============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 5 1.000 34.963 55.693 25.078 -99.200 -91.000 TYR 8 0.840 38.495 49.715 21.668 -99.200 -91.000 TYR 13 0.840 36.269 46.348 26.333 -99.200 -91.000 HIS 19 0.900 23.467 58.122 27.081 -99.200 -91.000 TRP 21 1.040 24.644 62.177 36.093 -99.200 -91.000 TRP6 21 1.020 26.352 60.724 35.361 -99.200 -91.000 PHE 24 1.000 25.018 67.867 33.558 -99.200 -91.000 TYR 27 0.840 28.267 65.247 31.912 -99.200 -91.000 PHE 30 1.000 30.734 53.729 27.078 -99.200 -91.000 HIS 32 0.900 32.871 44.983 33.619 -99.200 -91.000 TRP 38 1.040 28.863 53.541 36.542 -99.200 -91.000 TRP6 38 1.020 28.597 55.848 36.987 -99.200 -91.000 TYR 39 0.840 33.910 49.277 30.574 -99.200 -91.000 TYR 79 0.840 44.473 67.502 30.871 -99.200 -91.000 TYR 82 0.840 34.787 67.572 35.927 -99.200 -91.000 HIS 83 0.900 31.277 66.020 37.851 -99.200 -91.000 HIS 87 0.900 41.368 53.667 44.212 -99.200 -91.000 TRP 88 1.040 37.479 56.060 39.095 -99.200 -91.000 TRP6 88 1.020 36.411 55.060 37.225 -99.200 -91.000 HIS 103 0.900 41.969 51.461 20.651 -99.200 -91.000 PHE 110 1.000 35.509 44.770 30.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9xC1 ASN 2 HA 0.02 0.00 0.16 -0.75 4.76 4.19 3h9xC1 ASN 2 HB2 0.03 -0.04 0.10 -0.04 2.88 2.93 3h9xC1 ASN 2 HB3 0.02 0.09 0.08 -0.04 2.79 2.94 3h9xC1 ASN 2 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 3h9xC1 ASN 2 HD22 0.03 0.10 0.02 -0.04 7.74 7.85 3h9xC1 ARG 3 H 0.03 0.17 0.06 -0.55 8.46 8.17 3h9xC1 ARG 3 HA 0.08 0.10 0.31 -0.75 4.34 4.07 3h9xC1 ARG 3 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 3h9xC1 ARG 3 HB3 0.06 -0.05 0.09 -0.04 1.80 1.86 3h9xC1 ARG 3 HG2 0.13 -0.00 -0.13 -0.04 1.67 1.63 3h9xC1 ARG 3 HG3 0.07 0.05 0.02 -0.04 1.67 1.77 3h9xC1 ARG 3 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 3h9xC1 ARG 3 HD3 0.08 -0.02 -0.05 -0.04 3.22 3.18 3h9xC1 GLN 4 H 0.08 0.07 -0.20 -0.55 8.47 7.88 3h9xC1 GLN 4 HA 0.12 0.11 0.41 -0.75 4.36 4.25 3h9xC1 GLN 4 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 3h9xC1 GLN 4 HB3 0.07 0.03 -0.02 -0.04 2.02 2.06 3h9xC1 GLN 4 HG2 0.06 0.02 0.01 -0.04 2.40 2.45 3h9xC1 GLN 4 HG3 0.05 0.02 -0.01 -0.04 2.39 2.41 3h9xC1 GLN 4 HE21 0.05 0.02 -0.05 -0.04 6.97 6.95 3h9xC1 GLN 4 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 3h9xC1 GLN 5 H 0.09 0.13 -0.10 -0.55 8.47 8.05 3h9xC1 GLN 5 HA 0.09 0.01 0.34 -0.75 4.36 4.04 3h9xC1 GLN 5 HB2 0.10 0.21 0.05 -0.04 2.15 2.47 3h9xC1 GLN 5 HB3 0.09 -0.03 0.06 -0.04 2.02 2.10 3h9xC1 GLN 5 HG2 0.06 -0.02 0.04 -0.04 2.40 2.44 3h9xC1 GLN 5 HG3 0.06 -0.10 0.07 -0.04 2.39 2.38 3h9xC1 GLN 5 HE21 0.03 -0.00 0.02 -0.04 6.97 6.98 3h9xC1 GLN 5 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 3h9xC1 PHE 6 H 0.24 0.44 -0.49 -0.55 8.34 7.98 3h9xC1 PHE 6 HA 0.07 0.02 0.49 -0.75 4.62 4.44 3h9xC1 PHE 6 HB2 0.00 0.00 -0.03 -0.04 3.15 3.08 3h9xC1 PHE 6 HB3 0.03 0.15 0.09 -0.04 3.06 3.29 3h9xC1 PHE 6 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.12 3h9xC1 PHE 6 HE2 -0.56 0.03 -0.14 -0.04 7.38 6.67 3h9xC1 PHE 6 HZ -0.58 0.01 -0.14 -0.04 7.32 6.57 3h9xC1 ILE 7 H 0.31 0.53 0.09 -0.55 8.25 8.63 3h9xC1 ILE 7 HA 0.07 0.03 0.35 -0.75 4.18 3.87 3h9xC1 ILE 7 HB 0.36 0.01 0.11 -0.04 1.89 2.33 3h9xC1 ILE 7 HG12 0.16 -0.04 0.01 -0.04 1.49 1.58 3h9xC1 ILE 7 HG13 0.13 0.07 -0.09 -0.04 1.21 1.28 3h9xC1 ILE 7 HG23 0.38 0.10 0.12 -0.04 0.93 1.49 3h9xC1 ILE 7 HD13 0.12 -0.02 -0.16 -0.04 0.88 0.78 3h9xC1 ASP 8 H 0.08 0.37 -0.47 -0.55 8.40 7.83 3h9xC1 ASP 8 HA 0.04 0.06 0.51 -0.75 4.63 4.49 3h9xC1 ASP 8 HB2 0.06 0.09 0.09 -0.04 2.71 2.92 3h9xC1 ASP 8 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.61 3h9xC1 TYR 9 H 0.07 0.55 0.00 -0.55 8.29 8.37 3h9xC1 TYR 9 HA -0.13 -0.04 0.43 -0.75 4.56 4.07 3h9xC1 TYR 9 HB2 -0.08 0.01 0.18 -0.04 3.06 3.13 3h9xC1 TYR 9 HB3 -0.18 0.14 0.22 -0.04 2.98 3.12 3h9xC1 TYR 9 HD2 -0.26 0.02 -0.10 -0.04 7.15 6.77 3h9xC1 TYR 9 HE2 -0.27 0.01 -0.04 -0.04 6.85 6.51 3h9xC1 ALA 10 H -0.16 0.51 -0.28 -0.55 8.40 7.92 3h9xC1 ALA 10 HA 0.08 0.01 0.33 -0.75 4.34 4.01 3h9xC1 ALA 10 HB3 -0.12 0.04 -0.01 -0.04 1.41 1.28 3h9xC1 GLN 11 H 0.01 0.41 -0.19 -0.55 8.47 8.15 3h9xC1 GLN 11 HA 0.04 0.05 0.48 -0.75 4.36 4.17 3h9xC1 GLN 11 HB2 0.05 0.11 0.18 -0.04 2.15 2.45 3h9xC1 GLN 11 HB3 0.01 0.09 0.23 -0.04 2.02 2.31 3h9xC1 GLN 11 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.32 3h9xC1 GLN 11 HG3 -0.01 -0.03 -0.21 -0.04 2.39 2.10 3h9xC1 GLN 11 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 3h9xC1 GLN 11 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 3h9xC1 LYS 12 H -0.14 0.45 -0.18 -0.55 8.42 8.00 3h9xC1 LYS 12 HA -0.12 0.12 0.67 -0.75 4.32 4.24 3h9xC1 LYS 12 HB2 -0.24 0.02 0.15 -0.04 1.87 1.75 3h9xC1 LYS 12 HB3 -0.15 -0.04 0.03 -0.04 1.79 1.58 3h9xC1 LYS 12 HG2 -0.07 0.25 0.06 -0.04 1.46 1.66 3h9xC1 LYS 12 HG3 -0.07 -0.07 -0.01 -0.04 1.46 1.27 3h9xC1 LYS 12 HD2 -0.06 0.04 -0.14 -0.04 1.69 1.49 3h9xC1 LYS 12 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 3h9xC1 LYS 12 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3h9xC1 LYS 12 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 3h9xC1 LYS 13 H -0.56 0.69 0.16 -0.55 8.42 8.16 3h9xC1 LYS 13 HA -0.53 0.05 0.48 -0.75 4.32 3.56 3h9xC1 LYS 13 HB2 -1.40 0.21 0.12 -0.04 1.87 0.75 3h9xC1 LYS 13 HB3 -1.47 -0.02 0.02 -0.04 1.79 0.28 3h9xC1 LYS 13 HG2 -0.70 -0.05 0.04 -0.04 1.46 0.71 3h9xC1 LYS 13 HG3 -1.29 -0.04 0.03 -0.04 1.46 0.12 3h9xC1 LYS 13 HD2 -0.45 0.04 0.07 -0.04 1.69 1.31 3h9xC1 LYS 13 HD3 -0.30 -0.05 0.01 -0.04 1.68 1.30 3h9xC1 LYS 13 HE2 -0.24 -0.03 0.02 -0.04 2.99 2.69 3h9xC1 LYS 13 HE3 -0.20 -0.03 0.00 -0.04 2.99 2.72 3h9xC1 TYR 14 H -0.24 0.12 -0.44 -0.55 8.29 7.18 3h9xC1 TYR 14 HA -0.26 0.14 0.79 -0.75 4.56 4.48 3h9xC1 TYR 14 HB2 -0.13 0.14 0.00 -0.04 3.06 3.04 3h9xC1 TYR 14 HB3 -0.28 -0.06 0.03 -0.04 2.98 2.63 3h9xC1 TYR 14 HD2 -0.82 -0.03 -0.03 -0.04 7.15 6.24 3h9xC1 TYR 14 HE2 -0.40 -0.05 -0.09 -0.04 6.85 6.27 3h9xC1 ASP 15 H -0.07 0.05 -0.27 -0.55 8.40 7.57 3h9xC1 ASP 15 HA 0.00 0.33 0.46 -0.75 4.63 4.67 3h9xC1 ASP 15 HB2 -0.02 -0.03 -0.19 -0.04 2.71 2.43 3h9xC1 ASP 15 HB3 0.04 0.09 0.16 -0.04 2.70 2.94 3h9xC1 THR 16 H 0.12 0.23 -0.18 -0.55 8.28 7.90 3h9xC1 THR 16 HA 0.11 0.15 0.84 -0.75 4.39 4.73 3h9xC1 THR 16 HB 0.32 -0.07 -0.14 -0.04 4.32 4.39 3h9xC1 THR 16 HG23 0.14 0.00 -0.16 -0.04 1.22 1.16 3h9xC1 LYS 17 H 0.01 0.15 0.12 -0.55 8.42 8.15 3h9xC1 LYS 17 HA -0.02 0.16 0.76 -0.75 4.32 4.47 3h9xC1 LYS 17 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 3h9xC1 LYS 17 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 3h9xC1 LYS 17 HG2 -0.08 0.26 -0.33 -0.04 1.46 1.26 3h9xC1 LYS 17 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 3h9xC1 LYS 17 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3h9xC1 LYS 17 HD3 -0.08 -0.05 -0.00 -0.04 1.68 1.51 3h9xC1 LYS 17 HE2 -0.06 -0.06 -0.07 -0.04 2.99 2.76 3h9xC1 LYS 17 HE3 -0.13 0.11 -0.28 -0.04 2.99 2.64 3h9xC1 PRO 18 HA -0.94 0.12 0.52 -0.51 4.44 3.63 3h9xC1 PRO 18 HB2 -0.36 0.08 -0.03 -0.04 2.28 1.94 3h9xC1 PRO 18 HB3 -0.49 -0.02 0.07 -0.04 2.02 1.54 3h9xC1 PRO 18 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 3h9xC1 PRO 18 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 3h9xC1 PRO 18 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 3h9xC1 PRO 18 HD3 -0.01 0.19 0.20 -0.04 3.65 4.00 3h9xC1 ASP 19 H -0.64 0.53 0.39 -0.55 8.40 8.13 3h9xC1 ASP 19 HA -0.35 0.15 0.88 -0.75 4.63 4.56 3h9xC1 ASP 19 HB2 -0.34 0.08 0.13 -0.04 2.71 2.54 3h9xC1 ASP 19 HB3 -0.32 -0.07 -0.04 -0.04 2.70 2.23 3h9xC1 HIS 20 H -0.14 0.15 0.03 -0.55 8.41 7.92 3h9xC1 HIS 20 HA 0.04 0.31 0.98 -0.75 4.63 5.20 3h9xC1 HIS 20 HB2 0.01 -0.10 0.16 -0.04 3.26 3.29 3h9xC1 HIS 20 HB3 0.09 0.16 0.07 -0.04 3.20 3.48 3h9xC1 HIS 20 HD2 -0.02 -0.06 -0.06 -0.04 6.97 6.79 3h9xC1 HIS 20 HE1 0.04 -0.06 -0.11 -0.04 7.75 7.57 3h9xC1 PRO 21 HA -0.19 0.06 0.44 -0.51 4.44 4.25 3h9xC1 PRO 21 HB2 -1.50 0.01 -0.01 -0.04 2.28 0.74 3h9xC1 PRO 21 HB3 -0.47 0.01 0.04 -0.04 2.02 1.56 3h9xC1 PRO 21 HG2 -0.69 0.04 -0.01 -0.04 2.03 1.33 3h9xC1 PRO 21 HG3 -0.30 0.02 -0.05 -0.04 2.03 1.66 3h9xC1 PRO 21 HD2 -0.17 0.15 0.06 -0.04 3.68 3.67 3h9xC1 PRO 21 HD3 -0.28 0.13 -0.45 -0.04 3.65 3.02 3h9xC1 TRP 22 H 0.28 0.22 -0.15 -0.55 7.97 7.77 3h9xC1 TRP 22 HA 0.10 0.05 0.70 -0.75 4.62 4.72 3h9xC1 TRP 22 HB2 0.16 0.21 0.12 -0.04 3.23 3.68 3h9xC1 TRP 22 HB3 0.26 -0.18 -0.01 -0.04 3.23 3.26 3h9xC1 TRP 22 HD1 0.14 -0.04 -0.01 -0.04 7.22 7.26 3h9xC1 TRP 22 HE1 0.10 0.01 -0.03 -0.04 10.20 10.23 3h9xC1 TRP 22 HE3 0.15 0.15 -0.01 -0.04 7.59 7.83 3h9xC1 TRP 22 HZ2 0.28 0.02 -0.03 -0.04 7.44 7.67 3h9xC1 TRP 22 HZ3 -0.14 0.03 -0.16 -0.04 7.13 6.82 3h9xC1 TRP 22 HH2 0.08 0.02 -0.06 -0.04 7.19 7.19 3h9xC1 GLU 23 H 0.16 0.15 0.18 -0.55 8.60 8.55 3h9xC1 GLU 23 HA 0.08 0.18 0.36 -0.75 4.29 4.15 3h9xC1 GLU 23 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 3h9xC1 GLU 23 HB3 0.05 0.07 0.10 -0.04 1.99 2.16 3h9xC1 GLU 23 HG2 0.05 -0.01 0.01 -0.04 2.34 2.34 3h9xC1 GLU 23 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 3h9xC1 LYS 24 H 0.15 0.01 -0.06 -0.55 8.42 7.97 3h9xC1 LYS 24 HA -0.16 0.08 0.38 -0.75 4.32 3.87 3h9xC1 LYS 24 HB2 0.10 -0.03 0.04 -0.04 1.87 1.94 3h9xC1 LYS 24 HB3 -0.54 0.03 0.01 -0.04 1.79 1.25 3h9xC1 LYS 24 HG2 -0.08 0.02 0.04 -0.04 1.46 1.40 3h9xC1 LYS 24 HG3 0.01 -0.05 0.03 -0.04 1.46 1.42 3h9xC1 LYS 24 HD2 0.06 0.00 0.02 -0.04 1.69 1.72 3h9xC1 LYS 24 HD3 0.17 -0.02 0.03 -0.04 1.68 1.82 3h9xC1 LYS 24 HE2 0.17 0.00 -0.00 -0.04 2.99 3.13 3h9xC1 LYS 24 HE3 0.15 0.02 -0.01 -0.04 2.99 3.11 3h9xC1 PHE 25 H 0.25 0.07 -0.62 -0.55 8.34 7.48 3h9xC1 PHE 25 HA -0.20 0.21 0.96 -0.75 4.62 4.84 3h9xC1 PHE 25 HB2 -0.55 -0.00 0.15 -0.04 3.15 2.72 3h9xC1 PHE 25 HB3 -1.15 -0.05 0.11 -0.04 3.06 1.93 3h9xC1 PHE 25 HD2 -0.43 -0.03 -0.04 -0.04 7.28 6.75 3h9xC1 PHE 25 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.19 3h9xC1 PHE 25 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.16 3h9xC1 PRO 26 HA 0.02 0.15 0.38 -0.51 4.44 4.48 3h9xC1 PRO 26 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.17 3h9xC1 PRO 26 HB3 -0.06 0.00 0.07 -0.04 2.02 2.00 3h9xC1 PRO 26 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.95 3h9xC1 PRO 26 HG3 -0.03 0.15 0.02 -0.04 2.03 2.12 3h9xC1 PRO 26 HD2 -0.06 0.01 0.17 -0.04 3.68 3.75 3h9xC1 PRO 26 HD3 -0.13 0.34 -0.21 -0.04 3.65 3.61 3h9xC1 ASP 27 H 0.10 -0.00 -0.30 -0.55 8.40 7.64 3h9xC1 ASP 27 HA 0.12 0.07 0.49 -0.75 4.63 4.56 3h9xC1 ASP 27 HB2 0.24 -0.01 0.07 -0.04 2.71 2.98 3h9xC1 ASP 27 HB3 0.19 0.04 -0.13 -0.04 2.70 2.77 3h9xC1 TYR 28 H 0.44 -0.02 -0.08 -0.55 8.29 8.09 3h9xC1 TYR 28 HA 0.03 0.28 0.68 -0.75 4.56 4.79 3h9xC1 TYR 28 HB2 0.20 0.03 0.17 -0.04 3.06 3.42 3h9xC1 TYR 28 HB3 -0.17 -0.03 0.04 -0.04 2.98 2.77 3h9xC1 TYR 28 HD2 -0.68 -0.10 0.07 -0.04 7.15 6.40 3h9xC1 TYR 28 HE2 -0.48 0.12 0.03 -0.04 6.85 6.47 3h9xC1 ALA 29 H 0.15 0.59 0.37 -0.55 8.40 8.96 3h9xC1 ALA 29 HA -0.00 0.36 1.03 -0.75 4.34 4.97 3h9xC1 ALA 29 HB3 0.08 -0.03 0.04 -0.04 1.41 1.45 3h9xC1 VAL 30 H -0.38 0.49 0.34 -0.55 8.24 8.14 3h9xC1 VAL 30 HA -0.18 0.27 1.24 -0.75 4.13 4.71 3h9xC1 VAL 30 HB -1.40 -0.00 0.10 -0.04 2.12 0.77 3h9xC1 VAL 30 HG13 -1.10 0.00 -0.07 -0.04 0.97 -0.24 3h9xC1 VAL 30 HG23 -0.84 -0.01 -0.10 -0.04 0.95 -0.03 3h9xC1 PHE 31 H -0.06 0.60 0.37 -0.55 8.34 8.70 3h9xC1 PHE 31 HA -0.22 0.18 0.89 -0.75 4.62 4.71 3h9xC1 PHE 31 HB2 -0.65 -0.07 0.13 -0.04 3.15 2.53 3h9xC1 PHE 31 HB3 -0.57 0.05 -0.06 -0.04 3.06 2.44 3h9xC1 PHE 31 HD2 -0.05 0.05 -0.25 -0.04 7.28 6.99 3h9xC1 PHE 31 HE2 0.08 0.05 -0.11 -0.04 7.38 7.36 3h9xC1 PHE 31 HZ 0.22 -0.04 -0.05 -0.04 7.32 7.41 3h9xC1 ARG 32 H -0.03 0.24 0.06 -0.55 8.46 8.18 3h9xC1 ARG 32 HA 0.29 0.30 0.91 -0.75 4.34 5.08 3h9xC1 ARG 32 HB2 0.36 -0.07 -0.57 -0.04 1.90 1.57 3h9xC1 ARG 32 HB3 0.31 -0.07 -0.49 -0.04 1.80 1.50 3h9xC1 ARG 32 HG2 0.10 -0.02 -0.28 -0.04 1.67 1.42 3h9xC1 ARG 32 HG3 0.19 0.04 -0.20 -0.04 1.67 1.65 3h9xC1 ARG 32 HD2 0.10 0.02 -0.19 -0.04 3.22 3.12 3h9xC1 ARG 32 HD3 -0.15 -0.06 -0.21 -0.04 3.22 2.76 3h9xC1 HIS 33 H 0.40 0.28 0.11 -0.55 8.41 8.66 3h9xC1 HIS 33 HA 0.22 0.20 0.68 -0.75 4.63 4.98 3h9xC1 HIS 33 HB2 0.06 -0.17 0.14 -0.04 3.26 3.25 3h9xC1 HIS 33 HB3 0.04 -0.16 0.15 -0.04 3.20 3.19 3h9xC1 HIS 33 HD2 0.13 0.17 0.10 -0.04 6.97 7.33 3h9xC1 HIS 33 HE1 -2.12 0.04 -0.09 -0.04 7.75 5.54 3h9xC1 SER 34 H 0.20 0.20 0.19 -0.55 8.46 8.50 3h9xC1 SER 34 HA 0.10 0.16 0.48 -0.75 4.49 4.48 3h9xC1 SER 34 HB2 0.10 0.07 0.14 -0.04 3.95 4.22 3h9xC1 SER 34 HB3 0.10 -0.02 0.08 -0.04 3.93 4.04 3h9xC1 ASP 35 H 0.14 -0.04 -0.15 -0.55 8.40 7.80 3h9xC1 ASP 35 HA 0.04 0.12 0.43 -0.75 4.63 4.47 3h9xC1 ASP 35 HB2 -0.01 -0.23 0.23 -0.04 2.71 2.66 3h9xC1 ASP 35 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 3h9xC1 ASN 36 H 0.01 0.08 0.07 -0.55 8.53 8.14 3h9xC1 ASN 36 HA 0.02 0.20 0.62 -0.75 4.76 4.85 3h9xC1 ASN 36 HB2 0.00 0.05 0.13 -0.04 2.88 3.01 3h9xC1 ASN 36 HB3 -0.03 -0.00 0.08 -0.04 2.79 2.80 3h9xC1 ASN 36 HD21 -0.27 0.28 0.14 -0.04 7.03 7.14 3h9xC1 ASN 36 HD22 -0.11 -0.04 0.04 -0.04 7.74 7.59 3h9xC1 ASP 37 H 0.13 0.11 -0.52 -0.55 8.40 7.58 3h9xC1 ASP 37 HA 0.18 0.25 0.24 -0.75 4.63 4.55 3h9xC1 ASP 37 HB2 0.07 0.20 -0.06 -0.04 2.71 2.88 3h9xC1 ASP 37 HB3 0.13 -0.07 0.15 -0.04 2.70 2.86 3h9xC1 LYS 38 H 0.22 -0.06 -0.27 -0.55 8.42 7.76 3h9xC1 LYS 38 HA 0.17 0.12 0.70 -0.75 4.32 4.56 3h9xC1 LYS 38 HB2 0.19 0.04 0.14 -0.04 1.87 2.20 3h9xC1 LYS 38 HB3 0.21 0.11 0.02 -0.04 1.79 2.09 3h9xC1 LYS 38 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 3h9xC1 LYS 38 HG3 0.04 -0.10 -0.08 -0.04 1.46 1.28 3h9xC1 LYS 38 HD2 -0.02 0.15 0.03 -0.04 1.69 1.81 3h9xC1 LYS 38 HD3 0.04 0.02 0.04 -0.04 1.68 1.73 3h9xC1 LYS 38 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h9xC1 LYS 38 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.88 3h9xC1 TRP 39 H 0.36 0.13 0.18 -0.55 7.97 8.09 3h9xC1 TRP 39 HA 0.15 0.11 0.44 -0.75 4.62 4.56 3h9xC1 TRP 39 HB2 0.18 0.00 0.08 -0.04 3.23 3.44 3h9xC1 TRP 39 HB3 0.14 -0.03 -0.03 -0.04 3.23 3.27 3h9xC1 TRP 39 HD1 0.06 0.01 -0.19 -0.04 7.22 7.06 3h9xC1 TRP 39 HE1 -0.05 0.02 -0.03 -0.04 10.20 10.09 3h9xC1 TRP 39 HE3 -0.12 0.01 -0.07 -0.04 7.59 7.37 3h9xC1 TRP 39 HZ2 -0.25 -0.02 -0.02 -0.04 7.44 7.12 3h9xC1 TRP 39 HZ3 0.22 0.03 -0.04 -0.04 7.13 7.30 3h9xC1 TRP 39 HH2 -0.12 -0.02 -0.03 -0.04 7.19 6.97 3h9xC1 TYR 40 H 0.11 0.68 0.47 -0.55 8.29 8.99 3h9xC1 TYR 40 HA 0.38 0.17 0.79 -0.75 4.56 5.15 3h9xC1 TYR 40 HB2 0.16 -0.01 -0.27 -0.04 3.06 2.90 3h9xC1 TYR 40 HB3 0.21 0.06 -0.16 -0.04 2.98 3.04 3h9xC1 TYR 40 HD2 -0.04 -0.01 -0.16 -0.04 7.15 6.90 3h9xC1 TYR 40 HE2 -0.11 0.01 -0.26 -0.04 6.85 6.45 3h9xC1 ALA 41 H 0.15 0.11 0.24 -0.55 8.40 8.35 3h9xC1 ALA 41 HA 0.29 0.41 0.76 -0.75 4.34 5.04 3h9xC1 ALA 41 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.27 3h9xC1 LEU 42 H 0.15 0.44 0.31 -0.55 8.37 8.72 3h9xC1 LEU 42 HA 0.01 0.22 1.08 -0.75 4.35 4.91 3h9xC1 LEU 42 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 3h9xC1 LEU 42 HB3 -0.02 -0.07 0.21 -0.04 1.64 1.73 3h9xC1 LEU 42 HG 0.08 -0.03 -0.02 -0.04 1.64 1.63 3h9xC1 LEU 42 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 3h9xC1 LEU 42 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.71 3h9xC1 LEU 43 H 0.10 0.93 0.34 -0.55 8.37 9.19 3h9xC1 LEU 43 HA -0.18 0.27 0.78 -0.75 4.35 4.47 3h9xC1 LEU 43 HB2 0.06 -0.07 0.04 -0.04 1.64 1.63 3h9xC1 LEU 43 HB3 0.21 0.08 0.27 -0.04 1.64 2.16 3h9xC1 LEU 43 HG 0.03 0.07 0.05 -0.04 1.64 1.75 3h9xC1 LEU 43 HD13 -0.24 0.01 -0.00 -0.04 0.93 0.66 3h9xC1 LEU 43 HD23 0.27 -0.01 0.02 -0.04 0.89 1.13 3h9xC1 ASP 45 HA -0.05 0.03 0.39 -0.75 4.63 4.25 3h9xC1 ASP 45 HB2 0.06 -0.04 0.03 -0.04 2.71 2.72 3h9xC1 ASP 45 HB3 0.17 -0.05 0.13 -0.04 2.70 2.91 3h9xC1 ILE 46 H -0.13 0.54 0.31 -0.55 8.25 8.42 3h9xC1 ILE 46 HA -0.03 0.23 1.04 -0.75 4.18 4.67 3h9xC1 ILE 46 HB -0.36 0.01 0.05 -0.04 1.89 1.54 3h9xC1 ILE 46 HG12 -0.30 -0.02 -0.06 -0.04 1.49 1.06 3h9xC1 ILE 46 HG13 -0.29 -0.05 -0.34 -0.04 1.21 0.48 3h9xC1 ILE 46 HG23 -0.31 0.01 -0.24 -0.04 0.93 0.35 3h9xC1 ILE 46 HD13 -0.70 -0.00 -0.20 -0.04 0.88 -0.06 3h9xC1 PRO 47 HA -0.07 0.10 0.57 -0.51 4.44 4.53 3h9xC1 PRO 47 HB2 -0.07 -0.12 0.12 -0.04 2.28 2.16 3h9xC1 PRO 47 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 3h9xC1 PRO 47 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 3h9xC1 PRO 47 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 3h9xC1 PRO 47 HD2 -0.11 0.08 0.20 -0.04 3.68 3.81 3h9xC1 PRO 47 HD3 -0.01 0.21 0.23 -0.04 3.65 4.04 3h9xC1 ALA 48 H -0.09 0.76 0.45 -0.55 8.40 8.98 3h9xC1 ALA 48 HA -0.17 -0.04 0.24 -0.75 4.34 3.60 3h9xC1 ALA 48 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 3h9xC1 GLU 49 H -0.08 -0.01 -0.32 -0.55 8.60 7.65 3h9xC1 GLU 49 HA -0.06 0.22 0.23 -0.75 4.29 3.92 3h9xC1 GLU 49 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.95 3h9xC1 GLU 49 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.92 3h9xC1 GLU 49 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.18 3h9xC1 GLU 49 HG3 -0.06 -0.08 -0.02 -0.04 2.34 2.14 3h9xC1 LYS 50 H -0.13 0.24 -0.18 -0.55 8.42 7.79 3h9xC1 LYS 50 HA -0.05 -0.03 0.31 -0.75 4.32 3.81 3h9xC1 LYS 50 HB2 -0.44 0.19 -0.00 -0.04 1.87 1.58 3h9xC1 LYS 50 HB3 -0.55 -0.03 -0.00 -0.04 1.79 1.17 3h9xC1 LYS 50 HG2 -0.07 -0.08 0.07 -0.04 1.46 1.34 3h9xC1 LYS 50 HG3 -0.13 -0.00 0.05 -0.04 1.46 1.34 3h9xC1 LYS 50 HD2 0.33 0.00 0.02 -0.04 1.69 2.00 3h9xC1 LYS 50 HD3 0.09 -0.00 0.04 -0.04 1.68 1.76 3h9xC1 LYS 50 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 3h9xC1 LYS 50 HE3 0.14 -0.01 0.00 -0.04 2.99 3.07 3h9xC1 ILE 51 H -0.21 0.45 -0.57 -0.55 8.25 7.37 3h9xC1 ILE 51 HA -0.07 0.23 0.96 -0.75 4.18 4.55 3h9xC1 ILE 51 HB -0.26 -0.02 0.16 -0.04 1.89 1.73 3h9xC1 ILE 51 HG12 -0.37 0.09 -0.07 -0.04 1.49 1.09 3h9xC1 ILE 51 HG13 -0.49 -0.12 -0.10 -0.04 1.21 0.46 3h9xC1 ILE 51 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.36 3h9xC1 ILE 51 HD13 -0.80 -0.02 -0.10 -0.04 0.88 -0.08 3h9xC1 GLY 52 H -0.06 0.66 -0.01 -0.55 8.43 8.48 3h9xC1 GLY 52 HA2 0.01 -0.04 0.34 -0.51 4.01 3.80 3h9xC1 GLY 52 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 3h9xC1 ILE 53 H -0.15 0.21 -0.46 -0.55 8.25 7.30 3h9xC1 ILE 53 HA 0.01 -0.03 0.53 -0.75 4.18 3.94 3h9xC1 ILE 53 HB -0.06 -0.01 0.05 -0.04 1.89 1.82 3h9xC1 ILE 53 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.32 3h9xC1 ILE 53 HG13 -0.05 0.24 -0.24 -0.04 1.21 1.13 3h9xC1 ILE 53 HG23 -0.23 -0.02 -0.00 -0.04 0.93 0.64 3h9xC1 ILE 53 HD13 0.02 -0.07 0.03 -0.04 0.88 0.81 3h9xC1 ASN 54 H -0.01 0.02 0.13 -0.55 8.53 8.13 3h9xC1 ASN 54 HA -0.02 0.11 0.42 -0.75 4.76 4.52 3h9xC1 ASN 54 HB2 -0.01 -0.27 0.20 -0.04 2.88 2.76 3h9xC1 ASN 54 HB3 -0.01 0.07 0.10 -0.04 2.79 2.92 3h9xC1 ASN 54 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 3h9xC1 ASN 54 HD22 0.00 0.04 0.06 -0.04 7.74 7.81 3h9xC1 GLY 55 H -0.01 0.05 0.06 -0.55 8.43 7.98 3h9xC1 GLY 55 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.83 3h9xC1 GLY 55 HA3 -0.02 0.13 0.41 -0.51 4.01 4.03 3h9xC1 ASP 56 H -0.01 0.11 0.06 -0.55 8.40 8.02 3h9xC1 ASP 56 HA -0.02 0.10 0.47 -0.75 4.63 4.43 3h9xC1 ASP 56 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 3h9xC1 ASP 56 HB3 -0.01 -0.00 0.22 -0.04 2.70 2.87 3h9xC1 LYS 57 H -0.03 0.76 0.08 -0.55 8.42 8.67 3h9xC1 LYS 57 HA -0.02 0.14 0.88 -0.75 4.32 4.56 3h9xC1 LYS 57 HB2 -0.03 0.05 0.09 -0.04 1.87 1.93 3h9xC1 LYS 57 HB3 -0.02 -0.08 -0.21 -0.04 1.79 1.44 3h9xC1 LYS 57 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 3h9xC1 LYS 57 HG3 -0.05 -0.03 -0.17 -0.04 1.46 1.17 3h9xC1 LYS 57 HD2 -0.04 0.12 -0.04 -0.04 1.69 1.69 3h9xC1 LYS 57 HD3 -0.03 -0.09 -0.05 -0.04 1.68 1.47 3h9xC1 LYS 57 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 3h9xC1 LYS 57 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.81 3h9xC1 ARG 58 H -0.03 0.11 0.16 -0.55 8.46 8.15 3h9xC1 ARG 58 HA -0.06 0.07 0.84 -0.75 4.34 4.44 3h9xC1 ARG 58 HB2 -0.02 -0.01 -0.08 -0.04 1.90 1.74 3h9xC1 ARG 58 HB3 -0.03 0.09 -0.06 -0.04 1.80 1.76 3h9xC1 ARG 58 HG2 -0.02 -0.10 -0.02 -0.04 1.67 1.50 3h9xC1 ARG 58 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 3h9xC1 ARG 58 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.97 3h9xC1 ARG 58 HD3 -0.00 -0.00 -0.08 -0.04 3.22 3.10 3h9xC1 VAL 59 H -0.09 0.77 0.33 -0.55 8.24 8.70 3h9xC1 VAL 59 HA -0.07 0.12 0.71 -0.75 4.13 4.13 3h9xC1 VAL 59 HB -0.13 0.04 -0.04 -0.04 2.12 1.96 3h9xC1 VAL 59 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.62 3h9xC1 VAL 59 HG23 -0.20 -0.01 -0.21 -0.04 0.95 0.50 3h9xC1 ASP 60 H -0.07 0.26 0.16 -0.55 8.40 8.21 3h9xC1 ASP 60 HA -0.09 0.20 1.05 -0.75 4.63 5.03 3h9xC1 ASP 60 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 3h9xC1 ASP 60 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.60 3h9xC1 VAL 61 H -0.16 0.28 0.24 -0.55 8.24 8.06 3h9xC1 VAL 61 HA -0.12 0.13 1.07 -0.75 4.13 4.45 3h9xC1 VAL 61 HB -0.10 0.09 -0.12 -0.04 2.12 1.95 3h9xC1 VAL 61 HG13 -0.18 -0.02 -0.37 -0.04 0.97 0.36 3h9xC1 VAL 61 HG23 -0.18 0.01 -0.17 -0.04 0.95 0.57 3h9xC1 ILE 62 H -0.11 0.63 0.36 -0.55 8.25 8.58 3h9xC1 ILE 62 HA -0.18 0.45 1.10 -0.75 4.18 4.80 3h9xC1 ILE 62 HB -0.25 0.01 -0.09 -0.04 1.89 1.52 3h9xC1 ILE 62 HG12 -0.19 0.01 -0.01 -0.04 1.49 1.26 3h9xC1 ILE 62 HG13 -0.06 -0.08 0.05 -0.04 1.21 1.07 3h9xC1 ILE 62 HG23 -1.01 -0.03 -0.19 -0.04 0.93 -0.33 3h9xC1 ILE 62 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 3h9xC1 ASP 63 H 0.03 0.45 0.37 -0.55 8.40 8.70 3h9xC1 ASP 63 HA 0.20 0.36 1.12 -0.75 4.63 5.56 3h9xC1 ASP 63 HB2 0.08 -0.03 0.21 -0.04 2.71 2.93 3h9xC1 ASP 63 HB3 0.34 0.01 -0.05 -0.04 2.70 2.97 3h9xC1 LEU 64 H 0.31 0.54 0.33 -0.55 8.37 9.00 3h9xC1 LEU 64 HA 0.30 0.26 0.83 -0.75 4.35 4.98 3h9xC1 LEU 64 HB2 0.12 -0.06 -0.06 -0.04 1.64 1.60 3h9xC1 LEU 64 HB3 0.06 0.09 -0.12 -0.04 1.64 1.63 3h9xC1 LEU 64 HG 0.18 0.12 -0.03 -0.04 1.64 1.86 3h9xC1 LEU 64 HD13 0.19 0.04 -0.29 -0.04 0.93 0.83 3h9xC1 LEU 64 HD23 0.11 -0.04 -0.25 -0.04 0.89 0.67 3h9xC1 LYS 65 H -0.32 0.22 0.17 -0.55 8.42 7.93 3h9xC1 LYS 65 HA -1.07 0.22 0.88 -0.75 4.32 3.60 3h9xC1 LYS 65 HB2 -1.80 -0.02 0.04 -0.04 1.87 0.05 3h9xC1 LYS 65 HB3 -0.47 -0.00 0.14 -0.04 1.79 1.42 3h9xC1 LYS 65 HG2 -0.39 0.05 -0.06 -0.04 1.46 1.02 3h9xC1 LYS 65 HG3 -1.03 0.00 0.02 -0.04 1.46 0.41 3h9xC1 LYS 65 HD2 -0.22 0.05 -0.05 -0.04 1.69 1.43 3h9xC1 LYS 65 HD3 -0.16 0.03 -0.10 -0.04 1.68 1.40 3h9xC1 LYS 65 HE2 0.14 -0.03 -0.04 -0.04 2.99 3.02 3h9xC1 LYS 65 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3h9xC1 VAL 66 H -0.27 0.75 0.30 -0.55 8.24 8.46 3h9xC1 VAL 66 HA -0.09 0.16 0.76 -0.75 4.13 4.21 3h9xC1 VAL 66 HB -0.04 -0.14 0.02 -0.04 2.12 1.92 3h9xC1 VAL 66 HG13 -0.04 0.02 -0.40 -0.04 0.97 0.51 3h9xC1 VAL 66 HG23 -0.05 0.02 -0.41 -0.04 0.95 0.48 3h9xC1 GLN 67 H -0.03 0.09 0.11 -0.55 8.47 8.09 3h9xC1 GLN 67 HA -0.01 0.24 0.67 -0.75 4.36 4.51 3h9xC1 GLN 67 HB2 -0.02 -0.07 0.16 -0.04 2.15 2.18 3h9xC1 GLN 67 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.00 3h9xC1 GLN 67 HG2 -0.01 0.04 0.04 -0.04 2.40 2.43 3h9xC1 GLN 67 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.38 3h9xC1 GLN 67 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 3h9xC1 GLN 67 HE22 -0.01 0.06 0.01 -0.04 7.69 7.70 3h9xC1 PRO 68 HA -0.14 0.23 0.48 -0.51 4.44 4.50 3h9xC1 PRO 68 HB2 -0.12 -0.03 0.07 -0.04 2.28 2.16 3h9xC1 PRO 68 HB3 -0.38 0.19 0.22 -0.04 2.02 2.01 3h9xC1 PRO 68 HG2 -0.03 -0.07 0.09 -0.04 2.03 1.98 3h9xC1 PRO 68 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 3h9xC1 PRO 68 HD2 0.01 0.03 0.30 -0.04 3.68 3.98 3h9xC1 PRO 68 HD3 0.02 0.26 0.32 -0.04 3.65 4.21 3h9xC1 GLU 69 H -0.03 0.09 -0.38 -0.55 8.60 7.74 3h9xC1 GLU 69 HA -0.03 0.15 0.64 -0.75 4.29 4.30 3h9xC1 GLU 69 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 3h9xC1 GLU 69 HB3 -0.02 0.00 0.06 -0.04 1.99 2.00 3h9xC1 GLU 69 HG2 -0.01 0.04 -0.27 -0.04 2.34 2.05 3h9xC1 GLU 69 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.26 3h9xC1 LEU 70 H -0.03 0.78 -0.15 -0.55 8.37 8.42 3h9xC1 LEU 70 HA -0.02 0.14 0.90 -0.75 4.35 4.62 3h9xC1 LEU 70 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 3h9xC1 LEU 70 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 3h9xC1 LEU 70 HG -0.01 -0.08 -0.15 -0.04 1.64 1.35 3h9xC1 LEU 70 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 3h9xC1 LEU 70 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 3h9xC1 VAL 71 H -0.03 0.29 -0.15 -0.55 8.24 7.80 3h9xC1 VAL 71 HA -0.01 0.05 0.26 -0.75 4.13 3.67 3h9xC1 VAL 71 HB -0.03 0.03 0.07 -0.04 2.12 2.16 3h9xC1 VAL 71 HG13 0.02 0.06 -0.07 -0.04 0.97 0.94 3h9xC1 VAL 71 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.61 3h9xC1 GLY 72 H -0.02 0.15 -0.28 -0.55 8.43 7.73 3h9xC1 GLY 72 HA2 -0.01 0.10 0.34 -0.51 4.01 3.93 3h9xC1 GLY 72 HA3 -0.01 0.03 0.21 -0.51 4.01 3.73 3h9xC1 SER 73 H -0.01 0.10 -0.27 -0.55 8.46 7.74 3h9xC1 SER 73 HA -0.02 0.09 0.46 -0.75 4.49 4.28 3h9xC1 SER 73 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 3h9xC1 SER 73 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.93 3h9xC1 LEU 74 H -0.01 0.64 -0.06 -0.55 8.37 8.39 3h9xC1 LEU 74 HA -0.02 -0.00 0.41 -0.75 4.35 3.99 3h9xC1 LEU 74 HB2 -0.01 0.20 0.08 -0.04 1.64 1.87 3h9xC1 LEU 74 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.50 3h9xC1 LEU 74 HG -0.00 -0.03 -0.04 -0.04 1.64 1.52 3h9xC1 LEU 74 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3h9xC1 LEU 74 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3h9xC1 ARG 75 H -0.01 0.49 -0.18 -0.55 8.46 8.20 3h9xC1 ARG 75 HA -0.05 0.02 0.12 -0.75 4.34 3.69 3h9xC1 ARG 75 HB2 -0.01 0.11 0.04 -0.04 1.90 2.00 3h9xC1 ARG 75 HB3 -0.03 -0.04 -0.04 -0.04 1.80 1.65 3h9xC1 ARG 75 HG2 0.02 -0.06 -0.32 -0.04 1.67 1.27 3h9xC1 ARG 75 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 3h9xC1 ARG 75 HD2 0.04 -0.05 0.00 -0.04 3.22 3.18 3h9xC1 ARG 75 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 3h9xC1 LYS 76 H -0.04 0.17 -0.95 -0.55 8.42 7.04 3h9xC1 LYS 76 HA -0.05 0.02 0.54 -0.75 4.32 4.07 3h9xC1 LYS 76 HB2 -0.03 0.22 0.13 -0.04 1.87 2.16 3h9xC1 LYS 76 HB3 -0.03 -0.10 -0.01 -0.04 1.79 1.61 3h9xC1 LYS 76 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 3h9xC1 LYS 76 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 3h9xC1 LYS 76 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.53 3h9xC1 LYS 76 HD3 -0.02 0.09 -0.02 -0.04 1.68 1.69 3h9xC1 LYS 76 HE2 -0.02 0.08 0.02 -0.04 2.99 3.02 3h9xC1 LYS 76 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3h9xC1 LYS 77 H -0.05 0.66 -0.04 -0.55 8.42 8.44 3h9xC1 LYS 77 HA -0.05 0.01 0.53 -0.75 4.32 4.05 3h9xC1 LYS 77 HB2 -0.05 0.12 0.11 -0.04 1.87 2.01 3h9xC1 LYS 77 HB3 -0.04 0.00 0.05 -0.04 1.79 1.75 3h9xC1 LYS 77 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.40 3h9xC1 LYS 77 HG3 -0.03 0.08 0.09 -0.04 1.46 1.56 3h9xC1 LYS 77 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3h9xC1 LYS 77 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3h9xC1 LYS 77 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3h9xC1 LYS 77 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3h9xC1 PRO 78 HA -0.13 0.12 0.66 -0.51 4.44 4.58 3h9xC1 PRO 78 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 3h9xC1 PRO 78 HB3 -0.05 0.05 0.12 -0.04 2.02 2.09 3h9xC1 PRO 78 HG2 -0.03 -0.01 0.13 -0.04 2.03 2.08 3h9xC1 PRO 78 HG3 -0.03 0.01 0.10 -0.04 2.03 2.07 3h9xC1 PRO 78 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 3h9xC1 PRO 78 HD3 -0.04 0.19 0.19 -0.04 3.65 3.94 3h9xC1 GLY 79 H -0.21 0.24 0.14 -0.55 8.43 8.05 3h9xC1 GLY 79 HA2 0.14 -0.01 0.36 -0.51 4.01 4.00 3h9xC1 GLY 79 HA3 0.02 0.07 0.72 -0.51 4.01 4.31 3h9xC1 ILE 80 H -0.20 0.37 -0.36 -0.55 8.25 7.51 3h9xC1 ILE 80 HA 0.07 0.15 0.90 -0.75 4.18 4.54 3h9xC1 ILE 80 HB -0.08 0.21 -0.08 -0.04 1.89 1.90 3h9xC1 ILE 80 HG12 0.01 -0.03 -0.19 -0.04 1.49 1.24 3h9xC1 ILE 80 HG13 -0.02 -0.08 -0.41 -0.04 1.21 0.65 3h9xC1 ILE 80 HG23 0.01 -0.03 -0.31 -0.04 0.93 0.55 3h9xC1 ILE 80 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 3h9xC1 TYR 81 H 0.23 0.66 0.33 -0.55 8.29 8.95 3h9xC1 TYR 81 HA 0.01 0.23 0.88 -0.75 4.56 4.92 3h9xC1 TYR 81 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.01 3h9xC1 TYR 81 HB3 0.00 0.06 0.17 -0.04 2.98 3.17 3h9xC1 TYR 81 HD2 -0.02 0.10 -0.08 -0.04 7.15 7.11 3h9xC1 TYR 81 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.66 3h9xC1 PRO 82 HA 0.10 0.06 0.52 -0.51 4.44 4.61 3h9xC1 PRO 82 HB2 0.11 0.04 0.01 -0.04 2.28 2.40 3h9xC1 PRO 82 HB3 0.08 -0.01 0.10 -0.04 2.02 2.15 3h9xC1 PRO 82 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 3h9xC1 PRO 82 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 3h9xC1 PRO 82 HD2 0.19 0.12 0.20 -0.04 3.68 4.15 3h9xC1 PRO 82 HD3 0.10 0.19 0.24 -0.04 3.65 4.14 3h9xC1 ALA 83 H 0.14 0.22 0.13 -0.55 8.40 8.33 3h9xC1 ALA 83 HA 0.18 -0.03 0.06 -0.75 4.34 3.80 3h9xC1 ALA 83 HB3 0.22 0.01 -0.35 -0.04 1.41 1.25 3h9xC1 TYR 84 H 0.16 0.15 0.03 -0.55 8.29 8.08 3h9xC1 TYR 84 HA 0.01 0.13 0.80 -0.75 4.56 4.74 3h9xC1 TYR 84 HB2 -0.07 0.12 -0.06 -0.04 3.06 3.01 3h9xC1 TYR 84 HB3 -0.13 -0.04 0.03 -0.04 2.98 2.81 3h9xC1 TYR 84 HD2 -0.23 0.06 -0.11 -0.04 7.15 6.82 3h9xC1 TYR 84 HE2 -0.44 0.00 -0.06 -0.04 6.85 6.31 3h9xC1 HIS 85 H -0.31 0.17 0.01 -0.55 8.41 7.73 3h9xC1 HIS 85 HA -0.36 0.02 0.17 -0.75 4.63 3.70 3h9xC1 HIS 85 HB2 -0.43 0.23 -0.21 -0.04 3.26 2.82 3h9xC1 HIS 85 HB3 -0.27 -0.00 0.08 -0.04 3.20 2.97 3h9xC1 HIS 85 HD2 -0.87 -0.01 -0.02 -0.04 6.97 6.03 3h9xC1 HIS 85 HE1 -0.28 -0.02 -0.04 -0.04 7.75 7.37 3h9xC1 ASN 87 HA 0.09 -0.07 0.23 -0.75 4.76 4.27 3h9xC1 ASN 87 HB2 0.14 0.08 0.07 -0.04 2.88 3.14 3h9xC1 ASN 87 HB3 0.45 -0.01 0.08 -0.04 2.79 3.27 3h9xC1 ASN 87 HD21 0.14 0.01 -0.00 -0.04 7.03 7.14 3h9xC1 ASN 87 HD22 0.10 0.06 0.01 -0.04 7.74 7.87 3h9xC1 LYS 88 H 0.10 0.13 0.10 -0.55 8.42 8.20 3h9xC1 LYS 88 HA 0.16 0.16 0.47 -0.75 4.32 4.35 3h9xC1 LYS 88 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 3h9xC1 LYS 88 HB3 0.07 0.02 0.13 -0.04 1.79 1.98 3h9xC1 LYS 88 HG2 0.08 0.10 0.02 -0.04 1.46 1.62 3h9xC1 LYS 88 HG3 0.06 -0.04 0.07 -0.04 1.46 1.51 3h9xC1 LYS 88 HD2 0.06 -0.04 0.03 -0.04 1.69 1.69 3h9xC1 LYS 88 HD3 0.08 0.05 -0.01 -0.04 1.68 1.75 3h9xC1 LYS 88 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 3h9xC1 LYS 88 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 3h9xC1 GLU 89 H 0.10 0.05 -0.19 -0.55 8.60 8.02 3h9xC1 GLU 89 HA -0.04 0.15 0.61 -0.75 4.29 4.25 3h9xC1 GLU 89 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 3h9xC1 GLU 89 HB3 -0.20 0.01 0.11 -0.04 1.99 1.87 3h9xC1 GLU 89 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 3h9xC1 GLU 89 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.22 3h9xC1 HIS 90 H 0.23 0.17 -0.27 -0.55 8.41 7.99 3h9xC1 HIS 90 HA -0.04 0.21 0.95 -0.75 4.63 5.01 3h9xC1 HIS 90 HB2 0.24 0.01 0.02 -0.04 3.26 3.50 3h9xC1 HIS 90 HB3 -0.12 0.03 0.08 -0.04 3.20 3.14 3h9xC1 HIS 90 HD2 0.09 -0.07 -0.11 -0.04 6.97 6.83 3h9xC1 HIS 90 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 3h9xC1 TRP 91 H 0.36 0.37 0.16 -0.55 7.97 8.31 3h9xC1 TRP 91 HA 0.10 0.27 1.15 -0.75 4.62 5.39 3h9xC1 TRP 91 HB2 0.09 0.10 -0.04 -0.04 3.23 3.34 3h9xC1 TRP 91 HB3 0.10 -0.05 -0.04 -0.04 3.23 3.20 3h9xC1 TRP 91 HD1 0.13 -0.04 -0.08 -0.04 7.22 7.18 3h9xC1 TRP 91 HE1 0.05 -0.03 -0.09 -0.04 10.20 10.09 3h9xC1 TRP 91 HE3 0.12 -0.03 -0.50 -0.04 7.59 7.14 3h9xC1 TRP 91 HZ2 0.13 0.03 -0.08 -0.04 7.44 7.48 3h9xC1 TRP 91 HZ3 0.18 0.10 -0.52 -0.04 7.13 6.84 3h9xC1 TRP 91 HH2 0.27 0.09 -0.45 -0.04 7.19 7.06 3h9xC1 ILE 92 H 0.32 0.53 0.33 -0.55 8.25 8.88 3h9xC1 ILE 92 HA 0.14 0.14 0.77 -0.75 4.18 4.48 3h9xC1 ILE 92 HB 0.08 0.05 -0.03 -0.04 1.89 1.95 3h9xC1 ILE 92 HG12 0.05 0.01 -0.50 -0.04 1.49 1.01 3h9xC1 ILE 92 HG13 0.03 -0.08 -0.19 -0.04 1.21 0.92 3h9xC1 ILE 92 HG23 0.07 -0.01 -0.28 -0.04 0.93 0.67 3h9xC1 ILE 92 HD13 0.05 0.02 0.02 -0.04 0.88 0.94 3h9xC1 THR 93 H 0.14 0.64 0.08 -0.55 8.28 8.59 3h9xC1 THR 93 HA 0.11 0.22 1.01 -0.75 4.39 4.98 3h9xC1 THR 93 HB 0.14 0.11 -0.12 -0.04 4.32 4.40 3h9xC1 THR 93 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.88 3h9xC1 VAL 94 H 0.05 0.81 0.32 -0.55 8.24 8.87 3h9xC1 VAL 94 HA 0.09 0.23 1.01 -0.75 4.13 4.70 3h9xC1 VAL 94 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 3h9xC1 VAL 94 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 3h9xC1 VAL 94 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.78 3h9xC1 LEU 95 H 0.12 0.74 0.32 -0.55 8.37 9.00 3h9xC1 LEU 95 HA -0.05 0.05 0.68 -0.75 4.35 4.27 3h9xC1 LEU 95 HB2 0.05 0.03 0.06 -0.04 1.64 1.73 3h9xC1 LEU 95 HB3 0.14 -0.05 0.24 -0.04 1.64 1.92 3h9xC1 LEU 95 HG -0.06 -0.04 -0.03 -0.04 1.64 1.46 3h9xC1 LEU 95 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.54 3h9xC1 LEU 95 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.74 3h9xC1 LEU 96 H -0.07 0.57 0.47 -0.55 8.37 8.80 3h9xC1 LEU 96 HA -0.03 0.04 0.60 -0.75 4.35 4.20 3h9xC1 LEU 96 HB2 -0.06 0.17 0.07 -0.04 1.64 1.78 3h9xC1 LEU 96 HB3 -0.03 -0.13 -0.02 -0.04 1.64 1.42 3h9xC1 LEU 96 HG -0.15 0.03 -0.17 -0.04 1.64 1.31 3h9xC1 LEU 96 HD13 -0.16 -0.03 -0.30 -0.04 0.93 0.40 3h9xC1 LEU 96 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.63 3h9xC1 ASN 97 H -0.01 0.18 0.20 -0.55 8.53 8.35 3h9xC1 ASN 97 HA -0.00 0.01 0.36 -0.75 4.76 4.37 3h9xC1 ASN 97 HB2 -0.02 0.25 0.36 -0.04 2.88 3.43 3h9xC1 ASN 97 HB3 -0.01 -0.03 0.25 -0.04 2.79 2.97 3h9xC1 ASN 97 HD21 -0.00 -0.22 -0.00 -0.04 7.03 6.76 3h9xC1 ASN 97 HD22 -0.02 0.16 -0.42 -0.04 7.74 7.43 3h9xC1 GLY 98 H -0.01 0.04 -0.07 -0.55 8.43 7.84 3h9xC1 GLY 98 HA2 0.01 0.19 0.77 -0.51 4.01 4.47 3h9xC1 GLY 98 HA3 0.02 0.13 0.19 -0.51 4.01 3.84 3h9xC1 PRO 99 HA -0.01 0.06 0.41 -0.51 4.44 4.39 3h9xC1 PRO 99 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 3h9xC1 PRO 99 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3h9xC1 PRO 99 HG2 0.01 0.17 -0.30 -0.04 2.03 1.87 3h9xC1 PRO 99 HG3 0.01 -0.02 -0.13 -0.04 2.03 1.85 3h9xC1 PRO 99 HD2 0.05 0.13 0.19 -0.04 3.68 4.01 3h9xC1 PRO 99 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 3h9xC1 LEU 100 H -0.00 0.09 -0.38 -0.55 8.37 7.53 3h9xC1 LEU 100 HA -0.02 0.05 0.55 -0.75 4.35 4.18 3h9xC1 LEU 100 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 3h9xC1 LEU 100 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 3h9xC1 LEU 100 HG -0.01 0.03 -0.14 -0.04 1.64 1.48 3h9xC1 LEU 100 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3h9xC1 LEU 100 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 3h9xC1 GLY 101 H -0.04 0.11 0.18 -0.55 8.43 8.14 3h9xC1 GLY 101 HA2 -0.05 0.16 0.51 -0.51 4.01 4.11 3h9xC1 GLY 101 HA3 -0.05 -0.04 0.37 -0.51 4.01 3.78 3h9xC1 ALA 102 H -0.10 0.22 0.19 -0.55 8.40 8.16 3h9xC1 ALA 102 HA -0.28 0.13 0.37 -0.75 4.34 3.81 3h9xC1 ALA 102 HB3 -0.22 0.03 0.10 -0.04 1.41 1.28 3h9xC1 LYS 103 H -0.15 0.08 -0.20 -0.55 8.42 7.60 3h9xC1 LYS 103 HA -0.14 0.11 0.40 -0.75 4.32 3.94 3h9xC1 LYS 103 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 3h9xC1 LYS 103 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 3h9xC1 LYS 103 HG2 0.01 0.01 -0.13 -0.04 1.46 1.30 3h9xC1 LYS 103 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 3h9xC1 LYS 103 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 3h9xC1 LYS 103 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 3h9xC1 LYS 103 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.84 3h9xC1 LYS 103 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 3h9xC1 GLU 104 H -0.08 0.05 -0.15 -0.55 8.60 7.87 3h9xC1 GLU 104 HA -0.02 0.04 0.36 -0.75 4.29 3.92 3h9xC1 GLU 104 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.10 3h9xC1 GLU 104 HB3 -0.04 0.08 0.11 -0.04 1.99 2.09 3h9xC1 GLU 104 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 3h9xC1 GLU 104 HG3 -0.01 0.03 -0.20 -0.04 2.34 2.12 3h9xC1 ILE 105 H -0.13 0.60 -0.33 -0.55 8.25 7.84 3h9xC1 ILE 105 HA -0.01 0.04 0.37 -0.75 4.18 3.83 3h9xC1 ILE 105 HB -0.20 0.05 0.07 -0.04 1.89 1.77 3h9xC1 ILE 105 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 3h9xC1 ILE 105 HG13 -0.06 0.08 -0.27 -0.04 1.21 0.92 3h9xC1 ILE 105 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 3h9xC1 ILE 105 HD13 -0.04 -0.01 -0.22 -0.04 0.88 0.56 3h9xC1 HIS 106 H -0.27 0.66 -0.05 -0.55 8.41 8.20 3h9xC1 HIS 106 HA -0.20 0.02 0.38 -0.75 4.63 4.07 3h9xC1 HIS 106 HB2 -0.06 0.10 0.20 -0.04 3.26 3.46 3h9xC1 HIS 106 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 3h9xC1 HIS 106 HD2 -0.85 -0.03 -0.04 -0.04 6.97 6.00 3h9xC1 HIS 106 HE1 -0.08 -0.05 -0.06 -0.04 7.75 7.52 3h9xC1 SER 107 H 0.07 0.45 -0.22 -0.55 8.46 8.21 3h9xC1 SER 107 HA 0.11 0.04 0.46 -0.75 4.49 4.35 3h9xC1 SER 107 HB2 0.05 -0.04 0.03 -0.04 3.95 3.96 3h9xC1 SER 107 HB3 0.06 -0.01 0.08 -0.04 3.93 4.01 3h9xC1 LEU 108 H 0.06 0.46 -0.17 -0.55 8.37 8.17 3h9xC1 LEU 108 HA 0.05 -0.01 0.42 -0.75 4.35 4.07 3h9xC1 LEU 108 HB2 0.06 0.12 0.15 -0.04 1.64 1.93 3h9xC1 LEU 108 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.59 3h9xC1 LEU 108 HG 0.02 0.15 0.08 -0.04 1.64 1.84 3h9xC1 LEU 108 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 3h9xC1 LEU 108 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3h9xC1 ILE 109 H 0.13 0.62 -0.17 -0.55 8.25 8.29 3h9xC1 ILE 109 HA 0.21 0.04 0.36 -0.75 4.18 4.04 3h9xC1 ILE 109 HB 0.31 0.17 0.08 -0.04 1.89 2.40 3h9xC1 ILE 109 HG12 0.15 0.49 0.03 -0.04 1.49 2.13 3h9xC1 ILE 109 HG13 0.14 -0.09 -0.09 -0.04 1.21 1.13 3h9xC1 ILE 109 HG23 0.28 -0.02 -0.10 -0.04 0.93 1.05 3h9xC1 ILE 109 HD13 0.38 -0.03 -0.09 -0.04 0.88 1.11 3h9xC1 GLU 110 H 0.18 0.37 -0.34 -0.55 8.60 8.26 3h9xC1 GLU 110 HA 0.23 0.02 0.46 -0.75 4.29 4.25 3h9xC1 GLU 110 HB2 0.20 0.04 0.14 -0.04 2.09 2.42 3h9xC1 GLU 110 HB3 0.13 0.16 0.23 -0.04 1.99 2.48 3h9xC1 GLU 110 HG2 0.11 -0.04 0.01 -0.04 2.34 2.38 3h9xC1 GLU 110 HG3 0.13 -0.03 -0.16 -0.04 2.34 2.24 3h9xC1 ASP 111 H 0.10 0.66 0.05 -0.55 8.40 8.66 3h9xC1 ASP 111 HA 0.06 -0.05 0.42 -0.75 4.63 4.31 3h9xC1 ASP 111 HB2 0.04 0.11 0.24 -0.04 2.71 3.06 3h9xC1 ASP 111 HB3 0.02 -0.03 0.05 -0.04 2.70 2.69 3h9xC1 SER 112 H 0.09 0.58 -0.14 -0.55 8.46 8.44 3h9xC1 SER 112 HA -0.04 0.11 0.51 -0.75 4.49 4.32 3h9xC1 SER 112 HB2 0.05 -0.01 0.24 -0.04 3.95 4.19 3h9xC1 SER 112 HB3 0.21 0.14 0.24 -0.04 3.93 4.48 3h9xC1 PHE 113 H 0.15 0.39 -0.27 -0.55 8.34 8.06 3h9xC1 PHE 113 HA -0.33 0.02 0.39 -0.75 4.62 3.94 3h9xC1 PHE 113 HB2 -0.66 0.14 0.16 -0.04 3.15 2.75 3h9xC1 PHE 113 HB3 -0.17 0.08 0.22 -0.04 3.06 3.15 3h9xC1 PHE 113 HD2 -1.35 0.00 -0.08 -0.04 7.28 5.82 3h9xC1 PHE 113 HE2 -0.32 -0.02 -0.06 -0.04 7.38 6.94 3h9xC1 PHE 113 HZ 0.07 -0.02 0.00 -0.04 7.32 7.34 3h9xC1 GLN 114 H 0.13 0.66 0.03 -0.55 8.47 8.73 3h9xC1 GLN 114 HA -0.06 -0.02 0.46 -0.75 4.36 3.98 3h9xC1 GLN 114 HB2 0.05 0.11 0.11 -0.04 2.15 2.37 3h9xC1 GLN 114 HB3 0.02 -0.07 0.02 -0.04 2.02 1.96 3h9xC1 GLN 114 HG2 0.18 0.13 0.05 -0.04 2.40 2.72 3h9xC1 GLN 114 HG3 0.09 -0.06 0.01 -0.04 2.39 2.38 3h9xC1 GLN 114 HE21 0.26 -0.03 -0.01 -0.04 6.97 7.15 3h9xC1 GLN 114 HE22 0.40 0.04 -0.01 -0.04 7.69 8.08 3h9xC1 LEU 115 H -0.01 0.51 -0.32 -0.55 8.37 8.01 3h9xC1 LEU 115 HA -0.04 -0.03 0.44 -0.75 4.35 3.96 3h9xC1 LEU 115 HB2 -0.04 0.35 0.14 -0.04 1.64 2.05 3h9xC1 LEU 115 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 3h9xC1 LEU 115 HG -0.08 -0.02 -0.24 -0.04 1.64 1.26 3h9xC1 LEU 115 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 3h9xC1 LEU 115 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 3h9xC1 THR 116 H -0.06 0.30 -0.64 -0.55 8.28 7.33 3h9xC1 THR 116 HA -0.04 0.14 0.84 -0.75 4.39 4.58 3h9xC1 THR 116 HB 0.19 -0.15 0.06 -0.04 4.32 4.38 3h9xC1 THR 116 HG23 0.12 0.02 -0.11 -0.04 1.22 1.21 3h9xC1 ARG 117 H -0.21 0.24 -0.27 -0.55 8.46 7.67 3h9xC1 ARG 117 HA -0.85 0.04 0.26 -0.75 4.34 3.03 3h9xC1 ARG 117 HB2 -0.20 0.18 0.20 -0.04 1.90 2.04 3h9xC1 ARG 117 HB3 -0.17 -0.04 0.09 -0.04 1.80 1.64 3h9xC1 ARG 117 HG2 -0.35 0.04 0.00 -0.04 1.67 1.32 3h9xC1 ARG 117 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 3h9xC1 ARG 117 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.13 3h9xC1 ARG 117 HD3 -0.16 -0.01 0.06 -0.04 3.22 3.06