============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 18.183 12.671 28.012 -99.200 -91.000 PHE 10 1.000 30.215 14.474 28.528 -99.200 -91.000 TYR 25 0.840 34.084 26.478 14.942 -99.200 -91.000 PHE 36 1.000 31.157 22.461 -0.817 -99.200 -91.000 TYR 43 0.840 25.807 10.801 -2.945 -99.200 -91.000 PHE 49 1.000 23.677 10.275 4.652 -99.200 -91.000 TRP 80 1.040 19.334 -3.185 17.197 -99.200 -91.000 TRP6 80 1.020 20.633 -1.222 17.450 -99.200 -91.000 TRP 91 1.040 28.561 21.907 6.171 -99.200 -91.000 TRP6 91 1.020 28.109 22.545 3.935 -99.200 -91.000 HIS 96 0.900 18.709 25.440 11.356 -99.200 -91.000 HIS 97 0.900 23.442 21.746 15.086 -99.200 -91.000 HIS 103 0.900 25.823 18.688 13.855 -99.200 -91.000 TYR 104 0.840 27.384 26.063 12.935 -99.200 -91.000 TYR 121 0.840 17.226 6.856 18.712 -99.200 -91.000 PHE 133 1.000 31.057 8.758 14.226 -99.200 -91.000 TRP 135 1.040 32.671 14.334 23.254 -99.200 -91.000 TRP6 135 1.020 30.694 15.641 23.153 -99.200 -91.000 TYR 137 0.840 25.673 15.617 24.747 -99.200 -91.000 TYR 138 0.840 20.631 8.577 24.716 -99.200 -91.000 HIS 143 0.900 20.001 14.787 18.063 -99.200 -91.000 HIS 145 0.900 27.260 16.478 18.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhhA1 LYS 39 HA -0.01 -0.04 0.16 -0.75 4.32 3.68 1vhhA1 LYS 39 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 1vhhA1 LYS 39 HB3 -0.02 -0.24 0.16 -0.04 1.79 1.65 1vhhA1 LYS 39 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 1vhhA1 LYS 39 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1vhhA1 LYS 39 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1vhhA1 LYS 39 HD3 -0.02 0.04 -0.23 -0.04 1.68 1.43 1vhhA1 LYS 39 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1vhhA1 LYS 39 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1vhhA1 LEU 40 H -0.02 0.10 0.05 -0.55 8.37 7.94 1vhhA1 LEU 40 HA -0.01 0.06 0.48 -0.75 4.35 4.13 1vhhA1 LEU 40 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.68 1vhhA1 LEU 40 HB3 -0.02 0.00 -0.08 -0.04 1.64 1.50 1vhhA1 LEU 40 HG -0.04 -0.03 0.01 -0.04 1.64 1.54 1vhhA1 LEU 40 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1vhhA1 LEU 40 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1vhhA1 THR 41 H 0.01 0.18 0.19 -0.55 8.28 8.11 1vhhA1 THR 41 HA 0.02 0.21 0.94 -0.75 4.39 4.81 1vhhA1 THR 41 HB 0.02 0.03 0.02 -0.04 4.32 4.34 1vhhA1 THR 41 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 1vhhA1 PRO 42 HA 0.07 0.10 0.27 -0.51 4.44 4.37 1vhhA1 PRO 42 HB2 0.13 0.04 -0.19 -0.04 2.28 2.22 1vhhA1 PRO 42 HB3 0.11 -0.07 -0.24 -0.04 2.02 1.78 1vhhA1 PRO 42 HG2 0.07 0.02 -0.06 -0.04 2.03 2.01 1vhhA1 PRO 42 HG3 0.08 0.02 0.00 -0.04 2.03 2.09 1vhhA1 PRO 42 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1vhhA1 PRO 42 HD3 0.05 0.20 0.12 -0.04 3.65 3.98 1vhhA1 LEU 43 H 0.10 0.45 0.25 -0.55 8.37 8.62 1vhhA1 LEU 43 HA 0.06 0.15 0.66 -0.75 4.35 4.46 1vhhA1 LEU 43 HB2 0.19 -0.07 0.04 -0.04 1.64 1.76 1vhhA1 LEU 43 HB3 0.11 0.03 0.02 -0.04 1.64 1.76 1vhhA1 LEU 43 HG 0.03 -0.09 -0.16 -0.04 1.64 1.37 1vhhA1 LEU 43 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 1vhhA1 LEU 43 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 1vhhA1 ALA 44 H 0.05 0.11 0.11 -0.55 8.40 8.12 1vhhA1 ALA 44 HA 0.05 0.12 0.63 -0.75 4.34 4.39 1vhhA1 ALA 44 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1vhhA1 TYR 45 H -0.13 0.11 0.13 -0.55 8.29 7.85 1vhhA1 TYR 45 HA -1.38 0.05 0.44 -0.75 4.56 2.92 1vhhA1 TYR 45 HB2 -0.55 -0.00 0.10 -0.04 3.06 2.57 1vhhA1 TYR 45 HB3 -0.27 -0.00 0.13 -0.04 2.98 2.79 1vhhA1 TYR 45 HD2 -0.36 0.01 -0.10 -0.04 7.15 6.66 1vhhA1 TYR 45 HE2 -0.08 -0.08 -0.14 -0.04 6.85 6.51 1vhhA1 LYS 46 H -0.38 0.46 0.27 -0.55 8.42 8.21 1vhhA1 LYS 46 HA -0.15 0.13 0.30 -0.75 4.32 3.85 1vhhA1 LYS 46 HB2 -0.29 0.21 0.01 -0.04 1.87 1.76 1vhhA1 LYS 46 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 1vhhA1 LYS 46 HG2 -1.69 -0.09 -0.21 -0.04 1.46 -0.57 1vhhA1 LYS 46 HG3 -0.45 -0.03 -0.06 -0.04 1.46 0.87 1vhhA1 LYS 46 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.61 1vhhA1 LYS 46 HD3 -0.36 0.15 0.11 -0.04 1.68 1.54 1vhhA1 LYS 46 HE2 -0.43 -0.06 0.04 -0.04 2.99 2.49 1vhhA1 LYS 46 HE3 -0.16 -0.07 0.03 -0.04 2.99 2.75 1vhhA1 GLN 47 H -0.01 0.37 -0.54 -0.55 8.47 7.74 1vhhA1 GLN 47 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 1vhhA1 GLN 47 HE22 -0.10 0.05 -0.02 -0.04 7.69 7.57 1vhhA1 GLN 47 HA -0.12 0.08 0.48 -0.75 4.36 4.04 1vhhA1 GLN 47 HB2 -0.05 -0.01 0.00 -0.04 2.15 2.05 1vhhA1 GLN 47 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1vhhA1 GLN 47 HG2 -0.10 0.04 -0.27 -0.04 2.40 2.03 1vhhA1 GLN 47 HG3 -0.20 0.02 0.05 -0.04 2.39 2.22 1vhhA1 PHE 48 H -0.61 0.21 0.19 -0.55 8.34 7.58 1vhhA1 PHE 48 HA -0.25 0.28 1.02 -0.75 4.62 4.92 1vhhA1 PHE 48 HB2 -1.12 0.07 -0.00 -0.04 3.15 2.06 1vhhA1 PHE 48 HB3 -0.49 -0.09 -0.05 -0.04 3.06 2.39 1vhhA1 PHE 48 HD2 0.09 0.25 -0.07 -0.04 7.28 7.51 1vhhA1 PHE 48 HE2 0.09 -0.04 -0.22 -0.04 7.38 7.17 1vhhA1 PHE 48 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.18 1vhhA1 ILE 49 H -0.23 0.71 0.31 -0.55 8.25 8.50 1vhhA1 ILE 49 HA -0.01 -0.03 0.67 -0.75 4.18 4.05 1vhhA1 ILE 49 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1vhhA1 ILE 49 HG12 -0.06 -0.09 -0.38 -0.04 1.49 0.92 1vhhA1 ILE 49 HG13 -0.02 0.03 -0.08 -0.04 1.21 1.10 1vhhA1 ILE 49 HG23 0.02 0.01 -0.09 -0.04 0.93 0.84 1vhhA1 ILE 49 HD13 -0.07 0.06 -0.01 -0.04 0.88 0.83 1vhhA1 PRO 50 HA 0.08 0.04 0.39 -0.51 4.44 4.44 1vhhA1 PRO 50 HB2 0.17 -0.05 -0.07 -0.04 2.28 2.28 1vhhA1 PRO 50 HB3 0.12 0.07 0.10 -0.04 2.02 2.27 1vhhA1 PRO 50 HG2 0.40 -0.12 0.00 -0.04 2.03 2.27 1vhhA1 PRO 50 HG3 0.21 0.29 0.08 -0.04 2.03 2.56 1vhhA1 PRO 50 HD2 0.36 0.26 0.66 -0.04 3.68 4.92 1vhhA1 PRO 50 HD3 0.17 0.13 0.08 -0.04 3.65 3.99 1vhhA1 ASN 51 H 0.07 0.12 0.11 -0.55 8.53 8.28 1vhhA1 ASN 51 HD21 -0.12 -0.02 0.05 -0.04 7.03 6.89 1vhhA1 ASN 51 HD22 -0.09 -0.00 0.08 -0.04 7.74 7.69 1vhhA1 ASN 51 HA -0.04 0.23 0.48 -0.75 4.76 4.69 1vhhA1 ASN 51 HB2 -0.09 0.02 0.20 -0.04 2.88 2.96 1vhhA1 ASN 51 HB3 0.01 -0.03 0.24 -0.04 2.79 2.96 1vhhA1 VAL 52 H 0.64 0.77 -0.04 -0.55 8.24 9.07 1vhhA1 VAL 52 HA 0.25 0.13 0.75 -0.75 4.13 4.51 1vhhA1 VAL 52 HB 0.09 -0.12 0.04 -0.04 2.12 2.10 1vhhA1 VAL 52 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.76 1vhhA1 VAL 52 HG23 0.20 0.02 -0.32 -0.04 0.95 0.81 1vhhA1 ALA 53 H 0.03 0.09 0.10 -0.55 8.40 8.07 1vhhA1 ALA 53 HA -0.28 0.10 0.45 -0.75 4.34 3.86 1vhhA1 ALA 53 HB3 -0.16 0.00 0.05 -0.04 1.41 1.26 1vhhA1 GLU 54 H -0.92 0.14 0.14 -0.55 8.60 7.41 1vhhA1 GLU 54 HA -2.01 0.18 0.30 -0.75 4.29 2.00 1vhhA1 GLU 54 HB2 -2.76 0.05 0.08 -0.04 2.09 -0.58 1vhhA1 GLU 54 HB3 -0.87 -0.05 0.07 -0.04 1.99 1.10 1vhhA1 GLU 54 HG2 -0.45 0.07 -0.33 -0.04 2.34 1.59 1vhhA1 GLU 54 HG3 -0.79 0.04 -0.04 -0.04 2.34 1.51 1vhhA1 LYS 55 H -0.39 0.03 -0.22 -0.55 8.42 7.29 1vhhA1 LYS 55 HA -0.17 0.45 0.35 -0.75 4.32 4.21 1vhhA1 LYS 55 HB2 -0.13 -0.03 -0.11 -0.04 1.87 1.56 1vhhA1 LYS 55 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.57 1vhhA1 LYS 55 HG2 -0.24 -0.11 -0.03 -0.04 1.46 1.04 1vhhA1 LYS 55 HG3 -0.11 0.00 -0.03 -0.04 1.46 1.28 1vhhA1 LYS 55 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.58 1vhhA1 LYS 55 HD3 -0.16 0.01 -0.23 -0.04 1.68 1.26 1vhhA1 LYS 55 HE2 -0.08 0.02 0.02 -0.04 2.99 2.92 1vhhA1 LYS 55 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1vhhA1 THR 56 H -0.20 0.37 -0.63 -0.55 8.28 7.28 1vhhA1 THR 56 HA -0.05 0.11 0.54 -0.75 4.39 4.23 1vhhA1 THR 56 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1vhhA1 THR 56 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 1vhhA1 LEU 57 H -0.01 0.15 0.13 -0.55 8.37 8.08 1vhhA1 LEU 57 HA -0.01 0.07 0.30 -0.75 4.35 3.96 1vhhA1 LEU 57 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 1vhhA1 LEU 57 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 1vhhA1 LEU 57 HG -0.01 -0.06 0.11 -0.04 1.64 1.64 1vhhA1 LEU 57 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1vhhA1 LEU 57 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1vhhA1 GLY 58 H 0.02 -0.06 -0.37 -0.55 8.43 7.47 1vhhA1 GLY 58 HA2 0.04 0.15 0.46 -0.51 4.01 4.14 1vhhA1 GLY 58 HA3 0.05 -0.06 0.23 -0.51 4.01 3.72 1vhhA1 ALA 59 H 0.02 0.11 -0.55 -0.55 8.40 7.42 1vhhA1 ALA 59 HA 0.19 0.37 0.79 -0.75 4.34 4.93 1vhhA1 ALA 59 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.37 1vhhA1 SER 60 H -0.12 0.54 0.19 -0.55 8.46 8.52 1vhhA1 SER 60 HA 0.05 0.15 0.64 -0.75 4.49 4.57 1vhhA1 SER 60 HB2 -0.05 0.02 -0.08 -0.04 3.95 3.79 1vhhA1 SER 60 HB3 0.04 0.10 -0.20 -0.04 3.93 3.82 1vhhA1 GLY 61 H -0.05 0.32 -0.29 -0.55 8.43 7.86 1vhhA1 GLY 61 HA2 -0.03 -0.02 -0.12 -0.51 4.01 3.34 1vhhA1 GLY 61 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1vhhA1 ARG 62 H -0.01 0.03 0.07 -0.55 8.46 8.01 1vhhA1 ARG 62 HA 0.01 0.03 0.27 -0.75 4.34 3.89 1vhhA1 ARG 62 HB2 0.00 -0.04 0.07 -0.04 1.90 1.88 1vhhA1 ARG 62 HB3 0.02 0.14 -0.08 -0.04 1.80 1.85 1vhhA1 ARG 62 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1vhhA1 ARG 62 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1vhhA1 ARG 62 HD2 -0.02 0.11 -0.01 -0.04 3.22 3.26 1vhhA1 ARG 62 HD3 -0.01 -0.11 0.07 -0.04 3.22 3.12 1vhhA1 TYR 63 H 0.15 0.09 0.14 -0.55 8.29 8.12 1vhhA1 TYR 63 HA 0.01 0.08 0.55 -0.75 4.56 4.45 1vhhA1 TYR 63 HB2 0.00 0.17 0.09 -0.04 3.06 3.28 1vhhA1 TYR 63 HB3 0.01 -0.02 0.17 -0.04 2.98 3.09 1vhhA1 TYR 63 HD2 0.06 0.07 -0.20 -0.04 7.15 7.03 1vhhA1 TYR 63 HE2 0.16 0.08 -0.16 -0.04 6.85 6.89 1vhhA1 GLU 64 H -0.23 0.19 0.12 -0.55 8.60 8.13 1vhhA1 GLU 64 HA -0.15 0.17 0.72 -0.75 4.29 4.28 1vhhA1 GLU 64 HB2 -0.14 0.07 0.01 -0.04 2.09 1.98 1vhhA1 GLU 64 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.95 1vhhA1 GLU 64 HG2 -0.06 0.12 -0.11 -0.04 2.34 2.24 1vhhA1 GLU 64 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 1vhhA1 GLY 65 H -1.47 -0.04 -0.17 -0.55 8.43 6.20 1vhhA1 GLY 65 HA2 -0.62 -0.05 0.25 -0.51 4.01 3.07 1vhhA1 GLY 65 HA3 -0.25 0.30 0.83 -0.51 4.01 4.38 1vhhA1 LYS 66 H 0.08 0.07 0.09 -0.55 8.42 8.10 1vhhA1 LYS 66 HA 0.27 0.07 0.32 -0.75 4.32 4.22 1vhhA1 LYS 66 HB2 0.10 -0.07 0.13 -0.04 1.87 1.99 1vhhA1 LYS 66 HB3 0.08 0.00 -0.09 -0.04 1.79 1.74 1vhhA1 LYS 66 HG2 0.10 0.20 0.05 -0.04 1.46 1.77 1vhhA1 LYS 66 HG3 0.13 -0.09 0.07 -0.04 1.46 1.53 1vhhA1 LYS 66 HD2 -0.86 -0.05 0.02 -0.04 1.69 0.75 1vhhA1 LYS 66 HD3 -0.20 -0.04 0.02 -0.04 1.68 1.42 1vhhA1 LYS 66 HE2 -0.13 0.08 -0.01 -0.04 2.99 2.89 1vhhA1 LYS 66 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.73 1vhhA1 ILE 67 H 0.38 0.76 0.32 -0.55 8.25 9.16 1vhhA1 ILE 67 HA 0.14 0.05 0.83 -0.75 4.18 4.45 1vhhA1 ILE 67 HB 0.13 0.06 0.13 -0.04 1.89 2.17 1vhhA1 ILE 67 HG12 0.01 -0.06 -0.12 -0.04 1.49 1.27 1vhhA1 ILE 67 HG13 0.05 0.05 -0.11 -0.04 1.21 1.16 1vhhA1 ILE 67 HG23 -0.01 -0.03 -0.36 -0.04 0.93 0.49 1vhhA1 ILE 67 HD13 -0.12 0.02 -0.12 -0.04 0.88 0.62 1vhhA1 THR 68 H 0.22 0.12 0.13 -0.55 8.28 8.19 1vhhA1 THR 68 HA 0.58 0.27 0.81 -0.75 4.39 5.29 1vhhA1 THR 68 HB 0.10 -0.00 0.15 -0.04 4.32 4.53 1vhhA1 THR 68 HG23 0.09 0.04 -0.17 -0.04 1.22 1.14 1vhhA1 ARG 69 H 0.25 0.19 0.13 -0.55 8.46 8.48 1vhhA1 ARG 69 HA -0.71 0.14 0.36 -0.75 4.34 3.38 1vhhA1 ARG 69 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.86 1vhhA1 ARG 69 HB3 -0.32 0.09 0.02 -0.04 1.80 1.54 1vhhA1 ARG 69 HG2 0.11 0.05 0.03 -0.04 1.67 1.82 1vhhA1 ARG 69 HG3 0.18 -0.06 0.08 -0.04 1.67 1.83 1vhhA1 ARG 69 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 1vhhA1 ARG 69 HD3 -0.08 0.05 0.01 -0.04 3.22 3.16 1vhhA1 ASN 70 H -0.01 -0.02 -0.25 -0.55 8.53 7.71 1vhhA1 ASN 70 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1vhhA1 ASN 70 HD22 -0.03 0.07 -0.01 -0.04 7.74 7.72 1vhhA1 ASN 70 HA -0.05 0.18 0.50 -0.75 4.76 4.63 1vhhA1 ASN 70 HB2 0.00 -0.00 -0.08 -0.04 2.88 2.75 1vhhA1 ASN 70 HB3 -0.02 0.05 0.08 -0.04 2.79 2.87 1vhhA1 SER 71 H 0.06 0.18 -0.44 -0.55 8.46 7.71 1vhhA1 SER 71 HA 0.04 0.15 0.53 -0.75 4.49 4.45 1vhhA1 SER 71 HB2 0.06 -0.00 0.18 -0.04 3.95 4.14 1vhhA1 SER 71 HB3 0.08 -0.02 0.12 -0.04 3.93 4.07 1vhhA1 GLU 72 H 0.04 0.16 0.20 -0.55 8.60 8.45 1vhhA1 GLU 72 HA 0.04 0.16 0.44 -0.75 4.29 4.17 1vhhA1 GLU 72 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1vhhA1 GLU 72 HB3 0.01 0.05 0.08 -0.04 1.99 2.10 1vhhA1 GLU 72 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 1vhhA1 GLU 72 HG3 0.02 -0.05 0.15 -0.04 2.34 2.42 1vhhA1 ARG 73 H 0.04 0.03 -0.13 -0.55 8.46 7.85 1vhhA1 ARG 73 HA -0.01 0.12 0.37 -0.75 4.34 4.06 1vhhA1 ARG 73 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 1vhhA1 ARG 73 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1vhhA1 ARG 73 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 1vhhA1 ARG 73 HG3 0.01 0.11 0.00 -0.04 1.67 1.75 1vhhA1 ARG 73 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1vhhA1 ARG 73 HD3 -0.03 0.06 -0.02 -0.04 3.22 3.19 1vhhA1 PHE 74 H 0.15 0.34 -0.66 -0.55 8.34 7.61 1vhhA1 PHE 74 HA -0.21 -0.02 0.21 -0.75 4.62 3.85 1vhhA1 PHE 74 HB2 -0.02 0.13 0.06 -0.04 3.15 3.29 1vhhA1 PHE 74 HB3 -0.04 0.09 0.03 -0.04 3.06 3.10 1vhhA1 PHE 74 HD2 -0.21 -0.02 -0.16 -0.04 7.28 6.85 1vhhA1 PHE 74 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.06 1vhhA1 PHE 74 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 1vhhA1 LYS 75 H 0.01 0.26 -0.38 -0.55 8.42 7.76 1vhhA1 LYS 75 HA -0.16 0.08 0.34 -0.75 4.32 3.82 1vhhA1 LYS 75 HB2 -0.05 0.01 0.01 -0.04 1.87 1.81 1vhhA1 LYS 75 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 1vhhA1 LYS 75 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 1vhhA1 LYS 75 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 1vhhA1 LYS 75 HD2 0.02 -0.06 0.07 -0.04 1.69 1.67 1vhhA1 LYS 75 HD3 0.01 0.36 0.17 -0.04 1.68 2.17 1vhhA1 LYS 75 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1vhhA1 LYS 75 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1vhhA1 GLU 76 H -0.15 0.47 -0.45 -0.55 8.60 7.93 1vhhA1 GLU 76 HA -0.13 0.01 0.47 -0.75 4.29 3.89 1vhhA1 GLU 76 HB2 -0.15 0.22 0.07 -0.04 2.09 2.18 1vhhA1 GLU 76 HB3 -0.12 -0.12 0.06 -0.04 1.99 1.76 1vhhA1 GLU 76 HG2 -0.07 -0.07 0.05 -0.04 2.34 2.21 1vhhA1 GLU 76 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1vhhA1 LEU 77 H -0.44 0.57 -0.33 -0.55 8.37 7.63 1vhhA1 LEU 77 HA -0.28 0.15 0.66 -0.75 4.35 4.14 1vhhA1 LEU 77 HB2 -0.85 0.07 -0.04 -0.04 1.64 0.79 1vhhA1 LEU 77 HB3 -0.47 -0.11 -0.22 -0.04 1.64 0.80 1vhhA1 LEU 77 HG -0.54 0.01 -0.19 -0.04 1.64 0.87 1vhhA1 LEU 77 HD13 -1.41 -0.01 -0.22 -0.04 0.93 -0.75 1vhhA1 LEU 77 HD23 -0.33 0.01 -0.41 -0.04 0.89 0.12 1vhhA1 THR 78 H -0.19 0.59 0.30 -0.55 8.28 8.43 1vhhA1 THR 78 HA -0.17 0.19 0.81 -0.75 4.39 4.47 1vhhA1 THR 78 HB -0.06 0.07 0.01 -0.04 4.32 4.30 1vhhA1 THR 78 HG23 -0.10 0.01 -0.07 -0.04 1.22 1.01 1vhhA1 PRO 79 HA -0.19 0.14 0.33 -0.51 4.44 4.20 1vhhA1 PRO 79 HB2 0.13 -0.00 -0.05 -0.04 2.28 2.31 1vhhA1 PRO 79 HB3 -0.18 0.01 -0.04 -0.04 2.02 1.77 1vhhA1 PRO 79 HG2 0.11 0.03 0.02 -0.04 2.03 2.16 1vhhA1 PRO 79 HG3 -0.00 0.03 -0.05 -0.04 2.03 1.97 1vhhA1 PRO 79 HD2 0.00 0.09 0.18 -0.04 3.68 3.92 1vhhA1 PRO 79 HD3 -0.09 0.20 0.17 -0.04 3.65 3.89 1vhhA1 ASN 80 H -0.35 0.43 0.24 -0.55 8.53 8.32 1vhhA1 ASN 80 HD21 0.10 0.01 -0.01 -0.04 7.03 7.09 1vhhA1 ASN 80 HD22 0.10 0.01 0.00 -0.04 7.74 7.81 1vhhA1 ASN 80 HA -0.05 0.10 0.84 -0.75 4.76 4.90 1vhhA1 ASN 80 HB2 -0.03 0.10 0.11 -0.04 2.88 3.03 1vhhA1 ASN 80 HB3 -0.08 -0.02 0.22 -0.04 2.79 2.88 1vhhA1 TYR 81 H 0.08 0.22 0.02 -0.55 8.29 8.06 1vhhA1 TYR 81 HA 0.01 0.26 0.83 -0.75 4.56 4.90 1vhhA1 TYR 81 HB2 0.00 0.01 0.03 -0.04 3.06 3.06 1vhhA1 TYR 81 HB3 0.02 0.01 0.14 -0.04 2.98 3.11 1vhhA1 TYR 81 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.04 1vhhA1 TYR 81 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.71 1vhhA1 ASN 82 H 0.14 0.07 -0.29 -0.55 8.53 7.90 1vhhA1 ASN 82 HD21 0.04 0.07 0.00 -0.04 7.03 7.11 1vhhA1 ASN 82 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.74 1vhhA1 ASN 82 HA 0.10 0.09 0.35 -0.75 4.76 4.55 1vhhA1 ASN 82 HB2 0.11 0.01 0.06 -0.04 2.88 3.02 1vhhA1 ASN 82 HB3 0.15 0.01 0.02 -0.04 2.79 2.92 1vhhA1 PRO 83 HA 0.11 0.15 0.52 -0.51 4.44 4.71 1vhhA1 PRO 83 HB2 0.06 0.02 0.03 -0.04 2.28 2.34 1vhhA1 PRO 83 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 1vhhA1 PRO 83 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 1vhhA1 PRO 83 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1vhhA1 PRO 83 HD2 0.07 0.01 0.24 -0.04 3.68 3.97 1vhhA1 PRO 83 HD3 0.09 0.26 0.23 -0.04 3.65 4.19 1vhhA1 ASP 84 H 0.07 0.05 -0.34 -0.55 8.40 7.62 1vhhA1 ASP 84 HA 0.04 0.20 0.67 -0.75 4.63 4.78 1vhhA1 ASP 84 HB2 0.04 -0.02 0.01 -0.04 2.71 2.69 1vhhA1 ASP 84 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 1vhhA1 ILE 85 H 0.07 0.41 -0.60 -0.55 8.25 7.58 1vhhA1 ILE 85 HA -0.09 0.27 0.92 -0.75 4.18 4.52 1vhhA1 ILE 85 HB 0.01 0.04 -0.06 -0.04 1.89 1.83 1vhhA1 ILE 85 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.31 1vhhA1 ILE 85 HG13 0.03 -0.15 -0.50 -0.04 1.21 0.55 1vhhA1 ILE 85 HG23 -0.61 -0.01 -0.29 -0.04 0.93 -0.02 1vhhA1 ILE 85 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 1vhhA1 ILE 86 H -0.17 0.61 0.23 -0.55 8.25 8.38 1vhhA1 ILE 86 HA 0.01 0.16 0.69 -0.75 4.18 4.28 1vhhA1 ILE 86 HB -0.08 -0.08 0.09 -0.04 1.89 1.77 1vhhA1 ILE 86 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 1vhhA1 ILE 86 HG13 -0.01 -0.01 -0.04 -0.04 1.21 1.10 1vhhA1 ILE 86 HG23 0.00 0.00 -0.18 -0.04 0.93 0.72 1vhhA1 ILE 86 HD13 0.02 0.02 -0.19 -0.04 0.88 0.70 1vhhA1 PHE 87 H 0.18 0.28 0.11 -0.55 8.34 8.35 1vhhA1 PHE 87 HA 0.01 0.17 0.95 -0.75 4.62 5.00 1vhhA1 PHE 87 HB2 0.01 0.06 0.08 -0.04 3.15 3.26 1vhhA1 PHE 87 HB3 0.01 -0.20 -0.06 -0.04 3.06 2.77 1vhhA1 PHE 87 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 1vhhA1 PHE 87 HE2 -0.01 0.08 -0.12 -0.04 7.38 7.30 1vhhA1 PHE 87 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.13 1vhhA1 LYS 88 H 0.07 0.67 0.23 -0.55 8.42 8.85 1vhhA1 LYS 88 HA 0.05 0.13 0.40 -0.75 4.32 4.14 1vhhA1 LYS 88 HB2 0.02 0.11 0.20 -0.04 1.87 2.16 1vhhA1 LYS 88 HB3 0.05 -0.11 0.20 -0.04 1.79 1.88 1vhhA1 LYS 88 HG2 0.03 -0.08 -0.10 -0.04 1.46 1.27 1vhhA1 LYS 88 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 1vhhA1 LYS 88 HD2 0.01 -0.00 0.07 -0.04 1.69 1.73 1vhhA1 LYS 88 HD3 0.02 0.02 0.08 -0.04 1.68 1.76 1vhhA1 LYS 88 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1vhhA1 LYS 88 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1vhhA1 ASP 89 H 0.12 0.06 -0.12 -0.55 8.40 7.92 1vhhA1 ASP 89 HA 0.08 -0.18 0.29 -0.75 4.63 4.07 1vhhA1 ASP 89 HB2 0.10 0.03 -0.11 -0.04 2.71 2.69 1vhhA1 ASP 89 HB3 0.08 0.35 -0.09 -0.04 2.70 3.00 1vhhA1 GLU 90 H 0.04 0.08 -0.12 -0.55 8.60 8.06 1vhhA1 GLU 90 HA 0.03 0.24 0.30 -0.75 4.29 4.10 1vhhA1 GLU 90 HB2 0.01 0.07 0.07 -0.04 2.09 2.19 1vhhA1 GLU 90 HB3 0.02 0.05 0.06 -0.04 1.99 2.07 1vhhA1 GLU 90 HG2 0.02 -0.15 0.08 -0.04 2.34 2.25 1vhhA1 GLU 90 HG3 0.01 0.03 -0.13 -0.04 2.34 2.20 1vhhA1 GLU 91 H 0.03 -0.08 -0.25 -0.55 8.60 7.76 1vhhA1 GLU 91 HA 0.02 0.20 0.41 -0.75 4.29 4.16 1vhhA1 GLU 91 HB2 0.02 -0.21 -0.02 -0.04 2.09 1.84 1vhhA1 GLU 91 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 1vhhA1 GLU 91 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1vhhA1 GLU 91 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 1vhhA1 ASN 92 H 0.03 0.21 -0.44 -0.55 8.53 7.79 1vhhA1 ASN 92 HD21 0.02 -0.02 0.05 -0.04 7.03 7.05 1vhhA1 ASN 92 HD22 0.02 0.02 0.08 -0.04 7.74 7.82 1vhhA1 ASN 92 HA 0.04 0.07 0.32 -0.75 4.76 4.44 1vhhA1 ASN 92 HB2 0.03 0.08 -0.11 -0.04 2.88 2.83 1vhhA1 ASN 92 HB3 0.02 0.17 0.15 -0.04 2.79 3.10 1vhhA1 THR 93 H 0.04 -0.21 -0.06 -0.55 8.28 7.50 1vhhA1 THR 93 HA 0.04 0.37 0.92 -0.75 4.39 4.97 1vhhA1 THR 93 HB 0.04 0.06 0.06 -0.04 4.32 4.45 1vhhA1 THR 93 HG23 -0.00 0.07 -0.20 -0.04 1.22 1.05 1vhhA1 GLY 94 H 0.05 -0.08 0.09 -0.55 8.43 7.94 1vhhA1 GLY 94 HA2 0.02 0.06 0.30 -0.51 4.01 3.87 1vhhA1 GLY 94 HA3 0.06 0.28 0.50 -0.51 4.01 4.33 1vhhA1 ALA 95 H 0.09 -0.04 -0.31 -0.55 8.40 7.60 1vhhA1 ALA 95 HA 0.41 0.18 0.26 -0.75 4.34 4.44 1vhhA1 ALA 95 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 1vhhA1 ASP 96 H 0.10 -0.05 -0.23 -0.55 8.40 7.66 1vhhA1 ASP 96 HA 0.19 -0.05 0.35 -0.75 4.63 4.36 1vhhA1 ASP 96 HB2 0.14 -0.03 -0.01 -0.04 2.71 2.78 1vhhA1 ASP 96 HB3 0.39 0.14 -0.12 -0.04 2.70 3.07 1vhhA1 ARG 97 H -0.10 0.23 -0.44 -0.55 8.46 7.59 1vhhA1 ARG 97 HA -0.55 0.14 0.64 -0.75 4.34 3.82 1vhhA1 ARG 97 HB2 -0.38 0.16 0.07 -0.04 1.90 1.71 1vhhA1 ARG 97 HB3 -0.68 -0.14 0.14 -0.04 1.80 1.07 1vhhA1 ARG 97 HG2 -1.96 0.13 0.04 -0.04 1.67 -0.16 1vhhA1 ARG 97 HG3 -0.71 -0.23 -0.04 -0.04 1.67 0.66 1vhhA1 ARG 97 HD2 -0.39 -0.04 0.02 -0.04 3.22 2.76 1vhhA1 ARG 97 HD3 -1.12 0.09 -0.02 -0.04 3.22 2.12 1vhhA1 LEU 98 H 0.07 0.26 -0.17 -0.55 8.37 7.98 1vhhA1 LEU 98 HA -0.13 0.18 0.47 -0.75 4.35 4.12 1vhhA1 LEU 98 HB2 0.21 0.01 0.13 -0.04 1.64 1.94 1vhhA1 LEU 98 HB3 -0.31 0.00 -0.16 -0.04 1.64 1.13 1vhhA1 LEU 98 HG 0.03 -0.03 -0.13 -0.04 1.64 1.47 1vhhA1 LEU 98 HD13 0.39 -0.02 -0.11 -0.04 0.93 1.15 1vhhA1 LEU 98 HD23 -0.20 0.01 -0.32 -0.04 0.89 0.34 1vhhA1 MET 99 H -0.13 0.61 0.34 -0.55 8.47 8.75 1vhhA1 MET 99 HA -0.08 0.06 0.84 -0.75 4.52 4.59 1vhhA1 MET 99 HB2 0.02 -0.02 0.11 -0.04 2.15 2.21 1vhhA1 MET 99 HB3 0.05 0.01 -0.26 -0.04 2.03 1.79 1vhhA1 MET 99 HG2 -0.03 0.18 -0.04 -0.04 2.63 2.70 1vhhA1 MET 99 HG3 -0.02 0.04 -0.16 -0.04 2.56 2.38 1vhhA1 MET 99 HE3 0.19 -0.03 -0.12 -0.04 2.10 2.09 1vhhA1 THR 100 H -0.05 0.54 0.34 -0.55 8.28 8.57 1vhhA1 THR 100 HA -0.10 0.35 0.65 -0.75 4.39 4.53 1vhhA1 THR 100 HB -0.06 -0.10 0.22 -0.04 4.32 4.34 1vhhA1 THR 100 HG23 -0.07 0.07 0.05 -0.04 1.22 1.22 1vhhA1 GLN 101 H -0.07 0.25 0.26 -0.55 8.47 8.37 1vhhA1 GLN 101 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 1vhhA1 GLN 101 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1vhhA1 GLN 101 HA -0.05 0.13 0.42 -0.75 4.36 4.12 1vhhA1 GLN 101 HB2 -0.05 0.10 0.17 -0.04 2.15 2.33 1vhhA1 GLN 101 HB3 -0.05 -0.05 0.19 -0.04 2.02 2.07 1vhhA1 GLN 101 HG2 -0.04 0.03 -0.00 -0.04 2.40 2.35 1vhhA1 GLN 101 HG3 -0.04 -0.01 -0.23 -0.04 2.39 2.06 1vhhA1 ARG 102 H -0.04 0.09 -0.10 -0.55 8.46 7.85 1vhhA1 ARG 102 HA -0.06 0.11 0.40 -0.75 4.34 4.04 1vhhA1 ARG 102 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.88 1vhhA1 ARG 102 HB3 -0.03 0.04 0.04 -0.04 1.80 1.81 1vhhA1 ARG 102 HG2 -0.07 -0.01 -0.12 -0.04 1.67 1.43 1vhhA1 ARG 102 HG3 -0.06 0.03 0.05 -0.04 1.67 1.65 1vhhA1 ARG 102 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1vhhA1 ARG 102 HD3 -0.01 0.15 0.01 -0.04 3.22 3.33 1vhhA1 CYS 103 H -0.03 0.06 -0.30 -0.55 8.50 7.68 1vhhA1 CYS 103 HA -0.00 0.06 0.35 -0.75 4.58 4.23 1vhhA1 CYS 103 HB2 0.03 -0.01 0.16 -0.04 2.97 3.11 1vhhA1 CYS 103 HB3 0.02 0.13 0.09 -0.04 2.97 3.17 1vhhA1 LYS 104 H -0.02 0.58 -0.22 -0.55 8.42 8.21 1vhhA1 LYS 104 HA 0.03 -0.01 0.29 -0.75 4.32 3.87 1vhhA1 LYS 104 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 1vhhA1 LYS 104 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 1vhhA1 LYS 104 HG2 0.00 -0.08 -0.03 -0.04 1.46 1.32 1vhhA1 LYS 104 HG3 -0.02 0.10 -0.12 -0.04 1.46 1.38 1vhhA1 LYS 104 HD2 -0.05 0.16 -0.19 -0.04 1.69 1.57 1vhhA1 LYS 104 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.48 1vhhA1 LYS 104 HE2 -0.02 -0.07 -0.05 -0.04 2.99 2.81 1vhhA1 LYS 104 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 1vhhA1 ASP 105 H -0.06 0.65 -0.09 -0.55 8.40 8.35 1vhhA1 ASP 105 HA -0.05 -0.01 0.45 -0.75 4.63 4.27 1vhhA1 ASP 105 HB2 -0.09 0.11 0.19 -0.04 2.71 2.87 1vhhA1 ASP 105 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.58 1vhhA1 LYS 106 H -0.22 0.55 -0.16 -0.55 8.42 8.04 1vhhA1 LYS 106 HA -0.30 0.22 0.48 -0.75 4.32 3.97 1vhhA1 LYS 106 HB2 -0.87 0.05 0.08 -0.04 1.87 1.09 1vhhA1 LYS 106 HB3 -2.10 -0.08 -0.18 -0.04 1.79 -0.60 1vhhA1 LYS 106 HG2 -0.47 -0.08 -0.17 -0.04 1.46 0.70 1vhhA1 LYS 106 HG3 -0.46 -0.03 -0.63 -0.04 1.46 0.30 1vhhA1 LYS 106 HD2 -0.21 0.02 -0.10 -0.04 1.69 1.36 1vhhA1 LYS 106 HD3 -0.22 0.07 0.04 -0.04 1.68 1.54 1vhhA1 LYS 106 HE2 -0.11 -0.07 0.03 -0.04 2.99 2.79 1vhhA1 LYS 106 HE3 -0.11 0.13 0.06 -0.04 2.99 3.02 1vhhA1 LEU 107 H -0.11 0.62 -0.17 -0.55 8.37 8.16 1vhhA1 LEU 107 HA 0.30 -0.00 0.37 -0.75 4.35 4.26 1vhhA1 LEU 107 HB2 0.24 0.11 0.04 -0.04 1.64 1.99 1vhhA1 LEU 107 HB3 0.11 0.06 0.07 -0.04 1.64 1.84 1vhhA1 LEU 107 HG 0.09 -0.05 -0.14 -0.04 1.64 1.50 1vhhA1 LEU 107 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.95 1vhhA1 LEU 107 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.90 1vhhA1 ASN 108 H 0.00 0.70 -0.15 -0.55 8.53 8.53 1vhhA1 ASN 108 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.91 1vhhA1 ASN 108 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1vhhA1 ASN 108 HA 0.04 -0.04 0.37 -0.75 4.76 4.37 1vhhA1 ASN 108 HB2 -0.00 0.15 0.16 -0.04 2.88 3.15 1vhhA1 ASN 108 HB3 0.01 -0.06 0.02 -0.04 2.79 2.73 1vhhA1 ALA 109 H -0.03 0.50 -0.24 -0.55 8.40 8.08 1vhhA1 ALA 109 HA -0.01 -0.00 0.46 -0.75 4.34 4.04 1vhhA1 ALA 109 HB3 -0.04 0.06 0.17 -0.04 1.41 1.56 1vhhA1 LEU 110 H 0.04 0.55 -0.22 -0.55 8.37 8.19 1vhhA1 LEU 110 HA 0.06 0.03 0.38 -0.75 4.35 4.06 1vhhA1 LEU 110 HB2 0.24 0.11 0.07 -0.04 1.64 2.02 1vhhA1 LEU 110 HB3 0.17 0.12 0.12 -0.04 1.64 2.02 1vhhA1 LEU 110 HG 0.08 -0.07 -0.19 -0.04 1.64 1.41 1vhhA1 LEU 110 HD13 0.08 0.00 -0.20 -0.04 0.93 0.77 1vhhA1 LEU 110 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.85 1vhhA1 ALA 111 H 0.05 0.57 -0.22 -0.55 8.40 8.26 1vhhA1 ALA 111 HA 0.03 -0.07 0.41 -0.75 4.34 3.96 1vhhA1 ALA 111 HB3 0.03 0.06 0.05 -0.04 1.41 1.50 1vhhA1 ILE 112 H 0.02 0.38 -0.44 -0.55 8.25 7.67 1vhhA1 ILE 112 HA 0.01 0.02 0.44 -0.75 4.18 3.90 1vhhA1 ILE 112 HB -0.00 0.21 0.16 -0.04 1.89 2.22 1vhhA1 ILE 112 HG12 0.01 -0.08 0.02 -0.04 1.49 1.40 1vhhA1 ILE 112 HG13 0.01 0.21 0.11 -0.04 1.21 1.50 1vhhA1 ILE 112 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1vhhA1 ILE 112 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1vhhA1 SER 113 H 0.00 0.46 -0.03 -0.55 8.46 8.35 1vhhA1 SER 113 HA -0.05 0.05 0.46 -0.75 4.49 4.20 1vhhA1 SER 113 HB2 -0.07 -0.05 0.03 -0.04 3.95 3.82 1vhhA1 SER 113 HB3 -0.03 0.04 0.07 -0.04 3.93 3.97 1vhhA1 VAL 114 H 0.03 0.61 -0.23 -0.55 8.24 8.10 1vhhA1 VAL 114 HA 0.03 0.01 0.36 -0.75 4.13 3.77 1vhhA1 VAL 114 HB 0.10 0.10 0.10 -0.04 2.12 2.38 1vhhA1 VAL 114 HG13 0.36 0.01 -0.35 -0.04 0.97 0.95 1vhhA1 VAL 114 HG23 0.14 0.04 -0.03 -0.04 0.95 1.05 1vhhA1 MET 115 H 0.05 0.38 -0.12 -0.55 8.47 8.23 1vhhA1 MET 115 HA 0.11 0.23 0.38 -0.75 4.52 4.48 1vhhA1 MET 115 HB2 0.03 0.10 0.12 -0.04 2.15 2.37 1vhhA1 MET 115 HB3 0.04 -0.12 0.04 -0.04 2.03 1.95 1vhhA1 MET 115 HG2 0.06 0.12 0.12 -0.04 2.63 2.89 1vhhA1 MET 115 HG3 0.06 0.05 0.22 -0.04 2.56 2.85 1vhhA1 MET 115 HE3 0.04 -0.03 -0.03 -0.04 2.10 2.03 1vhhA1 ASN 116 H -0.03 0.34 -0.42 -0.55 8.53 7.88 1vhhA1 ASN 116 HD21 -0.08 -0.06 -0.06 -0.04 7.03 6.79 1vhhA1 ASN 116 HD22 -0.12 0.05 -0.18 -0.04 7.74 7.45 1vhhA1 ASN 116 HA -0.04 0.02 0.52 -0.75 4.76 4.51 1vhhA1 ASN 116 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 1vhhA1 ASN 116 HB3 -0.09 0.08 0.11 -0.04 2.79 2.85 1vhhA1 GLN 117 H -0.21 0.44 -0.24 -0.55 8.47 7.92 1vhhA1 GLN 117 HE21 -0.21 -0.01 0.02 -0.04 6.97 6.73 1vhhA1 GLN 117 HE22 -0.35 -0.04 0.00 -0.04 7.69 7.26 1vhhA1 GLN 117 HA -0.41 0.02 0.50 -0.75 4.36 3.72 1vhhA1 GLN 117 HB2 -0.61 0.03 0.10 -0.04 2.15 1.63 1vhhA1 GLN 117 HB3 -1.21 0.04 0.14 -0.04 2.02 0.95 1vhhA1 GLN 117 HG2 -1.84 -0.09 -0.06 -0.04 2.40 0.36 1vhhA1 GLN 117 HG3 -2.07 -0.01 -0.11 -0.04 2.39 0.15 1vhhA1 TRP 118 H -0.01 0.62 -0.17 -0.55 7.97 7.85 1vhhA1 TRP 118 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 1vhhA1 TRP 118 HA 0.00 0.18 0.84 -0.75 4.62 4.89 1vhhA1 TRP 118 HB2 0.01 -0.05 0.13 -0.04 3.23 3.28 1vhhA1 TRP 118 HB3 0.01 -0.04 0.04 -0.04 3.23 3.19 1vhhA1 TRP 118 HD1 0.01 0.05 -0.03 -0.04 7.22 7.21 1vhhA1 TRP 118 HE3 0.01 0.09 -0.03 -0.04 7.59 7.62 1vhhA1 TRP 118 HZ2 0.02 -0.03 -0.00 -0.04 7.44 7.39 1vhhA1 TRP 118 HZ3 0.00 -0.05 -0.08 -0.04 7.13 6.97 1vhhA1 TRP 118 HH2 0.02 -0.05 -0.14 -0.04 7.19 6.97 1vhhA1 PRO 119 HA 0.07 0.08 0.58 -0.51 4.44 4.67 1vhhA1 PRO 119 HB2 0.05 -0.06 0.10 -0.04 2.28 2.34 1vhhA1 PRO 119 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1vhhA1 PRO 119 HG2 0.02 -0.04 0.07 -0.04 2.03 2.03 1vhhA1 PRO 119 HG3 0.01 0.18 0.09 -0.04 2.03 2.28 1vhhA1 PRO 119 HD2 0.08 0.00 0.13 -0.04 3.68 3.85 1vhhA1 PRO 119 HD3 0.01 0.31 -0.44 -0.04 3.65 3.49 1vhhA1 GLY 120 H 0.06 0.17 0.22 -0.55 8.43 8.34 1vhhA1 GLY 120 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 1vhhA1 GLY 120 HA3 0.05 0.13 0.58 -0.51 4.01 4.27 1vhhA1 VAL 121 H 0.13 0.63 -0.21 -0.55 8.24 8.23 1vhhA1 VAL 121 HA 0.04 0.05 0.85 -0.75 4.13 4.32 1vhhA1 VAL 121 HB 0.25 0.25 0.08 -0.04 2.12 2.65 1vhhA1 VAL 121 HG13 -0.04 -0.05 -0.00 -0.04 0.97 0.83 1vhhA1 VAL 121 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1vhhA1 LYS 122 H 0.03 0.03 0.18 -0.55 8.42 8.10 1vhhA1 LYS 122 HA 0.06 0.29 1.02 -0.75 4.32 4.93 1vhhA1 LYS 122 HB2 0.01 -0.10 0.02 -0.04 1.87 1.75 1vhhA1 LYS 122 HB3 -0.00 0.21 0.03 -0.04 1.79 1.99 1vhhA1 LYS 122 HG2 0.03 0.08 -0.00 -0.04 1.46 1.52 1vhhA1 LYS 122 HG3 0.03 -0.05 -0.26 -0.04 1.46 1.15 1vhhA1 LYS 122 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 1vhhA1 LYS 122 HD3 0.02 -0.00 -0.25 -0.04 1.68 1.41 1vhhA1 LYS 122 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1vhhA1 LYS 122 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1vhhA1 LEU 123 H 0.02 0.33 0.27 -0.55 8.37 8.44 1vhhA1 LEU 123 HA -0.00 0.08 0.63 -0.75 4.35 4.31 1vhhA1 LEU 123 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 1vhhA1 LEU 123 HB3 -0.03 0.06 0.18 -0.04 1.64 1.80 1vhhA1 LEU 123 HG -0.10 -0.04 -0.25 -0.04 1.64 1.21 1vhhA1 LEU 123 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.86 1vhhA1 LEU 123 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1vhhA1 ARG 124 H -0.10 0.58 0.32 -0.55 8.46 8.70 1vhhA1 ARG 124 HA -0.20 0.26 0.93 -0.75 4.34 4.57 1vhhA1 ARG 124 HB2 -0.07 0.00 -0.31 -0.04 1.90 1.48 1vhhA1 ARG 124 HB3 -0.09 -0.04 -0.41 -0.04 1.80 1.22 1vhhA1 ARG 124 HG2 -0.08 -0.10 -0.50 -0.04 1.67 0.95 1vhhA1 ARG 124 HG3 -0.08 0.07 -0.20 -0.04 1.67 1.41 1vhhA1 ARG 124 HD2 -0.03 0.03 -0.12 -0.04 3.22 3.05 1vhhA1 ARG 124 HD3 -0.03 0.05 -0.20 -0.04 3.22 2.99 1vhhA1 VAL 125 H -0.34 0.80 0.31 -0.55 8.24 8.47 1vhhA1 VAL 125 HA -0.12 0.24 1.05 -0.75 4.13 4.55 1vhhA1 VAL 125 HB -0.28 -0.05 0.16 -0.04 2.12 1.91 1vhhA1 VAL 125 HG13 0.12 0.00 -0.13 -0.04 0.97 0.92 1vhhA1 VAL 125 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.64 1vhhA1 THR 126 H -0.07 0.72 0.32 -0.55 8.28 8.71 1vhhA1 THR 126 HA 0.00 0.07 0.92 -0.75 4.39 4.63 1vhhA1 THR 126 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 1vhhA1 THR 126 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.02 1vhhA1 GLU 127 H 0.00 0.35 0.21 -0.55 8.60 8.62 1vhhA1 GLU 127 HA 0.07 -0.02 0.51 -0.75 4.29 4.10 1vhhA1 GLU 127 HB2 -0.02 0.12 -0.07 -0.04 2.09 2.09 1vhhA1 GLU 127 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1vhhA1 GLU 127 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1vhhA1 GLU 127 HG3 -0.06 0.19 -0.26 -0.04 2.34 2.17 1vhhA1 GLY 128 H 0.16 0.04 -0.06 -0.55 8.43 8.03 1vhhA1 GLY 128 HA2 0.22 0.30 1.04 -0.51 4.01 5.06 1vhhA1 GLY 128 HA3 0.23 0.14 0.49 -0.51 4.01 4.36 1vhhA1 TRP 129 H 0.37 0.32 0.16 -0.55 7.97 8.27 1vhhA1 TRP 129 HE1 0.17 0.44 0.09 -0.04 10.20 10.85 1vhhA1 TRP 129 HA 0.15 0.23 0.64 -0.75 4.62 4.89 1vhhA1 TRP 129 HB2 0.08 0.22 0.24 -0.04 3.23 3.73 1vhhA1 TRP 129 HB3 0.09 0.11 0.21 -0.04 3.23 3.60 1vhhA1 TRP 129 HD1 0.17 -0.06 -0.08 -0.04 7.22 7.21 1vhhA1 TRP 129 HE3 0.13 0.02 0.01 -0.04 7.59 7.71 1vhhA1 TRP 129 HZ2 0.14 -0.06 -0.35 -0.04 7.44 7.14 1vhhA1 TRP 129 HZ3 0.23 0.01 -0.08 -0.04 7.13 7.26 1vhhA1 TRP 129 HH2 0.06 -0.12 -0.11 -0.04 7.19 6.97 1vhhA1 ASP 130 H 0.17 0.57 0.17 -0.55 8.40 8.76 1vhhA1 ASP 130 HA -0.13 0.03 0.71 -0.75 4.63 4.49 1vhhA1 ASP 130 HB2 0.16 0.13 -0.08 -0.04 2.71 2.88 1vhhA1 ASP 130 HB3 0.17 -0.02 -0.04 -0.04 2.70 2.77 1vhhA1 GLU 131 H -0.40 0.15 0.16 -0.55 8.60 7.96 1vhhA1 GLU 131 HA -0.54 0.26 0.83 -0.75 4.29 4.08 1vhhA1 GLU 131 HB2 -0.35 -0.01 0.08 -0.04 2.09 1.77 1vhhA1 GLU 131 HB3 -0.36 0.02 0.12 -0.04 1.99 1.73 1vhhA1 GLU 131 HG2 -1.94 0.07 -0.05 -0.04 2.34 0.38 1vhhA1 GLU 131 HG3 -0.96 -0.00 -0.04 -0.04 2.34 1.30 1vhhA1 ASP 132 H -0.26 -0.03 -0.06 -0.55 8.40 7.51 1vhhA1 ASP 132 HA -0.22 0.36 1.05 -0.75 4.63 5.07 1vhhA1 ASP 132 HB2 -0.83 -0.00 0.09 -0.04 2.71 1.92 1vhhA1 ASP 132 HB3 -0.24 0.10 0.10 -0.04 2.70 2.62 1vhhA1 GLY 133 H -0.07 0.17 -0.27 -0.55 8.43 7.72 1vhhA1 GLY 133 HA2 0.18 0.01 0.29 -0.51 4.01 3.98 1vhhA1 GLY 133 HA3 -0.08 0.12 0.27 -0.51 4.01 3.81 1vhhA1 HIS 134 H -0.14 -0.03 -0.28 -0.55 8.41 7.42 1vhhA1 HIS 134 HA -0.10 0.25 0.70 -0.75 4.63 4.73 1vhhA1 HIS 134 HB2 -0.40 -0.09 -0.04 -0.04 3.26 2.69 1vhhA1 HIS 134 HB3 -0.30 0.03 0.12 -0.04 3.20 3.01 1vhhA1 HIS 134 HD2 -0.12 -0.08 -0.05 -0.04 6.97 6.68 1vhhA1 HIS 134 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.67 1vhhA1 HIS 135 H 0.19 0.05 -0.44 -0.55 8.41 7.66 1vhhA1 HIS 135 HA 0.01 0.25 0.83 -0.75 4.63 4.98 1vhhA1 HIS 135 HB2 -0.53 -0.06 -0.06 -0.04 3.26 2.57 1vhhA1 HIS 135 HB3 -0.13 -0.05 0.05 -0.04 3.20 3.03 1vhhA1 HIS 135 HD2 -0.31 -0.08 -0.17 -0.04 6.97 6.37 1vhhA1 HIS 135 HE1 -0.24 0.02 -0.09 -0.04 7.75 7.40 1vhhA1 SER 136 H 0.14 0.07 0.07 -0.55 8.46 8.19 1vhhA1 SER 136 HA 0.08 0.09 0.33 -0.75 4.49 4.24 1vhhA1 SER 136 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1vhhA1 SER 136 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1vhhA1 GLU 137 H 0.04 0.11 0.13 -0.55 8.60 8.34 1vhhA1 GLU 137 HA 0.07 0.03 0.43 -0.75 4.29 4.07 1vhhA1 GLU 137 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 1vhhA1 GLU 137 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1vhhA1 GLU 137 HG2 0.02 -0.01 0.10 -0.04 2.34 2.42 1vhhA1 GLU 137 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1vhhA1 GLU 138 H -0.13 0.11 0.16 -0.55 8.60 8.19 1vhhA1 GLU 138 HA -1.73 -0.01 0.27 -0.75 4.29 2.07 1vhhA1 GLU 138 HB2 -0.29 0.22 -0.14 -0.04 2.09 1.84 1vhhA1 GLU 138 HB3 -0.61 -0.04 0.14 -0.04 1.99 1.44 1vhhA1 GLU 138 HG2 -0.55 -0.01 -0.02 -0.04 2.34 1.72 1vhhA1 GLU 138 HG3 -0.21 -0.06 -0.27 -0.04 2.34 1.76 1vhhA1 SER 139 H 0.07 0.26 -0.23 -0.55 8.46 8.01 1vhhA1 SER 139 HA -0.06 0.11 0.39 -0.75 4.49 4.18 1vhhA1 SER 139 HB2 -0.10 0.14 -0.03 -0.04 3.95 3.92 1vhhA1 SER 139 HB3 -0.75 -0.03 0.01 -0.04 3.93 3.12 1vhhA1 LEU 140 H 0.04 0.24 0.11 -0.55 8.37 8.21 1vhhA1 LEU 140 HA 0.21 0.13 0.36 -0.75 4.35 4.30 1vhhA1 LEU 140 HB2 0.03 0.01 -0.06 -0.04 1.64 1.58 1vhhA1 LEU 140 HB3 0.04 0.02 -0.06 -0.04 1.64 1.60 1vhhA1 LEU 140 HG 0.03 -0.04 -0.03 -0.04 1.64 1.56 1vhhA1 LEU 140 HD13 0.03 0.07 -0.08 -0.04 0.93 0.91 1vhhA1 LEU 140 HD23 0.16 0.03 -0.12 -0.04 0.89 0.91 1vhhA1 HIS 141 H -0.01 0.05 -0.49 -0.55 8.41 7.42 1vhhA1 HIS 141 HA 0.05 0.17 0.41 -0.75 4.63 4.51 1vhhA1 HIS 141 HB2 -0.42 -0.09 -0.05 -0.04 3.26 2.67 1vhhA1 HIS 141 HB3 -0.03 0.04 0.00 -0.04 3.20 3.16 1vhhA1 HIS 141 HD2 -0.45 -0.08 -0.09 -0.04 6.97 6.31 1vhhA1 HIS 141 HE1 -0.11 0.02 -0.33 -0.04 7.75 7.29 1vhhA1 TYR 142 H 0.07 0.31 -0.40 -0.55 8.29 7.73 1vhhA1 TYR 142 HA 0.30 0.22 0.60 -0.75 4.56 4.92 1vhhA1 TYR 142 HB2 0.40 0.19 0.01 -0.04 3.06 3.62 1vhhA1 TYR 142 HB3 0.29 -0.07 0.11 -0.04 2.98 3.27 1vhhA1 TYR 142 HD2 0.11 0.14 0.05 -0.04 7.15 7.40 1vhhA1 TYR 142 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1vhhA1 GLU 143 H 0.32 0.23 -0.56 -0.55 8.60 8.04 1vhhA1 GLU 143 HA 0.20 0.22 0.92 -0.75 4.29 4.87 1vhhA1 GLU 143 HB2 0.01 0.00 0.14 -0.04 2.09 2.21 1vhhA1 GLU 143 HB3 0.09 0.27 -0.07 -0.04 1.99 2.23 1vhhA1 GLU 143 HG2 0.20 -0.08 -0.04 -0.04 2.34 2.37 1vhhA1 GLU 143 HG3 0.08 0.04 -0.02 -0.04 2.34 2.40 1vhhA1 GLY 144 H 0.40 0.26 -0.18 -0.55 8.43 8.36 1vhhA1 GLY 144 HA2 0.16 0.10 0.41 -0.51 4.01 4.17 1vhhA1 GLY 144 HA3 -0.09 0.08 0.42 -0.51 4.01 3.91 1vhhA1 ARG 145 H 0.07 0.40 -0.11 -0.55 8.46 8.26 1vhhA1 ARG 145 HA 0.02 0.16 1.02 -0.75 4.34 4.79 1vhhA1 ARG 145 HB2 0.04 -0.03 0.06 -0.04 1.90 1.93 1vhhA1 ARG 145 HB3 0.03 0.09 0.24 -0.04 1.80 2.12 1vhhA1 ARG 145 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1vhhA1 ARG 145 HG3 0.01 0.09 -0.15 -0.04 1.67 1.58 1vhhA1 ARG 145 HD2 0.02 0.50 -0.11 -0.04 3.22 3.59 1vhhA1 ARG 145 HD3 -0.00 -0.10 -0.29 -0.04 3.22 2.79 1vhhA1 ALA 146 H -0.05 0.15 -0.14 -0.55 8.40 7.82 1vhhA1 ALA 146 HA -0.21 0.39 0.98 -0.75 4.34 4.75 1vhhA1 ALA 146 HB3 -0.65 -0.04 -0.22 -0.04 1.41 0.45 1vhhA1 VAL 147 H -0.34 0.74 0.39 -0.55 8.24 8.48 1vhhA1 VAL 147 HA 0.02 0.29 1.04 -0.75 4.13 4.72 1vhhA1 VAL 147 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1vhhA1 VAL 147 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1vhhA1 VAL 147 HG23 -0.16 0.00 -0.05 -0.04 0.95 0.70 1vhhA1 ASP 148 H 0.02 0.68 0.44 -0.55 8.40 9.00 1vhhA1 ASP 148 HA -0.12 0.34 0.95 -0.75 4.63 5.05 1vhhA1 ASP 148 HB2 -0.20 -0.13 0.19 -0.04 2.71 2.54 1vhhA1 ASP 148 HB3 -0.76 0.03 0.01 -0.04 2.70 1.93 1vhhA1 ILE 149 H -0.12 0.67 0.36 -0.55 8.25 8.60 1vhhA1 ILE 149 HA -0.14 0.21 1.26 -0.75 4.18 4.75 1vhhA1 ILE 149 HB -0.16 0.08 0.13 -0.04 1.89 1.90 1vhhA1 ILE 149 HG12 -0.21 0.12 0.03 -0.04 1.49 1.39 1vhhA1 ILE 149 HG13 -0.22 -0.12 -0.12 -0.04 1.21 0.72 1vhhA1 ILE 149 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.48 1vhhA1 ILE 149 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.54 1vhhA1 THR 150 H -0.19 0.77 0.45 -0.55 8.28 8.76 1vhhA1 THR 150 HA -0.87 0.06 0.63 -0.75 4.39 3.46 1vhhA1 THR 150 HB -0.23 -0.09 0.14 -0.04 4.32 4.10 1vhhA1 THR 150 HG23 -0.17 0.00 -0.17 -0.04 1.22 0.84 1vhhA1 THR 151 H -0.05 0.08 0.12 -0.55 8.28 7.88 1vhhA1 THR 151 HA -0.04 0.29 0.79 -0.75 4.39 4.67 1vhhA1 THR 151 HB -0.15 -0.05 0.07 -0.04 4.32 4.16 1vhhA1 THR 151 HG23 -0.34 0.04 -0.07 -0.04 1.22 0.81 1vhhA1 SER 152 H -0.02 0.58 0.25 -0.55 8.46 8.72 1vhhA1 SER 152 HA -0.03 0.09 0.32 -0.75 4.49 4.13 1vhhA1 SER 152 HB2 -0.01 0.05 0.07 -0.04 3.95 4.03 1vhhA1 SER 152 HB3 -0.02 0.09 0.02 -0.04 3.93 3.98 1vhhA1 ASP 153 H -0.06 0.02 -0.31 -0.55 8.40 7.50 1vhhA1 ASP 153 HA -0.03 0.24 0.58 -0.75 4.63 4.67 1vhhA1 ASP 153 HB2 -0.07 0.05 0.10 -0.04 2.71 2.75 1vhhA1 ASP 153 HB3 -0.05 0.08 0.03 -0.04 2.70 2.72 1vhhA1 ARG 154 H -0.00 0.35 -0.55 -0.55 8.46 7.71 1vhhA1 ARG 154 HA 0.15 0.02 0.23 -0.75 4.34 3.99 1vhhA1 ARG 154 HB2 -0.01 0.14 -0.17 -0.04 1.90 1.82 1vhhA1 ARG 154 HB3 0.03 -0.05 0.17 -0.04 1.80 1.91 1vhhA1 ARG 154 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 1vhhA1 ARG 154 HG3 0.01 0.12 -0.21 -0.04 1.67 1.55 1vhhA1 ARG 154 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1vhhA1 ARG 154 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 1vhhA1 ASP 155 H -0.09 -0.01 -0.49 -0.55 8.40 7.27 1vhhA1 ASP 155 HA -0.18 0.17 0.62 -0.75 4.63 4.49 1vhhA1 ASP 155 HB2 -0.17 0.15 0.01 -0.04 2.71 2.66 1vhhA1 ASP 155 HB3 -0.28 -0.05 0.12 -0.04 2.70 2.45 1vhhA1 ARG 156 H -0.33 0.41 0.17 -0.55 8.46 8.15 1vhhA1 ARG 156 HA -2.00 0.04 0.31 -0.75 4.34 1.93 1vhhA1 ARG 156 HB2 -0.31 -0.01 0.12 -0.04 1.90 1.66 1vhhA1 ARG 156 HB3 -0.44 0.07 0.14 -0.04 1.80 1.53 1vhhA1 ARG 156 HG2 -0.56 0.01 0.02 -0.04 1.67 1.10 1vhhA1 ARG 156 HG3 -0.28 0.16 0.10 -0.04 1.67 1.61 1vhhA1 ARG 156 HD2 -0.12 -0.03 0.02 -0.04 3.22 3.05 1vhhA1 ARG 156 HD3 -0.11 0.06 -0.06 -0.04 3.22 3.06 1vhhA1 SER 157 H -0.27 0.10 -0.42 -0.55 8.46 7.33 1vhhA1 SER 157 HA -0.10 0.11 0.42 -0.75 4.49 4.16 1vhhA1 SER 157 HB2 -0.06 0.05 0.10 -0.04 3.95 4.01 1vhhA1 SER 157 HB3 -0.11 0.00 0.07 -0.04 3.93 3.86 1vhhA1 LYS 158 H -0.29 0.47 -0.37 -0.55 8.42 7.68 1vhhA1 LYS 158 HA -0.00 0.17 0.63 -0.75 4.32 4.36 1vhhA1 LYS 158 HB2 -0.38 0.21 0.10 -0.04 1.87 1.76 1vhhA1 LYS 158 HB3 -0.96 -0.04 0.04 -0.04 1.79 0.78 1vhhA1 LYS 158 HG2 -0.64 0.06 -0.02 -0.04 1.46 0.82 1vhhA1 LYS 158 HG3 -0.43 -0.06 -0.03 -0.04 1.46 0.89 1vhhA1 LYS 158 HD2 -0.75 -0.12 0.01 -0.04 1.69 0.79 1vhhA1 LYS 158 HD3 -2.51 0.03 -0.02 -0.04 1.68 -0.86 1vhhA1 LYS 158 HE2 -0.84 0.05 -0.03 -0.04 2.99 2.13 1vhhA1 LYS 158 HE3 -0.90 0.06 -0.03 -0.04 2.99 2.08 1vhhA1 TYR 159 H -0.10 0.43 -0.26 -0.55 8.29 7.81 1vhhA1 TYR 159 HA -0.13 0.02 0.33 -0.75 4.56 4.03 1vhhA1 TYR 159 HB2 -0.20 0.15 0.08 -0.04 3.06 3.05 1vhhA1 TYR 159 HB3 -0.44 -0.03 -0.04 -0.04 2.98 2.43 1vhhA1 TYR 159 HD2 -0.13 -0.01 -0.19 -0.04 7.15 6.77 1vhhA1 TYR 159 HE2 -0.10 -0.05 -0.14 -0.04 6.85 6.52 1vhhA1 GLY 160 H 0.12 0.25 -0.19 -0.55 8.43 8.07 1vhhA1 GLY 160 HA2 0.08 0.10 0.46 -0.51 4.01 4.14 1vhhA1 GLY 160 HA3 0.24 0.20 0.31 -0.51 4.01 4.24 1vhhA1 MET 161 H 0.18 0.18 -0.27 -0.55 8.47 8.02 1vhhA1 MET 161 HA 0.11 0.08 0.44 -0.75 4.52 4.41 1vhhA1 MET 161 HB2 0.23 0.03 0.07 -0.04 2.15 2.43 1vhhA1 MET 161 HB3 0.55 0.12 0.10 -0.04 2.03 2.75 1vhhA1 MET 161 HG2 0.11 0.05 -0.02 -0.04 2.63 2.73 1vhhA1 MET 161 HG3 -0.01 -0.01 -0.17 -0.04 2.56 2.34 1vhhA1 MET 161 HE3 -0.07 0.05 0.01 -0.04 2.10 2.04 1vhhA1 LEU 162 H 0.27 0.43 -0.14 -0.55 8.37 8.37 1vhhA1 LEU 162 HA 0.28 0.07 0.31 -0.75 4.35 4.25 1vhhA1 LEU 162 HB2 0.22 0.02 -0.05 -0.04 1.64 1.79 1vhhA1 LEU 162 HB3 0.03 0.05 0.09 -0.04 1.64 1.76 1vhhA1 LEU 162 HG -0.06 0.01 -0.36 -0.04 1.64 1.18 1vhhA1 LEU 162 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.91 1vhhA1 LEU 162 HD23 -0.26 -0.02 -0.31 -0.04 0.89 0.26 1vhhA1 ALA 163 H -0.02 0.59 -0.26 -0.55 8.40 8.16 1vhhA1 ALA 163 HA -0.07 -0.00 0.33 -0.75 4.34 3.84 1vhhA1 ALA 163 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1vhhA1 ARG 164 H 0.04 0.32 -0.34 -0.55 8.46 7.92 1vhhA1 ARG 164 HA 0.02 0.04 0.36 -0.75 4.34 4.00 1vhhA1 ARG 164 HB2 0.03 0.12 0.04 -0.04 1.90 2.05 1vhhA1 ARG 164 HB3 0.03 0.10 0.06 -0.04 1.80 1.95 1vhhA1 ARG 164 HG2 0.01 -0.06 -0.28 -0.04 1.67 1.30 1vhhA1 ARG 164 HG3 -0.00 -0.01 -0.34 -0.04 1.67 1.28 1vhhA1 ARG 164 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1vhhA1 ARG 164 HD3 0.01 -0.12 0.08 -0.04 3.22 3.15 1vhhA1 LEU 165 H 0.03 0.52 -0.21 -0.55 8.37 8.16 1vhhA1 LEU 165 HA -0.01 0.03 0.37 -0.75 4.35 3.99 1vhhA1 LEU 165 HB2 0.04 0.11 0.10 -0.04 1.64 1.84 1vhhA1 LEU 165 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1vhhA1 LEU 165 HG -0.06 0.22 -0.00 -0.04 1.64 1.75 1vhhA1 LEU 165 HD13 -0.24 -0.03 -0.18 -0.04 0.93 0.44 1vhhA1 LEU 165 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1vhhA1 ALA 166 H 0.04 0.52 -0.36 -0.55 8.40 8.04 1vhhA1 ALA 166 HA 0.21 -0.01 0.31 -0.75 4.34 4.11 1vhhA1 ALA 166 HB3 -0.05 0.05 0.06 -0.04 1.41 1.42 1vhhA1 VAL 167 H 0.05 0.42 -0.25 -0.55 8.24 7.91 1vhhA1 VAL 167 HA 0.11 0.13 0.45 -0.75 4.13 4.06 1vhhA1 VAL 167 HB 0.03 0.15 0.18 -0.04 2.12 2.45 1vhhA1 VAL 167 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1vhhA1 VAL 167 HG23 0.02 0.04 0.00 -0.04 0.95 0.98 1vhhA1 GLU 168 H 0.04 0.56 -0.06 -0.55 8.60 8.59 1vhhA1 GLU 168 HA 0.02 0.04 0.37 -0.75 4.29 3.97 1vhhA1 GLU 168 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1vhhA1 GLU 168 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 1vhhA1 GLU 168 HG2 0.01 0.24 0.02 -0.04 2.34 2.57 1vhhA1 GLU 168 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 1vhhA1 ALA 169 H 0.07 0.27 -0.65 -0.55 8.40 7.55 1vhhA1 ALA 169 HA -0.00 0.04 0.47 -0.75 4.34 4.09 1vhhA1 ALA 169 HB3 0.09 0.01 0.03 -0.04 1.41 1.49 1vhhA1 GLY 170 H 0.04 0.41 -0.43 -0.55 8.43 7.91 1vhhA1 GLY 170 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1vhhA1 GLY 170 HA3 -0.07 0.08 0.63 -0.51 4.01 4.13 1vhhA1 PHE 171 H 0.15 0.37 0.04 -0.55 8.34 8.34 1vhhA1 PHE 171 HA 0.03 -0.04 0.54 -0.75 4.62 4.40 1vhhA1 PHE 171 HB2 0.02 0.11 -0.02 -0.04 3.15 3.22 1vhhA1 PHE 171 HB3 0.05 0.01 0.00 -0.04 3.06 3.09 1vhhA1 PHE 171 HD2 0.01 0.13 -0.11 -0.04 7.28 7.26 1vhhA1 PHE 171 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.11 1vhhA1 PHE 171 HZ -0.01 -0.04 -0.16 -0.04 7.32 7.07 1vhhA1 ASP 172 H 0.21 0.13 0.37 -0.55 8.40 8.56 1vhhA1 ASP 172 HA 0.15 0.16 0.56 -0.75 4.63 4.74 1vhhA1 ASP 172 HB2 0.16 -0.13 -0.03 -0.04 2.71 2.67 1vhhA1 ASP 172 HB3 0.13 0.33 -0.07 -0.04 2.70 3.04 1vhhA1 TRP 173 H 0.36 0.31 -0.06 -0.55 7.97 8.03 1vhhA1 TRP 173 HE1 0.09 0.42 -0.02 -0.04 10.20 10.65 1vhhA1 TRP 173 HA 0.12 0.33 0.64 -0.75 4.62 4.96 1vhhA1 TRP 173 HB2 0.08 0.01 -0.25 -0.04 3.23 3.03 1vhhA1 TRP 173 HB3 0.11 -0.16 -0.00 -0.04 3.23 3.13 1vhhA1 TRP 173 HD1 0.11 0.12 -0.02 -0.04 7.22 7.38 1vhhA1 TRP 173 HE3 0.25 -0.04 -0.22 -0.04 7.59 7.54 1vhhA1 TRP 173 HZ2 -1.15 0.04 -0.03 -0.04 7.44 6.26 1vhhA1 TRP 173 HZ3 -0.13 -0.06 -0.10 -0.04 7.13 6.80 1vhhA1 TRP 173 HH2 -0.91 -0.01 -0.05 -0.04 7.19 6.18 1vhhA1 VAL 174 H -0.34 0.63 0.26 -0.55 8.24 8.23 1vhhA1 VAL 174 HA -0.09 0.21 1.02 -0.75 4.13 4.52 1vhhA1 VAL 174 HB -0.07 0.03 0.13 -0.04 2.12 2.17 1vhhA1 VAL 174 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.75 1vhhA1 VAL 174 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.64 1vhhA1 TYR 175 H -0.04 0.75 0.32 -0.55 8.29 8.76 1vhhA1 TYR 175 HA -0.25 0.31 1.00 -0.75 4.56 4.87 1vhhA1 TYR 175 HB2 -1.53 0.03 -0.18 -0.04 3.06 1.34 1vhhA1 TYR 175 HB3 -0.21 -0.03 0.12 -0.04 2.98 2.82 1vhhA1 TYR 175 HD2 0.04 0.06 -0.23 -0.04 7.15 6.98 1vhhA1 TYR 175 HE2 0.07 0.09 -0.07 -0.04 6.85 6.90 1vhhA1 TYR 176 H 0.13 0.81 0.16 -0.55 8.29 8.84 1vhhA1 TYR 176 HA -0.09 0.04 0.60 -0.75 4.56 4.35 1vhhA1 TYR 176 HB2 -0.01 0.08 0.08 -0.04 3.06 3.17 1vhhA1 TYR 176 HB3 -0.04 -0.17 0.32 -0.04 2.98 3.05 1vhhA1 TYR 176 HD2 0.06 0.10 -0.39 -0.04 7.15 6.88 1vhhA1 TYR 176 HE2 0.08 0.05 -0.11 -0.04 6.85 6.84 1vhhA1 GLU 177 H -0.25 0.41 0.29 -0.55 8.60 8.50 1vhhA1 GLU 177 HA -1.18 0.06 0.38 -0.75 4.29 2.79 1vhhA1 GLU 177 HB2 -0.31 0.01 0.12 -0.04 2.09 1.87 1vhhA1 GLU 177 HB3 -0.09 0.02 0.10 -0.04 1.99 1.98 1vhhA1 GLU 177 HG2 -0.03 -0.01 -0.24 -0.04 2.34 2.03 1vhhA1 GLU 177 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1vhhA1 SER 178 H -0.13 0.53 0.16 -0.55 8.46 8.47 1vhhA1 SER 178 HA 0.24 0.22 0.67 -0.75 4.49 4.87 1vhhA1 SER 178 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1vhhA1 SER 178 HB3 -0.10 0.12 -0.09 -0.04 3.93 3.83 1vhhA1 LYS 179 H 0.02 0.19 0.15 -0.55 8.42 8.23 1vhhA1 LYS 179 HA 0.09 0.11 0.43 -0.75 4.32 4.20 1vhhA1 LYS 179 HB2 -0.07 -0.00 0.08 -0.04 1.87 1.84 1vhhA1 LYS 179 HB3 -0.11 0.04 0.08 -0.04 1.79 1.76 1vhhA1 LYS 179 HG2 -0.33 -0.03 0.11 -0.04 1.46 1.16 1vhhA1 LYS 179 HG3 -0.24 0.04 0.05 -0.04 1.46 1.27 1vhhA1 LYS 179 HD2 -0.34 0.02 0.04 -0.04 1.69 1.37 1vhhA1 LYS 179 HD3 -0.93 -0.02 -0.03 -0.04 1.68 0.65 1vhhA1 LYS 179 HE2 -0.74 0.00 0.00 -0.04 2.99 2.22 1vhhA1 LYS 179 HE3 -1.04 0.02 0.00 -0.04 2.99 1.93 1vhhA1 ALA 180 H -0.01 -0.02 -0.29 -0.55 8.40 7.53 1vhhA1 ALA 180 HA 0.20 0.17 0.58 -0.75 4.34 4.54 1vhhA1 ALA 180 HB3 0.07 0.00 0.03 -0.04 1.41 1.47 1vhhA1 HIS 181 H -0.07 0.35 -0.31 -0.55 8.41 7.84 1vhhA1 HIS 181 HA -0.31 0.20 0.50 -0.75 4.63 4.26 1vhhA1 HIS 181 HB2 -0.11 -0.01 0.04 -0.04 3.26 3.15 1vhhA1 HIS 181 HB3 -0.05 0.18 -0.29 -0.04 3.20 2.99 1vhhA1 HIS 181 HD2 0.03 -0.02 -0.71 -0.04 6.97 6.23 1vhhA1 HIS 181 HE1 0.08 0.03 -0.11 -0.04 7.75 7.70 1vhhA1 ILE 182 H -0.11 0.62 0.35 -0.55 8.25 8.56 1vhhA1 ILE 182 HA -0.07 0.08 0.92 -0.75 4.18 4.36 1vhhA1 ILE 182 HB -0.18 -0.02 0.08 -0.04 1.89 1.72 1vhhA1 ILE 182 HG12 -0.36 0.01 -0.02 -0.04 1.49 1.07 1vhhA1 ILE 182 HG13 -0.25 0.02 -0.04 -0.04 1.21 0.90 1vhhA1 ILE 182 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.59 1vhhA1 ILE 182 HD13 -0.64 0.00 -0.22 -0.04 0.88 -0.01 1vhhA1 HIS 183 H 0.12 0.70 0.48 -0.55 8.41 9.17 1vhhA1 HIS 183 HA 0.03 0.20 1.01 -0.75 4.63 5.10 1vhhA1 HIS 183 HB2 0.24 -0.05 0.10 -0.04 3.26 3.51 1vhhA1 HIS 183 HB3 0.22 0.03 0.27 -0.04 3.20 3.68 1vhhA1 HIS 183 HD2 0.54 -0.01 -0.32 -0.04 6.97 7.14 1vhhA1 HIS 183 HE1 -0.05 -0.16 -0.11 -0.04 7.75 7.39 1vhhA1 CYS 184 H -0.41 0.81 0.43 -0.55 8.50 8.79 1vhhA1 CYS 184 HA -0.15 0.32 1.14 -0.75 4.58 5.13 1vhhA1 CYS 184 HB2 -0.84 -0.07 0.12 -0.04 2.97 2.14 1vhhA1 CYS 184 HB3 -1.46 0.07 0.04 -0.04 2.97 1.58 1vhhA1 SER 185 H 0.17 0.75 0.39 -0.55 8.46 9.22 1vhhA1 SER 185 HA 0.03 0.27 1.09 -0.75 4.49 5.13 1vhhA1 SER 185 HB2 0.09 0.10 0.14 -0.04 3.95 4.24 1vhhA1 SER 185 HB3 0.07 -0.14 -0.11 -0.04 3.93 3.71 1vhhA1 VAL 186 H 0.10 0.56 0.36 -0.55 8.24 8.71 1vhhA1 VAL 186 HA 0.14 0.08 1.02 -0.75 4.13 4.61 1vhhA1 VAL 186 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1vhhA1 VAL 186 HG13 0.05 0.01 -0.22 -0.04 0.97 0.76 1vhhA1 VAL 186 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.89 1vhhA1 LYS 187 H 0.04 0.11 0.18 -0.55 8.42 8.20 1vhhA1 LYS 187 HA 0.02 0.51 0.54 -0.75 4.32 4.64 1vhhA1 LYS 187 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 1vhhA1 LYS 187 HB3 0.01 -0.08 0.01 -0.04 1.79 1.68 1vhhA1 LYS 187 HG2 0.03 0.08 -0.10 -0.04 1.46 1.42 1vhhA1 LYS 187 HG3 0.04 -0.05 0.11 -0.04 1.46 1.51 1vhhA1 LYS 187 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 1vhhA1 LYS 187 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.41 1vhhA1 LYS 187 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 1vhhA1 LYS 187 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1vhhA1 ALA 188 H -0.00 0.18 0.19 -0.55 8.40 8.23 1vhhA1 ALA 188 HA -0.02 0.13 0.61 -0.75 4.34 4.31 1vhhA1 ALA 188 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 1vhhA1 GLU 189 H -0.03 0.19 0.18 -0.55 8.60 8.40 1vhhA1 GLU 189 HA -0.02 0.14 0.46 -0.75 4.29 4.12 1vhhA1 GLU 189 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.18 1vhhA1 GLU 189 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 1vhhA1 GLU 189 HG2 -0.03 -0.07 0.13 -0.04 2.34 2.32 1vhhA1 GLU 189 HG3 -0.03 0.06 0.08 -0.04 2.34 2.40 1vhhA1 ASN 190 H -0.02 0.05 -0.20 -0.55 8.53 7.81 1vhhA1 ASN 190 HD21 -0.01 -0.01 -0.15 -0.04 7.03 6.82 1vhhA1 ASN 190 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 1vhhA1 ASN 190 HA -0.02 0.14 0.23 -0.75 4.76 4.36 1vhhA1 ASN 190 HB2 -0.02 0.05 0.05 -0.04 2.88 2.93 1vhhA1 ASN 190 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 1vhhA1 SER 191 H -0.01 0.09 -0.57 -0.55 8.46 7.43 1vhhA1 SER 191 HA -0.01 0.08 0.53 -0.75 4.49 4.34 1vhhA1 SER 191 HB2 -0.01 -0.12 0.05 -0.04 3.95 3.83 1vhhA1 SER 191 HB3 -0.00 0.09 0.02 -0.04 3.93 3.99 1vhhA1 VAL 192 H -0.01 0.28 -0.18 -0.55 8.24 7.78 1vhhA1 VAL 192 HA -0.00 0.09 0.43 -0.75 4.13 3.90 1vhhA1 VAL 192 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1vhhA1 VAL 192 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 1vhhA1 VAL 192 HG23 -0.01 0.07 -0.02 -0.04 0.95 0.94 1vhhA1 ALA 193 H -0.01 0.35 -0.40 -0.55 8.40 7.79 1vhhA1 ALA 193 HA -0.01 0.19 0.77 -0.75 4.34 4.54 1vhhA1 ALA 193 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1vhhA1 ALA 194 H -0.00 0.25 -0.26 -0.55 8.40 7.84 1vhhA1 ALA 194 HA -0.01 0.17 0.70 -0.75 4.34 4.45 1vhhA1 ALA 194 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 1vhhA1 LYS 195 H -0.01 0.14 0.12 -0.55 8.42 8.13 1vhhA1 LYS 195 HA -0.00 0.13 0.25 -0.75 4.32 3.94 1vhhA1 LYS 195 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1vhhA1 LYS 195 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 1vhhA1 LYS 195 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 1vhhA1 LYS 195 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 1vhhA1 LYS 195 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1vhhA1 LYS 195 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1vhhA1 LYS 195 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1vhhA1 LYS 195 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96