============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 2 0.840 6.040 -6.166 27.459 -99.200 -91.000 PHE 3 1.000 11.233 -12.337 27.629 -99.200 -91.000 PHE 6 1.000 3.846 -12.049 22.137 -99.200 -91.000 PHE 12 1.000 19.637 -11.406 22.318 -99.200 -91.000 PHE 23 1.000 1.439 -8.291 16.800 -99.200 -91.000 PHE 30 1.000 -6.948 -10.374 23.775 -99.200 -91.000 HIS 31 0.900 -9.105 -5.167 14.452 -99.200 -91.000 PHE 35 1.000 -12.694 -7.905 22.406 -99.200 -91.000 TYR 56 0.840 5.463 -7.787 16.685 -99.200 -91.000 TYR 68 0.840 10.009 -7.244 29.398 -99.200 -91.000 PHE 83 1.000 31.200 2.801 21.072 -99.200 -91.000 PHE 108 1.000 31.050 3.852 7.492 -99.200 -91.000 HIS 117 0.900 32.609 -9.075 15.179 -99.200 -91.000 TYR 118 0.840 30.455 -3.067 20.148 -99.200 -91.000 TRP 131 1.040 22.405 -9.306 35.496 -99.200 -91.000 TRP6 131 1.020 21.215 -10.698 34.009 -99.200 -91.000 PHE 143 1.000 26.738 6.474 21.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hhoA1 ASN 2 HA 0.10 0.03 0.14 -0.75 4.76 4.27 3hhoA1 ASN 2 HB2 0.28 -0.03 0.06 -0.04 2.88 3.15 3hhoA1 ASN 2 HB3 0.07 0.09 0.04 -0.04 2.79 2.96 3hhoA1 ASN 2 HD21 0.13 0.01 -0.00 -0.04 7.03 7.12 3hhoA1 ASN 2 HD22 0.07 0.10 0.01 -0.04 7.74 7.87 3hhoA1 TYR 3 H 0.01 0.16 0.06 -0.55 8.29 7.97 3hhoA1 TYR 3 HA -0.11 0.09 0.21 -0.75 4.56 4.00 3hhoA1 TYR 3 HB2 -0.60 -0.00 0.05 -0.04 3.06 2.47 3hhoA1 TYR 3 HB3 -0.19 0.05 0.03 -0.04 2.98 2.82 3hhoA1 TYR 3 HD2 -0.42 0.01 -0.06 -0.04 7.15 6.64 3hhoA1 TYR 3 HE2 -0.16 0.02 -0.06 -0.04 6.85 6.62 3hhoA1 PHE 4 H 0.27 0.06 -0.23 -0.55 8.34 7.88 3hhoA1 PHE 4 HA 0.24 0.06 0.31 -0.75 4.62 4.47 3hhoA1 PHE 4 HB2 0.15 -0.13 0.02 -0.04 3.15 3.16 3hhoA1 PHE 4 HB3 0.14 0.38 -0.22 -0.04 3.06 3.32 3hhoA1 PHE 4 HD2 0.21 0.02 -0.12 -0.04 7.28 7.35 3hhoA1 PHE 4 HE2 0.22 0.13 -0.05 -0.04 7.38 7.64 3hhoA1 PHE 4 HZ 0.20 0.04 -0.10 -0.04 7.32 7.42 3hhoA1 GLU 5 H 0.30 0.09 -0.12 -0.55 8.60 8.33 3hhoA1 GLU 5 HA 0.15 0.04 0.36 -0.75 4.29 4.09 3hhoA1 GLU 5 HB2 0.12 0.20 0.05 -0.04 2.09 2.41 3hhoA1 GLU 5 HB3 0.08 -0.01 -0.03 -0.04 1.99 2.00 3hhoA1 GLU 5 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 3hhoA1 GLU 5 HG3 0.13 -0.05 0.02 -0.04 2.34 2.40 3hhoA1 LEU 6 H 0.10 0.51 -0.47 -0.55 8.37 7.97 3hhoA1 LEU 6 HA -0.05 0.00 0.36 -0.75 4.35 3.91 3hhoA1 LEU 6 HB2 -0.01 0.13 -0.04 -0.04 1.64 1.68 3hhoA1 LEU 6 HB3 -0.30 0.11 0.02 -0.04 1.64 1.43 3hhoA1 LEU 6 HG -0.24 -0.00 0.05 -0.04 1.64 1.40 3hhoA1 LEU 6 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.73 3hhoA1 LEU 6 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.30 3hhoA1 PHE 7 H 0.14 0.52 -0.22 -0.55 8.34 8.22 3hhoA1 PHE 7 HA 0.08 0.13 0.81 -0.75 4.62 4.89 3hhoA1 PHE 7 HB2 0.09 0.06 0.13 -0.04 3.15 3.39 3hhoA1 PHE 7 HB3 0.08 -0.11 0.15 -0.04 3.06 3.14 3hhoA1 PHE 7 HD2 0.05 0.05 -0.06 -0.04 7.28 7.28 3hhoA1 PHE 7 HE2 0.07 -0.06 -0.26 -0.04 7.38 7.09 3hhoA1 PHE 7 HZ 0.21 0.01 -0.02 -0.04 7.32 7.48 3hhoA1 GLY 8 H 0.14 0.38 -0.51 -0.55 8.43 7.89 3hhoA1 GLY 8 HA2 0.12 -0.02 0.33 -0.51 4.01 3.93 3hhoA1 GLY 8 HA3 0.12 -0.03 0.40 -0.51 4.01 3.99 3hhoA1 LEU 9 H 0.27 0.37 -0.45 -0.55 8.37 8.01 3hhoA1 LEU 9 HA 0.14 0.12 0.61 -0.75 4.35 4.46 3hhoA1 LEU 9 HB2 0.34 -0.06 0.00 -0.04 1.64 1.88 3hhoA1 LEU 9 HB3 0.23 0.08 -0.00 -0.04 1.64 1.91 3hhoA1 LEU 9 HG 0.20 0.14 -0.13 -0.04 1.64 1.81 3hhoA1 LEU 9 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 3hhoA1 LEU 9 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 3hhoA1 PRO 10 HA 0.03 0.04 0.55 -0.51 4.44 4.55 3hhoA1 PRO 10 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 3hhoA1 PRO 10 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3hhoA1 PRO 10 HG2 0.04 -0.00 0.04 -0.04 2.03 2.07 3hhoA1 PRO 10 HG3 0.05 0.07 0.01 -0.04 2.03 2.12 3hhoA1 PRO 10 HD2 0.08 0.05 0.18 -0.04 3.68 3.95 3hhoA1 PRO 10 HD3 0.09 0.25 0.22 -0.04 3.65 4.17 3hhoA1 ILE 11 H -0.14 0.10 0.09 -0.55 8.25 7.75 3hhoA1 ILE 11 HA -1.51 0.04 0.35 -0.75 4.18 2.30 3hhoA1 ILE 11 HB -0.23 0.01 0.16 -0.04 1.89 1.78 3hhoA1 ILE 11 HG12 -0.28 -0.06 -0.02 -0.04 1.49 1.09 3hhoA1 ILE 11 HG13 -0.12 -0.02 0.08 -0.04 1.21 1.12 3hhoA1 ILE 11 HG23 -0.52 0.00 -0.11 -0.04 0.93 0.26 3hhoA1 ILE 11 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 3hhoA1 GLN 12 H -0.54 0.35 0.22 -0.55 8.47 7.96 3hhoA1 GLN 12 HA 0.03 0.04 0.44 -0.75 4.36 4.11 3hhoA1 GLN 12 HB2 0.05 -0.04 0.08 -0.04 2.15 2.19 3hhoA1 GLN 12 HB3 -0.03 0.09 -0.69 -0.04 2.02 1.35 3hhoA1 GLN 12 HG2 0.09 0.12 -0.71 -0.04 2.40 1.85 3hhoA1 GLN 12 HG3 0.10 -0.25 -0.16 -0.04 2.39 2.04 3hhoA1 GLN 12 HE21 0.05 -0.12 -0.05 -0.04 6.97 6.81 3hhoA1 GLN 12 HE22 0.07 0.61 -0.00 -0.04 7.69 8.32 3hhoA1 PHE 13 H 0.27 0.10 0.09 -0.55 8.34 8.26 3hhoA1 PHE 13 HA 0.18 0.13 0.35 -0.75 4.62 4.52 3hhoA1 PHE 13 HB2 0.12 0.02 0.04 -0.04 3.15 3.29 3hhoA1 PHE 13 HB3 0.08 -0.04 0.12 -0.04 3.06 3.19 3hhoA1 PHE 13 HD2 0.09 -0.01 -0.14 -0.04 7.28 7.18 3hhoA1 PHE 13 HE2 0.06 0.02 -0.03 -0.04 7.38 7.38 3hhoA1 PHE 13 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.29 3hhoA1 GLU 14 H 0.24 0.01 -0.04 -0.55 8.60 8.26 3hhoA1 GLU 14 HA 0.09 -0.01 0.36 -0.75 4.29 3.98 3hhoA1 GLU 14 HB2 0.09 0.02 0.05 -0.04 2.09 2.21 3hhoA1 GLU 14 HB3 0.08 0.00 -0.00 -0.04 1.99 2.03 3hhoA1 GLU 14 HG2 0.10 0.03 0.02 -0.04 2.34 2.45 3hhoA1 GLU 14 HG3 0.22 0.01 0.04 -0.04 2.34 2.57 3hhoA1 LEU 15 H -0.07 0.12 0.22 -0.55 8.37 8.10 3hhoA1 LEU 15 HA 0.00 0.14 0.95 -0.75 4.35 4.69 3hhoA1 LEU 15 HB2 -0.06 0.21 -0.24 -0.04 1.64 1.51 3hhoA1 LEU 15 HB3 -0.19 0.00 0.08 -0.04 1.64 1.49 3hhoA1 LEU 15 HG -0.05 -0.11 -0.17 -0.04 1.64 1.28 3hhoA1 LEU 15 HD13 -0.08 0.04 -0.10 -0.04 0.93 0.75 3hhoA1 LEU 15 HD23 -0.11 -0.04 -0.29 -0.04 0.89 0.42 3hhoA1 ASP 16 H 0.00 0.23 0.11 -0.55 8.40 8.19 3hhoA1 ASP 16 HA -0.01 0.12 0.75 -0.75 4.63 4.74 3hhoA1 ASP 16 HB2 0.01 0.10 0.09 -0.04 2.71 2.88 3hhoA1 ASP 16 HB3 0.01 -0.01 0.24 -0.04 2.70 2.89 3hhoA1 GLY 17 H -0.02 0.29 0.19 -0.55 8.43 8.34 3hhoA1 GLY 17 HA2 -0.05 0.11 0.20 -0.51 4.01 3.76 3hhoA1 GLY 17 HA3 -0.03 0.11 0.32 -0.51 4.01 3.91 3hhoA1 SER 18 H -0.00 0.09 -0.07 -0.55 8.46 7.93 3hhoA1 SER 18 HA 0.01 0.11 0.42 -0.75 4.49 4.28 3hhoA1 SER 18 HB2 0.01 0.06 -0.05 -0.04 3.95 3.92 3hhoA1 SER 18 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 3hhoA1 LEU 19 H -0.00 0.05 -0.27 -0.55 8.37 7.60 3hhoA1 LEU 19 HA 0.01 0.05 0.40 -0.75 4.35 4.06 3hhoA1 LEU 19 HB2 0.01 -0.04 0.11 -0.04 1.64 1.67 3hhoA1 LEU 19 HB3 -0.00 0.14 0.22 -0.04 1.64 1.96 3hhoA1 LEU 19 HG 0.01 0.02 -0.19 -0.04 1.64 1.43 3hhoA1 LEU 19 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 3hhoA1 LEU 19 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3hhoA1 LEU 20 H -0.04 0.55 0.05 -0.55 8.37 8.38 3hhoA1 LEU 20 HA -0.22 0.03 0.42 -0.75 4.35 3.82 3hhoA1 LEU 20 HB2 -0.13 0.01 0.05 -0.04 1.64 1.52 3hhoA1 LEU 20 HB3 -0.07 0.08 0.09 -0.04 1.64 1.71 3hhoA1 LEU 20 HG -0.09 -0.05 -0.30 -0.04 1.64 1.16 3hhoA1 LEU 20 HD13 -0.69 -0.00 -0.02 -0.04 0.93 0.18 3hhoA1 LEU 20 HD23 -0.18 0.03 -0.12 -0.04 0.89 0.58 3hhoA1 SER 21 H 0.00 0.68 -0.23 -0.55 8.46 8.36 3hhoA1 SER 21 HA 0.04 -0.04 0.34 -0.75 4.49 4.09 3hhoA1 SER 21 HB2 0.03 0.10 0.16 -0.04 3.95 4.20 3hhoA1 SER 21 HB3 0.05 -0.07 0.09 -0.04 3.93 3.96 3hhoA1 SER 22 H 0.00 0.62 -0.39 -0.55 8.46 8.14 3hhoA1 SER 22 HA 0.02 0.04 0.83 -0.75 4.49 4.63 3hhoA1 SER 22 HB2 0.01 -0.08 0.07 -0.04 3.95 3.91 3hhoA1 SER 22 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 3hhoA1 GLN 23 H 0.01 0.75 0.20 -0.55 8.47 8.89 3hhoA1 GLN 23 HA 0.10 0.01 0.55 -0.75 4.36 4.26 3hhoA1 GLN 23 HB2 -0.11 0.10 0.27 -0.04 2.15 2.37 3hhoA1 GLN 23 HB3 0.30 0.01 0.03 -0.04 2.02 2.33 3hhoA1 GLN 23 HG2 0.07 -0.07 0.03 -0.04 2.40 2.39 3hhoA1 GLN 23 HG3 0.03 -0.09 -0.09 -0.04 2.39 2.20 3hhoA1 GLN 23 HE21 0.14 0.13 0.01 -0.04 6.97 7.21 3hhoA1 GLN 23 HE22 0.09 -0.13 -0.00 -0.04 7.69 7.61 3hhoA1 PHE 24 H 0.05 0.78 0.02 -0.55 8.34 8.64 3hhoA1 PHE 24 HA 0.24 0.03 0.41 -0.75 4.62 4.55 3hhoA1 PHE 24 HB2 -0.28 0.02 0.06 -0.04 3.15 2.91 3hhoA1 PHE 24 HB3 -0.40 0.05 0.08 -0.04 3.06 2.75 3hhoA1 PHE 24 HD2 -0.19 0.06 -0.06 -0.04 7.28 7.04 3hhoA1 PHE 24 HE2 -0.12 -0.01 -0.14 -0.04 7.38 7.07 3hhoA1 PHE 24 HZ -0.07 -0.00 -0.05 -0.04 7.32 7.16 3hhoA1 ARG 25 H 0.05 0.41 -0.22 -0.55 8.46 8.14 3hhoA1 ARG 25 HA -0.23 -0.03 0.38 -0.75 4.34 3.70 3hhoA1 ARG 25 HB2 -0.00 0.10 0.30 -0.04 1.90 2.26 3hhoA1 ARG 25 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.71 3hhoA1 ARG 25 HG2 -0.02 -0.07 0.09 -0.04 1.67 1.63 3hhoA1 ARG 25 HG3 0.04 0.10 0.17 -0.04 1.67 1.94 3hhoA1 ARG 25 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 3hhoA1 ARG 25 HD3 0.01 -0.06 0.03 -0.04 3.22 3.17 3hhoA1 ALA 26 H -0.02 0.57 -0.21 -0.55 8.40 8.18 3hhoA1 ALA 26 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 3hhoA1 ALA 26 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3hhoA1 LEU 27 H -0.01 0.56 -0.05 -0.55 8.37 8.32 3hhoA1 LEU 27 HA 0.08 -0.02 0.43 -0.75 4.35 4.09 3hhoA1 LEU 27 HB2 0.14 0.24 0.20 -0.04 1.64 2.19 3hhoA1 LEU 27 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 3hhoA1 LEU 27 HG 0.16 -0.06 0.00 -0.04 1.64 1.70 3hhoA1 LEU 27 HD13 0.13 -0.00 0.03 -0.04 0.93 1.04 3hhoA1 LEU 27 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 3hhoA1 GLN 28 H -0.42 1.16 0.05 -0.55 8.47 8.71 3hhoA1 GLN 28 HA -0.25 -0.04 0.37 -0.75 4.36 3.69 3hhoA1 GLN 28 HB2 -1.27 0.02 -0.07 -0.04 2.15 0.79 3hhoA1 GLN 28 HB3 -0.35 0.15 0.13 -0.04 2.02 1.90 3hhoA1 GLN 28 HG2 -0.12 -0.04 -0.09 -0.04 2.40 2.11 3hhoA1 GLN 28 HG3 -0.43 -0.04 -0.02 -0.04 2.39 1.85 3hhoA1 GLN 28 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.00 3hhoA1 GLN 28 HE22 0.14 -0.01 -0.03 -0.04 7.69 7.74 3hhoA1 LYS 29 H -0.13 0.76 -0.11 -0.55 8.42 8.38 3hhoA1 LYS 29 HA -0.04 -0.08 0.36 -0.75 4.32 3.80 3hhoA1 LYS 29 HB2 -0.07 0.18 0.27 -0.04 1.87 2.21 3hhoA1 LYS 29 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.64 3hhoA1 LYS 29 HG2 -0.07 -0.02 0.06 -0.04 1.46 1.39 3hhoA1 LYS 29 HG3 -0.05 -0.05 0.00 -0.04 1.46 1.31 3hhoA1 LYS 29 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.58 3hhoA1 LYS 29 HD3 -0.07 -0.01 0.05 -0.04 1.68 1.61 3hhoA1 LYS 29 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 3hhoA1 LYS 29 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 3hhoA1 ARG 30 H -0.04 0.43 -0.25 -0.55 8.46 8.05 3hhoA1 ARG 30 HA -0.14 -0.02 0.35 -0.75 4.34 3.78 3hhoA1 ARG 30 HB2 -0.12 -0.02 0.12 -0.04 1.90 1.84 3hhoA1 ARG 30 HB3 -0.12 0.11 0.19 -0.04 1.80 1.94 3hhoA1 ARG 30 HG2 -0.79 0.01 -0.21 -0.04 1.67 0.65 3hhoA1 ARG 30 HG3 -0.29 -0.06 0.05 -0.04 1.67 1.32 3hhoA1 ARG 30 HD2 -0.13 -0.04 -0.00 -0.04 3.22 3.01 3hhoA1 ARG 30 HD3 -0.18 0.03 -0.01 -0.04 3.22 3.02 3hhoA1 PHE 31 H 0.15 0.52 -0.06 -0.55 8.34 8.40 3hhoA1 PHE 31 HA 0.37 0.14 0.65 -0.75 4.62 5.02 3hhoA1 PHE 31 HB2 0.00 0.10 0.02 -0.04 3.15 3.24 3hhoA1 PHE 31 HB3 0.00 -0.07 0.05 -0.04 3.06 3.00 3hhoA1 PHE 31 HD2 -0.01 0.06 0.00 -0.04 7.28 7.29 3hhoA1 PHE 31 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 3hhoA1 PHE 31 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 3hhoA1 HIS 32 H 0.21 0.33 -0.28 -0.55 8.41 8.13 3hhoA1 HIS 32 HA 0.09 0.05 0.46 -0.75 4.63 4.48 3hhoA1 HIS 32 HB2 0.01 0.19 0.10 -0.04 3.26 3.52 3hhoA1 HIS 32 HB3 0.02 0.03 0.08 -0.04 3.20 3.29 3hhoA1 HIS 32 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.95 3hhoA1 HIS 32 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 3hhoA1 PRO 33 HA 0.17 0.12 0.32 -0.51 4.44 4.53 3hhoA1 PRO 33 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 3hhoA1 PRO 33 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 3hhoA1 PRO 33 HG2 -0.23 0.01 0.09 -0.04 2.03 1.86 3hhoA1 PRO 33 HG3 -0.09 0.07 0.12 -0.04 2.03 2.08 3hhoA1 PRO 33 HD2 -0.99 0.06 0.22 -0.04 3.68 2.93 3hhoA1 PRO 33 HD3 -0.16 0.25 0.24 -0.04 3.65 3.94 3hhoA1 ASP 34 H 0.83 0.10 -0.52 -0.55 8.40 8.26 3hhoA1 ASP 34 HA 0.13 0.03 0.42 -0.75 4.63 4.46 3hhoA1 ASP 34 HB2 -0.01 0.09 -0.04 -0.04 2.71 2.71 3hhoA1 ASP 34 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 3hhoA1 ASN 35 H 0.19 0.78 -0.28 -0.55 8.53 8.67 3hhoA1 ASN 35 HA -0.18 0.07 0.60 -0.75 4.76 4.49 3hhoA1 ASN 35 HB2 -0.39 0.16 -0.00 -0.04 2.88 2.61 3hhoA1 ASN 35 HB3 -0.69 -0.06 0.15 -0.04 2.79 2.14 3hhoA1 ASN 35 HD21 -0.02 0.22 0.09 -0.04 7.03 7.28 3hhoA1 ASN 35 HD22 0.08 0.04 -0.21 -0.04 7.74 7.60 3hhoA1 PHE 36 H 0.19 0.32 -0.34 -0.55 8.34 7.95 3hhoA1 PHE 36 HA 0.01 0.15 0.80 -0.75 4.62 4.82 3hhoA1 PHE 36 HB2 0.03 0.08 -0.03 -0.04 3.15 3.18 3hhoA1 PHE 36 HB3 0.02 -0.09 0.04 -0.04 3.06 2.99 3hhoA1 PHE 36 HD2 0.03 -0.05 -0.16 -0.04 7.28 7.06 3hhoA1 PHE 36 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.26 3hhoA1 PHE 36 HZ -0.13 0.01 -0.02 -0.04 7.32 7.14 3hhoA1 ALA 37 H 0.07 0.23 -0.12 -0.55 8.40 8.03 3hhoA1 ALA 37 HA 0.09 0.11 0.28 -0.75 4.34 4.07 3hhoA1 ALA 37 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 3hhoA1 THR 38 H 0.03 0.08 -0.24 -0.55 8.28 7.60 3hhoA1 THR 38 HA 0.03 0.26 0.92 -0.75 4.39 4.84 3hhoA1 THR 38 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 3hhoA1 THR 38 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3hhoA1 ALA 39 H 0.08 0.50 -0.55 -0.55 8.40 7.89 3hhoA1 ALA 39 HA 0.05 0.05 0.65 -0.75 4.34 4.34 3hhoA1 ALA 39 HB3 0.14 0.01 0.09 -0.04 1.41 1.61 3hhoA1 SER 40 H 0.05 0.05 0.15 -0.55 8.46 8.17 3hhoA1 SER 40 HA 0.02 0.14 0.44 -0.75 4.49 4.34 3hhoA1 SER 40 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 3hhoA1 SER 40 HB3 0.02 0.10 0.17 -0.04 3.93 4.19 3hhoA1 GLU 41 H 0.01 0.14 0.19 -0.55 8.60 8.39 3hhoA1 GLU 41 HA 0.01 0.21 0.41 -0.75 4.29 4.17 3hhoA1 GLU 41 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 3hhoA1 GLU 41 HB3 0.00 -0.03 0.06 -0.04 1.99 1.99 3hhoA1 GLU 41 HG2 -0.00 -0.00 0.06 -0.04 2.34 2.36 3hhoA1 GLU 41 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 3hhoA1 ARG 42 H 0.01 0.04 -0.08 -0.55 8.46 7.87 3hhoA1 ARG 42 HA -0.01 0.11 0.44 -0.75 4.34 4.14 3hhoA1 ARG 42 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 3hhoA1 ARG 42 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 3hhoA1 ARG 42 HG2 -0.00 0.07 -0.23 -0.04 1.67 1.46 3hhoA1 ARG 42 HG3 -0.00 0.02 0.01 -0.04 1.67 1.65 3hhoA1 ARG 42 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 3hhoA1 ARG 42 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 3hhoA1 ASP 43 H 0.02 -0.05 -0.29 -0.55 8.40 7.53 3hhoA1 ASP 43 HA 0.00 0.11 0.50 -0.75 4.63 4.48 3hhoA1 ASP 43 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 3hhoA1 ASP 43 HB3 0.11 0.09 0.02 -0.04 2.70 2.87 3hhoA1 ARG 44 H 0.01 0.50 -0.21 -0.55 8.46 8.21 3hhoA1 ARG 44 HA -0.04 0.04 0.38 -0.75 4.34 3.97 3hhoA1 ARG 44 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 3hhoA1 ARG 44 HB3 0.00 -0.09 -0.03 -0.04 1.80 1.65 3hhoA1 ARG 44 HG2 0.10 0.05 0.00 -0.04 1.67 1.78 3hhoA1 ARG 44 HG3 0.07 0.08 -0.09 -0.04 1.67 1.68 3hhoA1 ARG 44 HD2 0.05 0.17 0.00 -0.04 3.22 3.40 3hhoA1 ARG 44 HD3 0.03 -0.12 -0.02 -0.04 3.22 3.07 3hhoA1 LEU 45 H -0.04 0.27 -0.53 -0.55 8.37 7.52 3hhoA1 LEU 45 HA -0.05 0.05 0.42 -0.75 4.35 4.02 3hhoA1 LEU 45 HB2 -0.02 0.15 0.18 -0.04 1.64 1.90 3hhoA1 LEU 45 HB3 -0.03 -0.06 0.13 -0.04 1.64 1.64 3hhoA1 LEU 45 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 3hhoA1 LEU 45 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3hhoA1 LEU 45 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 3hhoA1 ALA 47 HA -0.29 -0.07 0.30 -0.75 4.34 3.53 3hhoA1 ALA 47 HB3 -1.08 0.04 0.04 -0.04 1.41 0.37 3hhoA1 VAL 48 H -0.16 0.56 -0.39 -0.55 8.24 7.69 3hhoA1 VAL 48 HA -0.09 0.03 0.41 -0.75 4.13 3.72 3hhoA1 VAL 48 HB -0.07 0.10 0.14 -0.04 2.12 2.26 3hhoA1 VAL 48 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.90 3hhoA1 VAL 48 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.81 3hhoA1 GLN 49 H -0.10 0.44 0.15 -0.55 8.47 8.42 3hhoA1 GLN 49 HA -0.08 -0.01 0.47 -0.75 4.36 3.99 3hhoA1 GLN 49 HB2 -0.08 0.12 0.13 -0.04 2.15 2.28 3hhoA1 GLN 49 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.84 3hhoA1 GLN 49 HG2 -0.05 -0.07 0.06 -0.04 2.40 2.30 3hhoA1 GLN 49 HG3 -0.05 -0.02 0.09 -0.04 2.39 2.37 3hhoA1 GLN 49 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.87 3hhoA1 GLN 49 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 3hhoA1 GLN 50 H -0.18 0.25 -0.30 -0.55 8.47 7.69 3hhoA1 GLN 50 HA -0.26 0.00 0.47 -0.75 4.36 3.82 3hhoA1 GLN 50 HB2 -0.32 -0.03 0.09 -0.04 2.15 1.84 3hhoA1 GLN 50 HB3 -0.50 0.19 0.13 -0.04 2.02 1.80 3hhoA1 GLN 50 HG2 -1.81 0.02 -0.01 -0.04 2.40 0.56 3hhoA1 GLN 50 HG3 -1.25 -0.02 -0.07 -0.04 2.39 1.00 3hhoA1 GLN 50 HE21 -0.16 -0.01 -0.02 -0.04 6.97 6.73 3hhoA1 GLN 50 HE22 -0.22 0.02 -0.01 -0.04 7.69 7.44 3hhoA1 ALA 51 H -0.15 0.60 -0.09 -0.55 8.40 8.21 3hhoA1 ALA 51 HA -0.06 0.01 0.35 -0.75 4.34 3.89 3hhoA1 ALA 51 HB3 -0.03 0.07 0.12 -0.04 1.41 1.53 3hhoA1 ALA 52 H -0.08 0.61 -0.09 -0.55 8.40 8.29 3hhoA1 ALA 52 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 3hhoA1 ALA 52 HB3 -0.05 0.02 0.08 -0.04 1.41 1.43 3hhoA1 GLN 53 H -0.11 0.55 -0.10 -0.55 8.47 8.27 3hhoA1 GLN 53 HA -0.10 -0.01 0.45 -0.75 4.36 3.94 3hhoA1 GLN 53 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 3hhoA1 GLN 53 HB3 -0.15 0.13 0.15 -0.04 2.02 2.11 3hhoA1 GLN 53 HG2 -0.15 0.05 -0.27 -0.04 2.40 1.98 3hhoA1 GLN 53 HG3 -0.10 -0.11 -0.04 -0.04 2.39 2.09 3hhoA1 GLN 53 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 3hhoA1 GLN 53 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.66 3hhoA1 ILE 54 H -0.14 0.59 -0.26 -0.55 8.25 7.89 3hhoA1 ILE 54 HA -0.15 -0.01 0.34 -0.75 4.18 3.61 3hhoA1 ILE 54 HB -0.04 0.25 0.17 -0.04 1.89 2.23 3hhoA1 ILE 54 HG12 -0.16 -0.05 -0.01 -0.04 1.49 1.24 3hhoA1 ILE 54 HG13 -0.27 -0.02 0.04 -0.04 1.21 0.93 3hhoA1 ILE 54 HG23 0.17 -0.03 -0.21 -0.04 0.93 0.82 3hhoA1 ILE 54 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.41 3hhoA1 ASN 55 H 0.04 0.51 -0.15 -0.55 8.53 8.39 3hhoA1 ASN 55 HA 0.29 -0.00 0.43 -0.75 4.76 4.72 3hhoA1 ASN 55 HB2 0.05 0.11 0.13 -0.04 2.88 3.12 3hhoA1 ASN 55 HB3 0.10 -0.07 0.04 -0.04 2.79 2.82 3hhoA1 ASN 55 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.01 3hhoA1 ASN 55 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 3hhoA1 ASP 56 H -0.09 0.56 -0.16 -0.55 8.40 8.17 3hhoA1 ASP 56 HA -0.13 0.00 0.51 -0.75 4.63 4.26 3hhoA1 ASP 56 HB2 -0.16 0.13 0.18 -0.04 2.71 2.82 3hhoA1 ASP 56 HB3 -0.21 -0.05 -0.06 -0.04 2.70 2.35 3hhoA1 ALA 57 H -0.43 0.79 -0.05 -0.55 8.40 8.17 3hhoA1 ALA 57 HA -1.82 -0.04 0.42 -0.75 4.34 2.15 3hhoA1 ALA 57 HB3 -0.37 0.04 0.08 -0.04 1.41 1.12 3hhoA1 TYR 58 H 0.12 0.63 -0.14 -0.55 8.29 8.35 3hhoA1 TYR 58 HA -0.12 -0.00 0.39 -0.75 4.56 4.07 3hhoA1 TYR 58 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 3hhoA1 TYR 58 HB3 -0.35 0.14 0.18 -0.04 2.98 2.91 3hhoA1 TYR 58 HD2 -0.56 0.03 -0.04 -0.04 7.15 6.54 3hhoA1 TYR 58 HE2 -0.31 -0.02 -0.08 -0.04 6.85 6.40 3hhoA1 GLN 59 H -0.16 0.66 -0.07 -0.55 8.47 8.35 3hhoA1 GLN 59 HA -0.48 -0.01 0.44 -0.75 4.36 3.55 3hhoA1 GLN 59 HB2 -0.13 0.07 0.10 -0.04 2.15 2.15 3hhoA1 GLN 59 HB3 -0.15 -0.07 0.07 -0.04 2.02 1.84 3hhoA1 GLN 59 HG2 -0.07 0.16 0.11 -0.04 2.40 2.56 3hhoA1 GLN 59 HG3 -0.06 -0.04 0.00 -0.04 2.39 2.25 3hhoA1 GLN 59 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.89 3hhoA1 GLN 59 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 3hhoA1 THR 60 H -0.22 0.49 -0.41 -0.55 8.28 7.58 3hhoA1 THR 60 HA -0.09 0.02 0.60 -0.75 4.39 4.17 3hhoA1 THR 60 HB -0.10 0.11 0.14 -0.04 4.32 4.44 3hhoA1 THR 60 HG23 -0.12 -0.03 -0.15 -0.04 1.22 0.87 3hhoA1 LEU 61 H -0.21 0.44 -0.14 -0.55 8.37 7.91 3hhoA1 LEU 61 HA -0.17 0.08 0.57 -0.75 4.35 4.08 3hhoA1 LEU 61 HB2 -0.19 0.03 0.00 -0.04 1.64 1.43 3hhoA1 LEU 61 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.35 3hhoA1 LEU 61 HG -0.10 0.41 0.01 -0.04 1.64 1.92 3hhoA1 LEU 61 HD13 -0.14 -0.04 -0.24 -0.04 0.93 0.47 3hhoA1 LEU 61 HD23 -0.53 -0.07 -0.18 -0.04 0.89 0.08 3hhoA1 LYS 62 H -0.36 0.49 -0.07 -0.55 8.42 7.93 3hhoA1 LYS 62 HA -0.23 0.01 0.33 -0.75 4.32 3.67 3hhoA1 LYS 62 HB2 -0.34 -0.08 0.05 -0.04 1.87 1.46 3hhoA1 LYS 62 HB3 -0.77 0.09 0.09 -0.04 1.79 1.16 3hhoA1 LYS 62 HG2 -0.56 0.05 0.09 -0.04 1.46 1.00 3hhoA1 LYS 62 HG3 -0.28 -0.01 -0.11 -0.04 1.46 1.02 3hhoA1 LYS 62 HD2 -0.23 -0.04 -0.07 -0.04 1.69 1.31 3hhoA1 LYS 62 HD3 -0.56 -0.02 -0.04 -0.04 1.68 1.01 3hhoA1 LYS 62 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.73 3hhoA1 LYS 62 HE3 -0.41 -0.00 -0.03 -0.04 2.99 2.51 3hhoA1 ASP 63 H -0.17 0.24 -0.26 -0.55 8.40 7.66 3hhoA1 ASP 63 HA -0.07 0.19 0.77 -0.75 4.63 4.77 3hhoA1 ASP 63 HB2 -0.08 0.06 0.08 -0.04 2.71 2.73 3hhoA1 ASP 63 HB3 -0.06 0.04 0.14 -0.04 2.70 2.78 3hhoA1 PRO 64 HA -0.01 0.15 0.31 -0.51 4.44 4.38 3hhoA1 PRO 64 HB2 0.20 -0.00 0.02 -0.04 2.28 2.45 3hhoA1 PRO 64 HB3 0.21 0.04 0.08 -0.04 2.02 2.31 3hhoA1 PRO 64 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 3hhoA1 PRO 64 HG3 -0.05 0.13 0.12 -0.04 2.03 2.19 3hhoA1 PRO 64 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 3hhoA1 PRO 64 HD3 -0.04 0.32 0.39 -0.04 3.65 4.28 3hhoA1 LEU 65 H 0.07 0.13 -0.18 -0.55 8.37 7.85 3hhoA1 LEU 65 HA 0.12 0.09 0.50 -0.75 4.35 4.30 3hhoA1 LEU 65 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 3hhoA1 LEU 65 HB3 0.05 0.06 -0.09 -0.04 1.64 1.63 3hhoA1 LEU 65 HG 0.08 -0.03 -0.03 -0.04 1.64 1.62 3hhoA1 LEU 65 HD13 0.04 0.01 -0.16 -0.04 0.93 0.79 3hhoA1 LEU 65 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 3hhoA1 ARG 66 H 0.03 0.08 -0.22 -0.55 8.46 7.79 3hhoA1 ARG 66 HA 0.05 0.01 0.48 -0.75 4.34 4.13 3hhoA1 ARG 66 HB2 -0.03 0.27 0.19 -0.04 1.90 2.28 3hhoA1 ARG 66 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 3hhoA1 ARG 66 HG2 0.01 -0.06 0.00 -0.04 1.67 1.58 3hhoA1 ARG 66 HG3 -0.02 -0.09 0.07 -0.04 1.67 1.59 3hhoA1 ARG 66 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.13 3hhoA1 ARG 66 HD3 -0.05 0.17 0.06 -0.04 3.22 3.35 3hhoA1 ARG 67 H 0.04 0.70 -0.04 -0.55 8.46 8.61 3hhoA1 ARG 67 HA 0.08 0.01 0.37 -0.75 4.34 4.04 3hhoA1 ARG 67 HB2 -0.03 0.23 0.02 -0.04 1.90 2.08 3hhoA1 ARG 67 HB3 0.10 -0.02 0.09 -0.04 1.80 1.94 3hhoA1 ARG 67 HG2 0.26 -0.13 -0.08 -0.04 1.67 1.67 3hhoA1 ARG 67 HG3 -0.04 -0.06 0.04 -0.04 1.67 1.58 3hhoA1 ARG 67 HD2 -0.12 -0.07 0.03 -0.04 3.22 3.02 3hhoA1 ARG 67 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.22 3hhoA1 ALA 68 H 0.23 0.65 -0.15 -0.55 8.40 8.58 3hhoA1 ALA 68 HA 0.29 -0.05 0.33 -0.75 4.34 4.15 3hhoA1 ALA 68 HB3 0.20 0.02 0.08 -0.04 1.41 1.67 3hhoA1 GLU 69 H 0.13 0.49 -0.28 -0.55 8.60 8.39 3hhoA1 GLU 69 HA 0.08 -0.01 0.47 -0.75 4.29 4.08 3hhoA1 GLU 69 HB2 0.07 0.06 0.13 -0.04 2.09 2.32 3hhoA1 GLU 69 HB3 0.09 0.08 0.13 -0.04 1.99 2.25 3hhoA1 GLU 69 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 3hhoA1 GLU 69 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 3hhoA1 TYR 70 H 0.22 0.68 -0.03 -0.55 8.29 8.61 3hhoA1 TYR 70 HA -0.02 -0.03 0.41 -0.75 4.56 4.17 3hhoA1 TYR 70 HB2 0.01 0.09 0.11 -0.04 3.06 3.24 3hhoA1 TYR 70 HB3 0.07 0.15 0.17 -0.04 2.98 3.33 3hhoA1 TYR 70 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 3hhoA1 TYR 70 HE2 -0.30 -0.05 -0.02 -0.04 6.85 6.44 3hhoA1 LEU 71 H 0.27 0.65 -0.11 -0.55 8.37 8.64 3hhoA1 LEU 71 HA -0.00 -0.05 0.35 -0.75 4.35 3.89 3hhoA1 LEU 71 HB2 0.20 0.19 0.07 -0.04 1.64 2.07 3hhoA1 LEU 71 HB3 0.13 -0.06 -0.05 -0.04 1.64 1.62 3hhoA1 LEU 71 HG 0.46 0.19 -0.05 -0.04 1.64 2.20 3hhoA1 LEU 71 HD13 0.36 -0.02 -0.24 -0.04 0.93 0.99 3hhoA1 LEU 71 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.81 3hhoA1 LEU 72 H 0.02 0.46 -0.29 -0.55 8.37 8.01 3hhoA1 LEU 72 HA -0.30 -0.03 0.49 -0.75 4.35 3.76 3hhoA1 LEU 72 HB2 -0.01 0.22 0.22 -0.04 1.64 2.02 3hhoA1 LEU 72 HB3 -0.06 -0.09 -0.07 -0.04 1.64 1.38 3hhoA1 LEU 72 HG 0.10 0.24 0.01 -0.04 1.64 1.95 3hhoA1 LEU 72 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.86 3hhoA1 LEU 72 HD23 0.17 -0.05 -0.05 -0.04 0.89 0.91 3hhoA1 SER 73 H -0.10 0.60 0.08 -0.55 8.46 8.49 3hhoA1 SER 73 HA -0.13 0.18 0.52 -0.75 4.49 4.31 3hhoA1 SER 73 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.81 3hhoA1 SER 73 HB3 -0.06 0.03 0.15 -0.04 3.93 4.01 3hhoA1 LEU 74 H -0.27 0.47 -0.34 -0.55 8.37 7.67 3hhoA1 LEU 74 HA -0.24 0.04 0.53 -0.75 4.35 3.92 3hhoA1 LEU 74 HB2 -0.26 0.21 0.09 -0.04 1.64 1.65 3hhoA1 LEU 74 HB3 -0.21 -0.06 0.03 -0.04 1.64 1.36 3hhoA1 LEU 74 HG -0.65 0.17 -0.14 -0.04 1.64 0.99 3hhoA1 LEU 74 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 3hhoA1 LEU 74 HD23 -0.50 -0.03 -0.03 -0.04 0.89 0.29 3hhoA1 GLN 75 H -0.35 0.42 -0.26 -0.55 8.47 7.74 3hhoA1 GLN 75 HA -0.25 0.08 0.72 -0.75 4.36 4.15 3hhoA1 GLN 75 HB2 -0.60 0.16 0.12 -0.04 2.15 1.79 3hhoA1 GLN 75 HB3 -0.49 -0.08 0.13 -0.04 2.02 1.55 3hhoA1 GLN 75 HG2 -0.71 0.12 0.05 -0.04 2.40 1.82 3hhoA1 GLN 75 HG3 -1.84 -0.08 0.06 -0.04 2.39 0.49 3hhoA1 GLN 75 HE21 -0.06 -0.04 0.00 -0.04 6.97 6.83 3hhoA1 GLN 75 HE22 -0.31 0.02 -0.03 -0.04 7.69 7.34 3hhoA1 GLY 76 H -0.20 0.24 -0.82 -0.55 8.43 7.10 3hhoA1 GLY 76 HA2 -0.11 0.13 0.33 -0.51 4.01 3.85 3hhoA1 GLY 76 HA3 -0.11 0.01 0.55 -0.51 4.01 3.95 3hhoA1 ILE 77 H -0.19 0.48 0.05 -0.55 8.25 8.04 3hhoA1 ILE 77 HA -0.08 0.13 0.71 -0.75 4.18 4.19 3hhoA1 ILE 77 HB -0.13 -0.09 -0.18 -0.04 1.89 1.45 3hhoA1 ILE 77 HG12 -0.33 0.05 -0.12 -0.04 1.49 1.04 3hhoA1 ILE 77 HG13 -0.38 -0.08 0.02 -0.04 1.21 0.72 3hhoA1 ILE 77 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3hhoA1 ILE 77 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.64 3hhoA1 GLU 78 H -0.03 0.25 0.04 -0.55 8.60 8.32 3hhoA1 GLU 78 HA -0.02 0.15 0.40 -0.75 4.29 4.06 3hhoA1 GLU 78 HB2 -0.03 0.01 -0.23 -0.04 2.09 1.80 3hhoA1 GLU 78 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 3hhoA1 GLU 78 HG2 -0.05 0.15 -0.30 -0.04 2.34 2.11 3hhoA1 GLU 78 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.13 3hhoA1 ASN 80 HA 0.01 -0.02 0.05 -0.75 4.76 4.05 3hhoA1 ASN 80 HB2 0.01 -0.02 0.08 -0.04 2.88 2.92 3hhoA1 ASN 80 HB3 0.02 0.05 0.05 -0.04 2.79 2.86 3hhoA1 ASN 80 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 3hhoA1 ASN 80 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3hhoA1 THR 85 HA 0.05 -0.05 0.20 -0.75 4.39 3.83 3hhoA1 THR 85 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 3hhoA1 THR 85 HG23 0.03 0.02 -0.81 -0.04 1.22 0.41 3hhoA1 LEU 86 H 0.09 0.14 0.13 -0.55 8.37 8.18 3hhoA1 LEU 86 HA 0.01 0.13 0.86 -0.75 4.35 4.60 3hhoA1 LEU 86 HB2 0.08 0.03 0.13 -0.04 1.64 1.85 3hhoA1 LEU 86 HB3 -0.00 -0.13 -0.06 -0.04 1.64 1.40 3hhoA1 LEU 86 HG 0.10 0.07 -0.03 -0.04 1.64 1.75 3hhoA1 LEU 86 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.55 3hhoA1 LEU 86 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.78 3hhoA1 GLN 87 H -0.01 0.19 0.02 -0.55 8.47 8.12 3hhoA1 GLN 87 HA 0.01 0.22 0.80 -0.75 4.36 4.64 3hhoA1 GLN 87 HB2 0.00 -0.02 0.22 -0.04 2.15 2.32 3hhoA1 GLN 87 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 3hhoA1 GLN 87 HG2 0.01 0.08 -0.24 -0.04 2.40 2.21 3hhoA1 GLN 87 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 3hhoA1 GLN 87 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3hhoA1 GLN 87 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 3hhoA1 ASP 88 H -0.00 0.13 -0.30 -0.55 8.40 7.67 3hhoA1 ASP 88 HA 0.01 0.21 0.80 -0.75 4.63 4.90 3hhoA1 ASP 88 HB2 -0.05 -0.02 0.04 -0.04 2.71 2.65 3hhoA1 ASP 88 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.80 3hhoA1 PRO 89 HA 0.02 0.05 0.15 -0.51 4.44 4.15 3hhoA1 PRO 89 HB2 0.02 0.04 0.08 -0.04 2.28 2.38 3hhoA1 PRO 89 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 3hhoA1 PRO 89 HG2 0.01 0.03 0.01 -0.04 2.03 2.05 3hhoA1 PRO 89 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3hhoA1 PRO 89 HD2 0.02 0.13 0.02 -0.04 3.68 3.80 3hhoA1 PRO 89 HD3 0.01 0.20 -0.68 -0.04 3.65 3.14 3hhoA1 PHE 91 HA -0.04 -0.06 0.34 -0.75 4.62 4.10 3hhoA1 PHE 91 HB2 -0.06 -0.07 0.11 -0.04 3.15 3.09 3hhoA1 PHE 91 HB3 -0.13 0.08 0.09 -0.04 3.06 3.06 3hhoA1 PHE 91 HD2 -0.22 -0.00 -0.10 -0.04 7.28 6.91 3hhoA1 PHE 91 HE2 -0.46 0.01 -0.02 -0.04 7.38 6.86 3hhoA1 PHE 91 HZ -0.22 0.04 0.03 -0.04 7.32 7.13 3hhoA1 LEU 92 H 0.04 0.47 -0.58 -0.55 8.37 7.76 3hhoA1 LEU 92 HA -0.21 -0.05 0.30 -0.75 4.35 3.64 3hhoA1 LEU 92 HB2 -0.00 0.14 0.12 -0.04 1.64 1.85 3hhoA1 LEU 92 HB3 0.01 -0.07 0.10 -0.04 1.64 1.64 3hhoA1 LEU 92 HG 0.02 0.24 -0.28 -0.04 1.64 1.59 3hhoA1 LEU 92 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 3hhoA1 LEU 92 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 3hhoA1 GLU 94 HA -0.05 -0.10 0.34 -0.75 4.29 3.73 3hhoA1 GLU 94 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 3hhoA1 GLU 94 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.77 3hhoA1 GLU 94 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 3hhoA1 GLU 94 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 3hhoA1 GLN 95 H -0.31 0.63 -1.03 -0.55 8.47 7.21 3hhoA1 GLN 95 HA -0.12 -0.04 0.48 -0.75 4.36 3.92 3hhoA1 GLN 95 HB2 -0.24 0.24 0.21 -0.04 2.15 2.31 3hhoA1 GLN 95 HB3 0.03 -0.12 0.16 -0.04 2.02 2.04 3hhoA1 GLN 95 HG2 -1.05 0.12 -0.04 -0.04 2.40 1.39 3hhoA1 GLN 95 HG3 -0.75 -0.06 -0.02 -0.04 2.39 1.52 3hhoA1 GLN 95 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3hhoA1 GLN 95 HE22 -0.33 0.03 -0.06 -0.04 7.69 7.29 3hhoA1 GLU 97 HA 0.01 -0.10 0.32 -0.75 4.29 3.77 3hhoA1 GLU 97 HB2 -0.01 0.15 0.11 -0.04 2.09 2.30 3hhoA1 GLU 97 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.89 3hhoA1 GLU 97 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 3hhoA1 GLU 97 HG3 -0.01 0.06 0.06 -0.04 2.34 2.40 3hhoA1 LEU 98 H 0.02 0.81 -0.51 -0.55 8.37 8.14 3hhoA1 LEU 98 HA 0.21 -0.03 0.43 -0.75 4.35 4.20 3hhoA1 LEU 98 HB2 0.05 0.16 0.18 -0.04 1.64 1.99 3hhoA1 LEU 98 HB3 0.23 -0.08 -0.03 -0.04 1.64 1.72 3hhoA1 LEU 98 HG 0.00 0.06 0.02 -0.04 1.64 1.67 3hhoA1 LEU 98 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 3hhoA1 LEU 98 HD23 -0.10 -0.03 -0.00 -0.04 0.89 0.72 3hhoA1 ARG 99 H 0.05 0.59 0.32 -0.55 8.46 8.87 3hhoA1 ARG 99 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3hhoA1 ARG 99 HB2 0.04 0.25 0.17 -0.04 1.90 2.32 3hhoA1 ARG 99 HB3 0.02 -0.09 0.07 -0.04 1.80 1.75 3hhoA1 ARG 99 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 3hhoA1 ARG 99 HG3 -0.01 -0.04 -0.15 -0.04 1.67 1.43 3hhoA1 ARG 99 HD2 0.01 -0.02 0.10 -0.04 3.22 3.27 3hhoA1 ARG 99 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 3hhoA1 GLU 100 H 0.01 0.19 -0.10 -0.55 8.60 8.15 3hhoA1 GLU 100 HA -0.02 0.01 0.42 -0.75 4.29 3.94 3hhoA1 GLU 100 HB2 0.01 0.16 0.15 -0.04 2.09 2.38 3hhoA1 GLU 100 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 3hhoA1 GLU 100 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 3hhoA1 GLU 100 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 3hhoA1 GLU 101 H 0.03 0.71 -0.17 -0.55 8.60 8.62 3hhoA1 GLU 101 HA -0.01 -0.03 0.33 -0.75 4.29 3.83 3hhoA1 GLU 101 HB2 0.10 0.05 0.09 -0.04 2.09 2.29 3hhoA1 GLU 101 HB3 0.27 0.14 0.11 -0.04 1.99 2.46 3hhoA1 GLU 101 HG2 0.21 -0.03 -0.08 -0.04 2.34 2.41 3hhoA1 GLU 101 HG3 0.09 -0.06 0.06 -0.04 2.34 2.39 3hhoA1 LEU 102 H -0.18 0.50 -0.36 -0.55 8.37 7.79 3hhoA1 LEU 102 HA -0.79 -0.01 0.64 -0.75 4.35 3.44 3hhoA1 LEU 102 HB2 -0.58 0.09 0.15 -0.04 1.64 1.26 3hhoA1 LEU 102 HB3 -0.21 0.13 0.18 -0.04 1.64 1.69 3hhoA1 LEU 102 HG -0.23 -0.04 -0.13 -0.04 1.64 1.20 3hhoA1 LEU 102 HD13 -0.64 -0.02 0.05 -0.04 0.93 0.27 3hhoA1 LEU 102 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 3hhoA1 GLU 103 H -0.12 0.59 0.03 -0.55 8.60 8.56 3hhoA1 GLU 103 HA -0.08 -0.01 0.37 -0.75 4.29 3.82 3hhoA1 GLU 103 HB2 -0.05 0.15 0.17 -0.04 2.09 2.32 3hhoA1 GLU 103 HB3 -0.04 -0.07 0.11 -0.04 1.99 1.95 3hhoA1 GLU 103 HG2 -0.05 0.11 -0.02 -0.04 2.34 2.34 3hhoA1 GLU 103 HG3 -0.03 -0.06 0.00 -0.04 2.34 2.21 3hhoA1 SER 104 H -0.11 0.18 -0.94 -0.55 8.46 7.05 3hhoA1 SER 104 HA -0.04 0.09 0.69 -0.75 4.49 4.48 3hhoA1 SER 104 HB2 -0.04 0.14 0.04 -0.04 3.95 4.04 3hhoA1 SER 104 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.76 3hhoA1 VAL 105 H -0.12 0.35 -0.04 -0.55 8.24 7.88 3hhoA1 VAL 105 HA -0.04 -0.05 0.26 -0.75 4.13 3.54 3hhoA1 VAL 105 HB -0.13 0.19 0.09 -0.04 2.12 2.22 3hhoA1 VAL 105 HG13 -0.04 -0.04 -0.14 -0.04 0.97 0.71 3hhoA1 VAL 105 HG23 -0.15 0.02 -0.00 -0.04 0.95 0.78 3hhoA1 THR 106 H -0.06 0.12 -0.79 -0.55 8.28 7.00 3hhoA1 THR 106 HA -0.03 -0.05 0.36 -0.75 4.39 3.92 3hhoA1 THR 106 HB -0.04 -0.02 0.01 -0.04 4.32 4.23 3hhoA1 THR 106 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 3hhoA1 ALA 107 H -0.03 0.25 0.01 -0.55 8.40 8.09 3hhoA1 ALA 107 HA -0.01 0.06 0.65 -0.75 4.34 4.29 3hhoA1 ALA 107 HB3 -0.01 -0.03 0.17 -0.04 1.41 1.49 3hhoA1 CYS 108 H -0.01 0.52 0.05 -0.55 8.50 8.51 3hhoA1 CYS 108 HA -0.00 0.09 0.74 -0.75 4.58 4.66 3hhoA1 CYS 108 HB2 -0.01 0.21 -0.18 -0.04 2.97 2.95 3hhoA1 CYS 108 HB3 0.00 -0.22 -0.12 -0.04 2.97 2.58 3hhoA1 ALA 109 H 0.00 0.10 0.06 -0.55 8.40 8.02 3hhoA1 ALA 109 HA 0.00 0.09 0.49 -0.75 4.34 4.16 3hhoA1 ALA 109 HB3 0.00 -0.02 0.13 -0.04 1.41 1.48 3hhoA1 ASP 110 H 0.00 0.09 -0.04 -0.55 8.40 7.91 3hhoA1 ASP 110 HA 0.00 0.32 0.93 -0.75 4.63 5.12 3hhoA1 ASP 110 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 3hhoA1 ASP 110 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 3hhoA1 PRO 111 HA -0.01 0.24 0.50 -0.51 4.44 4.66 3hhoA1 PRO 111 HB2 -0.01 -0.13 0.14 -0.04 2.28 2.24 3hhoA1 PRO 111 HB3 -0.01 0.11 0.03 -0.04 2.02 2.10 3hhoA1 PRO 111 HG2 -0.01 0.02 0.18 -0.04 2.03 2.18 3hhoA1 PRO 111 HG3 -0.01 0.33 0.23 -0.04 2.03 2.54 3hhoA1 PRO 111 HD2 -0.00 0.02 0.24 -0.04 3.68 3.90 3hhoA1 PRO 111 HD3 -0.00 0.56 -0.33 -0.04 3.65 3.84 3hhoA1 GLU 112 H -0.00 0.25 -0.06 -0.55 8.60 8.25 3hhoA1 GLU 112 HA 0.00 0.06 0.32 -0.75 4.29 3.92 3hhoA1 GLU 112 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.02 3hhoA1 GLU 112 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 3hhoA1 GLU 112 HG2 0.00 0.06 0.02 -0.04 2.34 2.37 3hhoA1 GLU 112 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.39 3hhoA1 ALA 113 H 0.01 0.19 -0.84 -0.55 8.40 7.21 3hhoA1 ALA 113 HA 0.02 0.09 0.64 -0.75 4.34 4.33 3hhoA1 ALA 113 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 3hhoA1 ALA 114 H 0.01 0.58 0.22 -0.55 8.40 8.67 3hhoA1 ALA 114 HA 0.05 0.02 0.52 -0.75 4.34 4.17 3hhoA1 ALA 114 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 3hhoA1 LEU 115 H 0.02 0.69 -0.04 -0.55 8.37 8.50 3hhoA1 LEU 115 HA 0.04 0.06 0.45 -0.75 4.35 4.14 3hhoA1 LEU 115 HB2 -0.00 0.05 -0.02 -0.04 1.64 1.62 3hhoA1 LEU 115 HB3 0.02 0.03 0.04 -0.04 1.64 1.68 3hhoA1 LEU 115 HG 0.04 -0.07 -0.14 -0.04 1.64 1.43 3hhoA1 LEU 115 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.86 3hhoA1 LEU 115 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3hhoA1 VAL 116 H 0.04 0.36 -0.20 -0.55 8.24 7.89 3hhoA1 VAL 116 HA 0.05 -0.01 0.33 -0.75 4.13 3.74 3hhoA1 VAL 116 HB 0.03 0.11 0.17 -0.04 2.12 2.38 3hhoA1 VAL 116 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3hhoA1 VAL 116 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 3hhoA1 ALA 117 H 0.06 0.42 -0.39 -0.55 8.40 7.94 3hhoA1 ALA 117 HA 0.03 -0.00 0.54 -0.75 4.34 4.15 3hhoA1 ALA 117 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 3hhoA1 PHE 118 H 0.20 0.64 -0.01 -0.55 8.34 8.62 3hhoA1 PHE 118 HA 0.00 -0.03 0.37 -0.75 4.62 4.22 3hhoA1 PHE 118 HB2 0.00 0.10 0.18 -0.04 3.15 3.39 3hhoA1 PHE 118 HB3 0.00 0.03 0.21 -0.04 3.06 3.26 3hhoA1 PHE 118 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.10 3hhoA1 PHE 118 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.27 3hhoA1 PHE 118 HZ 0.00 0.05 -0.00 -0.04 7.32 7.33 3hhoA1 ASP 119 H 0.19 1.02 0.03 -0.55 8.40 9.10 3hhoA1 ASP 119 HA 0.12 -0.02 0.42 -0.75 4.63 4.40 3hhoA1 ASP 119 HB2 0.08 0.08 0.02 -0.04 2.71 2.86 3hhoA1 ASP 119 HB3 0.05 0.07 0.17 -0.04 2.70 2.94 3hhoA1 THR 120 H 0.02 0.51 -0.09 -0.55 8.28 8.16 3hhoA1 THR 120 HA -0.01 -0.05 0.24 -0.75 4.39 3.81 3hhoA1 THR 120 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3hhoA1 THR 120 HG23 0.01 0.17 0.22 -0.04 1.22 1.57 3hhoA1 LYS 121 H -0.10 0.41 -0.34 -0.55 8.42 7.83 3hhoA1 LYS 121 HA -0.10 0.00 0.57 -0.75 4.32 4.03 3hhoA1 LYS 121 HB2 -0.13 -0.07 0.09 -0.04 1.87 1.73 3hhoA1 LYS 121 HB3 -0.12 0.04 0.11 -0.04 1.79 1.77 3hhoA1 LYS 121 HG2 -0.45 0.11 0.14 -0.04 1.46 1.21 3hhoA1 LYS 121 HG3 -0.38 0.06 -0.23 -0.04 1.46 0.87 3hhoA1 LYS 121 HD2 -0.24 -0.01 -0.07 -0.04 1.69 1.33 3hhoA1 LYS 121 HD3 -0.15 -0.05 -0.01 -0.04 1.68 1.42 3hhoA1 LYS 121 HE2 -0.25 0.00 -0.01 -0.04 2.99 2.68 3hhoA1 LYS 121 HE3 -0.56 0.01 -0.01 -0.04 2.99 2.39 3hhoA1 VAL 122 H -0.19 0.57 0.11 -0.55 8.24 8.18 3hhoA1 VAL 122 HA -0.09 0.04 0.64 -0.75 4.13 3.97 3hhoA1 VAL 122 HB -0.03 0.12 0.20 -0.04 2.12 2.36 3hhoA1 VAL 122 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 3hhoA1 VAL 122 HG23 -0.24 0.00 0.03 -0.04 0.95 0.70 3hhoA1 THR 123 H -0.04 0.45 -0.12 -0.55 8.28 8.02 3hhoA1 THR 123 HA 0.00 0.04 0.48 -0.75 4.39 4.16 3hhoA1 THR 123 HB -0.02 0.06 0.06 -0.04 4.32 4.38 3hhoA1 THR 123 HG23 0.00 -0.03 -0.12 -0.04 1.22 1.03 3hhoA1 ALA 124 H -0.08 0.65 -0.07 -0.55 8.40 8.35 3hhoA1 ALA 124 HA -0.16 -0.04 0.34 -0.75 4.34 3.73 3hhoA1 ALA 124 HB3 -0.18 0.04 0.18 -0.04 1.41 1.41 3hhoA1 GLN 126 HA 0.18 -0.13 0.37 -0.75 4.36 4.02 3hhoA1 GLN 126 HB2 0.05 0.25 0.20 -0.04 2.15 2.62 3hhoA1 GLN 126 HB3 0.04 0.08 0.04 -0.04 2.02 2.14 3hhoA1 GLN 126 HG2 0.07 -0.06 -0.07 -0.04 2.40 2.30 3hhoA1 GLN 126 HG3 0.10 -0.08 0.06 -0.04 2.39 2.43 3hhoA1 GLN 126 HE21 0.05 0.02 -0.05 -0.04 6.97 6.95 3hhoA1 GLN 126 HE22 0.06 -0.05 -0.03 -0.04 7.69 7.64 3hhoA1 ARG 127 H -0.03 0.69 -1.42 -0.55 8.46 7.15 3hhoA1 ARG 127 HA 0.06 -0.08 0.35 -0.75 4.34 3.92 3hhoA1 ARG 127 HB2 -0.02 0.24 0.16 -0.04 1.90 2.23 3hhoA1 ARG 127 HB3 -0.05 0.14 0.19 -0.04 1.80 2.04 3hhoA1 ARG 127 HG2 0.09 -0.06 0.02 -0.04 1.67 1.68 3hhoA1 ARG 127 HG3 0.06 -0.08 0.10 -0.04 1.67 1.71 3hhoA1 ARG 127 HD2 0.04 -0.06 0.01 -0.04 3.22 3.17 3hhoA1 ARG 127 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 3hhoA1 HIS 128 H -0.06 0.45 0.16 -0.55 8.41 8.42 3hhoA1 HIS 128 HA -0.05 0.05 0.50 -0.75 4.63 4.38 3hhoA1 HIS 128 HB2 -0.20 0.04 0.03 -0.04 3.26 3.09 3hhoA1 HIS 128 HB3 -0.17 -0.04 -0.02 -0.04 3.20 2.92 3hhoA1 HIS 128 HD2 -0.03 -0.06 -0.13 -0.04 6.97 6.70 3hhoA1 HIS 128 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.65 3hhoA1 TYR 129 H 0.10 0.24 -0.08 -0.55 8.29 7.99 3hhoA1 TYR 129 HA 0.01 0.03 0.47 -0.75 4.56 4.33 3hhoA1 TYR 129 HB2 0.04 0.12 0.13 -0.04 3.06 3.31 3hhoA1 TYR 129 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 3hhoA1 TYR 129 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 3hhoA1 TYR 129 HE2 0.04 0.03 -0.02 -0.04 6.85 6.85 3hhoA1 LEU 130 H 0.15 0.63 -0.22 -0.55 8.37 8.38 3hhoA1 LEU 130 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 3hhoA1 LEU 130 HB2 0.10 0.19 0.20 -0.04 1.64 2.09 3hhoA1 LEU 130 HB3 0.11 -0.06 -0.02 -0.04 1.64 1.64 3hhoA1 LEU 130 HG 0.12 0.16 0.03 -0.04 1.64 1.90 3hhoA1 LEU 130 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 3hhoA1 LEU 130 HD23 0.16 -0.03 -0.01 -0.04 0.89 0.97 3hhoA1 ALA 131 H 0.06 0.69 0.09 -0.55 8.40 8.70 3hhoA1 ALA 131 HA -0.00 -0.03 0.43 -0.75 4.34 3.98 3hhoA1 ALA 131 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 3hhoA1 GLN 132 H 0.00 0.48 -0.49 -0.55 8.47 7.92 3hhoA1 GLN 132 HA -0.05 -0.01 0.48 -0.75 4.36 4.02 3hhoA1 GLN 132 HB2 0.03 0.09 0.20 -0.04 2.15 2.42 3hhoA1 GLN 132 HB3 -0.02 -0.08 0.00 -0.04 2.02 1.88 3hhoA1 GLN 132 HG2 -0.07 -0.09 0.01 -0.04 2.40 2.21 3hhoA1 GLN 132 HG3 -0.06 0.28 0.08 -0.04 2.39 2.65 3hhoA1 GLN 132 HE21 -0.19 -0.02 -0.08 -0.04 6.97 6.65 3hhoA1 GLN 132 HE22 -0.15 -0.01 -0.06 -0.04 7.69 7.43 3hhoA1 LEU 133 H -0.02 0.87 0.09 -0.55 8.37 8.76 3hhoA1 LEU 133 HA -0.06 -0.03 0.47 -0.75 4.35 3.97 3hhoA1 LEU 133 HB2 -0.02 0.03 0.14 -0.04 1.64 1.76 3hhoA1 LEU 133 HB3 -0.15 0.15 0.26 -0.04 1.64 1.86 3hhoA1 LEU 133 HG -0.28 -0.05 -0.25 -0.04 1.64 1.02 3hhoA1 LEU 133 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 3hhoA1 LEU 133 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3hhoA1 GLN 134 H -0.30 0.62 -0.13 -0.55 8.47 8.12 3hhoA1 GLN 134 HA -0.52 -0.03 0.38 -0.75 4.36 3.43 3hhoA1 GLN 134 HB2 -0.78 -0.02 0.06 -0.04 2.15 1.37 3hhoA1 GLN 134 HB3 -0.20 0.17 0.12 -0.04 2.02 2.07 3hhoA1 GLN 134 HG2 -0.06 0.04 -0.36 -0.04 2.40 1.99 3hhoA1 GLN 134 HG3 0.02 -0.12 0.01 -0.04 2.39 2.26 3hhoA1 GLN 134 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.02 3hhoA1 GLN 134 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.68 3hhoA1 GLY 135 H -0.11 0.44 -0.29 -0.55 8.43 7.93 3hhoA1 GLY 135 HA2 -0.07 -0.01 0.42 -0.51 4.01 3.83 3hhoA1 GLY 135 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 3hhoA1 GLN 136 H -0.11 0.56 -0.08 -0.55 8.47 8.30 3hhoA1 GLN 136 HA -0.16 0.04 0.53 -0.75 4.36 4.01 3hhoA1 GLN 136 HB2 -0.14 0.13 0.16 -0.04 2.15 2.26 3hhoA1 GLN 136 HB3 -0.10 -0.05 0.08 -0.04 2.02 1.91 3hhoA1 GLN 136 HG2 -0.09 0.29 0.26 -0.04 2.40 2.82 3hhoA1 GLN 136 HG3 -0.05 -0.08 -0.01 -0.04 2.39 2.21 3hhoA1 GLN 136 HE21 -0.03 -0.03 -0.12 -0.04 6.97 6.76 3hhoA1 GLN 136 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 3hhoA1 LEU 137 H -0.12 0.51 -0.23 -0.55 8.37 7.97 3hhoA1 LEU 137 HA -0.08 0.03 0.54 -0.75 4.35 4.08 3hhoA1 LEU 137 HB2 -0.09 0.10 0.22 -0.04 1.64 1.83 3hhoA1 LEU 137 HB3 0.12 -0.08 0.01 -0.04 1.64 1.65 3hhoA1 LEU 137 HG -0.01 0.15 -0.01 -0.04 1.64 1.73 3hhoA1 LEU 137 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 3hhoA1 LEU 137 HD23 0.34 -0.01 -0.07 -0.04 0.89 1.11 3hhoA1 ALA 138 H -0.08 0.84 0.08 -0.55 8.40 8.70 3hhoA1 ALA 138 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 3hhoA1 ALA 138 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3hhoA1 GLN 139 H -0.19 0.11 -0.86 -0.55 8.47 6.98 3hhoA1 GLN 139 HA -0.14 0.18 0.81 -0.75 4.36 4.46 3hhoA1 GLN 139 HB2 -0.18 -0.01 0.11 -0.04 2.15 2.03 3hhoA1 GLN 139 HB3 -0.15 -0.06 0.15 -0.04 2.02 1.92 3hhoA1 GLN 139 HG2 -0.08 -0.01 -0.06 -0.04 2.40 2.20 3hhoA1 GLN 139 HG3 -0.09 0.09 -0.10 -0.04 2.39 2.24 3hhoA1 GLN 139 HE21 -0.06 -0.05 -0.02 -0.04 6.97 6.80 3hhoA1 GLN 139 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.57 3hhoA1 SER 140 H -0.45 0.51 -0.31 -0.55 8.46 7.66 3hhoA1 SER 140 HA -2.29 0.04 0.34 -0.75 4.49 1.82 3hhoA1 SER 140 HB2 -0.28 0.10 -0.15 -0.04 3.95 3.58 3hhoA1 SER 140 HB3 -0.42 -0.08 0.30 -0.04 3.93 3.68 3hhoA1 GLU 141 H -0.61 0.91 -0.12 -0.55 8.60 8.24 3hhoA1 GLU 141 HA -0.42 0.12 0.80 -0.75 4.29 4.03 3hhoA1 GLU 141 HB2 -0.25 0.07 0.29 -0.04 2.09 2.16 3hhoA1 GLU 141 HB3 -0.17 -0.25 0.23 -0.04 1.99 1.76 3hhoA1 GLU 141 HG2 -0.16 -0.03 0.07 -0.04 2.34 2.17 3hhoA1 GLU 141 HG3 -0.21 0.17 -0.02 -0.04 2.34 2.24 3hhoA1 TRP 142 H -0.59 0.38 -0.01 -0.55 7.97 7.20 3hhoA1 TRP 142 HA -0.01 0.10 0.19 -0.75 4.62 4.15 3hhoA1 TRP 142 HB2 -0.01 0.02 -0.03 -0.04 3.23 3.17 3hhoA1 TRP 142 HB3 -0.01 0.04 0.03 -0.04 3.23 3.25 3hhoA1 TRP 142 HD1 -0.01 -0.04 0.06 -0.04 7.22 7.19 3hhoA1 TRP 142 HE1 -0.02 0.01 0.08 -0.04 10.20 10.23 3hhoA1 TRP 142 HE3 -0.00 -0.05 -0.14 -0.04 7.59 7.36 3hhoA1 TRP 142 HZ2 -0.02 0.02 0.06 -0.04 7.44 7.46 3hhoA1 TRP 142 HZ3 0.00 -0.03 -0.03 -0.04 7.13 7.04 3hhoA1 TRP 142 HH2 -0.02 0.03 0.03 -0.04 7.19 7.19 3hhoA1 LEU 143 H 0.06 0.11 -0.09 -0.55 8.37 7.91 3hhoA1 LEU 143 HA 0.07 0.14 0.53 -0.75 4.35 4.34 3hhoA1 LEU 143 HB2 0.04 0.01 0.13 -0.04 1.64 1.77 3hhoA1 LEU 143 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 3hhoA1 LEU 143 HG 0.02 0.02 0.02 -0.04 1.64 1.67 3hhoA1 LEU 143 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 3hhoA1 LEU 143 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 3hhoA1 ALA 144 H -0.04 0.07 -0.18 -0.55 8.40 7.71 3hhoA1 ALA 144 HA -0.02 0.05 0.39 -0.75 4.34 4.00 3hhoA1 ALA 144 HB3 -0.06 0.04 0.09 -0.04 1.41 1.43 3hhoA1 ALA 145 H -0.01 0.79 -0.12 -0.55 8.40 8.51 3hhoA1 ALA 145 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 3hhoA1 ALA 145 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 3hhoA1 ALA 146 H 0.09 0.74 -0.20 -0.55 8.40 8.48 3hhoA1 ALA 146 HA 0.06 -0.00 0.49 -0.75 4.34 4.13 3hhoA1 ALA 146 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3hhoA1 ASP 147 H 0.00 0.53 -0.11 -0.55 8.40 8.28 3hhoA1 ASP 147 HA -0.05 0.02 0.49 -0.75 4.63 4.33 3hhoA1 ASP 147 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 3hhoA1 ASP 147 HB3 -0.03 0.16 0.17 -0.04 2.70 2.95 3hhoA1 GLN 148 H -0.02 0.49 -0.16 -0.55 8.47 8.24 3hhoA1 GLN 148 HA -0.08 -0.02 0.48 -0.75 4.36 4.00 3hhoA1 GLN 148 HB2 0.00 0.19 0.18 -0.04 2.15 2.48 3hhoA1 GLN 148 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 3hhoA1 GLN 148 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 3hhoA1 GLN 148 HG3 0.12 0.04 0.12 -0.04 2.39 2.63 3hhoA1 GLN 148 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 3hhoA1 GLN 148 HE22 -0.00 0.17 -0.09 -0.04 7.69 7.72 3hhoA1 ILE 149 H -0.00 0.43 -0.19 -0.55 8.25 7.94 3hhoA1 ILE 149 HA 0.02 -0.03 0.36 -0.75 4.18 3.78 3hhoA1 ILE 149 HB 0.03 0.18 0.16 -0.04 1.89 2.22 3hhoA1 ILE 149 HG12 0.07 -0.08 0.03 -0.04 1.49 1.47 3hhoA1 ILE 149 HG13 0.05 0.20 0.08 -0.04 1.21 1.50 3hhoA1 ILE 149 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 3hhoA1 ILE 149 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 3hhoA1 ARG 150 H -0.02 0.47 -0.08 -0.55 8.46 8.27 3hhoA1 ARG 150 HA 0.07 0.04 0.42 -0.75 4.34 4.12 3hhoA1 ARG 150 HB2 -0.11 0.09 0.16 -0.04 1.90 2.00 3hhoA1 ARG 150 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 3hhoA1 ARG 150 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 3hhoA1 ARG 150 HG3 -0.02 0.28 0.17 -0.04 1.67 2.06 3hhoA1 ARG 150 HD2 -0.04 -0.09 0.04 -0.04 3.22 3.09 3hhoA1 ARG 150 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 3hhoA1 LYS 151 H -0.22 0.44 -0.18 -0.55 8.42 7.90 3hhoA1 LYS 151 HA -0.20 0.03 0.37 -0.75 4.32 3.77 3hhoA1 LYS 151 HB2 -0.72 0.09 0.18 -0.04 1.87 1.38 3hhoA1 LYS 151 HB3 -1.05 -0.04 0.03 -0.04 1.79 0.69 3hhoA1 LYS 151 HG2 -1.96 -0.02 0.02 -0.04 1.46 -0.54 3hhoA1 LYS 151 HG3 -0.63 0.12 0.10 -0.04 1.46 1.01 3hhoA1 LYS 151 HD2 -0.45 0.00 -0.04 -0.04 1.69 1.16 3hhoA1 LYS 151 HD3 -0.95 -0.03 0.00 -0.04 1.68 0.67 3hhoA1 LYS 151 HE2 -0.83 0.01 0.01 -0.04 2.99 2.14 3hhoA1 LYS 151 HE3 -0.37 -0.00 -0.01 -0.04 2.99 2.56 3hhoA1 LEU 152 H -0.13 0.74 0.03 -0.55 8.37 8.46 3hhoA1 LEU 152 HA 0.01 -0.02 0.47 -0.75 4.35 4.05 3hhoA1 LEU 152 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 3hhoA1 LEU 152 HB3 0.05 -0.09 0.01 -0.04 1.64 1.58 3hhoA1 LEU 152 HG -0.03 0.03 0.06 -0.04 1.64 1.66 3hhoA1 LEU 152 HD13 0.07 -0.02 -0.24 -0.04 0.93 0.70 3hhoA1 LEU 152 HD23 0.12 -0.02 0.06 -0.04 0.89 1.01 3hhoA1 LYS 153 H 0.07 0.67 -0.33 -0.55 8.42 8.28 3hhoA1 LYS 153 HA 0.04 -0.06 0.43 -0.75 4.32 3.97 3hhoA1 LYS 153 HB2 0.11 0.32 0.22 -0.04 1.87 2.49 3hhoA1 LYS 153 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 3hhoA1 LYS 153 HG2 0.02 -0.10 0.04 -0.04 1.46 1.38 3hhoA1 LYS 153 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 3hhoA1 LYS 153 HD2 0.05 0.05 -0.06 -0.04 1.69 1.69 3hhoA1 LYS 153 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3hhoA1 LYS 153 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 3hhoA1 LYS 153 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.88 3hhoA1 PHE 154 H 0.42 0.40 -0.19 -0.55 8.34 8.42 3hhoA1 PHE 154 HA 0.05 0.00 0.60 -0.75 4.62 4.52 3hhoA1 PHE 154 HB2 0.21 0.29 0.30 -0.04 3.15 3.91 3hhoA1 PHE 154 HB3 0.09 -0.05 -0.01 -0.04 3.06 3.05 3hhoA1 PHE 154 HD2 0.04 0.16 0.07 -0.04 7.28 7.51 3hhoA1 PHE 154 HE2 0.04 0.00 0.01 -0.04 7.38 7.39 3hhoA1 PHE 154 HZ 0.06 -0.02 0.01 -0.04 7.32 7.33 3hhoA1 ILE 155 H 0.21 0.54 0.08 -0.55 8.25 8.53 3hhoA1 ILE 155 HA 0.14 0.01 0.37 -0.75 4.18 3.94 3hhoA1 ILE 155 HB 0.10 0.04 0.16 -0.04 1.89 2.15 3hhoA1 ILE 155 HG12 0.12 0.33 0.10 -0.04 1.49 1.99 3hhoA1 ILE 155 HG13 0.11 -0.07 0.03 -0.04 1.21 1.24 3hhoA1 ILE 155 HG23 0.11 -0.00 0.09 -0.04 0.93 1.09 3hhoA1 ILE 155 HD13 0.23 -0.01 0.01 -0.04 0.88 1.07 3hhoA1 ALA 156 H 0.08 0.64 -0.29 -0.55 8.40 8.29 3hhoA1 ALA 156 HA 0.05 -0.02 0.32 -0.75 4.34 3.94 3hhoA1 ALA 156 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3hhoA1 LYS 157 H 0.00 0.48 -0.02 -0.55 8.42 8.33 3hhoA1 LYS 157 HA -0.01 0.00 0.58 -0.75 4.32 4.14 3hhoA1 LYS 157 HB2 -0.07 0.13 0.21 -0.04 1.87 2.10 3hhoA1 LYS 157 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 3hhoA1 LYS 157 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.38 3hhoA1 LYS 157 HG3 -0.07 0.14 0.16 -0.04 1.46 1.65 3hhoA1 LYS 157 HD2 -0.26 0.04 0.05 -0.04 1.69 1.48 3hhoA1 LYS 157 HD3 -0.13 -0.05 0.03 -0.04 1.68 1.49 3hhoA1 LYS 157 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 3hhoA1 LYS 157 HE3 -0.12 0.03 0.00 -0.04 2.99 2.87 3hhoA1 LEU 158 H 0.05 0.73 -0.09 -0.55 8.37 8.51 3hhoA1 LEU 158 HA 0.06 -0.04 0.44 -0.75 4.35 4.06 3hhoA1 LEU 158 HB2 0.11 0.04 0.12 -0.04 1.64 1.87 3hhoA1 LEU 158 HB3 0.10 0.19 0.26 -0.04 1.64 2.15 3hhoA1 LEU 158 HG 0.19 -0.06 -0.25 -0.04 1.64 1.48 3hhoA1 LEU 158 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 3hhoA1 LEU 158 HD23 0.14 0.01 -0.01 -0.04 0.89 0.98 3hhoA1 LYS 159 H 0.07 1.07 0.10 -0.55 8.42 9.10 3hhoA1 LYS 159 HA 0.08 -0.06 0.49 -0.75 4.32 4.08 3hhoA1 LYS 159 HB2 0.06 0.05 0.08 -0.04 1.87 2.02 3hhoA1 LYS 159 HB3 0.04 0.15 0.13 -0.04 1.79 2.08 3hhoA1 LYS 159 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.41 3hhoA1 LYS 159 HG3 0.04 -0.03 -0.12 -0.04 1.46 1.31 3hhoA1 LYS 159 HD2 0.06 -0.08 0.11 -0.04 1.69 1.73 3hhoA1 LYS 159 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 3hhoA1 LYS 159 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 3hhoA1 LYS 159 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 3hhoA1 ASN 160 H 0.03 0.43 -0.40 -0.55 8.53 8.04 3hhoA1 ASN 160 HA 0.02 -0.02 0.52 -0.75 4.76 4.52 3hhoA1 ASN 160 HB2 0.01 0.08 0.23 -0.04 2.88 3.16 3hhoA1 ASN 160 HB3 0.00 0.07 0.16 -0.04 2.79 2.99 3hhoA1 ASN 160 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.93 3hhoA1 ASN 160 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 3hhoA1 GLU 161 H 0.02 0.65 0.03 -0.55 8.60 8.75 3hhoA1 GLU 161 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 3hhoA1 GLU 161 HB2 0.02 0.12 0.25 -0.04 2.09 2.44 3hhoA1 GLU 161 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 3hhoA1 GLU 161 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 3hhoA1 GLU 161 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 3hhoA1 VAL 162 H 0.05 0.58 -0.00 -0.55 8.24 8.32 3hhoA1 VAL 162 HA -0.01 -0.01 0.51 -0.75 4.13 3.86 3hhoA1 VAL 162 HB 0.10 -0.05 0.09 -0.04 2.12 2.22 3hhoA1 VAL 162 HG13 0.17 0.03 0.08 -0.04 0.97 1.20 3hhoA1 VAL 162 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.88 3hhoA1 GLU 163 H 0.02 0.49 -0.39 -0.55 8.60 8.17 3hhoA1 GLU 163 HA 0.02 -0.06 0.36 -0.75 4.29 3.85 3hhoA1 GLU 163 HB2 0.01 0.18 0.18 -0.04 2.09 2.42 3hhoA1 GLU 163 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 3hhoA1 GLU 163 HG2 0.03 0.21 0.10 -0.04 2.34 2.64 3hhoA1 GLU 163 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 3hhoA1 ARG 164 H 0.00 0.47 -0.18 -0.55 8.46 8.20 3hhoA1 ARG 164 HA -0.00 0.06 0.75 -0.75 4.34 4.39 3hhoA1 ARG 164 HB2 -0.01 0.21 0.24 -0.04 1.90 2.30 3hhoA1 ARG 164 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.66 3hhoA1 ARG 164 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 3hhoA1 ARG 164 HG3 -0.01 0.04 0.00 -0.04 1.67 1.66 3hhoA1 ARG 164 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3hhoA1 ARG 164 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hhoA1 VAL 165 H -0.02 0.51 -0.02 -0.55 8.24 8.17 3hhoA1 VAL 165 HA -0.02 0.05 0.36 -0.75 4.13 3.76 3hhoA1 VAL 165 HB -0.04 0.09 0.14 -0.04 2.12 2.27 3hhoA1 VAL 165 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.81 3hhoA1 VAL 165 HG23 -0.05 0.08 0.01 -0.04 0.95 0.94 3hhoA1 GLU 166 H -0.00 0.53 -0.12 -0.55 8.60 8.46 3hhoA1 GLU 166 HA -0.00 -0.00 0.55 -0.75 4.29 4.08 3hhoA1 GLU 166 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3hhoA1 GLU 166 HB3 0.01 0.13 0.04 -0.04 1.99 2.13 3hhoA1 GLU 166 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 3hhoA1 GLU 166 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 3hhoA1 ASP 167 H -0.00 0.31 -0.42 -0.55 8.40 7.74 3hhoA1 ASP 167 HA -0.00 -0.01 0.47 -0.75 4.63 4.34 3hhoA1 ASP 167 HB2 -0.00 0.19 0.23 -0.04 2.71 3.08 3hhoA1 ASP 167 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 3hhoA1 GLN 168 H -0.01 0.13 -0.47 -0.55 8.47 7.58 3hhoA1 GLN 168 HA -0.01 0.13 0.72 -0.75 4.36 4.45 3hhoA1 GLN 168 HB2 -0.01 0.01 0.13 -0.04 2.15 2.23 3hhoA1 GLN 168 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 3hhoA1 GLN 168 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 3hhoA1 GLN 168 HG3 -0.01 0.05 -0.08 -0.04 2.39 2.31 3hhoA1 GLN 168 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.84 3hhoA1 GLN 168 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 3hhoA1 LEU 169 H -0.01 0.33 -0.06 -0.55 8.37 8.08 3hhoA1 LEU 169 HA -0.01 0.07 0.69 -0.75 4.35 4.35 3hhoA1 LEU 169 HB2 -0.00 0.04 0.21 -0.04 1.64 1.84 3hhoA1 LEU 169 HB3 -0.00 -0.11 -0.03 -0.04 1.64 1.46 3hhoA1 LEU 169 HG -0.01 0.10 -0.03 -0.04 1.64 1.65 3hhoA1 LEU 169 HD13 -0.01 -0.06 -0.16 -0.04 0.93 0.66 3hhoA1 LEU 169 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 3hhoA1 LEU 170 H -0.00 0.67 0.00 -0.55 8.37 8.49 3hhoA1 LEU 170 HA 0.00 -0.01 0.28 -0.75 4.35 3.86 3hhoA1 LEU 170 HB2 0.00 0.33 0.17 -0.04 1.64 2.10 3hhoA1 LEU 170 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 3hhoA1 LEU 170 HG 0.00 -0.06 0.03 -0.04 1.64 1.58 3hhoA1 LEU 170 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 3hhoA1 LEU 170 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85