============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 24 0.840 40.160 -8.631 42.871 -99.200 -91.000 PHE 32 1.000 41.952 -4.643 41.663 -99.200 -91.000 PHE 33 1.000 40.411 1.895 37.798 -99.200 -91.000 TRP 34 1.040 36.821 2.012 46.067 -99.200 -91.000 TRP6 34 1.020 34.700 1.213 46.669 -99.200 -91.000 TYR 35 0.840 35.340 5.092 38.157 -99.200 -91.000 TYR 38 0.840 28.232 13.979 44.523 -99.200 -91.000 PHE 48 1.000 44.938 5.461 39.302 -99.200 -91.000 TYR 50 0.840 49.151 1.116 39.602 -99.200 -91.000 PHE 60 1.000 37.442 10.786 49.426 -99.200 -91.000 TYR 70 0.840 37.789 -6.813 51.769 -99.200 -91.000 TYR 86 0.840 30.889 7.088 47.933 -99.200 -91.000 PHE 98 1.000 32.298 0.904 36.054 -99.200 -91.000 TYR 118 0.840 8.209 26.483 62.290 -99.200 -91.000 PHE 133 1.000 9.374 17.059 62.172 -99.200 -91.000 PHE 136 1.000 13.674 16.324 60.857 -99.200 -91.000 TYR 151 0.840 -0.206 13.418 47.303 -99.200 -91.000 PHE 165 1.000 20.148 25.965 61.877 -99.200 -91.000 TRP 173 1.040 1.496 17.811 48.778 -99.200 -91.000 TRP6 173 1.020 3.776 17.304 48.565 -99.200 -91.000 PHE 179 1.000 -2.113 18.701 55.652 -99.200 -91.000 PHE 185 1.000 2.353 8.369 61.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hg1D1 GLN 2 HA 0.03 -0.07 0.13 -0.75 4.36 3.71 3hg1D1 GLN 2 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 3hg1D1 GLN 2 HB3 0.02 -0.00 -0.02 -0.04 2.02 1.98 3hg1D1 GLN 2 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 3hg1D1 GLN 2 HG3 0.03 -0.05 -0.08 -0.04 2.39 2.24 3hg1D1 GLN 2 HE21 0.02 0.05 -0.03 -0.04 6.97 6.97 3hg1D1 GLN 2 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3hg1D1 GLU 3 H 0.04 0.12 -0.03 -0.55 8.60 8.19 3hg1D1 GLU 3 HA 0.06 -0.16 0.44 -0.75 4.29 3.87 3hg1D1 GLU 3 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 3hg1D1 GLU 3 HB3 0.04 0.13 0.41 -0.04 1.99 2.53 3hg1D1 GLU 3 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.25 3hg1D1 GLU 3 HG3 0.04 -0.16 0.10 -0.04 2.34 2.29 3hg1D1 VAL 4 H 0.04 0.47 -0.39 -0.55 8.24 7.81 3hg1D1 VAL 4 HA 0.08 0.21 0.68 -0.75 4.13 4.34 3hg1D1 VAL 4 HB 0.03 0.12 -0.23 -0.04 2.12 2.00 3hg1D1 VAL 4 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.63 3hg1D1 VAL 4 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 3hg1D1 GLU 5 H 0.05 0.43 0.17 -0.55 8.60 8.71 3hg1D1 GLU 5 HA 0.05 0.20 1.19 -0.75 4.29 4.96 3hg1D1 GLU 5 HB2 0.04 -0.09 -0.15 -0.04 2.09 1.86 3hg1D1 GLU 5 HB3 0.05 -0.03 0.20 -0.04 1.99 2.16 3hg1D1 GLU 5 HG2 0.05 0.02 -0.06 -0.04 2.34 2.32 3hg1D1 GLU 5 HG3 0.04 0.08 0.07 -0.04 2.34 2.49 3hg1D1 GLN 6 H 0.06 0.07 0.17 -0.55 8.47 8.22 3hg1D1 GLN 6 HA 0.10 0.29 0.82 -0.75 4.36 4.81 3hg1D1 GLN 6 HB2 0.09 -0.04 0.05 -0.04 2.15 2.21 3hg1D1 GLN 6 HB3 0.14 -0.03 -0.01 -0.04 2.02 2.09 3hg1D1 GLN 6 HG2 0.11 0.19 0.09 -0.04 2.40 2.74 3hg1D1 GLN 6 HG3 0.01 -0.07 0.02 -0.04 2.39 2.31 3hg1D1 GLN 6 HE21 0.30 0.54 0.64 -0.04 6.97 8.41 3hg1D1 GLN 6 HE22 0.39 0.06 0.01 -0.04 7.69 8.11 3hg1D1 ASN 7 H 0.12 0.15 0.15 -0.55 8.53 8.40 3hg1D1 ASN 7 HA 0.07 0.26 0.72 -0.75 4.76 5.06 3hg1D1 ASN 7 HB2 0.09 -0.01 0.07 -0.04 2.88 2.99 3hg1D1 ASN 7 HB3 0.08 -0.01 0.08 -0.04 2.79 2.90 3hg1D1 ASN 7 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 3hg1D1 ASN 7 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 3hg1D1 SER 8 H 0.10 0.08 -0.21 -0.55 8.46 7.88 3hg1D1 SER 8 HA 0.08 0.22 0.51 -0.75 4.49 4.54 3hg1D1 SER 8 HB2 0.05 -0.05 -0.15 -0.04 3.95 3.76 3hg1D1 SER 8 HB3 0.05 0.28 0.21 -0.04 3.93 4.43 3hg1D1 GLY 9 H 0.06 0.41 0.30 -0.55 8.43 8.65 3hg1D1 GLY 9 HA2 0.05 0.03 0.18 -0.51 4.01 3.76 3hg1D1 GLY 9 HA3 0.07 0.16 0.82 -0.51 4.01 4.55 3hg1D1 PRO 10 HA 0.06 0.30 0.49 -0.51 4.44 4.78 3hg1D1 PRO 10 HB2 0.05 0.09 -0.13 -0.04 2.28 2.24 3hg1D1 PRO 10 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 3hg1D1 PRO 10 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 3hg1D1 PRO 10 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 3hg1D1 PRO 10 HD2 0.04 0.06 0.21 -0.04 3.68 3.94 3hg1D1 PRO 10 HD3 0.04 0.11 0.33 -0.04 3.65 4.09 3hg1D1 LEU 11 H 0.05 0.47 0.33 -0.55 8.37 8.67 3hg1D1 LEU 11 HA 0.03 0.16 0.85 -0.75 4.35 4.63 3hg1D1 LEU 11 HB2 0.02 -0.05 0.11 -0.04 1.64 1.69 3hg1D1 LEU 11 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3hg1D1 LEU 11 HG 0.03 0.02 0.03 -0.04 1.64 1.67 3hg1D1 LEU 11 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 3hg1D1 LEU 11 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 3hg1D1 SER 12 H 0.02 0.22 0.21 -0.55 8.46 8.36 3hg1D1 SER 12 HA 0.02 0.39 1.10 -0.75 4.49 5.24 3hg1D1 SER 12 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 3hg1D1 SER 12 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 3hg1D1 VAL 13 H 0.01 0.53 0.26 -0.55 8.24 8.50 3hg1D1 VAL 13 HA -0.01 0.20 0.83 -0.75 4.13 4.40 3hg1D1 VAL 13 HB -0.03 0.08 -0.16 -0.04 2.12 1.97 3hg1D1 VAL 13 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 3hg1D1 VAL 13 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.62 3hg1D1 PRO 14 HA -0.01 0.23 0.62 -0.51 4.44 4.78 3hg1D1 PRO 14 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.32 3hg1D1 PRO 14 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 3hg1D1 PRO 14 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 3hg1D1 PRO 14 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 3hg1D1 PRO 14 HD2 -0.02 0.06 0.19 -0.04 3.68 3.88 3hg1D1 PRO 14 HD3 -0.01 0.16 0.12 -0.04 3.65 3.89 3hg1D1 GLU 15 H -0.01 0.56 0.18 -0.55 8.60 8.77 3hg1D1 GLU 15 HA -0.02 0.09 0.27 -0.75 4.29 3.87 3hg1D1 GLU 15 HB2 -0.02 0.06 0.09 -0.04 2.09 2.17 3hg1D1 GLU 15 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 3hg1D1 GLU 15 HG2 -0.03 0.05 -0.15 -0.04 2.34 2.17 3hg1D1 GLU 15 HG3 -0.02 -0.00 0.11 -0.04 2.34 2.39 3hg1D1 GLY 16 H -0.03 0.72 0.19 -0.55 8.43 8.75 3hg1D1 GLY 16 HA2 -0.04 -0.05 0.33 -0.51 4.01 3.75 3hg1D1 GLY 16 HA3 -0.03 0.11 0.74 -0.51 4.01 4.32 3hg1D1 ALA 17 H -0.03 0.60 -0.33 -0.55 8.40 8.09 3hg1D1 ALA 17 HA -0.04 0.00 0.40 -0.75 4.34 3.95 3hg1D1 ALA 17 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 3hg1D1 ILE 18 H -0.05 0.12 0.18 -0.55 8.25 7.95 3hg1D1 ILE 18 HA -0.09 0.33 0.76 -0.75 4.18 4.42 3hg1D1 ILE 18 HB -0.06 -0.01 0.04 -0.04 1.89 1.83 3hg1D1 ILE 18 HG12 -0.08 -0.07 -0.01 -0.04 1.49 1.30 3hg1D1 ILE 18 HG13 -0.05 -0.00 -0.01 -0.04 1.21 1.10 3hg1D1 ILE 18 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 3hg1D1 ILE 18 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 3hg1D1 ALA 19 H -0.13 0.19 0.08 -0.55 8.40 7.99 3hg1D1 ALA 19 HA -0.09 0.18 0.91 -0.75 4.34 4.59 3hg1D1 ALA 19 HB3 -0.15 0.02 -0.04 -0.04 1.41 1.19 3hg1D1 SER 20 H -0.08 0.20 0.14 -0.55 8.46 8.18 3hg1D1 SER 20 HA -0.13 0.26 0.98 -0.75 4.49 4.85 3hg1D1 SER 20 HB2 -0.03 0.00 -0.02 -0.04 3.95 3.87 3hg1D1 SER 20 HB3 -0.05 -0.03 -0.02 -0.04 3.93 3.79 3hg1D1 LEU 21 H -0.19 0.47 0.37 -0.55 8.37 8.48 3hg1D1 LEU 21 HA -0.05 0.12 0.87 -0.75 4.35 4.53 3hg1D1 LEU 21 HB2 -0.77 -0.04 0.08 -0.04 1.64 0.88 3hg1D1 LEU 21 HB3 -0.28 -0.00 -0.00 -0.04 1.64 1.31 3hg1D1 LEU 21 HG -0.33 -0.04 -0.74 -0.04 1.64 0.48 3hg1D1 LEU 21 HD13 -0.79 -0.01 -0.19 -0.04 0.93 -0.10 3hg1D1 LEU 21 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.68 3hg1D1 ASN 22 H 0.13 0.17 0.20 -0.55 8.53 8.49 3hg1D1 ASN 22 HA 0.03 0.24 1.12 -0.75 4.76 5.40 3hg1D1 ASN 22 HB2 0.09 -0.01 0.01 -0.04 2.88 2.92 3hg1D1 ASN 22 HB3 -0.07 0.04 0.00 -0.04 2.79 2.72 3hg1D1 ASN 22 HD21 0.06 0.02 -0.35 -0.04 7.03 6.73 3hg1D1 ASN 22 HD22 0.02 -0.64 -1.80 -0.04 7.74 5.28 3hg1D1 CYS 23 H -0.19 0.36 0.29 -0.55 8.50 8.42 3hg1D1 CYS 23 HA 0.03 0.20 0.74 -0.75 4.58 4.80 3hg1D1 CYS 23 HB2 -0.12 -0.00 -0.25 -0.04 2.97 2.56 3hg1D1 CYS 23 HB3 -0.09 0.10 0.04 -0.04 2.97 2.99 3hg1D1 THR 24 H 0.04 0.21 0.18 -0.55 8.28 8.16 3hg1D1 THR 24 HA 0.03 0.33 1.18 -0.75 4.39 5.18 3hg1D1 THR 24 HB 0.10 0.00 -0.02 -0.04 4.32 4.36 3hg1D1 THR 24 HG23 0.05 0.03 0.12 -0.04 1.22 1.39 3hg1D1 TYR 25 H -0.10 0.49 0.16 -0.55 8.29 8.30 3hg1D1 TYR 25 HA 0.04 0.36 1.07 -0.75 4.56 5.27 3hg1D1 TYR 25 HB2 0.10 -0.01 0.06 -0.04 3.06 3.17 3hg1D1 TYR 25 HB3 0.12 -0.07 -0.09 -0.04 2.98 2.90 3hg1D1 TYR 25 HD2 0.09 0.02 -0.32 -0.04 7.15 6.90 3hg1D1 TYR 25 HE2 -0.07 -0.01 -0.22 -0.04 6.85 6.51 3hg1D1 SER 26 H 0.12 0.32 0.26 -0.55 8.46 8.62 3hg1D1 SER 26 HA -0.02 0.21 0.64 -0.75 4.49 4.57 3hg1D1 SER 26 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 3hg1D1 SER 26 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 3hg1D1 ASP 27 H 0.16 0.11 0.10 -0.55 8.40 8.22 3hg1D1 ASP 27 HA 0.08 0.11 0.61 -0.75 4.63 4.68 3hg1D1 ASP 27 HB2 0.06 0.07 0.12 -0.04 2.71 2.92 3hg1D1 ASP 27 HB3 0.09 0.01 0.19 -0.04 2.70 2.94 3hg1D1 ARG 28 H 0.09 0.24 0.23 -0.55 8.46 8.47 3hg1D1 ARG 28 HA 0.30 0.15 0.34 -0.75 4.34 4.38 3hg1D1 ARG 28 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 3hg1D1 ARG 28 HB3 0.10 0.02 0.17 -0.04 1.80 2.05 3hg1D1 ARG 28 HG2 0.05 0.07 0.01 -0.04 1.67 1.77 3hg1D1 ARG 28 HG3 0.05 0.07 0.13 -0.04 1.67 1.87 3hg1D1 ARG 28 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 3hg1D1 ARG 28 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 3hg1D1 GLY 29 H 0.09 -0.08 -0.78 -0.55 8.43 7.12 3hg1D1 GLY 29 HA2 0.04 0.14 0.57 -0.51 4.01 4.25 3hg1D1 GLY 29 HA3 0.02 -0.08 0.24 -0.51 4.01 3.68 3hg1D1 SER 30 H 0.06 0.37 -0.12 -0.55 8.46 8.23 3hg1D1 SER 30 HA -0.21 0.05 0.35 -0.75 4.49 3.93 3hg1D1 SER 30 HB2 -0.32 0.01 -0.02 -0.04 3.95 3.58 3hg1D1 SER 30 HB3 -0.74 -0.07 -0.07 -0.04 3.93 3.02 3hg1D1 GLN 31 H -0.32 0.45 0.37 -0.55 8.47 8.43 3hg1D1 GLN 31 HA -0.01 0.21 1.00 -0.75 4.36 4.81 3hg1D1 GLN 31 HB2 -0.10 -0.05 0.11 -0.04 2.15 2.07 3hg1D1 GLN 31 HB3 -0.04 -0.04 0.22 -0.04 2.02 2.11 3hg1D1 GLN 31 HG2 -0.00 0.05 -0.10 -0.04 2.40 2.31 3hg1D1 GLN 31 HG3 -0.05 0.35 -0.05 -0.04 2.39 2.59 3hg1D1 GLN 31 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 3hg1D1 GLN 31 HE22 -0.01 0.11 0.06 -0.04 7.69 7.82 3hg1D1 SER 32 H -0.81 0.21 0.21 -0.55 8.46 7.52 3hg1D1 SER 32 HA 0.02 0.19 0.60 -0.75 4.49 4.54 3hg1D1 SER 32 HB2 -0.25 -0.02 0.02 -0.04 3.95 3.66 3hg1D1 SER 32 HB3 -0.11 0.17 0.07 -0.04 3.93 4.02 3hg1D1 PHE 33 H -0.05 0.77 0.42 -0.55 8.34 8.92 3hg1D1 PHE 33 HA -0.20 0.25 1.16 -0.75 4.62 5.09 3hg1D1 PHE 33 HB2 -0.17 -0.06 0.01 -0.04 3.15 2.89 3hg1D1 PHE 33 HB3 -0.22 0.07 0.08 -0.04 3.06 2.95 3hg1D1 PHE 33 HD2 -0.24 0.17 -0.09 -0.04 7.28 7.08 3hg1D1 PHE 33 HE2 -1.12 0.05 -0.27 -0.04 7.38 6.00 3hg1D1 PHE 33 HZ -0.54 0.19 -0.27 -0.04 7.32 6.66 3hg1D1 PHE 34 H 0.05 0.60 0.40 -0.55 8.34 8.84 3hg1D1 PHE 34 HA 0.04 0.29 1.19 -0.75 4.62 5.38 3hg1D1 PHE 34 HB2 -0.05 -0.07 -0.08 -0.04 3.15 2.91 3hg1D1 PHE 34 HB3 -0.35 0.03 0.03 -0.04 3.06 2.74 3hg1D1 PHE 34 HD2 -0.05 0.06 -0.22 -0.04 7.28 7.03 3hg1D1 PHE 34 HE2 -0.22 -0.00 -0.19 -0.04 7.38 6.93 3hg1D1 PHE 34 HZ -0.18 0.02 -0.17 -0.04 7.32 6.95 3hg1D1 TRP 35 H 0.14 0.61 0.34 -0.55 7.97 8.51 3hg1D1 TRP 35 HA 0.14 0.27 0.89 -0.75 4.62 5.16 3hg1D1 TRP 35 HB2 -0.01 -0.08 0.07 -0.04 3.23 3.17 3hg1D1 TRP 35 HB3 0.08 0.05 -0.09 -0.04 3.23 3.22 3hg1D1 TRP 35 HD1 -0.00 -0.07 -0.31 -0.04 7.22 6.80 3hg1D1 TRP 35 HE1 -0.02 0.04 -0.47 -0.04 10.20 9.71 3hg1D1 TRP 35 HE3 0.19 0.06 -0.32 -0.04 7.59 7.48 3hg1D1 TRP 35 HZ2 -0.05 0.15 -0.32 -0.04 7.44 7.18 3hg1D1 TRP 35 HZ3 0.13 0.08 -0.24 -0.04 7.13 7.06 3hg1D1 TRP 35 HH2 0.02 0.02 -0.29 -0.04 7.19 6.90 3hg1D1 TYR 36 H 0.46 0.87 0.29 -0.55 8.29 9.36 3hg1D1 TYR 36 HA 0.14 0.15 0.94 -0.75 4.56 5.04 3hg1D1 TYR 36 HB2 0.17 -0.02 -0.04 -0.04 3.06 3.13 3hg1D1 TYR 36 HB3 0.09 -0.02 -0.22 -0.04 2.98 2.79 3hg1D1 TYR 36 HD2 0.10 0.05 -0.36 -0.04 7.15 6.90 3hg1D1 TYR 36 HE2 -0.13 -0.01 -0.17 -0.04 6.85 6.50 3hg1D1 ARG 37 H 0.09 1.00 0.35 -0.55 8.46 9.36 3hg1D1 ARG 37 HA -0.31 0.21 1.03 -0.75 4.34 4.52 3hg1D1 ARG 37 HB2 -0.11 -0.04 -0.09 -0.04 1.90 1.62 3hg1D1 ARG 37 HB3 -0.16 0.04 0.11 -0.04 1.80 1.75 3hg1D1 ARG 37 HG2 -0.78 -0.02 -0.33 -0.04 1.67 0.49 3hg1D1 ARG 37 HG3 -0.96 0.02 -0.14 -0.04 1.67 0.55 3hg1D1 ARG 37 HD2 -0.25 0.11 -0.13 -0.04 3.22 2.91 3hg1D1 ARG 37 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.04 3hg1D1 GLN 38 H -0.32 0.83 0.32 -0.55 8.47 8.75 3hg1D1 GLN 38 HA -0.13 0.24 0.97 -0.75 4.36 4.68 3hg1D1 GLN 38 HB2 -0.05 -0.10 -0.23 -0.04 2.15 1.73 3hg1D1 GLN 38 HB3 -0.07 -0.04 0.02 -0.04 2.02 1.89 3hg1D1 GLN 38 HG2 -0.02 -0.01 -0.50 -0.04 2.40 1.84 3hg1D1 GLN 38 HG3 -0.02 0.12 -0.37 -0.04 2.39 2.08 3hg1D1 GLN 38 HE21 -0.06 -0.07 -0.05 -0.04 6.97 6.76 3hg1D1 GLN 38 HE22 -0.03 0.33 -0.01 -0.04 7.69 7.94 3hg1D1 TYR 39 H 0.02 0.24 -0.01 -0.55 8.29 7.99 3hg1D1 TYR 39 HA -0.02 0.11 0.86 -0.75 4.56 4.76 3hg1D1 TYR 39 HB2 -0.01 -0.07 0.08 -0.04 3.06 3.02 3hg1D1 TYR 39 HB3 -0.00 0.07 -0.00 -0.04 2.98 3.01 3hg1D1 TYR 39 HD2 -0.00 0.02 0.03 -0.04 7.15 7.15 3hg1D1 TYR 39 HE2 0.02 0.13 -0.04 -0.04 6.85 6.92 3hg1D1 SER 40 H 0.10 0.13 0.13 -0.55 8.46 8.27 3hg1D1 SER 40 HA 0.04 0.00 0.33 -0.75 4.49 4.11 3hg1D1 SER 40 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 3hg1D1 SER 40 HB3 0.06 -0.01 0.15 -0.04 3.93 4.09 3hg1D1 GLY 41 H 0.03 0.13 0.14 -0.55 8.43 8.17 3hg1D1 GLY 41 HA2 0.02 -0.07 0.39 -0.51 4.01 3.84 3hg1D1 GLY 41 HA3 0.03 0.10 0.90 -0.51 4.01 4.53 3hg1D1 LYS 42 H 0.06 0.13 -0.10 -0.55 8.42 7.96 3hg1D1 LYS 42 HA 0.03 -0.04 0.40 -0.75 4.32 3.96 3hg1D1 LYS 42 HB2 0.15 -0.01 0.10 -0.04 1.87 2.08 3hg1D1 LYS 42 HB3 0.10 0.10 0.11 -0.04 1.79 2.06 3hg1D1 LYS 42 HG2 0.06 -0.00 0.05 -0.04 1.46 1.52 3hg1D1 LYS 42 HG3 0.04 -0.03 0.08 -0.04 1.46 1.50 3hg1D1 LYS 42 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 3hg1D1 LYS 42 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 3hg1D1 LYS 42 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 3hg1D1 LYS 42 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3hg1D1 SER 43 H 0.02 0.02 0.16 -0.55 8.46 8.11 3hg1D1 SER 43 HA -0.02 0.16 0.66 -0.75 4.49 4.53 3hg1D1 SER 43 HB2 -0.04 0.03 0.15 -0.04 3.95 4.04 3hg1D1 SER 43 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 3hg1D1 PRO 44 HA 0.00 0.14 0.30 -0.51 4.44 4.37 3hg1D1 PRO 44 HB2 -0.14 -0.03 -0.12 -0.04 2.28 1.95 3hg1D1 PRO 44 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.82 3hg1D1 PRO 44 HG2 -0.25 0.02 0.02 -0.04 2.03 1.78 3hg1D1 PRO 44 HG3 -0.15 0.06 0.02 -0.04 2.03 1.91 3hg1D1 PRO 44 HD2 -0.08 0.08 0.15 -0.04 3.68 3.78 3hg1D1 PRO 44 HD3 -0.08 0.13 0.22 -0.04 3.65 3.88 3hg1D1 GLU 45 H 0.08 0.62 0.30 -0.55 8.60 9.06 3hg1D1 GLU 45 HA 0.14 0.10 0.95 -0.75 4.29 4.73 3hg1D1 GLU 45 HB2 0.07 0.07 -0.03 -0.04 2.09 2.17 3hg1D1 GLU 45 HB3 0.04 0.02 0.19 -0.04 1.99 2.20 3hg1D1 GLU 45 HG2 0.06 0.13 -0.07 -0.04 2.34 2.42 3hg1D1 GLU 45 HG3 0.08 -0.04 0.06 -0.04 2.34 2.40 3hg1D1 LEU 46 H 0.19 0.14 0.13 -0.55 8.37 8.28 3hg1D1 LEU 46 HA -0.19 0.03 0.51 -0.75 4.35 3.94 3hg1D1 LEU 46 HB2 0.07 -0.01 0.05 -0.04 1.64 1.72 3hg1D1 LEU 46 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 3hg1D1 LEU 46 HG -0.02 0.01 -0.31 -0.04 1.64 1.28 3hg1D1 LEU 46 HD13 -0.43 0.04 -0.11 -0.04 0.93 0.38 3hg1D1 LEU 46 HD23 0.27 -0.00 -0.17 -0.04 0.89 0.95 3hg1D1 ILE 47 H -0.07 0.54 0.49 -0.55 8.25 8.66 3hg1D1 ILE 47 HA -0.17 0.18 0.94 -0.75 4.18 4.37 3hg1D1 ILE 47 HB -0.49 -0.04 -0.01 -0.04 1.89 1.31 3hg1D1 ILE 47 HG12 0.09 0.57 0.10 -0.04 1.49 2.20 3hg1D1 ILE 47 HG13 0.07 -0.10 0.05 -0.04 1.21 1.19 3hg1D1 ILE 47 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 3hg1D1 ILE 47 HD13 0.20 -0.03 -0.26 -0.04 0.88 0.75 3hg1D1 MET 48 H 0.01 0.29 0.36 -0.55 8.47 8.59 3hg1D1 MET 48 HA -0.12 0.13 0.54 -0.75 4.52 4.32 3hg1D1 MET 48 HB2 0.06 -0.06 -0.13 -0.04 2.15 1.98 3hg1D1 MET 48 HB3 -0.04 0.02 -0.08 -0.04 2.03 1.90 3hg1D1 MET 48 HG2 -0.13 0.07 0.11 -0.04 2.63 2.63 3hg1D1 MET 48 HG3 -0.13 0.03 -0.40 -0.04 2.56 2.02 3hg1D1 MET 48 HE3 0.03 0.05 -0.27 -0.04 2.10 1.88 3hg1D1 PHE 49 H -0.43 0.30 0.20 -0.55 8.34 7.86 3hg1D1 PHE 49 HA -0.24 0.33 0.98 -0.75 4.62 4.94 3hg1D1 PHE 49 HB2 -0.85 0.05 0.06 -0.04 3.15 2.36 3hg1D1 PHE 49 HB3 0.12 -0.04 -0.09 -0.04 3.06 3.02 3hg1D1 PHE 49 HD2 0.09 -0.01 -0.31 -0.04 7.28 7.01 3hg1D1 PHE 49 HE2 0.22 0.00 -0.08 -0.04 7.38 7.49 3hg1D1 PHE 49 HZ 0.12 0.01 -0.05 -0.04 7.32 7.36 3hg1D1 ILE 50 H -0.06 0.69 0.37 -0.55 8.25 8.70 3hg1D1 ILE 50 HA -0.11 0.16 0.84 -0.75 4.18 4.32 3hg1D1 ILE 50 HB 0.02 -0.00 -0.08 -0.04 1.89 1.79 3hg1D1 ILE 50 HG12 -0.05 0.04 -0.53 -0.04 1.49 0.91 3hg1D1 ILE 50 HG13 -0.01 -0.05 -0.24 -0.04 1.21 0.87 3hg1D1 ILE 50 HG23 -0.05 -0.02 -0.32 -0.04 0.93 0.51 3hg1D1 ILE 50 HD13 -0.12 0.02 -0.02 -0.04 0.88 0.72 3hg1D1 TYR 51 H -0.35 0.14 0.14 -0.55 8.29 7.67 3hg1D1 TYR 51 HA 0.18 0.13 0.65 -0.75 4.56 4.76 3hg1D1 TYR 51 HB2 0.03 0.14 0.28 -0.04 3.06 3.47 3hg1D1 TYR 51 HB3 -0.01 -0.00 0.15 -0.04 2.98 3.07 3hg1D1 TYR 51 HD2 0.06 -0.01 -0.16 -0.04 7.15 7.00 3hg1D1 TYR 51 HE2 0.23 0.00 -0.06 -0.04 6.85 6.99 3hg1D1 SER 52 H -0.08 0.10 0.03 -0.55 8.46 7.96 3hg1D1 SER 52 HA 0.06 0.12 0.74 -0.75 4.49 4.66 3hg1D1 SER 52 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 3hg1D1 SER 52 HB3 0.06 0.07 -0.10 -0.04 3.93 3.92 3hg1D1 ASN 53 H 0.02 0.09 0.08 -0.55 8.53 8.18 3hg1D1 ASN 53 HA -0.02 0.10 0.37 -0.75 4.76 4.46 3hg1D1 ASN 53 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 3hg1D1 ASN 53 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 3hg1D1 ASN 53 HD21 0.04 -0.02 0.08 -0.04 7.03 7.09 3hg1D1 ASN 53 HD22 0.03 0.08 0.09 -0.04 7.74 7.90 3hg1D1 GLY 54 H -0.01 0.43 0.44 -0.55 8.43 8.74 3hg1D1 GLY 54 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3hg1D1 GLY 54 HA3 -0.02 0.23 0.95 -0.51 4.01 4.65 3hg1D1 ASP 55 H -0.02 0.23 0.24 -0.55 8.40 8.30 3hg1D1 ASP 55 HA -0.02 0.37 1.16 -0.75 4.63 5.38 3hg1D1 ASP 55 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 3hg1D1 ASP 55 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 3hg1D1 LYS 56 H -0.03 0.49 0.25 -0.55 8.42 8.57 3hg1D1 LYS 56 HA -0.06 0.16 0.96 -0.75 4.32 4.62 3hg1D1 LYS 56 HB2 -0.10 -0.00 -0.04 -0.04 1.87 1.68 3hg1D1 LYS 56 HB3 -0.08 -0.08 0.13 -0.04 1.79 1.73 3hg1D1 LYS 56 HG2 -0.11 0.03 -0.21 -0.04 1.46 1.13 3hg1D1 LYS 56 HG3 -0.11 0.02 0.06 -0.04 1.46 1.38 3hg1D1 LYS 56 HD2 -0.22 -0.07 0.08 -0.04 1.69 1.44 3hg1D1 LYS 56 HD3 -0.21 0.01 0.04 -0.04 1.68 1.47 3hg1D1 LYS 56 HE2 -0.27 -0.01 0.00 -0.04 2.99 2.68 3hg1D1 LYS 56 HE3 -0.21 -0.02 0.03 -0.04 2.99 2.75 3hg1D1 GLU 57 H -0.04 0.18 0.17 -0.55 8.60 8.37 3hg1D1 GLU 57 HA -0.01 0.31 1.13 -0.75 4.29 4.96 3hg1D1 GLU 57 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.97 3hg1D1 GLU 57 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.01 3hg1D1 GLU 57 HG2 -0.00 -0.06 -0.35 -0.04 2.34 1.88 3hg1D1 GLU 57 HG3 -0.01 0.12 -0.08 -0.04 2.34 2.32 3hg1D1 ASP 58 H 0.04 0.86 0.18 -0.55 8.40 8.93 3hg1D1 ASP 58 HA 0.01 0.07 0.74 -0.75 4.63 4.70 3hg1D1 ASP 58 HB2 -0.03 0.03 -0.15 -0.04 2.71 2.52 3hg1D1 ASP 58 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 3hg1D1 GLY 59 H 0.03 0.15 0.09 -0.55 8.43 8.15 3hg1D1 GLY 59 HA2 0.02 0.05 0.36 -0.51 4.01 3.92 3hg1D1 GLY 59 HA3 0.09 0.04 0.50 -0.51 4.01 4.13 3hg1D1 ARG 60 H -0.07 0.17 0.23 -0.55 8.46 8.24 3hg1D1 ARG 60 HA -0.16 0.10 0.61 -0.75 4.34 4.15 3hg1D1 ARG 60 HB2 -0.59 -0.02 0.05 -0.04 1.90 1.31 3hg1D1 ARG 60 HB3 -0.32 0.27 0.11 -0.04 1.80 1.81 3hg1D1 ARG 60 HG2 -0.12 -0.03 -0.10 -0.04 1.67 1.39 3hg1D1 ARG 60 HG3 -0.11 -0.12 0.01 -0.04 1.67 1.42 3hg1D1 ARG 60 HD2 -0.14 0.32 -0.01 -0.04 3.22 3.36 3hg1D1 ARG 60 HD3 -0.08 -0.08 -0.01 -0.04 3.22 3.01 3hg1D1 PHE 61 H 0.09 0.42 -0.37 -0.55 8.34 7.93 3hg1D1 PHE 61 HA -0.10 0.40 1.13 -0.75 4.62 5.29 3hg1D1 PHE 61 HB2 -0.05 0.12 0.14 -0.04 3.15 3.32 3hg1D1 PHE 61 HB3 -0.09 -0.05 -0.02 -0.04 3.06 2.86 3hg1D1 PHE 61 HD2 -0.07 0.07 0.02 -0.04 7.28 7.26 3hg1D1 PHE 61 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 3hg1D1 PHE 61 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 3hg1D1 THR 62 H -0.01 0.41 0.30 -0.55 8.28 8.43 3hg1D1 THR 62 HA -0.00 0.33 0.96 -0.75 4.39 4.92 3hg1D1 THR 62 HB -0.05 -0.09 0.05 -0.04 4.32 4.18 3hg1D1 THR 62 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 3hg1D1 ALA 63 H -0.02 0.59 0.32 -0.55 8.40 8.75 3hg1D1 ALA 63 HA -0.01 0.37 0.96 -0.75 4.34 4.91 3hg1D1 ALA 63 HB3 0.07 -0.02 0.00 -0.04 1.41 1.41 3hg1D1 GLN 64 H 0.08 0.49 0.24 -0.55 8.47 8.73 3hg1D1 GLN 64 HA 0.01 0.33 1.03 -0.75 4.36 4.97 3hg1D1 GLN 64 HB2 0.05 -0.11 0.05 -0.04 2.15 2.11 3hg1D1 GLN 64 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 3hg1D1 GLN 64 HG2 0.00 0.02 -0.11 -0.04 2.40 2.27 3hg1D1 GLN 64 HG3 -0.00 -0.01 -0.94 -0.04 2.39 1.39 3hg1D1 GLN 64 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.78 3hg1D1 GLN 64 HE22 -0.01 0.01 -0.15 -0.04 7.69 7.50 3hg1D1 LEU 65 H -0.01 0.68 0.31 -0.55 8.37 8.80 3hg1D1 LEU 65 HA -0.07 0.30 1.16 -0.75 4.35 4.98 3hg1D1 LEU 65 HB2 -0.13 -0.00 -0.18 -0.04 1.64 1.28 3hg1D1 LEU 65 HB3 -0.07 0.05 -0.08 -0.04 1.64 1.50 3hg1D1 LEU 65 HG -0.13 -0.17 -0.45 -0.04 1.64 0.85 3hg1D1 LEU 65 HD13 -0.69 0.04 -0.18 -0.04 0.93 0.06 3hg1D1 LEU 65 HD23 -0.09 0.00 -0.48 -0.04 0.89 0.28 3hg1D1 ASN 66 H 0.01 0.86 0.23 -0.55 8.53 9.09 3hg1D1 ASN 66 HA 0.02 0.10 0.92 -0.75 4.76 5.05 3hg1D1 ASN 66 HB2 0.07 0.09 -0.10 -0.04 2.88 2.90 3hg1D1 ASN 66 HB3 0.12 0.06 0.18 -0.04 2.79 3.11 3hg1D1 ASN 66 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 3hg1D1 ASN 66 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 3hg1D1 LYS 67 H 0.02 0.19 0.05 -0.55 8.42 8.13 3hg1D1 LYS 67 HA 0.21 0.13 0.45 -0.75 4.32 4.35 3hg1D1 LYS 67 HB2 0.07 -0.05 0.12 -0.04 1.87 1.96 3hg1D1 LYS 67 HB3 0.13 0.12 0.01 -0.04 1.79 2.01 3hg1D1 LYS 67 HG2 0.18 0.13 -0.04 -0.04 1.46 1.69 3hg1D1 LYS 67 HG3 0.04 -0.12 -0.07 -0.04 1.46 1.27 3hg1D1 LYS 67 HD2 0.07 -0.11 0.03 -0.04 1.69 1.65 3hg1D1 LYS 67 HD3 0.11 0.06 0.02 -0.04 1.68 1.82 3hg1D1 LYS 67 HE2 0.15 -0.07 -0.15 -0.04 2.99 2.88 3hg1D1 LYS 67 HE3 0.12 0.04 0.03 -0.04 2.99 3.14 3hg1D1 ALA 68 H 0.02 0.03 -0.12 -0.55 8.40 7.79 3hg1D1 ALA 68 HA 0.01 0.12 0.40 -0.75 4.34 4.12 3hg1D1 ALA 68 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 3hg1D1 SER 69 H -0.00 0.03 -0.36 -0.55 8.46 7.58 3hg1D1 SER 69 HA -0.05 0.20 0.73 -0.75 4.49 4.62 3hg1D1 SER 69 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 3hg1D1 SER 69 HB3 -0.08 0.03 0.06 -0.04 3.93 3.90 3hg1D1 GLN 70 H -0.09 0.20 -0.42 -0.55 8.47 7.61 3hg1D1 GLN 70 HA -0.98 -0.05 0.32 -0.75 4.36 2.90 3hg1D1 GLN 70 HB2 -0.31 0.08 0.08 -0.04 2.15 1.95 3hg1D1 GLN 70 HB3 -1.03 0.35 0.30 -0.04 2.02 1.59 3hg1D1 GLN 70 HG2 -0.29 0.00 0.01 -0.04 2.40 2.08 3hg1D1 GLN 70 HG3 -0.17 0.00 -0.27 -0.04 2.39 1.92 3hg1D1 GLN 70 HE21 -0.07 -0.05 0.22 -0.04 6.97 7.03 3hg1D1 GLN 70 HE22 -0.31 0.85 0.40 -0.04 7.69 8.59 3hg1D1 TYR 71 H 0.07 0.48 -0.03 -0.55 8.29 8.26 3hg1D1 TYR 71 HA -0.00 0.28 0.97 -0.75 4.56 5.06 3hg1D1 TYR 71 HB2 -0.05 0.16 -0.27 -0.04 3.06 2.86 3hg1D1 TYR 71 HB3 -0.02 -0.15 0.03 -0.04 2.98 2.80 3hg1D1 TYR 71 HD2 0.00 0.01 -0.12 -0.04 7.15 7.01 3hg1D1 TYR 71 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.72 3hg1D1 VAL 72 H -0.24 0.71 0.30 -0.55 8.24 8.45 3hg1D1 VAL 72 HA -0.04 0.32 1.08 -0.75 4.13 4.74 3hg1D1 VAL 72 HB -0.04 -0.03 0.02 -0.04 2.12 2.03 3hg1D1 VAL 72 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 3hg1D1 VAL 72 HG23 -0.33 -0.03 -0.25 -0.04 0.95 0.30 3hg1D1 SER 73 H 0.07 0.61 0.38 -0.55 8.46 8.98 3hg1D1 SER 73 HA 0.19 0.28 1.18 -0.75 4.49 5.39 3hg1D1 SER 73 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 3hg1D1 SER 73 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 3hg1D1 LEU 74 H -0.23 0.53 0.36 -0.55 8.37 8.49 3hg1D1 LEU 74 HA -0.32 0.30 0.89 -0.75 4.35 4.47 3hg1D1 LEU 74 HB2 -2.19 -0.00 -0.23 -0.04 1.64 -0.82 3hg1D1 LEU 74 HB3 -1.36 -0.06 0.01 -0.04 1.64 0.19 3hg1D1 LEU 74 HG -0.45 0.06 -0.35 -0.04 1.64 0.86 3hg1D1 LEU 74 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.56 3hg1D1 LEU 74 HD23 -0.67 -0.01 -0.18 -0.04 0.89 -0.01 3hg1D1 LEU 75 H -0.17 0.50 0.36 -0.55 8.37 8.51 3hg1D1 LEU 75 HA -0.18 0.53 1.11 -0.75 4.35 5.06 3hg1D1 LEU 75 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 3hg1D1 LEU 75 HB3 -0.10 -0.05 -0.04 -0.04 1.64 1.40 3hg1D1 LEU 75 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 3hg1D1 LEU 75 HD13 -0.07 0.02 -0.11 -0.04 0.93 0.73 3hg1D1 LEU 75 HD23 -0.08 -0.06 -0.36 -0.04 0.89 0.35 3hg1D1 ILE 76 H -0.18 0.22 0.20 -0.55 8.25 7.94 3hg1D1 ILE 76 HA -0.36 0.43 1.08 -0.75 4.18 4.58 3hg1D1 ILE 76 HB -0.20 -0.13 0.19 -0.04 1.89 1.71 3hg1D1 ILE 76 HG12 -0.12 0.05 -0.19 -0.04 1.49 1.19 3hg1D1 ILE 76 HG13 -0.27 -0.02 -0.43 -0.04 1.21 0.46 3hg1D1 ILE 76 HG23 -0.34 0.03 -0.09 -0.04 0.93 0.48 3hg1D1 ILE 76 HD13 -0.30 -0.01 -0.14 -0.04 0.88 0.39 3hg1D1 ARG 77 H -0.20 0.40 0.05 -0.55 8.46 8.15 3hg1D1 ARG 77 HA -0.11 -0.08 0.38 -0.75 4.34 3.77 3hg1D1 ARG 77 HB2 -0.11 -0.03 0.05 -0.04 1.90 1.77 3hg1D1 ARG 77 HB3 -0.14 0.01 0.07 -0.04 1.80 1.70 3hg1D1 ARG 77 HG2 -0.08 0.07 -0.07 -0.04 1.67 1.54 3hg1D1 ARG 77 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.54 3hg1D1 ARG 77 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 3hg1D1 ARG 77 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 3hg1D1 ASP 78 H -0.08 0.06 0.08 -0.55 8.40 7.91 3hg1D1 ASP 78 HA -0.06 0.45 0.43 -0.75 4.63 4.70 3hg1D1 ASP 78 HB2 -0.06 -0.06 0.05 -0.04 2.71 2.60 3hg1D1 ASP 78 HB3 -0.08 0.01 -0.16 -0.04 2.70 2.42 3hg1D1 SER 79 H -0.08 0.85 -0.09 -0.55 8.46 8.60 3hg1D1 SER 79 HA -0.09 0.03 0.29 -0.75 4.49 3.97 3hg1D1 SER 79 HB2 -0.05 -0.02 -0.16 -0.04 3.95 3.67 3hg1D1 SER 79 HB3 -0.04 -0.07 -0.15 -0.04 3.93 3.63 3hg1D1 GLN 80 H -0.02 0.13 0.18 -0.55 8.47 8.22 3hg1D1 GLN 80 HA -0.01 0.22 0.88 -0.75 4.36 4.69 3hg1D1 GLN 80 HB2 0.02 -0.10 0.05 -0.04 2.15 2.08 3hg1D1 GLN 80 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3hg1D1 GLN 80 HG2 -0.03 0.10 0.02 -0.04 2.40 2.45 3hg1D1 GLN 80 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 3hg1D1 GLN 80 HE21 -0.03 -0.08 -0.06 -0.04 6.97 6.76 3hg1D1 GLN 80 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 3hg1D1 PRO 81 HA 0.03 0.20 0.48 -0.51 4.44 4.64 3hg1D1 PRO 81 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 3hg1D1 PRO 81 HB3 0.00 0.13 0.14 -0.04 2.02 2.26 3hg1D1 PRO 81 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 3hg1D1 PRO 81 HG3 -0.02 0.07 0.05 -0.04 2.03 2.10 3hg1D1 PRO 81 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 3hg1D1 PRO 81 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 3hg1D1 SER 82 H 0.04 0.07 -0.39 -0.55 8.46 7.63 3hg1D1 SER 82 HA 0.08 0.18 0.56 -0.75 4.49 4.55 3hg1D1 SER 82 HB2 0.05 0.05 0.11 -0.04 3.95 4.12 3hg1D1 SER 82 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 3hg1D1 ASP 83 H 0.10 0.47 -0.40 -0.55 8.40 8.03 3hg1D1 ASP 83 HA 0.24 0.11 0.52 -0.75 4.63 4.75 3hg1D1 ASP 83 HB2 0.08 0.13 0.02 -0.04 2.71 2.90 3hg1D1 ASP 83 HB3 0.18 -0.03 0.01 -0.04 2.70 2.82 3hg1D1 SER 84 H 0.14 0.20 -0.40 -0.55 8.46 7.85 3hg1D1 SER 84 HA 0.16 -0.03 0.26 -0.75 4.49 4.12 3hg1D1 SER 84 HB2 0.12 0.07 0.18 -0.04 3.95 4.27 3hg1D1 SER 84 HB3 0.10 0.06 0.13 -0.04 3.93 4.18 3hg1D1 ALA 85 H 0.16 0.32 0.42 -0.55 8.40 8.75 3hg1D1 ALA 85 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 3hg1D1 ALA 85 HB3 -0.40 0.14 -0.06 -0.04 1.41 1.06 3hg1D1 THR 86 H -0.20 0.70 0.34 -0.55 8.28 8.57 3hg1D1 THR 86 HA 0.09 0.22 0.94 -0.75 4.39 4.88 3hg1D1 THR 86 HB -0.04 0.01 0.12 -0.04 4.32 4.37 3hg1D1 THR 86 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.97 3hg1D1 TYR 87 H 0.35 0.58 0.25 -0.55 8.29 8.92 3hg1D1 TYR 87 HA 0.20 0.31 1.11 -0.75 4.56 5.43 3hg1D1 TYR 87 HB2 0.22 -0.00 0.16 -0.04 3.06 3.39 3hg1D1 TYR 87 HB3 0.38 -0.01 -0.06 -0.04 2.98 3.25 3hg1D1 TYR 87 HD2 0.06 0.07 -0.11 -0.04 7.15 7.13 3hg1D1 TYR 87 HE2 0.04 -0.00 -0.11 -0.04 6.85 6.74 3hg1D1 LEU 88 H 0.32 0.71 0.25 -0.55 8.37 9.10 3hg1D1 LEU 88 HA 0.22 0.01 0.89 -0.75 4.35 4.71 3hg1D1 LEU 88 HB2 0.30 -0.06 0.03 -0.04 1.64 1.87 3hg1D1 LEU 88 HB3 0.32 0.06 -0.08 -0.04 1.64 1.91 3hg1D1 LEU 88 HG 0.11 0.06 -0.17 -0.04 1.64 1.60 3hg1D1 LEU 88 HD13 0.09 -0.04 -0.50 -0.04 0.93 0.44 3hg1D1 LEU 88 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 3hg1D1 CYS 89 H -0.03 0.08 0.22 -0.55 8.50 8.22 3hg1D1 CYS 89 HA -0.83 0.30 0.84 -0.75 4.58 4.14 3hg1D1 CYS 89 HB2 -1.22 0.07 0.00 -0.04 2.97 1.78 3hg1D1 CYS 89 HB3 -0.28 -0.13 0.12 -0.04 2.97 2.64 3hg1D1 ALA 90 H -0.26 0.54 0.29 -0.55 8.40 8.43 3hg1D1 ALA 90 HA -0.40 0.38 0.98 -0.75 4.34 4.55 3hg1D1 ALA 90 HB3 -0.47 -0.03 -0.18 -0.04 1.41 0.69 3hg1D1 VAL 91 H -0.26 0.64 0.29 -0.55 8.24 8.37 3hg1D1 VAL 91 HA -0.27 0.23 1.20 -0.75 4.13 4.53 3hg1D1 VAL 91 HB -0.11 0.03 0.13 -0.04 2.12 2.13 3hg1D1 VAL 91 HG13 -0.33 -0.01 -0.23 -0.04 0.97 0.36 3hg1D1 VAL 91 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 3hg1D1 ASN 92 H -0.21 0.68 0.31 -0.55 8.53 8.76 3hg1D1 ASN 92 HA -0.11 0.36 0.78 -0.75 4.76 5.03 3hg1D1 ASN 92 HB2 0.22 -0.03 0.01 -0.04 2.88 3.04 3hg1D1 ASN 92 HB3 -0.11 -0.03 0.26 -0.04 2.79 2.87 3hg1D1 ASN 92 HD21 -0.07 -0.00 -0.10 -0.04 7.03 6.81 3hg1D1 ASN 92 HD22 -0.06 0.01 -0.09 -0.04 7.74 7.56 3hg1D1 VAL 93 H -0.11 0.71 0.42 -0.55 8.24 8.72 3hg1D1 VAL 93 HA -0.10 0.10 0.70 -0.75 4.13 4.07 3hg1D1 VAL 93 HB -0.13 -0.01 -0.25 -0.04 2.12 1.69 3hg1D1 VAL 93 HG13 -0.05 0.05 -0.09 -0.04 0.97 0.83 3hg1D1 VAL 93 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.76 3hg1D1 ALA 94 H -0.04 0.17 0.09 -0.55 8.40 8.07 3hg1D1 ALA 94 HA -0.03 0.03 0.31 -0.75 4.34 3.91 3hg1D1 ALA 94 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 3hg1D1 GLY 95 H -0.05 0.03 -0.20 -0.55 8.43 7.67 3hg1D1 GLY 95 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.65 3hg1D1 GLY 95 HA3 -0.03 0.05 0.32 -0.51 4.01 3.83 3hg1D1 LYS 96 H -0.06 0.18 -0.35 -0.55 8.42 7.63 3hg1D1 LYS 96 HA -0.05 0.05 0.37 -0.75 4.32 3.94 3hg1D1 LYS 96 HB2 -0.03 -0.11 0.14 -0.04 1.87 1.83 3hg1D1 LYS 96 HB3 -0.03 0.18 -0.15 -0.04 1.79 1.75 3hg1D1 LYS 96 HG2 -0.03 0.22 -0.20 -0.04 1.46 1.41 3hg1D1 LYS 96 HG3 -0.04 -0.09 -0.41 -0.04 1.46 0.88 3hg1D1 LYS 96 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3hg1D1 LYS 96 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 3hg1D1 LYS 96 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 3hg1D1 LYS 96 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.75 3hg1D1 SER 97 H -0.05 0.23 0.12 -0.55 8.46 8.21 3hg1D1 SER 97 HA -0.17 0.23 0.86 -0.75 4.49 4.65 3hg1D1 SER 97 HB2 -0.08 0.02 0.04 -0.04 3.95 3.89 3hg1D1 SER 97 HB3 -0.52 -0.01 -0.19 -0.04 3.93 3.17 3hg1D1 THR 98 H -0.18 0.61 0.30 -0.55 8.28 8.47 3hg1D1 THR 98 HA 0.04 0.17 0.93 -0.75 4.39 4.77 3hg1D1 THR 98 HB -0.06 -0.05 0.14 -0.04 4.32 4.31 3hg1D1 THR 98 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 3hg1D1 PHE 99 H 0.24 0.19 0.19 -0.55 8.34 8.40 3hg1D1 PHE 99 HA -0.04 0.25 1.07 -0.75 4.62 5.14 3hg1D1 PHE 99 HB2 -0.06 -0.01 0.05 -0.04 3.15 3.10 3hg1D1 PHE 99 HB3 -0.05 0.15 0.06 -0.04 3.06 3.18 3hg1D1 PHE 99 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.04 3hg1D1 PHE 99 HE2 -0.42 0.01 -0.16 -0.04 7.38 6.77 3hg1D1 PHE 99 HZ -0.49 -0.01 -0.14 -0.04 7.32 6.63 3hg1D1 GLY 100 H 0.10 0.37 0.31 -0.55 8.43 8.66 3hg1D1 GLY 100 HA2 0.06 0.34 0.83 -0.51 4.01 4.73 3hg1D1 GLY 100 HA3 0.05 -0.11 0.36 -0.51 4.01 3.80 3hg1D1 ASP 101 H 0.06 0.19 0.20 -0.55 8.40 8.31 3hg1D1 ASP 101 HA 0.05 0.12 0.48 -0.75 4.63 4.52 3hg1D1 ASP 101 HB2 0.05 0.04 0.14 -0.04 2.71 2.89 3hg1D1 ASP 101 HB3 0.04 0.02 0.21 -0.04 2.70 2.93 3hg1D1 GLY 102 H 0.09 -0.18 -0.81 -0.55 8.43 6.99 3hg1D1 GLY 102 HA2 0.16 0.02 0.30 -0.51 4.01 3.98 3hg1D1 GLY 102 HA3 0.10 0.12 0.27 -0.51 4.01 3.99 3hg1D1 THR 103 H 0.22 0.33 0.16 -0.55 8.28 8.44 3hg1D1 THR 103 HA 0.12 0.41 0.91 -0.75 4.39 5.08 3hg1D1 THR 103 HB 0.16 -0.26 -0.06 -0.04 4.32 4.12 3hg1D1 THR 103 HG23 0.31 0.01 0.13 -0.04 1.22 1.64 3hg1D1 THR 104 H 0.10 0.77 0.35 -0.55 8.28 8.95 3hg1D1 THR 104 HA 0.13 0.08 0.63 -0.75 4.39 4.47 3hg1D1 THR 104 HB 0.07 -0.05 0.18 -0.04 4.32 4.48 3hg1D1 THR 104 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 3hg1D1 LEU 105 H 0.17 0.80 0.53 -0.55 8.37 9.33 3hg1D1 LEU 105 HA 0.09 0.04 0.99 -0.75 4.35 4.72 3hg1D1 LEU 105 HB2 0.15 0.01 -0.03 -0.04 1.64 1.73 3hg1D1 LEU 105 HB3 0.41 0.06 0.19 -0.04 1.64 2.26 3hg1D1 LEU 105 HG 0.10 -0.07 -0.38 -0.04 1.64 1.25 3hg1D1 LEU 105 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hg1D1 LEU 105 HD23 -0.06 0.05 -0.19 -0.04 0.89 0.66 3hg1D1 THR 106 H 0.05 0.36 0.11 -0.55 8.28 8.26 3hg1D1 THR 106 HA 0.07 0.08 0.82 -0.75 4.39 4.61 3hg1D1 THR 106 HB 0.05 0.16 0.17 -0.04 4.32 4.66 3hg1D1 THR 106 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.05 3hg1D1 VAL 107 H 0.06 0.17 0.02 -0.55 8.24 7.94 3hg1D1 VAL 107 HA 0.01 0.30 0.74 -0.75 4.13 4.43 3hg1D1 VAL 107 HB 0.03 -0.10 0.03 -0.04 2.12 2.04 3hg1D1 VAL 107 HG13 -0.00 -0.02 -0.65 -0.04 0.97 0.26 3hg1D1 VAL 107 HG23 0.02 0.01 -0.25 -0.04 0.95 0.70 3hg1D1 LYS 108 H 0.01 0.22 0.15 -0.55 8.42 8.25 3hg1D1 LYS 108 HA 0.01 0.03 0.44 -0.75 4.32 4.05 3hg1D1 LYS 108 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 3hg1D1 LYS 108 HB3 0.01 0.10 0.05 -0.04 1.79 1.91 3hg1D1 LYS 108 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 3hg1D1 LYS 108 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 3hg1D1 LYS 108 HD2 0.04 0.20 0.04 -0.04 1.69 1.93 3hg1D1 LYS 108 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 3hg1D1 LYS 108 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 3hg1D1 LYS 108 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 3hg1D1 PRO 109 HA -0.03 0.08 0.45 -0.51 4.44 4.44 3hg1D1 PRO 109 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 3hg1D1 PRO 109 HB3 -0.06 0.01 0.13 -0.04 2.02 2.05 3hg1D1 PRO 109 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.91 3hg1D1 PRO 109 HG3 -0.03 0.07 0.10 -0.04 2.03 2.12 3hg1D1 PRO 109 HD2 -0.02 0.10 0.11 -0.04 3.68 3.83 3hg1D1 PRO 109 HD3 -0.00 0.15 0.26 -0.04 3.65 4.01 3hg1D1 ASN 110 H -0.07 0.19 0.09 -0.55 8.53 8.19 3hg1D1 ASN 110 HA -0.04 0.14 0.84 -0.75 4.76 4.95 3hg1D1 ASN 110 HB2 -0.03 0.11 -0.10 -0.04 2.88 2.81 3hg1D1 ASN 110 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.79 3hg1D1 ASN 110 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 3hg1D1 ASN 110 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 3hg1D1 ILE 111 H -0.06 0.09 0.05 -0.55 8.25 7.78 3hg1D1 ILE 111 HA -0.16 0.15 0.69 -0.75 4.18 4.10 3hg1D1 ILE 111 HB -0.06 -0.12 0.19 -0.04 1.89 1.86 3hg1D1 ILE 111 HG12 -0.10 -0.15 -0.00 -0.04 1.49 1.19 3hg1D1 ILE 111 HG13 -0.16 0.37 -0.05 -0.04 1.21 1.32 3hg1D1 ILE 111 HG23 -0.12 0.03 -0.25 -0.04 0.93 0.55 3hg1D1 ILE 111 HD13 -0.24 0.02 -0.20 -0.04 0.88 0.43 3hg1D1 GLN 112 H -0.09 0.22 0.18 -0.55 8.47 8.23 3hg1D1 GLN 112 HA -0.02 0.02 0.31 -0.75 4.36 3.91 3hg1D1 GLN 112 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 3hg1D1 GLN 112 HB3 -0.03 0.00 0.14 -0.04 2.02 2.09 3hg1D1 GLN 112 HG2 -0.05 -0.04 0.14 -0.04 2.40 2.41 3hg1D1 GLN 112 HG3 0.01 0.08 0.02 -0.04 2.39 2.45 3hg1D1 GLN 112 HE21 0.08 0.02 0.04 -0.04 6.97 7.07 3hg1D1 GLN 112 HE22 0.12 0.03 0.06 -0.04 7.69 7.85 3hg1D1 ASN 113 H -0.02 0.07 -0.26 -0.55 8.53 7.78 3hg1D1 ASN 113 HA 0.02 0.15 0.71 -0.75 4.76 4.88 3hg1D1 ASN 113 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 3hg1D1 ASN 113 HB3 0.02 0.03 -0.08 -0.04 2.79 2.72 3hg1D1 ASN 113 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 3hg1D1 ASN 113 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 3hg1D1 PRO 114 HA 0.01 0.07 0.17 -0.51 4.44 4.17 3hg1D1 PRO 114 HB2 0.05 0.06 0.13 -0.04 2.28 2.48 3hg1D1 PRO 114 HB3 0.06 -0.08 0.22 -0.04 2.02 2.18 3hg1D1 PRO 114 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 3hg1D1 PRO 114 HG3 0.02 -0.10 0.11 -0.04 2.03 2.02 3hg1D1 PRO 114 HD2 0.02 0.13 0.10 -0.04 3.68 3.89 3hg1D1 PRO 114 HD3 -0.00 0.38 -0.19 -0.04 3.65 3.80 3hg1D1 ASP 115 H 0.08 0.07 0.30 -0.55 8.40 8.30 3hg1D1 ASP 115 HA 0.07 -0.04 0.30 -0.75 4.63 4.21 3hg1D1 ASP 115 HB2 0.09 0.53 0.82 -0.04 2.71 4.11 3hg1D1 ASP 115 HB3 0.11 -0.08 0.01 -0.04 2.70 2.71 3hg1D1 PRO 116 HA 0.17 0.07 0.32 -0.51 4.44 4.49 3hg1D1 PRO 116 HB2 0.16 0.33 0.25 -0.04 2.28 2.97 3hg1D1 PRO 116 HB3 0.35 -0.00 0.07 -0.04 2.02 2.39 3hg1D1 PRO 116 HG2 0.13 0.10 0.18 -0.04 2.03 2.39 3hg1D1 PRO 116 HG3 0.20 -0.16 0.23 -0.04 2.03 2.26 3hg1D1 PRO 116 HD2 0.09 0.19 0.30 -0.04 3.68 4.22 3hg1D1 PRO 116 HD3 0.10 -0.30 0.44 -0.04 3.65 3.84 3hg1D1 ALA 117 H 0.18 0.38 0.31 -0.55 8.40 8.72 3hg1D1 ALA 117 HA -0.04 0.11 0.70 -0.75 4.34 4.35 3hg1D1 ALA 117 HB3 -0.21 0.01 0.02 -0.04 1.41 1.19 3hg1D1 VAL 118 H -0.17 0.62 0.17 -0.55 8.24 8.31 3hg1D1 VAL 118 HA 0.16 0.29 1.26 -0.75 4.13 5.08 3hg1D1 VAL 118 HB -0.06 0.00 0.13 -0.04 2.12 2.15 3hg1D1 VAL 118 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.67 3hg1D1 VAL 118 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.72 3hg1D1 TYR 119 H 0.21 0.38 0.28 -0.55 8.29 8.61 3hg1D1 TYR 119 HA 0.06 0.21 0.78 -0.75 4.56 4.85 3hg1D1 TYR 119 HB2 0.07 -0.06 0.02 -0.04 3.06 3.05 3hg1D1 TYR 119 HB3 0.05 -0.02 0.13 -0.04 2.98 3.10 3hg1D1 TYR 119 HD2 0.06 0.02 0.01 -0.04 7.15 7.20 3hg1D1 TYR 119 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.80 3hg1D1 GLN 120 H 0.18 0.23 0.24 -0.55 8.47 8.58 3hg1D1 GLN 120 HA 0.16 0.18 1.17 -0.75 4.36 5.12 3hg1D1 GLN 120 HB2 0.14 0.05 -0.02 -0.04 2.15 2.28 3hg1D1 GLN 120 HB3 0.09 0.05 -0.07 -0.04 2.02 2.05 3hg1D1 GLN 120 HG2 0.08 -0.03 0.07 -0.04 2.40 2.49 3hg1D1 GLN 120 HG3 0.09 -0.05 -0.29 -0.04 2.39 2.10 3hg1D1 GLN 120 HE21 0.07 0.00 -0.06 -0.04 6.97 6.94 3hg1D1 GLN 120 HE22 0.06 -0.06 -0.08 -0.04 7.69 7.57 3hg1D1 LEU 121 H 0.13 0.59 0.30 -0.55 8.37 8.84 3hg1D1 LEU 121 HA 0.07 0.14 0.96 -0.75 4.35 4.76 3hg1D1 LEU 121 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 3hg1D1 LEU 121 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 3hg1D1 LEU 121 HG 0.03 0.02 -0.04 -0.04 1.64 1.62 3hg1D1 LEU 121 HD13 0.11 -0.02 -0.37 -0.04 0.93 0.61 3hg1D1 LEU 121 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 3hg1D1 ARG 122 H 0.04 0.15 0.18 -0.55 8.46 8.27 3hg1D1 ARG 122 HA 0.05 0.11 0.71 -0.75 4.34 4.46 3hg1D1 ARG 122 HB2 0.04 0.03 0.04 -0.04 1.90 1.96 3hg1D1 ARG 122 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 3hg1D1 ARG 122 HG2 0.02 0.00 -0.07 -0.04 1.67 1.59 3hg1D1 ARG 122 HG3 0.02 0.16 -0.25 -0.04 1.67 1.56 3hg1D1 ARG 122 HD2 0.03 -0.09 0.11 -0.04 3.22 3.23 3hg1D1 ARG 122 HD3 0.04 -0.01 0.07 -0.04 3.22 3.29 3hg1D1 ASP 123 H 0.02 0.23 0.17 -0.55 8.40 8.27 3hg1D1 ASP 123 HA -0.01 0.01 0.43 -0.75 4.63 4.31 3hg1D1 ASP 123 HB2 -0.01 0.28 0.19 -0.04 2.71 3.13 3hg1D1 ASP 123 HB3 0.00 0.14 0.19 -0.04 2.70 2.99 3hg1D1 SER 124 H -0.00 0.24 0.22 -0.55 8.46 8.37 3hg1D1 SER 124 HA -0.00 -0.03 0.31 -0.75 4.49 4.02 3hg1D1 SER 124 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 3hg1D1 SER 124 HB3 -0.00 0.04 0.18 -0.04 3.93 4.11 3hg1D1 LYS 125 H -0.00 0.18 0.49 -0.55 8.42 8.54 3hg1D1 LYS 125 HA -0.00 -0.06 0.31 -0.75 4.32 3.81 3hg1D1 LYS 125 HB2 -0.01 0.85 1.14 -0.04 1.87 3.81 3hg1D1 LYS 125 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 3hg1D1 LYS 125 HG2 -0.01 -0.05 0.13 -0.04 1.46 1.49 3hg1D1 LYS 125 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 3hg1D1 LYS 125 HD2 -0.01 0.06 0.09 -0.04 1.69 1.79 3hg1D1 LYS 125 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.65 3hg1D1 LYS 125 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 3hg1D1 LYS 125 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3hg1D1 SER 126 H 0.00 -0.02 0.17 -0.55 8.46 8.07 3hg1D1 SER 126 HA 0.00 -0.05 0.40 -0.75 4.49 4.08 3hg1D1 SER 126 HB2 -0.00 0.30 0.69 -0.04 3.95 4.90 3hg1D1 SER 126 HB3 -0.01 -0.03 -0.13 -0.04 3.93 3.73 3hg1D1 SER 127 H 0.01 0.19 0.19 -0.55 8.46 8.30 3hg1D1 SER 127 HA 0.02 0.16 0.94 -0.75 4.49 4.85 3hg1D1 SER 127 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 3hg1D1 SER 127 HB3 0.02 0.04 0.02 -0.04 3.93 3.98 3hg1D1 ASP 128 H 0.04 0.19 -0.05 -0.55 8.40 8.02 3hg1D1 ASP 128 HA 0.04 0.04 0.35 -0.75 4.63 4.31 3hg1D1 ASP 128 HB2 0.03 0.16 0.53 -0.04 2.71 3.38 3hg1D1 ASP 128 HB3 0.02 -0.09 0.03 -0.04 2.70 2.62 3hg1D1 LYS 129 H 0.02 0.16 -0.24 -0.55 8.42 7.80 3hg1D1 LYS 129 HA 0.03 0.13 0.63 -0.75 4.32 4.36 3hg1D1 LYS 129 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 3hg1D1 LYS 129 HB3 -0.02 0.03 0.00 -0.04 1.79 1.77 3hg1D1 LYS 129 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 3hg1D1 LYS 129 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 3hg1D1 LYS 129 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3hg1D1 LYS 129 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 3hg1D1 LYS 129 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3hg1D1 LYS 129 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hg1D1 SER 130 H 0.08 0.33 0.27 -0.55 8.46 8.59 3hg1D1 SER 130 HA 0.06 0.15 0.93 -0.75 4.49 4.87 3hg1D1 SER 130 HB2 0.11 0.23 0.10 -0.04 3.95 4.35 3hg1D1 SER 130 HB3 0.08 -0.17 -0.14 -0.04 3.93 3.66 3hg1D1 VAL 131 H 0.13 0.50 0.31 -0.55 8.24 8.63 3hg1D1 VAL 131 HA 0.29 0.20 1.17 -0.75 4.13 5.03 3hg1D1 VAL 131 HB 0.13 -0.06 0.03 -0.04 2.12 2.18 3hg1D1 VAL 131 HG13 0.33 0.09 -0.08 -0.04 0.97 1.27 3hg1D1 VAL 131 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.71 3hg1D1 CYS 132 H 0.41 0.81 0.46 -0.55 8.50 9.63 3hg1D1 CYS 132 HA 0.20 0.19 1.09 -0.75 4.58 5.31 3hg1D1 CYS 132 HB2 0.31 -0.04 0.17 -0.04 2.97 3.37 3hg1D1 CYS 132 HB3 0.12 0.06 -0.02 -0.04 2.97 3.09 3hg1D1 LEU 133 H 0.20 1.02 0.38 -0.55 8.37 9.42 3hg1D1 LEU 133 HA 0.23 0.26 1.19 -0.75 4.35 5.27 3hg1D1 LEU 133 HB2 0.17 -0.04 -0.07 -0.04 1.64 1.65 3hg1D1 LEU 133 HB3 0.23 -0.04 0.05 -0.04 1.64 1.83 3hg1D1 LEU 133 HG 0.24 -0.04 -0.26 -0.04 1.64 1.54 3hg1D1 LEU 133 HD13 0.16 0.02 -0.07 -0.04 0.93 1.00 3hg1D1 LEU 133 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 3hg1D1 PHE 134 H 0.31 0.57 0.28 -0.55 8.34 8.94 3hg1D1 PHE 134 HA 0.11 0.30 1.09 -0.75 4.62 5.37 3hg1D1 PHE 134 HB2 0.02 -0.04 -0.03 -0.04 3.15 3.06 3hg1D1 PHE 134 HB3 0.07 -0.04 0.14 -0.04 3.06 3.19 3hg1D1 PHE 134 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.03 3hg1D1 PHE 134 HE2 -0.37 -0.02 -0.14 -0.04 7.38 6.81 3hg1D1 PHE 134 HZ -0.19 -0.02 -0.07 -0.04 7.32 7.00 3hg1D1 THR 135 H 0.15 0.63 0.33 -0.55 8.28 8.85 3hg1D1 THR 135 HA -0.13 0.19 1.09 -0.75 4.39 4.79 3hg1D1 THR 135 HB 0.08 -0.06 -0.10 -0.04 4.32 4.19 3hg1D1 THR 135 HG23 0.22 0.02 -0.11 -0.04 1.22 1.31 3hg1D1 ASP 136 H -0.19 0.38 0.27 -0.55 8.40 8.31 3hg1D1 ASP 136 HA -0.11 -0.05 0.35 -0.75 4.63 4.06 3hg1D1 ASP 136 HB2 0.11 0.25 -0.18 -0.04 2.71 2.84 3hg1D1 ASP 136 HB3 0.13 0.03 0.03 -0.04 2.70 2.84 3hg1D1 PHE 137 H -0.71 0.04 -0.46 -0.55 8.34 6.66 3hg1D1 PHE 137 HA -0.05 0.07 0.72 -0.75 4.62 4.61 3hg1D1 PHE 137 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 3hg1D1 PHE 137 HB3 -0.42 0.03 -0.05 -0.04 3.06 2.58 3hg1D1 PHE 137 HD2 -0.72 0.26 -0.38 -0.04 7.28 6.40 3hg1D1 PHE 137 HE2 -0.18 0.08 -0.18 -0.04 7.38 7.07 3hg1D1 PHE 137 HZ -0.05 -0.11 -0.16 -0.04 7.32 6.96 3hg1D1 ASP 138 H 0.18 0.12 0.20 -0.55 8.40 8.36 3hg1D1 ASP 138 HA 0.02 0.01 0.43 -0.75 4.63 4.34 3hg1D1 ASP 138 HB2 0.08 0.02 0.23 -0.04 2.71 2.99 3hg1D1 ASP 138 HB3 0.12 0.24 0.20 -0.04 2.70 3.21 3hg1D1 SER 139 H 0.00 0.05 0.18 -0.55 8.46 8.14 3hg1D1 SER 139 HA 0.02 0.10 0.28 -0.75 4.49 4.13 3hg1D1 SER 139 HB2 -0.04 -0.22 -0.08 -0.04 3.95 3.57 3hg1D1 SER 139 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 3hg1D1 GLN 140 H 0.08 -0.06 -0.59 -0.55 8.47 7.35 3hg1D1 GLN 140 HA 0.06 0.10 0.71 -0.75 4.36 4.48 3hg1D1 GLN 140 HB2 0.04 -0.01 0.01 -0.04 2.15 2.15 3hg1D1 GLN 140 HB3 0.04 -0.02 0.01 -0.04 2.02 2.00 3hg1D1 GLN 140 HG2 0.06 -0.08 0.05 -0.04 2.40 2.39 3hg1D1 GLN 140 HG3 0.07 0.06 -0.16 -0.04 2.39 2.32 3hg1D1 GLN 140 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 3hg1D1 GLN 140 HE22 0.05 -0.00 0.01 -0.04 7.69 7.70 3hg1D1 THR 141 H 0.06 0.07 -0.08 -0.55 8.28 7.79 3hg1D1 THR 141 HA 0.02 -0.07 0.33 -0.75 4.39 3.91 3hg1D1 THR 141 HB 0.11 0.10 -0.15 -0.04 4.32 4.35 3hg1D1 THR 141 HG23 -0.10 -0.03 -0.24 -0.04 1.22 0.81 3hg1D1 ASN 142 H -0.00 0.12 0.12 -0.55 8.53 8.22 3hg1D1 ASN 142 HA 0.02 0.16 0.85 -0.75 4.76 5.04 3hg1D1 ASN 142 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 3hg1D1 ASN 142 HB3 0.01 0.06 -0.03 -0.04 2.79 2.79 3hg1D1 ASN 142 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 3hg1D1 ASN 142 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 3hg1D1 VAL 143 H -0.00 0.08 0.13 -0.55 8.24 7.91 3hg1D1 VAL 143 HA -0.11 0.17 0.64 -0.75 4.13 4.08 3hg1D1 VAL 143 HB 0.01 -0.16 0.23 -0.04 2.12 2.16 3hg1D1 VAL 143 HG13 -0.03 0.09 -0.11 -0.04 0.97 0.88 3hg1D1 VAL 143 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3hg1D1 SER 144 H -0.16 0.25 0.18 -0.55 8.46 8.19 3hg1D1 SER 144 HA -0.02 -0.04 0.45 -0.75 4.49 4.13 3hg1D1 SER 144 HB2 0.09 -0.04 0.08 -0.04 3.95 4.04 3hg1D1 SER 144 HB3 0.02 -0.05 0.10 -0.04 3.93 3.96 3hg1D1 GLN 145 H 0.01 0.00 0.14 -0.55 8.47 8.08 3hg1D1 GLN 145 HA -0.04 0.12 0.42 -0.75 4.36 4.12 3hg1D1 GLN 145 HB2 0.00 -0.01 0.19 -0.04 2.15 2.29 3hg1D1 GLN 145 HB3 0.01 -0.00 0.15 -0.04 2.02 2.13 3hg1D1 GLN 145 HG2 0.04 -0.07 0.08 -0.04 2.40 2.40 3hg1D1 GLN 145 HG3 0.05 0.05 -0.22 -0.04 2.39 2.23 3hg1D1 GLN 145 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 3hg1D1 GLN 145 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 3hg1D1 SER 146 H -0.04 0.11 0.19 -0.55 8.46 8.18 3hg1D1 SER 146 HA 0.06 0.21 0.85 -0.75 4.49 4.87 3hg1D1 SER 146 HB2 -0.09 -0.01 -0.07 -0.04 3.95 3.74 3hg1D1 SER 146 HB3 -0.12 0.03 0.07 -0.04 3.93 3.87 3hg1D1 LYS 147 H 0.05 0.15 0.11 -0.55 8.42 8.17 3hg1D1 LYS 147 HA -0.01 0.17 0.84 -0.75 4.32 4.56 3hg1D1 LYS 147 HB2 0.02 0.05 -0.02 -0.04 1.87 1.87 3hg1D1 LYS 147 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 3hg1D1 LYS 147 HG2 -0.02 0.04 0.10 -0.04 1.46 1.55 3hg1D1 LYS 147 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 3hg1D1 LYS 147 HD2 -0.02 0.16 0.01 -0.04 1.69 1.79 3hg1D1 LYS 147 HD3 -0.03 -9.35 0.43 -0.04 1.68 -7.30 3hg1D1 LYS 147 HE2 -0.02 0.05 0.04 -0.04 2.99 3.02 3hg1D1 LYS 147 HE3 -0.02 0.03 0.07 -0.04 2.99 3.04 3hg1D1 ASP 148 H -0.03 0.13 0.14 -0.55 8.40 8.10 3hg1D1 ASP 148 HA -0.04 0.00 0.34 -0.75 4.63 4.17 3hg1D1 ASP 148 HB2 -0.03 0.06 -0.16 -0.04 2.71 2.53 3hg1D1 ASP 148 HB3 -0.04 0.02 0.26 -0.04 2.70 2.91 3hg1D1 SER 149 H -0.07 -0.08 -0.51 -0.55 8.46 7.25 3hg1D1 SER 149 HA -0.24 0.17 0.17 -0.75 4.49 3.84 3hg1D1 SER 149 HB2 -0.07 -0.08 -0.01 -0.04 3.95 3.75 3hg1D1 SER 149 HB3 -0.13 -0.01 0.15 -0.04 3.93 3.90 3hg1D1 ASP 150 HA -0.17 0.00 0.67 -0.75 4.63 4.38 3hg1D1 ASP 150 HB2 -0.07 -0.09 0.16 -0.04 2.71 2.67 3hg1D1 ASP 150 HB3 -0.08 -0.06 0.13 -0.04 2.70 2.65 3hg1D1 VAL 151 H -0.32 0.35 -0.03 -0.55 8.24 7.69 3hg1D1 VAL 151 HA -0.39 0.09 0.97 -0.75 4.13 4.04 3hg1D1 VAL 151 HB -0.09 -0.08 -0.05 -0.04 2.12 1.86 3hg1D1 VAL 151 HG13 -0.10 0.01 -0.04 -0.04 0.97 0.80 3hg1D1 VAL 151 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 3hg1D1 TYR 152 H -0.62 0.96 0.42 -0.55 8.29 8.50 3hg1D1 TYR 152 HA -0.43 0.16 0.99 -0.75 4.56 4.52 3hg1D1 TYR 152 HB2 -2.75 -0.08 0.05 -0.04 3.06 0.25 3hg1D1 TYR 152 HB3 -0.92 -0.00 -0.04 -0.04 2.98 1.98 3hg1D1 TYR 152 HD2 -0.22 -0.03 -0.09 -0.04 7.15 6.76 3hg1D1 TYR 152 HE2 0.06 -0.05 -0.05 -0.04 6.85 6.78 3hg1D1 ILE 153 H -0.26 0.24 0.20 -0.55 8.25 7.88 3hg1D1 ILE 153 HA -0.24 0.28 1.23 -0.75 4.18 4.70 3hg1D1 ILE 153 HB -0.12 -0.09 -0.06 -0.04 1.89 1.57 3hg1D1 ILE 153 HG12 -0.05 0.12 -0.41 -0.04 1.49 1.11 3hg1D1 ILE 153 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.11 3hg1D1 ILE 153 HG23 -0.12 0.01 -0.01 -0.04 0.93 0.76 3hg1D1 ILE 153 HD13 -0.12 0.02 -0.09 -0.04 0.88 0.65 3hg1D1 THR 154 H 0.02 0.74 0.39 -0.55 8.28 8.89 3hg1D1 THR 154 HA 0.04 0.09 0.77 -0.75 4.39 4.54 3hg1D1 THR 154 HB 0.13 0.04 0.15 -0.04 4.32 4.60 3hg1D1 THR 154 HG23 0.28 -0.00 -0.03 -0.04 1.22 1.43 3hg1D1 ASP 155 H 0.06 0.05 0.19 -0.55 8.40 8.16 3hg1D1 ASP 155 HA 0.05 0.14 0.57 -0.75 4.63 4.64 3hg1D1 ASP 155 HB2 0.05 -0.00 0.15 -0.04 2.71 2.86 3hg1D1 ASP 155 HB3 0.06 0.00 0.10 -0.04 2.70 2.83 3hg1D1 LYS 156 H 0.10 0.02 0.20 -0.55 8.42 8.19 3hg1D1 LYS 156 HA 0.20 0.32 0.44 -0.75 4.32 4.52 3hg1D1 LYS 156 HB2 0.33 -0.09 -0.00 -0.04 1.87 2.07 3hg1D1 LYS 156 HB3 0.35 0.03 0.07 -0.04 1.79 2.19 3hg1D1 LYS 156 HG2 0.12 -0.09 0.16 -0.04 1.46 1.61 3hg1D1 LYS 156 HG3 0.12 -0.02 -0.03 -0.04 1.46 1.49 3hg1D1 LYS 156 HD2 0.28 -0.01 -0.05 -0.04 1.69 1.87 3hg1D1 LYS 156 HD3 0.23 0.14 0.07 -0.04 1.68 2.07 3hg1D1 LYS 156 HE2 0.09 -0.09 0.04 -0.04 2.99 2.98 3hg1D1 LYS 156 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.99 3hg1D1 CYS 157 H 0.09 0.51 0.42 -0.55 8.50 8.98 3hg1D1 CYS 157 HA 0.05 0.11 0.91 -0.75 4.58 4.89 3hg1D1 CYS 157 HB2 0.07 0.10 -0.05 -0.04 2.97 3.04 3hg1D1 CYS 157 HB3 0.05 -0.04 0.14 -0.04 2.97 3.09 3hg1D1 VAL 158 H 0.01 0.18 0.12 -0.55 8.24 8.00 3hg1D1 VAL 158 HA -0.08 0.23 0.73 -0.75 4.13 4.26 3hg1D1 VAL 158 HB -0.01 0.00 0.18 -0.04 2.12 2.24 3hg1D1 VAL 158 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 3hg1D1 VAL 158 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.87 3hg1D1 LEU 159 H -0.05 0.57 0.38 -0.55 8.37 8.73 3hg1D1 LEU 159 HA -0.01 0.11 0.68 -0.75 4.35 4.37 3hg1D1 LEU 159 HB2 0.01 0.01 -0.05 -0.04 1.64 1.56 3hg1D1 LEU 159 HB3 0.00 0.04 0.00 -0.04 1.64 1.65 3hg1D1 LEU 159 HG -0.02 0.19 0.18 -0.04 1.64 1.95 3hg1D1 LEU 159 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 3hg1D1 LEU 159 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3hg1D1 ASP 160 H -0.01 0.17 0.11 -0.55 8.40 8.12 3hg1D1 ASP 160 HA -0.01 0.02 0.34 -0.75 4.63 4.23 3hg1D1 ASP 160 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 3hg1D1 ASP 160 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.74 3hg1D1 MET 161 H -0.02 0.41 0.61 -0.55 8.47 8.92 3hg1D1 MET 161 HA 0.08 0.12 0.66 -0.75 4.52 4.62 3hg1D1 MET 161 HB2 0.04 -0.49 -0.14 -0.04 2.15 1.52 3hg1D1 MET 161 HB3 -0.06 -0.29 -2.76 -0.04 2.03 -1.12 3hg1D1 MET 161 HG2 -0.03 -0.01 -0.08 -0.04 2.63 2.47 3hg1D1 MET 161 HG3 -0.05 0.02 0.04 -0.04 2.56 2.53 3hg1D1 MET 161 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.04 3hg1D1 ARG 162 H 0.02 -0.01 -0.15 -0.55 8.46 7.76 3hg1D1 ARG 162 HA 0.01 0.05 0.32 -0.75 4.34 3.97 3hg1D1 ARG 162 HB2 0.01 -0.26 0.32 -0.04 1.90 1.93 3hg1D1 ARG 162 HB3 0.02 0.26 0.40 -0.04 1.80 2.44 3hg1D1 ARG 162 HG2 0.05 -0.27 -0.56 -0.04 1.67 0.84 3hg1D1 ARG 162 HG3 0.02 -0.13 0.03 -0.04 1.67 1.55 3hg1D1 ARG 162 HD2 0.10 1.29 0.42 -0.04 3.22 4.99 3hg1D1 ARG 162 HD3 0.13 -0.19 -0.27 -0.04 3.22 2.85 3hg1D1 SER 163 H 0.01 0.18 0.18 -0.55 8.46 8.29 3hg1D1 SER 163 HA 0.01 0.13 0.59 -0.75 4.49 4.46 3hg1D1 SER 163 HB2 0.00 0.01 0.13 -0.04 3.95 4.06 3hg1D1 SER 163 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 3hg1D1 MET 164 H 0.02 0.08 -0.09 -0.55 8.47 7.93 3hg1D1 MET 164 HA 0.01 0.08 0.35 -0.75 4.52 4.21 3hg1D1 MET 164 HB2 0.02 0.07 -0.09 -0.04 2.15 2.10 3hg1D1 MET 164 HB3 -0.01 0.05 0.09 -0.04 2.03 2.12 3hg1D1 MET 164 HG2 -0.01 0.02 0.02 -0.04 2.63 2.62 3hg1D1 MET 164 HG3 -0.00 -0.15 0.06 -0.04 2.56 2.43 3hg1D1 MET 164 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.09 3hg1D1 ASP 165 H 0.03 0.02 -1.66 -0.55 8.40 6.25 3hg1D1 ASP 165 HA 0.04 -0.01 0.22 -0.75 4.63 4.13 3hg1D1 ASP 165 HB2 0.02 0.04 0.01 -0.04 2.71 2.74 3hg1D1 ASP 165 HB3 0.04 0.06 -0.09 -0.04 2.70 2.67 3hg1D1 PHE 166 H 0.08 0.07 -0.16 -0.55 8.34 7.78 3hg1D1 PHE 166 HA -0.02 0.00 0.42 -0.75 4.62 4.26 3hg1D1 PHE 166 HB2 -0.02 0.36 0.04 -0.04 3.15 3.48 3hg1D1 PHE 166 HB3 -0.02 -0.05 -0.24 -0.04 3.06 2.71 3hg1D1 PHE 166 HD2 -0.03 0.00 -0.12 -0.04 7.28 7.09 3hg1D1 PHE 166 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.21 3hg1D1 PHE 166 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 3hg1D1 LYS 167 H -0.54 0.20 0.17 -0.55 8.42 7.69 3hg1D1 LYS 167 HA -0.16 0.16 1.04 -0.75 4.32 4.61 3hg1D1 LYS 167 HB2 -0.24 0.01 0.12 -0.04 1.87 1.73 3hg1D1 LYS 167 HB3 -0.15 0.04 0.06 -0.04 1.79 1.70 3hg1D1 LYS 167 HG2 -0.08 -0.01 -0.04 -0.04 1.46 1.29 3hg1D1 LYS 167 HG3 -0.12 -0.07 -0.04 -0.04 1.46 1.19 3hg1D1 LYS 167 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 3hg1D1 LYS 167 HD3 -0.09 0.03 0.06 -0.04 1.68 1.64 3hg1D1 LYS 167 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 3hg1D1 LYS 167 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 3hg1D1 SER 168 H -0.13 0.29 0.28 -0.55 8.46 8.36 3hg1D1 SER 168 HA -0.31 0.19 1.01 -0.75 4.49 4.63 3hg1D1 SER 168 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 3hg1D1 SER 168 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 3hg1D1 ASN 169 H -0.44 0.18 0.18 -0.55 8.53 7.90 3hg1D1 ASN 169 HA -0.25 0.14 0.69 -0.75 4.76 4.59 3hg1D1 ASN 169 HB2 -1.48 0.06 0.00 -0.04 2.88 1.42 3hg1D1 ASN 169 HB3 -0.90 0.02 -0.06 -0.04 2.79 1.80 3hg1D1 ASN 169 HD21 -0.12 -0.12 -0.16 -0.04 7.03 6.59 3hg1D1 ASN 169 HD22 -0.36 0.34 -0.37 -0.04 7.74 7.31 3hg1D1 SER 170 H -0.06 0.09 0.21 -0.55 8.46 8.15 3hg1D1 SER 170 HA 0.03 0.25 0.86 -0.75 4.49 4.88 3hg1D1 SER 170 HB2 0.03 0.04 -0.01 -0.04 3.95 3.97 3hg1D1 SER 170 HB3 0.07 0.01 -0.01 -0.04 3.93 3.96 3hg1D1 ALA 171 H 0.23 0.62 0.35 -0.55 8.40 9.06 3hg1D1 ALA 171 HA 0.17 0.20 0.70 -0.75 4.34 4.66 3hg1D1 ALA 171 HB3 0.23 0.04 -0.02 -0.04 1.41 1.62 3hg1D1 VAL 172 H 0.18 0.23 0.20 -0.55 8.24 8.30 3hg1D1 VAL 172 HA 0.24 0.33 1.23 -0.75 4.13 5.18 3hg1D1 VAL 172 HB 0.35 -0.06 0.07 -0.04 2.12 2.45 3hg1D1 VAL 172 HG13 0.45 0.01 -0.13 -0.04 0.97 1.26 3hg1D1 VAL 172 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.88 3hg1D1 ALA 173 H 0.30 0.67 0.45 -0.55 8.40 9.27 3hg1D1 ALA 173 HA -0.09 0.38 1.20 -0.75 4.34 5.08 3hg1D1 ALA 173 HB3 0.13 -0.02 0.04 -0.04 1.41 1.51 3hg1D1 TRP 174 H -0.45 0.87 0.51 -0.55 7.97 8.35 3hg1D1 TRP 174 HA -0.30 0.09 0.78 -0.75 4.62 4.44 3hg1D1 TRP 174 HB2 -0.08 0.05 0.16 -0.04 3.23 3.32 3hg1D1 TRP 174 HB3 0.01 0.01 -0.18 -0.04 3.23 3.03 3hg1D1 TRP 174 HD1 0.06 -0.03 -0.30 -0.04 7.22 6.91 3hg1D1 TRP 174 HE1 -0.34 0.02 -0.11 -0.04 10.20 9.73 3hg1D1 TRP 174 HE3 0.06 -0.06 -0.36 -0.04 7.59 7.18 3hg1D1 TRP 174 HZ2 -0.23 0.01 -0.09 -0.04 7.44 7.09 3hg1D1 TRP 174 HZ3 0.05 -0.02 -0.17 -0.04 7.13 6.95 3hg1D1 TRP 174 HH2 -0.00 0.00 -0.12 -0.04 7.19 7.03 3hg1D1 SER 175 H -0.11 0.37 0.25 -0.55 8.46 8.42 3hg1D1 SER 175 HA 0.16 0.10 0.50 -0.75 4.49 4.50 3hg1D1 SER 175 HB2 -0.33 0.06 0.32 -0.04 3.95 3.95 3hg1D1 SER 175 HB3 -0.56 -0.12 -0.11 -0.04 3.93 3.11 3hg1D1 ASN 176 H 0.10 0.28 0.13 -0.55 8.53 8.50 3hg1D1 ASN 176 HA 0.03 0.19 0.93 -0.75 4.76 5.15 3hg1D1 ASN 176 HB2 0.05 0.00 0.12 -0.04 2.88 3.01 3hg1D1 ASN 176 HB3 0.07 -0.01 0.06 -0.04 2.79 2.87 3hg1D1 ASN 176 HD21 0.09 0.02 0.07 -0.04 7.03 7.17 3hg1D1 ASN 176 HD22 0.06 -0.02 0.06 -0.04 7.74 7.80 3hg1D1 LYS 177 H 0.02 0.39 0.01 -0.55 8.42 8.29 3hg1D1 LYS 177 HA 0.04 0.15 0.72 -0.75 4.32 4.47 3hg1D1 LYS 177 HB2 0.06 -0.08 -0.15 -0.04 1.87 1.66 3hg1D1 LYS 177 HB3 0.04 0.00 -0.04 -0.04 1.79 1.75 3hg1D1 LYS 177 HG2 0.02 0.14 -0.08 -0.04 1.46 1.50 3hg1D1 LYS 177 HG3 -0.00 -0.07 -0.53 -0.04 1.46 0.81 3hg1D1 LYS 177 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 3hg1D1 LYS 177 HD3 -0.02 0.08 -0.06 -0.04 1.68 1.63 3hg1D1 LYS 177 HE2 -0.01 0.02 -0.20 -0.04 2.99 2.76 3hg1D1 LYS 177 HE3 0.06 -0.11 -0.14 -0.04 2.99 2.76 3hg1D1 SER 178 H 0.04 0.17 0.08 -0.55 8.46 8.21 3hg1D1 SER 178 HA 0.06 0.15 0.67 -0.75 4.49 4.62 3hg1D1 SER 178 HB2 0.03 -0.01 0.23 -0.04 3.95 4.15 3hg1D1 SER 178 HB3 0.04 0.04 0.08 -0.04 3.93 4.04 3hg1D1 ASP 179 H 0.10 0.41 -0.01 -0.55 8.40 8.35 3hg1D1 ASP 179 HA 0.05 0.02 0.30 -0.75 4.63 4.24 3hg1D1 ASP 179 HB2 0.05 -0.03 -0.00 -0.04 2.71 2.68 3hg1D1 ASP 179 HB3 0.04 0.25 0.42 -0.04 2.70 3.38 3hg1D1 PHE 180 H 0.19 0.07 -0.10 -0.55 8.34 7.94 3hg1D1 PHE 180 HA 0.01 -0.06 0.28 -0.75 4.62 4.10 3hg1D1 PHE 180 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 3hg1D1 PHE 180 HB3 0.04 0.09 -0.02 -0.04 3.06 3.13 3hg1D1 PHE 180 HD2 0.03 0.06 -0.25 -0.04 7.28 7.08 3hg1D1 PHE 180 HE2 0.04 0.04 -0.16 -0.04 7.38 7.26 3hg1D1 PHE 180 HZ 0.10 0.06 -0.13 -0.04 7.32 7.30 3hg1D1 ALA 181 H -0.69 -0.22 0.12 -0.55 8.40 7.06 3hg1D1 ALA 181 HA -0.05 0.06 0.35 -0.75 4.34 3.95 3hg1D1 ALA 181 HB3 -0.03 0.08 0.03 -0.04 1.41 1.44 3hg1D1 CYS 182 H -0.96 -0.16 0.05 -0.55 8.50 6.89 3hg1D1 CYS 182 HA -0.33 -0.10 0.35 -0.75 4.58 3.75 3hg1D1 CYS 182 HB2 -0.10 0.44 0.64 -0.04 2.97 3.92 3hg1D1 CYS 182 HB3 -0.08 0.06 0.03 -0.04 2.97 2.93 3hg1D1 ALA 183 H -0.22 -0.17 0.11 -0.55 8.40 7.58 3hg1D1 ALA 183 HA -0.11 0.09 0.20 -0.75 4.34 3.76 3hg1D1 ALA 183 HB3 -0.09 0.10 0.17 -0.04 1.41 1.55 3hg1D1 ASN 184 H -0.14 -0.07 0.10 -0.55 8.53 7.87 3hg1D1 ASN 184 HA 0.01 0.23 0.87 -0.75 4.76 5.12 3hg1D1 ASN 184 HB2 0.05 0.08 0.00 -0.04 2.88 2.97 3hg1D1 ASN 184 HB3 -0.05 -0.02 -0.13 -0.04 2.79 2.55 3hg1D1 ASN 184 HD21 0.20 0.05 -0.03 -0.04 7.03 7.20 3hg1D1 ASN 184 HD22 0.11 0.03 -0.04 -0.04 7.74 7.80 3hg1D1 ALA 185 H -0.12 -0.09 0.09 -0.55 8.40 7.73 3hg1D1 ALA 185 HA -0.41 0.01 0.22 -0.75 4.34 3.41 3hg1D1 ALA 185 HB3 -0.27 -0.02 0.02 -0.04 1.41 1.10 3hg1D1 PHE 186 HA -0.11 -0.17 0.33 -0.75 4.62 3.91 3hg1D1 PHE 186 HB2 -0.07 -0.09 0.03 -0.04 3.15 2.98 3hg1D1 PHE 186 HB3 -0.07 -0.00 0.17 -0.04 3.06 3.12 3hg1D1 PHE 186 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.10 3hg1D1 PHE 186 HE2 -0.05 -0.07 -0.04 -0.04 7.38 7.18 3hg1D1 PHE 186 HZ -0.04 0.09 -0.06 -0.04 7.32 7.26 3hg1D1 ASN 187 H -0.08 0.02 -0.06 -0.55 8.53 7.87 3hg1D1 ASN 187 HA -0.02 -0.19 0.34 -0.75 4.76 4.14 3hg1D1 ASN 187 HB2 -0.05 0.31 0.74 -0.04 2.88 3.84 3hg1D1 ASN 187 HB3 -0.24 0.09 0.14 -0.04 2.79 2.73 3hg1D1 ASN 187 HD21 -0.03 -0.15 0.06 -0.04 7.03 6.86 3hg1D1 ASN 187 HD22 -0.07 0.06 0.15 -0.04 7.74 7.83 3hg1D1 ASN 188 H -0.03 0.00 0.05 -0.55 8.53 8.00 3hg1D1 ASN 188 HA -0.00 -0.12 0.39 -0.75 4.76 4.27 3hg1D1 ASN 188 HB2 -0.01 -0.07 -0.17 -0.04 2.88 2.59 3hg1D1 ASN 188 HB3 -0.09 0.31 0.54 -0.04 2.79 3.51 3hg1D1 ASN 188 HD21 0.18 -0.05 0.04 -0.04 7.03 7.16 3hg1D1 ASN 188 HD22 0.30 -0.01 0.00 -0.04 7.74 7.99 3hg1D1 SER 189 H 0.01 0.03 0.08 -0.55 8.46 8.04 3hg1D1 SER 189 HA -0.01 0.14 0.52 -0.75 4.49 4.38 3hg1D1 SER 189 HB2 0.01 0.02 0.07 -0.04 3.95 4.02 3hg1D1 SER 189 HB3 0.01 -0.14 0.19 -0.04 3.93 3.94 3hg1D1 ILE 190 H 0.01 0.06 0.10 -0.55 8.25 7.87 3hg1D1 ILE 190 HA 0.02 -0.03 0.32 -0.75 4.18 3.74 3hg1D1 ILE 190 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 3hg1D1 ILE 190 HG12 0.04 0.12 0.09 -0.04 1.49 1.71 3hg1D1 ILE 190 HG13 0.03 -0.03 0.00 -0.04 1.21 1.17 3hg1D1 ILE 190 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.66 3hg1D1 ILE 190 HD13 0.04 -0.01 0.01 -0.04 0.88 0.87 3hg1D1 ILE 191 H 0.01 0.05 -0.15 -0.55 8.25 7.61 3hg1D1 ILE 191 HA 0.05 0.65 0.76 -0.75 4.18 4.88 3hg1D1 ILE 191 HB 0.07 -0.07 -0.31 -0.04 1.89 1.55 3hg1D1 ILE 191 HG12 -0.04 -0.08 -0.11 -0.04 1.49 1.21 3hg1D1 ILE 191 HG13 -0.08 0.06 -0.17 -0.04 1.21 0.97 3hg1D1 ILE 191 HG23 0.11 0.11 -0.39 -0.04 0.93 0.72 3hg1D1 ILE 191 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3hg1D1 PRO 192 HA -0.03 -0.02 0.55 -0.51 4.44 4.43 3hg1D1 PRO 192 HB2 -0.07 0.04 -0.07 -0.04 2.28 2.13 3hg1D1 PRO 192 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 3hg1D1 PRO 192 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 3hg1D1 PRO 192 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 3hg1D1 PRO 192 HD2 -0.03 -0.00 0.66 -0.04 3.68 4.27 3hg1D1 PRO 192 HD3 0.03 0.34 0.27 -0.04 3.65 4.25 3hg1D1 GLU 193 H -0.04 0.02 0.17 -0.55 8.60 8.20 3hg1D1 GLU 193 HA -0.10 0.32 0.91 -0.75 4.29 4.67 3hg1D1 GLU 193 HB2 -0.04 -0.11 0.24 -0.04 2.09 2.14 3hg1D1 GLU 193 HB3 -0.04 0.07 0.07 -0.04 1.99 2.04 3hg1D1 GLU 193 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 3hg1D1 GLU 193 HG3 -0.07 0.07 -0.02 -0.04 2.34 2.28 3hg1D1 ASP 194 H -0.02 0.14 0.21 -0.55 8.40 8.18 3hg1D1 ASP 194 HA 0.01 -0.00 0.27 -0.75 4.63 4.15 3hg1D1 ASP 194 HB2 0.03 0.05 0.20 -0.04 2.71 2.95 3hg1D1 ASP 194 HB3 0.04 -0.22 0.30 -0.04 2.70 2.78 3hg1D1 THR 195 H 0.03 0.17 0.07 -0.55 8.28 8.01 3hg1D1 THR 195 HA 0.02 0.04 0.22 -0.75 4.39 3.91 3hg1D1 THR 195 HB 0.00 0.20 -0.10 -0.04 4.32 4.39 3hg1D1 THR 195 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24