============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 17.483 28.459 126.014 -99.200 -91.000 PHE 29 1.000 5.434 25.183 133.181 -99.200 -91.000 PHE 37 1.000 8.384 22.916 120.662 -99.200 -91.000 HIS 46 0.900 2.684 20.630 109.918 -99.200 -91.000 TYR 47 0.840 6.316 17.806 116.983 -99.200 -91.000 HIS 54 0.900 -1.543 21.691 121.791 -99.200 -91.000 TRP 57 1.040 1.940 16.858 135.866 -99.200 -91.000 TRP6 57 1.020 3.117 16.303 137.872 -99.200 -91.000 PHE 63 1.000 12.450 7.457 131.017 -99.200 -91.000 PHE 72 1.000 1.731 10.818 123.845 -99.200 -91.000 PHE 90 1.000 7.422 13.368 127.126 -99.200 -91.000 PHE 91 1.000 15.283 12.692 129.538 -99.200 -91.000 PHE 103 1.000 17.083 17.023 128.111 -99.200 -91.000 TYR 106 0.840 11.012 15.712 120.323 -99.200 -91.000 TYR 107 0.840 15.269 8.284 121.446 -99.200 -91.000 HIS 111 0.900 16.126 4.657 122.584 -99.200 -91.000 PHE 113 1.000 13.679 6.402 126.581 -99.200 -91.000 PHE 130 1.000 22.357 23.589 139.650 -99.200 -91.000 TYR 139 0.840 18.886 40.752 131.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcyB1 SER -2 HA 0.04 -0.10 0.22 -0.75 4.49 3.90 3hcyB1 SER -2 HB2 0.02 -0.01 0.04 -0.04 3.95 3.97 3hcyB1 SER -2 HB3 0.03 0.03 -0.09 -0.04 3.93 3.86 3hcyB1 ASN -1 H 0.06 0.08 0.07 -0.55 8.53 8.19 3hcyB1 ASN -1 HA -0.00 -0.04 0.32 -0.75 4.76 4.29 3hcyB1 ASN -1 HB2 -0.02 -0.05 0.01 -0.04 2.88 2.79 3hcyB1 ASN -1 HB3 0.09 0.05 0.13 -0.04 2.79 3.02 3hcyB1 ASN -1 HD21 -0.73 0.02 -0.04 -0.04 7.03 6.25 3hcyB1 ASN -1 HD22 -0.25 0.01 -0.06 -0.04 7.74 7.40 3hcyB1 ALA 0 H -0.04 0.18 0.04 -0.55 8.40 8.03 3hcyB1 ALA 0 HA -0.09 0.13 1.02 -0.75 4.34 4.66 3hcyB1 ALA 0 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 3hcyB1 ILE 1 H -0.16 0.31 -0.05 -0.55 8.25 7.81 3hcyB1 ILE 1 HA -0.23 0.08 0.66 -0.75 4.18 3.94 3hcyB1 ILE 1 HB -0.48 0.02 0.07 -0.04 1.89 1.46 3hcyB1 ILE 1 HG12 -0.18 0.05 0.01 -0.04 1.49 1.32 3hcyB1 ILE 1 HG13 -0.41 0.04 -0.23 -0.04 1.21 0.58 3hcyB1 ILE 1 HG23 -0.12 0.02 0.00 -0.04 0.93 0.79 3hcyB1 ILE 1 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 3hcyB1 GLU 2 H -0.18 0.15 0.05 -0.55 8.60 8.07 3hcyB1 GLU 2 HA -0.17 0.16 0.65 -0.75 4.29 4.17 3hcyB1 GLU 2 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 3hcyB1 GLU 2 HB3 -0.05 0.00 0.11 -0.04 1.99 2.02 3hcyB1 GLU 2 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3hcyB1 GLU 2 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.20 3hcyB1 GLU 3 H -0.10 0.15 -0.31 -0.55 8.60 7.79 3hcyB1 GLU 3 HA -0.03 0.11 0.47 -0.75 4.29 4.09 3hcyB1 GLU 3 HB2 -0.05 0.15 0.13 -0.04 2.09 2.28 3hcyB1 GLU 3 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 3hcyB1 GLU 3 HG2 -0.04 -0.05 0.07 -0.04 2.34 2.28 3hcyB1 GLU 3 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 3hcyB1 VAL 4 H -0.13 0.15 -0.19 -0.55 8.24 7.52 3hcyB1 VAL 4 HA -0.03 0.06 0.48 -0.75 4.13 3.88 3hcyB1 VAL 4 HB -0.22 0.03 0.14 -0.04 2.12 2.03 3hcyB1 VAL 4 HG13 0.02 0.01 -0.22 -0.04 0.97 0.73 3hcyB1 VAL 4 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 3hcyB1 TYR 5 H -0.26 0.60 -0.23 -0.55 8.29 7.84 3hcyB1 TYR 5 HA -0.02 0.01 0.42 -0.75 4.56 4.22 3hcyB1 TYR 5 HB2 0.00 0.14 0.10 -0.04 3.06 3.26 3hcyB1 TYR 5 HB3 0.01 -0.06 -0.05 -0.04 2.98 2.84 3hcyB1 TYR 5 HD2 0.01 0.02 -0.02 -0.04 7.15 7.11 3hcyB1 TYR 5 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 3hcyB1 GLU 6 H 0.07 0.39 -0.24 -0.55 8.60 8.27 3hcyB1 GLU 6 HA 0.04 0.05 0.41 -0.75 4.29 4.04 3hcyB1 GLU 6 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 3hcyB1 GLU 6 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 3hcyB1 GLU 6 HG2 0.05 0.21 0.12 -0.04 2.34 2.68 3hcyB1 GLU 6 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3hcyB1 ALA 7 H 0.01 0.62 -0.09 -0.55 8.40 8.38 3hcyB1 ALA 7 HA -0.01 0.02 0.51 -0.75 4.34 4.11 3hcyB1 ALA 7 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3hcyB1 THR 8 H 0.01 0.54 -0.31 -0.55 8.28 7.97 3hcyB1 THR 8 HA -0.07 -0.02 0.21 -0.75 4.39 3.76 3hcyB1 THR 8 HB -0.02 0.16 0.09 -0.04 4.32 4.51 3hcyB1 THR 8 HG23 -0.24 -0.02 -0.16 -0.04 1.22 0.76 3hcyB1 LEU 9 H -0.02 0.51 -0.18 -0.55 8.37 8.13 3hcyB1 LEU 9 HA -0.08 -0.01 0.38 -0.75 4.35 3.89 3hcyB1 LEU 9 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 3hcyB1 LEU 9 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 3hcyB1 LEU 9 HG 0.01 0.21 -0.05 -0.04 1.64 1.77 3hcyB1 LEU 9 HD13 0.02 -0.04 -0.21 -0.04 0.93 0.66 3hcyB1 LEU 9 HD23 0.01 -0.02 -0.28 -0.04 0.89 0.55 3hcyB1 ASP 10 H -0.02 0.67 -0.21 -0.55 8.40 8.29 3hcyB1 ASP 10 HA -0.02 -0.00 0.44 -0.75 4.63 4.29 3hcyB1 ASP 10 HB2 -0.02 0.18 0.24 -0.04 2.71 3.07 3hcyB1 ASP 10 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.61 3hcyB1 ALA 11 H -0.05 0.59 -0.06 -0.55 8.40 8.34 3hcyB1 ALA 11 HA -0.03 -0.04 0.31 -0.75 4.34 3.82 3hcyB1 ALA 11 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 3hcyB1 ILE 12 H -0.12 0.85 -0.06 -0.55 8.25 8.38 3hcyB1 ILE 12 HA -0.09 -0.04 0.33 -0.75 4.18 3.62 3hcyB1 ILE 12 HB -0.11 0.11 0.05 -0.04 1.89 1.90 3hcyB1 ILE 12 HG12 -0.45 -0.05 -0.07 -0.04 1.49 0.89 3hcyB1 ILE 12 HG13 -0.39 0.04 -0.02 -0.04 1.21 0.81 3hcyB1 ILE 12 HG23 -0.00 -0.01 -0.29 -0.04 0.93 0.59 3hcyB1 ILE 12 HD13 -0.65 -0.02 -0.18 -0.04 0.88 -0.01 3hcyB1 GLN 13 H -0.04 0.49 -0.36 -0.55 8.47 8.01 3hcyB1 GLN 13 HA -0.02 0.01 0.44 -0.75 4.36 4.03 3hcyB1 GLN 13 HB2 -0.02 0.08 0.11 -0.04 2.15 2.27 3hcyB1 GLN 13 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 3hcyB1 GLN 13 HG2 -0.03 0.05 -0.16 -0.04 2.40 2.21 3hcyB1 GLN 13 HG3 -0.03 0.02 -0.12 -0.04 2.39 2.22 3hcyB1 GLN 13 HE21 -0.03 -0.11 -0.14 -0.04 6.97 6.65 3hcyB1 GLN 13 HE22 -0.03 -0.06 -0.31 -0.04 7.69 7.25 3hcyB1 GLY 14 H -0.02 0.47 -0.04 -0.55 8.43 8.29 3hcyB1 GLY 14 HA2 -0.00 0.08 0.70 -0.51 4.01 4.28 3hcyB1 GLY 14 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 3hcyB1 ALA 15 H -0.01 0.58 0.11 -0.55 8.40 8.53 3hcyB1 ALA 15 HA 0.01 -0.04 0.28 -0.75 4.34 3.83 3hcyB1 ALA 15 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 3hcyB1 LEU 16 H 0.01 0.29 -0.49 -0.55 8.37 7.63 3hcyB1 LEU 16 HA 0.07 0.12 0.78 -0.75 4.35 4.56 3hcyB1 LEU 16 HB2 0.05 0.15 -0.08 -0.04 1.64 1.72 3hcyB1 LEU 16 HB3 0.12 -0.10 -0.02 -0.04 1.64 1.61 3hcyB1 LEU 16 HG 0.01 -0.00 -0.17 -0.04 1.64 1.44 3hcyB1 LEU 16 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 3hcyB1 LEU 16 HD23 0.05 0.00 -0.25 -0.04 0.89 0.66 3hcyB1 ASN 17 H 0.01 0.20 -0.20 -0.55 8.53 7.99 3hcyB1 ASN 17 HA 0.00 0.13 0.47 -0.75 4.76 4.60 3hcyB1 ASN 17 HB2 0.05 -0.05 -0.14 -0.04 2.88 2.69 3hcyB1 ASN 17 HB3 0.02 -0.07 0.10 -0.04 2.79 2.80 3hcyB1 ASN 17 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 3hcyB1 ASN 17 HD22 0.03 -0.12 -0.07 -0.04 7.74 7.53 3hcyB1 CYS 18 H -0.05 0.15 -0.00 -0.55 8.50 8.05 3hcyB1 CYS 18 HA -0.11 0.09 0.64 -0.75 4.58 4.45 3hcyB1 CYS 18 HB2 -1.33 0.04 0.11 -0.04 2.97 1.75 3hcyB1 CYS 18 HB3 -0.31 0.08 -0.06 -0.04 2.97 2.63 3hcyB1 ASP 19 H -0.32 0.37 0.36 -0.55 8.40 8.26 3hcyB1 ASP 19 HA -0.07 0.11 0.01 -0.75 4.63 3.92 3hcyB1 ASP 19 HB2 -0.09 -0.03 0.16 -0.04 2.71 2.70 3hcyB1 ASP 19 HB3 -0.07 0.03 0.05 -0.04 2.70 2.67 3hcyB1 ARG 20 H -0.10 0.29 0.21 -0.55 8.46 8.30 3hcyB1 ARG 20 HA -0.04 0.13 0.49 -0.75 4.34 4.17 3hcyB1 ARG 20 HB2 -0.17 0.01 0.02 -0.04 1.90 1.72 3hcyB1 ARG 20 HB3 -0.12 -0.11 0.20 -0.04 1.80 1.73 3hcyB1 ARG 20 HG2 -0.10 -0.10 -0.11 -0.04 1.67 1.32 3hcyB1 ARG 20 HG3 -0.33 -0.01 -0.14 -0.04 1.67 1.14 3hcyB1 ARG 20 HD2 -0.13 0.23 -0.10 -0.04 3.22 3.17 3hcyB1 ARG 20 HD3 -0.10 -0.15 -0.58 -0.04 3.22 2.35 3hcyB1 ALA 21 H 0.06 0.79 0.36 -0.55 8.40 9.07 3hcyB1 ALA 21 HA 0.30 0.21 0.96 -0.75 4.34 5.05 3hcyB1 ALA 21 HB3 0.07 -0.00 -0.09 -0.04 1.41 1.35 3hcyB1 SER 22 H 0.29 0.59 0.39 -0.55 8.46 9.18 3hcyB1 SER 22 HA 0.20 0.17 0.69 -0.75 4.49 4.80 3hcyB1 SER 22 HB2 0.54 0.08 0.12 -0.04 3.95 4.64 3hcyB1 SER 22 HB3 0.45 -0.02 0.00 -0.04 3.93 4.33 3hcyB1 ILE 23 H 0.13 0.61 0.33 -0.55 8.25 8.77 3hcyB1 ILE 23 HA 0.10 0.25 1.15 -0.75 4.18 4.93 3hcyB1 ILE 23 HB -0.18 -0.09 0.10 -0.04 1.89 1.68 3hcyB1 ILE 23 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 3hcyB1 ILE 23 HG13 0.01 -0.08 -0.37 -0.04 1.21 0.73 3hcyB1 ILE 23 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 3hcyB1 ILE 23 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3hcyB1 LEU 24 H -0.03 0.74 0.37 -0.55 8.37 8.90 3hcyB1 LEU 24 HA -0.12 0.21 1.10 -0.75 4.35 4.79 3hcyB1 LEU 24 HB2 -0.18 -0.06 -0.07 -0.04 1.64 1.29 3hcyB1 LEU 24 HB3 -0.25 0.02 -0.18 -0.04 1.64 1.18 3hcyB1 LEU 24 HG -0.36 0.02 -0.43 -0.04 1.64 0.83 3hcyB1 LEU 24 HD13 -0.05 -0.02 -0.30 -0.04 0.93 0.51 3hcyB1 LEU 24 HD23 -0.81 -0.00 -0.33 -0.04 0.89 -0.29 3hcyB1 LEU 25 H -0.12 0.66 0.36 -0.55 8.37 8.73 3hcyB1 LEU 25 HA -0.16 0.16 1.05 -0.75 4.35 4.65 3hcyB1 LEU 25 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.59 3hcyB1 LEU 25 HB3 0.01 0.14 0.13 -0.04 1.64 1.88 3hcyB1 LEU 25 HG -0.11 -0.11 -0.40 -0.04 1.64 0.98 3hcyB1 LEU 25 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3hcyB1 LEU 25 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3hcyB1 PHE 26 H -0.04 0.44 0.22 -0.55 8.34 8.42 3hcyB1 PHE 26 HA -0.01 0.10 0.32 -0.75 4.62 4.28 3hcyB1 PHE 26 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 3hcyB1 PHE 26 HB3 -0.00 0.13 -0.11 -0.04 3.06 3.03 3hcyB1 PHE 26 HD2 0.00 -0.01 -0.39 -0.04 7.28 6.84 3hcyB1 PHE 26 HE2 0.03 0.05 -0.19 -0.04 7.38 7.22 3hcyB1 PHE 26 HZ 0.06 -0.04 -0.07 -0.04 7.32 7.23 3hcyB1 ASP 27 H 0.17 0.41 0.30 -0.55 8.40 8.72 3hcyB1 ASP 27 HA 0.07 0.20 0.81 -0.75 4.63 4.96 3hcyB1 ASP 27 HB2 0.04 -0.11 0.21 -0.04 2.71 2.81 3hcyB1 ASP 27 HB3 0.05 0.12 0.12 -0.04 2.70 2.94 3hcyB1 GLU 28 H 0.03 0.19 0.15 -0.55 8.60 8.42 3hcyB1 GLU 28 HA 0.00 0.13 0.38 -0.75 4.29 4.05 3hcyB1 GLU 28 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 3hcyB1 GLU 28 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 3hcyB1 GLU 28 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 3hcyB1 GLU 28 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 3hcyB1 ALA 29 H 0.02 -0.01 -0.42 -0.55 8.40 7.45 3hcyB1 ALA 29 HA -0.02 0.21 0.77 -0.75 4.34 4.55 3hcyB1 ALA 29 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3hcyB1 GLY 30 H -0.00 0.47 -0.22 -0.55 8.43 8.12 3hcyB1 GLY 30 HA2 -0.25 0.03 0.26 -0.51 4.01 3.54 3hcyB1 GLY 30 HA3 -0.12 0.12 0.59 -0.51 4.01 4.09 3hcyB1 THR 31 H 0.11 -0.05 -0.12 -0.55 8.28 7.68 3hcyB1 THR 31 HA 0.15 0.21 0.86 -0.75 4.39 4.86 3hcyB1 THR 31 HB 0.01 0.23 0.08 -0.04 4.32 4.60 3hcyB1 THR 31 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.94 3hcyB1 MET 32 H 0.04 0.19 0.10 -0.55 8.47 8.25 3hcyB1 MET 32 HA -0.21 0.04 0.20 -0.75 4.52 3.80 3hcyB1 MET 32 HB2 -0.12 0.02 0.04 -0.04 2.15 2.04 3hcyB1 MET 32 HB3 -0.24 -0.03 -0.23 -0.04 2.03 1.49 3hcyB1 MET 32 HG2 -0.43 0.02 -0.10 -0.04 2.63 2.08 3hcyB1 MET 32 HG3 -0.15 -0.01 -0.03 -0.04 2.56 2.33 3hcyB1 MET 32 HE3 -0.85 0.01 -0.33 -0.04 2.10 0.89 3hcyB1 ARG 33 H -0.13 0.50 0.29 -0.55 8.46 8.57 3hcyB1 ARG 33 HA -0.09 0.23 0.79 -0.75 4.34 4.51 3hcyB1 ARG 33 HB2 -0.02 0.04 0.10 -0.04 1.90 1.97 3hcyB1 ARG 33 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 3hcyB1 ARG 33 HG2 -0.00 0.06 -0.40 -0.04 1.67 1.28 3hcyB1 ARG 33 HG3 0.02 -0.08 -0.03 -0.04 1.67 1.54 3hcyB1 ARG 33 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 3hcyB1 ARG 33 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 3hcyB1 PHE 34 H 0.07 0.15 0.15 -0.55 8.34 8.15 3hcyB1 PHE 34 HA -0.02 0.13 0.52 -0.75 4.62 4.50 3hcyB1 PHE 34 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 3hcyB1 PHE 34 HB3 0.00 -0.04 -0.04 -0.04 3.06 2.94 3hcyB1 PHE 34 HD2 0.03 0.05 0.03 -0.04 7.28 7.35 3hcyB1 PHE 34 HE2 0.08 0.04 -0.10 -0.04 7.38 7.37 3hcyB1 PHE 34 HZ 0.11 -0.00 -0.17 -0.04 7.32 7.22 3hcyB1 VAL 35 H -0.03 0.58 0.48 -0.55 8.24 8.72 3hcyB1 VAL 35 HA 0.02 0.18 0.77 -0.75 4.13 4.36 3hcyB1 VAL 35 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 3hcyB1 VAL 35 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.81 3hcyB1 VAL 35 HG23 -0.94 -0.01 -0.12 -0.04 0.95 -0.17 3hcyB1 ALA 36 H 0.08 0.32 0.19 -0.55 8.40 8.44 3hcyB1 ALA 36 HA 0.04 0.10 0.70 -0.75 4.34 4.42 3hcyB1 ALA 36 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.24 3hcyB1 ALA 37 H 0.01 0.27 0.22 -0.55 8.40 8.36 3hcyB1 ALA 37 HA 0.05 0.24 0.73 -0.75 4.34 4.61 3hcyB1 ALA 37 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.27 3hcyB1 ARG 38 H -0.02 0.57 0.31 -0.55 8.46 8.77 3hcyB1 ARG 38 HA -0.04 0.06 0.43 -0.75 4.34 4.03 3hcyB1 ARG 38 HB2 -0.01 0.14 0.00 -0.04 1.90 1.99 3hcyB1 ARG 38 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3hcyB1 ARG 38 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 3hcyB1 ARG 38 HG3 -0.03 -0.01 0.15 -0.04 1.67 1.74 3hcyB1 ARG 38 HD2 -0.02 0.03 -0.09 -0.04 3.22 3.10 3hcyB1 ARG 38 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 3hcyB1 GLY 39 H -0.08 0.34 0.11 -0.55 8.43 8.26 3hcyB1 GLY 39 HA2 -0.07 0.08 0.23 -0.51 4.01 3.74 3hcyB1 GLY 39 HA3 -0.07 0.10 0.33 -0.51 4.01 3.86 3hcyB1 LEU 40 H -0.15 0.08 -0.28 -0.55 8.37 7.47 3hcyB1 LEU 40 HA -0.25 0.20 0.58 -0.75 4.35 4.12 3hcyB1 LEU 40 HB2 -0.18 -0.01 -0.14 -0.04 1.64 1.27 3hcyB1 LEU 40 HB3 -0.27 -0.01 -0.01 -0.04 1.64 1.31 3hcyB1 LEU 40 HG -0.31 0.04 -0.12 -0.04 1.64 1.20 3hcyB1 LEU 40 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.67 3hcyB1 LEU 40 HD23 -1.31 0.02 -0.14 -0.04 0.89 -0.58 3hcyB1 SER 41 H -0.09 0.15 0.03 -0.55 8.46 8.02 3hcyB1 SER 41 HA -0.05 0.18 0.34 -0.75 4.49 4.21 3hcyB1 SER 41 HB2 0.01 -0.05 0.10 -0.04 3.95 3.96 3hcyB1 SER 41 HB3 -0.04 0.18 0.07 -0.04 3.93 4.10 3hcyB1 GLU 42 H -0.01 0.20 0.15 -0.55 8.60 8.40 3hcyB1 GLU 42 HA -0.05 0.11 0.44 -0.75 4.29 4.03 3hcyB1 GLU 42 HB2 0.00 -0.01 0.14 -0.04 2.09 2.17 3hcyB1 GLU 42 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 3hcyB1 GLU 42 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 3hcyB1 GLU 42 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 3hcyB1 HIS 43 H 0.11 0.08 -0.12 -0.55 8.41 7.93 3hcyB1 HIS 43 HA -0.01 0.10 0.37 -0.75 4.63 4.33 3hcyB1 HIS 43 HB2 -0.01 0.02 0.07 -0.04 3.26 3.31 3hcyB1 HIS 43 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 3hcyB1 HIS 43 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 3hcyB1 HIS 43 HE1 0.00 0.01 -0.06 -0.04 7.75 7.67 3hcyB1 TYR 44 H 0.19 0.04 -0.34 -0.55 8.29 7.63 3hcyB1 TYR 44 HA 0.12 0.10 0.42 -0.75 4.56 4.44 3hcyB1 TYR 44 HB2 -0.06 0.04 0.05 -0.04 3.06 3.05 3hcyB1 TYR 44 HB3 -0.10 -0.04 0.04 -0.04 2.98 2.84 3hcyB1 TYR 44 HD2 -0.11 0.06 -0.19 -0.04 7.15 6.87 3hcyB1 TYR 44 HE2 0.06 -0.01 -0.22 -0.04 6.85 6.65 3hcyB1 GLN 45 H -0.02 0.45 -0.20 -0.55 8.47 8.15 3hcyB1 GLN 45 HA -0.31 0.02 0.14 -0.75 4.36 3.45 3hcyB1 GLN 45 HB2 -0.21 0.03 0.04 -0.04 2.15 1.97 3hcyB1 GLN 45 HB3 -0.49 -0.02 -0.06 -0.04 2.02 1.41 3hcyB1 GLN 45 HG2 -1.12 -0.03 -0.10 -0.04 2.40 1.11 3hcyB1 GLN 45 HG3 -0.26 0.10 -0.16 -0.04 2.39 2.03 3hcyB1 GLN 45 HE21 -0.16 -0.01 -0.11 -0.04 6.97 6.65 3hcyB1 GLN 45 HE22 -0.19 0.01 -0.09 -0.04 7.69 7.38 3hcyB1 ARG 46 H -0.06 0.53 -0.18 -0.55 8.46 8.20 3hcyB1 ARG 46 HA -0.00 0.01 0.52 -0.75 4.34 4.11 3hcyB1 ARG 46 HB2 -0.10 0.13 0.16 -0.04 1.90 2.05 3hcyB1 ARG 46 HB3 -0.09 -0.00 -0.02 -0.04 1.80 1.65 3hcyB1 ARG 46 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 3hcyB1 ARG 46 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 3hcyB1 ARG 46 HD2 -0.07 0.00 -0.03 -0.04 3.22 3.09 3hcyB1 ARG 46 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 3hcyB1 ALA 47 H -0.07 0.45 -0.03 -0.55 8.40 8.20 3hcyB1 ALA 47 HA -0.03 -0.04 0.34 -0.75 4.34 3.85 3hcyB1 ALA 47 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 3hcyB1 VAL 48 H -0.14 0.36 -0.53 -0.55 8.24 7.38 3hcyB1 VAL 48 HA -0.08 0.06 0.25 -0.75 4.13 3.61 3hcyB1 VAL 48 HB -0.35 0.11 -0.04 -0.04 2.12 1.79 3hcyB1 VAL 48 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 3hcyB1 VAL 48 HG23 -0.39 -0.02 -0.11 -0.04 0.95 0.38 3hcyB1 ASP 49 H 0.13 0.55 -0.03 -0.55 8.40 8.50 3hcyB1 ASP 49 HA 0.13 -0.07 0.16 -0.75 4.63 4.10 3hcyB1 ASP 49 HB2 0.17 0.24 0.24 -0.04 2.71 3.32 3hcyB1 ASP 49 HB3 0.08 -0.04 0.09 -0.04 2.70 2.79 3hcyB1 GLY 50 H 0.05 0.13 -0.14 -0.55 8.43 7.92 3hcyB1 GLY 50 HA2 -0.07 0.08 0.49 -0.51 4.01 3.99 3hcyB1 GLY 50 HA3 -0.22 -0.04 0.30 -0.51 4.01 3.54 3hcyB1 HIS 51 H 0.24 0.42 -0.19 -0.55 8.41 8.34 3hcyB1 HIS 51 HA 0.00 0.49 2.96 -0.75 4.63 7.32 3hcyB1 HIS 51 HB2 -0.01 0.02 -0.04 -0.04 3.26 3.19 3hcyB1 HIS 51 HB3 0.02 -0.03 0.09 -0.04 3.20 3.23 3hcyB1 HIS 51 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 3hcyB1 HIS 51 HE1 -0.01 0.13 0.06 -0.04 7.75 7.88 3hcyB1 SER 52 H 0.04 0.12 0.01 -0.55 8.46 8.08 3hcyB1 SER 52 HA 0.08 0.06 0.71 -0.75 4.49 4.59 3hcyB1 SER 52 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 3hcyB1 SER 52 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 3hcyB1 PRO 53 HA 0.03 -0.08 0.07 -0.51 4.44 3.95 3hcyB1 PRO 53 HB2 0.31 0.06 0.09 -0.04 2.28 2.70 3hcyB1 PRO 53 HB3 0.28 -0.03 0.08 -0.04 2.02 2.31 3hcyB1 PRO 53 HG2 0.14 0.11 -0.18 -0.04 2.03 2.05 3hcyB1 PRO 53 HG3 0.20 0.09 -0.01 -0.04 2.03 2.27 3hcyB1 PRO 53 HD2 0.08 0.25 -0.65 -0.04 3.68 3.32 3hcyB1 PRO 53 HD3 0.06 0.00 0.03 -0.04 3.65 3.69 3hcyB1 TRP 54 H -0.14 0.17 -0.00 -0.55 7.97 7.45 3hcyB1 TRP 54 HA 0.02 0.01 0.14 -0.75 4.62 4.03 3hcyB1 TRP 54 HB2 0.05 0.03 0.05 -0.04 3.23 3.32 3hcyB1 TRP 54 HB3 0.04 0.04 0.04 -0.04 3.23 3.31 3hcyB1 TRP 54 HD1 -0.03 0.03 -0.05 -0.04 7.22 7.13 3hcyB1 TRP 54 HE1 -0.04 0.00 -0.01 -0.04 10.20 10.11 3hcyB1 TRP 54 HE3 -0.01 -0.05 0.12 -0.04 7.59 7.61 3hcyB1 TRP 54 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.30 3hcyB1 TRP 54 HZ3 -0.03 0.01 -0.95 -0.04 7.13 6.13 3hcyB1 TRP 54 HH2 -0.03 0.14 -0.24 -0.04 7.19 7.01 3hcyB1 GLU 60 HA 0.27 -0.03 0.37 -0.75 4.29 4.15 3hcyB1 GLU 60 HB2 0.09 -0.04 0.08 -0.04 2.09 2.17 3hcyB1 GLU 60 HB3 0.07 -0.03 0.07 -0.04 1.99 2.07 3hcyB1 GLU 60 HG2 0.08 0.01 0.02 -0.04 2.34 2.41 3hcyB1 GLU 60 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.29 3hcyB1 PRO 61 HA -0.01 -0.00 0.12 -0.51 4.44 4.05 3hcyB1 PRO 61 HB2 0.03 0.01 0.07 -0.04 2.28 2.36 3hcyB1 PRO 61 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.93 3hcyB1 PRO 61 HG2 0.08 0.09 -0.02 -0.04 2.03 2.14 3hcyB1 PRO 61 HG3 0.13 -0.07 0.06 -0.04 2.03 2.11 3hcyB1 PRO 61 HD2 0.16 0.09 0.15 -0.04 3.68 4.04 3hcyB1 PRO 61 HD3 0.34 0.10 0.32 -0.04 3.65 4.37 3hcyB1 GLU 62 H -0.21 0.20 -0.10 -0.55 8.60 7.94 3hcyB1 GLU 62 HA -0.09 0.12 0.68 -0.75 4.29 4.24 3hcyB1 GLU 62 HB2 -0.14 -0.01 -0.09 -0.04 2.09 1.81 3hcyB1 GLU 62 HB3 -0.16 0.06 -0.00 -0.04 1.99 1.85 3hcyB1 GLU 62 HG2 -0.04 -0.06 0.17 -0.04 2.34 2.36 3hcyB1 GLU 62 HG3 -0.03 0.21 -0.04 -0.04 2.34 2.43 3hcyB1 PRO 63 HA -0.53 0.25 0.62 -0.51 4.44 4.27 3hcyB1 PRO 63 HB2 -0.67 -0.05 -0.03 -0.04 2.28 1.50 3hcyB1 PRO 63 HB3 -0.79 0.03 0.12 -0.04 2.02 1.35 3hcyB1 PRO 63 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 3hcyB1 PRO 63 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 3hcyB1 PRO 63 HD2 -0.09 0.10 0.22 -0.04 3.68 3.87 3hcyB1 PRO 63 HD3 -0.07 0.15 0.18 -0.04 3.65 3.87 3hcyB1 ILE 64 H -0.86 0.53 0.39 -0.55 8.25 7.76 3hcyB1 ILE 64 HA -0.52 0.14 0.74 -0.75 4.18 3.78 3hcyB1 ILE 64 HB -0.43 -0.07 0.09 -0.04 1.89 1.44 3hcyB1 ILE 64 HG12 -0.57 -0.04 -0.05 -0.04 1.49 0.80 3hcyB1 ILE 64 HG13 -0.42 0.04 0.06 -0.04 1.21 0.84 3hcyB1 ILE 64 HG23 -0.35 -0.02 -0.20 -0.04 0.93 0.31 3hcyB1 ILE 64 HD13 -0.49 -0.01 -0.48 -0.04 0.88 -0.14 3hcyB1 PHE 65 H -0.18 0.25 0.13 -0.55 8.34 7.99 3hcyB1 PHE 65 HA -0.26 0.30 1.12 -0.75 4.62 5.03 3hcyB1 PHE 65 HB2 -0.19 -0.03 0.14 -0.04 3.15 3.02 3hcyB1 PHE 65 HB3 -0.76 0.04 0.02 -0.04 3.06 2.33 3hcyB1 PHE 65 HD2 -0.97 0.02 -0.03 -0.04 7.28 6.26 3hcyB1 PHE 65 HE2 -0.19 0.02 -0.09 -0.04 7.38 7.08 3hcyB1 PHE 65 HZ -0.10 0.02 -0.06 -0.04 7.32 7.13 3hcyB1 VAL 66 H 0.26 0.59 0.20 -0.55 8.24 8.75 3hcyB1 VAL 66 HA 0.16 0.17 0.84 -0.75 4.13 4.54 3hcyB1 VAL 66 HB 0.37 -0.03 0.10 -0.04 2.12 2.51 3hcyB1 VAL 66 HG13 0.27 0.02 -0.40 -0.04 0.97 0.82 3hcyB1 VAL 66 HG23 0.19 0.02 -0.12 -0.04 0.95 1.00 3hcyB1 GLU 67 H 0.18 0.24 0.00 -0.55 8.60 8.47 3hcyB1 GLU 67 HA 0.21 0.22 0.62 -0.75 4.29 4.59 3hcyB1 GLU 67 HB2 0.08 -0.01 0.07 -0.04 2.09 2.20 3hcyB1 GLU 67 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 3hcyB1 GLU 67 HG2 0.39 0.12 0.11 -0.04 2.34 2.92 3hcyB1 GLU 67 HG3 0.23 0.00 0.01 -0.04 2.34 2.54 3hcyB1 ASN 68 H 0.11 0.13 -0.16 -0.55 8.53 8.06 3hcyB1 ASN 68 HA 0.11 0.48 0.33 -0.75 4.76 4.92 3hcyB1 ASN 68 HB2 0.05 0.13 0.06 -0.04 2.88 3.07 3hcyB1 ASN 68 HB3 0.05 -0.10 0.10 -0.04 2.79 2.80 3hcyB1 ASN 68 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 3hcyB1 ASN 68 HD22 0.03 0.02 0.05 -0.04 7.74 7.79 3hcyB1 VAL 69 H 0.15 0.45 -0.10 -0.55 8.24 8.20 3hcyB1 VAL 69 HA 0.31 0.01 0.10 -0.75 4.13 3.79 3hcyB1 VAL 69 HB 0.26 -0.00 -0.05 -0.04 2.12 2.28 3hcyB1 VAL 69 HG13 0.26 -0.00 -0.23 -0.04 0.97 0.95 3hcyB1 VAL 69 HG23 0.11 0.04 -0.04 -0.04 0.95 1.01 3hcyB1 ASP 70 H 0.09 0.03 -0.37 -0.55 8.40 7.61 3hcyB1 ASP 70 HA 0.08 0.09 0.54 -0.75 4.63 4.58 3hcyB1 ASP 70 HB2 0.05 -0.08 0.11 -0.04 2.71 2.74 3hcyB1 ASP 70 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 3hcyB1 ASP 71 H 0.04 0.02 -0.06 -0.55 8.40 7.86 3hcyB1 ASP 71 HA 0.01 0.04 0.42 -0.75 4.63 4.35 3hcyB1 ASP 71 HB2 0.03 -0.01 0.18 -0.04 2.71 2.86 3hcyB1 ASP 71 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 3hcyB1 ALA 72 H 0.01 1.01 -0.03 -0.55 8.40 8.85 3hcyB1 ALA 72 HA -0.14 0.02 0.84 -0.75 4.34 4.32 3hcyB1 ALA 72 HB3 -0.10 0.17 -0.20 -0.04 1.41 1.24 3hcyB1 GLU 73 H -0.27 0.15 0.07 -0.55 8.60 7.99 3hcyB1 GLU 73 HA -0.08 0.14 0.54 -0.75 4.29 4.14 3hcyB1 GLU 73 HB2 -0.16 -0.01 0.19 -0.04 2.09 2.06 3hcyB1 GLU 73 HB3 -0.10 0.01 0.16 -0.04 1.99 2.02 3hcyB1 GLU 73 HG2 -0.04 0.01 0.02 -0.04 2.34 2.28 3hcyB1 GLU 73 HG3 -0.06 0.00 -0.06 -0.04 2.34 2.18 3hcyB1 PHE 74 H 0.04 0.49 0.12 -0.55 8.34 8.43 3hcyB1 PHE 74 HA 0.02 0.19 0.86 -0.75 4.62 4.93 3hcyB1 PHE 74 HB2 0.04 0.08 -0.04 -0.04 3.15 3.19 3hcyB1 PHE 74 HB3 0.04 -0.10 0.06 -0.04 3.06 3.02 3hcyB1 PHE 74 HD2 0.05 0.07 -0.04 -0.04 7.28 7.32 3hcyB1 PHE 74 HE2 0.07 -0.00 -0.12 -0.04 7.38 7.28 3hcyB1 PHE 74 HZ 0.25 -0.03 -0.15 -0.04 7.32 7.34 3hcyB1 SER 75 H 0.21 0.12 0.13 -0.55 8.46 8.37 3hcyB1 SER 75 HA 0.08 0.17 0.65 -0.75 4.49 4.64 3hcyB1 SER 75 HB2 0.06 0.06 0.18 -0.04 3.95 4.20 3hcyB1 SER 75 HB3 0.08 0.15 0.17 -0.04 3.93 4.30 3hcyB1 ARG 76 H 0.05 0.21 0.17 -0.55 8.46 8.34 3hcyB1 ARG 76 HA 0.06 0.15 0.56 -0.75 4.34 4.35 3hcyB1 GLU 77 H 0.03 0.05 -0.17 -0.55 8.60 7.96 3hcyB1 GLU 77 HA 0.01 0.14 0.49 -0.75 4.29 4.18 3hcyB1 GLU 77 HB2 0.01 -0.11 0.15 -0.04 2.09 2.09 3hcyB1 GLU 77 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 3hcyB1 GLU 77 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3hcyB1 GLU 77 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 3hcyB1 LEU 78 H -0.02 0.09 -0.03 -0.55 8.37 7.86 3hcyB1 LEU 78 HA -0.12 0.09 0.38 -0.75 4.35 3.94 3hcyB1 LEU 78 HB2 -0.07 0.05 0.11 -0.04 1.64 1.68 3hcyB1 LEU 78 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.65 3hcyB1 LEU 78 HG -0.27 0.00 -0.32 -0.04 1.64 1.00 3hcyB1 LEU 78 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.74 3hcyB1 LEU 78 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.71 3hcyB1 LYS 79 H 0.02 0.32 -0.66 -0.55 8.42 7.55 3hcyB1 LYS 79 HA -0.05 0.01 0.18 -0.75 4.32 3.71 3hcyB1 LYS 79 HB2 0.15 0.13 -0.01 -0.04 1.87 2.10 3hcyB1 LYS 79 HB3 0.07 -0.03 0.09 -0.04 1.79 1.88 3hcyB1 LYS 79 HG2 0.08 -0.06 -0.18 -0.04 1.46 1.25 3hcyB1 LYS 79 HG3 0.14 -0.04 -0.03 -0.04 1.46 1.48 3hcyB1 LYS 79 HD2 0.10 -0.05 -0.04 -0.04 1.69 1.65 3hcyB1 LYS 79 HD3 0.11 -0.03 -0.08 -0.04 1.68 1.64 3hcyB1 LYS 79 HE2 0.27 0.28 0.10 -0.04 2.99 3.59 3hcyB1 LYS 79 HE3 0.26 -0.11 -0.07 -0.04 2.99 3.03 3hcyB1 GLU 80 H 0.02 0.53 -0.10 -0.55 8.60 8.50 3hcyB1 GLU 80 HA 0.03 0.02 0.44 -0.75 4.29 4.02 3hcyB1 GLU 80 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 3hcyB1 GLU 80 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 3hcyB1 GLU 80 HG2 0.02 0.23 0.21 -0.04 2.34 2.76 3hcyB1 GLU 80 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 3hcyB1 SER 81 H 0.01 0.39 -0.37 -0.55 8.46 7.95 3hcyB1 SER 81 HA 0.07 -0.00 0.30 -0.75 4.49 4.10 3hcyB1 SER 81 HB2 0.03 0.14 0.05 -0.04 3.95 4.14 3hcyB1 SER 81 HB3 0.04 -0.06 0.00 -0.04 3.93 3.87 3hcyB1 ILE 82 H 0.05 0.42 -0.19 -0.55 8.25 7.98 3hcyB1 ILE 82 HA 0.12 -0.03 0.30 -0.75 4.18 3.82 3hcyB1 ILE 82 HB -0.01 0.13 0.14 -0.04 1.89 2.12 3hcyB1 ILE 82 HG12 0.12 -0.06 -0.06 -0.04 1.49 1.44 3hcyB1 ILE 82 HG13 -0.03 0.21 0.01 -0.04 1.21 1.36 3hcyB1 ILE 82 HG23 0.03 0.02 -0.19 -0.04 0.93 0.74 3hcyB1 ILE 82 HD13 -0.46 -0.02 -0.13 -0.04 0.88 0.23 3hcyB1 VAL 83 H 0.03 0.71 0.06 -0.55 8.24 8.49 3hcyB1 VAL 83 HA 0.01 0.12 0.46 -0.75 4.13 3.97 3hcyB1 VAL 83 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 3hcyB1 VAL 83 HG13 0.05 0.07 0.01 -0.04 0.97 1.06 3hcyB1 VAL 83 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 3hcyB1 GLY 84 H 0.01 0.79 -0.27 -0.55 8.43 8.42 3hcyB1 GLY 84 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 3hcyB1 GLY 84 HA3 -0.03 0.04 0.29 -0.51 4.01 3.81 3hcyB1 GLU 85 H -0.03 0.41 -0.25 -0.55 8.60 8.18 3hcyB1 GLU 85 HA -0.10 -0.04 0.47 -0.75 4.29 3.86 3hcyB1 GLU 85 HB2 -0.11 -0.00 0.11 -0.04 2.09 2.05 3hcyB1 GLU 85 HB3 -0.30 0.13 0.09 -0.04 1.99 1.88 3hcyB1 GLU 85 HG2 -0.83 -0.07 -0.01 -0.04 2.34 1.40 3hcyB1 GLU 85 HG3 -0.35 0.07 -0.08 -0.04 2.34 1.94 3hcyB1 GLY 86 H -0.06 0.38 -0.33 -0.55 8.43 7.88 3hcyB1 GLY 86 HA2 -0.03 0.08 0.27 -0.51 4.01 3.82 3hcyB1 GLY 86 HA3 -0.06 0.07 0.73 -0.51 4.01 4.24 3hcyB1 ILE 87 H -0.05 0.41 0.13 -0.55 8.25 8.18 3hcyB1 ILE 87 HA 0.00 0.14 0.62 -0.75 4.18 4.18 3hcyB1 ILE 87 HB -0.03 0.03 0.04 -0.04 1.89 1.89 3hcyB1 ILE 87 HG12 -0.14 -0.04 -0.16 -0.04 1.49 1.11 3hcyB1 ILE 87 HG13 -0.21 -0.01 -0.35 -0.04 1.21 0.59 3hcyB1 ILE 87 HG23 0.14 -0.05 -0.12 -0.04 0.93 0.86 3hcyB1 ILE 87 HD13 -0.53 -0.01 -0.07 -0.04 0.88 0.23 3hcyB1 ALA 88 H 0.08 0.73 0.36 -0.55 8.40 9.02 3hcyB1 ALA 88 HA 0.08 0.05 0.80 -0.75 4.34 4.52 3hcyB1 ALA 88 HB3 0.06 0.00 -0.33 -0.04 1.41 1.10 3hcyB1 ALA 89 H 0.16 0.30 0.14 -0.55 8.40 8.45 3hcyB1 ALA 89 HA 0.20 0.07 0.42 -0.75 4.34 4.28 3hcyB1 ALA 89 HB3 0.12 0.05 -0.05 -0.04 1.41 1.50 3hcyB1 LEU 90 H 0.31 0.68 0.28 -0.55 8.37 9.10 3hcyB1 LEU 90 HA 0.06 0.32 1.12 -0.75 4.35 5.10 3hcyB1 LEU 90 HB2 0.13 -0.10 -0.02 -0.04 1.64 1.60 3hcyB1 LEU 90 HB3 -0.63 0.05 -0.16 -0.04 1.64 0.86 3hcyB1 LEU 90 HG 0.15 -0.13 -0.55 -0.04 1.64 1.08 3hcyB1 LEU 90 HD13 0.09 0.00 -0.18 -0.04 0.93 0.80 3hcyB1 LEU 90 HD23 -0.03 0.11 0.08 -0.04 0.89 1.01 3hcyB1 GLY 91 H -0.08 0.67 0.35 -0.55 8.43 8.82 3hcyB1 GLY 91 HA2 -0.34 0.24 1.13 -0.51 4.01 4.53 3hcyB1 GLY 91 HA3 0.06 -0.02 0.36 -0.51 4.01 3.89 3hcyB1 PHE 92 H -0.50 0.85 0.38 -0.55 8.34 8.51 3hcyB1 PHE 92 HA -0.39 0.18 1.01 -0.75 4.62 4.67 3hcyB1 PHE 92 HB2 -0.51 -0.06 0.18 -0.04 3.15 2.72 3hcyB1 PHE 92 HB3 -0.34 -0.00 -0.09 -0.04 3.06 2.59 3hcyB1 PHE 92 HD2 -0.25 0.08 -0.21 -0.04 7.28 6.86 3hcyB1 PHE 92 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.11 3hcyB1 PHE 92 HZ 0.17 -0.00 -0.17 -0.04 7.32 7.28 3hcyB1 PHE 93 H -0.27 0.73 0.30 -0.55 8.34 8.55 3hcyB1 PHE 93 HA -0.30 0.18 0.94 -0.75 4.62 4.69 3hcyB1 PHE 93 HB2 -1.47 -0.05 0.11 -0.04 3.15 1.71 3hcyB1 PHE 93 HB3 -0.46 0.06 -0.07 -0.04 3.06 2.56 3hcyB1 PHE 93 HD2 -0.52 0.09 -0.17 -0.04 7.28 6.64 3hcyB1 PHE 93 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.25 3hcyB1 PHE 93 HZ 0.20 -0.03 -0.13 -0.04 7.32 7.32 3hcyB1 PRO 94 HA -0.03 0.07 0.56 -0.51 4.44 4.53 3hcyB1 PRO 94 HB2 -0.01 0.01 -0.19 -0.04 2.28 2.05 3hcyB1 PRO 94 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 3hcyB1 PRO 94 HG2 -0.06 0.04 -0.17 -0.04 2.03 1.80 3hcyB1 PRO 94 HG3 -0.12 0.09 -0.34 -0.04 2.03 1.62 3hcyB1 PRO 94 HD2 -0.20 0.11 0.08 -0.04 3.68 3.63 3hcyB1 PRO 94 HD3 -0.20 0.16 -0.20 -0.04 3.65 3.37 3hcyB1 LEU 95 H 0.01 0.74 0.42 -0.55 8.37 9.00 3hcyB1 LEU 95 HA 0.03 0.21 0.85 -0.75 4.35 4.68 3hcyB1 LEU 95 HB2 0.03 -0.10 -0.15 -0.04 1.64 1.38 3hcyB1 LEU 95 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.56 3hcyB1 LEU 95 HG 0.10 -0.06 -0.28 -0.04 1.64 1.36 3hcyB1 LEU 95 HD13 0.06 0.00 -0.21 -0.04 0.93 0.74 3hcyB1 LEU 95 HD23 0.20 0.03 -0.06 -0.04 0.89 1.02 3hcyB1 VAL 96 H -0.03 0.26 0.17 -0.55 8.24 8.09 3hcyB1 VAL 96 HA 0.03 0.43 0.85 -0.75 4.13 4.69 3hcyB1 VAL 96 HB -0.04 -0.00 -0.10 -0.04 2.12 1.93 3hcyB1 VAL 96 HG13 0.01 -0.02 -0.43 -0.04 0.97 0.48 3hcyB1 VAL 96 HG23 0.02 0.01 -0.49 -0.04 0.95 0.45 3hcyB1 THR 97 H 0.02 0.60 0.18 -0.55 8.28 8.53 3hcyB1 THR 97 HA -0.05 0.15 0.70 -0.75 4.39 4.43 3hcyB1 THR 97 HB 0.03 0.04 0.12 -0.04 4.32 4.47 3hcyB1 THR 97 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 3hcyB1 GLU 98 H 0.02 0.17 0.08 -0.55 8.60 8.32 3hcyB1 GLU 98 HA 0.04 0.05 0.33 -0.75 4.29 3.96 3hcyB1 GLU 98 HB2 0.03 0.01 -0.49 -0.04 2.09 1.60 3hcyB1 GLU 98 HB3 0.03 0.05 0.35 -0.04 1.99 2.37 3hcyB1 GLU 98 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 3hcyB1 GLU 98 HG3 0.04 0.02 0.09 -0.04 2.34 2.44 3hcyB1 GLY 99 H 0.01 0.04 -0.23 -0.55 8.43 7.69 3hcyB1 GLY 99 HA2 0.02 0.02 0.14 -0.51 4.01 3.68 3hcyB1 GLY 99 HA3 0.03 0.10 0.38 -0.51 4.01 4.01 3hcyB1 ARG 100 H 0.02 0.40 -0.69 -0.55 8.46 7.64 3hcyB1 ARG 100 HA 0.04 0.13 0.78 -0.75 4.34 4.53 3hcyB1 ARG 100 HB2 0.03 0.17 0.17 -0.04 1.90 2.23 3hcyB1 ARG 100 HB3 0.05 0.06 -0.19 -0.04 1.80 1.67 3hcyB1 ARG 100 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 3hcyB1 ARG 100 HG3 0.01 0.04 0.02 -0.04 1.67 1.71 3hcyB1 ARG 100 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 3hcyB1 ARG 100 HD3 0.02 -0.00 0.03 -0.04 3.22 3.22 3hcyB1 LEU 101 H 0.09 0.20 0.14 -0.55 8.37 8.26 3hcyB1 LEU 101 HA 0.10 0.14 0.61 -0.75 4.35 4.44 3hcyB1 LEU 101 HB2 0.18 0.06 0.17 -0.04 1.64 2.00 3hcyB1 LEU 101 HB3 0.21 -0.00 0.19 -0.04 1.64 2.00 3hcyB1 LEU 101 HG 0.37 -0.05 -0.22 -0.04 1.64 1.70 3hcyB1 LEU 101 HD13 0.07 0.03 0.12 -0.04 0.93 1.11 3hcyB1 LEU 101 HD23 0.38 0.00 0.01 -0.04 0.89 1.24 3hcyB1 ILE 102 H 0.09 0.57 0.52 -0.55 8.25 8.88 3hcyB1 ILE 102 HA 0.25 0.11 0.68 -0.75 4.18 4.46 3hcyB1 ILE 102 HB 0.06 0.04 -0.11 -0.04 1.89 1.83 3hcyB1 ILE 102 HG12 0.08 0.00 -0.14 -0.04 1.49 1.39 3hcyB1 ILE 102 HG13 0.08 0.32 -0.39 -0.04 1.21 1.18 3hcyB1 ILE 102 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 3hcyB1 ILE 102 HD13 0.03 -0.06 -0.22 -0.04 0.88 0.60 3hcyB1 GLY 103 H 0.01 0.30 0.38 -0.55 8.43 8.58 3hcyB1 GLY 103 HA2 -0.39 -0.03 0.31 -0.51 4.01 3.40 3hcyB1 GLY 103 HA3 -0.13 0.26 0.76 -0.51 4.01 4.39 3hcyB1 LYS 104 H -0.09 0.64 0.37 -0.55 8.42 8.79 3hcyB1 LYS 104 HA 0.01 0.12 0.88 -0.75 4.32 4.57 3hcyB1 LYS 104 HB2 -0.05 0.08 -0.12 -0.04 1.87 1.74 3hcyB1 LYS 104 HB3 -0.07 -0.02 -0.32 -0.04 1.79 1.34 3hcyB1 LYS 104 HG2 -0.10 -0.08 -0.14 -0.04 1.46 1.11 3hcyB1 LYS 104 HG3 -0.01 -0.02 -0.46 -0.04 1.46 0.92 3hcyB1 LYS 104 HD2 0.14 0.03 -0.24 -0.04 1.69 1.58 3hcyB1 LYS 104 HD3 -0.01 -0.02 -0.24 -0.04 1.68 1.37 3hcyB1 LYS 104 HE2 -0.08 -0.04 -0.19 -0.04 2.99 2.64 3hcyB1 LYS 104 HE3 0.06 0.00 -0.21 -0.04 2.99 2.80 3hcyB1 PHE 105 H 0.03 0.77 0.36 -0.55 8.34 8.96 3hcyB1 PHE 105 HA 0.01 0.20 0.94 -0.75 4.62 5.02 3hcyB1 PHE 105 HB2 0.02 0.10 0.23 -0.04 3.15 3.46 3hcyB1 PHE 105 HB3 0.02 -0.08 0.04 -0.04 3.06 2.99 3hcyB1 PHE 105 HD2 0.03 0.03 -0.15 -0.04 7.28 7.15 3hcyB1 PHE 105 HE2 -0.14 0.03 -0.11 -0.04 7.38 7.11 3hcyB1 PHE 105 HZ -0.49 -0.02 -0.03 -0.04 7.32 6.73 3hcyB1 MET 106 H 0.31 0.74 0.43 -0.55 8.47 9.40 3hcyB1 MET 106 HA -0.17 0.40 1.19 -0.75 4.52 5.18 3hcyB1 MET 106 HB2 -0.12 -0.13 0.01 -0.04 2.15 1.87 3hcyB1 MET 106 HB3 -0.73 0.07 -0.07 -0.04 2.03 1.25 3hcyB1 MET 106 HG2 -0.13 0.07 -0.50 -0.04 2.63 2.03 3hcyB1 MET 106 HG3 -0.01 -0.04 -0.31 -0.04 2.56 2.16 3hcyB1 MET 106 HE3 0.16 -0.01 -0.19 -0.04 2.10 2.01 3hcyB1 THR 107 H -0.13 0.58 0.42 -0.55 8.28 8.60 3hcyB1 THR 107 HA 0.01 0.24 1.06 -0.75 4.39 4.94 3hcyB1 THR 107 HB -0.03 0.06 0.01 -0.04 4.32 4.32 3hcyB1 THR 107 HG23 0.29 0.00 -0.16 -0.04 1.22 1.31 3hcyB1 TYR 108 H -0.09 0.65 0.36 -0.55 8.29 8.66 3hcyB1 TYR 108 HA -0.04 0.30 1.04 -0.75 4.56 5.11 3hcyB1 TYR 108 HB2 -0.16 -0.08 -0.02 -0.04 3.06 2.77 3hcyB1 TYR 108 HB3 -0.13 0.03 -0.01 -0.04 2.98 2.83 3hcyB1 TYR 108 HD2 -0.08 0.08 -0.45 -0.04 7.15 6.66 3hcyB1 TYR 108 HE2 0.09 -0.02 -0.30 -0.04 6.85 6.59 3hcyB1 TYR 109 H 0.20 0.61 0.35 -0.55 8.29 8.90 3hcyB1 TYR 109 HA -0.03 0.02 1.00 -0.75 4.56 4.79 3hcyB1 TYR 109 HB2 -0.03 0.02 -0.05 -0.04 3.06 2.97 3hcyB1 TYR 109 HB3 -0.08 0.06 0.05 -0.04 2.98 2.97 3hcyB1 TYR 109 HD2 -0.16 0.06 -0.22 -0.04 7.15 6.79 3hcyB1 TYR 109 HE2 -0.14 0.08 -0.16 -0.04 6.85 6.59 3hcyB1 ASP 110 H 0.07 0.11 0.24 -0.55 8.40 8.27 3hcyB1 ASP 110 HA 0.02 0.30 0.62 -0.75 4.63 4.82 3hcyB1 ASP 110 HB2 0.02 -0.07 0.18 -0.04 2.71 2.80 3hcyB1 ASP 110 HB3 0.00 0.07 0.12 -0.04 2.70 2.85 3hcyB1 ARG 111 H 0.08 -0.00 0.10 -0.55 8.46 8.08 3hcyB1 ARG 111 HA 0.04 0.18 0.82 -0.75 4.34 4.62 3hcyB1 ARG 111 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 3hcyB1 ARG 111 HB3 0.03 0.09 0.08 -0.04 1.80 1.96 3hcyB1 ARG 111 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 3hcyB1 ARG 111 HG3 0.03 -0.08 0.01 -0.04 1.67 1.58 3hcyB1 ARG 111 HD2 0.03 -0.00 0.04 -0.04 3.22 3.24 3hcyB1 ARG 111 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 3hcyB1 PRO 112 HA 0.05 0.19 0.42 -0.51 4.44 4.59 3hcyB1 PRO 112 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.15 3hcyB1 PRO 112 HB3 0.02 0.12 0.23 -0.04 2.02 2.35 3hcyB1 PRO 112 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 3hcyB1 PRO 112 HG3 0.03 0.00 0.16 -0.04 2.03 2.19 3hcyB1 PRO 112 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 3hcyB1 PRO 112 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 3hcyB1 HIS 113 H -0.03 0.49 0.30 -0.55 8.41 8.63 3hcyB1 HIS 113 HA -0.28 0.06 0.79 -0.75 4.63 4.44 3hcyB1 HIS 113 HB2 -0.49 0.16 -0.40 -0.04 3.26 2.49 3hcyB1 HIS 113 HB3 -0.85 -0.07 -0.08 -0.04 3.20 2.15 3hcyB1 HIS 113 HD2 -2.40 -0.11 -0.42 -0.04 6.97 4.00 3hcyB1 HIS 113 HE1 -0.17 0.02 0.03 -0.04 7.75 7.58 3hcyB1 ARG 114 H -0.61 0.18 0.15 -0.55 8.46 7.62 3hcyB1 ARG 114 HA -0.21 0.17 0.97 -0.75 4.34 4.51 3hcyB1 ARG 114 HB2 -0.26 -0.00 0.07 -0.04 1.90 1.67 3hcyB1 ARG 114 HB3 -0.16 0.02 -0.01 -0.04 1.80 1.61 3hcyB1 ARG 114 HG2 -0.08 0.04 -0.05 -0.04 1.67 1.55 3hcyB1 ARG 114 HG3 -0.14 -0.02 -0.15 -0.04 1.67 1.33 3hcyB1 ARG 114 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.10 3hcyB1 ARG 114 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 3hcyB1 PHE 115 H 0.04 0.17 0.11 -0.55 8.34 8.10 3hcyB1 PHE 115 HA -0.13 0.13 0.42 -0.75 4.62 4.29 3hcyB1 PHE 115 HB2 -0.55 -0.00 0.09 -0.04 3.15 2.64 3hcyB1 PHE 115 HB3 -0.14 0.02 -0.03 -0.04 3.06 2.87 3hcyB1 PHE 115 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 3hcyB1 PHE 115 HE2 0.24 -0.01 -0.21 -0.04 7.38 7.36 3hcyB1 PHE 115 HZ 0.16 -0.01 -0.43 -0.04 7.32 7.00 3hcyB1 ALA 116 H 0.02 0.15 0.20 -0.55 8.40 8.22 3hcyB1 ALA 116 HA -0.03 0.18 0.61 -0.75 4.34 4.34 3hcyB1 ALA 116 HB3 0.00 -0.01 0.16 -0.04 1.41 1.52 3hcyB1 ASP 117 H 0.00 0.19 0.18 -0.55 8.40 8.23 3hcyB1 ASP 117 HA 0.03 0.16 0.55 -0.75 4.63 4.61 3hcyB1 ASP 117 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 3hcyB1 ASP 117 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 3hcyB1 SER 118 H 0.03 0.08 -0.06 -0.55 8.46 7.96 3hcyB1 SER 118 HA 0.04 0.11 0.31 -0.75 4.49 4.19 3hcyB1 SER 118 HB2 0.03 0.09 0.01 -0.04 3.95 4.04 3hcyB1 SER 118 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 3hcyB1 GLU 119 H 0.08 0.01 -0.31 -0.55 8.60 7.82 3hcyB1 GLU 119 HA 0.09 0.15 0.32 -0.75 4.29 4.11 3hcyB1 GLU 119 HB2 0.21 -0.03 0.10 -0.04 2.09 2.33 3hcyB1 GLU 119 HB3 0.22 0.07 -0.02 -0.04 1.99 2.22 3hcyB1 GLU 119 HG2 0.12 0.15 0.05 -0.04 2.34 2.62 3hcyB1 GLU 119 HG3 0.09 -0.14 0.08 -0.04 2.34 2.33 3hcyB1 ILE 120 H 0.15 0.48 -0.19 -0.55 8.25 8.14 3hcyB1 ILE 120 HA 0.32 0.00 0.19 -0.75 4.18 3.94 3hcyB1 ILE 120 HB 0.12 0.07 0.13 -0.04 1.89 2.17 3hcyB1 ILE 120 HG12 0.26 -0.04 -0.03 -0.04 1.49 1.64 3hcyB1 ILE 120 HG13 0.14 0.04 -0.00 -0.04 1.21 1.34 3hcyB1 ILE 120 HG23 0.29 -0.01 -0.10 -0.04 0.93 1.07 3hcyB1 ILE 120 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 3hcyB1 GLY 121 H 0.09 0.50 -0.49 -0.55 8.43 7.99 3hcyB1 GLY 121 HA2 0.08 -0.01 0.32 -0.51 4.01 3.89 3hcyB1 GLY 121 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 3hcyB1 MET 122 H 0.05 0.63 0.08 -0.55 8.47 8.68 3hcyB1 MET 122 HA 0.03 -0.04 0.51 -0.75 4.52 4.28 3hcyB1 MET 122 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 3hcyB1 MET 122 HB3 0.02 -0.06 0.01 -0.04 2.03 1.96 3hcyB1 MET 122 HG2 0.03 -0.08 0.06 -0.04 2.63 2.60 3hcyB1 MET 122 HG3 0.04 0.12 0.13 -0.04 2.56 2.80 3hcyB1 MET 122 HE3 0.05 -0.02 -0.03 -0.04 2.10 2.06 3hcyB1 ALA 123 H 0.02 0.99 -0.12 -0.55 8.40 8.74 3hcyB1 ALA 123 HA -0.03 -0.05 0.22 -0.75 4.34 3.73 3hcyB1 ALA 123 HB3 -0.66 0.02 -0.02 -0.04 1.41 0.71 3hcyB1 LEU 124 H 0.05 0.54 -0.28 -0.55 8.37 8.14 3hcyB1 LEU 124 HA 0.10 0.00 0.35 -0.75 4.35 4.05 3hcyB1 LEU 124 HB2 0.08 0.09 0.16 -0.04 1.64 1.92 3hcyB1 LEU 124 HB3 0.08 -0.07 0.03 -0.04 1.64 1.65 3hcyB1 LEU 124 HG 0.16 0.45 0.11 -0.04 1.64 2.32 3hcyB1 LEU 124 HD13 0.11 -0.04 -0.08 -0.04 0.93 0.88 3hcyB1 LEU 124 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 3hcyB1 THR 125 H 0.06 0.65 0.02 -0.55 8.28 8.46 3hcyB1 THR 125 HA 0.07 -0.02 0.52 -0.75 4.39 4.20 3hcyB1 THR 125 HB 0.04 0.08 0.17 -0.04 4.32 4.56 3hcyB1 THR 125 HG23 0.05 -0.03 -0.00 -0.04 1.22 1.20 3hcyB1 ILE 126 H 0.04 0.74 -0.14 -0.55 8.25 8.34 3hcyB1 ILE 126 HA -0.00 -0.04 0.35 -0.75 4.18 3.73 3hcyB1 ILE 126 HB -0.02 0.18 0.09 -0.04 1.89 2.10 3hcyB1 ILE 126 HG12 -0.05 -0.08 -0.05 -0.04 1.49 1.26 3hcyB1 ILE 126 HG13 -0.02 0.22 -0.04 -0.04 1.21 1.33 3hcyB1 ILE 126 HG23 -0.31 -0.03 -0.12 -0.04 0.93 0.43 3hcyB1 ILE 126 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 3hcyB1 ALA 127 H 0.18 0.53 -0.24 -0.55 8.40 8.32 3hcyB1 ALA 127 HA 0.23 -0.07 0.21 -0.75 4.34 3.96 3hcyB1 ALA 127 HB3 0.25 0.08 0.06 -0.04 1.41 1.76 3hcyB1 ARG 128 H 0.08 0.49 -0.24 -0.55 8.46 8.24 3hcyB1 ARG 128 HA -0.05 0.01 0.50 -0.75 4.34 4.04 3hcyB1 ARG 128 HB2 0.09 0.23 0.29 -0.04 1.90 2.47 3hcyB1 ARG 128 HB3 0.15 -0.02 0.02 -0.04 1.80 1.90 3hcyB1 ARG 128 HG2 0.11 -0.08 0.06 -0.04 1.67 1.71 3hcyB1 ARG 128 HG3 0.07 0.04 0.04 -0.04 1.67 1.77 3hcyB1 ARG 128 HD2 0.13 0.01 0.03 -0.04 3.22 3.35 3hcyB1 ARG 128 HD3 0.19 -0.05 -0.01 -0.04 3.22 3.31 3hcyB1 GLN 129 H 0.09 0.55 -0.13 -0.55 8.47 8.43 3hcyB1 GLN 129 HA 0.24 0.01 0.42 -0.75 4.36 4.28 3hcyB1 GLN 129 HB2 0.08 0.08 0.11 -0.04 2.15 2.38 3hcyB1 GLN 129 HB3 0.05 0.14 0.10 -0.04 2.02 2.27 3hcyB1 GLN 129 HG2 0.05 -0.02 -0.09 -0.04 2.40 2.29 3hcyB1 GLN 129 HG3 0.10 -0.09 0.07 -0.04 2.39 2.43 3hcyB1 GLN 129 HE21 0.04 0.01 -0.01 -0.04 6.97 6.96 3hcyB1 GLN 129 HE22 0.08 -0.03 0.00 -0.04 7.69 7.70 3hcyB1 LEU 130 H 0.05 0.48 -0.15 -0.55 8.37 8.21 3hcyB1 LEU 130 HA 0.07 -0.01 0.39 -0.75 4.35 4.05 3hcyB1 LEU 130 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 3hcyB1 LEU 130 HB3 0.07 0.09 0.10 -0.04 1.64 1.86 3hcyB1 LEU 130 HG 0.11 -0.03 -0.26 -0.04 1.64 1.41 3hcyB1 LEU 130 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 3hcyB1 LEU 130 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 3hcyB1 GLY 131 H 0.01 0.56 -0.12 -0.55 8.43 8.33 3hcyB1 GLY 131 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.77 3hcyB1 GLY 131 HA3 -0.15 0.18 0.39 -0.51 4.01 3.92 3hcyB1 PHE 132 H -0.01 0.48 -0.22 -0.55 8.34 8.04 3hcyB1 PHE 132 HA 0.04 -0.02 0.37 -0.75 4.62 4.25 3hcyB1 PHE 132 HB2 0.03 0.10 0.17 -0.04 3.15 3.40 3hcyB1 PHE 132 HB3 0.02 -0.06 -0.00 -0.04 3.06 2.98 3hcyB1 PHE 132 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.25 3hcyB1 PHE 132 HE2 0.03 -0.03 0.00 -0.04 7.38 7.34 3hcyB1 PHE 132 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 3hcyB1 SER 133 H 0.16 0.84 0.01 -0.55 8.46 8.92 3hcyB1 SER 133 HA 0.08 -0.04 0.56 -0.75 4.49 4.34 3hcyB1 SER 133 HB2 0.06 0.09 0.24 -0.04 3.95 4.30 3hcyB1 SER 133 HB3 0.03 -0.13 0.07 -0.04 3.93 3.86 3hcyB1 ILE 134 H 0.08 0.90 -0.04 -0.55 8.25 8.64 3hcyB1 ILE 134 HA 0.04 -0.10 0.35 -0.75 4.18 3.72 3hcyB1 ILE 134 HB 0.07 0.19 0.09 -0.04 1.89 2.19 3hcyB1 ILE 134 HG12 0.19 -0.07 -0.02 -0.04 1.49 1.54 3hcyB1 ILE 134 HG13 0.13 0.05 0.01 -0.04 1.21 1.36 3hcyB1 ILE 134 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.80 3hcyB1 ILE 134 HD13 0.12 -0.00 -0.17 -0.04 0.88 0.79 3hcyB1 GLN 135 H 0.08 0.74 -0.03 -0.55 8.47 8.71 3hcyB1 GLN 135 HA 0.07 -0.03 0.36 -0.75 4.36 4.00 3hcyB1 GLN 135 HB2 0.07 0.10 0.15 -0.04 2.15 2.43 3hcyB1 GLN 135 HB3 0.18 0.10 0.21 -0.04 2.02 2.47 3hcyB1 GLN 135 HG2 0.11 -0.04 -0.09 -0.04 2.40 2.34 3hcyB1 GLN 135 HG3 0.08 -0.04 0.06 -0.04 2.39 2.44 3hcyB1 GLN 135 HE21 0.15 -0.02 0.01 -0.04 6.97 7.07 3hcyB1 GLN 135 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.73 3hcyB1 ARG 136 H 0.10 0.68 -0.20 -0.55 8.46 8.48 3hcyB1 ARG 136 HA 0.07 -0.02 0.30 -0.75 4.34 3.93 3hcyB1 ARG 136 HB2 0.07 0.16 0.15 -0.04 1.90 2.23 3hcyB1 ARG 136 HB3 0.04 -0.07 0.02 -0.04 1.80 1.75 3hcyB1 ARG 136 HG2 0.05 -0.07 0.00 -0.04 1.67 1.61 3hcyB1 ARG 136 HG3 0.11 0.01 -0.01 -0.04 1.67 1.74 3hcyB1 ARG 136 HD2 0.05 0.06 -0.06 -0.04 3.22 3.24 3hcyB1 ARG 136 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3hcyB1 MET 137 H 0.04 0.66 -0.00 -0.55 8.47 8.63 3hcyB1 MET 137 HA 0.03 0.05 0.55 -0.75 4.52 4.40 3hcyB1 MET 137 HB2 -0.01 0.08 0.17 -0.04 2.15 2.34 3hcyB1 MET 137 HB3 -0.03 -0.09 0.02 -0.04 2.03 1.89 3hcyB1 MET 137 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.56 3hcyB1 MET 137 HG3 0.01 0.21 0.09 -0.04 2.56 2.83 3hcyB1 MET 137 HE3 -0.05 0.02 -0.05 -0.04 2.10 1.98 3hcyB1 ARG 138 H 0.02 0.49 0.09 -0.55 8.46 8.51 3hcyB1 ARG 138 HA -0.01 0.02 0.41 -0.75 4.34 4.01 3hcyB1 ARG 138 HB2 0.03 0.10 0.13 -0.04 1.90 2.12 3hcyB1 ARG 138 HB3 0.05 0.11 0.05 -0.04 1.80 1.96 3hcyB1 ARG 138 HG2 0.07 -0.14 -0.08 -0.04 1.67 1.48 3hcyB1 ARG 138 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 3hcyB1 ARG 138 HD2 0.05 0.06 -0.04 -0.04 3.22 3.24 3hcyB1 ARG 138 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.12 3hcyB1 ALA 139 H 0.07 0.43 -0.74 -0.55 8.40 7.61 3hcyB1 ALA 139 HA 0.07 0.02 -0.13 -0.75 4.34 3.55 3hcyB1 ALA 139 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 3hcyB1 GLU 140 H 0.07 0.45 0.13 -0.55 8.60 8.70 3hcyB1 GLU 140 HA 0.04 -0.01 0.25 -0.75 4.29 3.81 3hcyB1 GLU 140 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 3hcyB1 GLU 140 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 3hcyB1 GLU 140 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3hcyB1 GLU 140 HG3 0.06 0.28 0.08 -0.04 2.34 2.71 3hcyB1 TYR 141 H 0.18 0.39 -0.04 -0.55 8.29 8.28 3hcyB1 TYR 141 HA 0.01 0.19 0.79 -0.75 4.56 4.79 3hcyB1 TYR 141 HB2 0.01 -0.00 0.12 -0.04 3.06 3.14 3hcyB1 TYR 141 HB3 0.01 0.19 0.16 -0.04 2.98 3.30 3hcyB1 TYR 141 HD2 0.01 -0.00 -0.18 -0.04 7.15 6.93 3hcyB1 TYR 141 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 3hcyB1 ALA 142 H 0.20 0.34 0.35 -0.55 8.40 8.75 3hcyB1 ALA 142 HA 0.06 0.20 0.66 -0.75 4.34 4.51 3hcyB1 ALA 142 HB3 0.08 -0.03 0.11 -0.04 1.41 1.52 3hcyB1 ARG 143 H 0.03 -0.26 -0.36 -0.55 8.46 7.31 3hcyB1 ARG 143 HA -0.01 0.18 0.51 -0.75 4.34 4.26 3hcyB1 ARG 144 H -0.03 0.36 -0.21 -0.55 8.46 8.03 3hcyB1 ARG 144 HA -0.03 0.05 0.40 -0.75 4.34 4.01 3hcyB1 GLN 145 H -0.06 -0.05 -1.65 -0.55 8.47 6.17 3hcyB1 GLN 145 HA -0.08 0.19 0.89 -0.75 4.36 4.61 3hcyB1 GLN 145 HB2 -0.06 -0.07 0.07 -0.04 2.15 2.06 3hcyB1 GLN 145 HB3 -0.08 -0.03 -0.00 -0.04 2.02 1.86 3hcyB1 GLN 145 HG2 -0.15 -0.21 -0.63 -0.04 2.40 1.36 3hcyB1 GLN 145 HG3 -0.14 -0.02 -0.01 -0.04 2.39 2.18 3hcyB1 GLN 145 HE21 -0.36 -0.06 -0.02 -0.04 6.97 6.49 3hcyB1 GLN 145 HE22 -0.24 -0.05 -0.01 -0.04 7.69 7.36 3hcyB1 ALA 146 H -0.03 0.07 0.07 -0.55 8.40 7.97 3hcyB1 ALA 146 HA -0.02 0.08 0.24 -0.75 4.34 3.88 3hcyB1 ALA 146 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48