 H -0.00 0.68 -0.02 -0.55 8.28 8.39 2vxzA1 THR 89 HA -0.01 0.00 0.34 -0.75 4.39 3.97 2vxzA1 THR 89 HB -0.01 0.00 0.11 -0.04 4.32 4.38 2vxzA1 THR 89 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 2vxzA1 ASN 90 H -0.02 0.37 -0.43 -0.55 8.53 7.90 2vxzA1 ASN 90 HA -0.02 0.13 0.78 -0.75 4.76 4.90 2vxzA1 ASN 90 HB2 -0.04 0.15 0.11 -0.04 2.88 3.06 2vxzA1 ASN 90 HB3 -0.05 -0.07 0.13 -0.04 2.79 2.75 2vxzA1 ASN 90 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.90 2vxzA1 ASN 90 HD22 -0.02 0.50 0.14 -0.04 7.74 8.32 2vxzA1 LYS 91 H -0.02 0.34 -0.40 -0.55 8.42 7.79 2vxzA1 LYS 91 HA -0.02 0.05 0.34 -0.75 4.32 3.93 2vxzA1 LYS 91 HB2 -0.02 0.06 -0.07 -0.04 1.87 1.80 2vxzA1 LYS 91 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.81 2vxzA1 LYS 91 HG2 -0.01 0.07 0.04 -0.04 1.46 1.52 2vxzA1 LYS 91 HG3 -0.01 0.06 -0.21 -0.04 1.46 1.25 2vxzA1 LYS 91 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2vxzA1 LYS 91 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2vxzA1 LYS 91 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2vxzA1 LYS 91 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.88 2vxzA1 LEU 92 H -0.06 0.49 -0.03 -0.55 8.37 8.23 2vxzA1 LEU 92 HA -0.15 0.05 0.48 -0.75 4.35 3.97 2vxzA1 LEU 92 HB2 -0.12 -0.04 0.08 -0.04 1.64 1.51 2vxzA1 LEU 92 HB3 -0.28 0.11 0.06 -0.04 1.64 1.49 2vxzA1 LEU 92 HG -0.09 0.02 -0.06 -0.04 1.64 1.47 2vxzA1 LEU 92 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2vxzA1 LEU 92 HD23 -0.19 0.03 -0.05 -0.04 0.89 0.65 2vxzA1 LYS 93 H -0.11 0.14 0.27 -0.55 8.42 8.16 2vxzA1 LYS 93 HA -0.01 0.15 0.79 -0.75 4.32 4.50 2vxzA1 LYS 93 HB2 0.17 -0.01 0.11 -0.04 1.87 2.09 2vxzA1 LYS 93 HB3 0.06 -0.05 0.16 -0.04 1.79 1.92 2vxzA1 LYS 93 HG2 0.02 0.13 0.07 -0.04 1.46 1.63 2vxzA1 LYS 93 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2vxzA1 LYS 93 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 2vxzA1 LYS 93 HD3 -0.00 0.09 -0.32 -0.04 1.68 1.41 2vxzA1 LYS 93 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2vxzA1 LYS 93 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2vxzA1 PHE 94 H -0.35 0.21 0.14 -0.55 8.34 7.79 2vxzA1 PHE 94 HA -0.08 0.23 0.79 -0.75 4.62 4.79 2vxzA1 PHE 94 HB2 -0.00 0.02 0.05 -0.04 3.15 3.18 2vxzA1 PHE 94 HB3 -0.03 0.03 -0.13 -0.04 3.06 2.89 2vxzA1 PHE 94 HD2 0.00 -0.03 -0.21 -0.04 7.28 7.00 2vxzA1 PHE 94 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 2vxzA1 PHE 94 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2vxzA1 ILE 95 H 0.15 0.58 0.32 -0.55 8.25 8.75 2vxzA1 ILE 95 HA -0.06 0.06 0.68 -0.75 4.18 4.10 2vxzA1 ILE 95 HB -0.14 0.08 -0.30 -0.04 1.89 1.48 2vxzA1 ILE 95 HG12 0.03 0.03 -0.12 -0.04 1.49 1.39 2vxzA1 ILE 95 HG13 -0.03 -0.11 0.08 -0.04 1.21 1.11 2vxzA1 ILE 95 HG23 -0.12 0.02 -0.19 -0.04 0.93 0.60 2vxzA1 ILE 95 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 2vxzA1 SER 96 H 0.09 0.13 0.21 -0.55 8.46 8.34 2vxzA1 SER 96 HA 0.26 0.35 0.86 -0.75 4.49 5.20 2vxzA1 SER 96 HB2 0.13 0.13 0.18 -0.04 3.95 4.35 2vxzA1 SER 96 HB3 0.17 0.02 -0.01 -0.04 3.93 4.07 2vxzA1 PRO 97 HA 0.09 0.09 0.41 -0.51 4.44 4.52 2vxzA1 PRO 97 HB2 0.09 -0.01 0.11 -0.04 2.28 2.42 2vxzA1 PRO 97 HB3 0.10 0.10 0.11 -0.04 2.02 2.29 2vxzA1 PRO 97 HG2 0.14 0.03 0.12 -0.04 2.03 2.29 2vxzA1 PRO 97 HG3 0.17 0.08 0.04 -0.04 2.03 2.28 2vxzA1 PRO 97 HD2 0.13 0.06 0.28 -0.04 3.68 4.12 2vxzA1 PRO 97 HD3 0.27 0.26 0.23 -0.04 3.65 4.36 2vxzA1 PRO 98 HA 0.09 0.09 0.49 -0.51 4.44 4.60 2vxzA1 PRO 98 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 2vxzA1 PRO 98 HB3 0.06 0.06 0.05 -0.04 2.02 2.14 2vxzA1 PRO 98 HG2 0.06 0.07 0.03 -0.04 2.03 2.15 2vxzA1 PRO 98 HG3 0.05 0.05 0.03 -0.04 2.03 2.11 2vxzA1 PRO 98 HD2 0.09 0.07 -0.01 -0.04 3.68 3.78 2vxzA1 PRO 98 HD3 0.08 0.14 0.16 -0.04 3.65 3.99 2vxzA1 ARG 99 H 0.08 0.12 -0.24 -0.55 8.46 7.86 2vxzA1 ARG 99 HA 0.04 0.08 0.48 -0.75 4.34 4.19 2vxzA1 ARG 99 HB2 0.05 -0.13 0.17 -0.04 1.90 1.94 2vxzA1 ARG 99 HB3 -0.02 0.08 0.03 -0.04 1.80 1.85 2vxzA1 ARG 99 HG2 0.04 0.05 0.02 -0.04 1.67 1.73 2vxzA1 ARG 99 HG3 0.08 -0.06 -0.00 -0.04 1.67 1.65 2vxzA1 ARG 99 HD2 0.17 0.02 -0.03 -0.04 3.22 3.34 2vxzA1 ARG 99 HD3 0.14 -0.06 -0.02 -0.04 3.22 3.25 2vxzA1 LEU 100 H 0.05 0.54 -0.13 -0.55 8.37 8.29 2vxzA1 LEU 100 HA -0.01 0.05 0.46 -0.75 4.35 4.10 2vxzA1 LEU 100 HB2 0.03 0.01 0.03 -0.04 1.64 1.66 2vxzA1 LEU 100 HB3 0.04 0.07 0.10 -0.04 1.64 1.81 2vxzA1 LEU 100 HG -0.07 -0.02 -0.25 -0.04 1.64 1.26 2vxzA1 LEU 100 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2vxzA1 LEU 100 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2vxzA1 HIS 101 H 0.12 0.63 -0.07 -0.55 8.41 8.54 2vxzA1 HIS 101 HA -0.06 0.02 0.41 -0.75 4.63 4.25 2vxzA1 HIS 101 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2vxzA1 HIS 101 HB3 0.01 0.07 0.13 -0.04 3.20 3.36 2vxzA1 HIS 101 HD2 -0.03 -0.03 -0.01 -0.04 6.97 6.85 2vxzA1 HIS 101 HE1 0.00 -0.01 -0.27 -0.04 7.75 7.42 2vxzA1 ASP 102 H 0.06 0.50 -0.25 -0.55 8.40 8.17 2vxzA1 ASP 102 HA -0.08 0.00 0.33 -0.75 4.63 4.14 2vxzA1 ASP 102 HB2 0.04 0.08 0.14 -0.04 2.71 2.94 2vxzA1 ASP 102 HB3 0.00 0.08 0.06 -0.04 2.70 2.81 2vxzA1 LEU 103 H -0.03 0.52 -0.14 -0.55 8.37 8.17 2vxzA1 LEU 103 HA -0.03 0.02 0.40 -0.75 4.35 3.99 2vxzA1 LEU 103 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 2vxzA1 LEU 103 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 2vxzA1 LEU 103 HG -0.03 0.10 0.06 -0.04 1.64 1.74 2vxzA1 LEU 103 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2vxzA1 LEU 103 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2vxzA1 ILE 104 H -0.10 0.58 -0.21 -0.55 8.25 7.97 2vxzA1 ILE 104 HA -0.01 -0.04 0.41 -0.75 4.18 3.79 2vxzA1 ILE 104 HB -0.22 0.13 0.15 -0.04 1.89 1.91 2vxzA1 ILE 104 HG12 -0.15 -0.07 -0.06 -0.04 1.49 1.16 2vxzA1 ILE 104 HG13 -0.13 0.08 0.00 -0.04 1.21 1.11 2vxzA1 ILE 104 HG23 -0.07 -0.03 -0.30 -0.04 0.93 0.49 2vxzA1 ILE 104 HD13 -0.67 -0.02 -0.12 -0.04 0.88 0.03 2vxzA1 ILE 105 H -0.24 0.61 -0.04 -0.55 8.25 8.03 2vxzA1 ILE 105 HA -0.10 0.01 0.20 -0.75 4.18 3.54 2vxzA1 ILE 105 HB -0.12 -0.05 0.05 -0.04 1.89 1.72 2vxzA1 ILE 105 HG12 -0.27 0.18 0.11 -0.04 1.49 1.46 2vxzA1 ILE 105 HG13 -0.11 0.02 -0.12 -0.04 1.21 0.95 2vxzA1 ILE 105 HG23 -0.38 0.01 -0.05 -0.04 0.93 0.47 2vxzA1 ILE 105 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.66 2vxzA1 LYS 106 H -0.07 0.36 -0.42 -0.55 8.42 7.74 2vxzA1 LYS 106 HA -0.03 0.06 0.64 -0.75 4.32 4.24 2vxzA1 LYS 106 HB2 -0.03 0.15 0.08 -0.04 1.87 2.03 2vxzA1 LYS 106 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2vxzA1 LYS 106 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 2vxzA1 LYS 106 HG3 -0.03 0.11 0.03 -0.04 1.46 1.53 2vxzA1 LYS 106 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 2vxzA1 LYS 106 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2vxzA1 LYS 106 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2vxzA1 LYS 106 HE3 -0.01 0.03 0.07 -0.04 2.99 3.03 2vxzA1 ASP 107 H -0.02 0.44 -0.28 -0.55 8.40 7.99 2vxzA1 ASP 107 HA 0.00 0.19 0.95 -0.75 4.63 5.02 2vxzA1 ASP 107 HB2 0.00 0.09 0.09 -0.04 2.71 2.85 2vxzA1 ASP 107 HB3 0.02 0.05 0.25 -0.04 2.70 2.98 2vxzA1 PRO 108 HA 0.01 0.11 0.34 -0.51 4.44 4.40 2vxzA1 PRO 108 HB2 0.01 -0.02 0.08 -0.04 2.28 2.30 2vxzA1 PRO 108 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2vxzA1 PRO 108 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2vxzA1 PRO 108 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2vxzA1 PRO 108 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2vxzA1 PRO 108 HD3 0.00 0.40 0.24 -0.04 3.65 4.25 2vxzA1 GLN 109 H 0.02 0.12 -0.15 -0.55 8.47 7.92 2vxzA1 GLN 109 HA 0.04 0.09 0.41 -0.75 4.36 4.14 2vxzA1 GLN 109 HB2 0.01 0.02 0.09 -0.04 2.15 2.22 2vxzA1 GLN 109 HB3 0.01 -0.03 0.10 -0.04 2.02 2.07 2vxzA1 GLN 109 HG2 -0.01 0.02 -0.27 -0.04 2.40 2.10 2vxzA1 GLN 109 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 2vxzA1 GLN 109 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.86 2vxzA1 GLN 109 HE22 -0.08 0.01 -0.05 -0.04 7.69 7.52 2vxzA1 ALA 110 H 0.07 0.09 -0.10 -0.55 8.40 7.91 2vxzA1 ALA 110 HA 0.24 0.02 0.43 -0.75 4.34 4.27 2vxzA1 ALA 110 HB3 0.16 0.05 0.11 -0.04 1.41 1.69 2vxzA1 ARG 111 H 0.08 0.70 -0.12 -0.55 8.46 8.57 2vxzA1 ARG 111 HA 0.10 -0.05 0.27 -0.75 4.34 3.91 2vxzA1 ARG 111 HB2 0.01 0.26 0.03 -0.04 1.90 2.16 2vxzA1 ARG 111 HB3 0.03 0.00 0.04 -0.04 1.80 1.82 2vxzA1 ARG 111 HG2 0.01 -0.09 -0.16 -0.04 1.67 1.39 2vxzA1 ARG 111 HG3 -0.02 -0.07 -0.06 -0.04 1.67 1.48 2vxzA1 ARG 111 HD2 -0.03 0.29 0.04 -0.04 3.22 3.48 2vxzA1 ARG 111 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2vxzA1 LYS 112 H 0.07 0.59 -0.10 -0.55 8.42 8.43 2vxzA1 LYS 112 HA 0.03 -0.02 0.44 -0.75 4.32 4.03 2vxzA1 LYS 112 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 2vxzA1 LYS 112 HB3 0.07 0.10 0.17 -0.04 1.79 2.09 2vxzA1 LYS 112 HG2 0.05 0.02 -0.21 -0.04 1.46 1.28 2vxzA1 LYS 112 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 2vxzA1 LYS 112 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 2vxzA1 LYS 112 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2vxzA1 LYS 112 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2vxzA1 LYS 112 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 2vxzA1 PHE 113 H 0.21 0.54 -0.14 -0.55 8.34 8.39 2vxzA1 PHE 113 HA -0.07 0.04 0.42 -0.75 4.62 4.25 2vxzA1 PHE 113 HB2 -0.07 -0.00 0.12 -0.04 3.15 3.15 2vxzA1 PHE 113 HB3 -0.08 0.04 0.20 -0.04 3.06 3.18 2vxzA1 PHE 113 HD2 -0.52 -0.01 -0.02 -0.04 7.28 6.69 2vxzA1 PHE 113 HE2 -0.37 0.02 -0.02 -0.04 7.38 6.96 2vxzA1 PHE 113 HZ -0.21 0.07 0.08 -0.04 7.32 7.22 2vxzA1 PHE 114 H 0.29 0.70 0.02 -0.55 8.34 8.79 2vxzA1 PHE 114 HA -0.26 0.03 0.37 -0.75 4.62 4.01 2vxzA1 PHE 114 HB2 0.04 0.13 0.09 -0.04 3.15 3.37 2vxzA1 PHE 114 HB3 -0.01 -0.07 -0.02 -0.04 3.06 2.91 2vxzA1 PHE 114 HD2 0.16 0.08 0.01 -0.04 7.28 7.49 2vxzA1 PHE 114 HE2 0.22 -0.03 -0.08 -0.04 7.38 7.45 2vxzA1 PHE 114 HZ 0.18 0.01 -0.11 -0.04 7.32 7.35 2vxzA1 SER 115 H 0.06 0.64 -0.21 -0.55 8.46 8.40 2vxzA1 SER 115 HA -0.02 0.15 0.51 -0.75 4.49 4.37 2vxzA1 SER 115 HB2 -0.02 -0.16 0.13 -0.04 3.95 3.87 2vxzA1 SER 115 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2vxzA1 SER 116 H -0.12 0.42 -0.45 -0.55 8.46 7.76 2vxzA1 SER 116 HA -0.08 0.04 0.65 -0.75 4.49 4.35 2vxzA1 SER 116 HB2 -0.09 -0.06 0.12 -0.04 3.95 3.88 2vxzA1 SER 116 HB3 -0.07 0.00 0.10 -0.04 3.93 3.92 2vxzA1 ILE 117 H -0.18 0.39 -0.35 -0.55 8.25 7.56 2vxzA1 ILE 117 HA -0.16 0.29 0.99 -0.75 4.18 4.54 2vxzA1 ILE 117 HB -0.21 0.10 0.14 -0.04 1.89 1.88 2vxzA1 ILE 117 HG12 -0.37 0.05 -0.04 -0.04 1.49 1.09 2vxzA1 ILE 117 HG13 -0.57 0.14 -0.10 -0.04 1.21 0.64 2vxzA1 ILE 117 HG23 -0.13 -0.04 -0.13 -0.04 0.93 0.58 2vxzA1 ILE 117 HD13 -0.83 -0.04 -0.07 -0.04 0.88 -0.10 2vxzA1 ILE 118 H -0.13 0.60 0.18 -0.55 8.25 8.35 2vxzA1 ILE 118 HA -0.15 -0.05 0.76 -0.75 4.18 3.99 2vxzA1 ILE 118 HB -0.46 -0.00 -0.25 -0.04 1.89 1.13 2vxzA1 ILE 118 HG12 -0.24 0.23 -0.07 -0.04 1.49 1.37 2vxzA1 ILE 118 HG13 -0.21 -0.13 0.13 -0.04 1.21 0.95 2vxzA1 ILE 118 HG23 -0.41 0.03 -0.16 -0.04 0.93 0.35 2vxzA1 ILE 118 HD13 -0.62 -0.03 -0.04 -0.04 0.88 0.15 2vxzA1 PRO 119 HA -0.04 0.08 0.71 -0.51 4.44 4.69 2vxzA1 PRO 119 HB2 -0.03 -0.05 0.10 -0.04 2.28 2.27 2vxzA1 PRO 119 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2vxzA1 PRO 119 HG2 -0.03 -0.01 -0.03 -0.04 2.03 1.91 2vxzA1 PRO 119 HG3 -0.03 0.14 -0.01 -0.04 2.03 2.09 2vxzA1 PRO 119 HD2 -0.09 0.02 0.18 -0.04 3.68 3.75 2vxzA1 PRO 119 HD3 -0.07 0.07 0.08 -0.04 3.65 3.69 2vxzA1 ILE 120 H -0.02 0.08 0.24 -0.55 8.25 8.01 2vxzA1 ILE 120 HA 0.05 0.15 0.81 -0.75 4.18 4.44 2vxzA1 ILE 120 HB 0.02 0.16 -0.26 -0.04 1.89 1.77 2vxzA1 ILE 120 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 2vxzA1 ILE 120 HG13 0.18 -0.04 0.07 -0.04 1.21 1.37 2vxzA1 ILE 120 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2vxzA1 ILE 120 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 2vxzA1 ALA 121 H -0.04 -0.01 0.11 -0.55 8.40 7.92 2vxzA1 ALA 121 HA -0.09 0.12 0.18 -0.75 4.34 3.79 2vxzA1 ALA 121 HB3 -0.30 0.00 0.08 -0.04 1.41 1.15 2vxzA1 HIS 122 H 0.02 0.01 -0.27 -0.55 8.41 7.62 2vxzA1 HIS 122 HA 0.08 0.19 0.73 -0.75 4.63 4.88 2vxzA1 HIS 122 HB2 0.00 -0.07 -0.04 -0.04 3.26 3.11 2vxzA1 HIS 122 HB3 0.00 0.03 -0.09 -0.04 3.20 3.10 2vxzA1 HIS 122 HD2 0.00 -0.03 -0.05 -0.04 6.97 6.85 2vxzA1 HIS 122 HE1 0.01 0.04 -0.06 -0.04 7.75 7.70 2vxzA1 ARG 123 H 0.10 0.19 0.07 -0.55 8.46 8.26 2vxzA1 ARG 123 HA -0.55 0.12 0.59 -0.75 4.34 3.75 2vxzA1 ARG 123 HB2 -0.04 0.08 0.08 -0.04 1.90 1.97 2vxzA1 ARG 123 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.93 2vxzA1 ARG 123 HG2 -0.07 -0.04 -0.11 -0.04 1.67 1.41 2vxzA1 ARG 123 HG3 -0.27 0.01 -0.03 -0.04 1.67 1.34 2vxzA1 ARG 123 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2vxzA1 ARG 123 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2vxzA1 THR 124 H -0.11 0.29 0.17 -0.55 8.28 8.08 2vxzA1 THR 124 HA -0.02 0.26 0.83 -0.75 4.39 4.69 2vxzA1 THR 124 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 2vxzA1 THR 124 HG23 0.02 0.06 -0.19 -0.04 1.22 1.07 2vxzA1 ALA 125 H -0.01 0.22 0.15 -0.55 8.40 8.21 2vxzA1 ALA 125 HA 0.01 0.13 0.45 -0.75 4.34 4.17 2vxzA1 ALA 125 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2vxzA1 ILE 126 H 0.00 0.08 -0.14 -0.55 8.25 7.65 2vxzA1 ILE 126 HA 0.05 0.10 0.40 -0.75 4.18 3.97 2vxzA1 ILE 126 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 2vxzA1 ILE 126 HG12 0.02 0.06 0.02 -0.04 1.49 1.54 2vxzA1 ILE 126 HG13 0.01 -0.08 0.05 -0.04 1.21 1.15 2vxzA1 ILE 126 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 2vxzA1 ILE 126 HD13 -0.02 0.02 0.02 -0.04 0.88 0.86 2vxzA1 ILE 127 H -0.00 0.06 -0.16 -0.55 8.25 7.59 2vxzA1 ILE 127 HA 0.08 0.10 0.45 -0.75 4.18 4.05 2vxzA1 ILE 127 HB -0.03 0.05 0.14 -0.04 1.89 2.01 2vxzA1 ILE 127 HG12 0.08 0.11 0.06 -0.04 1.49 1.69 2vxzA1 ILE 127 HG13 0.10 -0.05 -0.02 -0.04 1.21 1.20 2vxzA1 ILE 127 HG23 -0.20 0.04 0.05 -0.04 0.93 0.78 2vxzA1 ILE 127 HD13 -0.06 0.03 0.02 -0.04 0.88 0.83 2vxzA1 LEU 128 H 0.00 0.50 -0.20 -0.55 8.37 8.12 2vxzA1 LEU 128 HA 0.06 0.04 0.46 -0.75 4.35 4.16 2vxzA1 LEU 128 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 2vxzA1 LEU 128 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 2vxzA1 LEU 128 HG -0.07 0.10 -0.06 -0.04 1.64 1.57 2vxzA1 LEU 128 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2vxzA1 LEU 128 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2vxzA1 SER 129 H 0.09 0.51 -0.13 -0.55 8.46 8.39 2vxzA1 SER 129 HA 0.10 0.05 0.50 -0.75 4.49 4.39 2vxzA1 SER 129 HB2 0.07 0.05 0.15 -0.04 3.95 4.18 2vxzA1 SER 129 HB3 0.11 0.09 0.20 -0.04 3.93 4.29 2vxzA1 PHE 130 H 0.28 0.45 -0.11 -0.55 8.34 8.41 2vxzA1 PHE 130 HA 0.25 0.06 0.49 -0.75 4.62 4.67 2vxzA1 PHE 130 HB2 0.13 -0.04 0.13 -0.04 3.15 3.32 2vxzA1 PHE 130 HB3 0.11 0.10 0.21 -0.04 3.06 3.44 2vxzA1 PHE 130 HD2 0.18 0.01 -0.09 -0.04 7.28 7.33 2vxzA1 PHE 130 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.18 2vxzA1 PHE 130 HZ -0.23 0.05 -0.10 -0.04 7.32 7.00 2vxzA1 LEU 131 H 0.29 0.63 -0.03 -0.55 8.37 8.72 2vxzA1 LEU 131 HA 0.10 0.06 0.45 -0.75 4.35 4.21 2vxzA1 LEU 131 HB2 0.12 0.03 0.16 -0.04 1.64 1.91 2vxzA1 LEU 131 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 2vxzA1 LEU 131 HG 0.28 0.08 0.07 -0.04 1.64 2.03 2vxzA1 LEU 131 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 2vxzA1 LEU 131 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2vxzA1 ASN 132 H 0.11 0.56 -0.20 -0.55 8.53 8.45 2vxzA1 ASN 132 HA 0.06 -0.00 0.49 -0.75 4.76 4.56 2vxzA1 ASN 132 HB2 0.12 0.04 0.17 -0.04 2.88 3.17 2vxzA1 ASN 132 HB3 0.11 0.09 0.17 -0.04 2.79 3.12 2vxzA1 ASN 132 HD21 0.14 0.00 -0.04 -0.04 7.03 7.10 2vxzA1 ASN 132 HD22 0.11 -0.00 -0.05 -0.04 7.74 7.75 2vxzA1 HIS 133 H 0.09 0.48 -0.19 -0.55 8.41 8.25 2vxzA1 HIS 133 HA -0.13 0.00 0.40 -0.75 4.63 4.14 2vxzA1 HIS 133 HB2 -0.15 -0.03 0.12 -0.04 3.26 3.16 2vxzA1 HIS 133 HB3 -0.38 0.17 0.09 -0.04 3.20 3.04 2vxzA1 HIS 133 HD2 -2.35 0.06 -0.21 -0.04 6.97 4.43 2vxzA1 HIS 133 HE1 -0.16 0.01 -0.00 -0.04 7.75 7.55 2vxzA1 LEU 134 H -0.04 0.35 -0.22 -0.55 8.37 7.92 2vxzA1 LEU 134 HA -0.03 0.05 0.38 -0.75 4.35 3.99 2vxzA1 LEU 134 HB2 0.11 -0.02 0.08 -0.04 1.64 1.76 2vxzA1 LEU 134 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 2vxzA1 LEU 134 HG 0.07 0.01 -0.17 -0.04 1.64 1.51 2vxzA1 LEU 134 HD13 0.17 0.03 0.05 -0.04 0.93 1.13 2vxzA1 LEU 134 HD23 0.30 -0.03 -0.05 -0.04 0.89 1.07 2vxzA1 LEU 135 H -0.12 0.48 -0.17 -0.55 8.37 8.01 2vxzA1 LEU 135 HA -0.11 0.01 0.37 -0.75 4.35 3.86 2vxzA1 LEU 135 HB2 -0.49 0.05 0.09 -0.04 1.64 1.25 2vxzA1 LEU 135 HB3 -0.88 -0.05 -0.11 -0.04 1.64 0.55 2vxzA1 LEU 135 HG -0.05 0.15 -0.02 -0.04 1.64 1.68 2vxzA1 LEU 135 HD13 0.04 -0.03 -0.35 -0.04 0.93 0.55 2vxzA1 LEU 135 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 2vxzA1 LYS 136 H -0.28 0.45 -0.32 -0.55 8.42 7.72 2vxzA1 LYS 136 HA -0.03 0.21 0.19 -0.75 4.32 3.94 2vxzA1 LYS 136 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 2vxzA1 LYS 136 HB3 -0.20 0.06 0.10 -0.04 1.79 1.71 2vxzA1 LYS 136 HG2 0.02 -0.07 -0.08 -0.04 1.46 1.29 2vxzA1 LYS 136 HG3 0.24 0.09 -0.16 -0.04 1.46 1.58 2vxzA1 LYS 136 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 2vxzA1 LYS 136 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2vxzA1 LYS 136 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.99 2vxzA1 LYS 136 HE3 0.18 0.02 -0.01 -0.04 2.99 3.14 2vxzA1 ILE 138 HA -0.25 -0.11 0.36 -0.75 4.18 3.43 2vxzA1 ILE 138 HB -0.66 0.04 0.09 -0.04 1.89 1.32 2vxzA1 ILE 138 HG12 -0.19 -0.07 0.10 -0.04 1.49 1.29 2vxzA1 ILE 138 HG13 -0.17 0.25 0.17 -0.04 1.21 1.43 2vxzA1 ILE 138 HG23 -0.92 -0.04 -0.10 -0.04 0.93 -0.17 2vxzA1 ILE 138 HD13 -0.08 -0.04 -0.02 -0.04 0.88 0.69 2vxzA1 TYR 139 H -0.11 0.65 -0.41 -0.55 8.29 7.87 2vxzA1 TYR 139 HA 0.02 0.06 0.45 -0.75 4.56 4.34 2vxzA1 TYR 139 HB2 0.03 0.10 -0.15 -0.04 3.06 3.00 2vxzA1 TYR 139 HB3 0.13 -0.06 -0.12 -0.04 2.98 2.89 2vxzA1 TYR 139 HD2 -0.08 0.06 -0.13 -0.04 7.15 6.97 2vxzA1 TYR 139 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 2vxzA1 GLY 140 H 0.03 0.37 -0.02 -0.55 8.43 8.26 2vxzA1 GLY 140 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 2vxzA1 GLY 140 HA3 0.09 0.03 0.57 -0.51 4.01 4.19 2vxzA1 GLU 141 H 0.08 0.03 0.14 -0.55 8.60 8.31 2vxzA1 GLU 141 HA 0.14 0.03 0.32 -0.75 4.29 4.03 2vxzA1 GLU 141 HB2 0.05 -0.02 0.09 -0.04 2.09 2.16 2vxzA1 GLU 141 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 2vxzA1 GLU 141 HG2 0.04 -0.02 0.11 -0.04 2.34 2.43 2vxzA1 GLU 141 HG3 0.03 -0.04 0.04 -0.04 2.34 2.34 2vxzA1 PRO 142 HA -0.35 0.05 0.35 -0.51 4.44 3.97 2vxzA1 PRO 142 HB2 -0.41 0.12 -0.10 -0.04 2.28 1.85 2vxzA1 PRO 142 HB3 -1.45 -0.03 -0.08 -0.04 2.02 0.42 2vxzA1 PRO 142 HG2 -0.14 -0.04 -0.09 -0.04 2.03 1.72 2vxzA1 PRO 142 HG3 -0.18 -0.00 0.03 -0.04 2.03 1.84 2vxzA1 PRO 142 HD2 -0.00 0.02 0.15 -0.04 3.68 3.81 2vxzA1 PRO 142 HD3 0.11 0.16 0.14 -0.04 3.65 4.01 2vxzA1 TYR 143 H -0.02 0.27 0.39 -0.55 8.29 8.38 2vxzA1 TYR 143 HA -0.06 0.10 0.64 -0.75 4.56 4.48 2vxzA1 TYR 143 HB2 -0.04 -0.01 0.15 -0.04 3.06 3.11 2vxzA1 TYR 143 HB3 -0.08 0.01 0.13 -0.04 2.98 3.00 2vxzA1 TYR 143 HD2 -0.06 0.02 -0.00 -0.04 7.15 7.07 2vxzA1 TYR 143 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.73 2vxzA1 VAL 144 H -0.10 0.38 0.20 -0.55 8.24 8.16 2vxzA1 VAL 144 HA -0.26 0.12 0.87 -0.75 4.13 4.12 2vxzA1 VAL 144 HB -0.10 -0.08 0.18 -0.04 2.12 2.08 2vxzA1 VAL 144 HG13 -0.11 0.02 -0.03 -0.04 0.97 0.81 2vxzA1 VAL 144 HG23 -0.17 0.00 -0.06 -0.04 0.95 0.68 2vxzA1 LYS 145 H -0.13 0.08 0.11 -0.55 8.42 7.93 2vxzA1 LYS 145 HA -0.10 0.18 0.62 -0.75 4.32 4.26 2vxzA1 LYS 145 HB2 -0.08 -0.03 0.03 -0.04 1.87 1.76 2vxzA1 LYS 145 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 2vxzA1 LYS 145 HG2 -0.05 -0.01 -0.07 -0.04 1.46 1.28 2vxzA1 LYS 145 HG3 -0.10 0.07 -0.43 -0.04 1.46 0.96 2vxzA1 LYS 145 HD2 -0.08 0.05 -0.07 -0.04 1.69 1.55 2vxzA1 LYS 145 HD3 -0.05 -0.08 -0.04 -0.04 1.68 1.48 2vxzA1 LYS 145 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2vxzA1 LYS 145 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.82 2vxzA1 THR 146 H -0.07 0.02 0.03 -0.55 8.28 7.72 2vxzA1 THR 146 HA -0.03 0.20 0.64 -0.75 4.39 4.44 2vxzA1 THR 146 HB -0.03 -0.01 -0.01 -0.04 4.32 4.23 2vxzA1 THR 146 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 2vxzA1 ASP 147 H -0.01 0.12 0.10 -0.55 8.40 8.05 2vxzA1 ASP 147 HA -0.00 -0.00 0.32 -0.75 4.63 4.19 2vxzA1 ASP 147 HB2 -0.02 0.25 0.43 -0.04 2.71 3.33 2vxzA1 ASP 147 HB3 -0.00 -0.03 0.17 -0.04 2.70 2.80 2vxzA1 GLU 148 H -0.00 0.15 0.11 -0.55 8.60 8.31 2vxzA1 GLU 148 HA 0.03 0.04 0.62 -0.75 4.29 4.23 2vxzA1 GLU 148 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2vxzA1 GLU 148 HB3 0.02 0.02 0.07 -0.04 1.99 2.05 2vxzA1 GLU 148 HG2 0.06 0.20 -0.16 -0.04 2.34 2.40 2vxzA1 GLU 148 HG3 0.06 -0.06 0.05 -0.04 2.34 2.35 2vxzA1 THR 149 H 0.05 0.06 0.12 -0.55 8.28 7.96 2vxzA1 THR 149 HA -0.08 0.33 0.51 -0.75 4.39 4.40 2vxzA1 THR 149 HB -0.19 0.04 -0.02 -0.04 4.32 4.11 2vxzA1 THR 149 HG23 -0.00 0.02 0.04 -0.04 1.22 1.23 2vxzA1 VAL 150 H -0.16 0.50 0.30 -0.55 8.24 8.34 2vxzA1 VAL 150 HA 0.10 0.24 0.92 -0.75 4.13 4.63 2vxzA1 VAL 150 HB -0.01 -0.10 0.11 -0.04 2.12 2.08 2vxzA1 VAL 150 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 2vxzA1 VAL 150 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 2vxzA1 TYR 151 H 0.24 0.78 0.34 -0.55 8.29 9.10 2vxzA1 TYR 151 HA 0.07 0.04 0.80 -0.75 4.56 4.71 2vxzA1 TYR 151 HB2 -0.07 -0.03 0.02 -0.04 3.06 2.94 2vxzA1 TYR 151 HB3 -0.03 0.15 -0.18 -0.04 2.98 2.88 2vxzA1 TYR 151 HD2 0.09 0.16 -0.23 -0.04 7.15 7.13 2vxzA1 TYR 151 HE2 0.05 0.05 -0.10 -0.04 6.85 6.81 2vxzA1 LEU 152 H 0.09 0.25 0.15 -0.55 8.37 8.31 2vxzA1 LEU 152 HA 0.02 0.18 0.85 -0.75 4.35 4.65 2vxzA1 LEU 152 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2vxzA1 LEU 152 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.62 2vxzA1 LEU 152 HG -0.06 -0.06 0.05 -0.04 1.64 1.53 2vxzA1 LEU 152 HD13 -0.37 0.02 0.03 -0.04 0.93 0.56 2vxzA1 LEU 152 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.70 2vxzA1 THR 153 H -0.08 0.45 0.02 -0.55 8.28 8.13 2vxzA1 THR 153 HA -0.51 0.12 0.27 -0.75 4.39 3.51 2vxzA1 THR 153 HB -0.03 0.01 -0.00 -0.04 4.32 4.25 2vxzA1 THR 153 HG23 -0.38 -0.01 -0.29 -0.04 1.22 0.50 2vxzA1 ALA 154 H -0.01 0.09 -0.15 -0.55 8.40 7.78 2vxzA1 ALA 154 HA 0.04 0.08 0.46 -0.75 4.34 4.17 2vxzA1 ALA 154 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 2vxzA1 ASN 155 H 0.08 0.37 -0.56 -0.55 8.53 7.88 2vxzA1 ASN 155 HA 0.07 0.09 0.67 -0.75 4.76 4.84 2vxzA1 ASN 155 HB2 0.14 0.17 0.13 -0.04 2.88 3.27 2vxzA1 ASN 155 HB3 0.11 0.12 0.18 -0.04 2.79 3.15 2vxzA1 ASN 155 HD21 0.02 -0.10 0.01 -0.04 7.03 6.93 2vxzA1 ASN 155 HD22 0.08 0.16 0.05 -0.04 7.74 7.99 2vxzA1 ARG 156 H 0.20 0.28 -0.39 -0.55 8.46 8.01 2vxzA1 ARG 156 HA 0.05 0.12 0.41 -0.75 4.34 4.17 2vxzA1 ARG 156 HB2 0.21 0.08 0.11 -0.04 1.90 2.27 2vxzA1 ARG 156 HB3 0.07 -0.07 0.05 -0.04 1.80 1.82 2vxzA1 ARG 156 HG2 -0.05 0.04 -0.23 -0.04 1.67 1.40 2vxzA1 ARG 156 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.51 2vxzA1 ARG 156 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 2vxzA1 ARG 156 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 2vxzA1 LYS 157 H -0.09 0.92 0.35 -0.55 8.42 9.04 2vxzA1 LYS 157 HA -0.05 -0.00 0.22 -0.75 4.32 3.73 2vxzA1 LYS 157 HB2 -0.02 -0.06 -0.09 -0.04 1.87 1.66 2vxzA1 LYS 157 HB3 0.00 0.18 0.39 -0.04 1.79 2.32 2vxzA1 LYS 157 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 2vxzA1 LYS 157 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2vxzA1 LYS 157 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2vxzA1 LYS 157 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2vxzA1 LYS 157 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2vxzA1 LYS 157 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92