============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 8 0.900 -8.524 8.487 16.813 -99.200 -91.000 PHE 13 1.000 -15.993 3.195 1.433 -99.200 -91.000 PHE 24 1.000 -22.793 -0.617 -12.833 -99.200 -91.000 TYR 32 0.840 -21.226 -3.126 3.889 -99.200 -91.000 TYR 36 0.840 -14.159 -6.991 13.803 -99.200 -91.000 PHE 39 1.000 -12.133 0.321 1.592 -99.200 -91.000 PHE 40 1.000 -9.538 -6.639 -1.409 -99.200 -91.000 PHE 41 1.000 -8.081 1.769 -0.499 -99.200 -91.000 TYR 42 0.840 -8.635 -3.875 -7.348 -99.200 -91.000 PHE 46 1.000 -10.556 -5.428 -17.892 -99.200 -91.000 PHE 48 1.000 -0.767 -6.394 -20.522 -99.200 -91.000 PHE 57 1.000 -8.345 -11.026 0.981 -99.200 -91.000 PHE 64 1.000 -12.138 -12.901 5.024 -99.200 -91.000 HIS 79 0.900 -20.251 2.760 -12.002 -99.200 -91.000 PHE 80 1.000 -20.554 3.032 -16.184 -99.200 -91.000 HIS 82 0.900 -13.848 -1.512 -9.898 -99.200 -91.000 TRP 85 1.040 -10.299 -7.483 -14.269 -99.200 -91.000 TRP6 85 1.020 -9.303 -6.877 -12.205 -99.200 -91.000 TYR 114 0.840 -10.009 4.010 4.577 -99.200 -91.000 PHE 125 1.000 2.314 2.681 -2.595 -99.200 -91.000 PHE 129 1.000 -6.300 0.846 5.141 -99.200 -91.000 PHE 161 1.000 -7.323 -6.469 15.548 -99.200 -91.000 PHE 163 1.000 -9.914 -15.075 22.987 -99.200 -91.000 HIS 167 0.900 -12.565 -13.449 26.766 -99.200 -91.000 TRP 175 1.040 -14.433 -11.648 45.919 -99.200 -91.000 TRP6 175 1.020 -12.274 -10.796 45.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hy2B1 SER 3 HA 0.00 -0.04 0.16 -0.75 4.49 3.85 3hy2B1 SER 3 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 3hy2B1 SER 3 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 3hy2B1 GLY 4 H -0.01 -0.04 0.10 -0.55 8.43 7.93 3hy2B1 GLY 4 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.75 3hy2B1 GLY 4 HA3 -0.03 0.08 0.17 -0.51 4.01 3.71 3hy2B1 ASN 5 H -0.13 0.80 0.36 -0.55 8.53 9.02 3hy2B1 ASN 5 HA -0.09 0.18 0.65 -0.75 4.76 4.75 3hy2B1 ASN 5 HB2 -0.13 0.01 0.12 -0.04 2.88 2.84 3hy2B1 ASN 5 HB3 -0.10 -0.01 0.16 -0.04 2.79 2.80 3hy2B1 ASN 5 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.90 3hy2B1 ASN 5 HD22 -0.06 0.00 0.05 -0.04 7.74 7.69 3hy2B1 ALA 6 H -0.14 0.20 -0.03 -0.55 8.40 7.89 3hy2B1 ALA 6 HA -0.19 0.08 0.66 -0.75 4.34 4.14 3hy2B1 ALA 6 HB3 -0.19 0.00 0.08 -0.04 1.41 1.26 3hy2B1 LYS 7 H -0.02 0.32 0.14 -0.55 8.42 8.30 3hy2B1 LYS 7 HA 0.04 0.13 0.84 -0.75 4.32 4.57 3hy2B1 LYS 7 HB2 -0.18 0.00 0.02 -0.04 1.87 1.67 3hy2B1 LYS 7 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.73 3hy2B1 LYS 7 HG2 -0.06 0.00 -0.09 -0.04 1.46 1.27 3hy2B1 LYS 7 HG3 -0.09 0.01 -0.52 -0.04 1.46 0.82 3hy2B1 LYS 7 HD2 -0.48 -0.01 -0.06 -0.04 1.69 1.09 3hy2B1 LYS 7 HD3 -0.22 -0.04 -0.06 -0.04 1.68 1.33 3hy2B1 LYS 7 HE2 -0.10 0.01 -0.07 -0.04 2.99 2.80 3hy2B1 LYS 7 HE3 -0.13 0.04 -0.09 -0.04 2.99 2.77 3hy2B1 ILE 8 H 0.10 0.12 0.05 -0.55 8.25 7.97 3hy2B1 ILE 8 HA 0.09 0.09 0.27 -0.75 4.18 3.88 3hy2B1 ILE 8 HB 0.10 -0.03 0.07 -0.04 1.89 1.99 3hy2B1 ILE 8 HG12 0.10 -0.01 -0.01 -0.04 1.49 1.53 3hy2B1 ILE 8 HG13 0.10 0.01 -0.02 -0.04 1.21 1.25 3hy2B1 ILE 8 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 3hy2B1 ILE 8 HD13 0.11 0.02 -0.35 -0.04 0.88 0.62 3hy2B1 GLY 9 H 0.04 0.77 0.35 -0.55 8.43 9.04 3hy2B1 GLY 9 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.76 3hy2B1 GLY 9 HA3 -0.03 0.05 0.46 -0.51 4.01 3.98 3hy2B1 HIS 10 H 0.14 0.46 -0.22 -0.55 8.41 8.25 3hy2B1 HIS 10 HA -0.01 0.16 0.85 -0.75 4.63 4.88 3hy2B1 HIS 10 HB2 -0.01 0.11 0.04 -0.04 3.26 3.36 3hy2B1 HIS 10 HB3 -0.02 0.02 0.09 -0.04 3.20 3.25 3hy2B1 HIS 10 HD2 0.01 0.20 -0.37 -0.04 6.97 6.76 3hy2B1 HIS 10 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 3hy2B1 PRO 11 HA -0.00 0.14 0.45 -0.51 4.44 4.52 3hy2B1 PRO 11 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 3hy2B1 PRO 11 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 3hy2B1 PRO 11 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3hy2B1 PRO 11 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3hy2B1 PRO 11 HD2 0.11 0.09 0.19 -0.04 3.68 4.03 3hy2B1 PRO 11 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 3hy2B1 ALA 12 H -0.00 0.63 0.39 -0.55 8.40 8.88 3hy2B1 ALA 12 HA -0.03 0.08 0.57 -0.75 4.34 4.20 3hy2B1 ALA 12 HB3 0.09 -0.03 -0.03 -0.04 1.41 1.41 3hy2B1 PRO 13 HA -0.07 -0.01 0.45 -0.51 4.44 4.30 3hy2B1 PRO 13 HB2 -0.28 -0.05 -0.04 -0.04 2.28 1.86 3hy2B1 PRO 13 HB3 -0.13 0.00 0.03 -0.04 2.02 1.88 3hy2B1 PRO 13 HG2 -0.77 0.05 -0.18 -0.04 2.03 1.09 3hy2B1 PRO 13 HG3 -0.27 0.13 -0.12 -0.04 2.03 1.72 3hy2B1 PRO 13 HD2 -0.74 0.00 0.10 -0.04 3.68 3.00 3hy2B1 PRO 13 HD3 -0.26 0.22 0.18 -0.04 3.65 3.75 3hy2B1 ASN 14 H -0.03 0.09 0.18 -0.55 8.53 8.22 3hy2B1 ASN 14 HA -0.17 0.03 0.60 -0.75 4.76 4.46 3hy2B1 ASN 14 HB2 -0.07 0.10 0.13 -0.04 2.88 3.01 3hy2B1 ASN 14 HB3 -0.05 -0.02 0.02 -0.04 2.79 2.70 3hy2B1 ASN 14 HD21 -0.11 -0.06 0.00 -0.04 7.03 6.83 3hy2B1 ASN 14 HD22 -0.07 0.06 -0.01 -0.04 7.74 7.67 3hy2B1 PHE 15 H -0.60 0.04 0.28 -0.55 8.34 7.51 3hy2B1 PHE 15 HA 0.00 0.13 0.33 -0.75 4.62 4.34 3hy2B1 PHE 15 HB2 -0.00 0.00 -0.01 -0.04 3.15 3.10 3hy2B1 PHE 15 HB3 0.05 0.13 -0.06 -0.04 3.06 3.13 3hy2B1 PHE 15 HD2 -0.10 0.11 -0.35 -0.04 7.28 6.90 3hy2B1 PHE 15 HE2 -0.85 0.06 -0.21 -0.04 7.38 6.34 3hy2B1 PHE 15 HZ -0.68 0.07 -0.18 -0.04 7.32 6.50 3hy2B1 LYS 16 H 0.14 0.24 0.13 -0.55 8.42 8.38 3hy2B1 LYS 16 HA 0.07 0.36 0.72 -0.75 4.32 4.72 3hy2B1 LYS 16 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 3hy2B1 LYS 16 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 3hy2B1 LYS 16 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.18 3hy2B1 LYS 16 HG3 0.00 0.04 -0.19 -0.04 1.46 1.27 3hy2B1 LYS 16 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 3hy2B1 LYS 16 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 3hy2B1 LYS 16 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3hy2B1 LYS 16 HE3 -0.02 0.04 -0.14 -0.04 2.99 2.83 3hy2B1 ALA 17 H 0.14 0.68 0.30 -0.55 8.40 8.97 3hy2B1 ALA 17 HA 0.03 0.09 0.83 -0.75 4.34 4.54 3hy2B1 ALA 17 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 3hy2B1 THR 18 H -0.07 0.14 0.24 -0.55 8.28 8.05 3hy2B1 THR 18 HA -0.10 0.18 0.85 -0.75 4.39 4.55 3hy2B1 THR 18 HB -0.40 -0.09 0.19 -0.04 4.32 3.98 3hy2B1 THR 18 HG23 -0.80 0.02 -0.09 -0.04 1.22 0.31 3hy2B1 ALA 19 H -0.00 0.81 0.47 -0.55 8.40 9.13 3hy2B1 ALA 19 HA 0.10 0.26 1.04 -0.75 4.34 4.98 3hy2B1 ALA 19 HB3 0.08 -0.01 -0.15 -0.04 1.41 1.28 3hy2B1 VAL 20 H 0.21 0.60 0.27 -0.55 8.24 8.77 3hy2B1 VAL 20 HA 0.26 0.17 0.78 -0.75 4.13 4.58 3hy2B1 VAL 20 HB 0.22 -0.03 0.11 -0.04 2.12 2.38 3hy2B1 VAL 20 HG13 0.14 0.05 -0.20 -0.04 0.97 0.91 3hy2B1 VAL 20 HG23 0.48 -0.03 -0.03 -0.04 0.95 1.33 3hy2B1 MET 21 H 0.06 0.63 0.11 -0.55 8.47 8.73 3hy2B1 MET 21 HA 0.05 0.11 0.32 -0.75 4.52 4.25 3hy2B1 MET 21 HB2 0.02 -0.09 0.04 -0.04 2.15 2.07 3hy2B1 MET 21 HB3 0.04 0.02 0.05 -0.04 2.03 2.09 3hy2B1 MET 21 HG2 0.06 0.14 -0.13 -0.04 2.63 2.67 3hy2B1 MET 21 HG3 0.04 -0.01 -0.12 -0.04 2.56 2.43 3hy2B1 MET 21 HE3 0.10 0.02 -0.06 -0.04 2.10 2.11 3hy2B1 PRO 22 HA 0.01 0.19 0.39 -0.51 4.44 4.53 3hy2B1 PRO 22 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 3hy2B1 PRO 22 HB3 0.02 0.17 0.09 -0.04 2.02 2.26 3hy2B1 PRO 22 HG2 0.03 0.10 -0.08 -0.04 2.03 2.04 3hy2B1 PRO 22 HG3 0.02 -0.01 -0.55 -0.04 2.03 1.45 3hy2B1 PRO 22 HD2 0.04 0.06 0.09 -0.04 3.68 3.83 3hy2B1 PRO 22 HD3 0.04 0.09 0.01 -0.04 3.65 3.75 3hy2B1 ASP 23 H 0.01 0.04 -0.33 -0.55 8.40 7.58 3hy2B1 ASP 23 HA -0.00 0.19 0.55 -0.75 4.63 4.61 3hy2B1 ASP 23 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 3hy2B1 ASP 23 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 3hy2B1 GLY 24 H -0.00 0.59 -0.48 -0.55 8.43 7.99 3hy2B1 GLY 24 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 3hy2B1 GLY 24 HA3 -0.04 0.12 0.55 -0.51 4.01 4.13 3hy2B1 GLN 25 H -0.05 -0.02 -0.35 -0.55 8.47 7.50 3hy2B1 GLN 25 HA -0.30 0.17 0.76 -0.75 4.36 4.23 3hy2B1 GLN 25 HB2 -0.04 -0.08 -0.03 -0.04 2.15 1.96 3hy2B1 GLN 25 HB3 -0.05 0.15 -0.04 -0.04 2.02 2.03 3hy2B1 GLN 25 HG2 -0.11 0.04 -0.08 -0.04 2.40 2.21 3hy2B1 GLN 25 HG3 -0.05 0.03 -0.09 -0.04 2.39 2.24 3hy2B1 GLN 25 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3hy2B1 GLN 25 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3hy2B1 PHE 26 H -0.32 0.11 0.18 -0.55 8.34 7.76 3hy2B1 PHE 26 HA -0.04 0.31 0.86 -0.75 4.62 5.01 3hy2B1 PHE 26 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.09 3hy2B1 PHE 26 HB3 -0.24 -0.03 0.04 -0.04 3.06 2.79 3hy2B1 PHE 26 HD2 0.03 0.05 -0.05 -0.04 7.28 7.27 3hy2B1 PHE 26 HE2 0.18 0.05 -0.07 -0.04 7.38 7.50 3hy2B1 PHE 26 HZ 0.20 -0.00 -0.03 -0.04 7.32 7.44 3hy2B1 LYS 27 H 0.09 0.61 0.35 -0.55 8.42 8.92 3hy2B1 LYS 27 HA 0.03 0.07 0.46 -0.75 4.32 4.12 3hy2B1 LYS 27 HB2 0.03 0.05 -0.15 -0.04 1.87 1.76 3hy2B1 LYS 27 HB3 0.04 -0.03 -0.06 -0.04 1.79 1.71 3hy2B1 LYS 27 HG2 0.01 0.16 -0.09 -0.04 1.46 1.50 3hy2B1 LYS 27 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 3hy2B1 LYS 27 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 3hy2B1 LYS 27 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 3hy2B1 LYS 27 HE2 -0.02 0.08 -0.02 -0.04 2.99 2.99 3hy2B1 LYS 27 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3hy2B1 ASP 28 H -0.01 0.16 0.12 -0.55 8.40 8.12 3hy2B1 ASP 28 HA -0.02 0.23 0.86 -0.75 4.63 4.94 3hy2B1 ASP 28 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 3hy2B1 ASP 28 HB3 -0.01 0.02 -0.08 -0.04 2.70 2.58 3hy2B1 ILE 29 H 0.06 0.66 0.36 -0.55 8.25 8.77 3hy2B1 ILE 29 HA -0.00 0.19 0.89 -0.75 4.18 4.51 3hy2B1 ILE 29 HB 0.13 0.06 -0.02 -0.04 1.89 2.02 3hy2B1 ILE 29 HG12 0.13 0.06 -0.02 -0.04 1.49 1.63 3hy2B1 ILE 29 HG13 0.25 -0.07 -0.37 -0.04 1.21 0.98 3hy2B1 ILE 29 HG23 0.07 0.02 -0.29 -0.04 0.93 0.70 3hy2B1 ILE 29 HD13 0.19 0.01 -0.18 -0.04 0.88 0.86 3hy2B1 SER 30 H -0.07 0.24 0.20 -0.55 8.46 8.28 3hy2B1 SER 30 HA -0.23 0.44 1.09 -0.75 4.49 5.04 3hy2B1 SER 30 HB2 -0.14 -0.08 0.09 -0.04 3.95 3.78 3hy2B1 SER 30 HB3 -0.20 -0.02 0.18 -0.04 3.93 3.85 3hy2B1 LEU 31 H -1.17 0.25 0.23 -0.55 8.37 7.13 3hy2B1 LEU 31 HA -0.35 0.12 0.45 -0.75 4.35 3.81 3hy2B1 LEU 31 HB2 -1.40 0.03 0.10 -0.04 1.64 0.33 3hy2B1 LEU 31 HB3 -0.55 -0.10 0.16 -0.04 1.64 1.11 3hy2B1 LEU 31 HG -0.17 0.01 -0.28 -0.04 1.64 1.16 3hy2B1 LEU 31 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.65 3hy2B1 LEU 31 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.62 3hy2B1 SER 32 H -0.24 0.05 -0.18 -0.55 8.46 7.54 3hy2B1 SER 32 HA -0.09 0.13 0.28 -0.75 4.49 4.05 3hy2B1 SER 32 HB2 -0.08 0.07 0.06 -0.04 3.95 3.95 3hy2B1 SER 32 HB3 -0.11 0.02 0.07 -0.04 3.93 3.87 3hy2B1 ASP 33 H -0.16 0.25 -0.48 -0.55 8.40 7.47 3hy2B1 ASP 33 HA -0.19 0.04 0.45 -0.75 4.63 4.18 3hy2B1 ASP 33 HB2 -0.51 0.15 0.06 -0.04 2.71 2.36 3hy2B1 ASP 33 HB3 -0.46 0.01 0.07 -0.04 2.70 2.29 3hy2B1 TYR 34 H -0.00 0.46 -0.39 -0.55 8.29 7.81 3hy2B1 TYR 34 HA -0.03 0.20 0.75 -0.75 4.56 4.72 3hy2B1 TYR 34 HB2 -0.07 0.08 0.03 -0.04 3.06 3.06 3hy2B1 TYR 34 HB3 -0.02 0.01 0.06 -0.04 2.98 2.98 3hy2B1 TYR 34 HD2 -0.06 0.08 -0.02 -0.04 7.15 7.10 3hy2B1 TYR 34 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.63 3hy2B1 LYS 35 H -0.04 0.30 -0.29 -0.55 8.42 7.84 3hy2B1 LYS 35 HA -0.01 0.04 0.46 -0.75 4.32 4.06 3hy2B1 LYS 35 HB2 -0.04 0.09 0.11 -0.04 1.87 1.99 3hy2B1 LYS 35 HB3 -0.02 -0.00 -0.03 -0.04 1.79 1.69 3hy2B1 LYS 35 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.24 3hy2B1 LYS 35 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.28 3hy2B1 LYS 35 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.63 3hy2B1 LYS 35 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 3hy2B1 LYS 35 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 3hy2B1 LYS 35 HE3 -0.04 0.17 -0.08 -0.04 2.99 3.01 3hy2B1 GLY 36 H 0.00 0.74 0.36 -0.55 8.43 8.98 3hy2B1 GLY 36 HA2 0.02 -0.07 0.42 -0.51 4.01 3.88 3hy2B1 GLY 36 HA3 0.02 0.12 0.79 -0.51 4.01 4.43 3hy2B1 LYS 37 H 0.06 0.52 -0.06 -0.55 8.42 8.38 3hy2B1 LYS 37 HA 0.14 0.18 0.96 -0.75 4.32 4.84 3hy2B1 LYS 37 HB2 0.15 0.13 0.01 -0.04 1.87 2.12 3hy2B1 LYS 37 HB3 0.15 0.09 -0.06 -0.04 1.79 1.92 3hy2B1 LYS 37 HG2 0.11 0.06 -0.01 -0.04 1.46 1.58 3hy2B1 LYS 37 HG3 0.10 -0.04 -0.18 -0.04 1.46 1.31 3hy2B1 LYS 37 HD2 0.18 -0.06 -0.13 -0.04 1.69 1.65 3hy2B1 LYS 37 HD3 0.14 -0.02 -0.33 -0.04 1.68 1.43 3hy2B1 LYS 37 HE2 0.10 0.01 -0.09 -0.04 2.99 2.96 3hy2B1 LYS 37 HE3 0.09 -0.04 -0.08 -0.04 2.99 2.93 3hy2B1 TYR 38 H 0.34 0.39 0.28 -0.55 8.29 8.75 3hy2B1 TYR 38 HA 0.06 0.08 0.66 -0.75 4.56 4.60 3hy2B1 TYR 38 HB2 0.10 0.20 0.16 -0.04 3.06 3.49 3hy2B1 TYR 38 HB3 0.12 -0.07 -0.03 -0.04 2.98 2.96 3hy2B1 TYR 38 HD2 0.08 0.04 -0.00 -0.04 7.15 7.23 3hy2B1 TYR 38 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.80 3hy2B1 VAL 39 H 0.01 0.65 0.33 -0.55 8.24 8.68 3hy2B1 VAL 39 HA 0.03 0.27 0.90 -0.75 4.13 4.59 3hy2B1 VAL 39 HB 0.00 -0.09 0.09 -0.04 2.12 2.07 3hy2B1 VAL 39 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.62 3hy2B1 VAL 39 HG23 -0.03 0.05 -0.17 -0.04 0.95 0.75 3hy2B1 VAL 40 H 0.03 0.67 0.19 -0.55 8.24 8.59 3hy2B1 VAL 40 HA 0.14 0.27 1.00 -0.75 4.13 4.79 3hy2B1 VAL 40 HB -0.12 -0.05 0.13 -0.04 2.12 2.04 3hy2B1 VAL 40 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3hy2B1 VAL 40 HG23 0.22 -0.01 -0.14 -0.04 0.95 0.99 3hy2B1 PHE 41 H 0.26 0.67 0.21 -0.55 8.34 8.92 3hy2B1 PHE 41 HA -0.16 0.28 0.97 -0.75 4.62 4.96 3hy2B1 PHE 41 HB2 -0.04 -0.01 -0.08 -0.04 3.15 2.97 3hy2B1 PHE 41 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 3hy2B1 PHE 41 HD2 -0.53 0.05 -0.11 -0.04 7.28 6.64 3hy2B1 PHE 41 HE2 -0.87 -0.01 -0.27 -0.04 7.38 6.18 3hy2B1 PHE 41 HZ -1.07 -0.10 -0.25 -0.04 7.32 5.85 3hy2B1 PHE 42 H -0.57 0.76 0.40 -0.55 8.34 8.38 3hy2B1 PHE 42 HA -0.21 0.27 1.17 -0.75 4.62 5.09 3hy2B1 PHE 42 HB2 -0.19 0.12 0.11 -0.04 3.15 3.15 3hy2B1 PHE 42 HB3 -0.32 -0.10 -0.14 -0.04 3.06 2.46 3hy2B1 PHE 42 HD2 -0.27 0.13 -0.25 -0.04 7.28 6.85 3hy2B1 PHE 42 HE2 -0.22 -0.03 -0.20 -0.04 7.38 6.89 3hy2B1 PHE 42 HZ -0.17 -0.01 -0.09 -0.04 7.32 7.02 3hy2B1 PHE 43 H 0.25 0.80 0.38 -0.55 8.34 9.22 3hy2B1 PHE 43 HA -0.32 0.23 1.05 -0.75 4.62 4.83 3hy2B1 PHE 43 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.23 3hy2B1 PHE 43 HB3 -0.12 0.01 0.06 -0.04 3.06 2.97 3hy2B1 PHE 43 HD2 -0.11 0.05 -0.15 -0.04 7.28 7.02 3hy2B1 PHE 43 HE2 -0.33 -0.07 -0.27 -0.04 7.38 6.67 3hy2B1 PHE 43 HZ -0.17 0.04 -0.38 -0.04 7.32 6.77 3hy2B1 TYR 44 H -0.22 0.64 0.41 -0.55 8.29 8.57 3hy2B1 TYR 44 HA 0.14 0.15 0.47 -0.75 4.56 4.57 3hy2B1 TYR 44 HB2 0.16 -0.01 0.08 -0.04 3.06 3.26 3hy2B1 TYR 44 HB3 0.23 0.03 -0.09 -0.04 2.98 3.11 3hy2B1 TYR 44 HD2 0.05 -0.00 -0.26 -0.04 7.15 6.90 3hy2B1 TYR 44 HE2 -0.05 -0.04 -0.36 -0.04 6.85 6.36 3hy2B1 PRO 45 HA -0.04 -0.01 0.55 -0.51 4.44 4.43 3hy2B1 PRO 45 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 3hy2B1 PRO 45 HB3 -0.03 0.14 0.12 -0.04 2.02 2.22 3hy2B1 PRO 45 HG2 0.11 0.01 0.12 -0.04 2.03 2.24 3hy2B1 PRO 45 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 3hy2B1 PRO 45 HD2 0.26 0.07 0.17 -0.04 3.68 4.14 3hy2B1 PRO 45 HD3 0.17 0.15 0.07 -0.04 3.65 4.00 3hy2B1 LEU 46 H 0.18 0.25 -0.01 -0.55 8.37 8.24 3hy2B1 LEU 46 HA -0.05 -0.01 0.81 -0.75 4.35 4.35 3hy2B1 LEU 46 HB2 -0.00 -0.06 -0.08 -0.04 1.64 1.46 3hy2B1 LEU 46 HB3 -0.06 0.21 -0.07 -0.04 1.64 1.68 3hy2B1 LEU 46 HG -0.03 -0.03 -0.48 -0.04 1.64 1.06 3hy2B1 LEU 46 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 3hy2B1 LEU 46 HD23 -0.05 0.01 0.07 -0.04 0.89 0.88 3hy2B1 ASP 47 H -0.10 0.04 0.10 -0.55 8.40 7.89 3hy2B1 ASP 47 HA -1.80 0.09 0.59 -0.75 4.63 2.76 3hy2B1 ASP 47 HB2 -0.15 -0.04 0.01 -0.04 2.71 2.48 3hy2B1 ASP 47 HB3 -0.85 0.10 -0.04 -0.04 2.70 1.87 3hy2B1 PHE 48 H -2.50 0.16 0.14 -0.55 8.34 5.59 3hy2B1 PHE 48 HA -0.40 0.18 0.33 -0.75 4.62 3.97 3hy2B1 PHE 48 HB2 -0.38 0.03 -0.40 -0.04 3.15 2.36 3hy2B1 PHE 48 HB3 -0.28 0.02 0.16 -0.04 3.06 2.92 3hy2B1 PHE 48 HD2 -0.20 0.01 -0.10 -0.04 7.28 6.95 3hy2B1 PHE 48 HE2 0.09 0.05 -0.06 -0.04 7.38 7.42 3hy2B1 PHE 48 HZ 0.17 0.06 -0.50 -0.04 7.32 7.01 3hy2B1 THR 49 H -0.12 0.06 -0.18 -0.55 8.28 7.48 3hy2B1 THR 49 HA -0.05 0.18 0.77 -0.75 4.39 4.54 3hy2B1 THR 49 HB 0.12 -0.12 0.16 -0.04 4.32 4.44 3hy2B1 THR 49 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 3hy2B1 PHE 50 H 0.31 0.09 0.11 -0.55 8.34 8.30 3hy2B1 PHE 50 HA 0.09 0.23 0.50 -0.75 4.62 4.68 3hy2B1 PHE 50 HB2 0.04 -0.04 0.09 -0.04 3.15 3.20 3hy2B1 PHE 50 HB3 0.05 0.00 0.12 -0.04 3.06 3.19 3hy2B1 PHE 50 HD2 0.04 -0.03 0.03 -0.04 7.28 7.28 3hy2B1 PHE 50 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 3hy2B1 PHE 50 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3hy2B1 VAL 51 H 0.15 0.00 -0.32 -0.55 8.24 7.52 3hy2B1 VAL 51 HA 0.12 0.16 0.94 -0.75 4.13 4.59 3hy2B1 VAL 51 HB 0.11 -0.03 -0.00 -0.04 2.12 2.16 3hy2B1 VAL 51 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 3hy2B1 VAL 51 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 3hy2B1 ASP 52 H 0.08 0.08 0.12 -0.55 8.40 8.14 3hy2B1 ASP 52 HA 0.08 0.26 0.50 -0.75 4.63 4.72 3hy2B1 ASP 52 HB2 0.03 -0.09 0.14 -0.04 2.71 2.76 3hy2B1 ASP 52 HB3 -0.00 0.01 -0.00 -0.04 2.70 2.66 3hy2B1 PRO 53 HA 0.03 0.09 0.58 -0.51 4.44 4.64 3hy2B1 PRO 53 HB2 -0.39 -0.11 0.18 -0.04 2.28 1.92 3hy2B1 PRO 53 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 3hy2B1 PRO 53 HG2 -0.46 0.05 -0.05 -0.04 2.03 1.53 3hy2B1 PRO 53 HG3 -0.87 0.06 -0.11 -0.04 2.03 1.08 3hy2B1 PRO 53 HD2 -0.09 0.13 0.01 -0.04 3.68 3.70 3hy2B1 PRO 53 HD3 0.13 0.35 0.13 -0.04 3.65 4.22 3hy2B1 THR 54 H -0.01 0.53 -0.52 -0.55 8.28 7.73 3hy2B1 THR 54 HA -0.06 0.09 0.27 -0.75 4.39 3.94 3hy2B1 THR 54 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 3hy2B1 THR 54 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.10 3hy2B1 GLU 55 H -0.01 0.15 -0.16 -0.55 8.60 8.04 3hy2B1 GLU 55 HA -0.02 0.08 0.44 -0.75 4.29 4.03 3hy2B1 GLU 55 HB2 0.08 0.02 0.03 -0.04 2.09 2.18 3hy2B1 GLU 55 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 3hy2B1 GLU 55 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 3hy2B1 GLU 55 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 3hy2B1 ILE 56 H -0.06 0.14 -0.21 -0.55 8.25 7.57 3hy2B1 ILE 56 HA 0.04 0.04 0.43 -0.75 4.18 3.93 3hy2B1 ILE 56 HB -0.26 0.17 0.10 -0.04 1.89 1.85 3hy2B1 ILE 56 HG12 0.06 0.01 -0.06 -0.04 1.49 1.45 3hy2B1 ILE 56 HG13 -0.12 -0.10 0.01 -0.04 1.21 0.96 3hy2B1 ILE 56 HG23 -0.11 0.01 -0.11 -0.04 0.93 0.67 3hy2B1 ILE 56 HD13 -0.84 0.01 -0.06 -0.04 0.88 -0.05 3hy2B1 ILE 57 H -0.12 0.54 -0.11 -0.55 8.25 8.02 3hy2B1 ILE 57 HA -0.09 0.08 0.41 -0.75 4.18 3.82 3hy2B1 ILE 57 HB -0.09 0.01 0.10 -0.04 1.89 1.87 3hy2B1 ILE 57 HG12 -0.18 0.23 0.08 -0.04 1.49 1.58 3hy2B1 ILE 57 HG13 -0.23 -0.06 0.05 -0.04 1.21 0.93 3hy2B1 ILE 57 HG23 -0.07 -0.01 -0.06 -0.04 0.93 0.75 3hy2B1 ILE 57 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 3hy2B1 ALA 58 H -0.06 0.56 -0.14 -0.55 8.40 8.22 3hy2B1 ALA 58 HA -0.08 0.02 0.48 -0.75 4.34 4.01 3hy2B1 ALA 58 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 3hy2B1 PHE 59 H 0.06 0.53 -0.09 -0.55 8.34 8.28 3hy2B1 PHE 59 HA 0.04 -0.02 0.39 -0.75 4.62 4.27 3hy2B1 PHE 59 HB2 -0.18 0.11 0.11 -0.04 3.15 3.15 3hy2B1 PHE 59 HB3 -0.12 -0.00 -0.08 -0.04 3.06 2.81 3hy2B1 PHE 59 HD2 -0.42 0.18 -0.05 -0.04 7.28 6.95 3hy2B1 PHE 59 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.03 3hy2B1 PHE 59 HZ -0.10 -0.01 -0.29 -0.04 7.32 6.87 3hy2B1 SER 60 H 0.08 0.61 -0.16 -0.55 8.46 8.44 3hy2B1 SER 60 HA 0.06 0.00 0.47 -0.75 4.49 4.27 3hy2B1 SER 60 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 3hy2B1 SER 60 HB3 -0.02 0.17 0.19 -0.04 3.93 4.23 3hy2B1 ASP 61 H -0.01 0.82 0.04 -0.55 8.40 8.71 3hy2B1 ASP 61 HA -0.00 0.02 0.39 -0.75 4.63 4.29 3hy2B1 ASP 61 HB2 -0.03 0.05 0.18 -0.04 2.71 2.86 3hy2B1 ASP 61 HB3 -0.02 -0.09 0.02 -0.04 2.70 2.57 3hy2B1 ARG 62 H 0.03 0.45 -0.40 -0.55 8.46 8.00 3hy2B1 ARG 62 HA 0.02 0.10 0.73 -0.75 4.34 4.43 3hy2B1 ARG 62 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 3hy2B1 ARG 62 HB3 -0.02 -0.13 0.16 -0.04 1.80 1.78 3hy2B1 ARG 62 HG2 -0.04 -0.00 -0.06 -0.04 1.67 1.53 3hy2B1 ARG 62 HG3 -0.05 0.05 -0.07 -0.04 1.67 1.57 3hy2B1 ARG 62 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.06 3hy2B1 ARG 62 HD3 -0.13 -0.04 -0.03 -0.04 3.22 2.98 3hy2B1 ALA 63 H 0.09 0.50 -0.42 -0.55 8.40 8.02 3hy2B1 ALA 63 HA 0.30 0.03 0.35 -0.75 4.34 4.27 3hy2B1 ALA 63 HB3 0.09 0.03 0.14 -0.04 1.41 1.62 3hy2B1 GLU 64 H 0.07 0.18 -0.25 -0.55 8.60 8.06 3hy2B1 GLU 64 HA 0.07 0.08 0.52 -0.75 4.29 4.19 3hy2B1 GLU 64 HB2 0.03 0.05 0.10 -0.04 2.09 2.22 3hy2B1 GLU 64 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 3hy2B1 GLU 64 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 3hy2B1 GLU 64 HG3 0.01 -0.01 -0.18 -0.04 2.34 2.12 3hy2B1 GLU 65 H 0.02 0.29 -0.14 -0.55 8.60 8.22 3hy2B1 GLU 65 HA -0.06 0.07 0.56 -0.75 4.29 4.11 3hy2B1 GLU 65 HB2 -0.20 0.16 0.12 -0.04 2.09 2.13 3hy2B1 GLU 65 HB3 -0.24 -0.02 0.02 -0.04 1.99 1.70 3hy2B1 GLU 65 HG2 -0.08 0.01 0.03 -0.04 2.34 2.25 3hy2B1 GLU 65 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.23 3hy2B1 PHE 66 H 0.18 0.28 -0.23 -0.55 8.34 8.02 3hy2B1 PHE 66 HA 0.05 0.05 0.59 -0.75 4.62 4.55 3hy2B1 PHE 66 HB2 0.08 0.17 0.13 -0.04 3.15 3.48 3hy2B1 PHE 66 HB3 0.09 0.05 -0.14 -0.04 3.06 3.02 3hy2B1 PHE 66 HD2 0.09 0.09 -0.10 -0.04 7.28 7.32 3hy2B1 PHE 66 HE2 0.08 -0.03 -0.14 -0.04 7.38 7.24 3hy2B1 PHE 66 HZ 0.17 -0.07 -0.06 -0.04 7.32 7.33 3hy2B1 LYS 67 H 0.17 0.49 0.06 -0.55 8.42 8.58 3hy2B1 LYS 67 HA 0.11 0.09 0.51 -0.75 4.32 4.28 3hy2B1 LYS 67 HB2 0.10 0.08 0.17 -0.04 1.87 2.18 3hy2B1 LYS 67 HB3 0.07 0.03 0.20 -0.04 1.79 2.05 3hy2B1 LYS 67 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.41 3hy2B1 LYS 67 HG3 0.07 0.01 0.07 -0.04 1.46 1.57 3hy2B1 LYS 67 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 3hy2B1 LYS 67 HD3 0.04 -0.03 0.02 -0.04 1.68 1.68 3hy2B1 LYS 67 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 3hy2B1 LYS 67 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 3hy2B1 LYS 68 H 0.04 0.54 -0.18 -0.55 8.42 8.27 3hy2B1 LYS 68 HA 0.02 0.01 0.43 -0.75 4.32 4.04 3hy2B1 LYS 68 HB2 -0.02 0.14 0.12 -0.04 1.87 2.06 3hy2B1 LYS 68 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 3hy2B1 LYS 68 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 3hy2B1 LYS 68 HG3 0.01 0.15 0.09 -0.04 1.46 1.66 3hy2B1 LYS 68 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 3hy2B1 LYS 68 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 3hy2B1 LYS 68 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 3hy2B1 LYS 68 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3hy2B1 LEU 69 H 0.04 0.27 -0.63 -0.55 8.37 7.51 3hy2B1 LEU 69 HA 0.00 0.12 0.74 -0.75 4.35 4.46 3hy2B1 LEU 69 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 3hy2B1 LEU 69 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 3hy2B1 LEU 69 HG -0.06 0.11 -0.04 -0.04 1.64 1.61 3hy2B1 LEU 69 HD13 -0.11 -0.05 -0.01 -0.04 0.93 0.72 3hy2B1 LEU 69 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3hy2B1 ASN 70 H 0.06 0.50 -0.32 -0.55 8.53 8.22 3hy2B1 ASN 70 HA 0.09 0.04 0.36 -0.75 4.76 4.50 3hy2B1 ASN 70 HB2 0.06 -0.02 -0.02 -0.04 2.88 2.87 3hy2B1 ASN 70 HB3 0.09 0.07 0.04 -0.04 2.79 2.94 3hy2B1 ASN 70 HD21 0.09 0.35 0.29 -0.04 7.03 7.72 3hy2B1 ASN 70 HD22 0.12 -0.09 0.18 -0.04 7.74 7.90 3hy2B1 SER 71 H 0.15 0.48 -0.12 -0.55 8.46 8.43 3hy2B1 SER 71 HA 0.20 0.33 0.99 -0.75 4.49 5.25 3hy2B1 SER 71 HB2 0.27 -0.08 -0.20 -0.04 3.95 3.90 3hy2B1 SER 71 HB3 0.24 0.05 -0.16 -0.04 3.93 4.01 3hy2B1 GLN 72 H 0.09 0.77 0.24 -0.55 8.47 9.02 3hy2B1 GLN 72 HA 0.02 0.10 0.81 -0.75 4.36 4.55 3hy2B1 GLN 72 HB2 0.03 0.03 -0.03 -0.04 2.15 2.14 3hy2B1 GLN 72 HB3 -0.14 0.05 0.13 -0.04 2.02 2.01 3hy2B1 GLN 72 HG2 -1.03 -0.04 -0.11 -0.04 2.40 1.18 3hy2B1 GLN 72 HG3 -0.34 -0.01 -0.47 -0.04 2.39 1.54 3hy2B1 GLN 72 HE21 0.00 -0.03 0.13 -0.04 6.97 7.03 3hy2B1 GLN 72 HE22 -0.11 0.36 0.05 -0.04 7.69 7.95 3hy2B1 VAL 73 H -0.05 0.20 0.14 -0.55 8.24 7.98 3hy2B1 VAL 73 HA -0.11 0.21 0.95 -0.75 4.13 4.43 3hy2B1 VAL 73 HB -0.08 0.01 0.09 -0.04 2.12 2.09 3hy2B1 VAL 73 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 3hy2B1 VAL 73 HG23 -0.68 0.00 -0.09 -0.04 0.95 0.15 3hy2B1 ILE 74 H -0.05 0.79 0.35 -0.55 8.25 8.80 3hy2B1 ILE 74 HA -0.11 0.24 0.82 -0.75 4.18 4.38 3hy2B1 ILE 74 HB 0.08 -0.06 0.05 -0.04 1.89 1.92 3hy2B1 ILE 74 HG12 -0.23 0.06 -0.13 -0.04 1.49 1.15 3hy2B1 ILE 74 HG13 -0.26 -0.04 -0.63 -0.04 1.21 0.24 3hy2B1 ILE 74 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 3hy2B1 ILE 74 HD13 -0.50 -0.02 -0.16 -0.04 0.88 0.16 3hy2B1 GLY 75 H -0.28 0.54 0.25 -0.55 8.43 8.39 3hy2B1 GLY 75 HA2 -1.62 0.29 0.99 -0.51 4.01 3.15 3hy2B1 GLY 75 HA3 -0.87 -0.04 0.33 -0.51 4.01 2.92 3hy2B1 ALA 76 H -0.58 0.40 0.34 -0.55 8.40 8.03 3hy2B1 ALA 76 HA -0.24 0.24 0.79 -0.75 4.34 4.38 3hy2B1 ALA 76 HB3 -0.66 -0.01 -0.17 -0.04 1.41 0.53 3hy2B1 SER 77 H -0.11 0.56 0.29 -0.55 8.46 8.66 3hy2B1 SER 77 HA -0.26 0.19 0.45 -0.75 4.49 4.12 3hy2B1 SER 77 HB2 -0.44 0.23 0.07 -0.04 3.95 3.77 3hy2B1 SER 77 HB3 -1.64 0.02 -0.13 -0.04 3.93 2.13 3hy2B1 VAL 78 H -0.10 0.33 0.24 -0.55 8.24 8.16 3hy2B1 VAL 78 HA -0.03 0.03 0.44 -0.75 4.13 3.82 3hy2B1 VAL 78 HB -0.04 0.06 0.18 -0.04 2.12 2.29 3hy2B1 VAL 78 HG13 -0.04 0.02 0.08 -0.04 0.97 0.99 3hy2B1 VAL 78 HG23 -0.06 0.09 0.12 -0.04 0.95 1.06 3hy2B1 ASP 79 H -0.02 0.00 -0.32 -0.55 8.40 7.51 3hy2B1 ASP 79 HA -0.07 0.13 0.43 -0.75 4.63 4.37 3hy2B1 ASP 79 HB2 0.09 0.02 -0.02 -0.04 2.71 2.76 3hy2B1 ASP 79 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.68 3hy2B1 SER 80 H -0.11 0.11 0.20 -0.55 8.46 8.11 3hy2B1 SER 80 HA -0.18 0.14 0.53 -0.75 4.49 4.22 3hy2B1 SER 80 HB2 -0.18 -0.01 0.18 -0.04 3.95 3.90 3hy2B1 SER 80 HB3 -0.07 0.15 0.19 -0.04 3.93 4.15 3hy2B1 HIS 81 H -0.27 0.18 0.19 -0.55 8.41 7.96 3hy2B1 HIS 81 HA -0.29 0.16 0.53 -0.75 4.63 4.27 3hy2B1 HIS 81 HB2 -0.30 0.07 -0.14 -0.04 3.26 2.85 3hy2B1 HIS 81 HB3 -0.28 0.15 0.00 -0.04 3.20 3.02 3hy2B1 HIS 81 HD2 -0.38 0.01 0.14 -0.04 6.97 6.70 3hy2B1 HIS 81 HE1 -1.42 0.05 -0.01 -0.04 7.75 6.33 3hy2B1 PHE 82 H -1.05 0.07 -0.11 -0.55 8.34 6.69 3hy2B1 PHE 82 HA 0.06 0.14 0.50 -0.75 4.62 4.57 3hy2B1 PHE 82 HB2 -0.21 -0.08 0.06 -0.04 3.15 2.88 3hy2B1 PHE 82 HB3 -0.06 0.09 -0.02 -0.04 3.06 3.03 3hy2B1 PHE 82 HD2 -0.14 0.00 0.04 -0.04 7.28 7.15 3hy2B1 PHE 82 HE2 -0.02 0.03 0.01 -0.04 7.38 7.37 3hy2B1 PHE 82 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 3hy2B1 GLU 83 H 0.03 0.01 -0.25 -0.55 8.60 7.84 3hy2B1 GLU 83 HA 0.22 0.09 0.46 -0.75 4.29 4.31 3hy2B1 GLU 83 HB2 0.04 -0.05 0.10 -0.04 2.09 2.14 3hy2B1 GLU 83 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 3hy2B1 GLU 83 HG2 0.22 -0.02 -0.14 -0.04 2.34 2.36 3hy2B1 GLU 83 HG3 0.25 0.04 0.01 -0.04 2.34 2.60 3hy2B1 HIS 84 H 0.01 0.51 -0.15 -0.55 8.41 8.23 3hy2B1 HIS 84 HA 0.30 -0.02 0.35 -0.75 4.63 4.50 3hy2B1 HIS 84 HB2 0.18 0.08 0.11 -0.04 3.26 3.60 3hy2B1 HIS 84 HB3 0.20 0.01 -0.02 -0.04 3.20 3.34 3hy2B1 HIS 84 HD2 0.08 0.19 -0.32 -0.04 6.97 6.88 3hy2B1 HIS 84 HE1 -0.00 -0.21 -0.12 -0.04 7.75 7.38 3hy2B1 LEU 85 H 0.33 0.47 -0.27 -0.55 8.37 8.36 3hy2B1 LEU 85 HA 0.22 0.04 0.43 -0.75 4.35 4.29 3hy2B1 LEU 85 HB2 0.38 -0.01 0.08 -0.04 1.64 2.06 3hy2B1 LEU 85 HB3 0.39 0.05 0.15 -0.04 1.64 2.19 3hy2B1 LEU 85 HG 0.16 -0.01 -0.16 -0.04 1.64 1.58 3hy2B1 LEU 85 HD13 0.05 -0.00 0.05 -0.04 0.93 0.99 3hy2B1 LEU 85 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3hy2B1 GLU 86 H 0.30 0.46 -0.06 -0.55 8.60 8.76 3hy2B1 GLU 86 HA 0.24 0.03 0.42 -0.75 4.29 4.22 3hy2B1 GLU 86 HB2 0.49 0.11 0.11 -0.04 2.09 2.76 3hy2B1 GLU 86 HB3 0.37 -0.01 -0.06 -0.04 1.99 2.26 3hy2B1 GLU 86 HG2 0.16 -0.02 0.02 -0.04 2.34 2.46 3hy2B1 GLU 86 HG3 0.22 0.22 0.07 -0.04 2.34 2.81 3hy2B1 TRP 87 H 0.42 0.44 -0.31 -0.55 7.97 7.97 3hy2B1 TRP 87 HA -0.37 0.05 0.48 -0.75 4.62 4.03 3hy2B1 TRP 87 HB2 -0.35 0.07 0.12 -0.04 3.23 3.02 3hy2B1 TRP 87 HB3 -0.16 0.11 0.10 -0.04 3.23 3.25 3hy2B1 TRP 87 HD1 -1.00 0.05 0.10 -0.04 7.22 6.33 3hy2B1 TRP 87 HE1 -0.33 0.51 0.18 -0.04 10.20 10.53 3hy2B1 TRP 87 HE3 -0.09 0.05 -0.01 -0.04 7.59 7.49 3hy2B1 TRP 87 HZ2 -0.13 0.18 0.07 -0.04 7.44 7.52 3hy2B1 TRP 87 HZ3 -0.38 -0.01 -0.09 -0.04 7.13 6.61 3hy2B1 TRP 87 HH2 -0.21 0.01 0.01 -0.04 7.19 6.96 3hy2B1 VAL 88 H 0.19 0.55 0.03 -0.55 8.24 8.46 3hy2B1 VAL 88 HA -0.11 0.11 0.52 -0.75 4.13 3.90 3hy2B1 VAL 88 HB 0.10 0.10 0.18 -0.04 2.12 2.46 3hy2B1 VAL 88 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 3hy2B1 VAL 88 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 3hy2B1 ASN 89 H 0.13 0.47 -0.35 -0.55 8.53 8.23 3hy2B1 ASN 89 HA 0.04 0.04 0.39 -0.75 4.76 4.47 3hy2B1 ASN 89 HB2 0.13 0.08 0.08 -0.04 2.88 3.13 3hy2B1 ASN 89 HB3 0.08 -0.09 0.17 -0.04 2.79 2.91 3hy2B1 ASN 89 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.96 3hy2B1 ASN 89 HD22 0.11 -0.05 -0.10 -0.04 7.74 7.66 3hy2B1 THR 90 H 0.07 0.35 -0.65 -0.55 8.28 7.50 3hy2B1 THR 90 HA 0.12 0.13 0.85 -0.75 4.39 4.74 3hy2B1 THR 90 HB 0.18 -0.04 0.18 -0.04 4.32 4.59 3hy2B1 THR 90 HG23 0.24 0.02 -0.11 -0.04 1.22 1.32 3hy2B1 PRO 91 HA -0.01 0.09 0.40 -0.51 4.44 4.42 3hy2B1 PRO 91 HB2 0.03 -0.14 -0.02 -0.04 2.28 2.12 3hy2B1 PRO 91 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3hy2B1 PRO 91 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 3hy2B1 PRO 91 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 3hy2B1 PRO 91 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 3hy2B1 PRO 91 HD3 0.06 0.31 0.21 -0.04 3.65 4.19 3hy2B1 LYS 92 H -0.03 0.19 0.10 -0.55 8.42 8.12 3hy2B1 LYS 92 HA -0.06 0.34 0.42 -0.75 4.32 4.26 3hy2B1 LYS 92 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.79 3hy2B1 LYS 92 HB3 -0.05 -0.00 0.00 -0.04 1.79 1.70 3hy2B1 LYS 92 HG2 -0.13 0.27 -0.18 -0.04 1.46 1.38 3hy2B1 LYS 92 HG3 -0.08 -0.05 -0.07 -0.04 1.46 1.22 3hy2B1 LYS 92 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.51 3hy2B1 LYS 92 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.51 3hy2B1 LYS 92 HE2 -0.09 0.12 0.02 -0.04 2.99 3.00 3hy2B1 LYS 92 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 3hy2B1 LYS 93 H 0.00 0.08 -0.17 -0.55 8.42 7.77 3hy2B1 LYS 93 HA 0.02 0.11 0.45 -0.75 4.32 4.14 3hy2B1 LYS 93 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 3hy2B1 LYS 93 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 3hy2B1 LYS 93 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.30 3hy2B1 LYS 93 HG3 0.03 0.08 -0.27 -0.04 1.46 1.25 3hy2B1 LYS 93 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 3hy2B1 LYS 93 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3hy2B1 LYS 93 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3hy2B1 LYS 93 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3hy2B1 GLN 94 H 0.04 0.19 -0.65 -0.55 8.47 7.50 3hy2B1 GLN 94 HA 0.06 0.19 0.79 -0.75 4.36 4.66 3hy2B1 GLN 94 HB2 0.08 0.06 0.03 -0.04 2.15 2.27 3hy2B1 GLN 94 HB3 0.10 0.02 0.14 -0.04 2.02 2.24 3hy2B1 GLN 94 HG2 0.06 0.03 -0.00 -0.04 2.40 2.44 3hy2B1 GLN 94 HG3 0.05 -0.09 -0.23 -0.04 2.39 2.08 3hy2B1 GLN 94 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 3hy2B1 GLN 94 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.60 3hy2B1 GLY 95 H 0.05 0.39 -0.41 -0.55 8.43 7.92 3hy2B1 GLY 95 HA2 0.07 -0.02 0.26 -0.51 4.01 3.81 3hy2B1 GLY 95 HA3 0.12 0.07 0.34 -0.51 4.01 4.03 3hy2B1 GLY 96 H 0.02 0.21 -0.18 -0.55 8.43 7.94 3hy2B1 GLY 96 HA2 -0.09 0.03 0.52 -0.51 4.01 3.96 3hy2B1 GLY 96 HA3 -0.05 0.22 -0.01 -0.51 4.01 3.66 3hy2B1 LEU 97 H -0.71 0.49 0.17 -0.55 8.37 7.78 3hy2B1 LEU 97 HA -0.61 0.01 0.62 -0.75 4.35 3.62 3hy2B1 LEU 97 HB2 -0.59 0.05 -0.13 -0.04 1.64 0.94 3hy2B1 LEU 97 HB3 -0.43 0.11 -0.09 -0.04 1.64 1.18 3hy2B1 LEU 97 HG -2.67 -0.05 -0.06 -0.04 1.64 -1.19 3hy2B1 LEU 97 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 3hy2B1 LEU 97 HD23 -0.75 -0.02 -0.03 -0.04 0.89 0.05 3hy2B1 GLY 98 H -0.19 0.30 0.07 -0.55 8.43 8.07 3hy2B1 GLY 98 HA2 -0.07 0.05 0.32 -0.51 4.01 3.80 3hy2B1 GLY 98 HA3 -0.10 -0.01 0.62 -0.51 4.01 4.01 3hy2B1 PRO 99 HA -0.04 0.06 0.47 -0.51 4.44 4.42 3hy2B1 PRO 99 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 3hy2B1 PRO 99 HB3 -0.02 0.05 0.07 -0.04 2.02 2.09 3hy2B1 PRO 99 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.03 3hy2B1 PRO 99 HG3 -0.02 0.04 0.04 -0.04 2.03 2.06 3hy2B1 PRO 99 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 3hy2B1 PRO 99 HD3 -0.04 0.04 0.21 -0.04 3.65 3.82 3hy2B1 MET 100 H -0.02 0.20 0.21 -0.55 8.47 8.31 3hy2B1 MET 100 HA -0.04 0.14 0.72 -0.75 4.52 4.58 3hy2B1 MET 100 HB2 -0.02 0.03 0.08 -0.04 2.15 2.19 3hy2B1 MET 100 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.93 3hy2B1 MET 100 HG2 -0.11 0.23 -0.20 -0.04 2.63 2.51 3hy2B1 MET 100 HG3 -0.08 -0.04 -0.06 -0.04 2.56 2.34 3hy2B1 MET 100 HE3 -0.15 0.04 -0.19 -0.04 2.10 1.76 3hy2B1 ASN 101 H 0.00 0.14 0.19 -0.55 8.53 8.31 3hy2B1 ASN 101 HA 0.01 0.15 0.76 -0.75 4.76 4.93 3hy2B1 ASN 101 HB2 0.03 0.12 0.21 -0.04 2.88 3.19 3hy2B1 ASN 101 HB3 0.04 -0.05 0.20 -0.04 2.79 2.94 3hy2B1 ASN 101 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.92 3hy2B1 ASN 101 HD22 0.02 0.46 0.07 -0.04 7.74 8.25 3hy2B1 ILE 102 H 0.01 0.08 -0.13 -0.55 8.25 7.65 3hy2B1 ILE 102 HA 0.01 0.26 0.95 -0.75 4.18 4.65 3hy2B1 ILE 102 HB -0.00 0.23 -0.02 -0.04 1.89 2.06 3hy2B1 ILE 102 HG12 0.03 -0.13 -0.03 -0.04 1.49 1.32 3hy2B1 ILE 102 HG13 -0.00 0.03 -0.25 -0.04 1.21 0.94 3hy2B1 ILE 102 HG23 0.05 -0.04 -0.21 -0.04 0.93 0.69 3hy2B1 ILE 102 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.78 3hy2B1 PRO 103 HA 0.03 0.33 0.70 -0.51 4.44 4.99 3hy2B1 PRO 103 HB2 0.03 -0.04 -0.12 -0.04 2.28 2.10 3hy2B1 PRO 103 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 3hy2B1 PRO 103 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 3hy2B1 PRO 103 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 3hy2B1 PRO 103 HD2 -0.04 0.40 0.40 -0.04 3.68 4.39 3hy2B1 PRO 103 HD3 0.01 0.15 0.28 -0.04 3.65 4.04 3hy2B1 LEU 104 H 0.05 0.53 0.24 -0.55 8.37 8.64 3hy2B1 LEU 104 HA -0.10 0.22 0.88 -0.75 4.35 4.59 3hy2B1 LEU 104 HB2 0.01 -0.05 0.15 -0.04 1.64 1.71 3hy2B1 LEU 104 HB3 -0.35 -0.02 -0.06 -0.04 1.64 1.17 3hy2B1 LEU 104 HG -0.05 0.11 -0.35 -0.04 1.64 1.31 3hy2B1 LEU 104 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 3hy2B1 LEU 104 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3hy2B1 VAL 105 H -0.07 0.84 0.27 -0.55 8.24 8.73 3hy2B1 VAL 105 HA 0.05 0.05 0.60 -0.75 4.13 4.08 3hy2B1 VAL 105 HB -0.13 0.13 0.08 -0.04 2.12 2.15 3hy2B1 VAL 105 HG13 -0.26 -0.04 -0.34 -0.04 0.97 0.29 3hy2B1 VAL 105 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71 3hy2B1 SER 106 H 0.02 0.51 0.30 -0.55 8.46 8.75 3hy2B1 SER 106 HA 0.04 0.28 0.88 -0.75 4.49 4.93 3hy2B1 SER 106 HB2 -0.15 -0.06 0.01 -0.04 3.95 3.70 3hy2B1 SER 106 HB3 -0.03 0.02 0.31 -0.04 3.93 4.18 3hy2B1 ASP 107 H -0.03 0.59 0.24 -0.55 8.40 8.65 3hy2B1 ASP 107 HA -0.03 0.12 0.86 -0.75 4.63 4.83 3hy2B1 ASP 107 HB2 -0.04 0.07 -0.21 -0.04 2.71 2.49 3hy2B1 ASP 107 HB3 -0.00 0.11 -0.15 -0.04 2.70 2.62 3hy2B1 PRO 108 HA -0.03 0.40 0.35 -0.51 4.44 4.65 3hy2B1 PRO 108 HB2 -0.02 0.05 0.05 -0.04 2.28 2.31 3hy2B1 PRO 108 HB3 -0.04 0.01 0.05 -0.04 2.02 1.99 3hy2B1 PRO 108 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 3hy2B1 PRO 108 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.00 3hy2B1 PRO 108 HD2 -0.02 0.13 0.01 -0.04 3.68 3.75 3hy2B1 PRO 108 HD3 -0.04 0.07 -0.28 -0.04 3.65 3.35 3hy2B1 LYS 109 H -0.01 0.07 -0.16 -0.55 8.42 7.77 3hy2B1 LYS 109 HA -0.01 0.23 0.68 -0.75 4.32 4.46 3hy2B1 LYS 109 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 3hy2B1 LYS 109 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 3hy2B1 LYS 109 HG2 0.00 0.08 0.05 -0.04 1.46 1.54 3hy2B1 LYS 109 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 3hy2B1 LYS 109 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 3hy2B1 LYS 109 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 3hy2B1 LYS 109 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3hy2B1 LYS 109 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 3hy2B1 ARG 110 H -0.00 0.53 -0.34 -0.55 8.46 8.09 3hy2B1 ARG 110 HA 0.01 0.04 0.27 -0.75 4.34 3.91 3hy2B1 ARG 110 HB2 -0.01 0.23 -0.14 -0.04 1.90 1.95 3hy2B1 ARG 110 HB3 -0.01 -0.11 0.12 -0.04 1.80 1.76 3hy2B1 ARG 110 HG2 -0.03 -0.01 -0.07 -0.04 1.67 1.52 3hy2B1 ARG 110 HG3 -0.03 -0.07 -0.03 -0.04 1.67 1.50 3hy2B1 ARG 110 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.13 3hy2B1 ARG 110 HD3 -0.02 0.01 -0.15 -0.04 3.22 3.01 3hy2B1 THR 111 H 0.02 0.03 -0.60 -0.55 8.28 7.18 3hy2B1 THR 111 HA 0.03 0.16 0.37 -0.75 4.39 4.20 3hy2B1 THR 111 HB 0.04 0.04 -0.00 -0.04 4.32 4.36 3hy2B1 THR 111 HG23 0.02 0.06 -0.03 -0.04 1.22 1.22 3hy2B1 ILE 112 H 0.08 0.05 -0.17 -0.55 8.25 7.65 3hy2B1 ILE 112 HA 0.23 0.18 0.47 -0.75 4.18 4.31 3hy2B1 ILE 112 HB 0.12 -0.05 -0.06 -0.04 1.89 1.87 3hy2B1 ILE 112 HG12 0.11 0.07 -0.06 -0.04 1.49 1.57 3hy2B1 ILE 112 HG13 0.04 -0.13 -0.01 -0.04 1.21 1.08 3hy2B1 ILE 112 HG23 0.16 0.04 -0.23 -0.04 0.93 0.86 3hy2B1 ILE 112 HD13 -0.34 0.03 -0.14 -0.04 0.88 0.40 3hy2B1 ALA 113 H 0.14 0.06 -0.28 -0.55 8.40 7.78 3hy2B1 ALA 113 HA -0.38 0.10 0.22 -0.75 4.34 3.52 3hy2B1 ALA 113 HB3 -0.09 0.04 -0.16 -0.04 1.41 1.16 3hy2B1 GLN 114 H 0.02 0.44 -0.32 -0.55 8.47 8.07 3hy2B1 GLN 114 HA -0.00 0.00 0.44 -0.75 4.36 4.05 3hy2B1 GLN 114 HB2 0.02 0.06 0.14 -0.04 2.15 2.34 3hy2B1 GLN 114 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 3hy2B1 GLN 114 HG2 -0.00 -0.05 0.00 -0.04 2.40 2.31 3hy2B1 GLN 114 HG3 -0.00 0.18 0.06 -0.04 2.39 2.58 3hy2B1 GLN 114 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 3hy2B1 GLN 114 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.57 3hy2B1 ASP 115 H 0.07 0.58 -0.11 -0.55 8.40 8.39 3hy2B1 ASP 115 HA -0.03 -0.04 0.46 -0.75 4.63 4.27 3hy2B1 ASP 115 HB2 0.16 0.11 0.24 -0.04 2.71 3.18 3hy2B1 ASP 115 HB3 -0.06 -0.00 -0.06 -0.04 2.70 2.54 3hy2B1 TYR 116 H 0.16 0.39 -0.41 -0.55 8.29 7.88 3hy2B1 TYR 116 HA -0.17 0.08 0.61 -0.75 4.56 4.34 3hy2B1 TYR 116 HB2 -0.10 0.01 -0.04 -0.04 3.06 2.89 3hy2B1 TYR 116 HB3 -0.54 -0.02 0.02 -0.04 2.98 2.40 3hy2B1 TYR 116 HD2 -0.81 0.07 -0.08 -0.04 7.15 6.29 3hy2B1 TYR 116 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 3hy2B1 GLY 117 H 0.00 0.31 -0.57 -0.55 8.43 7.62 3hy2B1 GLY 117 HA2 0.02 -0.02 0.12 -0.51 4.01 3.61 3hy2B1 GLY 117 HA3 0.04 0.29 0.22 -0.51 4.01 4.06 3hy2B1 VAL 118 H -0.07 0.50 -0.18 -0.55 8.24 7.94 3hy2B1 VAL 118 HA 0.13 0.28 0.85 -0.75 4.13 4.64 3hy2B1 VAL 118 HB -0.04 -0.15 0.12 -0.04 2.12 2.01 3hy2B1 VAL 118 HG13 0.21 0.07 -0.18 -0.04 0.97 1.03 3hy2B1 VAL 118 HG23 -0.89 -0.02 -0.14 -0.04 0.95 -0.13 3hy2B1 LEU 119 H -0.00 0.20 -0.27 -0.55 8.37 7.75 3hy2B1 LEU 119 HA -0.09 0.09 0.49 -0.75 4.35 4.09 3hy2B1 LEU 119 HB2 -0.03 -0.03 -0.26 -0.04 1.64 1.28 3hy2B1 LEU 119 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 3hy2B1 LEU 119 HG -0.03 0.01 -0.13 -0.04 1.64 1.46 3hy2B1 LEU 119 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 3hy2B1 LEU 119 HD23 -0.07 0.03 -0.29 -0.04 0.89 0.52 3hy2B1 LYS 120 H -0.23 0.77 0.28 -0.55 8.42 8.68 3hy2B1 LYS 120 HA -0.05 0.11 0.71 -0.75 4.32 4.33 3hy2B1 LYS 120 HB2 -1.11 0.07 0.02 -0.04 1.87 0.81 3hy2B1 LYS 120 HB3 -0.36 -0.07 0.17 -0.04 1.79 1.50 3hy2B1 LYS 120 HG2 -0.15 -0.15 -0.02 -0.04 1.46 1.10 3hy2B1 LYS 120 HG3 -0.16 0.06 0.04 -0.04 1.46 1.36 3hy2B1 LYS 120 HD2 -0.80 0.03 -0.02 -0.04 1.69 0.86 3hy2B1 LYS 120 HD3 -0.28 -0.01 -0.01 -0.04 1.68 1.34 3hy2B1 LYS 120 HE2 0.12 0.03 0.01 -0.04 2.99 3.10 3hy2B1 LYS 120 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3hy2B1 ALA 121 H 0.00 0.28 0.00 -0.55 8.40 8.14 3hy2B1 ALA 121 HA -0.03 0.07 0.03 -0.75 4.34 3.65 3hy2B1 ALA 121 HB3 0.00 0.04 0.03 -0.04 1.41 1.43 3hy2B1 ASP 122 H -0.02 0.05 -0.12 -0.55 8.40 7.77 3hy2B1 ASP 122 HA -0.01 0.11 0.48 -0.75 4.63 4.45 3hy2B1 ASP 122 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 3hy2B1 ASP 122 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 3hy2B1 GLU 123 H -0.07 0.10 -0.21 -0.55 8.60 7.88 3hy2B1 GLU 123 HA -0.04 0.15 0.46 -0.75 4.29 4.10 3hy2B1 GLU 123 HB2 -0.11 -0.00 0.03 -0.04 2.09 1.97 3hy2B1 GLU 123 HB3 -0.06 0.02 0.07 -0.04 1.99 1.98 3hy2B1 GLU 123 HG2 -0.04 0.02 -0.11 -0.04 2.34 2.17 3hy2B1 GLU 123 HG3 -0.07 -0.06 -0.02 -0.04 2.34 2.15 3hy2B1 GLY 124 H -0.06 0.19 -0.30 -0.55 8.43 7.72 3hy2B1 GLY 124 HA2 -0.05 -0.01 0.23 -0.51 4.01 3.67 3hy2B1 GLY 124 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 3hy2B1 ILE 125 H -0.12 0.20 -0.08 -0.55 8.25 7.70 3hy2B1 ILE 125 HA -0.08 0.15 0.85 -0.75 4.18 4.34 3hy2B1 ILE 125 HB -0.09 0.04 0.18 -0.04 1.89 1.98 3hy2B1 ILE 125 HG12 -0.15 -0.12 -0.08 -0.04 1.49 1.10 3hy2B1 ILE 125 HG13 -0.21 0.08 -0.31 -0.04 1.21 0.73 3hy2B1 ILE 125 HG23 -0.06 0.05 -0.17 -0.04 0.93 0.71 3hy2B1 ILE 125 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 3hy2B1 SER 126 H -0.09 0.20 0.21 -0.55 8.46 8.24 3hy2B1 SER 126 HA -0.16 0.17 0.72 -0.75 4.49 4.48 3hy2B1 SER 126 HB2 -0.27 0.08 0.02 -0.04 3.95 3.74 3hy2B1 SER 126 HB3 -0.08 -0.15 -0.01 -0.04 3.93 3.64 3hy2B1 PHE 127 H 0.02 0.69 0.27 -0.55 8.34 8.77 3hy2B1 PHE 127 HA 0.01 0.04 0.64 -0.75 4.62 4.55 3hy2B1 PHE 127 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 3hy2B1 PHE 127 HB3 0.00 0.11 -0.02 -0.04 3.06 3.11 3hy2B1 PHE 127 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 3hy2B1 PHE 127 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 3hy2B1 PHE 127 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.24 3hy2B1 ARG 128 H 0.25 0.34 0.06 -0.55 8.46 8.56 3hy2B1 ARG 128 HA 0.19 0.26 0.61 -0.75 4.34 4.65 3hy2B1 ARG 128 HB2 0.12 0.08 0.21 -0.04 1.90 2.27 3hy2B1 ARG 128 HB3 0.11 -0.06 0.13 -0.04 1.80 1.95 3hy2B1 ARG 128 HG2 0.18 -0.01 0.04 -0.04 1.67 1.84 3hy2B1 ARG 128 HG3 0.16 -0.05 0.00 -0.04 1.67 1.74 3hy2B1 ARG 128 HD2 0.10 0.31 -0.06 -0.04 3.22 3.53 3hy2B1 ARG 128 HD3 0.11 -0.17 -0.02 -0.04 3.22 3.10 3hy2B1 GLY 129 H 0.18 0.36 -0.01 -0.55 8.43 8.42 3hy2B1 GLY 129 HA2 -0.06 0.31 1.00 -0.51 4.01 4.75 3hy2B1 GLY 129 HA3 0.12 0.00 0.29 -0.51 4.01 3.91 3hy2B1 LEU 130 H -0.40 0.80 0.45 -0.55 8.37 8.67 3hy2B1 LEU 130 HA 0.04 0.23 0.92 -0.75 4.35 4.79 3hy2B1 LEU 130 HB2 -0.02 0.00 -0.14 -0.04 1.64 1.44 3hy2B1 LEU 130 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.53 3hy2B1 LEU 130 HG 0.01 0.06 -0.14 -0.04 1.64 1.53 3hy2B1 LEU 130 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.62 3hy2B1 LEU 130 HD23 0.06 -0.01 -0.37 -0.04 0.89 0.52 3hy2B1 PHE 131 H 0.21 0.62 0.29 -0.55 8.34 8.90 3hy2B1 PHE 131 HA 0.15 0.32 1.05 -0.75 4.62 5.39 3hy2B1 PHE 131 HB2 0.27 -0.03 0.09 -0.04 3.15 3.44 3hy2B1 PHE 131 HB3 0.28 0.01 0.02 -0.04 3.06 3.33 3hy2B1 PHE 131 HD2 0.18 0.08 -0.09 -0.04 7.28 7.40 3hy2B1 PHE 131 HE2 0.21 -0.00 -0.11 -0.04 7.38 7.44 3hy2B1 PHE 131 HZ 0.13 0.15 -0.06 -0.04 7.32 7.49 3hy2B1 ILE 132 H 0.17 0.45 0.32 -0.55 8.25 8.65 3hy2B1 ILE 132 HA 0.18 0.35 1.17 -0.75 4.18 5.13 3hy2B1 ILE 132 HB 0.06 -0.09 0.12 -0.04 1.89 1.94 3hy2B1 ILE 132 HG12 0.22 0.05 -0.06 -0.04 1.49 1.66 3hy2B1 ILE 132 HG13 0.16 -0.06 -0.25 -0.04 1.21 1.01 3hy2B1 ILE 132 HG23 0.27 0.01 -0.15 -0.04 0.93 1.01 3hy2B1 ILE 132 HD13 0.29 -0.01 -0.10 -0.04 0.88 1.02 3hy2B1 ILE 133 H 0.08 0.77 0.37 -0.55 8.25 8.93 3hy2B1 ILE 133 HA -0.05 0.15 0.83 -0.75 4.18 4.35 3hy2B1 ILE 133 HB 0.01 0.00 0.12 -0.04 1.89 1.98 3hy2B1 ILE 133 HG12 0.13 0.01 -0.18 -0.04 1.49 1.40 3hy2B1 ILE 133 HG13 0.19 -0.12 -0.52 -0.04 1.21 0.72 3hy2B1 ILE 133 HG23 -0.05 0.05 -0.31 -0.04 0.93 0.58 3hy2B1 ILE 133 HD13 0.17 0.01 -0.13 -0.04 0.88 0.89 3hy2B1 ASP 134 H -0.26 0.62 0.25 -0.55 8.40 8.47 3hy2B1 ASP 134 HA -1.83 0.18 0.67 -0.75 4.63 2.90 3hy2B1 ASP 134 HB2 -0.48 -0.01 0.16 -0.04 2.71 2.34 3hy2B1 ASP 134 HB3 -0.38 0.08 0.07 -0.04 2.70 2.43 3hy2B1 ASP 135 H -0.37 0.18 0.06 -0.55 8.40 7.72 3hy2B1 ASP 135 HA -0.06 0.46 0.24 -0.75 4.63 4.51 3hy2B1 ASP 135 HB2 0.05 -0.02 -0.16 -0.04 2.71 2.53 3hy2B1 ASP 135 HB3 0.13 0.07 -0.24 -0.04 2.70 2.61 3hy2B1 LYS 136 H -0.11 -0.02 -0.41 -0.55 8.42 7.34 3hy2B1 LYS 136 HA -0.03 0.21 0.79 -0.75 4.32 4.53 3hy2B1 LYS 136 HB2 -0.04 -0.06 -0.00 -0.04 1.87 1.73 3hy2B1 LYS 136 HB3 -0.03 0.05 0.10 -0.04 1.79 1.88 3hy2B1 LYS 136 HG2 -0.01 0.07 -0.12 -0.04 1.46 1.37 3hy2B1 LYS 136 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.28 3hy2B1 LYS 136 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3hy2B1 LYS 136 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3hy2B1 LYS 136 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3hy2B1 LYS 136 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3hy2B1 GLY 137 H -0.11 0.55 -0.29 -0.55 8.43 8.04 3hy2B1 GLY 137 HA2 -0.06 0.09 0.20 -0.51 4.01 3.73 3hy2B1 GLY 137 HA3 -0.05 0.14 0.57 -0.51 4.01 4.16 3hy2B1 ILE 138 H -0.09 -0.06 -0.21 -0.55 8.25 7.34 3hy2B1 ILE 138 HA -0.02 0.20 0.42 -0.75 4.18 4.03 3hy2B1 ILE 138 HB -0.06 -0.13 -0.03 -0.04 1.89 1.63 3hy2B1 ILE 138 HG12 -0.04 -0.06 -0.31 -0.04 1.49 1.04 3hy2B1 ILE 138 HG13 -0.04 0.03 -0.14 -0.04 1.21 1.03 3hy2B1 ILE 138 HG23 -0.03 0.05 -0.33 -0.04 0.93 0.57 3hy2B1 ILE 138 HD13 -0.03 0.04 -0.33 -0.04 0.88 0.52 3hy2B1 LEU 139 H 0.02 0.76 0.25 -0.55 8.37 8.85 3hy2B1 LEU 139 HA 0.04 0.07 0.69 -0.75 4.35 4.39 3hy2B1 LEU 139 HB2 0.08 0.03 0.06 -0.04 1.64 1.76 3hy2B1 LEU 139 HB3 0.08 0.12 0.01 -0.04 1.64 1.81 3hy2B1 LEU 139 HG 0.15 -0.10 -0.38 -0.04 1.64 1.27 3hy2B1 LEU 139 HD13 0.34 0.06 -0.04 -0.04 0.93 1.25 3hy2B1 LEU 139 HD23 0.18 -0.02 -0.39 -0.04 0.89 0.62 3hy2B1 ARG 140 H -0.06 0.70 0.50 -0.55 8.46 9.05 3hy2B1 ARG 140 HA -0.12 0.12 0.85 -0.75 4.34 4.44 3hy2B1 ARG 140 HB2 -0.68 0.03 -0.00 -0.04 1.90 1.21 3hy2B1 ARG 140 HB3 -1.22 -0.02 0.06 -0.04 1.80 0.58 3hy2B1 ARG 140 HG2 -0.22 0.10 -0.00 -0.04 1.67 1.51 3hy2B1 ARG 140 HG3 -0.25 -0.05 -0.06 -0.04 1.67 1.28 3hy2B1 ARG 140 HD2 -0.08 0.07 -0.47 -0.04 3.22 2.70 3hy2B1 ARG 140 HD3 -0.07 -0.07 -0.13 -0.04 3.22 2.90 3hy2B1 GLN 141 H 0.03 0.26 0.26 -0.55 8.47 8.48 3hy2B1 GLN 141 HA 0.13 0.16 0.87 -0.75 4.36 4.77 3hy2B1 GLN 141 HB2 0.09 0.00 -0.28 -0.04 2.15 1.93 3hy2B1 GLN 141 HB3 0.13 -0.11 0.00 -0.04 2.02 2.00 3hy2B1 GLN 141 HG2 0.28 0.07 0.06 -0.04 2.40 2.76 3hy2B1 GLN 141 HG3 0.37 -0.04 -0.07 -0.04 2.39 2.61 3hy2B1 GLN 141 HE21 0.05 0.03 -0.13 -0.04 6.97 6.89 3hy2B1 GLN 141 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 3hy2B1 ILE 142 H 0.09 0.23 0.17 -0.55 8.25 8.20 3hy2B1 ILE 142 HA -0.13 0.24 1.03 -0.75 4.18 4.57 3hy2B1 ILE 142 HB 0.08 -0.03 0.11 -0.04 1.89 2.00 3hy2B1 ILE 142 HG12 0.49 0.07 -0.08 -0.04 1.49 1.92 3hy2B1 ILE 142 HG13 0.22 -0.16 -0.38 -0.04 1.21 0.85 3hy2B1 ILE 142 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 3hy2B1 ILE 142 HD13 0.16 0.02 -0.10 -0.04 0.88 0.92 3hy2B1 THR 143 H -0.40 0.69 0.31 -0.55 8.28 8.32 3hy2B1 THR 143 HA -0.06 0.14 0.82 -0.75 4.39 4.54 3hy2B1 THR 143 HB -0.10 -0.01 0.16 -0.04 4.32 4.33 3hy2B1 THR 143 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 3hy2B1 VAL 144 H -0.07 0.23 0.07 -0.55 8.24 7.92 3hy2B1 VAL 144 HA -0.06 0.29 0.86 -0.75 4.13 4.47 3hy2B1 VAL 144 HB -0.09 -0.02 0.04 -0.04 2.12 2.00 3hy2B1 VAL 144 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.62 3hy2B1 VAL 144 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 3hy2B1 ASN 145 H 0.02 0.63 0.13 -0.55 8.53 8.76 3hy2B1 ASN 145 HA -0.02 0.10 0.97 -0.75 4.76 5.06 3hy2B1 ASN 145 HB2 0.06 0.01 0.14 -0.04 2.88 3.05 3hy2B1 ASN 145 HB3 0.04 0.09 0.09 -0.04 2.79 2.96 3hy2B1 ASN 145 HD21 0.03 -0.08 -0.24 -0.04 7.03 6.70 3hy2B1 ASN 145 HD22 0.04 0.39 -0.29 -0.04 7.74 7.83 3hy2B1 ASP 146 H -0.03 0.11 0.13 -0.55 8.40 8.07 3hy2B1 ASP 146 HA 0.14 0.05 0.61 -0.75 4.63 4.68 3hy2B1 ASP 146 HB2 -0.02 0.05 0.16 -0.04 2.71 2.85 3hy2B1 ASP 146 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 3hy2B1 LEU 147 H 0.23 0.08 0.16 -0.55 8.37 8.29 3hy2B1 LEU 147 HA 0.15 0.08 0.21 -0.75 4.35 4.03 3hy2B1 LEU 147 HB2 0.09 0.00 0.09 -0.04 1.64 1.78 3hy2B1 LEU 147 HB3 0.08 0.01 0.02 -0.04 1.64 1.70 3hy2B1 LEU 147 HG 0.17 -0.06 0.14 -0.04 1.64 1.85 3hy2B1 LEU 147 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 3hy2B1 LEU 147 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 3hy2B1 PRO 148 HA 0.06 0.12 0.58 -0.51 4.44 4.69 3hy2B1 PRO 148 HB2 0.04 0.02 0.01 -0.04 2.28 2.32 3hy2B1 PRO 148 HB3 0.05 0.00 0.08 -0.04 2.02 2.10 3hy2B1 PRO 148 HG2 0.05 0.06 -0.08 -0.04 2.03 2.01 3hy2B1 PRO 148 HG3 0.05 0.02 -0.00 -0.04 2.03 2.05 3hy2B1 PRO 148 HD2 0.08 -0.04 -0.45 -0.04 3.68 3.23 3hy2B1 PRO 148 HD3 0.08 0.05 0.04 -0.04 3.65 3.78 3hy2B1 VAL 149 H 0.06 0.44 -0.28 -0.55 8.24 7.91 3hy2B1 VAL 149 HA 0.04 0.11 0.97 -0.75 4.13 4.49 3hy2B1 VAL 149 HB 0.03 0.00 0.06 -0.04 2.12 2.17 3hy2B1 VAL 149 HG13 0.02 0.03 -0.08 -0.04 0.97 0.91 3hy2B1 VAL 149 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.75 3hy2B1 GLY 150 H 0.03 0.08 0.13 -0.55 8.43 8.13 3hy2B1 GLY 150 HA2 0.06 0.12 0.45 -0.51 4.01 4.12 3hy2B1 GLY 150 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 3hy2B1 ARG 151 H 0.06 0.08 0.13 -0.55 8.46 8.18 3hy2B1 ARG 151 HA 0.05 0.17 0.66 -0.75 4.34 4.46 3hy2B1 ARG 151 HB2 0.10 -0.02 -0.00 -0.04 1.90 1.94 3hy2B1 ARG 151 HB3 0.15 0.00 -0.07 -0.04 1.80 1.84 3hy2B1 ARG 151 HG2 0.04 0.00 -0.09 -0.04 1.67 1.58 3hy2B1 ARG 151 HG3 0.04 0.03 -0.24 -0.04 1.67 1.47 3hy2B1 ARG 151 HD2 -0.02 -0.02 -0.18 -0.04 3.22 2.96 3hy2B1 ARG 151 HD3 0.03 0.20 -0.21 -0.04 3.22 3.20 3hy2B1 SER 152 H 0.06 0.21 0.10 -0.55 8.46 8.28 3hy2B1 SER 152 HA -0.05 0.19 0.80 -0.75 4.49 4.67 3hy2B1 SER 152 HB2 -0.01 0.15 0.02 -0.04 3.95 4.07 3hy2B1 SER 152 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 3hy2B1 VAL 153 H -0.26 0.25 0.12 -0.55 8.24 7.80 3hy2B1 VAL 153 HA -0.35 0.14 0.52 -0.75 4.13 3.68 3hy2B1 VAL 153 HB -0.28 -0.03 0.07 -0.04 2.12 1.84 3hy2B1 VAL 153 HG13 -0.10 0.03 -0.16 -0.04 0.97 0.70 3hy2B1 VAL 153 HG23 -1.15 0.05 -0.17 -0.04 0.95 -0.36 3hy2B1 ASP 154 H -0.10 0.11 -0.05 -0.55 8.40 7.81 3hy2B1 ASP 154 HA -0.09 0.13 0.41 -0.75 4.63 4.32 3hy2B1 ASP 154 HB2 -0.05 -0.07 0.05 -0.04 2.71 2.60 3hy2B1 ASP 154 HB3 -0.05 0.08 -0.10 -0.04 2.70 2.59 3hy2B1 GLU 155 H -0.01 0.03 -0.24 -0.55 8.60 7.83 3hy2B1 GLU 155 HA 0.01 0.10 0.57 -0.75 4.29 4.21 3hy2B1 GLU 155 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 3hy2B1 GLU 155 HB3 0.04 0.03 0.08 -0.04 1.99 2.09 3hy2B1 GLU 155 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 3hy2B1 GLU 155 HG3 0.06 0.02 -0.27 -0.04 2.34 2.11 3hy2B1 THR 156 H 0.10 0.40 -0.26 -0.55 8.28 7.98 3hy2B1 THR 156 HA 0.19 0.03 0.37 -0.75 4.39 4.23 3hy2B1 THR 156 HB 0.46 0.09 0.10 -0.04 4.32 4.93 3hy2B1 THR 156 HG23 0.42 -0.01 -0.12 -0.04 1.22 1.48 3hy2B1 LEU 157 H 0.03 0.51 -0.15 -0.55 8.37 8.21 3hy2B1 LEU 157 HA -0.05 0.05 0.43 -0.75 4.35 4.02 3hy2B1 LEU 157 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 3hy2B1 LEU 157 HB3 -0.20 0.01 -0.02 -0.04 1.64 1.39 3hy2B1 LEU 157 HG -0.57 0.04 -0.03 -0.04 1.64 1.05 3hy2B1 LEU 157 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 3hy2B1 LEU 157 HD23 -0.97 -0.00 -0.17 -0.04 0.89 -0.29 3hy2B1 ARG 158 H -0.01 0.46 -0.20 -0.55 8.46 8.16 3hy2B1 ARG 158 HA -0.04 0.02 0.44 -0.75 4.34 4.01 3hy2B1 ARG 158 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 3hy2B1 ARG 158 HB3 -0.00 0.13 0.15 -0.04 1.80 2.04 3hy2B1 ARG 158 HG2 -0.05 -0.01 -0.24 -0.04 1.67 1.33 3hy2B1 ARG 158 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 3hy2B1 ARG 158 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.08 3hy2B1 ARG 158 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 3hy2B1 LEU 159 H 0.07 0.55 -0.14 -0.55 8.37 8.30 3hy2B1 LEU 159 HA -0.04 0.01 0.50 -0.75 4.35 4.07 3hy2B1 LEU 159 HB2 0.21 0.11 0.13 -0.04 1.64 2.05 3hy2B1 LEU 159 HB3 0.39 -0.04 -0.04 -0.04 1.64 1.90 3hy2B1 LEU 159 HG 0.07 0.09 0.04 -0.04 1.64 1.80 3hy2B1 LEU 159 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 3hy2B1 LEU 159 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3hy2B1 VAL 160 H 0.16 0.60 -0.07 -0.55 8.24 8.39 3hy2B1 VAL 160 HA 0.23 -0.02 0.37 -0.75 4.13 3.95 3hy2B1 VAL 160 HB 0.08 0.05 0.13 -0.04 2.12 2.34 3hy2B1 VAL 160 HG13 -0.11 -0.00 -0.11 -0.04 0.97 0.70 3hy2B1 VAL 160 HG23 0.32 0.04 -0.03 -0.04 0.95 1.24 3hy2B1 GLN 161 H 0.00 0.59 -0.11 -0.55 8.47 8.41 3hy2B1 GLN 161 HA -0.02 0.03 0.40 -0.75 4.36 4.01 3hy2B1 GLN 161 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 3hy2B1 GLN 161 HB3 0.00 -0.04 0.06 -0.04 2.02 1.99 3hy2B1 GLN 161 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 3hy2B1 GLN 161 HG3 -0.04 0.72 0.20 -0.04 2.39 3.23 3hy2B1 GLN 161 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 3hy2B1 GLN 161 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 3hy2B1 ALA 162 H -0.03 0.46 -0.22 -0.55 8.40 8.06 3hy2B1 ALA 162 HA -0.04 0.00 0.52 -0.75 4.34 4.07 3hy2B1 ALA 162 HB3 -0.21 0.01 0.11 -0.04 1.41 1.29 3hy2B1 PHE 163 H 0.03 0.63 -0.03 -0.55 8.34 8.43 3hy2B1 PHE 163 HA 0.13 0.03 0.58 -0.75 4.62 4.60 3hy2B1 PHE 163 HB2 0.11 0.13 0.16 -0.04 3.15 3.51 3hy2B1 PHE 163 HB3 0.29 -0.07 -0.01 -0.04 3.06 3.23 3hy2B1 PHE 163 HD2 0.14 0.04 -0.08 -0.04 7.28 7.34 3hy2B1 PHE 163 HE2 0.10 -0.03 -0.04 -0.04 7.38 7.37 3hy2B1 PHE 163 HZ 0.09 0.04 -0.01 -0.04 7.32 7.40 3hy2B1 GLN 164 H 0.04 0.62 -0.04 -0.55 8.47 8.54 3hy2B1 GLN 164 HA 0.08 -0.03 0.47 -0.75 4.36 4.12 3hy2B1 GLN 164 HB2 -0.05 0.10 0.15 -0.04 2.15 2.31 3hy2B1 GLN 164 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 3hy2B1 GLN 164 HG2 -0.44 -0.10 0.06 -0.04 2.40 1.88 3hy2B1 GLN 164 HG3 -0.66 0.16 0.10 -0.04 2.39 1.95 3hy2B1 GLN 164 HE21 -0.07 0.75 0.12 -0.04 6.97 7.72 3hy2B1 GLN 164 HE22 -0.42 -0.18 0.04 -0.04 7.69 7.09 3hy2B1 PHE 165 H 0.20 0.49 -0.21 -0.55 8.34 8.27 3hy2B1 PHE 165 HA 0.01 0.02 0.47 -0.75 4.62 4.36 3hy2B1 PHE 165 HB2 0.01 0.08 0.16 -0.04 3.15 3.36 3hy2B1 PHE 165 HB3 0.02 0.12 0.18 -0.04 3.06 3.34 3hy2B1 PHE 165 HD2 0.07 0.02 -0.14 -0.04 7.28 7.18 3hy2B1 PHE 165 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 3hy2B1 PHE 165 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.36 3hy2B1 THR 166 H 0.31 0.40 -0.11 -0.55 8.28 8.33 3hy2B1 THR 166 HA 0.26 0.04 0.53 -0.75 4.39 4.47 3hy2B1 THR 166 HB 0.20 0.10 0.14 -0.04 4.32 4.72 3hy2B1 THR 166 HG23 0.14 -0.01 -0.05 -0.04 1.22 1.26 3hy2B1 ASP 167 H 0.17 0.59 -0.06 -0.55 8.40 8.56 3hy2B1 ASP 167 HA 0.12 0.01 0.45 -0.75 4.63 4.45 3hy2B1 ASP 167 HB2 0.14 0.08 0.18 -0.04 2.71 3.07 3hy2B1 ASP 167 HB3 0.13 -0.05 -0.02 -0.04 2.70 2.72 3hy2B1 LYS 168 H -0.01 0.60 -0.16 -0.55 8.42 8.30 3hy2B1 LYS 168 HA -0.05 -0.00 0.41 -0.75 4.32 3.92 3hy2B1 LYS 168 HB2 -0.27 0.15 0.19 -0.04 1.87 1.90 3hy2B1 LYS 168 HB3 -0.24 -0.05 0.07 -0.04 1.79 1.52 3hy2B1 LYS 168 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.36 3hy2B1 LYS 168 HG3 -0.03 0.05 0.10 -0.04 1.46 1.54 3hy2B1 LYS 168 HD2 -0.11 0.03 -0.04 -0.04 1.69 1.52 3hy2B1 LYS 168 HD3 -0.12 -0.05 0.01 -0.04 1.68 1.48 3hy2B1 LYS 168 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 3hy2B1 LYS 168 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hy2B1 HIS 169 H -0.07 0.33 -0.30 -0.55 8.41 7.83 3hy2B1 HIS 169 HA -0.09 0.07 0.51 -0.75 4.63 4.37 3hy2B1 HIS 169 HB2 -0.06 0.08 0.14 -0.04 3.26 3.39 3hy2B1 HIS 169 HB3 -0.03 -0.06 0.11 -0.04 3.20 3.17 3hy2B1 HIS 169 HD2 -0.90 0.09 -0.06 -0.04 6.97 6.06 3hy2B1 HIS 169 HE1 -0.11 -0.04 0.00 -0.04 7.75 7.55 3hy2B1 GLY 170 H 0.04 0.43 -0.57 -0.55 8.43 7.79 3hy2B1 GLY 170 HA2 0.05 0.04 0.65 -0.51 4.01 4.25 3hy2B1 GLY 170 HA3 0.05 0.00 0.32 -0.51 4.01 3.87 3hy2B1 GLU 171 H -0.01 0.43 -0.24 -0.55 8.60 8.24 3hy2B1 GLU 171 HA 0.01 0.04 0.69 -0.75 4.29 4.27 3hy2B1 GLU 171 HB2 -0.04 0.11 0.27 -0.04 2.09 2.39 3hy2B1 GLU 171 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 3hy2B1 GLU 171 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 3hy2B1 GLU 171 HG3 -0.02 0.12 0.16 -0.04 2.34 2.55 3hy2B1 VAL 172 H 0.02 0.36 0.14 -0.55 8.24 8.20 3hy2B1 VAL 172 HA 0.01 0.15 0.87 -0.75 4.13 4.41 3hy2B1 VAL 172 HB 0.03 0.01 0.02 -0.04 2.12 2.13 3hy2B1 VAL 172 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.67 3hy2B1 VAL 172 HG23 0.03 0.02 -0.12 -0.04 0.95 0.83 3hy2B1 SER 173 H 0.02 0.23 0.16 -0.55 8.46 8.32 3hy2B1 SER 173 HA 0.02 0.16 0.71 -0.75 4.49 4.62 3hy2B1 SER 173 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 3hy2B1 SER 173 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 3hy2B1 PRO 174 HA 0.04 0.06 0.33 -0.51 4.44 4.36 3hy2B1 PRO 174 HB2 0.04 -0.08 0.03 -0.04 2.28 2.23 3hy2B1 PRO 174 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3hy2B1 PRO 174 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 3hy2B1 PRO 174 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3hy2B1 PRO 174 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 3hy2B1 PRO 174 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 3hy2B1 ALA 175 H 0.07 0.09 0.20 -0.55 8.40 8.21 3hy2B1 ALA 175 HA 0.07 0.15 0.33 -0.75 4.34 4.14 3hy2B1 ALA 175 HB3 0.17 0.01 0.15 -0.04 1.41 1.70 3hy2B1 GLY 176 H 0.08 0.03 -0.14 -0.55 8.43 7.85 3hy2B1 GLY 176 HA2 0.06 -0.03 0.24 -0.51 4.01 3.77 3hy2B1 GLY 176 HA3 0.08 0.14 0.53 -0.51 4.01 4.25 3hy2B1 TRP 177 H 0.23 0.11 -0.18 -0.55 7.97 7.58 3hy2B1 TRP 177 HA 0.00 0.13 0.62 -0.75 4.62 4.62 3hy2B1 TRP 177 HB2 0.00 0.13 -0.13 -0.04 3.23 3.19 3hy2B1 TRP 177 HB3 0.00 -0.05 -0.03 -0.04 3.23 3.11 3hy2B1 TRP 177 HD1 0.00 0.03 0.01 -0.04 7.22 7.22 3hy2B1 TRP 177 HE1 0.00 0.01 -0.06 -0.04 10.20 10.12 3hy2B1 TRP 177 HE3 0.00 -0.03 -0.14 -0.04 7.59 7.38 3hy2B1 TRP 177 HZ2 0.00 0.05 -0.04 -0.04 7.44 7.41 3hy2B1 TRP 177 HZ3 0.00 -0.01 -0.06 -0.04 7.13 7.02 3hy2B1 TRP 177 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.10 3hy2B1 LYS 178 H -0.59 0.21 0.04 -0.55 8.42 7.53 3hy2B1 LYS 178 HA -0.40 0.22 0.93 -0.75 4.32 4.31 3hy2B1 LYS 178 HB2 -0.26 -0.04 0.05 -0.04 1.87 1.58 3hy2B1 LYS 178 HB3 -0.24 0.11 0.00 -0.04 1.79 1.62 3hy2B1 LYS 178 HG2 -0.11 0.07 -0.12 -0.04 1.46 1.26 3hy2B1 LYS 178 HG3 -0.10 -0.07 -0.28 -0.04 1.46 0.97 3hy2B1 LYS 178 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 3hy2B1 LYS 178 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.55 3hy2B1 LYS 178 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.82 3hy2B1 LYS 178 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 3hy2B1 PRO 179 HA -0.68 0.07 0.58 -0.51 4.44 3.89 3hy2B1 PRO 179 HB2 -0.15 0.00 -0.08 -0.04 2.28 2.01 3hy2B1 PRO 179 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 3hy2B1 PRO 179 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 3hy2B1 PRO 179 HG3 -0.09 0.07 0.04 -0.04 2.03 2.01 3hy2B1 PRO 179 HD2 -0.25 0.08 0.23 -0.04 3.68 3.70 3hy2B1 PRO 179 HD3 -0.40 0.23 0.17 -0.04 3.65 3.61 3hy2B1 GLY 180 H -0.15 0.31 0.24 -0.55 8.43 8.29 3hy2B1 GLY 180 HA2 -0.08 0.12 0.34 -0.51 4.01 3.87 3hy2B1 GLY 180 HA3 -0.11 0.08 0.39 -0.51 4.01 3.87 3hy2B1 SER 181 H -0.04 0.21 0.15 -0.55 8.46 8.23 3hy2B1 SER 181 HA -0.01 0.10 0.41 -0.75 4.49 4.23 3hy2B1 SER 181 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 3hy2B1 SER 181 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 3hy2B1 ASP 182 H -0.04 0.02 -0.35 -0.55 8.40 7.48 3hy2B1 ASP 182 HA 0.01 0.15 0.52 -0.75 4.63 4.54 3hy2B1 ASP 182 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 3hy2B1 ASP 182 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.66 3hy2B1 THR 183 H -0.00 0.38 -0.25 -0.55 8.28 7.86 3hy2B1 THR 183 HA 0.15 0.23 0.74 -0.75 4.39 4.75 3hy2B1 THR 183 HB 0.47 0.01 0.11 -0.04 4.32 4.87 3hy2B1 THR 183 HG23 -0.12 0.00 -0.08 -0.04 1.22 0.98 3hy2B1 ILE 184 H 0.04 0.14 -0.19 -0.55 8.25 7.69 3hy2B1 ILE 184 HA 0.06 -0.03 0.53 -0.75 4.18 3.99 3hy2B1 ILE 184 HB 0.03 0.08 0.07 -0.04 1.89 2.02 3hy2B1 ILE 184 HG12 0.03 -0.02 0.03 -0.04 1.49 1.48 3hy2B1 ILE 184 HG13 0.02 -0.01 0.05 -0.04 1.21 1.23 3hy2B1 ILE 184 HG23 0.03 0.04 -0.03 -0.04 0.93 0.92 3hy2B1 ILE 184 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 3hy2B1 CYS 185 H 0.05 0.02 0.16 -0.55 8.50 8.18 3hy2B1 CYS 185 HA 0.04 0.12 0.45 -0.75 4.58 4.44 3hy2B1 CYS 185 HB2 0.03 -0.08 0.12 -0.04 2.97 2.99 3hy2B1 CYS 185 HB3 0.02 0.12 0.02 -0.04 2.97 3.09 3hy2B1 PRO 186 HA 0.02 0.16 0.46 -0.51 4.44 4.57 3hy2B1 PRO 186 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 3hy2B1 PRO 186 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 3hy2B1 PRO 186 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 3hy2B1 PRO 186 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 3hy2B1 PRO 186 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 3hy2B1 PRO 186 HD3 0.03 0.26 0.16 -0.04 3.65 4.06