============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 10.249 22.964 5.709 -99.200 -91.000 PHE 31 1.000 -6.947 19.332 9.670 -99.200 -91.000 HIS 35 0.900 -11.088 17.741 12.753 -99.200 -91.000 PHE 38 1.000 -1.870 15.826 17.536 -99.200 -91.000 TYR 48 0.840 -1.023 17.022 11.904 -99.200 -91.000 PHE 78 1.000 -0.938 20.969 14.556 -99.200 -91.000 PHE 84 1.000 12.809 15.345 14.176 -99.200 -91.000 TRP 112 1.040 13.337 16.848 2.592 -99.200 -91.000 TRP6 112 1.020 13.418 18.104 4.588 -99.200 -91.000 PHE 143 1.000 15.602 28.829 39.733 -99.200 -91.000 PHE 161 1.000 -0.323 32.870 18.208 -99.200 -91.000 HIS 173 0.900 -11.127 37.802 20.738 -99.200 -91.000 PHE 198 1.000 -3.799 38.488 34.302 -99.200 -91.000 HIS 200 0.900 -8.233 46.734 40.433 -99.200 -91.000 TRP 203 1.040 0.265 43.933 34.657 -99.200 -91.000 TRP6 203 1.020 2.397 43.701 33.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3uB1 MET 1 HA 0.00 -0.06 0.25 -0.75 4.52 3.96 3h3uB1 MET 1 HB2 0.01 0.08 0.07 -0.04 2.15 2.28 3h3uB1 MET 1 HB3 0.02 0.01 0.12 -0.04 2.03 2.14 3h3uB1 MET 1 HG2 0.01 0.07 0.01 -0.04 2.63 2.68 3h3uB1 MET 1 HG3 0.00 -0.31 -0.19 -0.04 2.56 2.02 3h3uB1 MET 1 HE3 0.01 0.03 0.02 -0.04 2.10 2.12 3h3uB1 ASP 2 H -0.01 0.15 0.10 -0.55 8.40 8.10 3h3uB1 ASP 2 HA -0.04 0.13 0.37 -0.75 4.63 4.34 3h3uB1 ASP 2 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 3h3uB1 ASP 2 HB3 -0.06 0.03 0.02 -0.04 2.70 2.65 3h3uB1 GLU 3 H -0.01 0.07 -0.15 -0.55 8.60 7.96 3h3uB1 GLU 3 HA -0.01 0.10 0.41 -0.75 4.29 4.04 3h3uB1 GLU 3 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 3h3uB1 GLU 3 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 3h3uB1 GLU 3 HG2 -0.01 0.03 0.00 -0.04 2.34 2.33 3h3uB1 GLU 3 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 3h3uB1 ILE 4 H 0.01 0.07 -0.22 -0.55 8.25 7.57 3h3uB1 ILE 4 HA 0.03 0.07 0.39 -0.75 4.18 3.92 3h3uB1 ILE 4 HB 0.03 0.16 0.16 -0.04 1.89 2.20 3h3uB1 ILE 4 HG12 0.03 0.02 0.05 -0.04 1.49 1.55 3h3uB1 ILE 4 HG13 0.02 -0.16 0.06 -0.04 1.21 1.09 3h3uB1 ILE 4 HG23 0.05 0.04 0.05 -0.04 0.93 1.03 3h3uB1 ILE 4 HD13 0.03 0.06 0.08 -0.04 0.88 1.01 3h3uB1 LEU 5 H 0.02 0.43 -0.16 -0.55 8.37 8.12 3h3uB1 LEU 5 HA 0.10 0.04 0.38 -0.75 4.35 4.12 3h3uB1 LEU 5 HB2 -0.02 0.05 0.10 -0.04 1.64 1.72 3h3uB1 LEU 5 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.53 3h3uB1 LEU 5 HG 0.03 0.14 -0.00 -0.04 1.64 1.76 3h3uB1 LEU 5 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 3h3uB1 LEU 5 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.76 3h3uB1 ALA 6 H -0.02 0.54 -0.18 -0.55 8.40 8.20 3h3uB1 ALA 6 HA -0.20 -0.01 0.34 -0.75 4.34 3.72 3h3uB1 ALA 6 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.35 3h3uB1 ARG 7 H 0.08 0.34 -0.59 -0.55 8.46 7.74 3h3uB1 ARG 7 HA 0.09 0.03 0.54 -0.75 4.34 4.25 3h3uB1 ARG 7 HB2 0.06 0.21 0.13 -0.04 1.90 2.25 3h3uB1 ARG 7 HB3 0.05 -0.07 0.09 -0.04 1.80 1.83 3h3uB1 ARG 7 HG2 0.04 -0.08 -0.01 -0.04 1.67 1.58 3h3uB1 ARG 7 HG3 0.04 0.30 0.01 -0.04 1.67 1.97 3h3uB1 ARG 7 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 3h3uB1 ARG 7 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 3h3uB1 ALA 8 H 0.24 0.38 -0.29 -0.55 8.40 8.17 3h3uB1 ALA 8 HA 0.07 0.25 0.54 -0.75 4.34 4.45 3h3uB1 ALA 8 HB3 0.06 -0.03 0.06 -0.04 1.41 1.46 3h3uB1 GLY 9 H 0.02 0.15 0.21 -0.55 8.43 8.25 3h3uB1 GLY 9 HA2 0.04 0.15 0.35 -0.51 4.01 4.04 3h3uB1 GLY 9 HA3 0.02 0.03 0.34 -0.51 4.01 3.90 3h3uB1 ILE 10 H -0.13 0.06 -0.27 -0.55 8.25 7.36 3h3uB1 ILE 10 HA 0.01 0.11 0.45 -0.75 4.18 3.99 3h3uB1 ILE 10 HB -0.15 -0.07 -0.01 -0.04 1.89 1.62 3h3uB1 ILE 10 HG12 0.08 0.03 0.00 -0.04 1.49 1.57 3h3uB1 ILE 10 HG13 0.15 -0.00 0.01 -0.04 1.21 1.33 3h3uB1 ILE 10 HG23 -1.02 0.01 -0.28 -0.04 0.93 -0.40 3h3uB1 ILE 10 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 3h3uB1 PHE 11 H -0.02 0.45 -0.57 -0.55 8.34 7.65 3h3uB1 PHE 11 HA 0.20 0.11 0.73 -0.75 4.62 4.91 3h3uB1 PHE 11 HB2 0.06 0.36 -0.03 -0.04 3.15 3.50 3h3uB1 PHE 11 HB3 0.09 -0.10 0.10 -0.04 3.06 3.11 3h3uB1 PHE 11 HD2 0.14 0.08 -0.06 -0.04 7.28 7.39 3h3uB1 PHE 11 HE2 -0.34 0.03 -0.12 -0.04 7.38 6.90 3h3uB1 PHE 11 HZ -0.27 -0.01 -0.15 -0.04 7.32 6.85 3h3uB1 GLN 12 H 0.11 0.26 -0.35 -0.55 8.47 7.94 3h3uB1 GLN 12 HA 0.11 0.01 0.44 -0.75 4.36 4.17 3h3uB1 GLN 12 HB2 0.07 0.01 0.13 -0.04 2.15 2.32 3h3uB1 GLN 12 HB3 0.06 0.09 0.18 -0.04 2.02 2.30 3h3uB1 GLN 12 HG2 0.04 -0.02 -0.23 -0.04 2.40 2.16 3h3uB1 GLN 12 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 3h3uB1 GLN 12 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3h3uB1 GLN 12 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 3h3uB1 GLY 13 H 0.08 0.16 0.24 -0.55 8.43 8.36 3h3uB1 GLY 13 HA2 0.05 -0.03 0.30 -0.51 4.01 3.81 3h3uB1 GLY 13 HA3 0.04 0.10 0.51 -0.51 4.01 4.16 3h3uB1 VAL 14 H 0.13 0.46 -0.06 -0.55 8.24 8.21 3h3uB1 VAL 14 HA 0.07 0.09 0.74 -0.75 4.13 4.28 3h3uB1 VAL 14 HB 0.28 0.15 -0.00 -0.04 2.12 2.50 3h3uB1 VAL 14 HG13 0.26 -0.00 -0.13 -0.04 0.97 1.06 3h3uB1 VAL 14 HG23 0.22 0.04 -0.34 -0.04 0.95 0.82 3h3uB1 GLU 15 H 0.05 0.12 0.12 -0.55 8.60 8.34 3h3uB1 GLU 15 HA 0.04 0.17 0.51 -0.75 4.29 4.26 3h3uB1 GLU 15 HB2 0.04 -0.01 0.19 -0.04 2.09 2.27 3h3uB1 GLU 15 HB3 0.03 -0.15 0.06 -0.04 1.99 1.89 3h3uB1 GLU 15 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 3h3uB1 GLU 15 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3h3uB1 PRO 16 HA -0.01 0.13 0.43 -0.51 4.44 4.48 3h3uB1 PRO 16 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 3h3uB1 PRO 16 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 3h3uB1 PRO 16 HG2 0.01 -0.04 0.11 -0.04 2.03 2.08 3h3uB1 PRO 16 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3h3uB1 PRO 16 HD2 0.03 0.04 0.29 -0.04 3.68 4.00 3h3uB1 PRO 16 HD3 0.03 0.28 0.25 -0.04 3.65 4.16 3h3uB1 SER 17 H 0.03 0.10 -0.35 -0.55 8.46 7.69 3h3uB1 SER 17 HA 0.01 0.13 0.53 -0.75 4.49 4.41 3h3uB1 SER 17 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 3h3uB1 SER 17 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 3h3uB1 ALA 18 H 0.08 0.28 -0.16 -0.55 8.40 8.06 3h3uB1 ALA 18 HA 0.21 0.13 0.62 -0.75 4.34 4.54 3h3uB1 ALA 18 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 3h3uB1 ILE 19 H 0.11 0.43 -0.13 -0.55 8.25 8.11 3h3uB1 ILE 19 HA -0.08 0.09 0.45 -0.75 4.18 3.89 3h3uB1 ILE 19 HB -0.12 0.08 0.13 -0.04 1.89 1.94 3h3uB1 ILE 19 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 3h3uB1 ILE 19 HG13 0.15 -0.01 -0.17 -0.04 1.21 1.14 3h3uB1 ILE 19 HG23 -0.82 -0.00 -0.14 -0.04 0.93 -0.06 3h3uB1 ILE 19 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 3h3uB1 ALA 20 H -0.04 0.52 -0.15 -0.55 8.40 8.18 3h3uB1 ALA 20 HA -0.11 0.01 0.40 -0.75 4.34 3.88 3h3uB1 ALA 20 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 3h3uB1 ALA 21 H 0.06 0.31 -0.43 -0.55 8.40 7.79 3h3uB1 ALA 21 HA 0.02 0.00 0.36 -0.75 4.34 3.97 3h3uB1 ALA 21 HB3 0.16 0.05 0.11 -0.04 1.41 1.69 3h3uB1 LEU 22 H -0.10 0.28 -0.61 -0.55 8.37 7.40 3h3uB1 LEU 22 HA -0.26 0.09 0.56 -0.75 4.35 3.99 3h3uB1 LEU 22 HB2 -0.88 0.11 0.08 -0.04 1.64 0.91 3h3uB1 LEU 22 HB3 -0.49 0.05 0.03 -0.04 1.64 1.19 3h3uB1 LEU 22 HG -1.66 -0.01 -0.05 -0.04 1.64 -0.13 3h3uB1 LEU 22 HD13 -1.11 -0.01 -0.12 -0.04 0.93 -0.36 3h3uB1 LEU 22 HD23 -0.32 -0.01 -0.09 -0.04 0.89 0.42 3h3uB1 THR 23 H -0.21 0.57 0.06 -0.55 8.28 8.15 3h3uB1 THR 23 HA -0.12 0.01 0.29 -0.75 4.39 3.81 3h3uB1 THR 23 HB -0.13 -0.00 0.16 -0.04 4.32 4.30 3h3uB1 THR 23 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.93 3h3uB1 LYS 24 H -0.07 0.53 -0.17 -0.55 8.42 8.16 3h3uB1 LYS 24 HA -0.04 0.00 0.29 -0.75 4.32 3.82 3h3uB1 LYS 24 HB2 -0.03 0.10 0.01 -0.04 1.87 1.91 3h3uB1 LYS 24 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.68 3h3uB1 LYS 24 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 3h3uB1 LYS 24 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 3h3uB1 LYS 24 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 3h3uB1 LYS 24 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3h3uB1 LYS 24 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3h3uB1 LYS 24 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3h3uB1 GLN 25 H -0.07 0.35 -0.60 -0.55 8.47 7.61 3h3uB1 GLN 25 HA -0.03 0.04 0.47 -0.75 4.36 4.09 3h3uB1 GLN 25 HB2 -0.07 0.18 0.09 -0.04 2.15 2.31 3h3uB1 GLN 25 HB3 -0.04 -0.11 0.14 -0.04 2.02 1.98 3h3uB1 GLN 25 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.27 3h3uB1 GLN 25 HG3 -0.02 0.08 -0.01 -0.04 2.39 2.40 3h3uB1 GLN 25 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 3h3uB1 GLN 25 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 3h3uB1 LEU 26 H -0.05 0.63 -0.31 -0.55 8.37 8.09 3h3uB1 LEU 26 HA -0.04 0.07 0.94 -0.75 4.35 4.57 3h3uB1 LEU 26 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 3h3uB1 LEU 26 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 3h3uB1 LEU 26 HG -0.10 0.21 -0.10 -0.04 1.64 1.62 3h3uB1 LEU 26 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.61 3h3uB1 LEU 26 HD23 -0.08 0.06 -0.11 -0.04 0.89 0.72 3h3uB1 GLN 27 H -0.02 0.14 0.19 -0.55 8.47 8.23 3h3uB1 GLN 27 HA -0.01 0.24 0.97 -0.75 4.36 4.80 3h3uB1 GLN 27 HB2 -0.02 0.00 -0.01 -0.04 2.15 2.08 3h3uB1 GLN 27 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.01 3h3uB1 GLN 27 HG2 -0.01 0.16 -0.06 -0.04 2.40 2.45 3h3uB1 GLN 27 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 3h3uB1 GLN 27 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.86 3h3uB1 GLN 27 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3h3uB1 PRO 28 HA 0.04 0.10 0.35 -0.51 4.44 4.43 3h3uB1 PRO 28 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.16 3h3uB1 PRO 28 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.95 3h3uB1 PRO 28 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 3h3uB1 PRO 28 HG3 0.01 0.06 0.00 -0.04 2.03 2.07 3h3uB1 PRO 28 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 3h3uB1 PRO 28 HD3 -0.00 0.28 0.27 -0.04 3.65 4.16 3h3uB1 VAL 29 H 0.09 0.55 0.36 -0.55 8.24 8.68 3h3uB1 VAL 29 HA -0.09 0.16 0.94 -0.75 4.13 4.39 3h3uB1 VAL 29 HB 0.06 0.02 0.10 -0.04 2.12 2.26 3h3uB1 VAL 29 HG13 -0.62 -0.01 -0.13 -0.04 0.97 0.17 3h3uB1 VAL 29 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 3h3uB1 ASP 30 H -0.21 0.17 0.15 -0.55 8.40 7.96 3h3uB1 ASP 30 HA -0.04 0.23 1.03 -0.75 4.63 5.10 3h3uB1 ASP 30 HB2 -0.11 -0.02 0.16 -0.04 2.71 2.69 3h3uB1 ASP 30 HB3 -0.07 0.00 -0.03 -0.04 2.70 2.56 3h3uB1 PHE 31 H 0.15 0.78 0.34 -0.55 8.34 9.06 3h3uB1 PHE 31 HA -0.21 0.20 0.96 -0.75 4.62 4.82 3h3uB1 PHE 31 HB2 -0.03 -0.07 0.12 -0.04 3.15 3.13 3h3uB1 PHE 31 HB3 -0.09 0.06 0.01 -0.04 3.06 3.00 3h3uB1 PHE 31 HD2 -0.18 0.03 -0.14 -0.04 7.28 6.95 3h3uB1 PHE 31 HE2 0.12 0.03 -0.11 -0.04 7.38 7.37 3h3uB1 PHE 31 HZ 0.20 -0.00 -0.13 -0.04 7.32 7.35 3h3uB1 PRO 32 HA 0.03 0.01 0.54 -0.51 4.44 4.51 3h3uB1 PRO 32 HB2 0.07 0.14 -0.06 -0.04 2.28 2.39 3h3uB1 PRO 32 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3h3uB1 PRO 32 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 3h3uB1 PRO 32 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 3h3uB1 PRO 32 HD2 -0.19 0.07 0.17 -0.04 3.68 3.70 3h3uB1 PRO 32 HD3 -0.21 0.28 0.25 -0.04 3.65 3.92 3h3uB1 ARG 33 H 0.03 0.03 0.06 -0.55 8.46 8.03 3h3uB1 ARG 33 HA 0.02 0.31 0.06 -0.75 4.34 3.97 3h3uB1 ARG 33 HB2 0.01 -0.12 -0.11 -0.04 1.90 1.64 3h3uB1 ARG 33 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 3h3uB1 ARG 33 HG2 -0.00 0.03 -0.22 -0.04 1.67 1.44 3h3uB1 ARG 33 HG3 -0.01 0.26 -0.16 -0.04 1.67 1.71 3h3uB1 ARG 33 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 3h3uB1 ARG 33 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 3h3uB1 GLY 34 H -0.01 0.42 0.01 -0.55 8.43 8.30 3h3uB1 GLY 34 HA2 -0.03 0.12 0.33 -0.51 4.01 3.91 3h3uB1 GLY 34 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.79 3h3uB1 HIS 35 H 0.10 0.23 -0.22 -0.55 8.41 7.98 3h3uB1 HIS 35 HA 0.00 0.10 0.63 -0.75 4.63 4.61 3h3uB1 HIS 35 HB2 0.06 0.02 -0.07 -0.04 3.26 3.24 3h3uB1 HIS 35 HB3 0.09 0.04 0.05 -0.04 3.20 3.33 3h3uB1 HIS 35 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 3h3uB1 HIS 35 HE1 0.25 0.04 -0.09 -0.04 7.75 7.90 3h3uB1 THR 36 H -0.50 0.17 0.13 -0.55 8.28 7.53 3h3uB1 THR 36 HA -0.21 0.12 0.80 -0.75 4.39 4.34 3h3uB1 THR 36 HB -0.22 -0.01 0.14 -0.04 4.32 4.18 3h3uB1 THR 36 HG23 -0.11 0.01 -0.33 -0.04 1.22 0.74 3h3uB1 VAL 37 H -0.27 0.45 0.32 -0.55 8.24 8.19 3h3uB1 VAL 37 HA 0.12 0.05 0.39 -0.75 4.13 3.94 3h3uB1 VAL 37 HB -0.57 -0.02 0.08 -0.04 2.12 1.58 3h3uB1 VAL 37 HG13 -0.37 -0.01 -0.17 -0.04 0.97 0.38 3h3uB1 VAL 37 HG23 -0.54 0.00 -0.09 -0.04 0.95 0.27 3h3uB1 PHE 38 H -0.49 0.29 0.20 -0.55 8.34 7.79 3h3uB1 PHE 38 HA 0.02 0.14 0.44 -0.75 4.62 4.46 3h3uB1 PHE 38 HB2 0.05 0.08 0.08 -0.04 3.15 3.32 3h3uB1 PHE 38 HB3 0.08 0.12 -0.02 -0.04 3.06 3.20 3h3uB1 PHE 38 HD2 0.02 0.10 -0.27 -0.04 7.28 7.09 3h3uB1 PHE 38 HE2 0.10 0.04 -0.27 -0.04 7.38 7.21 3h3uB1 PHE 38 HZ 0.21 -0.11 -0.19 -0.04 7.32 7.19 3h3uB1 ALA 39 H 0.17 0.18 0.13 -0.55 8.40 8.33 3h3uB1 ALA 39 HA 0.06 0.11 0.89 -0.75 4.34 4.65 3h3uB1 ALA 39 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3h3uB1 GLU 40 H 0.06 0.06 0.04 -0.55 8.60 8.22 3h3uB1 GLU 40 HA 0.08 0.19 0.30 -0.75 4.29 4.10 3h3uB1 GLU 40 HB2 0.03 -0.06 0.03 -0.04 2.09 2.05 3h3uB1 GLU 40 HB3 0.03 0.11 -0.04 -0.04 1.99 2.05 3h3uB1 GLU 40 HG2 0.06 -0.01 -0.47 -0.04 2.34 1.87 3h3uB1 GLU 40 HG3 0.04 -0.08 -0.13 -0.04 2.34 2.13 3h3uB1 GLY 41 H 0.03 0.65 0.27 -0.55 8.43 8.83 3h3uB1 GLY 41 HA2 0.01 -0.01 0.35 -0.51 4.01 3.86 3h3uB1 GLY 41 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 3h3uB1 GLU 42 H 0.04 0.34 -0.46 -0.55 8.60 7.97 3h3uB1 GLU 42 HA 0.02 0.07 0.44 -0.75 4.29 4.07 3h3uB1 GLU 42 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 3h3uB1 GLU 42 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 3h3uB1 GLU 42 HG2 0.04 0.00 0.01 -0.04 2.34 2.36 3h3uB1 GLU 42 HG3 0.06 0.07 -0.07 -0.04 2.34 2.35 3h3uB1 PRO 43 HA -0.02 0.02 0.31 -0.51 4.44 4.24 3h3uB1 PRO 43 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.25 3h3uB1 PRO 43 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3h3uB1 PRO 43 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 3h3uB1 PRO 43 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3h3uB1 PRO 43 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 3h3uB1 PRO 43 HD3 0.01 0.15 0.25 -0.04 3.65 4.02 3h3uB1 GLY 44 H -0.05 0.38 0.15 -0.55 8.43 8.35 3h3uB1 GLY 44 HA2 -0.12 0.10 0.98 -0.51 4.01 4.46 3h3uB1 GLY 44 HA3 -0.16 0.06 0.37 -0.51 4.01 3.77 3h3uB1 ASP 45 H -0.08 0.13 0.12 -0.55 8.40 8.01 3h3uB1 ASP 45 HA -0.09 0.41 0.69 -0.75 4.63 4.89 3h3uB1 ASP 45 HB2 -0.06 -0.03 0.22 -0.04 2.71 2.80 3h3uB1 ASP 45 HB3 -0.05 0.04 -0.18 -0.04 2.70 2.47 3h3uB1 ARG 46 H -0.13 0.20 0.10 -0.55 8.46 8.08 3h3uB1 ARG 46 HA -0.19 0.17 0.78 -0.75 4.34 4.35 3h3uB1 ARG 46 HB2 -0.30 0.05 -0.19 -0.04 1.90 1.42 3h3uB1 ARG 46 HB3 -0.15 -0.06 -0.22 -0.04 1.80 1.32 3h3uB1 ARG 46 HG2 -0.08 -0.10 -0.05 -0.04 1.67 1.39 3h3uB1 ARG 46 HG3 -0.33 0.05 -0.24 -0.04 1.67 1.10 3h3uB1 ARG 46 HD2 0.00 0.05 -0.11 -0.04 3.22 3.12 3h3uB1 ARG 46 HD3 -0.39 -0.00 -0.17 -0.04 3.22 2.61 3h3uB1 LEU 47 H -0.27 0.56 0.25 -0.55 8.37 8.36 3h3uB1 LEU 47 HA -0.14 0.22 0.81 -0.75 4.35 4.49 3h3uB1 LEU 47 HB2 -0.12 -0.11 -0.22 -0.04 1.64 1.14 3h3uB1 LEU 47 HB3 -0.19 -0.00 -0.18 -0.04 1.64 1.22 3h3uB1 LEU 47 HG -0.22 0.03 -0.07 -0.04 1.64 1.35 3h3uB1 LEU 47 HD13 -0.16 -0.01 -0.51 -0.04 0.93 0.21 3h3uB1 LEU 47 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 3h3uB1 TYR 48 H -0.18 0.57 0.26 -0.55 8.29 8.39 3h3uB1 TYR 48 HA -0.22 0.36 1.08 -0.75 4.56 5.03 3h3uB1 TYR 48 HB2 -2.09 -0.09 0.03 -0.04 3.06 0.87 3h3uB1 TYR 48 HB3 -0.48 0.04 -0.11 -0.04 2.98 2.40 3h3uB1 TYR 48 HD2 -0.21 0.12 -0.13 -0.04 7.15 6.89 3h3uB1 TYR 48 HE2 0.17 0.02 -0.15 -0.04 6.85 6.86 3h3uB1 ILE 49 H -0.02 0.71 0.28 -0.55 8.25 8.67 3h3uB1 ILE 49 HA 0.04 0.29 0.93 -0.75 4.18 4.68 3h3uB1 ILE 49 HB 0.05 -0.08 0.03 -0.04 1.89 1.86 3h3uB1 ILE 49 HG12 -0.05 -0.03 -0.21 -0.04 1.49 1.15 3h3uB1 ILE 49 HG13 -0.06 -0.02 -0.26 -0.04 1.21 0.83 3h3uB1 ILE 49 HG23 0.09 0.06 -0.13 -0.04 0.93 0.90 3h3uB1 ILE 49 HD13 0.06 0.02 -0.11 -0.04 0.88 0.81 3h3uB1 ILE 50 H 0.15 0.66 0.11 -0.55 8.25 8.62 3h3uB1 ILE 50 HA 0.16 0.05 0.64 -0.75 4.18 4.28 3h3uB1 ILE 50 HB 0.15 0.21 -0.09 -0.04 1.89 2.12 3h3uB1 ILE 50 HG12 0.28 -0.06 -0.28 -0.04 1.49 1.39 3h3uB1 ILE 50 HG13 0.39 0.00 -0.24 -0.04 1.21 1.32 3h3uB1 ILE 50 HG23 0.10 0.02 -0.53 -0.04 0.93 0.48 3h3uB1 ILE 50 HD13 0.07 0.00 -0.39 -0.04 0.88 0.52 3h3uB1 ILE 51 H 0.11 0.65 0.43 -0.55 8.25 8.88 3h3uB1 ILE 51 HA 0.07 0.10 0.91 -0.75 4.18 4.50 3h3uB1 ILE 51 HB 0.07 -0.00 0.14 -0.04 1.89 2.05 3h3uB1 ILE 51 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 3h3uB1 ILE 51 HG13 0.08 -0.05 -0.13 -0.04 1.21 1.07 3h3uB1 ILE 51 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.89 3h3uB1 ILE 51 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.73 3h3uB1 SER 52 H 0.08 0.38 0.37 -0.55 8.46 8.74 3h3uB1 SER 52 HA 0.06 0.16 0.71 -0.75 4.49 4.67 3h3uB1 SER 52 HB2 0.04 -0.00 0.10 -0.04 3.95 4.05 3h3uB1 SER 52 HB3 0.04 0.09 -0.04 -0.04 3.93 3.98 3h3uB1 GLY 53 H 0.05 0.13 0.16 -0.55 8.43 8.22 3h3uB1 GLY 53 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 3h3uB1 GLY 53 HA3 0.03 0.22 0.79 -0.51 4.01 4.53 3h3uB1 LYS 54 H -0.03 0.04 0.13 -0.55 8.42 8.00 3h3uB1 LYS 54 HA -0.03 0.42 1.04 -0.75 4.32 5.00 3h3uB1 LYS 54 HB2 -0.10 -0.13 0.07 -0.04 1.87 1.67 3h3uB1 LYS 54 HB3 -0.18 0.04 -0.07 -0.04 1.79 1.53 3h3uB1 LYS 54 HG2 -0.31 0.02 -0.08 -0.04 1.46 1.04 3h3uB1 LYS 54 HG3 -0.14 0.13 -0.06 -0.04 1.46 1.35 3h3uB1 LYS 54 HD2 0.02 -0.07 -0.61 -0.04 1.69 0.99 3h3uB1 LYS 54 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.42 3h3uB1 LYS 54 HE2 0.19 0.06 -0.03 -0.04 2.99 3.18 3h3uB1 LYS 54 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.98 3h3uB1 VAL 55 H -0.13 0.83 0.29 -0.55 8.24 8.67 3h3uB1 VAL 55 HA -0.25 0.05 1.05 -0.75 4.13 4.23 3h3uB1 VAL 55 HB -0.47 0.03 -0.03 -0.04 2.12 1.61 3h3uB1 VAL 55 HG13 -0.98 -0.02 -0.37 -0.04 0.97 -0.44 3h3uB1 VAL 55 HG23 -0.35 -0.01 -0.33 -0.04 0.95 0.22 3h3uB1 LYS 56 H -0.24 0.94 0.36 -0.55 8.42 8.92 3h3uB1 LYS 56 HA -0.16 0.16 0.92 -0.75 4.32 4.48 3h3uB1 LYS 56 HB2 -0.14 -0.06 0.06 -0.04 1.87 1.69 3h3uB1 LYS 56 HB3 -0.16 0.02 0.14 -0.04 1.79 1.75 3h3uB1 LYS 56 HG2 -0.12 -0.06 -0.45 -0.04 1.46 0.79 3h3uB1 LYS 56 HG3 -0.10 0.07 0.02 -0.04 1.46 1.41 3h3uB1 LYS 56 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.52 3h3uB1 LYS 56 HD3 -0.10 -0.10 -0.12 -0.04 1.68 1.32 3h3uB1 LYS 56 HE2 -0.07 -0.13 -0.31 -0.04 2.99 2.43 3h3uB1 LYS 56 HE3 -0.07 0.15 -0.08 -0.04 2.99 2.95 3h3uB1 ILE 57 H -0.11 0.57 0.35 -0.55 8.25 8.50 3h3uB1 ILE 57 HA -0.14 0.41 1.17 -0.75 4.18 4.86 3h3uB1 ILE 57 HB -0.03 -0.13 0.16 -0.04 1.89 1.85 3h3uB1 ILE 57 HG12 -0.13 0.03 -0.19 -0.04 1.49 1.15 3h3uB1 ILE 57 HG13 0.00 -0.02 -0.09 -0.04 1.21 1.07 3h3uB1 ILE 57 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.86 3h3uB1 ILE 57 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 3h3uB1 GLY 58 H -0.06 0.52 0.37 -0.55 8.43 8.72 3h3uB1 GLY 58 HA2 -0.03 0.15 0.93 -0.51 4.01 4.56 3h3uB1 GLY 58 HA3 -0.04 0.10 0.22 -0.51 4.01 3.77 3h3uB1 ARG 59 H -0.01 0.36 0.29 -0.55 8.46 8.55 3h3uB1 ARG 59 HA 0.01 0.12 0.94 -0.75 4.34 4.66 3h3uB1 ARG 59 HB2 0.01 0.06 0.20 -0.04 1.90 2.13 3h3uB1 ARG 59 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 3h3uB1 ARG 59 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.65 3h3uB1 ARG 59 HG3 -0.00 0.06 -0.31 -0.04 1.67 1.38 3h3uB1 ARG 59 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 3h3uB1 ARG 59 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3h3uB1 ARG 60 H 0.00 0.14 0.16 -0.55 8.46 8.21 3h3uB1 ARG 60 HA -0.01 0.16 0.61 -0.75 4.34 4.34 3h3uB1 ARG 60 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.95 3h3uB1 ARG 60 HB3 -0.00 0.10 -0.05 -0.04 1.80 1.80 3h3uB1 ARG 60 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.64 3h3uB1 ARG 60 HG3 -0.00 -0.08 -0.01 -0.04 1.67 1.53 3h3uB1 ARG 60 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 3h3uB1 ARG 60 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3h3uB1 ALA 61 H -0.01 0.70 0.32 -0.55 8.40 8.86 3h3uB1 ALA 61 HA -0.01 0.21 0.83 -0.75 4.34 4.62 3h3uB1 ALA 61 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.41 3h3uB1 PRO 62 HA -0.01 0.12 0.36 -0.51 4.44 4.40 3h3uB1 PRO 62 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 3h3uB1 PRO 62 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 3h3uB1 PRO 62 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 3h3uB1 PRO 62 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 3h3uB1 PRO 62 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3h3uB1 PRO 62 HD3 -0.01 0.21 0.26 -0.04 3.65 4.07 3h3uB1 ASP 63 H -0.01 0.07 -0.18 -0.55 8.40 7.73 3h3uB1 ASP 63 HA -0.01 0.15 0.47 -0.75 4.63 4.49 3h3uB1 ASP 63 HB2 -0.01 0.02 0.10 -0.04 2.71 2.79 3h3uB1 ASP 63 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 3h3uB1 GLY 64 H -0.01 0.39 -0.41 -0.55 8.43 7.86 3h3uB1 GLY 64 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 3h3uB1 GLY 64 HA3 -0.01 0.15 0.76 -0.51 4.01 4.40 3h3uB1 ARG 65 H -0.01 -0.07 -0.16 -0.55 8.46 7.67 3h3uB1 ARG 65 HA -0.02 0.12 0.57 -0.75 4.34 4.26 3h3uB1 ARG 65 HB2 -0.02 -0.10 0.00 -0.04 1.90 1.75 3h3uB1 ARG 65 HB3 -0.02 0.24 0.07 -0.04 1.80 2.05 3h3uB1 ARG 65 HG2 -0.01 -0.04 -0.16 -0.04 1.67 1.41 3h3uB1 ARG 65 HG3 -0.01 0.00 -0.03 -0.04 1.67 1.58 3h3uB1 ARG 65 HD2 -0.02 0.19 -0.31 -0.04 3.22 3.04 3h3uB1 ARG 65 HD3 -0.02 0.00 -0.15 -0.04 3.22 3.01 3h3uB1 GLU 66 H -0.03 0.17 0.14 -0.55 8.60 8.33 3h3uB1 GLU 66 HA -0.02 0.26 1.06 -0.75 4.29 4.84 3h3uB1 GLU 66 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 3h3uB1 GLU 66 HB3 -0.04 0.02 -0.17 -0.04 1.99 1.77 3h3uB1 GLU 66 HG2 -0.02 0.03 -0.26 -0.04 2.34 2.04 3h3uB1 GLU 66 HG3 -0.03 0.00 -0.15 -0.04 2.34 2.12 3h3uB1 ASN 67 H -0.02 0.49 0.22 -0.55 8.53 8.67 3h3uB1 ASN 67 HA -0.02 0.14 0.52 -0.75 4.76 4.64 3h3uB1 ASN 67 HB2 -0.01 -0.10 0.11 -0.04 2.88 2.83 3h3uB1 ASN 67 HB3 -0.02 0.06 -0.04 -0.04 2.79 2.76 3h3uB1 ASN 67 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 3h3uB1 ASN 67 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 3h3uB1 LEU 68 H -0.03 0.30 0.21 -0.55 8.37 8.31 3h3uB1 LEU 68 HA -0.05 0.08 0.55 -0.75 4.35 4.18 3h3uB1 LEU 68 HB2 -0.05 0.29 0.20 -0.04 1.64 2.04 3h3uB1 LEU 68 HB3 -0.04 -0.08 0.23 -0.04 1.64 1.71 3h3uB1 LEU 68 HG -0.04 -0.01 -0.39 -0.04 1.64 1.16 3h3uB1 LEU 68 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 3h3uB1 LEU 68 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 3h3uB1 LEU 69 H -0.03 0.52 0.57 -0.55 8.37 8.89 3h3uB1 LEU 69 HA -0.01 0.04 0.57 -0.75 4.35 4.19 3h3uB1 LEU 69 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 3h3uB1 LEU 69 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3h3uB1 LEU 69 HG -0.01 0.05 0.13 -0.04 1.64 1.77 3h3uB1 LEU 69 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 3h3uB1 LEU 69 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 3h3uB1 THR 70 H -0.02 0.33 0.28 -0.55 8.28 8.32 3h3uB1 THR 70 HA 0.00 0.19 0.44 -0.75 4.39 4.27 3h3uB1 THR 70 HB 0.02 0.05 -0.21 -0.04 4.32 4.14 3h3uB1 THR 70 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.98 3h3uB1 ILE 71 H 0.06 0.28 0.13 -0.55 8.25 8.17 3h3uB1 ILE 71 HA -0.09 0.21 0.91 -0.75 4.18 4.46 3h3uB1 ILE 71 HB -0.17 0.00 0.07 -0.04 1.89 1.75 3h3uB1 ILE 71 HG12 -0.14 0.04 -0.06 -0.04 1.49 1.29 3h3uB1 ILE 71 HG13 -0.09 -0.07 -0.49 -0.04 1.21 0.52 3h3uB1 ILE 71 HG23 -0.37 -0.00 -0.20 -0.04 0.93 0.32 3h3uB1 ILE 71 HD13 -0.19 -0.00 -0.11 -0.04 0.88 0.54 3h3uB1 MET 72 H -0.06 0.55 0.25 -0.55 8.47 8.66 3h3uB1 MET 72 HA 0.25 0.19 0.97 -0.75 4.52 5.17 3h3uB1 MET 72 HB2 -0.00 -0.06 -0.03 -0.04 2.15 2.01 3h3uB1 MET 72 HB3 0.16 0.05 -0.08 -0.04 2.03 2.11 3h3uB1 MET 72 HG2 0.02 -0.07 -0.14 -0.04 2.63 2.40 3h3uB1 MET 72 HG3 0.17 0.08 -0.12 -0.04 2.56 2.65 3h3uB1 MET 72 HE3 0.11 0.01 0.07 -0.04 2.10 2.24 3h3uB1 GLY 73 H 0.27 0.17 0.10 -0.55 8.43 8.42 3h3uB1 GLY 73 HA2 0.17 0.26 0.96 -0.51 4.01 4.89 3h3uB1 GLY 73 HA3 0.44 0.07 0.37 -0.51 4.01 4.39 3h3uB1 PRO 74 HA 0.09 0.01 0.04 -0.51 4.44 4.07 3h3uB1 PRO 74 HB2 0.06 0.00 0.02 -0.04 2.28 2.32 3h3uB1 PRO 74 HB3 0.06 0.32 0.07 -0.04 2.02 2.43 3h3uB1 PRO 74 HG2 0.08 0.02 0.11 -0.04 2.03 2.20 3h3uB1 PRO 74 HG3 0.08 -0.10 0.07 -0.04 2.03 2.04 3h3uB1 PRO 74 HD2 0.16 0.13 0.19 -0.04 3.68 4.11 3h3uB1 PRO 74 HD3 0.15 0.19 0.21 -0.04 3.65 4.17 3h3uB1 SER 75 H 0.08 0.66 0.22 -0.55 8.46 8.88 3h3uB1 SER 75 HA 0.08 0.09 0.35 -0.75 4.49 4.26 3h3uB1 SER 75 HB2 0.04 0.18 0.07 -0.04 3.95 4.19 3h3uB1 SER 75 HB3 0.06 -0.06 0.02 -0.04 3.93 3.90 3h3uB1 ASP 76 H 0.10 0.35 -0.86 -0.55 8.40 7.44 3h3uB1 ASP 76 HA 0.07 0.05 0.66 -0.75 4.63 4.65 3h3uB1 ASP 76 HB2 0.14 0.40 0.09 -0.04 2.71 3.30 3h3uB1 ASP 76 HB3 0.14 -0.03 0.03 -0.04 2.70 2.80 3h3uB1 MET 77 H 0.09 0.12 0.23 -0.55 8.47 8.37 3h3uB1 MET 77 HA 0.07 0.44 1.10 -0.75 4.52 5.38 3h3uB1 MET 77 HB2 0.05 -0.07 0.09 -0.04 2.15 2.18 3h3uB1 MET 77 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 3h3uB1 MET 77 HG2 -0.03 0.12 -0.07 -0.04 2.63 2.61 3h3uB1 MET 77 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 3h3uB1 MET 77 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 3h3uB1 PHE 78 H -0.14 0.62 0.29 -0.55 8.34 8.56 3h3uB1 PHE 78 HA 0.10 0.07 0.44 -0.75 4.62 4.48 3h3uB1 PHE 78 HB2 0.10 -0.03 0.01 -0.04 3.15 3.20 3h3uB1 PHE 78 HB3 0.04 0.12 -0.08 -0.04 3.06 3.11 3h3uB1 PHE 78 HD2 0.04 0.02 -0.31 -0.04 7.28 7.00 3h3uB1 PHE 78 HE2 -0.46 0.02 -0.23 -0.04 7.38 6.66 3h3uB1 PHE 78 HZ -0.56 0.02 -0.20 -0.04 7.32 6.54 3h3uB1 GLY 79 H 0.27 0.18 0.09 -0.55 8.43 8.43 3h3uB1 GLY 79 HA2 0.10 0.03 0.31 -0.51 4.01 3.94 3h3uB1 GLY 79 HA3 0.16 0.26 0.62 -0.51 4.01 4.54 3h3uB1 GLU 80 H 0.07 0.09 -0.27 -0.55 8.60 7.94 3h3uB1 GLU 80 HA -0.09 0.11 0.16 -0.75 4.29 3.72 3h3uB1 GLU 80 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 3h3uB1 GLU 80 HB3 0.00 0.02 -0.07 -0.04 1.99 1.89 3h3uB1 GLU 80 HG2 0.11 0.03 -0.22 -0.04 2.34 2.22 3h3uB1 GLU 80 HG3 0.09 0.07 -0.12 -0.04 2.34 2.34 3h3uB1 LEU 81 H 0.06 0.03 -0.33 -0.55 8.37 7.58 3h3uB1 LEU 81 HA 0.22 0.11 0.36 -0.75 4.35 4.29 3h3uB1 LEU 81 HB2 0.05 -0.01 -0.03 -0.04 1.64 1.62 3h3uB1 LEU 81 HB3 0.08 0.09 -0.01 -0.04 1.64 1.76 3h3uB1 LEU 81 HG 0.08 -0.11 -0.02 -0.04 1.64 1.55 3h3uB1 LEU 81 HD13 0.05 0.02 -0.04 -0.04 0.93 0.93 3h3uB1 LEU 81 HD23 0.12 0.02 -0.09 -0.04 0.89 0.89 3h3uB1 SER 82 H -0.03 0.16 -0.38 -0.55 8.46 7.66 3h3uB1 SER 82 HA -0.03 0.37 0.04 -0.75 4.49 4.11 3h3uB1 SER 82 HB2 -0.11 0.16 -0.13 -0.04 3.95 3.82 3h3uB1 SER 82 HB3 -0.10 0.13 -0.35 -0.04 3.93 3.57 3h3uB1 ILE 83 H -0.18 0.27 -0.80 -0.55 8.25 6.99 3h3uB1 ILE 83 HA -0.20 0.04 0.33 -0.75 4.18 3.59 3h3uB1 ILE 83 HB -0.33 -0.03 -0.11 -0.04 1.89 1.37 3h3uB1 ILE 83 HG12 -0.32 -0.01 -0.13 -0.04 1.49 0.99 3h3uB1 ILE 83 HG13 -0.27 -0.03 -0.05 -0.04 1.21 0.83 3h3uB1 ILE 83 HG23 -1.25 0.05 -0.20 -0.04 0.93 -0.51 3h3uB1 ILE 83 HD13 -0.19 -0.03 -0.21 -0.04 0.88 0.40 3h3uB1 PHE 84 H -0.08 0.26 -0.29 -0.55 8.34 7.67 3h3uB1 PHE 84 HA -0.00 0.13 0.78 -0.75 4.62 4.77 3h3uB1 PHE 84 HB2 -0.01 0.03 0.08 -0.04 3.15 3.22 3h3uB1 PHE 84 HB3 -0.00 -0.03 -0.01 -0.04 3.06 2.98 3h3uB1 PHE 84 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 3h3uB1 PHE 84 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.21 3h3uB1 PHE 84 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.22 3h3uB1 ASP 85 H 0.11 0.65 0.08 -0.55 8.40 8.70 3h3uB1 ASP 85 HA 0.05 0.17 0.81 -0.75 4.63 4.91 3h3uB1 ASP 85 HB2 0.06 -0.05 -0.02 -0.04 2.71 2.66 3h3uB1 ASP 85 HB3 0.06 -0.06 0.13 -0.04 2.70 2.79 3h3uB1 PRO 86 HA -0.04 0.13 0.65 -0.51 4.44 4.67 3h3uB1 PRO 86 HB2 -0.03 -0.11 0.07 -0.04 2.28 2.18 3h3uB1 PRO 86 HB3 -0.04 0.05 0.27 -0.04 2.02 2.25 3h3uB1 PRO 86 HG2 -0.01 -0.04 -0.02 -0.04 2.03 1.92 3h3uB1 PRO 86 HG3 -0.02 -0.03 0.01 -0.04 2.03 1.95 3h3uB1 PRO 86 HD2 0.02 0.11 -0.01 -0.04 3.68 3.76 3h3uB1 PRO 86 HD3 -0.00 0.14 -0.54 -0.04 3.65 3.20 3h3uB1 GLY 87 H -0.04 0.37 0.35 -0.55 8.43 8.56 3h3uB1 GLY 87 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 3h3uB1 GLY 87 HA3 -0.01 0.23 0.79 -0.51 4.01 4.51 3h3uB1 PRO 88 HA -0.02 0.16 0.17 -0.51 4.44 4.24 3h3uB1 PRO 88 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 3h3uB1 PRO 88 HB3 -0.00 0.18 0.07 -0.04 2.02 2.23 3h3uB1 PRO 88 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 3h3uB1 PRO 88 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 3h3uB1 PRO 88 HD2 -0.01 0.13 0.16 -0.04 3.68 3.93 3h3uB1 PRO 88 HD3 -0.01 0.08 0.23 -0.04 3.65 3.91 3h3uB1 ARG 89 H -0.03 0.49 0.10 -0.55 8.46 8.48 3h3uB1 ARG 89 HA -0.05 0.07 0.56 -0.75 4.34 4.17 3h3uB1 ARG 89 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 3h3uB1 ARG 89 HB3 -0.08 -0.08 0.07 -0.04 1.80 1.67 3h3uB1 ARG 89 HG2 -0.17 0.02 0.01 -0.04 1.67 1.50 3h3uB1 ARG 89 HG3 -0.11 0.21 -0.02 -0.04 1.67 1.71 3h3uB1 ARG 89 HD2 -0.65 0.02 -0.07 -0.04 3.22 2.48 3h3uB1 ARG 89 HD3 -1.25 -0.01 -0.07 -0.04 3.22 1.86 3h3uB1 THR 90 H 0.01 0.14 0.20 -0.55 8.28 8.08 3h3uB1 THR 90 HA 0.02 0.13 0.57 -0.75 4.39 4.35 3h3uB1 THR 90 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 3h3uB1 THR 90 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 3h3uB1 SER 91 H 0.09 0.07 -0.12 -0.55 8.46 7.96 3h3uB1 SER 91 HA 0.06 0.22 0.83 -0.75 4.49 4.85 3h3uB1 SER 91 HB2 0.08 0.04 0.05 -0.04 3.95 4.08 3h3uB1 SER 91 HB3 0.06 0.03 -0.16 -0.04 3.93 3.82 3h3uB1 SER 92 H 0.04 0.72 0.40 -0.55 8.46 9.07 3h3uB1 SER 92 HA 0.16 0.24 0.89 -0.75 4.49 5.02 3h3uB1 SER 92 HB2 -0.07 0.10 0.13 -0.04 3.95 4.07 3h3uB1 SER 92 HB3 0.02 -0.18 0.04 -0.04 3.93 3.76 3h3uB1 ALA 93 H -0.65 0.59 0.31 -0.55 8.40 8.10 3h3uB1 ALA 93 HA -0.45 0.40 1.08 -0.75 4.34 4.61 3h3uB1 ALA 93 HB3 -1.17 -0.04 -0.01 -0.04 1.41 0.14 3h3uB1 THR 94 H -0.34 0.79 0.30 -0.55 8.28 8.49 3h3uB1 THR 94 HA -0.25 0.18 1.07 -0.75 4.39 4.64 3h3uB1 THR 94 HB -0.16 -0.00 -0.03 -0.04 4.32 4.09 3h3uB1 THR 94 HG23 -0.11 0.04 -0.39 -0.04 1.22 0.73 3h3uB1 THR 95 H -0.13 0.64 0.25 -0.55 8.28 8.49 3h3uB1 THR 95 HA -0.19 0.02 0.63 -0.75 4.39 4.09 3h3uB1 THR 95 HB -0.04 0.21 0.09 -0.04 4.32 4.54 3h3uB1 THR 95 HG23 -0.12 0.01 -0.00 -0.04 1.22 1.06 3h3uB1 ILE 96 H -0.12 0.63 0.45 -0.55 8.25 8.67 3h3uB1 ILE 96 HA -0.08 0.11 0.72 -0.75 4.18 4.18 3h3uB1 ILE 96 HB -0.10 -0.04 0.02 -0.04 1.89 1.72 3h3uB1 ILE 96 HG12 -0.12 0.05 -0.06 -0.04 1.49 1.32 3h3uB1 ILE 96 HG13 -0.15 -0.05 -0.05 -0.04 1.21 0.92 3h3uB1 ILE 96 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 3h3uB1 ILE 96 HD13 -0.17 -0.00 -0.22 -0.04 0.88 0.45 3h3uB1 THR 97 H -0.05 0.22 0.19 -0.55 8.28 8.09 3h3uB1 THR 97 HA -0.01 0.21 0.86 -0.75 4.39 4.69 3h3uB1 THR 97 HB 0.00 -0.05 0.25 -0.04 4.32 4.47 3h3uB1 THR 97 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 3h3uB1 GLU 98 H 0.01 0.11 0.16 -0.55 8.60 8.33 3h3uB1 GLU 98 HA 0.04 0.17 0.61 -0.75 4.29 4.36 3h3uB1 GLU 98 HB2 0.02 -0.04 0.13 -0.04 2.09 2.17 3h3uB1 GLU 98 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 3h3uB1 GLU 98 HG2 0.01 0.04 0.05 -0.04 2.34 2.41 3h3uB1 GLU 98 HG3 0.02 -0.11 0.11 -0.04 2.34 2.31 3h3uB1 VAL 99 H 0.10 0.71 0.28 -0.55 8.24 8.78 3h3uB1 VAL 99 HA 0.07 0.30 1.06 -0.75 4.13 4.81 3h3uB1 VAL 99 HB 0.09 -0.02 0.02 -0.04 2.12 2.17 3h3uB1 VAL 99 HG13 0.11 0.01 -0.31 -0.04 0.97 0.74 3h3uB1 VAL 99 HG23 -0.03 -0.02 -0.31 -0.04 0.95 0.55 3h3uB1 ARG 100 H 0.10 0.52 0.33 -0.55 8.46 8.86 3h3uB1 ARG 100 HA 0.15 0.37 0.93 -0.75 4.34 5.02 3h3uB1 ARG 100 HB2 0.07 -0.12 0.21 -0.04 1.90 2.01 3h3uB1 ARG 100 HB3 0.07 0.04 0.04 -0.04 1.80 1.90 3h3uB1 ARG 100 HG2 0.05 0.08 -0.02 -0.04 1.67 1.74 3h3uB1 ARG 100 HG3 0.05 -0.04 -0.11 -0.04 1.67 1.53 3h3uB1 ARG 100 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 3h3uB1 ARG 100 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 3h3uB1 ALA 101 H 0.26 0.56 0.27 -0.55 8.40 8.94 3h3uB1 ALA 101 HA 0.16 0.11 1.05 -0.75 4.34 4.91 3h3uB1 ALA 101 HB3 0.28 0.01 -0.19 -0.04 1.41 1.47 3h3uB1 VAL 102 H 0.11 0.73 0.32 -0.55 8.24 8.84 3h3uB1 VAL 102 HA 0.06 0.16 0.84 -0.75 4.13 4.44 3h3uB1 VAL 102 HB 0.04 0.01 0.09 -0.04 2.12 2.21 3h3uB1 VAL 102 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.69 3h3uB1 VAL 102 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 3h3uB1 SER 103 H -0.02 0.24 0.17 -0.55 8.46 8.31 3h3uB1 SER 103 HA -0.29 0.33 1.07 -0.75 4.49 4.84 3h3uB1 SER 103 HB2 -0.06 -0.01 -0.15 -0.04 3.95 3.70 3h3uB1 SER 103 HB3 -0.10 -0.00 -0.02 -0.04 3.93 3.77 3h3uB1 MET 104 H -0.31 0.43 0.21 -0.55 8.47 8.25 3h3uB1 MET 104 HA -0.13 0.04 0.49 -0.75 4.52 4.16 3h3uB1 MET 104 HB2 -0.15 -0.02 -0.00 -0.04 2.15 1.94 3h3uB1 MET 104 HB3 -0.14 0.17 -0.04 -0.04 2.03 1.98 3h3uB1 MET 104 HG2 -0.18 0.04 -0.24 -0.04 2.63 2.21 3h3uB1 MET 104 HG3 -0.20 -0.12 0.06 -0.04 2.56 2.25 3h3uB1 MET 104 HE3 -0.14 -0.01 -0.16 -0.04 2.10 1.76 3h3uB1 ASP 105 H -0.10 0.10 0.16 -0.55 8.40 8.01 3h3uB1 ASP 105 HA -0.14 0.29 1.09 -0.75 4.63 5.11 3h3uB1 ASP 105 HB2 -0.07 0.08 0.23 -0.04 2.71 2.90 3h3uB1 ASP 105 HB3 -0.09 0.03 0.04 -0.04 2.70 2.65 3h3uB1 ARG 106 H -0.08 0.43 0.31 -0.55 8.46 8.56 3h3uB1 ARG 106 HA -0.08 0.11 0.41 -0.75 4.34 4.02 3h3uB1 ARG 106 HB2 -0.04 -0.07 0.19 -0.04 1.90 1.94 3h3uB1 ARG 106 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 3h3uB1 ARG 106 HG2 -0.11 0.18 0.18 -0.04 1.67 1.87 3h3uB1 ARG 106 HG3 -0.09 0.14 0.22 -0.04 1.67 1.90 3h3uB1 ARG 106 HD2 -0.05 0.09 0.09 -0.04 3.22 3.31 3h3uB1 ARG 106 HD3 -0.03 -0.11 0.07 -0.04 3.22 3.10 3h3uB1 ASP 107 H -0.03 0.10 -0.09 -0.55 8.40 7.83 3h3uB1 ASP 107 HA 0.00 0.10 0.45 -0.75 4.63 4.43 3h3uB1 ASP 107 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.66 3h3uB1 ASP 107 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.70 3h3uB1 ALA 108 H -0.03 0.06 -0.23 -0.55 8.40 7.66 3h3uB1 ALA 108 HA 0.01 0.07 0.38 -0.75 4.34 4.05 3h3uB1 ALA 108 HB3 -0.06 0.06 0.08 -0.04 1.41 1.45 3h3uB1 LEU 109 H -0.00 0.43 -0.18 -0.55 8.37 8.07 3h3uB1 LEU 109 HA 0.25 0.03 0.31 -0.75 4.35 4.19 3h3uB1 LEU 109 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 3h3uB1 LEU 109 HB3 0.00 0.10 0.16 -0.04 1.64 1.86 3h3uB1 LEU 109 HG 0.17 -0.05 -0.24 -0.04 1.64 1.48 3h3uB1 LEU 109 HD13 0.29 -0.01 -0.07 -0.04 0.93 1.10 3h3uB1 LEU 109 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.65 3h3uB1 ARG 110 H 0.05 0.85 0.06 -0.55 8.46 8.87 3h3uB1 ARG 110 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 3h3uB1 ARG 110 HB2 0.03 0.05 0.16 -0.04 1.90 2.10 3h3uB1 ARG 110 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 3h3uB1 ARG 110 HG2 0.04 -0.03 0.05 -0.04 1.67 1.68 3h3uB1 ARG 110 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 3h3uB1 ARG 110 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 3h3uB1 ARG 110 HD3 0.02 0.02 0.00 -0.04 3.22 3.23 3h3uB1 SER 111 H 0.08 0.69 -0.18 -0.55 8.46 8.50 3h3uB1 SER 111 HA 0.06 -0.01 0.46 -0.75 4.49 4.25 3h3uB1 SER 111 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 3h3uB1 SER 111 HB3 0.09 0.12 0.10 -0.04 3.93 4.20 3h3uB1 TRP 112 H 0.28 0.37 -0.42 -0.55 7.97 7.65 3h3uB1 TRP 112 HA 0.02 0.04 0.49 -0.75 4.62 4.41 3h3uB1 TRP 112 HB2 0.02 0.09 0.10 -0.04 3.23 3.40 3h3uB1 TRP 112 HB3 0.02 0.16 0.22 -0.04 3.23 3.60 3h3uB1 TRP 112 HD1 0.03 -0.00 -0.00 -0.04 7.22 7.20 3h3uB1 TRP 112 HE1 0.05 0.20 0.01 -0.04 10.20 10.42 3h3uB1 TRP 112 HE3 0.04 0.02 -0.04 -0.04 7.59 7.56 3h3uB1 TRP 112 HZ2 0.18 -0.08 -0.29 -0.04 7.44 7.22 3h3uB1 TRP 112 HZ3 0.04 0.01 -0.09 -0.04 7.13 7.05 3h3uB1 TRP 112 HH2 0.25 0.10 -0.11 -0.04 7.19 7.40 3h3uB1 ILE 113 H 0.11 0.61 0.07 -0.55 8.25 8.50 3h3uB1 ILE 113 HA -0.33 0.08 0.61 -0.75 4.18 3.79 3h3uB1 ILE 113 HB -0.11 -0.09 0.04 -0.04 1.89 1.68 3h3uB1 ILE 113 HG12 0.06 0.16 0.10 -0.04 1.49 1.76 3h3uB1 ILE 113 HG13 -0.00 0.07 -0.26 -0.04 1.21 0.98 3h3uB1 ILE 113 HG23 -0.15 0.02 -0.05 -0.04 0.93 0.70 3h3uB1 ILE 113 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 3h3uB1 ALA 114 H 0.03 0.32 -0.52 -0.55 8.40 7.67 3h3uB1 ALA 114 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 3h3uB1 ALA 114 HB3 0.02 0.08 0.09 -0.04 1.41 1.56 3h3uB1 ASP 115 H -0.03 0.26 -0.41 -0.55 8.40 7.67 3h3uB1 ASP 115 HA -0.02 0.16 0.81 -0.75 4.63 4.82 3h3uB1 ASP 115 HB2 -0.00 0.09 0.04 -0.04 2.71 2.80 3h3uB1 ASP 115 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.72 3h3uB1 ARG 116 H -0.12 0.29 -0.48 -0.55 8.46 7.60 3h3uB1 ARG 116 HA -0.10 0.18 0.99 -0.75 4.34 4.65 3h3uB1 ARG 116 HB2 -0.42 0.06 0.23 -0.04 1.90 1.73 3h3uB1 ARG 116 HB3 -0.24 -0.14 0.13 -0.04 1.80 1.50 3h3uB1 ARG 116 HG2 -0.09 0.04 -0.20 -0.04 1.67 1.38 3h3uB1 ARG 116 HG3 -0.12 -0.02 -0.25 -0.04 1.67 1.23 3h3uB1 ARG 116 HD2 -0.52 0.14 0.02 -0.04 3.22 2.83 3h3uB1 ARG 116 HD3 -0.17 -0.14 0.01 -0.04 3.22 2.88 3h3uB1 PRO 117 HA -0.08 0.10 0.44 -0.51 4.44 4.39 3h3uB1 PRO 117 HB2 -0.05 0.00 -0.01 -0.04 2.28 2.18 3h3uB1 PRO 117 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3h3uB1 PRO 117 HG2 -0.04 0.04 0.03 -0.04 2.03 2.02 3h3uB1 PRO 117 HG3 -0.04 0.13 0.01 -0.04 2.03 2.08 3h3uB1 PRO 117 HD2 -0.06 0.07 0.14 -0.04 3.68 3.80 3h3uB1 PRO 117 HD3 -0.06 0.25 -0.56 -0.04 3.65 3.24 3h3uB1 GLU 118 H -0.09 0.16 -0.30 -0.55 8.60 7.82 3h3uB1 GLU 118 HA -0.05 0.07 0.39 -0.75 4.29 3.94 3h3uB1 GLU 118 HB2 -0.08 0.03 -0.04 -0.04 2.09 1.96 3h3uB1 GLU 118 HB3 -0.05 0.03 0.08 -0.04 1.99 2.02 3h3uB1 GLU 118 HG2 -0.04 0.03 0.04 -0.04 2.34 2.34 3h3uB1 GLU 118 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.29 3h3uB1 ILE 119 H -0.18 0.46 -0.32 -0.55 8.25 7.66 3h3uB1 ILE 119 HA -0.13 0.08 0.42 -0.75 4.18 3.79 3h3uB1 ILE 119 HB -0.47 0.17 0.11 -0.04 1.89 1.66 3h3uB1 ILE 119 HG12 -0.25 -0.04 -0.04 -0.04 1.49 1.12 3h3uB1 ILE 119 HG13 -0.31 -0.08 0.03 -0.04 1.21 0.81 3h3uB1 ILE 119 HG23 -0.57 0.01 -0.10 -0.04 0.93 0.22 3h3uB1 ILE 119 HD13 -1.05 0.02 -0.05 -0.04 0.88 -0.24 3h3uB1 SER 120 H -0.12 0.27 -0.07 -0.55 8.46 7.99 3h3uB1 SER 120 HA -0.03 0.06 0.43 -0.75 4.49 4.19 3h3uB1 SER 120 HB2 -0.05 0.09 0.14 -0.04 3.95 4.08 3h3uB1 SER 120 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.90 3h3uB1 GLU 121 H -0.06 0.35 -0.22 -0.55 8.60 8.12 3h3uB1 GLU 121 HA -0.04 0.03 0.34 -0.75 4.29 3.86 3h3uB1 GLU 121 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 3h3uB1 GLU 121 HB3 -0.04 0.14 0.10 -0.04 1.99 2.15 3h3uB1 GLU 121 HG2 -0.03 -0.01 -0.09 -0.04 2.34 2.18 3h3uB1 GLU 121 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.29 3h3uB1 GLN 122 H -0.04 0.36 -0.18 -0.55 8.47 8.06 3h3uB1 GLN 122 HA -0.02 0.01 0.49 -0.75 4.36 4.09 3h3uB1 GLN 122 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 3h3uB1 GLN 122 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 3h3uB1 GLN 122 HG2 0.03 0.07 -0.20 -0.04 2.40 2.26 3h3uB1 GLN 122 HG3 0.02 0.04 -0.14 -0.04 2.39 2.27 3h3uB1 GLN 122 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 3h3uB1 GLN 122 HE22 0.03 0.27 0.02 -0.04 7.69 7.97 3h3uB1 LEU 123 H -0.03 0.57 -0.19 -0.55 8.37 8.17 3h3uB1 LEU 123 HA -0.01 0.05 0.45 -0.75 4.35 4.10 3h3uB1 LEU 123 HB2 -0.03 0.14 0.20 -0.04 1.64 1.90 3h3uB1 LEU 123 HB3 -0.10 -0.08 -0.01 -0.04 1.64 1.41 3h3uB1 LEU 123 HG 0.03 0.22 0.04 -0.04 1.64 1.89 3h3uB1 LEU 123 HD13 0.25 -0.04 -0.09 -0.04 0.93 1.01 3h3uB1 LEU 123 HD23 0.19 0.00 0.01 -0.04 0.89 1.05 3h3uB1 LEU 124 H -0.07 0.58 -0.11 -0.55 8.37 8.22 3h3uB1 LEU 124 HA -0.13 -0.00 0.49 -0.75 4.35 3.96 3h3uB1 LEU 124 HB2 -0.05 0.19 0.17 -0.04 1.64 1.90 3h3uB1 LEU 124 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.48 3h3uB1 LEU 124 HG -0.09 0.08 0.06 -0.04 1.64 1.65 3h3uB1 LEU 124 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 3h3uB1 LEU 124 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 3h3uB1 ARG 125 H -0.04 0.46 -0.19 -0.55 8.46 8.14 3h3uB1 ARG 125 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 3h3uB1 ARG 125 HB2 -0.02 0.16 0.24 -0.04 1.90 2.24 3h3uB1 ARG 125 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.71 3h3uB1 ARG 125 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 3h3uB1 ARG 125 HG3 -0.02 0.24 0.08 -0.04 1.67 1.93 3h3uB1 ARG 125 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 3h3uB1 ARG 125 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3h3uB1 VAL 126 H -0.02 0.71 -0.05 -0.55 8.24 8.33 3h3uB1 VAL 126 HA -0.01 0.00 0.41 -0.75 4.13 3.78 3h3uB1 VAL 126 HB -0.00 0.07 0.18 -0.04 2.12 2.32 3h3uB1 VAL 126 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 3h3uB1 VAL 126 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 3h3uB1 LEU 127 H -0.07 0.75 -0.05 -0.55 8.37 8.44 3h3uB1 LEU 127 HA -0.05 -0.01 0.45 -0.75 4.35 3.99 3h3uB1 LEU 127 HB2 -0.22 0.17 0.14 -0.04 1.64 1.69 3h3uB1 LEU 127 HB3 -0.16 0.04 0.11 -0.04 1.64 1.59 3h3uB1 LEU 127 HG -0.12 -0.04 -0.07 -0.04 1.64 1.37 3h3uB1 LEU 127 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 3h3uB1 LEU 127 HD23 -0.47 -0.00 -0.06 -0.04 0.89 0.32 3h3uB1 ALA 128 H -0.06 0.70 -0.16 -0.55 8.40 8.34 3h3uB1 ALA 128 HA -0.04 -0.00 0.48 -0.75 4.34 4.03 3h3uB1 ALA 128 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 3h3uB1 ARG 129 H -0.02 0.60 -0.15 -0.55 8.46 8.34 3h3uB1 ARG 129 HA -0.01 0.01 0.56 -0.75 4.34 4.15 3h3uB1 ARG 129 HB2 -0.01 0.12 0.16 -0.04 1.90 2.13 3h3uB1 ARG 129 HB3 -0.00 0.10 0.13 -0.04 1.80 1.98 3h3uB1 ARG 129 HG2 0.00 -0.08 0.05 -0.04 1.67 1.60 3h3uB1 ARG 129 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 3h3uB1 ARG 129 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3h3uB1 ARG 129 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19 3h3uB1 ARG 130 H -0.01 0.47 -0.30 -0.55 8.46 8.07 3h3uB1 ARG 130 HA 0.00 0.02 0.52 -0.75 4.34 4.13 3h3uB1 ARG 130 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 3h3uB1 ARG 130 HB3 -0.01 0.17 0.19 -0.04 1.80 2.12 3h3uB1 ARG 130 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.42 3h3uB1 ARG 130 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 3h3uB1 ARG 130 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h3uB1 ARG 130 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 3h3uB1 LEU 131 H -0.01 0.39 -0.25 -0.55 8.37 7.95 3h3uB1 LEU 131 HA -0.00 0.02 0.49 -0.75 4.35 4.10 3h3uB1 LEU 131 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 3h3uB1 LEU 131 HB3 -0.01 0.17 0.16 -0.04 1.64 1.91 3h3uB1 LEU 131 HG -0.01 -0.03 -0.11 -0.04 1.64 1.46 3h3uB1 LEU 131 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 3h3uB1 LEU 131 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3h3uB1 ARG 132 H -0.00 0.38 -0.29 -0.55 8.46 7.99 3h3uB1 ARG 132 HA 0.00 0.03 0.53 -0.75 4.34 4.15 3h3uB1 ARG 132 HB2 0.00 0.16 0.17 -0.04 1.90 2.18 3h3uB1 ARG 132 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 3h3uB1 ARG 132 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 3h3uB1 ARG 132 HG3 -0.01 0.23 0.10 -0.04 1.67 1.95 3h3uB1 ARG 132 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 3h3uB1 ARG 132 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 3h3uB1 ARG 133 H 0.00 0.40 -0.19 -0.55 8.46 8.12 3h3uB1 ARG 133 HA 0.01 0.05 0.53 -0.75 4.34 4.17 3h3uB1 ARG 133 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 3h3uB1 ARG 133 HB3 0.01 -0.03 0.04 -0.04 1.80 1.79 3h3uB1 ARG 133 HG2 0.01 -0.06 0.04 -0.04 1.67 1.61 3h3uB1 ARG 133 HG3 0.00 0.38 0.16 -0.04 1.67 2.17 3h3uB1 ARG 133 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3h3uB1 ARG 133 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3h3uB1 THR 134 H 0.01 0.53 -0.15 -0.55 8.28 8.12 3h3uB1 THR 134 HA 0.01 0.05 0.45 -0.75 4.39 4.15 3h3uB1 THR 134 HB 0.01 0.08 0.12 -0.04 4.32 4.48 3h3uB1 THR 134 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 3h3uB1 ASN 135 H 0.01 0.41 -0.34 -0.55 8.53 8.06 3h3uB1 ASN 135 HA 0.00 0.03 0.48 -0.75 4.76 4.52 3h3uB1 ASN 135 HB2 0.01 0.10 0.26 -0.04 2.88 3.21 3h3uB1 ASN 135 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 3h3uB1 ASN 135 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 3h3uB1 ASN 135 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 3h3uB1 ASN 136 H 0.02 0.51 -0.02 -0.55 8.53 8.49 3h3uB1 ASN 136 HA 0.04 0.01 0.58 -0.75 4.76 4.64 3h3uB1 ASN 136 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 3h3uB1 ASN 136 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 3h3uB1 ASN 136 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3h3uB1 ASN 136 HD22 0.02 -0.08 0.04 -0.04 7.74 7.68 3h3uB1 ASN 137 H 0.01 0.27 -0.60 -0.55 8.53 7.66 3h3uB1 ASN 137 HA 0.01 0.05 0.59 -0.75 4.76 4.66 3h3uB1 ASN 137 HB2 0.01 0.32 0.19 -0.04 2.88 3.36 3h3uB1 ASN 137 HB3 0.00 0.10 0.14 -0.04 2.79 3.00 3h3uB1 ASN 137 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3h3uB1 ASN 137 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 3h3uB1 LEU 138 H -0.00 0.57 -0.05 -0.55 8.37 8.33 3h3uB1 LEU 138 HA -0.03 0.02 0.46 -0.75 4.35 4.04 3h3uB1 LEU 138 HB2 -0.02 0.04 0.17 -0.04 1.64 1.79 3h3uB1 LEU 138 HB3 -0.02 0.25 0.26 -0.04 1.64 2.09 3h3uB1 LEU 138 HG -0.07 -0.03 -0.20 -0.04 1.64 1.30 3h3uB1 LEU 138 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 3h3uB1 LEU 138 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 3h3uB1 ALA 139 H 0.01 0.50 -0.07 -0.55 8.40 8.29 3h3uB1 ALA 139 HA -0.06 -0.00 0.37 -0.75 4.34 3.89 3h3uB1 ALA 139 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 3h3uB1 ASP 140 H 0.05 0.54 -0.27 -0.55 8.40 8.18 3h3uB1 ASP 140 HA 0.15 -0.01 0.38 -0.75 4.63 4.40 3h3uB1 ASP 140 HB2 0.06 0.02 0.16 -0.04 2.71 2.90 3h3uB1 ASP 140 HB3 0.03 0.14 0.15 -0.04 2.70 2.98 3h3uB1 LEU 141 H -0.01 0.44 -0.32 -0.55 8.37 7.93 3h3uB1 LEU 141 HA -0.01 -0.00 0.30 -0.75 4.35 3.89 3h3uB1 LEU 141 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 3h3uB1 LEU 141 HB3 -0.05 0.02 0.04 -0.04 1.64 1.61 3h3uB1 LEU 141 HG -0.03 -0.04 0.00 -0.04 1.64 1.53 3h3uB1 LEU 141 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3h3uB1 LEU 141 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 3h3uB1 ILE 142 H -0.17 0.64 -0.11 -0.55 8.25 8.06 3h3uB1 ILE 142 HA -0.19 -0.03 0.41 -0.75 4.18 3.62 3h3uB1 ILE 142 HB -0.79 0.15 0.17 -0.04 1.89 1.38 3h3uB1 ILE 142 HG12 -0.19 -0.08 0.03 -0.04 1.49 1.21 3h3uB1 ILE 142 HG13 -0.19 0.24 0.03 -0.04 1.21 1.26 3h3uB1 ILE 142 HG23 -0.62 -0.04 -0.13 -0.04 0.93 0.10 3h3uB1 ILE 142 HD13 -0.20 -0.04 -0.06 -0.04 0.88 0.54 3h3uB1 PHE 143 H -0.20 0.41 -0.28 -0.55 8.34 7.71 3h3uB1 PHE 143 HA 0.00 0.04 0.58 -0.75 4.62 4.49 3h3uB1 PHE 143 HB2 0.00 0.07 0.19 -0.04 3.15 3.38 3h3uB1 PHE 143 HB3 0.00 -0.09 0.15 -0.04 3.06 3.08 3h3uB1 PHE 143 HD2 0.00 0.06 -0.02 -0.04 7.28 7.28 3h3uB1 PHE 143 HE2 0.00 -0.06 -0.02 -0.04 7.38 7.26 3h3uB1 PHE 143 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.22 3h3uB1 THR 144 H 0.01 0.66 -0.35 -0.55 8.28 8.05 3h3uB1 THR 144 HA 0.05 -0.01 0.59 -0.75 4.39 4.27 3h3uB1 THR 144 HB 0.00 0.16 -0.08 -0.04 4.32 4.36 3h3uB1 THR 144 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.11 3h3uB1 ASP 145 H 0.02 0.05 0.13 -0.55 8.40 8.05 3h3uB1 ASP 145 HA 0.00 0.17 0.48 -0.75 4.63 4.54 3h3uB1 ASP 145 HB2 0.00 -0.06 0.21 -0.04 2.71 2.82 3h3uB1 ASP 145 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 3h3uB1 VAL 146 H -0.01 0.13 0.20 -0.55 8.24 8.01 3h3uB1 VAL 146 HA -0.01 0.17 0.43 -0.75 4.13 3.95 3h3uB1 VAL 146 HB -0.01 0.00 0.16 -0.04 2.12 2.23 3h3uB1 VAL 146 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 3h3uB1 VAL 146 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 3h3uB1 PRO 147 HA -0.01 0.10 0.50 -0.51 4.44 4.52 3h3uB1 PRO 147 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 3h3uB1 PRO 147 HB3 -0.03 0.07 0.07 -0.04 2.02 2.08 3h3uB1 PRO 147 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 3h3uB1 PRO 147 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 3h3uB1 PRO 147 HD2 -0.01 0.02 0.05 -0.04 3.68 3.71 3h3uB1 PRO 147 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 3h3uB1 GLY 148 H -0.02 0.08 -0.35 -0.55 8.43 7.60 3h3uB1 GLY 148 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 3h3uB1 GLY 148 HA3 -0.02 0.04 0.23 -0.51 4.01 3.76 3h3uB1 ARG 149 H -0.02 0.41 -0.37 -0.55 8.46 7.92 3h3uB1 ARG 149 HA -0.02 0.09 0.47 -0.75 4.34 4.12 3h3uB1 ARG 149 HB2 -0.02 0.07 0.17 -0.04 1.90 2.07 3h3uB1 ARG 149 HB3 -0.02 -0.05 -0.00 -0.04 1.80 1.68 3h3uB1 ARG 149 HG2 -0.02 0.10 0.02 -0.04 1.67 1.73 3h3uB1 ARG 149 HG3 -0.02 0.35 -0.07 -0.04 1.67 1.89 3h3uB1 ARG 149 HD2 -0.03 -0.13 -0.01 -0.04 3.22 3.01 3h3uB1 ARG 149 HD3 -0.03 -0.10 -0.04 -0.04 3.22 3.01 3h3uB1 VAL 150 H -0.01 0.36 -0.04 -0.55 8.24 7.99 3h3uB1 VAL 150 HA -0.02 0.06 0.42 -0.75 4.13 3.84 3h3uB1 VAL 150 HB 0.03 0.07 0.14 -0.04 2.12 2.31 3h3uB1 VAL 150 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 3h3uB1 VAL 150 HG23 -0.00 0.04 0.07 -0.04 0.95 1.02 3h3uB1 ALA 151 H -0.03 0.51 -0.22 -0.55 8.40 8.11 3h3uB1 ALA 151 HA -0.16 -0.00 0.42 -0.75 4.34 3.84 3h3uB1 ALA 151 HB3 -0.16 0.03 0.06 -0.04 1.41 1.29 3h3uB1 LYS 152 H -0.07 0.54 -0.16 -0.55 8.42 8.18 3h3uB1 LYS 152 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 3h3uB1 LYS 152 HB2 -0.03 0.19 0.21 -0.04 1.87 2.19 3h3uB1 LYS 152 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 3h3uB1 LYS 152 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 3h3uB1 LYS 152 HG3 -0.04 0.14 0.11 -0.04 1.46 1.63 3h3uB1 LYS 152 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 3h3uB1 LYS 152 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.54 3h3uB1 LYS 152 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 3h3uB1 LYS 152 HE3 0.02 0.12 -0.12 -0.04 2.99 2.97 3h3uB1 GLN 153 H -0.04 0.50 -0.19 -0.55 8.47 8.20 3h3uB1 GLN 153 HA -0.02 0.01 0.41 -0.75 4.36 4.01 3h3uB1 GLN 153 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 3h3uB1 GLN 153 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 3h3uB1 GLN 153 HG2 -0.01 -0.08 -0.11 -0.04 2.40 2.16 3h3uB1 GLN 153 HG3 -0.01 0.00 0.06 -0.04 2.39 2.40 3h3uB1 GLN 153 HE21 -0.02 0.21 0.05 -0.04 6.97 7.17 3h3uB1 GLN 153 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 3h3uB1 LEU 154 H -0.07 0.58 -0.09 -0.55 8.37 8.25 3h3uB1 LEU 154 HA -0.06 -0.00 0.42 -0.75 4.35 3.95 3h3uB1 LEU 154 HB2 -0.20 0.12 0.13 -0.04 1.64 1.65 3h3uB1 LEU 154 HB3 -0.17 -0.08 0.00 -0.04 1.64 1.35 3h3uB1 LEU 154 HG -0.07 0.17 0.08 -0.04 1.64 1.78 3h3uB1 LEU 154 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.62 3h3uB1 LEU 154 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 3h3uB1 LEU 155 H -0.09 0.59 -0.23 -0.55 8.37 8.10 3h3uB1 LEU 155 HA -0.03 -0.01 0.44 -0.75 4.35 4.00 3h3uB1 LEU 155 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 3h3uB1 LEU 155 HB3 -0.03 0.15 0.15 -0.04 1.64 1.86 3h3uB1 LEU 155 HG 0.02 -0.05 -0.14 -0.04 1.64 1.43 3h3uB1 LEU 155 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3h3uB1 LEU 155 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3h3uB1 GLN 156 H -0.01 0.58 -0.11 -0.55 8.47 8.38 3h3uB1 GLN 156 HA 0.01 0.01 0.43 -0.75 4.36 4.06 3h3uB1 GLN 156 HB2 0.01 0.18 0.16 -0.04 2.15 2.46 3h3uB1 GLN 156 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3h3uB1 GLN 156 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 3h3uB1 GLN 156 HG3 -0.00 0.23 0.07 -0.04 2.39 2.65 3h3uB1 GLN 156 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3h3uB1 GLN 156 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 3h3uB1 LEU 157 H 0.02 0.41 -0.23 -0.55 8.37 8.02 3h3uB1 LEU 157 HA 0.18 0.04 0.50 -0.75 4.35 4.32 3h3uB1 LEU 157 HB2 0.02 0.14 0.13 -0.04 1.64 1.90 3h3uB1 LEU 157 HB3 0.09 -0.07 -0.01 -0.04 1.64 1.60 3h3uB1 LEU 157 HG 0.04 0.16 0.05 -0.04 1.64 1.85 3h3uB1 LEU 157 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3h3uB1 LEU 157 HD23 0.12 -0.03 0.04 -0.04 0.89 0.98 3h3uB1 ALA 158 H 0.03 0.51 -0.17 -0.55 8.40 8.23 3h3uB1 ALA 158 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 3h3uB1 ALA 158 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3h3uB1 GLN 159 H 0.03 0.59 -0.13 -0.55 8.47 8.41 3h3uB1 GLN 159 HA 0.02 0.01 0.33 -0.75 4.36 3.96 3h3uB1 GLN 159 HB2 0.00 0.10 0.10 -0.04 2.15 2.31 3h3uB1 GLN 159 HB3 0.00 -0.06 0.06 -0.04 2.02 1.97 3h3uB1 GLN 159 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 3h3uB1 GLN 159 HG3 0.02 0.22 0.05 -0.04 2.39 2.64 3h3uB1 GLN 159 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.86 3h3uB1 GLN 159 HE22 0.04 0.00 -0.06 -0.04 7.69 7.63 3h3uB1 ARG 160 H 0.01 0.22 -0.67 -0.55 8.46 7.47 3h3uB1 ARG 160 HA -0.16 0.11 0.73 -0.75 4.34 4.27 3h3uB1 ARG 160 HB2 -0.13 0.08 0.17 -0.04 1.90 1.98 3h3uB1 ARG 160 HB3 -0.64 -0.08 0.03 -0.04 1.80 1.08 3h3uB1 ARG 160 HG2 -0.13 -0.06 0.02 -0.04 1.67 1.46 3h3uB1 ARG 160 HG3 -0.06 0.07 -0.04 -0.04 1.67 1.59 3h3uB1 ARG 160 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.06 3h3uB1 ARG 160 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 3h3uB1 PHE 161 H 0.13 0.41 0.03 -0.55 8.34 8.35 3h3uB1 PHE 161 HA 0.01 0.17 0.88 -0.75 4.62 4.92 3h3uB1 PHE 161 HB2 0.00 0.05 0.05 -0.04 3.15 3.22 3h3uB1 PHE 161 HB3 0.01 -0.08 0.16 -0.04 3.06 3.10 3h3uB1 PHE 161 HD2 -0.00 0.13 0.04 -0.04 7.28 7.41 3h3uB1 PHE 161 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 3h3uB1 PHE 161 HZ -0.01 -0.02 -0.22 -0.04 7.32 7.04 3h3uB1 GLY 162 H 0.05 0.27 -0.19 -0.55 8.43 8.01 3h3uB1 GLY 162 HA2 0.07 0.23 0.87 -0.51 4.01 4.67 3h3uB1 GLY 162 HA3 0.06 0.01 0.17 -0.51 4.01 3.73 3h3uB1 THR 163 H 0.04 0.57 0.36 -0.55 8.28 8.70 3h3uB1 THR 163 HA 0.02 0.15 0.83 -0.75 4.39 4.64 3h3uB1 THR 163 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 3h3uB1 THR 163 HG23 0.02 0.02 0.01 -0.04 1.22 1.22 3h3uB1 GLN 164 H 0.01 0.15 0.15 -0.55 8.47 8.23 3h3uB1 GLN 164 HA 0.02 0.29 0.68 -0.75 4.36 4.59 3h3uB1 GLN 164 HB2 0.01 -0.02 0.21 -0.04 2.15 2.30 3h3uB1 GLN 164 HB3 0.01 -0.11 0.03 -0.04 2.02 1.91 3h3uB1 GLN 164 HG2 0.01 0.05 -0.03 -0.04 2.40 2.38 3h3uB1 GLN 164 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 3h3uB1 GLN 164 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3h3uB1 GLN 164 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 3h3uB1 GLU 165 H 0.01 0.76 0.16 -0.55 8.60 8.99 3h3uB1 GLU 165 HA 0.01 0.13 0.85 -0.75 4.29 4.52 3h3uB1 GLU 165 HB2 0.01 0.02 -0.16 -0.04 2.09 1.92 3h3uB1 GLU 165 HB3 0.01 0.00 0.03 -0.04 1.99 2.00 3h3uB1 GLU 165 HG2 0.01 0.02 -0.07 -0.04 2.34 2.25 3h3uB1 GLU 165 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 3h3uB1 GLY 166 H 0.00 0.16 -0.04 -0.55 8.43 8.01 3h3uB1 GLY 166 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 3h3uB1 GLY 166 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 3h3uB1 GLY 167 H 0.00 0.08 0.03 -0.55 8.43 8.00 3h3uB1 GLY 167 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 3h3uB1 GLY 167 HA3 -0.01 0.07 0.36 -0.51 4.01 3.92 3h3uB1 ALA 168 H 0.01 0.02 -1.02 -0.55 8.40 6.86 3h3uB1 ALA 168 HA 0.02 0.19 0.88 -0.75 4.34 4.67 3h3uB1 ALA 168 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 3h3uB1 LEU 169 H 0.04 0.72 0.29 -0.55 8.37 8.87 3h3uB1 LEU 169 HA 0.03 0.27 0.88 -0.75 4.35 4.77 3h3uB1 LEU 169 HB2 0.04 -0.03 0.09 -0.04 1.64 1.71 3h3uB1 LEU 169 HB3 0.04 0.04 -0.15 -0.04 1.64 1.53 3h3uB1 LEU 169 HG 0.03 -0.06 -0.37 -0.04 1.64 1.20 3h3uB1 LEU 169 HD13 0.04 -0.01 -0.28 -0.04 0.93 0.64 3h3uB1 LEU 169 HD23 0.02 0.04 -0.29 -0.04 0.89 0.62 3h3uB1 ARG 170 H 0.03 0.65 0.27 -0.55 8.46 8.86 3h3uB1 ARG 170 HA 0.04 0.35 1.14 -0.75 4.34 5.12 3h3uB1 ARG 170 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 3h3uB1 ARG 170 HB3 0.03 0.00 0.17 -0.04 1.80 1.96 3h3uB1 ARG 170 HG2 0.03 -0.05 -0.18 -0.04 1.67 1.42 3h3uB1 ARG 170 HG3 0.04 0.00 -0.14 -0.04 1.67 1.53 3h3uB1 ARG 170 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 3h3uB1 ARG 170 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 3h3uB1 VAL 171 H 0.06 0.59 0.31 -0.55 8.24 8.64 3h3uB1 VAL 171 HA 0.08 0.30 1.05 -0.75 4.13 4.80 3h3uB1 VAL 171 HB 0.06 -0.08 0.16 -0.04 2.12 2.22 3h3uB1 VAL 171 HG13 0.06 0.02 -0.19 -0.04 0.97 0.82 3h3uB1 VAL 171 HG23 0.07 0.02 -0.26 -0.04 0.95 0.75 3h3uB1 THR 172 H 0.06 0.25 0.14 -0.55 8.28 8.19 3h3uB1 THR 172 HA 0.05 0.17 0.99 -0.75 4.39 4.85 3h3uB1 THR 172 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 3h3uB1 THR 172 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 3h3uB1 HIS 173 H -0.15 0.71 0.39 -0.55 8.41 8.82 3h3uB1 HIS 173 HA -0.02 0.19 0.91 -0.75 4.63 4.95 3h3uB1 HIS 173 HB2 -0.04 -0.11 0.06 -0.04 3.26 3.13 3h3uB1 HIS 173 HB3 -0.03 0.08 -0.18 -0.04 3.20 3.03 3h3uB1 HIS 173 HD2 -0.01 0.14 -0.15 -0.04 6.97 6.91 3h3uB1 HIS 173 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 3h3uB1 ASP 174 H 0.08 0.15 0.03 -0.55 8.40 8.11 3h3uB1 ASP 174 HA -0.09 0.21 0.80 -0.75 4.63 4.79 3h3uB1 ASP 174 HB2 -0.02 0.05 -0.05 -0.04 2.71 2.65 3h3uB1 ASP 174 HB3 0.00 -0.03 0.20 -0.04 2.70 2.83 3h3uB1 LEU 175 H 0.39 0.22 -0.10 -0.55 8.37 8.33 3h3uB1 LEU 175 HA 0.06 0.19 0.96 -0.75 4.35 4.81 3h3uB1 LEU 175 HB2 0.14 0.01 -0.02 -0.04 1.64 1.72 3h3uB1 LEU 175 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.57 3h3uB1 LEU 175 HG 0.07 -0.16 -0.25 -0.04 1.64 1.26 3h3uB1 LEU 175 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.70 3h3uB1 LEU 175 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 3h3uB1 THR 176 H 0.03 0.14 0.18 -0.55 8.28 8.08 3h3uB1 THR 176 HA 0.04 0.22 0.66 -0.75 4.39 4.55 3h3uB1 THR 176 HB 0.01 -0.03 0.17 -0.04 4.32 4.42 3h3uB1 THR 176 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 3h3uB1 GLN 177 H 0.02 0.22 0.18 -0.55 8.47 8.35 3h3uB1 GLN 177 HA 0.01 0.13 0.32 -0.75 4.36 4.07 3h3uB1 GLN 177 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3h3uB1 GLN 177 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3h3uB1 GLN 177 HG2 0.03 -0.03 0.12 -0.04 2.40 2.49 3h3uB1 GLN 177 HG3 0.02 0.06 0.06 -0.04 2.39 2.48 3h3uB1 GLN 177 HE21 0.02 0.05 -0.02 -0.04 6.97 6.98 3h3uB1 GLN 177 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 3h3uB1 GLU 178 H 0.00 0.07 -0.22 -0.55 8.60 7.91 3h3uB1 GLU 178 HA -0.01 0.12 0.59 -0.75 4.29 4.24 3h3uB1 GLU 178 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3h3uB1 GLU 178 HB3 -0.01 0.09 -0.04 -0.04 1.99 1.99 3h3uB1 GLU 178 HG2 -0.01 0.00 0.04 -0.04 2.34 2.34 3h3uB1 GLU 178 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 3h3uB1 GLU 179 H -0.00 0.12 -0.21 -0.55 8.60 7.96 3h3uB1 GLU 179 HA -0.02 0.13 0.52 -0.75 4.29 4.16 3h3uB1 GLU 179 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 3h3uB1 GLU 179 HB3 -0.02 0.10 0.04 -0.04 1.99 2.06 3h3uB1 GLU 179 HG2 -0.01 0.10 0.06 -0.04 2.34 2.44 3h3uB1 GLU 179 HG3 -0.00 -0.11 0.07 -0.04 2.34 2.25 3h3uB1 ILE 180 H -0.03 0.39 -0.24 -0.55 8.25 7.82 3h3uB1 ILE 180 HA -0.08 0.10 0.43 -0.75 4.18 3.87 3h3uB1 ILE 180 HB -0.04 0.10 0.03 -0.04 1.89 1.94 3h3uB1 ILE 180 HG12 -0.19 0.01 -0.09 -0.04 1.49 1.17 3h3uB1 ILE 180 HG13 -0.05 0.10 -0.15 -0.04 1.21 1.07 3h3uB1 ILE 180 HG23 -0.09 0.00 -0.09 -0.04 0.93 0.71 3h3uB1 ILE 180 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.60 3h3uB1 ALA 181 H -0.03 0.23 -0.36 -0.55 8.40 7.70 3h3uB1 ALA 181 HA -0.03 0.05 0.46 -0.75 4.34 4.07 3h3uB1 ALA 181 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 3h3uB1 GLN 182 H -0.03 0.35 -0.20 -0.55 8.47 8.04 3h3uB1 GLN 182 HA -0.03 0.03 0.48 -0.75 4.36 4.09 3h3uB1 GLN 182 HB2 -0.04 0.08 0.15 -0.04 2.15 2.30 3h3uB1 GLN 182 HB3 -0.04 0.01 0.01 -0.04 2.02 1.97 3h3uB1 GLN 182 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.33 3h3uB1 GLN 182 HG3 -0.02 0.13 0.08 -0.04 2.39 2.53 3h3uB1 GLN 182 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 3h3uB1 GLN 182 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3h3uB1 LEU 183 H -0.05 0.23 -0.43 -0.55 8.37 7.56 3h3uB1 LEU 183 HA -0.07 0.06 0.37 -0.75 4.35 3.95 3h3uB1 LEU 183 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 3h3uB1 LEU 183 HB3 -0.08 0.08 0.16 -0.04 1.64 1.76 3h3uB1 LEU 183 HG -0.09 0.04 -0.28 -0.04 1.64 1.27 3h3uB1 LEU 183 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 3h3uB1 LEU 183 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.63 3h3uB1 VAL 184 H -0.05 0.31 -0.14 -0.55 8.24 7.81 3h3uB1 VAL 184 HA -0.04 0.08 0.43 -0.75 4.13 3.85 3h3uB1 VAL 184 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 3h3uB1 VAL 184 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 3h3uB1 VAL 184 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 3h3uB1 GLY 185 H -0.03 0.28 -0.26 -0.55 8.43 7.87 3h3uB1 GLY 185 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.74 3h3uB1 GLY 185 HA3 -0.03 0.35 0.63 -0.51 4.01 4.45 3h3uB1 ALA 186 H -0.02 0.33 0.11 -0.55 8.40 8.27 3h3uB1 ALA 186 HA -0.02 0.13 0.72 -0.75 4.34 4.42 3h3uB1 ALA 186 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.26 3h3uB1 SER 187 H -0.01 0.12 0.13 -0.55 8.46 8.15 3h3uB1 SER 187 HA -0.01 0.15 0.40 -0.75 4.49 4.27 3h3uB1 SER 187 HB2 -0.01 -0.21 0.14 -0.04 3.95 3.83 3h3uB1 SER 187 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 3h3uB1 ARG 188 H -0.01 0.21 0.21 -0.55 8.46 8.32 3h3uB1 ARG 188 HA -0.01 0.16 0.58 -0.75 4.34 4.32 3h3uB1 ARG 188 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 3h3uB1 ARG 188 HB3 -0.01 0.00 0.08 -0.04 1.80 1.84 3h3uB1 ARG 188 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 3h3uB1 ARG 188 HG3 -0.00 0.07 0.03 -0.04 1.67 1.73 3h3uB1 ARG 188 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3h3uB1 ARG 188 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 3h3uB1 GLU 189 H -0.01 0.04 -0.15 -0.55 8.60 7.94 3h3uB1 GLU 189 HA -0.00 0.17 0.57 -0.75 4.29 4.27 3h3uB1 GLU 189 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 3h3uB1 GLU 189 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.02 3h3uB1 GLU 189 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.35 3h3uB1 GLU 189 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.22 3h3uB1 THR 190 H -0.01 0.00 -0.21 -0.55 8.28 7.51 3h3uB1 THR 190 HA -0.01 0.11 0.38 -0.75 4.39 4.11 3h3uB1 THR 190 HB -0.01 0.10 0.00 -0.04 4.32 4.38 3h3uB1 THR 190 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3h3uB1 VAL 191 H -0.00 0.40 -0.34 -0.55 8.24 7.74 3h3uB1 VAL 191 HA 0.01 0.10 0.42 -0.75 4.13 3.91 3h3uB1 VAL 191 HB -0.00 0.03 0.08 -0.04 2.12 2.19 3h3uB1 VAL 191 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 3h3uB1 VAL 191 HG23 -0.01 0.08 -0.06 -0.04 0.95 0.92 3h3uB1 ASN 192 H 0.00 0.39 -0.18 -0.55 8.53 8.20 3h3uB1 ASN 192 HA 0.02 0.03 0.39 -0.75 4.76 4.45 3h3uB1 ASN 192 HB2 0.00 0.08 0.15 -0.04 2.88 3.06 3h3uB1 ASN 192 HB3 0.01 -0.01 0.04 -0.04 2.79 2.80 3h3uB1 ASN 192 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 3h3uB1 ASN 192 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 3h3uB1 LYS 193 H -0.01 0.36 -0.46 -0.55 8.42 7.76 3h3uB1 LYS 193 HA -0.02 0.06 0.50 -0.75 4.32 4.10 3h3uB1 LYS 193 HB2 -0.02 0.18 0.11 -0.04 1.87 2.10 3h3uB1 LYS 193 HB3 -0.03 0.08 0.06 -0.04 1.79 1.86 3h3uB1 LYS 193 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3h3uB1 LYS 193 HG3 -0.05 -0.01 -0.01 -0.04 1.46 1.35 3h3uB1 LYS 193 HD2 -0.03 -0.00 0.04 -0.04 1.69 1.65 3h3uB1 LYS 193 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 3h3uB1 LYS 193 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3h3uB1 LYS 193 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 3h3uB1 ALA 194 H -0.00 0.42 -0.20 -0.55 8.40 8.06 3h3uB1 ALA 194 HA -0.14 0.05 0.55 -0.75 4.34 4.04 3h3uB1 ALA 194 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3h3uB1 LEU 195 H 0.07 0.69 0.03 -0.55 8.37 8.61 3h3uB1 LEU 195 HA 0.25 0.03 0.44 -0.75 4.35 4.32 3h3uB1 LEU 195 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 3h3uB1 LEU 195 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 3h3uB1 LEU 195 HG 0.08 0.06 0.00 -0.04 1.64 1.74 3h3uB1 LEU 195 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3h3uB1 LEU 195 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.86 3h3uB1 ALA 196 H 0.03 0.41 -0.40 -0.55 8.40 7.89 3h3uB1 ALA 196 HA 0.06 0.03 0.48 -0.75 4.34 4.16 3h3uB1 ALA 196 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3h3uB1 ASP 197 H -0.05 0.30 -0.40 -0.55 8.40 7.70 3h3uB1 ASP 197 HA -0.03 0.07 0.53 -0.75 4.63 4.44 3h3uB1 ASP 197 HB2 -0.16 0.03 0.13 -0.04 2.71 2.67 3h3uB1 ASP 197 HB3 -0.33 0.13 0.21 -0.04 2.70 2.67 3h3uB1 PHE 198 H 0.00 0.53 -0.01 -0.55 8.34 8.31 3h3uB1 PHE 198 HA 0.13 0.05 0.46 -0.75 4.62 4.51 3h3uB1 PHE 198 HB2 0.06 0.07 0.11 -0.04 3.15 3.35 3h3uB1 PHE 198 HB3 0.12 -0.04 -0.06 -0.04 3.06 3.04 3h3uB1 PHE 198 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 3h3uB1 PHE 198 HE2 -0.14 -0.02 -0.06 -0.04 7.38 7.12 3h3uB1 PHE 198 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.11 3h3uB1 ALA 199 H 0.21 0.45 -0.24 -0.55 8.40 8.27 3h3uB1 ALA 199 HA 0.16 0.17 0.65 -0.75 4.34 4.58 3h3uB1 ALA 199 HB3 0.11 0.01 0.12 -0.04 1.41 1.62 3h3uB1 HIS 200 H 0.21 0.27 -0.35 -0.55 8.41 7.99 3h3uB1 HIS 200 HA 0.05 0.02 0.41 -0.75 4.63 4.35 3h3uB1 HIS 200 HB2 0.03 0.14 0.22 -0.04 3.26 3.62 3h3uB1 HIS 200 HB3 0.03 0.15 0.19 -0.04 3.20 3.53 3h3uB1 HIS 200 HD2 0.03 0.00 -0.12 -0.04 6.97 6.84 3h3uB1 HIS 200 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 3h3uB1 ARG 201 H 0.25 0.27 -0.31 -0.55 8.46 8.13 3h3uB1 ARG 201 HA 0.08 0.15 0.73 -0.75 4.34 4.55 3h3uB1 ARG 201 HB2 0.64 -0.00 0.09 -0.04 1.90 2.59 3h3uB1 ARG 201 HB3 0.38 -0.02 0.16 -0.04 1.80 2.27 3h3uB1 ARG 201 HG2 0.21 -0.03 0.00 -0.04 1.67 1.82 3h3uB1 ARG 201 HG3 0.25 -0.00 -0.07 -0.04 1.67 1.81 3h3uB1 ARG 201 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.19 3h3uB1 ARG 201 HD3 0.21 0.00 -0.00 -0.04 3.22 3.38 3h3uB1 GLY 202 H 0.10 0.36 -0.47 -0.55 8.43 7.87 3h3uB1 GLY 202 HA2 -0.01 0.09 0.28 -0.51 4.01 3.87 3h3uB1 GLY 202 HA3 -0.11 0.06 0.42 -0.51 4.01 3.88 3h3uB1 TRP 203 H 0.35 0.34 -0.07 -0.55 7.97 8.04 3h3uB1 TRP 203 HA 0.04 0.08 0.56 -0.75 4.62 4.54 3h3uB1 TRP 203 HB2 0.19 0.10 0.13 -0.04 3.23 3.60 3h3uB1 TRP 203 HB3 0.03 -0.06 0.03 -0.04 3.23 3.19 3h3uB1 TRP 203 HD1 0.13 -0.04 -0.05 -0.04 7.22 7.22 3h3uB1 TRP 203 HE1 0.07 -0.02 -0.01 -0.04 10.20 10.20 3h3uB1 TRP 203 HE3 0.00 -0.03 0.06 -0.04 7.59 7.58 3h3uB1 TRP 203 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 3h3uB1 TRP 203 HZ3 0.01 0.06 0.00 -0.04 7.13 7.16 3h3uB1 TRP 203 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 3h3uB1 ILE 204 H 0.22 0.23 -0.13 -0.55 8.25 8.02 3h3uB1 ILE 204 HA 0.11 0.39 0.95 -0.75 4.18 4.87 3h3uB1 ILE 204 HB 0.20 -0.09 -0.22 -0.04 1.89 1.75 3h3uB1 ILE 204 HG12 0.16 -0.08 -0.44 -0.04 1.49 1.09 3h3uB1 ILE 204 HG13 0.05 -0.04 -0.15 -0.04 1.21 1.02 3h3uB1 ILE 204 HG23 0.09 -0.03 -0.26 -0.04 0.93 0.68 3h3uB1 ILE 204 HD13 0.02 0.08 -0.12 -0.04 0.88 0.82 3h3uB1 ARG 205 H 0.06 0.56 0.21 -0.55 8.46 8.74 3h3uB1 ARG 205 HA 0.05 0.17 0.86 -0.75 4.34 4.66 3h3uB1 ARG 205 HB2 0.02 0.08 0.01 -0.04 1.90 1.98 3h3uB1 ARG 205 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 3h3uB1 ARG 205 HG2 0.03 -0.07 -0.22 -0.04 1.67 1.36 3h3uB1 ARG 205 HG3 0.03 0.02 -0.08 -0.04 1.67 1.59 3h3uB1 ARG 205 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 3h3uB1 ARG 205 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 3h3uB1 LEU 206 H 0.06 0.21 -0.01 -0.55 8.37 8.07 3h3uB1 LEU 206 HA 0.06 0.15 0.69 -0.75 4.35 4.49 3h3uB1 LEU 206 HB2 0.07 -0.02 -0.00 -0.04 1.64 1.65 3h3uB1 LEU 206 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 3h3uB1 LEU 206 HG 0.06 0.04 -0.21 -0.04 1.64 1.49 3h3uB1 LEU 206 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 3h3uB1 LEU 206 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 3h3uB1 GLU 207 H 0.05 0.34 0.26 -0.55 8.60 8.71 3h3uB1 GLU 207 HA 0.03 0.12 0.86 -0.75 4.29 4.54 3h3uB1 GLU 207 HB2 0.02 0.01 -0.05 -0.04 2.09 2.04 3h3uB1 GLU 207 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3h3uB1 GLU 207 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 3h3uB1 GLU 207 HG3 0.03 0.06 -0.20 -0.04 2.34 2.19 3h3uB1 GLY 208 H 0.01 0.12 0.13 -0.55 8.43 8.15 3h3uB1 GLY 208 HA2 0.02 -0.00 0.41 -0.51 4.01 3.93 3h3uB1 GLY 208 HA3 -0.00 0.02 0.36 -0.51 4.01 3.89 3h3uB1 LYS 209 H -0.03 0.11 0.22 -0.55 8.42 8.17 3h3uB1 LYS 209 HA -0.49 -0.02 0.42 -0.75 4.32 3.48 3h3uB1 LYS 209 HB2 -0.08 0.47 0.35 -0.04 1.87 2.56 3h3uB1 LYS 209 HB3 -0.15 -0.01 0.21 -0.04 1.79 1.80 3h3uB1 LYS 209 HG2 -0.17 0.01 0.08 -0.04 1.46 1.34 3h3uB1 LYS 209 HG3 -0.08 -0.11 -0.20 -0.04 1.46 1.03 3h3uB1 LYS 209 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.59 3h3uB1 LYS 209 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 3h3uB1 LYS 209 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 3h3uB1 LYS 209 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 3h3uB1 SER 210 H 0.02 0.51 -0.33 -0.55 8.46 8.11 3h3uB1 SER 210 HA 0.11 0.25 0.91 -0.75 4.49 5.00 3h3uB1 SER 210 HB2 0.04 -0.04 -0.09 -0.04 3.95 3.82 3h3uB1 SER 210 HB3 -0.00 0.02 -0.27 -0.04 3.93 3.63 3h3uB1 VAL 211 H 0.08 0.38 0.25 -0.55 8.24 8.40 3h3uB1 VAL 211 HA 0.06 0.16 0.95 -0.75 4.13 4.55 3h3uB1 VAL 211 HB 0.04 0.00 0.10 -0.04 2.12 2.22 3h3uB1 VAL 211 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 3h3uB1 VAL 211 HG23 0.06 0.00 -0.20 -0.04 0.95 0.76 3h3uB1 LEU 212 H 0.05 0.46 0.23 -0.55 8.37 8.56 3h3uB1 LEU 212 HA 0.04 0.33 1.12 -0.75 4.35 5.09 3h3uB1 LEU 212 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 3h3uB1 LEU 212 HB3 0.03 -0.08 0.22 -0.04 1.64 1.76 3h3uB1 LEU 212 HG 0.02 0.08 -0.25 -0.04 1.64 1.45 3h3uB1 LEU 212 HD13 0.02 0.03 -0.17 -0.04 0.93 0.77 3h3uB1 LEU 212 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3h3uB1 ILE 213 H 0.04 0.82 0.36 -0.55 8.25 8.93 3h3uB1 ILE 213 HA 0.09 0.32 0.97 -0.75 4.18 4.80 3h3uB1 ILE 213 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 3h3uB1 ILE 213 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.39 3h3uB1 ILE 213 HG13 0.03 -0.03 -0.17 -0.04 1.21 1.00 3h3uB1 ILE 213 HG23 0.10 0.06 -0.05 -0.04 0.93 1.00 3h3uB1 ILE 213 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.71 3h3uB1 SER 214 H 0.17 0.47 0.23 -0.55 8.46 8.78 3h3uB1 SER 214 HA -0.01 0.12 0.31 -0.75 4.49 4.16 3h3uB1 SER 214 HB2 -0.18 0.14 0.14 -0.04 3.95 4.02 3h3uB1 SER 214 HB3 0.11 -0.05 0.18 -0.04 3.93 4.14