============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 14 1.000 1.691 75.965 42.835 -99.200 -91.000 TRP 44 1.040 24.333 81.168 32.027 -99.200 -91.000 TRP6 44 1.020 23.832 78.853 32.106 -99.200 -91.000 HIS 47 0.900 15.011 82.151 42.500 -99.200 -91.000 HIS 52 0.900 -2.565 83.839 42.983 -99.200 -91.000 HIS 65 0.900 -12.621 76.707 44.647 -99.200 -91.000 PHE 67 1.000 -6.638 82.727 46.816 -99.200 -91.000 PHE 101 1.000 -2.528 77.628 34.280 -99.200 -91.000 PHE 104 1.000 7.800 85.620 28.893 -99.200 -91.000 TYR 126 0.840 7.589 68.605 32.024 -99.200 -91.000 PHE 138 1.000 8.688 78.489 19.457 -99.200 -91.000 TYR 142 0.840 12.964 86.312 25.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hu5B1 ASN 6 HA 0.03 -0.10 0.23 -0.75 4.76 4.16 3hu5B1 ASN 6 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 3hu5B1 ASN 6 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 3hu5B1 ASN 6 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.98 3hu5B1 ASN 6 HD22 0.04 0.01 -0.17 -0.04 7.74 7.57 3hu5B1 ARG 7 H 0.02 0.04 0.08 -0.55 8.46 8.06 3hu5B1 ARG 7 HA -0.01 0.09 0.29 -0.75 4.34 3.97 3hu5B1 ARG 7 HB2 -0.03 -0.05 -0.00 -0.04 1.90 1.77 3hu5B1 ARG 7 HB3 -0.07 -0.05 -0.09 -0.04 1.80 1.55 3hu5B1 ARG 7 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 3hu5B1 ARG 7 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 3hu5B1 ARG 7 HD2 -0.04 -0.06 0.00 -0.04 3.22 3.08 3hu5B1 ARG 7 HD3 -0.08 -0.09 -0.06 -0.04 3.22 2.94 3hu5B1 THR 8 H -0.02 0.14 0.19 -0.55 8.28 8.05 3hu5B1 THR 8 HA 0.03 0.20 0.85 -0.75 4.39 4.72 3hu5B1 THR 8 HB 0.02 -0.05 0.27 -0.04 4.32 4.51 3hu5B1 THR 8 HG23 0.04 0.03 -0.22 -0.04 1.22 1.02 3hu5B1 VAL 9 H -0.09 0.22 0.06 -0.55 8.24 7.88 3hu5B1 VAL 9 HA -0.25 0.26 0.78 -0.75 4.13 4.16 3hu5B1 VAL 9 HB -1.76 -0.01 -0.02 -0.04 2.12 0.29 3hu5B1 VAL 9 HG13 -1.00 -0.02 -0.20 -0.04 0.97 -0.29 3hu5B1 VAL 9 HG23 -0.48 0.01 -0.20 -0.04 0.95 0.24 3hu5B1 ALA 10 H -0.19 0.64 0.44 -0.55 8.40 8.75 3hu5B1 ALA 10 HA -0.01 0.13 0.71 -0.75 4.34 4.41 3hu5B1 ALA 10 HB3 -0.06 0.02 0.06 -0.04 1.41 1.38 3hu5B1 LEU 11 H 0.02 0.28 0.14 -0.55 8.37 8.27 3hu5B1 LEU 11 HA -0.06 0.14 0.94 -0.75 4.35 4.62 3hu5B1 LEU 11 HB2 0.12 -0.01 0.01 -0.04 1.64 1.72 3hu5B1 LEU 11 HB3 0.09 0.03 0.07 -0.04 1.64 1.79 3hu5B1 LEU 11 HG -0.05 -0.01 -0.58 -0.04 1.64 0.96 3hu5B1 LEU 11 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 3hu5B1 LEU 11 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 3hu5B1 ALA 12 H -0.08 0.79 0.30 -0.55 8.40 8.86 3hu5B1 ALA 12 HA -0.13 0.31 1.03 -0.75 4.34 4.80 3hu5B1 ALA 12 HB3 -0.11 -0.02 0.09 -0.04 1.41 1.33 3hu5B1 ILE 13 H -0.17 0.67 0.31 -0.55 8.25 8.52 3hu5B1 ILE 13 HA -0.07 0.14 0.80 -0.75 4.18 4.29 3hu5B1 ILE 13 HB -0.15 0.01 0.15 -0.04 1.89 1.86 3hu5B1 ILE 13 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.26 3hu5B1 ILE 13 HG13 -0.13 -0.03 -0.39 -0.04 1.21 0.62 3hu5B1 ILE 13 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 3hu5B1 ILE 13 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 3hu5B1 ILE 14 H -0.07 0.46 0.22 -0.55 8.25 8.31 3hu5B1 ILE 14 HA -0.05 0.25 0.81 -0.75 4.18 4.43 3hu5B1 ILE 14 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 3hu5B1 ILE 14 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 3hu5B1 ILE 14 HG13 -0.08 -0.03 -0.24 -0.04 1.21 0.82 3hu5B1 ILE 14 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 3hu5B1 ILE 14 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 3hu5B1 ASP 15 H -0.02 0.84 0.40 -0.55 8.40 9.08 3hu5B1 ASP 15 HA 0.04 -0.00 0.33 -0.75 4.63 4.24 3hu5B1 ASP 15 HB2 -0.30 0.26 -0.18 -0.04 2.71 2.46 3hu5B1 ASP 15 HB3 -0.63 -0.05 0.09 -0.04 2.70 2.07 3hu5B1 GLN 17 HA 0.08 0.04 0.34 -0.75 4.36 4.06 3hu5B1 GLN 17 HB2 0.35 -0.07 -0.43 -0.04 2.15 1.96 3hu5B1 GLN 17 HB3 0.10 0.08 -0.19 -0.04 2.02 1.97 3hu5B1 GLN 17 HG2 0.08 0.14 -0.27 -0.04 2.40 2.31 3hu5B1 GLN 17 HG3 0.12 -0.14 -0.01 -0.04 2.39 2.32 3hu5B1 GLN 17 HE21 0.08 0.39 0.20 -0.04 6.97 7.60 3hu5B1 GLN 17 HE22 0.06 0.43 0.08 -0.04 7.69 8.22 3hu5B1 ASN 18 H 0.03 0.59 0.07 -0.55 8.53 8.67 3hu5B1 ASN 18 HA 0.03 -0.07 0.16 -0.75 4.76 4.13 3hu5B1 ASN 18 HB2 -0.01 0.07 0.26 -0.04 2.88 3.16 3hu5B1 ASN 18 HB3 -0.01 -0.07 0.03 -0.04 2.79 2.69 3hu5B1 ASN 18 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.89 3hu5B1 ASN 18 HD22 -0.00 0.34 0.08 -0.04 7.74 8.12 3hu5B1 ASP 19 H -0.07 0.65 0.07 -0.55 8.40 8.51 3hu5B1 ASP 19 HA -0.12 0.01 0.37 -0.75 4.63 4.13 3hu5B1 ASP 19 HB2 -0.34 0.10 0.03 -0.04 2.71 2.47 3hu5B1 ASP 19 HB3 -0.40 -0.07 0.05 -0.04 2.70 2.23 3hu5B1 PHE 20 H 0.08 0.49 -0.42 -0.55 8.34 7.94 3hu5B1 PHE 20 HA 0.02 0.28 0.82 -0.75 4.62 4.99 3hu5B1 PHE 20 HB2 0.02 0.32 0.20 -0.04 3.15 3.64 3hu5B1 PHE 20 HB3 0.02 -0.13 0.08 -0.04 3.06 2.99 3hu5B1 PHE 20 HD2 0.04 0.17 -0.08 -0.04 7.28 7.37 3hu5B1 PHE 20 HE2 0.08 -0.06 -0.08 -0.04 7.38 7.28 3hu5B1 PHE 20 HZ 0.13 -0.04 -0.11 -0.04 7.32 7.26 3hu5B1 VAL 21 H 0.10 0.32 0.03 -0.55 8.24 8.15 3hu5B1 VAL 21 HA 0.08 0.11 0.89 -0.75 4.13 4.46 3hu5B1 VAL 21 HB 0.06 -0.04 -0.01 -0.04 2.12 2.09 3hu5B1 VAL 21 HG13 0.04 -0.04 -0.11 -0.04 0.97 0.81 3hu5B1 VAL 21 HG23 0.10 0.03 -0.16 -0.04 0.95 0.88 3hu5B1 LEU 22 H 0.03 0.39 0.18 -0.55 8.37 8.42 3hu5B1 LEU 22 HA 0.02 0.08 0.43 -0.75 4.35 4.13 3hu5B1 LEU 22 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.60 3hu5B1 LEU 22 HB3 0.00 0.12 -0.05 -0.04 1.64 1.67 3hu5B1 LEU 22 HG 0.01 -0.02 0.14 -0.04 1.64 1.73 3hu5B1 LEU 22 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 3hu5B1 LEU 22 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3hu5B1 PRO 23 HA 0.01 0.02 0.51 -0.51 4.44 4.48 3hu5B1 PRO 23 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 3hu5B1 PRO 23 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 3hu5B1 PRO 23 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 3hu5B1 PRO 23 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 3hu5B1 PRO 23 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 3hu5B1 PRO 23 HD3 0.02 0.25 0.22 -0.04 3.65 4.09 3hu5B1 GLY 24 H 0.01 0.13 0.16 -0.55 8.43 8.18 3hu5B1 GLY 24 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 3hu5B1 GLY 24 HA3 -0.00 0.03 0.31 -0.51 4.01 3.83 3hu5B1 ALA 25 H -0.00 0.50 -0.47 -0.55 8.40 7.89 3hu5B1 ALA 25 HA -0.03 0.06 0.55 -0.75 4.34 4.16 3hu5B1 ALA 25 HB3 -0.03 -0.04 -0.02 -0.04 1.41 1.27 3hu5B1 PRO 26 HA -0.04 0.04 0.42 -0.51 4.44 4.35 3hu5B1 PRO 26 HB2 -0.14 -0.18 0.21 -0.04 2.28 2.12 3hu5B1 PRO 26 HB3 -0.10 0.02 0.11 -0.04 2.02 2.00 3hu5B1 PRO 26 HG2 -0.14 -0.06 0.16 -0.04 2.03 1.95 3hu5B1 PRO 26 HG3 -0.11 0.07 0.14 -0.04 2.03 2.09 3hu5B1 PRO 26 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 3hu5B1 PRO 26 HD3 -0.06 0.16 0.18 -0.04 3.65 3.88 3hu5B1 ALA 27 H -0.12 0.20 -0.04 -0.55 8.40 7.88 3hu5B1 ALA 27 HA 0.04 0.15 0.61 -0.75 4.34 4.38 3hu5B1 ALA 27 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 3hu5B1 CYS 28 H 0.02 0.41 -0.52 -0.55 8.50 7.86 3hu5B1 CYS 28 HA 0.08 0.04 -0.04 -0.75 4.58 3.90 3hu5B1 CYS 28 HB2 0.02 0.15 -0.09 -0.04 2.97 3.01 3hu5B1 CYS 28 HB3 0.03 -0.06 0.01 -0.04 2.97 2.91 3hu5B1 VAL 29 H 0.12 0.94 0.30 -0.55 8.24 9.05 3hu5B1 VAL 29 HA 0.07 0.03 0.84 -0.75 4.13 4.31 3hu5B1 VAL 29 HB 0.06 0.07 0.15 -0.04 2.12 2.35 3hu5B1 VAL 29 HG13 0.03 -0.07 -0.29 -0.04 0.97 0.60 3hu5B1 VAL 29 HG23 0.11 0.04 0.04 -0.04 0.95 1.10 3hu5B1 GLU 30 H 0.04 0.11 0.11 -0.55 8.60 8.32 3hu5B1 GLU 30 HA 0.03 0.08 0.15 -0.75 4.29 3.80 3hu5B1 GLU 30 HB2 0.03 0.14 0.31 -0.04 2.09 2.52 3hu5B1 GLU 30 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 3hu5B1 GLU 30 HG2 0.02 -0.02 0.10 -0.04 2.34 2.41 3hu5B1 GLU 30 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 3hu5B1 GLY 31 H 0.04 0.18 -0.18 -0.55 8.43 7.91 3hu5B1 GLY 31 HA2 0.03 0.09 0.28 -0.51 4.01 3.90 3hu5B1 GLY 31 HA3 0.04 -0.09 0.31 -0.51 4.01 3.76 3hu5B1 ALA 32 H 0.03 0.52 -0.45 -0.55 8.40 7.96 3hu5B1 ALA 32 HA 0.01 -0.03 -0.01 -0.75 4.34 3.55 3hu5B1 ALA 32 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 3hu5B1 GLY 34 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 3hu5B1 GLY 34 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 3hu5B1 THR 35 H 0.01 0.52 -0.84 -0.55 8.28 7.43 3hu5B1 THR 35 HA 0.01 0.06 0.57 -0.75 4.39 4.28 3hu5B1 THR 35 HB -0.00 -0.10 0.05 -0.04 4.32 4.22 3hu5B1 THR 35 HG23 0.01 0.07 -0.22 -0.04 1.22 1.05 3hu5B1 VAL 36 H 0.01 0.23 -0.10 -0.55 8.24 7.83 3hu5B1 VAL 36 HA 0.01 0.03 0.19 -0.75 4.13 3.60 3hu5B1 VAL 36 HB 0.01 0.03 0.01 -0.04 2.12 2.13 3hu5B1 VAL 36 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 3hu5B1 VAL 36 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 3hu5B1 PRO 37 HA 0.01 0.12 0.72 -0.51 4.44 4.78 3hu5B1 PRO 37 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 3hu5B1 PRO 37 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3hu5B1 PRO 37 HG2 0.01 0.06 0.05 -0.04 2.03 2.10 3hu5B1 PRO 37 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 3hu5B1 PRO 37 HD2 0.01 0.39 -0.10 -0.04 3.68 3.93 3hu5B1 PRO 37 HD3 0.01 0.05 -0.00 -0.04 3.65 3.67 3hu5B1 VAL 38 H 0.01 0.30 -0.21 -0.55 8.24 7.79 3hu5B1 VAL 38 HA 0.01 0.01 0.62 -0.75 4.13 4.01 3hu5B1 VAL 38 HB 0.01 0.24 0.18 -0.04 2.12 2.51 3hu5B1 VAL 38 HG13 0.02 -0.08 -0.17 -0.04 0.97 0.70 3hu5B1 VAL 38 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 3hu5B1 ILE 39 H 0.01 0.62 0.03 -0.55 8.25 8.36 3hu5B1 ILE 39 HA 0.01 -0.01 0.45 -0.75 4.18 3.88 3hu5B1 ILE 39 HB 0.01 0.10 0.09 -0.04 1.89 2.04 3hu5B1 ILE 39 HG12 -0.02 -0.01 0.19 -0.04 1.49 1.61 3hu5B1 ILE 39 HG13 -0.01 0.11 0.16 -0.04 1.21 1.43 3hu5B1 ILE 39 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 3hu5B1 ILE 39 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 3hu5B1 ALA 40 H 0.01 0.53 -0.25 -0.55 8.40 8.14 3hu5B1 ALA 40 HA 0.02 0.04 0.34 -0.75 4.34 3.99 3hu5B1 ALA 40 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 3hu5B1 GLY 41 H 0.01 0.48 -0.21 -0.55 8.43 8.17 3hu5B1 GLY 41 HA2 0.00 -0.01 0.47 -0.51 4.01 3.97 3hu5B1 GLY 41 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 3hu5B1 LEU 42 H 0.03 0.60 -0.09 -0.55 8.37 8.35 3hu5B1 LEU 42 HA 0.07 -0.02 0.46 -0.75 4.35 4.11 3hu5B1 LEU 42 HB2 0.05 -0.07 0.10 -0.04 1.64 1.68 3hu5B1 LEU 42 HB3 0.04 0.13 0.19 -0.04 1.64 1.96 3hu5B1 LEU 42 HG 0.09 0.03 -0.14 -0.04 1.64 1.57 3hu5B1 LEU 42 HD13 0.15 -0.03 0.01 -0.04 0.93 1.03 3hu5B1 LEU 42 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 3hu5B1 LEU 43 H 0.03 0.54 -0.25 -0.55 8.37 8.14 3hu5B1 LEU 43 HA 0.05 0.01 0.35 -0.75 4.35 4.00 3hu5B1 LEU 43 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 3hu5B1 LEU 43 HB3 0.03 0.15 0.17 -0.04 1.64 1.94 3hu5B1 LEU 43 HG 0.04 -0.02 -0.17 -0.04 1.64 1.46 3hu5B1 LEU 43 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 3hu5B1 LEU 43 HD23 0.09 0.02 -0.11 -0.04 0.89 0.86 3hu5B1 ALA 44 H 0.00 0.57 0.00 -0.55 8.40 8.43 3hu5B1 ALA 44 HA -0.03 0.01 0.46 -0.75 4.34 4.03 3hu5B1 ALA 44 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3hu5B1 LYS 45 H -0.03 0.50 -0.32 -0.55 8.42 8.02 3hu5B1 LYS 45 HA -0.18 -0.01 0.45 -0.75 4.32 3.82 3hu5B1 LYS 45 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 3hu5B1 LYS 45 HB3 0.01 0.16 0.17 -0.04 1.79 2.10 3hu5B1 LYS 45 HG2 -0.27 0.02 -0.17 -0.04 1.46 1.00 3hu5B1 LYS 45 HG3 -0.19 -0.04 0.01 -0.04 1.46 1.20 3hu5B1 LYS 45 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3hu5B1 LYS 45 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.77 3hu5B1 LYS 45 HE2 0.17 -0.10 -0.04 -0.04 2.99 2.99 3hu5B1 LYS 45 HE3 0.28 0.05 -0.08 -0.04 2.99 3.20 3hu5B1 ALA 46 H -0.02 0.64 0.01 -0.55 8.40 8.48 3hu5B1 ALA 46 HA -0.59 -0.05 0.44 -0.75 4.34 3.38 3hu5B1 ALA 46 HB3 0.25 0.03 0.05 -0.04 1.41 1.71 3hu5B1 ARG 47 H -0.08 0.72 -0.13 -0.55 8.46 8.41 3hu5B1 ARG 47 HA -0.06 0.09 0.36 -0.75 4.34 3.97 3hu5B1 ARG 47 HB2 -0.05 0.07 0.15 -0.04 1.90 2.04 3hu5B1 ARG 47 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.66 3hu5B1 ARG 47 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 3hu5B1 ARG 47 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 3hu5B1 ARG 47 HD2 0.00 -0.01 -0.16 -0.04 3.22 3.01 3hu5B1 ARG 47 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.09 3hu5B1 ALA 48 H -0.21 0.44 -0.26 -0.55 8.40 7.82 3hu5B1 ALA 48 HA -0.12 -0.01 0.38 -0.75 4.34 3.83 3hu5B1 ALA 48 HB3 -0.17 -0.00 0.12 -0.04 1.41 1.32 3hu5B1 GLU 49 H -0.56 0.47 -0.12 -0.55 8.60 7.84 3hu5B1 GLU 49 HA -0.30 0.04 0.44 -0.75 4.29 3.71 3hu5B1 GLU 49 HB2 -2.22 -0.00 0.03 -0.04 2.09 -0.15 3hu5B1 GLU 49 HB3 -0.75 -0.03 0.06 -0.04 1.99 1.22 3hu5B1 GLU 49 HG2 -0.71 0.17 0.05 -0.04 2.34 1.80 3hu5B1 GLU 49 HG3 -1.07 -0.09 -0.06 -0.04 2.34 1.08 3hu5B1 GLY 50 H -0.25 0.33 -0.33 -0.55 8.43 7.63 3hu5B1 GLY 50 HA2 -0.03 0.04 0.28 -0.51 4.01 3.78 3hu5B1 GLY 50 HA3 -0.02 0.00 0.46 -0.51 4.01 3.94 3hu5B1 TRP 51 H -0.12 0.29 -0.08 -0.55 7.97 7.51 3hu5B1 TRP 51 HA 0.00 0.19 0.38 -0.75 4.62 4.43 3hu5B1 TRP 51 HB2 -0.01 -0.09 0.03 -0.04 3.23 3.12 3hu5B1 TRP 51 HB3 -0.01 0.02 -0.11 -0.04 3.23 3.10 3hu5B1 TRP 51 HD1 0.01 0.12 -0.21 -0.04 7.22 7.10 3hu5B1 TRP 51 HE1 0.01 0.04 -0.08 -0.04 10.20 10.12 3hu5B1 TRP 51 HE3 -0.01 -0.04 -0.07 -0.04 7.59 7.43 3hu5B1 TRP 51 HZ2 0.01 0.00 -0.09 -0.04 7.44 7.31 3hu5B1 TRP 51 HZ3 -0.01 -0.04 -0.11 -0.04 7.13 6.94 3hu5B1 TRP 51 HH2 0.00 -0.07 -0.13 -0.04 7.19 6.95 3hu5B1 VAL 53 HA -0.02 -0.04 0.33 -0.75 4.13 3.65 3hu5B1 VAL 53 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 3hu5B1 VAL 53 HG13 -0.23 -0.02 -0.20 -0.04 0.97 0.48 3hu5B1 VAL 53 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 3hu5B1 LEU 54 H -0.12 0.76 0.35 -0.55 8.37 8.81 3hu5B1 LEU 54 HA -0.04 0.24 0.99 -0.75 4.35 4.77 3hu5B1 LEU 54 HB2 -0.12 -0.09 0.14 -0.04 1.64 1.54 3hu5B1 LEU 54 HB3 -0.09 -0.05 -0.11 -0.04 1.64 1.34 3hu5B1 LEU 54 HG -0.05 0.11 -0.18 -0.04 1.64 1.48 3hu5B1 LEU 54 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 3hu5B1 LEU 54 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.62 3hu5B1 HIS 55 H 0.09 0.84 0.31 -0.55 8.41 9.10 3hu5B1 HIS 55 HA -0.02 0.16 1.00 -0.75 4.63 5.01 3hu5B1 HIS 55 HB2 -0.01 -0.05 0.30 -0.04 3.26 3.46 3hu5B1 HIS 55 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.20 3hu5B1 HIS 55 HD2 -0.00 0.20 -0.06 -0.04 6.97 7.06 3hu5B1 HIS 55 HE1 0.00 0.07 -0.17 -0.04 7.75 7.61 3hu5B1 VAL 56 H -0.02 0.68 0.30 -0.55 8.24 8.65 3hu5B1 VAL 56 HA -0.03 0.22 0.77 -0.75 4.13 4.34 3hu5B1 VAL 56 HB -0.06 -0.06 0.12 -0.04 2.12 2.07 3hu5B1 VAL 56 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3hu5B1 VAL 56 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.69 3hu5B1 VAL 57 H -0.00 0.72 0.39 -0.55 8.24 8.80 3hu5B1 VAL 57 HA 0.04 0.04 1.00 -0.75 4.13 4.46 3hu5B1 VAL 57 HB 0.04 0.14 0.06 -0.04 2.12 2.33 3hu5B1 VAL 57 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.71 3hu5B1 VAL 57 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 3hu5B1 ARG 58 H 0.10 0.11 0.16 -0.55 8.46 8.28 3hu5B1 ARG 58 HA -0.10 0.32 0.95 -0.75 4.34 4.76 3hu5B1 ARG 58 HB2 0.16 -0.06 0.04 -0.04 1.90 2.00 3hu5B1 ARG 58 HB3 -0.21 -0.01 0.05 -0.04 1.80 1.59 3hu5B1 ARG 58 HG2 0.05 0.18 -0.11 -0.04 1.67 1.75 3hu5B1 ARG 58 HG3 0.17 -0.07 -0.10 -0.04 1.67 1.62 3hu5B1 ARG 58 HD2 0.65 -0.04 -0.11 -0.04 3.22 3.67 3hu5B1 ARG 58 HD3 0.54 -0.00 -0.10 -0.04 3.22 3.62 3hu5B1 ALA 59 H -0.24 0.21 -0.08 -0.55 8.40 7.75 3hu5B1 ALA 59 HA -0.00 0.17 0.42 -0.75 4.34 4.17 3hu5B1 ALA 59 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 3hu5B1 HIS 60 H 0.10 0.73 0.16 -0.55 8.41 8.85 3hu5B1 HIS 60 HA 0.01 0.04 0.33 -0.75 4.63 4.26 3hu5B1 HIS 60 HB2 0.31 0.15 -0.05 -0.04 3.26 3.63 3hu5B1 HIS 60 HB3 -0.09 -0.02 -0.06 -0.04 3.20 2.98 3hu5B1 HIS 60 HD2 0.18 0.14 -0.08 -0.04 6.97 7.16 3hu5B1 HIS 60 HE1 -0.01 0.33 0.16 -0.04 7.75 8.19 3hu5B1 ARG 61 H 0.05 0.10 0.16 -0.55 8.46 8.22 3hu5B1 ARG 61 HA 0.05 0.15 0.65 -0.75 4.34 4.44 3hu5B1 ARG 61 HB2 -0.03 -0.17 0.11 -0.04 1.90 1.76 3hu5B1 ARG 61 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 3hu5B1 ARG 61 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 3hu5B1 ARG 61 HG3 0.01 0.08 0.10 -0.04 1.67 1.82 3hu5B1 ARG 61 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hu5B1 ARG 61 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3hu5B1 ALA 62 H 0.07 0.18 0.21 -0.55 8.40 8.31 3hu5B1 ALA 62 HA 0.23 0.14 0.15 -0.75 4.34 4.11 3hu5B1 ALA 62 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 3hu5B1 ASP 63 H 0.03 -0.06 -0.28 -0.55 8.40 7.54 3hu5B1 ASP 63 HA 0.06 0.29 0.57 -0.75 4.63 4.80 3hu5B1 ASP 63 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 3hu5B1 ASP 63 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 3hu5B1 GLY 64 H -0.15 0.55 -0.40 -0.55 8.43 7.88 3hu5B1 GLY 64 HA2 -1.21 0.02 0.27 -0.51 4.01 2.58 3hu5B1 GLY 64 HA3 -0.25 0.17 0.44 -0.51 4.01 3.86 3hu5B1 SER 65 H -0.13 0.02 -0.30 -0.55 8.46 7.50 3hu5B1 SER 65 HA -0.09 0.15 0.17 -0.75 4.49 3.96 3hu5B1 SER 65 HB2 -0.04 0.05 0.04 -0.04 3.95 3.96 3hu5B1 SER 65 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.88 3hu5B1 ASP 66 H -0.15 -0.05 -0.27 -0.55 8.40 7.38 3hu5B1 ASP 66 HA -0.05 0.32 0.94 -0.75 4.63 5.09 3hu5B1 ASP 66 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 3hu5B1 ASP 66 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 3hu5B1 ALA 67 H -0.34 0.25 -0.35 -0.55 8.40 7.42 3hu5B1 ALA 67 HA -0.55 0.08 0.61 -0.75 4.34 3.72 3hu5B1 ALA 67 HB3 -0.65 0.02 -0.04 -0.04 1.41 0.70 3hu5B1 GLU 68 H -0.16 0.11 0.12 -0.55 8.60 8.13 3hu5B1 GLU 68 HA -0.09 0.09 0.45 -0.75 4.29 3.98 3hu5B1 GLU 68 HB2 -0.05 -0.00 0.10 -0.04 2.09 2.09 3hu5B1 GLU 68 HB3 -0.08 -0.13 0.05 -0.04 1.99 1.80 3hu5B1 GLU 68 HG2 -0.31 -0.05 0.09 -0.04 2.34 2.03 3hu5B1 GLU 68 HG3 -0.13 0.17 0.11 -0.04 2.34 2.45 3hu5B1 LYS 69 H -0.05 0.18 0.17 -0.55 8.42 8.17 3hu5B1 LYS 69 HA -0.02 0.14 0.52 -0.75 4.32 4.21 3hu5B1 LYS 69 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 3hu5B1 LYS 69 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 3hu5B1 LYS 69 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 3hu5B1 LYS 69 HG3 -0.02 0.05 0.08 -0.04 1.46 1.52 3hu5B1 LYS 69 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3hu5B1 LYS 69 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3hu5B1 LYS 69 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3hu5B1 LYS 69 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 3hu5B1 SER 70 H 0.01 0.08 -0.18 -0.55 8.46 7.83 3hu5B1 SER 70 HA 0.08 0.08 0.29 -0.75 4.49 4.19 3hu5B1 SER 70 HB2 0.10 0.04 0.09 -0.04 3.95 4.14 3hu5B1 SER 70 HB3 0.07 -0.00 0.08 -0.04 3.93 4.03 3hu5B1 ARG 71 H 0.03 0.43 -0.88 -0.55 8.46 7.49 3hu5B1 ARG 71 HA -0.04 0.19 0.83 -0.75 4.34 4.56 3hu5B1 ARG 71 HB2 -0.00 0.03 -0.07 -0.04 1.90 1.81 3hu5B1 ARG 71 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 3hu5B1 ARG 71 HG2 0.05 0.03 -0.09 -0.04 1.67 1.63 3hu5B1 ARG 71 HG3 0.09 -0.03 -0.45 -0.04 1.67 1.23 3hu5B1 ARG 71 HD2 0.10 -0.06 -0.08 -0.04 3.22 3.14 3hu5B1 ARG 71 HD3 0.09 0.00 -0.06 -0.04 3.22 3.22 3hu5B1 GLU 72 H 0.03 0.35 0.05 -0.55 8.60 8.49 3hu5B1 GLU 72 HA -0.04 0.05 0.29 -0.75 4.29 3.84 3hu5B1 GLU 72 HB2 -0.05 0.10 0.06 -0.04 2.09 2.17 3hu5B1 GLU 72 HB3 0.03 -0.02 0.10 -0.04 1.99 2.05 3hu5B1 GLU 72 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 3hu5B1 GLU 72 HG3 -0.09 0.06 0.08 -0.04 2.34 2.34 3hu5B1 HIS 73 H 0.16 0.13 -0.23 -0.55 8.41 7.92 3hu5B1 HIS 73 HA 0.05 0.06 0.40 -0.75 4.63 4.38 3hu5B1 HIS 73 HB2 0.02 0.04 0.01 -0.04 3.26 3.30 3hu5B1 HIS 73 HB3 0.02 0.00 0.06 -0.04 3.20 3.24 3hu5B1 HIS 73 HD2 0.01 0.03 -0.19 -0.04 6.97 6.78 3hu5B1 HIS 73 HE1 0.03 0.16 0.10 -0.04 7.75 8.00 3hu5B1 LEU 74 H -0.84 0.20 -0.31 -0.55 8.37 6.87 3hu5B1 LEU 74 HA -0.17 0.02 0.21 -0.75 4.35 3.66 3hu5B1 LEU 74 HB2 -0.27 0.24 0.08 -0.04 1.64 1.65 3hu5B1 LEU 74 HB3 -0.36 -0.14 -0.04 -0.04 1.64 1.06 3hu5B1 LEU 74 HG -0.47 -0.04 0.03 -0.04 1.64 1.12 3hu5B1 LEU 74 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.75 3hu5B1 LEU 74 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.72 3hu5B1 PHE 75 H 0.22 0.34 -0.61 -0.55 8.34 7.73 3hu5B1 PHE 75 HA -0.05 0.21 0.01 -0.75 4.62 4.03 3hu5B1 PHE 75 HB2 -0.06 0.13 -0.02 -0.04 3.15 3.16 3hu5B1 PHE 75 HB3 -0.04 0.09 -0.19 -0.04 3.06 2.88 3hu5B1 PHE 75 HD2 -0.09 0.19 -0.02 -0.04 7.28 7.32 3hu5B1 PHE 75 HE2 -0.10 0.01 -0.13 -0.04 7.38 7.12 3hu5B1 PHE 75 HZ -0.17 0.19 -0.00 -0.04 7.32 7.29 3hu5B1 LEU 76 H 0.10 0.28 -0.08 -0.55 8.37 8.13 3hu5B1 LEU 76 HA 0.06 -0.03 0.57 -0.75 4.35 4.19 3hu5B1 LEU 76 HB2 0.06 0.03 0.20 -0.04 1.64 1.90 3hu5B1 LEU 76 HB3 0.05 -0.08 0.08 -0.04 1.64 1.65 3hu5B1 LEU 76 HG 0.09 0.20 0.14 -0.04 1.64 2.03 3hu5B1 LEU 76 HD13 0.07 -0.05 -0.02 -0.04 0.93 0.89 3hu5B1 LEU 76 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3hu5B1 GLU 77 H 0.03 0.17 0.27 -0.55 8.60 8.53 3hu5B1 GLU 77 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 3hu5B1 GLU 77 HB2 0.01 0.49 0.66 -0.04 2.09 3.21 3hu5B1 GLU 77 HB3 -0.01 -0.15 0.25 -0.04 1.99 2.05 3hu5B1 GLU 77 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 3hu5B1 GLU 77 HG3 -0.00 -0.09 0.13 -0.04 2.34 2.34 3hu5B1 GLY 78 H -0.01 0.08 0.13 -0.55 8.43 8.09 3hu5B1 GLY 78 HA2 -0.01 0.10 0.61 -0.51 4.01 4.20 3hu5B1 GLY 78 HA3 -0.02 -0.06 0.36 -0.51 4.01 3.77 3hu5B1 GLY 79 H -0.06 0.04 -0.50 -0.55 8.43 7.36 3hu5B1 GLY 79 HA2 -0.13 -0.03 0.02 -0.51 4.01 3.36 3hu5B1 GLY 79 HA3 -0.15 0.09 0.31 -0.51 4.01 3.76 3hu5B1 GLY 80 H -0.34 0.07 0.08 -0.55 8.43 7.70 3hu5B1 GLY 80 HA2 -1.36 -0.06 -0.03 -0.51 4.01 2.06 3hu5B1 GLY 80 HA3 -1.41 0.23 0.66 -0.51 4.01 2.99 3hu5B1 LEU 81 H -0.68 0.24 0.03 -0.55 8.37 7.41 3hu5B1 LEU 81 HA -0.20 0.12 0.76 -0.75 4.35 4.27 3hu5B1 LEU 81 HB2 -0.14 0.03 -0.06 -0.04 1.64 1.43 3hu5B1 LEU 81 HB3 0.02 -0.01 0.07 -0.04 1.64 1.69 3hu5B1 LEU 81 HG -0.08 0.03 -0.29 -0.04 1.64 1.26 3hu5B1 LEU 81 HD13 -0.47 0.01 -0.07 -0.04 0.93 0.36 3hu5B1 LEU 81 HD23 0.22 0.00 -0.09 -0.04 0.89 0.98 3hu5B1 CYS 82 H -0.13 0.14 -0.03 -0.55 8.50 7.94 3hu5B1 CYS 82 HA -0.01 -0.00 0.01 -0.75 4.58 3.82 3hu5B1 CYS 82 HB2 0.20 0.02 -0.21 -0.04 2.97 2.95 3hu5B1 CYS 82 HB3 0.08 0.15 -0.04 -0.04 2.97 3.12 3hu5B1 VAL 83 H -0.00 0.04 -0.43 -0.55 8.24 7.30 3hu5B1 VAL 83 HA 0.22 0.18 0.38 -0.75 4.13 4.16 3hu5B1 VAL 83 HB 0.00 -0.10 -0.05 -0.04 2.12 1.93 3hu5B1 VAL 83 HG13 0.09 0.05 -0.10 -0.04 0.97 0.98 3hu5B1 VAL 83 HG23 -0.03 0.04 -0.27 -0.04 0.95 0.65 3hu5B1 ALA 84 H 0.10 0.69 0.06 -0.55 8.40 8.70 3hu5B1 ALA 84 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 3hu5B1 ALA 84 HB3 0.03 0.03 -0.07 -0.04 1.41 1.35 3hu5B1 GLY 85 H 0.01 0.16 0.13 -0.55 8.43 8.18 3hu5B1 GLY 85 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 3hu5B1 GLY 85 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 3hu5B1 THR 86 H 0.01 0.43 -0.27 -0.55 8.28 7.90 3hu5B1 THR 86 HA -0.00 0.21 0.39 -0.75 4.39 4.23 3hu5B1 THR 86 HB -0.02 -0.02 0.12 -0.04 4.32 4.35 3hu5B1 THR 86 HG23 -0.00 0.06 -0.18 -0.04 1.22 1.06 3hu5B1 PRO 87 HA -0.01 0.16 0.66 -0.51 4.44 4.75 3hu5B1 PRO 87 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.27 3hu5B1 PRO 87 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 3hu5B1 PRO 87 HG2 -0.01 0.05 0.08 -0.04 2.03 2.10 3hu5B1 PRO 87 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3hu5B1 PRO 87 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 3hu5B1 PRO 87 HD3 -0.01 0.21 0.18 -0.04 3.65 3.98 3hu5B1 GLY 88 H -0.03 0.15 -0.12 -0.55 8.43 7.89 3hu5B1 GLY 88 HA2 -0.03 0.09 0.41 -0.51 4.01 3.97 3hu5B1 GLY 88 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 3hu5B1 ALA 89 H -0.01 0.11 -0.46 -0.55 8.40 7.50 3hu5B1 ALA 89 HA 0.02 0.10 0.75 -0.75 4.34 4.45 3hu5B1 ALA 89 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 3hu5B1 GLU 90 H 0.00 0.35 -0.36 -0.55 8.60 8.04 3hu5B1 GLU 90 HA 0.00 0.03 0.44 -0.75 4.29 4.00 3hu5B1 GLU 90 HB2 -0.00 0.13 0.21 -0.04 2.09 2.39 3hu5B1 GLU 90 HB3 0.00 0.00 -0.09 -0.04 1.99 1.87 3hu5B1 GLU 90 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3hu5B1 GLU 90 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 3hu5B1 ILE 91 H 0.00 0.09 0.14 -0.55 8.25 7.93 3hu5B1 ILE 91 HA 0.04 0.07 0.52 -0.75 4.18 4.06 3hu5B1 ILE 91 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 3hu5B1 ILE 91 HG12 0.05 0.02 0.03 -0.04 1.49 1.54 3hu5B1 ILE 91 HG13 0.01 -0.01 0.06 -0.04 1.21 1.22 3hu5B1 ILE 91 HG23 0.01 0.08 -0.24 -0.04 0.93 0.74 3hu5B1 ILE 91 HD13 -0.08 0.02 0.00 -0.04 0.88 0.79 3hu5B1 VAL 92 H 0.04 0.19 0.10 -0.55 8.24 8.03 3hu5B1 VAL 92 HA 0.02 -0.00 0.29 -0.75 4.13 3.68 3hu5B1 VAL 92 HB 0.03 0.04 -0.05 -0.04 2.12 2.09 3hu5B1 VAL 92 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 3hu5B1 VAL 92 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 3hu5B1 ALA 93 H 0.01 0.08 0.11 -0.55 8.40 8.06 3hu5B1 ALA 93 HA 0.00 -0.00 0.45 -0.75 4.34 4.03 3hu5B1 ALA 93 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3hu5B1 GLY 94 H 0.00 0.10 0.15 -0.55 8.43 8.14 3hu5B1 GLY 94 HA2 0.01 -0.00 0.33 -0.51 4.01 3.83 3hu5B1 GLY 94 HA3 0.01 0.19 0.67 -0.51 4.01 4.36 3hu5B1 LEU 95 H 0.02 0.39 -0.20 -0.55 8.37 8.03 3hu5B1 LEU 95 HA 0.05 0.22 0.73 -0.75 4.35 4.58 3hu5B1 LEU 95 HB2 0.05 0.02 -0.03 -0.04 1.64 1.63 3hu5B1 LEU 95 HB3 0.09 -0.01 0.06 -0.04 1.64 1.74 3hu5B1 LEU 95 HG 0.03 -0.03 -0.44 -0.04 1.64 1.16 3hu5B1 LEU 95 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 3hu5B1 LEU 95 HD23 0.03 0.06 -0.15 -0.04 0.89 0.79 3hu5B1 GLU 96 H -0.00 -0.01 -0.15 -0.55 8.60 7.89 3hu5B1 GLU 96 HA -0.10 0.09 0.20 -0.75 4.29 3.73 3hu5B1 GLU 96 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.00 3hu5B1 GLU 96 HB3 -0.06 0.11 0.02 -0.04 1.99 2.01 3hu5B1 GLU 96 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3hu5B1 GLU 96 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.26 3hu5B1 PRO 97 HA -0.18 0.08 0.45 -0.51 4.44 4.29 3hu5B1 PRO 97 HB2 -0.15 -0.02 -0.13 -0.04 2.28 1.95 3hu5B1 PRO 97 HB3 -0.26 0.09 -0.03 -0.04 2.02 1.78 3hu5B1 PRO 97 HG2 -0.26 -0.00 0.02 -0.04 2.03 1.75 3hu5B1 PRO 97 HG3 -1.01 0.07 0.05 -0.04 2.03 1.11 3hu5B1 PRO 97 HD2 -0.16 0.04 0.15 -0.04 3.68 3.67 3hu5B1 PRO 97 HD3 -0.25 0.09 0.18 -0.04 3.65 3.63 3hu5B1 ALA 98 H 0.05 0.16 0.14 -0.55 8.40 8.21 3hu5B1 ALA 98 HA -0.01 0.10 0.73 -0.75 4.34 4.41 3hu5B1 ALA 98 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 3hu5B1 SER 99 H -0.00 0.09 0.12 -0.55 8.46 8.13 3hu5B1 SER 99 HA 0.00 -0.01 0.45 -0.75 4.49 4.18 3hu5B1 SER 99 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 3hu5B1 SER 99 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 3hu5B1 GLY 100 H 0.01 0.10 0.21 -0.55 8.43 8.20 3hu5B1 GLY 100 HA2 0.01 -0.04 0.34 -0.51 4.01 3.82 3hu5B1 GLY 100 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 3hu5B1 GLU 101 H 0.03 0.40 -0.21 -0.55 8.60 8.28 3hu5B1 GLU 101 HA 0.06 0.21 0.63 -0.75 4.29 4.44 3hu5B1 GLU 101 HB2 0.10 -0.05 0.07 -0.04 2.09 2.17 3hu5B1 GLU 101 HB3 0.19 0.06 0.09 -0.04 1.99 2.29 3hu5B1 GLU 101 HG2 0.07 0.15 0.02 -0.04 2.34 2.54 3hu5B1 GLU 101 HG3 0.06 0.06 -0.15 -0.04 2.34 2.26 3hu5B1 THR 102 H 0.06 0.75 0.39 -0.55 8.28 8.94 3hu5B1 THR 102 HA 0.03 0.07 0.73 -0.75 4.39 4.47 3hu5B1 THR 102 HB 0.01 0.05 0.22 -0.04 4.32 4.55 3hu5B1 THR 102 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.01 3hu5B1 VAL 103 H 0.03 0.21 0.20 -0.55 8.24 8.13 3hu5B1 VAL 103 HA 0.08 0.28 0.84 -0.75 4.13 4.58 3hu5B1 VAL 103 HB 0.01 -0.04 0.15 -0.04 2.12 2.19 3hu5B1 VAL 103 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3hu5B1 VAL 103 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 3hu5B1 LEU 104 H 0.01 0.78 0.24 -0.55 8.37 8.85 3hu5B1 LEU 104 HA -0.02 0.08 0.75 -0.75 4.35 4.41 3hu5B1 LEU 104 HB2 -0.05 0.03 -0.14 -0.04 1.64 1.43 3hu5B1 LEU 104 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 3hu5B1 LEU 104 HG -0.05 0.11 -0.31 -0.04 1.64 1.35 3hu5B1 LEU 104 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3hu5B1 LEU 104 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.58 3hu5B1 VAL 105 H -0.02 0.15 0.18 -0.55 8.24 8.00 3hu5B1 VAL 105 HA -0.03 0.33 0.90 -0.75 4.13 4.58 3hu5B1 VAL 105 HB -0.03 -0.03 0.16 -0.04 2.12 2.17 3hu5B1 VAL 105 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.68 3hu5B1 VAL 105 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 3hu5B1 LYS 106 H -0.04 0.63 0.33 -0.55 8.42 8.79 3hu5B1 LYS 106 HA -0.03 0.18 0.77 -0.75 4.32 4.49 3hu5B1 LYS 106 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 3hu5B1 LYS 106 HB3 -0.04 0.02 -0.12 -0.04 1.79 1.62 3hu5B1 LYS 106 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.26 3hu5B1 LYS 106 HG3 0.02 -0.01 -0.40 -0.04 1.46 1.03 3hu5B1 LYS 106 HD2 0.03 0.08 -0.60 -0.04 1.69 1.16 3hu5B1 LYS 106 HD3 -0.02 -0.09 -0.22 -0.04 1.68 1.30 3hu5B1 LYS 106 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 3hu5B1 LYS 106 HE3 -0.01 -0.08 -0.21 -0.04 2.99 2.65 3hu5B1 THR 107 H -0.01 0.15 0.08 -0.55 8.28 7.95 3hu5B1 THR 107 HA -0.06 0.22 1.12 -0.75 4.39 4.92 3hu5B1 THR 107 HB 0.10 0.27 0.21 -0.04 4.32 4.85 3hu5B1 THR 107 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 3hu5B1 ARG 108 H 0.02 0.12 -0.03 -0.55 8.46 8.02 3hu5B1 ARG 108 HA -0.11 0.15 0.78 -0.75 4.34 4.40 3hu5B1 ARG 108 HB2 -0.01 0.08 -0.02 -0.04 1.90 1.91 3hu5B1 ARG 108 HB3 -0.11 -0.16 0.12 -0.04 1.80 1.61 3hu5B1 ARG 108 HG2 -0.02 -0.02 -0.37 -0.04 1.67 1.22 3hu5B1 ARG 108 HG3 -0.04 0.04 -0.06 -0.04 1.67 1.56 3hu5B1 ARG 108 HD2 -0.18 -0.09 0.03 -0.04 3.22 2.94 3hu5B1 ARG 108 HD3 -0.11 0.18 -0.01 -0.04 3.22 3.24 3hu5B1 PHE 109 H -0.25 0.11 0.08 -0.55 8.34 7.72 3hu5B1 PHE 109 HA 0.02 0.06 0.21 -0.75 4.62 4.15 3hu5B1 PHE 109 HB2 0.03 -0.01 0.07 -0.04 3.15 3.21 3hu5B1 PHE 109 HB3 0.02 0.12 -0.33 -0.04 3.06 2.83 3hu5B1 PHE 109 HD2 0.03 0.06 -0.05 -0.04 7.28 7.27 3hu5B1 PHE 109 HE2 0.05 0.03 -0.02 -0.04 7.38 7.40 3hu5B1 PHE 109 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 3hu5B1 SER 110 H 0.16 0.05 -0.11 -0.55 8.46 8.00 3hu5B1 SER 110 HA 0.14 0.12 0.37 -0.75 4.49 4.36 3hu5B1 SER 110 HB2 0.15 0.08 -0.11 -0.04 3.95 4.03 3hu5B1 SER 110 HB3 0.14 0.00 0.00 -0.04 3.93 4.03 3hu5B1 ALA 111 H 0.05 0.19 0.12 -0.55 8.40 8.21 3hu5B1 ALA 111 HA -0.06 0.08 0.26 -0.75 4.34 3.87 3hu5B1 ALA 111 HB3 -0.25 0.02 0.00 -0.04 1.41 1.14 3hu5B1 PHE 112 H 0.26 0.01 -0.61 -0.55 8.34 7.45 3hu5B1 PHE 112 HA 0.00 0.07 0.43 -0.75 4.62 4.37 3hu5B1 PHE 112 HB2 0.02 -0.00 -0.04 -0.04 3.15 3.09 3hu5B1 PHE 112 HB3 0.02 0.06 0.01 -0.04 3.06 3.12 3hu5B1 PHE 112 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 3hu5B1 PHE 112 HE2 -0.05 0.08 -0.11 -0.04 7.38 7.26 3hu5B1 PHE 112 HZ -0.34 0.06 -0.14 -0.04 7.32 6.86 3hu5B1 GLY 114 HA2 0.02 -0.02 0.27 -0.51 4.01 3.76 3hu5B1 GLY 114 HA3 0.01 -0.10 0.26 -0.51 4.01 3.67 3hu5B1 THR 115 H 0.04 0.47 -1.18 -0.55 8.28 7.06 3hu5B1 THR 115 HA -0.00 0.22 0.93 -0.75 4.39 4.78 3hu5B1 THR 115 HB -0.04 -0.06 0.14 -0.04 4.32 4.32 3hu5B1 THR 115 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 3hu5B1 GLU 116 H -0.01 0.18 0.13 -0.55 8.60 8.35 3hu5B1 GLU 116 HA 0.02 0.14 0.58 -0.75 4.29 4.27 3hu5B1 GLU 116 HB2 0.01 0.05 0.16 -0.04 2.09 2.26 3hu5B1 GLU 116 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 3hu5B1 GLU 116 HG2 -0.02 0.06 -0.13 -0.04 2.34 2.20 3hu5B1 GLU 116 HG3 -0.01 0.01 0.04 -0.04 2.34 2.35 3hu5B1 CYS 117 H -0.05 0.14 -0.40 -0.55 8.50 7.64 3hu5B1 CYS 117 HA -0.13 0.04 0.12 -0.75 4.58 3.86 3hu5B1 CYS 117 HB2 -0.28 0.12 -0.01 -0.04 2.97 2.77 3hu5B1 CYS 117 HB3 -0.43 -0.06 -0.06 -0.04 2.97 2.38 3hu5B1 ASP 118 H 0.13 0.12 -0.21 -0.55 8.40 7.89 3hu5B1 ASP 118 HA 0.32 0.06 0.17 -0.75 4.63 4.43 3hu5B1 ASP 118 HB2 0.41 -0.02 0.05 -0.04 2.71 3.12 3hu5B1 ASP 118 HB3 0.17 0.04 0.06 -0.04 2.70 2.93 3hu5B1 LEU 120 HA 0.01 -0.10 0.34 -0.75 4.35 3.85 3hu5B1 LEU 120 HB2 -0.03 0.08 0.04 -0.04 1.64 1.69 3hu5B1 LEU 120 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 3hu5B1 LEU 120 HG -0.01 0.15 0.05 -0.04 1.64 1.79 3hu5B1 LEU 120 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 3hu5B1 LEU 120 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 3hu5B1 LEU 121 H 0.04 0.57 -0.91 -0.55 8.37 7.52 3hu5B1 LEU 121 HA 0.03 0.01 0.29 -0.75 4.35 3.93 3hu5B1 LEU 121 HB2 0.17 0.07 0.09 -0.04 1.64 1.93 3hu5B1 LEU 121 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.66 3hu5B1 LEU 121 HG -0.11 0.21 -0.06 -0.04 1.64 1.64 3hu5B1 LEU 121 HD13 -0.36 -0.03 -0.15 -0.04 0.93 0.34 3hu5B1 LEU 121 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 3hu5B1 ARG 122 H 0.12 0.66 0.30 -0.55 8.46 8.99 3hu5B1 ARG 122 HA 0.09 0.11 0.45 -0.75 4.34 4.23 3hu5B1 ARG 122 HB2 0.07 0.00 0.03 -0.04 1.90 1.96 3hu5B1 ARG 122 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 3hu5B1 ARG 122 HG2 0.05 0.02 0.03 -0.04 1.67 1.73 3hu5B1 ARG 122 HG3 0.19 0.06 0.10 -0.04 1.67 1.99 3hu5B1 ARG 122 HD2 0.09 -0.04 0.03 -0.04 3.22 3.26 3hu5B1 ARG 122 HD3 0.08 -0.01 0.01 -0.04 3.22 3.26 3hu5B1 ARG 123 H 0.05 0.18 -0.24 -0.55 8.46 7.88 3hu5B1 ARG 123 HA 0.03 0.02 0.48 -0.75 4.34 4.10 3hu5B1 ARG 123 HB2 0.02 -0.06 0.07 -0.04 1.90 1.90 3hu5B1 ARG 123 HB3 0.03 0.18 0.09 -0.04 1.80 2.05 3hu5B1 ARG 123 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.58 3hu5B1 ARG 123 HG3 0.02 0.05 -0.24 -0.04 1.67 1.47 3hu5B1 ARG 123 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3hu5B1 ARG 123 HD3 0.02 0.04 0.12 -0.04 3.22 3.36 3hu5B1 ARG 124 H 0.04 0.36 -0.32 -0.55 8.46 7.99 3hu5B1 ARG 124 HA 0.03 0.05 0.53 -0.75 4.34 4.20 3hu5B1 ARG 124 HB2 0.03 -0.01 0.07 -0.04 1.90 1.96 3hu5B1 ARG 124 HB3 0.04 0.07 0.11 -0.04 1.80 1.98 3hu5B1 ARG 124 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 3hu5B1 ARG 124 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 3hu5B1 ARG 124 HD2 0.04 -0.03 0.06 -0.04 3.22 3.25 3hu5B1 ARG 124 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 3hu5B1 GLY 125 H 0.05 0.23 -0.49 -0.55 8.43 7.67 3hu5B1 GLY 125 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 3hu5B1 GLY 125 HA3 0.03 0.02 0.51 -0.51 4.01 4.06 3hu5B1 VAL 126 H 0.08 0.38 -0.06 -0.55 8.24 8.09 3hu5B1 VAL 126 HA 0.05 0.11 0.41 -0.75 4.13 3.94 3hu5B1 VAL 126 HB 0.16 -0.04 0.04 -0.04 2.12 2.23 3hu5B1 VAL 126 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.79 3hu5B1 VAL 126 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 3hu5B1 ASP 127 H 0.04 0.44 0.42 -0.55 8.40 8.75 3hu5B1 ASP 127 HA 0.05 0.22 0.93 -0.75 4.63 5.07 3hu5B1 ASP 127 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.83 3hu5B1 ASP 127 HB3 -0.01 0.08 0.05 -0.04 2.70 2.77 3hu5B1 THR 128 H 0.04 0.32 0.19 -0.55 8.28 8.28 3hu5B1 THR 128 HA 0.04 0.31 0.99 -0.75 4.39 4.97 3hu5B1 THR 128 HB -0.17 -0.11 0.05 -0.04 4.32 4.06 3hu5B1 THR 128 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.91 3hu5B1 LEU 129 H 0.01 0.80 0.29 -0.55 8.37 8.92 3hu5B1 LEU 129 HA -0.12 0.27 1.09 -0.75 4.35 4.83 3hu5B1 LEU 129 HB2 -0.19 0.01 -0.13 -0.04 1.64 1.28 3hu5B1 LEU 129 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 3hu5B1 LEU 129 HG -0.07 0.04 -0.47 -0.04 1.64 1.09 3hu5B1 LEU 129 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.63 3hu5B1 LEU 129 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.64 3hu5B1 LEU 130 H -0.13 0.80 0.45 -0.55 8.37 8.93 3hu5B1 LEU 130 HA -0.07 0.25 0.83 -0.75 4.35 4.61 3hu5B1 LEU 130 HB2 -0.08 -0.11 0.23 -0.04 1.64 1.64 3hu5B1 LEU 130 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 3hu5B1 LEU 130 HG -0.34 0.10 -0.09 -0.04 1.64 1.26 3hu5B1 LEU 130 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.50 3hu5B1 LEU 130 HD23 -0.20 -0.01 -0.21 -0.04 0.89 0.44 3hu5B1 VAL 131 H -0.04 0.69 0.40 -0.55 8.24 8.75 3hu5B1 VAL 131 HA -0.06 0.14 0.91 -0.75 4.13 4.37 3hu5B1 VAL 131 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 3hu5B1 VAL 131 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.73 3hu5B1 VAL 131 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.68 3hu5B1 SER 132 H -0.07 0.57 0.33 -0.55 8.46 8.74 3hu5B1 SER 132 HA -0.10 0.10 0.44 -0.75 4.49 4.18 3hu5B1 SER 132 HB2 -0.05 0.09 0.24 -0.04 3.95 4.19 3hu5B1 SER 132 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.75 3hu5B1 GLY 133 H -0.11 0.69 0.40 -0.55 8.43 8.87 3hu5B1 GLY 133 HA2 -0.07 0.04 0.34 -0.51 4.01 3.81 3hu5B1 GLY 133 HA3 -0.09 0.11 0.93 -0.51 4.01 4.45 3hu5B1 THR 134 H -0.14 0.81 0.40 -0.55 8.28 8.79 3hu5B1 THR 134 HA -0.17 -0.03 0.94 -0.75 4.39 4.38 3hu5B1 THR 134 HB -0.07 0.02 -0.31 -0.04 4.32 3.91 3hu5B1 THR 134 HG23 -0.17 0.04 -0.06 -0.04 1.22 1.00 3hu5B1 GLN 135 H -0.21 -0.02 0.20 -0.55 8.47 7.89 3hu5B1 GLN 135 HA -0.12 0.24 0.54 -0.75 4.36 4.26 3hu5B1 GLN 135 HB2 -0.02 -0.06 0.19 -0.04 2.15 2.22 3hu5B1 GLN 135 HB3 -0.06 0.10 0.10 -0.04 2.02 2.13 3hu5B1 GLN 135 HG2 -0.15 0.04 0.13 -0.04 2.40 2.38 3hu5B1 GLN 135 HG3 -0.12 -0.14 0.03 -0.04 2.39 2.12 3hu5B1 GLN 135 HE21 0.09 0.07 -0.00 -0.04 6.97 7.09 3hu5B1 GLN 135 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 3hu5B1 TYR 136 H 0.02 0.81 0.33 -0.55 8.29 8.90 3hu5B1 TYR 136 HA -0.06 0.04 0.24 -0.75 4.56 4.02 3hu5B1 TYR 136 HB2 -0.05 -0.11 -0.01 -0.04 3.06 2.86 3hu5B1 TYR 136 HB3 -0.05 0.07 -0.15 -0.04 2.98 2.81 3hu5B1 TYR 136 HD2 -0.04 -0.08 -0.32 -0.04 7.15 6.67 3hu5B1 TYR 136 HE2 -0.02 0.13 -0.17 -0.04 6.85 6.75 3hu5B1 PRO 137 HA -0.01 0.18 0.44 -0.51 4.44 4.54 3hu5B1 PRO 137 HB2 -0.08 0.06 -0.03 -0.04 2.28 2.19 3hu5B1 PRO 137 HB3 -0.03 0.05 0.07 -0.04 2.02 2.08 3hu5B1 PRO 137 HG2 -0.08 0.03 -0.03 -0.04 2.03 1.91 3hu5B1 PRO 137 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 3hu5B1 PRO 137 HD2 0.03 -0.03 -0.07 -0.04 3.68 3.56 3hu5B1 PRO 137 HD3 0.08 0.10 0.03 -0.04 3.65 3.82 3hu5B1 ASN 138 H -0.18 0.33 -0.39 -0.55 8.53 7.75 3hu5B1 ASN 138 HA -0.73 0.18 0.63 -0.75 4.76 4.09 3hu5B1 ASN 138 HB2 -0.38 -0.10 0.21 -0.04 2.88 2.57 3hu5B1 ASN 138 HB3 -1.35 0.04 0.07 -0.04 2.79 1.50 3hu5B1 ASN 138 HD21 -0.10 0.02 -0.03 -0.04 7.03 6.89 3hu5B1 ASN 138 HD22 -0.16 0.03 0.01 -0.04 7.74 7.57 3hu5B1 CYS 139 H -0.22 0.09 0.20 -0.55 8.50 8.01 3hu5B1 CYS 139 HA 0.05 0.14 0.39 -0.75 4.58 4.40 3hu5B1 CYS 139 HB2 -0.12 0.11 0.06 -0.04 2.97 2.98 3hu5B1 CYS 139 HB3 -0.03 0.06 0.02 -0.04 2.97 2.99 3hu5B1 ILE 140 H -0.13 0.25 -0.29 -0.55 8.25 7.53 3hu5B1 ILE 140 HA -0.08 0.10 0.47 -0.75 4.18 3.92 3hu5B1 ILE 140 HB -0.13 0.06 -0.17 -0.04 1.89 1.60 3hu5B1 ILE 140 HG12 -0.18 -0.09 -0.59 -0.04 1.49 0.59 3hu5B1 ILE 140 HG13 -0.35 -0.02 -0.41 -0.04 1.21 0.39 3hu5B1 ILE 140 HG23 -0.18 0.01 -0.29 -0.04 0.93 0.43 3hu5B1 ILE 140 HD13 -0.16 -0.02 -0.53 -0.04 0.88 0.13 3hu5B1 ARG 141 H -0.03 0.40 -0.25 -0.55 8.46 8.03 3hu5B1 ARG 141 HA 0.02 0.06 0.22 -0.75 4.34 3.88 3hu5B1 ARG 141 HB2 0.02 0.14 0.09 -0.04 1.90 2.11 3hu5B1 ARG 141 HB3 -0.02 0.09 -0.12 -0.04 1.80 1.71 3hu5B1 ARG 141 HG2 0.01 -0.04 -0.15 -0.04 1.67 1.44 3hu5B1 ARG 141 HG3 0.01 0.00 0.02 -0.04 1.67 1.65 3hu5B1 ARG 141 HD2 0.00 0.06 -0.01 -0.04 3.22 3.23 3hu5B1 ARG 141 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 3hu5B1 GLY 142 H -0.00 0.48 -0.40 -0.55 8.43 7.96 3hu5B1 GLY 142 HA2 0.08 0.05 0.25 -0.51 4.01 3.88 3hu5B1 GLY 142 HA3 0.12 -0.02 0.18 -0.51 4.01 3.78 3hu5B1 THR 143 H 0.06 0.52 -0.33 -0.55 8.28 7.98 3hu5B1 THR 143 HA 0.25 -0.13 0.37 -0.75 4.39 4.12 3hu5B1 THR 143 HB 0.03 0.22 0.17 -0.04 4.32 4.70 3hu5B1 THR 143 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.12 3hu5B1 ALA 144 H 0.05 0.50 -0.25 -0.55 8.40 8.16 3hu5B1 ALA 144 HA 0.08 0.03 0.10 -0.75 4.34 3.80 3hu5B1 ALA 144 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 3hu5B1 VAL 145 H 0.05 0.63 -0.09 -0.55 8.24 8.28 3hu5B1 VAL 145 HA 0.10 0.09 0.40 -0.75 4.13 3.97 3hu5B1 VAL 145 HB 0.05 0.05 0.06 -0.04 2.12 2.24 3hu5B1 VAL 145 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3hu5B1 VAL 145 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 3hu5B1 ASP 146 H 0.06 0.47 -0.26 -0.55 8.40 8.12 3hu5B1 ASP 146 HA -0.05 0.04 0.53 -0.75 4.63 4.40 3hu5B1 ASP 146 HB2 0.05 0.04 0.11 -0.04 2.71 2.86 3hu5B1 ASP 146 HB3 -0.35 -0.04 -0.05 -0.04 2.70 2.22 3hu5B1 ALA 147 H 0.01 0.55 -0.21 -0.55 8.40 8.20 3hu5B1 ALA 147 HA -0.30 -0.00 0.30 -0.75 4.34 3.59 3hu5B1 ALA 147 HB3 0.15 0.02 -0.01 -0.04 1.41 1.52 3hu5B1 PHE 148 H 0.20 0.47 -0.27 -0.55 8.34 8.19 3hu5B1 PHE 148 HA 0.03 0.20 0.38 -0.75 4.62 4.47 3hu5B1 PHE 148 HB2 0.01 -0.00 0.08 -0.04 3.15 3.19 3hu5B1 PHE 148 HB3 -0.01 0.05 0.18 -0.04 3.06 3.25 3hu5B1 PHE 148 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 3hu5B1 PHE 148 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 3hu5B1 PHE 148 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 3hu5B1 ALA 149 H 0.05 0.51 -0.14 -0.55 8.40 8.27 3hu5B1 ALA 149 HA -0.23 0.04 0.57 -0.75 4.34 3.97 3hu5B1 ALA 149 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.45 3hu5B1 LEU 150 H -0.10 0.36 -0.45 -0.55 8.37 7.62 3hu5B1 LEU 150 HA -0.12 0.04 0.56 -0.75 4.35 4.07 3hu5B1 LEU 150 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 3hu5B1 LEU 150 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 3hu5B1 LEU 150 HG -0.21 0.11 -0.04 -0.04 1.64 1.46 3hu5B1 LEU 150 HD13 -0.44 -0.05 -0.08 -0.04 0.93 0.32 3hu5B1 LEU 150 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 3hu5B1 ASP 151 H -0.19 0.35 -0.54 -0.55 8.40 7.48 3hu5B1 ASP 151 HA -0.23 0.08 0.24 -0.75 4.63 3.97 3hu5B1 ASP 151 HB2 -0.25 0.25 -0.16 -0.04 2.71 2.51 3hu5B1 ASP 151 HB3 -0.20 -0.06 0.16 -0.04 2.70 2.56 3hu5B1 TYR 152 H 0.03 0.33 -0.22 -0.55 8.29 7.89 3hu5B1 TYR 152 HA -0.02 0.16 0.57 -0.75 4.56 4.51 3hu5B1 TYR 152 HB2 0.02 -0.03 -0.22 -0.04 3.06 2.78 3hu5B1 TYR 152 HB3 0.02 -0.05 -0.30 -0.04 2.98 2.61 3hu5B1 TYR 152 HD2 -0.03 0.02 -0.25 -0.04 7.15 6.85 3hu5B1 TYR 152 HE2 0.04 0.03 -0.13 -0.04 6.85 6.75 3hu5B1 ASP 153 H 0.09 0.76 0.36 -0.55 8.40 9.07 3hu5B1 ASP 153 HA 0.09 0.11 0.77 -0.75 4.63 4.84 3hu5B1 ASP 153 HB2 0.02 0.10 0.29 -0.04 2.71 3.09 3hu5B1 ASP 153 HB3 0.02 -0.06 0.01 -0.04 2.70 2.64 3hu5B1 VAL 154 H 0.12 0.23 0.17 -0.55 8.24 8.22 3hu5B1 VAL 154 HA 0.04 0.27 0.89 -0.75 4.13 4.58 3hu5B1 VAL 154 HB 0.10 -0.04 0.14 -0.04 2.12 2.28 3hu5B1 VAL 154 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.74 3hu5B1 VAL 154 HG23 0.18 0.09 -0.25 -0.04 0.95 0.94 3hu5B1 VAL 155 H -0.02 0.61 0.26 -0.55 8.24 8.53 3hu5B1 VAL 155 HA -0.00 0.40 0.92 -0.75 4.13 4.69 3hu5B1 VAL 155 HB -0.05 -0.09 0.06 -0.04 2.12 2.00 3hu5B1 VAL 155 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 3hu5B1 VAL 155 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 3hu5B1 VAL 156 H -0.00 0.75 0.22 -0.55 8.24 8.66 3hu5B1 VAL 156 HA -0.02 0.08 0.83 -0.75 4.13 4.27 3hu5B1 VAL 156 HB 0.03 0.05 0.18 -0.04 2.12 2.34 3hu5B1 VAL 156 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.72 3hu5B1 VAL 156 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 3hu5B1 VAL 157 H -0.02 0.59 0.23 -0.55 8.24 8.49 3hu5B1 VAL 157 HA 0.02 0.33 0.74 -0.75 4.13 4.46 3hu5B1 VAL 157 HB -0.00 0.06 0.18 -0.04 2.12 2.31 3hu5B1 VAL 157 HG13 0.03 -0.05 -0.11 -0.04 0.97 0.79 3hu5B1 VAL 157 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 3hu5B1 THR 158 H 0.04 0.52 0.04 -0.55 8.28 8.34 3hu5B1 THR 158 HA 0.15 0.10 -0.19 -0.75 4.39 3.70 3hu5B1 THR 158 HB 0.11 0.01 -0.11 -0.04 4.32 4.29 3hu5B1 THR 158 HG23 0.08 0.08 -0.18 -0.04 1.22 1.16 3hu5B1 ASP 159 H 0.04 -0.02 -0.01 -0.55 8.40 7.86 3hu5B1 ASP 159 HA 0.06 0.27 0.83 -0.75 4.63 5.03 3hu5B1 ASP 159 HB2 0.03 0.07 0.19 -0.04 2.71 2.95 3hu5B1 ASP 159 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 3hu5B1 ALA 160 H 0.01 0.36 -0.36 -0.55 8.40 7.86 3hu5B1 ALA 160 HA -0.01 0.16 0.86 -0.75 4.34 4.59 3hu5B1 ALA 160 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3hu5B1 CYS 161 H -0.06 0.30 -0.21 -0.55 8.50 7.98 3hu5B1 CYS 161 HA -0.24 0.36 0.90 -0.75 4.58 4.84 3hu5B1 CYS 161 HB2 -0.70 0.06 -0.01 -0.04 2.97 2.28 3hu5B1 CYS 161 HB3 -1.20 -0.11 -0.03 -0.04 2.97 1.60 3hu5B1 SER 162 H -0.26 0.30 0.30 -0.55 8.46 8.25 3hu5B1 SER 162 HA 0.11 0.30 1.06 -0.75 4.49 5.21 3hu5B1 SER 162 HB2 0.03 -0.15 -0.30 -0.04 3.95 3.49 3hu5B1 SER 162 HB3 0.00 0.22 -0.45 -0.04 3.93 3.66 3hu5B1 ALA 163 H 0.10 0.39 0.19 -0.55 8.40 8.53 3hu5B1 ALA 163 HA 0.09 0.09 0.88 -0.75 4.34 4.63 3hu5B1 ALA 163 HB3 0.12 0.05 -0.04 -0.04 1.41 1.49 3hu5B1 ARG 164 H 0.04 0.16 0.19 -0.55 8.46 8.30 3hu5B1 ARG 164 HA 0.03 -0.06 0.57 -0.75 4.34 4.14 3hu5B1 ARG 164 HB2 0.02 -0.03 0.16 -0.04 1.90 2.01 3hu5B1 ARG 164 HB3 0.03 0.09 0.10 -0.04 1.80 1.98 3hu5B1 ARG 164 HG2 0.04 -0.06 0.15 -0.04 1.67 1.77 3hu5B1 ARG 164 HG3 0.03 -0.05 0.12 -0.04 1.67 1.74 3hu5B1 ARG 164 HD2 0.05 0.10 0.04 -0.04 3.22 3.37 3hu5B1 ARG 164 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 3hu5B1 THR 165 H 0.02 0.03 0.03 -0.55 8.28 7.81 3hu5B1 THR 165 HA 0.01 0.35 0.57 -0.75 4.39 4.57 3hu5B1 THR 165 HB 0.00 0.06 0.18 -0.04 4.32 4.52 3hu5B1 THR 165 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 3hu5B1 PRO 166 HA -0.01 0.11 0.64 -0.51 4.44 4.67 3hu5B1 PRO 166 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 3hu5B1 PRO 166 HB3 -0.00 0.11 0.12 -0.04 2.02 2.20 3hu5B1 PRO 166 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 3hu5B1 PRO 166 HG3 0.01 0.13 0.09 -0.04 2.03 2.21 3hu5B1 PRO 166 HD2 0.00 0.10 0.25 -0.04 3.68 3.98 3hu5B1 PRO 166 HD3 0.01 0.24 0.15 -0.04 3.65 4.01 3hu5B1 GLY 167 H -0.02 0.15 -0.15 -0.55 8.43 7.87 3hu5B1 GLY 167 HA2 -0.04 0.13 0.38 -0.51 4.01 3.97 3hu5B1 GLY 167 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 3hu5B1 VAL 168 H -0.03 0.05 -0.31 -0.55 8.24 7.41 3hu5B1 VAL 168 HA -0.05 0.13 0.47 -0.75 4.13 3.93 3hu5B1 VAL 168 HB -0.01 -0.08 0.15 -0.04 2.12 2.15 3hu5B1 VAL 168 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 3hu5B1 VAL 168 HG23 -0.01 0.02 0.03 -0.04 0.95 0.94 3hu5B1 ALA 169 H -0.08 0.34 -0.16 -0.55 8.40 7.95 3hu5B1 ALA 169 HA -0.74 -0.00 0.31 -0.75 4.34 3.16 3hu5B1 ALA 169 HB3 -0.17 0.04 0.06 -0.04 1.41 1.31 3hu5B1 GLU 170 H -0.15 0.58 -0.08 -0.55 8.60 8.41 3hu5B1 GLU 170 HA -0.16 0.04 0.41 -0.75 4.29 3.83 3hu5B1 GLU 170 HB2 -0.08 0.03 0.16 -0.04 2.09 2.16 3hu5B1 GLU 170 HB3 -0.07 0.01 -0.04 -0.04 1.99 1.84 3hu5B1 GLU 170 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 3hu5B1 GLU 170 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.25 3hu5B1 SER 171 H -0.11 0.45 -0.23 -0.55 8.46 8.02 3hu5B1 SER 171 HA -0.07 0.05 0.35 -0.75 4.49 4.06 3hu5B1 SER 171 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 3hu5B1 SER 171 HB3 -0.06 -0.00 0.10 -0.04 3.93 3.93 3hu5B1 ASN 172 H -0.19 0.43 -0.24 -0.55 8.53 7.98 3hu5B1 ASN 172 HA -0.07 0.05 0.53 -0.75 4.76 4.52 3hu5B1 ASN 172 HB2 -0.25 0.04 0.07 -0.04 2.88 2.69 3hu5B1 ASN 172 HB3 0.01 0.02 -0.11 -0.04 2.79 2.66 3hu5B1 ASN 172 HD21 -0.04 -0.09 -0.01 -0.04 7.03 6.85 3hu5B1 ASN 172 HD22 -0.09 0.57 0.11 -0.04 7.74 8.29 3hu5B1 ILE 173 H -0.31 0.55 -0.06 -0.55 8.25 7.88 3hu5B1 ILE 173 HA -0.05 0.03 0.41 -0.75 4.18 3.82 3hu5B1 ILE 173 HB -0.15 0.06 0.16 -0.04 1.89 1.92 3hu5B1 ILE 173 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 3hu5B1 ILE 173 HG13 -0.54 0.05 0.02 -0.04 1.21 0.71 3hu5B1 ILE 173 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 3hu5B1 ILE 173 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 3hu5B1 ASN 174 H -0.09 0.50 -0.10 -0.55 8.53 8.29 3hu5B1 ASN 174 HA -0.05 0.03 0.35 -0.75 4.76 4.33 3hu5B1 ASN 174 HB2 -0.06 0.05 0.11 -0.04 2.88 2.94 3hu5B1 ASN 174 HB3 -0.04 -0.06 0.00 -0.04 2.79 2.65 3hu5B1 ASN 174 HD21 -0.05 -0.11 -0.06 -0.04 7.03 6.76 3hu5B1 ASN 174 HD22 -0.05 -0.06 -0.06 -0.04 7.74 7.52 3hu5B1 ASP 175 H -0.06 0.42 -0.25 -0.55 8.40 7.96 3hu5B1 ASP 175 HA -0.04 -0.04 0.35 -0.75 4.63 4.14 3hu5B1 ASP 175 HB2 -0.04 0.14 0.17 -0.04 2.71 2.94 3hu5B1 ASP 175 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.66 3hu5B1 ARG 177 HA -0.07 0.19 0.44 -0.75 4.34 4.15 3hu5B1 ARG 177 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 3hu5B1 ARG 177 HB3 -0.04 -0.10 -0.09 -0.04 1.80 1.53 3hu5B1 ARG 177 HG2 -0.03 -0.01 0.17 -0.04 1.67 1.76 3hu5B1 ARG 177 HG3 -0.03 0.06 0.10 -0.04 1.67 1.76 3hu5B1 ARG 177 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 3hu5B1 ARG 177 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3hu5B1 ALA 178 H -0.06 0.52 -0.68 -0.55 8.40 7.64 3hu5B1 ALA 178 HA -0.04 -0.03 0.34 -0.75 4.34 3.86 3hu5B1 ALA 178 HB3 -0.03 -0.03 0.14 -0.04 1.41 1.44 3hu5B1 GLY 180 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.63 3hu5B1 GLY 180 HA3 -0.01 -0.11 0.30 -0.51 4.01 3.68 3hu5B1 ILE 181 H -0.28 0.22 0.11 -0.55 8.25 7.76 3hu5B1 ILE 181 HA -0.10 0.05 0.73 -0.75 4.18 4.11 3hu5B1 ILE 181 HB -0.17 0.08 0.01 -0.04 1.89 1.76 3hu5B1 ILE 181 HG12 -0.28 0.00 -0.04 -0.04 1.49 1.13 3hu5B1 ILE 181 HG13 -0.92 0.01 -0.10 -0.04 1.21 0.16 3hu5B1 ILE 181 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 3hu5B1 ILE 181 HD13 -0.24 -0.03 -0.17 -0.04 0.88 0.40 3hu5B1 THR 182 H -0.00 0.33 0.28 -0.55 8.28 8.34 3hu5B1 THR 182 HA -0.01 0.07 0.57 -0.75 4.39 4.26 3hu5B1 THR 182 HB 0.00 0.04 0.25 -0.04 4.32 4.57 3hu5B1 THR 182 HG23 0.00 -0.04 -0.12 -0.04 1.22 1.03 3hu5B1 CYS 183 H -0.01 0.25 0.15 -0.55 8.50 8.35 3hu5B1 CYS 183 HA 0.02 0.27 0.97 -0.75 4.58 5.09 3hu5B1 CYS 183 HB2 -0.01 0.03 0.23 -0.04 2.97 3.18 3hu5B1 CYS 183 HB3 0.03 -0.13 0.05 -0.04 2.97 2.87 3hu5B1 VAL 184 H 0.02 0.55 0.23 -0.55 8.24 8.49 3hu5B1 VAL 184 HA 0.02 0.18 0.83 -0.75 4.13 4.40 3hu5B1 VAL 184 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 3hu5B1 VAL 184 HG13 0.01 0.01 -0.24 -0.04 0.97 0.70 3hu5B1 VAL 184 HG23 0.02 0.03 -0.26 -0.04 0.95 0.69 3hu5B1 PRO 185 HA 0.03 -0.06 0.70 -0.51 4.44 4.60 3hu5B1 PRO 185 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 3hu5B1 PRO 185 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 3hu5B1 PRO 185 HG2 0.02 0.08 0.07 -0.04 2.03 2.15 3hu5B1 PRO 185 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 3hu5B1 PRO 185 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 3hu5B1 PRO 185 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 3hu5B1 LEU 186 H 0.03 0.13 0.16 -0.55 8.37 8.14 3hu5B1 LEU 186 HA 0.04 0.15 0.28 -0.75 4.35 4.06 3hu5B1 LEU 186 HB2 0.03 0.03 0.09 -0.04 1.64 1.74 3hu5B1 LEU 186 HB3 0.03 -0.02 0.12 -0.04 1.64 1.72 3hu5B1 LEU 186 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 3hu5B1 LEU 186 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 3hu5B1 LEU 186 HD23 0.03 0.04 -0.05 -0.04 0.89 0.86 3hu5B1 THR 187 H 0.02 0.06 -0.21 -0.55 8.28 7.61 3hu5B1 THR 187 HA 0.03 0.14 0.33 -0.75 4.39 4.14 3hu5B1 THR 187 HB 0.02 0.05 0.06 -0.04 4.32 4.40 3hu5B1 THR 187 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 3hu5B1 ALA 188 H 0.03 0.35 -0.51 -0.55 8.40 7.71 3hu5B1 ALA 188 HA 0.02 0.11 0.65 -0.75 4.34 4.37 3hu5B1 ALA 188 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3hu5B1 LEU 189 H 0.05 0.44 -0.31 -0.55 8.37 8.00 3hu5B1 LEU 189 HA 0.04 0.06 0.02 -0.75 4.35 3.72 3hu5B1 LEU 189 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 3hu5B1 LEU 189 HB3 0.10 0.07 0.13 -0.04 1.64 1.90 3hu5B1 LEU 189 HG 0.13 0.01 -0.25 -0.04 1.64 1.48 3hu5B1 LEU 189 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 3hu5B1 LEU 189 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.00 3hu5B1 ASP 190 H 0.08 0.15 -0.10 -0.55 8.40 7.97 3hu5B1 ASP 190 HA 0.11 0.09 0.34 -0.75 4.63 4.42 3hu5B1 ASP 190 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 3hu5B1 ASP 190 HB3 0.06 0.04 -0.03 -0.04 2.70 2.73 3hu5B1 ASP 191 H 0.04 0.10 -0.35 -0.55 8.40 7.63 3hu5B1 ASP 191 HA 0.03 0.04 0.33 -0.75 4.63 4.28 3hu5B1 ASP 191 HB2 0.02 0.14 0.07 -0.04 2.71 2.90 3hu5B1 ASP 191 HB3 0.02 0.01 -0.03 -0.04 2.70 2.65 3hu5B1 VAL 192 H 0.03 0.42 -0.15 -0.55 8.24 7.98 3hu5B1 VAL 192 HA 0.01 0.02 0.43 -0.75 4.13 3.84 3hu5B1 VAL 192 HB 0.01 0.03 0.07 -0.04 2.12 2.19 3hu5B1 VAL 192 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 3hu5B1 VAL 192 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 3hu5B1 LEU 193 H 0.03 0.51 -0.13 -0.55 8.37 8.23 3hu5B1 LEU 193 HA -0.01 0.07 0.24 -0.75 4.35 3.89 3hu5B1 LEU 193 HB2 0.08 0.01 0.07 -0.04 1.64 1.75 3hu5B1 LEU 193 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.59 3hu5B1 LEU 193 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 3hu5B1 LEU 193 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3hu5B1 LEU 193 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.57 3hu5B1 ALA 194 H 0.04 0.49 -0.20 -0.55 8.40 8.17 3hu5B1 ALA 194 HA 0.03 0.04 0.53 -0.75 4.34 4.19 3hu5B1 ALA 194 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 3hu5B1 ARG 195 H 0.02 0.37 -0.47 -0.55 8.46 7.82 3hu5B1 ARG 195 HA 0.01 -0.04 0.21 -0.75 4.34 3.77 3hu5B1 ARG 195 HB2 0.01 0.17 0.08 -0.04 1.90 2.12 3hu5B1 ARG 195 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 3hu5B1 ARG 195 HG2 0.01 -0.11 0.02 -0.04 1.67 1.55 3hu5B1 ARG 195 HG3 0.01 0.17 0.11 -0.04 1.67 1.92 3hu5B1 ARG 195 HD2 0.01 0.09 0.11 -0.04 3.22 3.39 3hu5B1 ARG 195 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18