============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 5 0.900 32.998 18.330 25.144 -99.200 -91.000 TRP 7 1.040 25.225 16.106 20.808 -99.200 -91.000 TRP6 7 1.020 27.572 16.345 20.656 -99.200 -91.000 TYR 34 0.840 36.494 1.667 27.277 -99.200 -91.000 TRP 35 1.040 28.557 4.464 22.776 -99.200 -91.000 TRP6 35 1.020 27.757 6.526 23.582 -99.200 -91.000 TYR 36 0.840 31.526 0.954 30.980 -99.200 -91.000 PHE 48 1.000 27.417 -1.249 20.815 -99.200 -91.000 TYR 49 0.840 37.570 -1.780 23.825 -99.200 -91.000 PHE 74 1.000 31.899 4.929 21.013 -99.200 -91.000 PHE 88 1.000 23.174 9.075 33.315 -99.200 -91.000 TYR 89 0.840 21.456 3.899 26.610 -99.200 -91.000 TRP 93 1.040 38.479 10.414 27.475 -99.200 -91.000 TRP6 93 1.020 40.810 10.365 27.818 -99.200 -91.000 PHE 104 1.000 40.278 10.635 32.184 -99.200 -91.000 PHE 105 1.000 32.484 6.734 33.540 -99.200 -91.000 PHE 121 1.000 -0.962 14.437 31.928 -99.200 -91.000 PHE 128 1.000 2.543 25.658 48.985 -99.200 -91.000 HIS 137 0.900 10.363 28.435 67.808 -99.200 -91.000 PHE 150 1.000 7.716 15.818 38.628 -99.200 -91.000 TYR 151 0.840 4.915 8.939 33.368 -99.200 -91.000 HIS 154 0.900 14.718 14.365 39.204 -99.200 -91.000 TRP 159 1.040 14.947 26.813 45.725 -99.200 -91.000 TRP6 159 1.020 13.007 28.002 46.338 -99.200 -91.000 TRP 160 1.040 17.045 30.353 38.841 -99.200 -91.000 TRP6 160 1.020 18.856 30.998 37.497 -99.200 -91.000 HIS 167 0.900 24.114 26.461 42.663 -99.200 -91.000 TYR 188 0.840 7.051 9.595 39.276 -99.200 -91.000 PHE 200 1.000 18.241 37.976 50.907 -99.200 -91.000 TRP 201 1.040 9.825 36.097 54.016 -99.200 -91.000 TRP6 201 1.020 9.072 35.722 51.816 -99.200 -91.000 HIS 207 0.900 11.310 37.411 41.571 -99.200 -91.000 PHE 208 1.000 13.337 35.336 48.721 -99.200 -91.000 PHE 214 1.000 8.083 17.615 31.662 -99.200 -91.000 TYR 215 0.840 15.729 18.205 31.028 -99.200 -91.000 TRP 223 1.040 -0.089 16.088 22.278 -99.200 -91.000 TRP6 223 1.020 0.411 14.751 24.141 -99.200 -91.000 TRP 240 1.040 7.844 40.043 43.827 -99.200 -91.000 TRP6 240 1.020 9.612 41.209 42.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hg1E1 SER 1 HA -0.03 0.30 0.47 -0.75 4.49 4.48 3hg1E1 SER 1 HB2 0.08 -0.04 0.04 -0.04 3.95 3.99 3hg1E1 SER 1 HB3 0.10 -0.02 0.14 -0.04 3.93 4.12 3hg1E1 GLN 2 H 0.03 0.26 0.10 -0.55 8.47 8.31 3hg1E1 GLN 2 HA 0.09 0.07 0.51 -0.75 4.36 4.27 3hg1E1 GLN 2 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 3hg1E1 GLN 2 HB3 0.04 -0.02 0.22 -0.04 2.02 2.22 3hg1E1 GLN 2 HG2 0.05 0.01 0.06 -0.04 2.40 2.49 3hg1E1 GLN 2 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 3hg1E1 GLN 2 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 3hg1E1 GLN 2 HE22 0.06 0.00 -0.00 -0.04 7.69 7.71 3hg1E1 THR 3 H -0.14 -0.13 -1.27 -0.55 8.28 6.19 3hg1E1 THR 3 HA -0.05 0.14 0.54 -0.75 4.39 4.26 3hg1E1 THR 3 HB -0.01 0.11 -0.09 -0.04 4.32 4.29 3hg1E1 THR 3 HG23 0.12 -0.03 -0.24 -0.04 1.22 1.03 3hg1E1 ILE 4 H -0.27 0.08 0.06 -0.55 8.25 7.57 3hg1E1 ILE 4 HA -0.08 0.26 1.00 -0.75 4.18 4.61 3hg1E1 ILE 4 HB 0.32 0.01 -0.22 -0.04 1.89 1.96 3hg1E1 ILE 4 HG12 0.15 0.08 -0.31 -0.04 1.49 1.37 3hg1E1 ILE 4 HG13 0.08 -0.09 -0.30 -0.04 1.21 0.85 3hg1E1 ILE 4 HG23 0.10 0.02 -0.07 -0.04 0.93 0.94 3hg1E1 ILE 4 HD13 0.08 0.02 -0.17 -0.04 0.88 0.77 3hg1E1 HIS 5 H 0.10 0.84 0.46 -0.55 8.41 9.27 3hg1E1 HIS 5 HA 0.20 0.11 1.04 -0.75 4.63 5.22 3hg1E1 HIS 5 HB2 0.43 -0.06 0.04 -0.04 3.26 3.63 3hg1E1 HIS 5 HB3 0.34 -0.01 0.07 -0.04 3.20 3.55 3hg1E1 HIS 5 HD2 0.12 -0.03 0.01 -0.04 6.97 7.03 3hg1E1 HIS 5 HE1 0.05 -0.05 -0.23 -0.04 7.75 7.48 3hg1E1 GLN 6 H 0.35 0.23 0.23 -0.55 8.47 8.73 3hg1E1 GLN 6 HA -0.02 0.34 1.09 -0.75 4.36 5.02 3hg1E1 GLN 6 HB2 0.13 -0.06 -0.19 -0.04 2.15 1.99 3hg1E1 GLN 6 HB3 0.17 -0.11 0.12 -0.04 2.02 2.15 3hg1E1 GLN 6 HG2 0.15 0.18 -0.32 -0.04 2.40 2.36 3hg1E1 GLN 6 HG3 0.20 0.11 -0.04 -0.04 2.39 2.61 3hg1E1 GLN 6 HE21 0.32 -0.03 -0.01 -0.04 6.97 7.21 3hg1E1 GLN 6 HE22 0.46 0.07 -0.20 -0.04 7.69 7.97 3hg1E1 TRP 7 H -0.39 0.60 0.32 -0.55 7.97 7.95 3hg1E1 TRP 7 HA 0.09 0.10 0.56 -0.75 4.62 4.62 3hg1E1 TRP 7 HB2 0.06 -0.05 0.09 -0.04 3.23 3.29 3hg1E1 TRP 7 HB3 0.08 0.00 -0.17 -0.04 3.23 3.10 3hg1E1 TRP 7 HD1 0.04 0.05 -0.26 -0.04 7.22 7.00 3hg1E1 TRP 7 HE1 0.03 -0.00 -0.07 -0.04 10.20 10.11 3hg1E1 TRP 7 HE3 0.11 -0.08 -0.30 -0.04 7.59 7.28 3hg1E1 TRP 7 HZ2 0.03 -0.01 -0.10 -0.04 7.44 7.33 3hg1E1 TRP 7 HZ3 0.09 -0.02 -0.16 -0.04 7.13 7.00 3hg1E1 TRP 7 HH2 0.04 -0.00 -0.14 -0.04 7.19 7.05 3hg1E1 PRO 8 HA 0.31 0.02 0.42 -0.51 4.44 4.68 3hg1E1 PRO 8 HB2 0.09 0.08 -0.14 -0.04 2.28 2.27 3hg1E1 PRO 8 HB3 0.14 0.02 0.14 -0.04 2.02 2.28 3hg1E1 PRO 8 HG2 0.07 0.07 0.08 -0.04 2.03 2.21 3hg1E1 PRO 8 HG3 0.18 0.01 0.10 -0.04 2.03 2.27 3hg1E1 PRO 8 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 3hg1E1 PRO 8 HD3 0.06 0.17 0.58 -0.04 3.65 4.43 3hg1E1 ALA 9 H 0.13 0.08 0.21 -0.55 8.40 8.28 3hg1E1 ALA 9 HA 0.13 0.34 0.71 -0.75 4.34 4.76 3hg1E1 ALA 9 HB3 0.07 0.00 0.14 -0.04 1.41 1.58 3hg1E1 THR 10 H -0.01 0.11 0.07 -0.55 8.28 7.89 3hg1E1 THR 10 HA -0.07 0.24 0.94 -0.75 4.39 4.75 3hg1E1 THR 10 HB -0.49 -0.06 0.05 -0.04 4.32 3.77 3hg1E1 THR 10 HG23 -0.21 0.00 -0.13 -0.04 1.22 0.84 3hg1E1 LEU 11 H 0.00 0.70 0.27 -0.55 8.37 8.80 3hg1E1 LEU 11 HA 0.02 0.15 0.93 -0.75 4.35 4.70 3hg1E1 LEU 11 HB2 0.02 -0.03 0.11 -0.04 1.64 1.69 3hg1E1 LEU 11 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 3hg1E1 LEU 11 HG 0.03 -0.05 -0.57 -0.04 1.64 1.01 3hg1E1 LEU 11 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 3hg1E1 LEU 11 HD23 0.04 0.08 -0.04 -0.04 0.89 0.92 3hg1E1 VAL 12 H 0.01 0.32 0.03 -0.55 8.24 8.05 3hg1E1 VAL 12 HA 0.03 0.22 0.99 -0.75 4.13 4.61 3hg1E1 VAL 12 HB 0.01 0.10 -0.01 -0.04 2.12 2.18 3hg1E1 VAL 12 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 3hg1E1 VAL 12 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3hg1E1 GLN 13 H 0.04 0.49 0.14 -0.55 8.47 8.60 3hg1E1 GLN 13 HA 0.04 0.21 0.90 -0.75 4.36 4.76 3hg1E1 GLN 13 HB2 0.02 -0.05 -0.26 -0.04 2.15 1.81 3hg1E1 GLN 13 HB3 0.02 -0.05 -0.14 -0.04 2.02 1.81 3hg1E1 GLN 13 HG2 0.02 0.07 -0.07 -0.04 2.40 2.38 3hg1E1 GLN 13 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 3hg1E1 GLN 13 HE21 -0.01 0.61 0.14 -0.04 6.97 7.66 3hg1E1 GLN 13 HE22 0.00 -0.15 -0.02 -0.04 7.69 7.49 3hg1E1 PRO 14 HA 0.07 0.17 0.68 -0.51 4.44 4.84 3hg1E1 PRO 14 HB2 0.05 0.13 -0.04 -0.04 2.28 2.38 3hg1E1 PRO 14 HB3 0.08 -0.08 0.02 -0.04 2.02 2.00 3hg1E1 PRO 14 HG2 0.05 0.05 0.04 -0.04 2.03 2.12 3hg1E1 PRO 14 HG3 0.07 0.04 0.07 -0.04 2.03 2.16 3hg1E1 PRO 14 HD2 0.04 0.09 0.19 -0.04 3.68 3.95 3hg1E1 PRO 14 HD3 0.05 0.18 0.25 -0.04 3.65 4.09 3hg1E1 VAL 15 H 0.05 0.46 0.26 -0.55 8.24 8.46 3hg1E1 VAL 15 HA 0.03 -0.03 0.22 -0.75 4.13 3.60 3hg1E1 VAL 15 HB 0.04 0.03 0.16 -0.04 2.12 2.30 3hg1E1 VAL 15 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 3hg1E1 VAL 15 HG23 0.05 0.11 -0.08 -0.04 0.95 0.98 3hg1E1 GLY 16 H 0.02 0.68 0.18 -0.55 8.43 8.76 3hg1E1 GLY 16 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3hg1E1 GLY 16 HA3 0.01 0.06 0.62 -0.51 4.01 4.20 3hg1E1 SER 17 H 0.02 0.22 -0.14 -0.55 8.46 8.00 3hg1E1 SER 17 HA 0.01 0.13 0.62 -0.75 4.49 4.50 3hg1E1 SER 17 HB2 0.02 0.05 0.07 -0.04 3.95 4.06 3hg1E1 SER 17 HB3 0.01 -0.08 0.01 -0.04 3.93 3.83 3hg1E1 PRO 18 HA -0.03 0.17 0.40 -0.51 4.44 4.47 3hg1E1 PRO 18 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.17 3hg1E1 PRO 18 HB3 -0.02 0.14 0.17 -0.04 2.02 2.27 3hg1E1 PRO 18 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 3hg1E1 PRO 18 HG3 -0.01 0.01 0.11 -0.04 2.03 2.11 3hg1E1 PRO 18 HD2 0.00 0.06 0.26 -0.04 3.68 3.96 3hg1E1 PRO 18 HD3 -0.00 0.19 0.28 -0.04 3.65 4.07 3hg1E1 LEU 19 H -0.07 0.45 0.29 -0.55 8.37 8.49 3hg1E1 LEU 19 HA -0.08 0.25 0.99 -0.75 4.35 4.76 3hg1E1 LEU 19 HB2 -0.10 0.05 -0.18 -0.04 1.64 1.37 3hg1E1 LEU 19 HB3 -0.14 -0.14 0.03 -0.04 1.64 1.34 3hg1E1 LEU 19 HG -0.27 0.01 -0.48 -0.04 1.64 0.85 3hg1E1 LEU 19 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 3hg1E1 LEU 19 HD23 -0.38 -0.01 -0.22 -0.04 0.89 0.25 3hg1E1 SER 20 H -0.11 0.30 0.14 -0.55 8.46 8.25 3hg1E1 SER 20 HA -0.18 0.20 0.94 -0.75 4.49 4.70 3hg1E1 SER 20 HB2 -0.07 0.01 -0.15 -0.04 3.95 3.70 3hg1E1 SER 20 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 3hg1E1 LEU 21 H -0.28 0.83 0.40 -0.55 8.37 8.77 3hg1E1 LEU 21 HA -0.19 0.25 1.02 -0.75 4.35 4.68 3hg1E1 LEU 21 HB2 -0.63 -0.13 0.09 -0.04 1.64 0.93 3hg1E1 LEU 21 HB3 -0.23 0.07 -0.03 -0.04 1.64 1.41 3hg1E1 LEU 21 HG -0.44 -0.07 -0.30 -0.04 1.64 0.79 3hg1E1 LEU 21 HD13 -0.62 -0.00 -0.14 -0.04 0.93 0.13 3hg1E1 LEU 21 HD23 -0.17 0.10 -0.21 -0.04 0.89 0.58 3hg1E1 GLU 22 H -0.47 0.64 0.36 -0.55 8.60 8.59 3hg1E1 GLU 22 HA -0.17 0.24 1.25 -0.75 4.29 4.85 3hg1E1 GLU 22 HB2 -0.26 -0.04 -0.06 -0.04 2.09 1.69 3hg1E1 GLU 22 HB3 -1.50 0.00 0.09 -0.04 1.99 0.54 3hg1E1 GLU 22 HG2 -0.75 -0.00 -0.25 -0.04 2.34 1.29 3hg1E1 GLU 22 HG3 -0.17 0.04 0.03 -0.04 2.34 2.20 3hg1E1 CYS 23 H -0.12 0.68 0.41 -0.55 8.50 8.92 3hg1E1 CYS 23 HA -0.21 0.28 1.17 -0.75 4.58 5.06 3hg1E1 CYS 23 HB2 -0.13 -0.04 -0.13 -0.04 2.97 2.63 3hg1E1 CYS 23 HB3 -0.04 -0.03 0.11 -0.04 2.97 2.97 3hg1E1 THR 24 H 0.06 0.69 0.40 -0.55 8.28 8.89 3hg1E1 THR 24 HA 0.06 0.36 1.19 -0.75 4.39 5.25 3hg1E1 THR 24 HB 0.50 -0.06 0.07 -0.04 4.32 4.79 3hg1E1 THR 24 HG23 0.22 -0.00 -0.21 -0.04 1.22 1.18 3hg1E1 VAL 25 H -0.01 0.45 0.30 -0.55 8.24 8.43 3hg1E1 VAL 25 HA -0.08 0.29 1.10 -0.75 4.13 4.69 3hg1E1 VAL 25 HB -0.18 -0.05 -0.09 -0.04 2.12 1.76 3hg1E1 VAL 25 HG13 -0.24 -0.00 0.02 -0.04 0.97 0.71 3hg1E1 VAL 25 HG23 -0.78 0.05 -0.09 -0.04 0.95 0.08 3hg1E1 GLU 26 H -0.12 0.70 0.20 -0.55 8.60 8.84 3hg1E1 GLU 26 HA -0.09 0.09 0.91 -0.75 4.29 4.45 3hg1E1 GLU 26 HB2 0.14 -0.03 -0.25 -0.04 2.09 1.91 3hg1E1 GLU 26 HB3 0.06 0.06 -0.07 -0.04 1.99 2.00 3hg1E1 GLU 26 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 3hg1E1 GLU 26 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 3hg1E1 GLY 27 H -0.12 0.12 0.17 -0.55 8.43 8.06 3hg1E1 GLY 27 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.74 3hg1E1 GLY 27 HA3 -0.11 0.24 0.83 -0.51 4.01 4.46 3hg1E1 THR 28 H -0.28 0.21 0.01 -0.55 8.28 7.67 3hg1E1 THR 28 HA -0.18 0.12 0.50 -0.75 4.39 4.08 3hg1E1 THR 28 HB -0.36 -0.07 0.07 -0.04 4.32 3.93 3hg1E1 THR 28 HG23 -0.32 0.00 -0.28 -0.04 1.22 0.59 3hg1E1 SER 29 H -0.16 0.28 0.14 -0.55 8.46 8.17 3hg1E1 SER 29 HA -0.16 0.16 0.83 -0.75 4.49 4.57 3hg1E1 SER 29 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.85 3hg1E1 SER 29 HB3 -0.09 0.05 -0.16 -0.04 3.93 3.69 3hg1E1 ASN 30 H -0.10 0.09 0.15 -0.55 8.53 8.13 3hg1E1 ASN 30 HA -0.08 0.02 0.44 -0.75 4.76 4.39 3hg1E1 ASN 30 HB2 -0.03 0.09 0.12 -0.04 2.88 3.01 3hg1E1 ASN 30 HB3 -0.04 0.03 0.23 -0.04 2.79 2.97 3hg1E1 ASN 30 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 3hg1E1 ASN 30 HD22 -0.03 0.03 0.05 -0.04 7.74 7.76 3hg1E1 PRO 31 HA 0.06 0.05 0.71 -0.51 4.44 4.74 3hg1E1 PRO 31 HB2 0.05 0.10 -0.17 -0.04 2.28 2.22 3hg1E1 PRO 31 HB3 -0.25 -0.07 -0.17 -0.04 2.02 1.49 3hg1E1 PRO 31 HG2 -0.23 0.09 -0.18 -0.04 2.03 1.67 3hg1E1 PRO 31 HG3 -0.38 0.00 -0.29 -0.04 2.03 1.32 3hg1E1 PRO 31 HD2 -0.14 0.20 0.13 -0.04 3.68 3.83 3hg1E1 PRO 31 HD3 -0.16 -0.19 -0.12 -0.04 3.65 3.14 3hg1E1 ASN 32 H 0.20 0.78 0.23 -0.55 8.53 9.19 3hg1E1 ASN 32 HA -0.20 0.29 0.80 -0.75 4.76 4.90 3hg1E1 ASN 32 HB2 0.24 -0.14 0.14 -0.04 2.88 3.08 3hg1E1 ASN 32 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.61 3hg1E1 ASN 32 HD21 0.13 0.36 0.11 -0.04 7.03 7.59 3hg1E1 ASN 32 HD22 0.19 -0.11 -0.19 -0.04 7.74 7.59 3hg1E1 LEU 33 H -0.54 0.37 0.23 -0.55 8.37 7.89 3hg1E1 LEU 33 HA -0.33 0.32 1.05 -0.75 4.35 4.64 3hg1E1 LEU 33 HB2 -0.91 -0.02 0.03 -0.04 1.64 0.70 3hg1E1 LEU 33 HB3 -1.77 -0.03 -0.10 -0.04 1.64 -0.31 3hg1E1 LEU 33 HG -0.41 0.00 -0.15 -0.04 1.64 1.04 3hg1E1 LEU 33 HD13 -0.20 0.08 -0.55 -0.04 0.93 0.23 3hg1E1 LEU 33 HD23 -0.31 -0.02 -0.19 -0.04 0.89 0.34 3hg1E1 TYR 34 H -0.25 0.57 0.36 -0.55 8.29 8.42 3hg1E1 TYR 34 HA -0.04 0.25 0.99 -0.75 4.56 5.00 3hg1E1 TYR 34 HB2 0.06 -0.08 -0.05 -0.04 3.06 2.95 3hg1E1 TYR 34 HB3 -0.14 0.01 -0.04 -0.04 2.98 2.78 3hg1E1 TYR 34 HD2 0.02 0.09 -0.23 -0.04 7.15 6.98 3hg1E1 TYR 34 HE2 -0.10 -0.02 -0.17 -0.04 6.85 6.52 3hg1E1 TRP 35 H 0.43 0.59 0.25 -0.55 7.97 8.69 3hg1E1 TRP 35 HA 0.33 0.28 1.06 -0.75 4.62 5.53 3hg1E1 TRP 35 HB2 0.45 -0.15 0.18 -0.04 3.23 3.67 3hg1E1 TRP 35 HB3 0.32 0.06 0.01 -0.04 3.23 3.57 3hg1E1 TRP 35 HD1 -0.13 -0.07 -0.18 -0.04 7.22 6.80 3hg1E1 TRP 35 HE1 -1.39 0.08 -0.46 -0.04 10.20 8.39 3hg1E1 TRP 35 HE3 0.22 0.15 -0.26 -0.04 7.59 7.67 3hg1E1 TRP 35 HZ2 -0.23 0.06 -0.39 -0.04 7.44 6.85 3hg1E1 TRP 35 HZ3 0.06 -0.00 -0.33 -0.04 7.13 6.82 3hg1E1 TRP 35 HH2 -0.10 0.04 -0.38 -0.04 7.19 6.71 3hg1E1 TYR 36 H 0.56 0.68 0.25 -0.55 8.29 9.22 3hg1E1 TYR 36 HA 0.22 0.35 1.10 -0.75 4.56 5.47 3hg1E1 TYR 36 HB2 0.24 0.04 0.04 -0.04 3.06 3.34 3hg1E1 TYR 36 HB3 0.12 -0.09 0.08 -0.04 2.98 3.04 3hg1E1 TYR 36 HD2 0.13 -0.02 -0.40 -0.04 7.15 6.82 3hg1E1 TYR 36 HE2 -0.16 0.01 -0.20 -0.04 6.85 6.46 3hg1E1 ARG 37 H 0.23 0.16 0.43 -0.55 8.46 8.72 3hg1E1 ARG 37 HA -0.08 0.16 0.87 -0.75 4.34 4.53 3hg1E1 ARG 37 HB2 -0.04 0.03 -0.24 -0.04 1.90 1.61 3hg1E1 ARG 37 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 3hg1E1 ARG 37 HG2 -0.23 -0.02 -0.42 -0.04 1.67 0.95 3hg1E1 ARG 37 HG3 -0.95 0.01 -0.22 -0.04 1.67 0.47 3hg1E1 ARG 37 HD2 -0.09 -0.03 -0.14 -0.04 3.22 2.91 3hg1E1 ARG 37 HD3 -0.06 -0.07 -0.15 -0.04 3.22 2.91 3hg1E1 GLN 38 H -0.11 0.51 0.15 -0.55 8.47 8.46 3hg1E1 GLN 38 HA 0.01 0.32 1.05 -0.75 4.36 4.98 3hg1E1 GLN 38 HB2 0.07 -0.12 -0.10 -0.04 2.15 1.96 3hg1E1 GLN 38 HB3 0.20 -0.05 0.25 -0.04 2.02 2.38 3hg1E1 GLN 38 HG2 0.03 0.28 -0.09 -0.04 2.40 2.58 3hg1E1 GLN 38 HG3 0.01 0.09 -0.20 -0.04 2.39 2.25 3hg1E1 GLN 38 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3hg1E1 GLN 38 HE22 -0.02 -0.24 0.01 -0.04 7.69 7.40 3hg1E1 ALA 39 H -0.02 0.18 -0.02 -0.55 8.40 8.00 3hg1E1 ALA 39 HA -0.02 0.15 0.89 -0.75 4.34 4.61 3hg1E1 ALA 39 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.39 3hg1E1 ALA 40 H -0.00 0.07 0.12 -0.55 8.40 8.04 3hg1E1 ALA 40 HA 0.00 -0.03 0.35 -0.75 4.34 3.90 3hg1E1 ALA 40 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 3hg1E1 GLY 41 H -0.01 -0.02 0.17 -0.55 8.43 8.03 3hg1E1 GLY 41 HA2 -0.02 0.07 0.58 -0.51 4.01 4.13 3hg1E1 GLY 41 HA3 -0.02 -0.15 0.45 -0.51 4.01 3.79 3hg1E1 ARG 42 H -0.02 -0.03 0.13 -0.55 8.46 7.98 3hg1E1 ARG 42 HA -0.02 0.25 0.77 -0.75 4.34 4.58 3hg1E1 ARG 42 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 3hg1E1 ARG 42 HB3 -0.04 -0.20 0.19 -0.04 1.80 1.71 3hg1E1 ARG 42 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 3hg1E1 ARG 42 HG3 -0.05 0.03 0.04 -0.04 1.67 1.65 3hg1E1 ARG 42 HD2 -0.04 0.20 -0.32 -0.04 3.22 3.01 3hg1E1 ARG 42 HD3 -0.04 -0.09 -0.11 -0.04 3.22 2.95 3hg1E1 GLY 43 H -0.04 0.04 0.06 -0.55 8.43 7.94 3hg1E1 GLY 43 HA2 -0.04 -0.08 0.43 -0.51 4.01 3.80 3hg1E1 GLY 43 HA3 -0.01 0.16 0.64 -0.51 4.01 4.28 3hg1E1 LEU 44 H -0.05 0.04 0.15 -0.55 8.37 7.96 3hg1E1 LEU 44 HA 0.04 0.28 0.66 -0.75 4.35 4.58 3hg1E1 LEU 44 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.43 3hg1E1 LEU 44 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 3hg1E1 LEU 44 HG -0.39 -0.00 -0.05 -0.04 1.64 1.16 3hg1E1 LEU 44 HD13 -0.09 0.02 -0.14 -0.04 0.93 0.69 3hg1E1 LEU 44 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.57 3hg1E1 GLN 45 H 0.20 0.25 0.40 -0.55 8.47 8.78 3hg1E1 GLN 45 HA 0.14 0.15 0.87 -0.75 4.36 4.76 3hg1E1 GLN 45 HB2 0.05 0.07 -0.08 -0.04 2.15 2.15 3hg1E1 GLN 45 HB3 0.06 -0.03 0.08 -0.04 2.02 2.09 3hg1E1 GLN 45 HG2 0.03 0.07 -0.28 -0.04 2.40 2.18 3hg1E1 GLN 45 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 3hg1E1 GLN 45 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 3hg1E1 GLN 45 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 3hg1E1 LEU 46 H 0.06 0.19 0.08 -0.55 8.37 8.15 3hg1E1 LEU 46 HA -0.38 0.12 0.73 -0.75 4.35 4.07 3hg1E1 LEU 46 HB2 -0.26 -0.02 -0.01 -0.04 1.64 1.30 3hg1E1 LEU 46 HB3 -0.06 0.02 0.11 -0.04 1.64 1.67 3hg1E1 LEU 46 HG -0.05 -0.01 -0.48 -0.04 1.64 1.06 3hg1E1 LEU 46 HD13 -0.29 0.04 -0.12 -0.04 0.93 0.51 3hg1E1 LEU 46 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.69 3hg1E1 LEU 47 H 0.06 0.78 0.43 -0.55 8.37 9.10 3hg1E1 LEU 47 HA -0.17 0.12 0.79 -0.75 4.35 4.34 3hg1E1 LEU 47 HB2 0.30 0.12 0.10 -0.04 1.64 2.13 3hg1E1 LEU 47 HB3 -0.06 -0.08 -0.04 -0.04 1.64 1.41 3hg1E1 LEU 47 HG 0.02 -0.03 -0.11 -0.04 1.64 1.49 3hg1E1 LEU 47 HD13 0.08 -0.03 -0.43 -0.04 0.93 0.52 3hg1E1 LEU 47 HD23 0.26 -0.00 -0.15 -0.04 0.89 0.96 3hg1E1 PHE 48 H 0.33 0.30 0.29 -0.55 8.34 8.71 3hg1E1 PHE 48 HA 0.18 0.29 0.84 -0.75 4.62 5.18 3hg1E1 PHE 48 HB2 0.58 -0.04 -0.05 -0.04 3.15 3.61 3hg1E1 PHE 48 HB3 0.36 -0.01 -0.11 -0.04 3.06 3.25 3hg1E1 PHE 48 HD2 0.11 -0.07 -0.23 -0.04 7.28 7.05 3hg1E1 PHE 48 HE2 -0.02 -0.04 -0.13 -0.04 7.38 7.15 3hg1E1 PHE 48 HZ -0.02 0.35 -0.17 -0.04 7.32 7.45 3hg1E1 TYR 49 H 0.35 0.40 0.18 -0.55 8.29 8.67 3hg1E1 TYR 49 HA -0.06 0.25 0.89 -0.75 4.56 4.89 3hg1E1 TYR 49 HB2 0.14 -0.00 -0.10 -0.04 3.06 3.05 3hg1E1 TYR 49 HB3 0.07 0.05 -0.02 -0.04 2.98 3.04 3hg1E1 TYR 49 HD2 -0.42 0.02 -0.11 -0.04 7.15 6.60 3hg1E1 TYR 49 HE2 -0.14 -0.02 -0.13 -0.04 6.85 6.52 3hg1E1 SER 50 H -0.74 0.64 0.25 -0.55 8.46 8.06 3hg1E1 SER 50 HA -0.38 0.23 1.04 -0.75 4.49 4.62 3hg1E1 SER 50 HB2 0.01 -0.12 -0.07 -0.04 3.95 3.73 3hg1E1 SER 50 HB3 -0.41 -0.09 0.09 -0.04 3.93 3.48 3hg1E1 VAL 51 H -0.37 0.19 0.13 -0.55 8.24 7.64 3hg1E1 VAL 51 HA -0.27 0.09 0.56 -0.75 4.13 3.75 3hg1E1 VAL 51 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 3hg1E1 VAL 51 HG13 0.02 -0.00 -0.00 -0.04 0.97 0.94 3hg1E1 VAL 51 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3hg1E1 GLY 52 H -0.15 0.19 0.08 -0.55 8.43 8.01 3hg1E1 GLY 52 HA2 -0.11 0.20 0.48 -0.51 4.01 4.07 3hg1E1 GLY 52 HA3 -0.07 0.00 0.31 -0.51 4.01 3.74 3hg1E1 ILE 53 H -0.05 0.08 0.14 -0.55 8.25 7.87 3hg1E1 ILE 53 HA -0.03 0.08 0.29 -0.75 4.18 3.76 3hg1E1 ILE 53 HB -0.03 -0.07 0.12 -0.04 1.89 1.86 3hg1E1 ILE 53 HG12 -0.02 -0.02 -0.04 -0.04 1.49 1.37 3hg1E1 ILE 53 HG13 -0.02 0.09 -0.29 -0.04 1.21 0.95 3hg1E1 ILE 53 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 3hg1E1 ILE 53 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3hg1E1 GLY 54 H -0.00 0.62 0.28 -0.55 8.43 8.78 3hg1E1 GLY 54 HA2 -0.00 -0.10 0.31 -0.51 4.01 3.71 3hg1E1 GLY 54 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 3hg1E1 GLN 55 H -0.03 0.46 -0.64 -0.55 8.47 7.72 3hg1E1 GLN 55 HA -0.01 0.14 1.01 -0.75 4.36 4.75 3hg1E1 GLN 55 HB2 -0.08 -0.24 0.22 -0.04 2.15 2.02 3hg1E1 GLN 55 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.01 3hg1E1 GLN 55 HG2 -0.02 0.01 -0.13 -0.04 2.40 2.21 3hg1E1 GLN 55 HG3 -0.03 0.55 -0.21 -0.04 2.39 2.65 3hg1E1 GLN 55 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.82 3hg1E1 GLN 55 HE22 -0.03 0.05 -0.09 -0.04 7.69 7.58 3hg1E1 ILE 56 H 0.02 0.19 0.13 -0.55 8.25 8.04 3hg1E1 ILE 56 HA 0.08 0.21 0.80 -0.75 4.18 4.51 3hg1E1 ILE 56 HB 0.05 0.01 0.02 -0.04 1.89 1.93 3hg1E1 ILE 56 HG12 0.02 -0.10 -0.30 -0.04 1.49 1.07 3hg1E1 ILE 56 HG13 -0.05 0.32 -0.27 -0.04 1.21 1.17 3hg1E1 ILE 56 HG23 0.17 0.00 -0.08 -0.04 0.93 0.99 3hg1E1 ILE 56 HD13 0.14 0.02 -0.40 -0.04 0.88 0.59 3hg1E1 SER 57 H 0.27 0.07 0.03 -0.55 8.46 8.29 3hg1E1 SER 57 HA 0.13 0.03 0.60 -0.75 4.49 4.50 3hg1E1 SER 57 HB2 0.10 0.08 -0.15 -0.04 3.95 3.94 3hg1E1 SER 57 HB3 0.20 0.09 0.11 -0.04 3.93 4.30 3hg1E1 SER 58 H 0.16 0.10 0.12 -0.55 8.46 8.29 3hg1E1 SER 58 HA -0.33 0.16 0.58 -0.75 4.49 4.15 3hg1E1 SER 58 HB2 0.17 -0.01 0.14 -0.04 3.95 4.22 3hg1E1 SER 58 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 3hg1E1 GLU 59 H -0.31 0.51 0.29 -0.55 8.60 8.54 3hg1E1 GLU 59 HA -0.03 0.16 0.82 -0.75 4.29 4.49 3hg1E1 GLU 59 HB2 -0.10 0.21 -0.10 -0.04 2.09 2.06 3hg1E1 GLU 59 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 3hg1E1 GLU 59 HG2 0.03 0.04 -0.31 -0.04 2.34 2.06 3hg1E1 GLU 59 HG3 0.01 -0.09 -0.29 -0.04 2.34 1.93 3hg1E1 VAL 60 H -0.15 0.09 -0.05 -0.55 8.24 7.58 3hg1E1 VAL 60 HA -0.04 0.11 0.47 -0.75 4.13 3.91 3hg1E1 VAL 60 HB -0.05 0.17 -0.08 -0.04 2.12 2.12 3hg1E1 VAL 60 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.69 3hg1E1 VAL 60 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.82 3hg1E1 PRO 61 HA -0.01 -0.02 0.44 -0.51 4.44 4.34 3hg1E1 PRO 61 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 3hg1E1 PRO 61 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 3hg1E1 PRO 61 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3hg1E1 PRO 61 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 3hg1E1 PRO 61 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 3hg1E1 PRO 61 HD3 -0.01 0.12 0.11 -0.04 3.65 3.82 3hg1E1 GLN 62 H 0.00 0.07 0.30 -0.55 8.47 8.29 3hg1E1 GLN 62 HA 0.00 0.18 0.97 -0.75 4.36 4.77 3hg1E1 GLN 62 HB2 -0.08 0.27 -0.01 -0.04 2.15 2.28 3hg1E1 GLN 62 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 3hg1E1 GLN 62 HG2 0.08 -0.57 0.29 -0.04 2.40 2.16 3hg1E1 GLN 62 HG3 0.03 0.06 0.17 -0.04 2.39 2.60 3hg1E1 GLN 62 HE21 -0.91 0.00 0.00 -0.04 6.97 6.02 3hg1E1 GLN 62 HE22 -0.33 0.14 0.09 -0.04 7.69 7.54 3hg1E1 ASN 63 H 0.04 0.01 0.23 -0.55 8.53 8.27 3hg1E1 ASN 63 HA 0.03 0.20 0.90 -0.75 4.76 5.13 3hg1E1 ASN 63 HB2 0.02 0.03 -0.03 -0.04 2.88 2.86 3hg1E1 ASN 63 HB3 0.03 -0.02 0.04 -0.04 2.79 2.79 3hg1E1 ASN 63 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.01 3hg1E1 ASN 63 HD22 0.01 0.07 0.26 -0.04 7.74 8.03 3hg1E1 LEU 64 H 0.08 -0.10 0.18 -0.55 8.37 7.99 3hg1E1 LEU 64 HA -0.03 0.16 0.82 -0.75 4.35 4.55 3hg1E1 LEU 64 HB2 0.21 -0.04 0.04 -0.04 1.64 1.80 3hg1E1 LEU 64 HB3 -0.08 0.10 0.06 -0.04 1.64 1.69 3hg1E1 LEU 64 HG -0.09 0.01 -0.12 -0.04 1.64 1.40 3hg1E1 LEU 64 HD13 0.05 -0.05 -0.06 -0.04 0.93 0.83 3hg1E1 LEU 64 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 3hg1E1 SER 65 H -0.16 1.02 0.50 -0.55 8.46 9.27 3hg1E1 SER 65 HA -0.11 0.16 0.91 -0.75 4.49 4.69 3hg1E1 SER 65 HB2 -0.16 -0.03 -0.03 -0.04 3.95 3.70 3hg1E1 SER 65 HB3 -0.14 -0.01 0.05 -0.04 3.93 3.79 3hg1E1 ALA 66 H -0.42 0.29 0.21 -0.55 8.40 7.93 3hg1E1 ALA 66 HA -0.50 0.30 0.86 -0.75 4.34 4.24 3hg1E1 ALA 66 HB3 -1.00 -0.00 -0.07 -0.04 1.41 0.30 3hg1E1 SER 67 H -0.32 0.57 0.33 -0.55 8.46 8.49 3hg1E1 SER 67 HA -0.09 0.11 0.64 -0.75 4.49 4.39 3hg1E1 SER 67 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 3hg1E1 SER 67 HB3 -0.10 0.07 -0.16 -0.04 3.93 3.70 3hg1E1 ARG 68 H -0.00 0.15 -0.03 -0.55 8.46 8.02 3hg1E1 ARG 68 HA 0.09 0.48 1.03 -0.75 4.34 5.19 3hg1E1 ARG 68 HB2 0.25 0.06 -0.19 -0.04 1.90 1.97 3hg1E1 ARG 68 HB3 0.05 -0.17 0.14 -0.04 1.80 1.78 3hg1E1 ARG 68 HG2 0.02 -0.17 -0.14 -0.04 1.67 1.34 3hg1E1 ARG 68 HG3 0.12 0.14 -0.15 -0.04 1.67 1.75 3hg1E1 ARG 68 HD2 -0.04 0.02 -0.19 -0.04 3.22 2.97 3hg1E1 ARG 68 HD3 -0.05 0.04 -0.47 -0.04 3.22 2.71 3hg1E1 PRO 69 HA -0.01 0.04 0.43 -0.51 4.44 4.40 3hg1E1 PRO 69 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 3hg1E1 PRO 69 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 3hg1E1 PRO 69 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 3hg1E1 PRO 69 HG3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 3hg1E1 PRO 69 HD2 0.01 0.51 0.15 -0.04 3.68 4.31 3hg1E1 PRO 69 HD3 -0.03 0.01 -0.67 -0.04 3.65 2.92 3hg1E1 GLN 70 H 0.01 0.31 -0.52 -0.55 8.47 7.72 3hg1E1 GLN 70 HA -0.01 0.10 0.56 -0.75 4.36 4.26 3hg1E1 GLN 70 HB2 0.01 0.18 -0.34 -0.04 2.15 1.96 3hg1E1 GLN 70 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 3hg1E1 GLN 70 HG2 -0.01 -0.15 0.03 -0.04 2.40 2.23 3hg1E1 GLN 70 HG3 -0.01 0.03 0.17 -0.04 2.39 2.54 3hg1E1 GLN 70 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 3hg1E1 GLN 70 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3hg1E1 ASP 71 H -0.03 0.19 0.16 -0.55 8.40 8.18 3hg1E1 ASP 71 HA -0.06 0.02 0.40 -0.75 4.63 4.24 3hg1E1 ASP 71 HB2 -0.05 0.01 0.21 -0.04 2.71 2.85 3hg1E1 ASP 71 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 3hg1E1 ARG 72 H -0.03 -0.03 -0.44 -0.55 8.46 7.40 3hg1E1 ARG 72 HA -0.10 0.28 1.00 -0.75 4.34 4.76 3hg1E1 ARG 72 HB2 -0.04 -0.06 0.10 -0.04 1.90 1.85 3hg1E1 ARG 72 HB3 -0.08 0.15 0.34 -0.04 1.80 2.17 3hg1E1 ARG 72 HG2 -0.17 0.07 -0.16 -0.04 1.67 1.37 3hg1E1 ARG 72 HG3 -0.09 -0.21 -0.19 -0.04 1.67 1.14 3hg1E1 ARG 72 HD2 -0.16 0.28 0.08 -0.04 3.22 3.38 3hg1E1 ARG 72 HD3 -0.15 0.16 0.12 -0.04 3.22 3.31 3hg1E1 GLN 73 H 0.01 0.51 -0.10 -0.55 8.47 8.34 3hg1E1 GLN 73 HA 0.04 0.35 1.13 -0.75 4.36 5.12 3hg1E1 GLN 73 HB2 0.04 -0.02 -0.06 -0.04 2.15 2.07 3hg1E1 GLN 73 HB3 0.03 -0.13 0.10 -0.04 2.02 1.98 3hg1E1 GLN 73 HG2 0.03 -0.03 -0.22 -0.04 2.40 2.14 3hg1E1 GLN 73 HG3 0.04 0.11 -0.04 -0.04 2.39 2.47 3hg1E1 GLN 73 HE21 0.06 -0.01 -0.07 -0.04 6.97 6.91 3hg1E1 GLN 73 HE22 0.04 0.03 -0.10 -0.04 7.69 7.62 3hg1E1 PHE 74 H 0.10 0.61 0.23 -0.55 8.34 8.72 3hg1E1 PHE 74 HA -0.03 0.19 0.93 -0.75 4.62 4.95 3hg1E1 PHE 74 HB2 -0.19 -0.01 -0.11 -0.04 3.15 2.80 3hg1E1 PHE 74 HB3 -0.30 -0.03 0.02 -0.04 3.06 2.71 3hg1E1 PHE 74 HD2 -0.83 -0.00 -0.17 -0.04 7.28 6.24 3hg1E1 PHE 74 HE2 -1.00 -0.02 -0.38 -0.04 7.38 5.94 3hg1E1 PHE 74 HZ 0.12 -0.09 -0.37 -0.04 7.32 6.95 3hg1E1 ILE 75 H -0.33 0.54 0.39 -0.55 8.25 8.31 3hg1E1 ILE 75 HA 0.08 0.33 1.18 -0.75 4.18 5.01 3hg1E1 ILE 75 HB -0.14 -0.10 0.04 -0.04 1.89 1.65 3hg1E1 ILE 75 HG12 -0.06 0.07 -0.14 -0.04 1.49 1.32 3hg1E1 ILE 75 HG13 -0.03 -0.05 -0.55 -0.04 1.21 0.54 3hg1E1 ILE 75 HG23 -0.15 0.03 -0.12 -0.04 0.93 0.66 3hg1E1 ILE 75 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3hg1E1 LEU 76 H -0.32 0.73 0.39 -0.55 8.37 8.63 3hg1E1 LEU 76 HA -0.69 0.27 1.06 -0.75 4.35 4.24 3hg1E1 LEU 76 HB2 -2.71 -0.03 -0.10 -0.04 1.64 -1.25 3hg1E1 LEU 76 HB3 -1.28 -0.03 0.06 -0.04 1.64 0.34 3hg1E1 LEU 76 HG -0.70 -0.02 -0.19 -0.04 1.64 0.69 3hg1E1 LEU 76 HD13 -0.58 0.10 -0.03 -0.04 0.93 0.38 3hg1E1 LEU 76 HD23 -0.93 -0.01 -0.13 -0.04 0.89 -0.22 3hg1E1 SER 77 H -0.39 0.80 0.37 -0.55 8.46 8.69 3hg1E1 SER 77 HA -0.25 0.19 0.67 -0.75 4.49 4.35 3hg1E1 SER 77 HB2 -0.14 0.12 0.13 -0.04 3.95 4.02 3hg1E1 SER 77 HB3 -0.18 -0.04 -0.17 -0.04 3.93 3.50 3hg1E1 SER 78 H -0.13 0.58 0.35 -0.55 8.46 8.71 3hg1E1 SER 78 HA -0.08 0.18 0.89 -0.75 4.49 4.73 3hg1E1 SER 78 HB2 -0.11 0.03 -0.20 -0.04 3.95 3.63 3hg1E1 SER 78 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.75 3hg1E1 LYS 79 H -0.04 0.24 0.13 -0.55 8.42 8.20 3hg1E1 LYS 79 HA -0.03 0.06 0.45 -0.75 4.32 4.04 3hg1E1 LYS 79 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 3hg1E1 LYS 79 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 3hg1E1 LYS 79 HG2 -0.03 0.00 0.08 -0.04 1.46 1.47 3hg1E1 LYS 79 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 3hg1E1 LYS 79 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 3hg1E1 LYS 79 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3hg1E1 LYS 79 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hg1E1 LYS 79 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.87 3hg1E1 LYS 80 H -0.02 0.08 -0.22 -0.55 8.42 7.71 3hg1E1 LYS 80 HA -0.01 0.26 -0.15 -0.75 4.32 3.66 3hg1E1 LYS 80 HB2 0.00 0.02 -0.13 -0.04 1.87 1.72 3hg1E1 LYS 80 HB3 -0.00 0.17 -0.13 -0.04 1.79 1.79 3hg1E1 LYS 80 HG2 -0.00 -0.12 -0.12 -0.04 1.46 1.18 3hg1E1 LYS 80 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 3hg1E1 LYS 80 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 3hg1E1 LYS 80 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 3hg1E1 LYS 80 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3hg1E1 LYS 80 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3hg1E1 LEU 81 H -0.01 1.19 0.12 -0.55 8.37 9.12 3hg1E1 LEU 81 HA -0.00 -0.04 0.29 -0.75 4.35 3.84 3hg1E1 LEU 81 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.50 3hg1E1 LEU 81 HB3 0.01 0.01 -0.13 -0.04 1.64 1.50 3hg1E1 LEU 81 HG -0.03 0.22 -0.13 -0.04 1.64 1.66 3hg1E1 LEU 81 HD13 -0.01 0.00 -0.27 -0.04 0.93 0.61 3hg1E1 LEU 81 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.63 3hg1E1 LEU 82 H 0.02 0.19 0.18 -0.55 8.37 8.22 3hg1E1 LEU 82 HA 0.02 0.18 0.85 -0.75 4.35 4.65 3hg1E1 LEU 82 HB2 0.03 -0.09 0.03 -0.04 1.64 1.57 3hg1E1 LEU 82 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 3hg1E1 LEU 82 HG 0.02 0.11 -0.06 -0.04 1.64 1.67 3hg1E1 LEU 82 HD13 0.01 -0.06 -0.08 -0.04 0.93 0.76 3hg1E1 LEU 82 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 3hg1E1 LEU 83 H 0.03 0.19 0.10 -0.55 8.37 8.15 3hg1E1 LEU 83 HA 0.05 0.13 0.31 -0.75 4.35 4.08 3hg1E1 LEU 83 HB2 0.04 -0.08 0.13 -0.04 1.64 1.69 3hg1E1 LEU 83 HB3 0.05 0.09 0.02 -0.04 1.64 1.76 3hg1E1 LEU 83 HG 0.04 -0.04 0.08 -0.04 1.64 1.68 3hg1E1 LEU 83 HD13 0.04 0.01 0.02 -0.04 0.93 0.97 3hg1E1 LEU 83 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 3hg1E1 SER 84 H 0.03 0.03 -0.22 -0.55 8.46 7.75 3hg1E1 SER 84 HA 0.03 0.05 0.33 -0.75 4.49 4.15 3hg1E1 SER 84 HB2 0.03 -0.03 -0.04 -0.04 3.95 3.87 3hg1E1 SER 84 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 3hg1E1 ASP 85 H 0.05 0.34 -0.42 -0.55 8.40 7.83 3hg1E1 ASP 85 HA 0.12 -0.00 0.30 -0.75 4.63 4.29 3hg1E1 ASP 85 HB2 0.06 0.11 0.06 -0.04 2.71 2.90 3hg1E1 ASP 85 HB3 0.09 -0.01 0.00 -0.04 2.70 2.74 3hg1E1 SER 86 H 0.07 0.65 -0.19 -0.55 8.46 8.44 3hg1E1 SER 86 HA 0.12 0.08 0.46 -0.75 4.49 4.40 3hg1E1 SER 86 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 3hg1E1 SER 86 HB3 0.05 0.00 0.24 -0.04 3.93 4.19 3hg1E1 GLY 87 H 0.10 0.49 0.45 -0.55 8.43 8.92 3hg1E1 GLY 87 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 3hg1E1 GLY 87 HA3 -0.18 0.11 0.59 -0.51 4.01 4.02 3hg1E1 PHE 88 H 0.03 0.75 0.26 -0.55 8.34 8.83 3hg1E1 PHE 88 HA 0.03 0.17 0.87 -0.75 4.62 4.93 3hg1E1 PHE 88 HB2 -0.04 0.01 0.10 -0.04 3.15 3.18 3hg1E1 PHE 88 HB3 -0.06 0.02 0.30 -0.04 3.06 3.28 3hg1E1 PHE 88 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.04 3hg1E1 PHE 88 HE2 -0.01 0.03 -0.14 -0.04 7.38 7.21 3hg1E1 PHE 88 HZ 0.01 0.23 0.05 -0.04 7.32 7.57 3hg1E1 TYR 89 H 0.21 0.69 0.27 -0.55 8.29 8.90 3hg1E1 TYR 89 HA 0.04 0.09 0.80 -0.75 4.56 4.74 3hg1E1 TYR 89 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 3hg1E1 TYR 89 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.86 3hg1E1 TYR 89 HD2 -0.02 0.10 -0.05 -0.04 7.15 7.14 3hg1E1 TYR 89 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 3hg1E1 LEU 90 H 0.22 0.51 0.14 -0.55 8.37 8.69 3hg1E1 LEU 90 HA 0.07 0.09 0.96 -0.75 4.35 4.71 3hg1E1 LEU 90 HB2 0.13 -0.07 -0.03 -0.04 1.64 1.63 3hg1E1 LEU 90 HB3 0.22 0.01 -0.12 -0.04 1.64 1.71 3hg1E1 LEU 90 HG -0.62 0.02 -0.42 -0.04 1.64 0.58 3hg1E1 LEU 90 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 3hg1E1 LEU 90 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.51 3hg1E1 CYS 91 H 0.19 0.11 0.15 -0.55 8.50 8.40 3hg1E1 CYS 91 HA -0.14 0.35 0.97 -0.75 4.58 5.00 3hg1E1 CYS 91 HB2 -0.70 0.01 -0.05 -0.04 2.97 2.19 3hg1E1 CYS 91 HB3 -0.08 -0.07 0.06 -0.04 2.97 2.84 3hg1E1 ALA 92 H -0.04 0.50 0.34 -0.55 8.40 8.66 3hg1E1 ALA 92 HA -0.05 0.43 0.82 -0.75 4.34 4.79 3hg1E1 ALA 92 HB3 -0.51 -0.05 -0.32 -0.04 1.41 0.49 3hg1E1 TRP 93 H -0.23 0.34 0.29 -0.55 7.97 7.83 3hg1E1 TRP 93 HA 0.05 0.51 1.09 -0.75 4.62 5.51 3hg1E1 TRP 93 HB2 -0.06 0.04 -0.06 -0.04 3.23 3.11 3hg1E1 TRP 93 HB3 -0.11 -0.04 -0.23 -0.04 3.23 2.81 3hg1E1 TRP 93 HD1 -0.03 0.04 -0.09 -0.04 7.22 7.10 3hg1E1 TRP 93 HE1 -0.15 0.02 -0.18 -0.04 10.20 9.85 3hg1E1 TRP 93 HE3 0.07 0.17 -0.69 -0.04 7.59 7.11 3hg1E1 TRP 93 HZ2 -0.62 0.04 -0.12 -0.04 7.44 6.70 3hg1E1 TRP 93 HZ3 0.09 -0.11 -0.25 -0.04 7.13 6.82 3hg1E1 TRP 93 HH2 -0.14 0.01 -0.10 -0.04 7.19 6.92 3hg1E1 SER 94 H 0.41 0.55 0.32 -0.55 8.46 9.20 3hg1E1 SER 94 HA -0.25 0.26 0.86 -0.75 4.49 4.60 3hg1E1 SER 94 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.84 3hg1E1 SER 94 HB3 -0.06 -0.07 -0.26 -0.04 3.93 3.50 3hg1E1 GLU 95 H 0.19 0.17 0.07 -0.55 8.60 8.48 3hg1E1 GLU 95 HA 0.55 -0.00 0.36 -0.75 4.29 4.44 3hg1E1 GLU 95 HB2 0.19 -0.06 0.08 -0.04 2.09 2.26 3hg1E1 GLU 95 HB3 0.20 0.10 0.02 -0.04 1.99 2.26 3hg1E1 GLU 95 HG2 0.71 -0.00 0.01 -0.04 2.34 3.02 3hg1E1 GLU 95 HG3 0.44 0.02 0.04 -0.04 2.34 2.80 3hg1E1 THR 96 H 0.13 0.09 0.20 -0.55 8.28 8.15 3hg1E1 THR 96 HA 0.06 0.06 0.58 -0.75 4.39 4.34 3hg1E1 THR 96 HB 0.01 0.64 0.34 -0.04 4.32 5.27 3hg1E1 THR 96 HG23 0.04 -0.08 0.10 -0.04 1.22 1.23 3hg1E1 GLY 97 H 0.06 0.18 0.28 -0.55 8.43 8.41 3hg1E1 GLY 97 HA2 0.04 -0.02 0.33 -0.51 4.01 3.86 3hg1E1 GLY 97 HA3 0.05 0.12 0.98 -0.51 4.01 4.64 3hg1E1 LEU 98 H 0.04 0.13 0.02 -0.55 8.37 8.01 3hg1E1 LEU 98 HA 0.05 0.17 0.72 -0.75 4.35 4.53 3hg1E1 LEU 98 HB2 0.04 0.01 -0.22 -0.04 1.64 1.43 3hg1E1 LEU 98 HB3 0.03 -0.03 0.17 -0.04 1.64 1.77 3hg1E1 LEU 98 HG 0.01 0.04 0.05 -0.04 1.64 1.70 3hg1E1 LEU 98 HD13 0.03 0.00 0.03 -0.04 0.93 0.96 3hg1E1 LEU 98 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3hg1E1 GLY 99 H 0.04 0.17 -0.08 -0.55 8.43 8.01 3hg1E1 GLY 99 HA2 0.01 0.20 0.68 -0.51 4.01 4.39 3hg1E1 GLY 99 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 3hg1E1 THR 100 H -0.00 0.13 0.15 -0.55 8.28 8.01 3hg1E1 THR 100 HA -0.02 0.01 0.31 -0.75 4.39 3.94 3hg1E1 THR 100 HB -0.02 -0.08 0.17 -0.04 4.32 4.36 3hg1E1 THR 100 HG23 -0.05 0.27 0.01 -0.04 1.22 1.41 3hg1E1 GLY 101 H -0.03 -0.17 -0.97 -0.55 8.43 6.72 3hg1E1 GLY 101 HA2 -0.07 -0.01 0.19 -0.51 4.01 3.60 3hg1E1 GLY 101 HA3 -0.09 0.12 0.59 -0.51 4.01 4.12 3hg1E1 GLU 102 H -0.22 0.05 -0.03 -0.55 8.60 7.86 3hg1E1 GLU 102 HA -0.32 -0.03 0.37 -0.75 4.29 3.56 3hg1E1 GLU 102 HB2 -0.22 -0.01 0.04 -0.04 2.09 1.86 3hg1E1 GLU 102 HB3 -0.28 0.21 0.52 -0.04 1.99 2.39 3hg1E1 GLU 102 HG2 -0.98 0.01 -0.41 -0.04 2.34 0.92 3hg1E1 GLU 102 HG3 -0.42 -0.02 -0.03 -0.04 2.34 1.83 3hg1E1 LEU 103 H -0.50 0.00 0.12 -0.55 8.37 7.44 3hg1E1 LEU 103 HA -0.75 0.41 0.86 -0.75 4.35 4.12 3hg1E1 LEU 103 HB2 -0.61 -0.01 -0.22 -0.04 1.64 0.75 3hg1E1 LEU 103 HB3 -0.45 -0.02 -0.26 -0.04 1.64 0.87 3hg1E1 LEU 103 HG -1.10 0.02 -0.18 -0.04 1.64 0.35 3hg1E1 LEU 103 HD13 -0.42 0.01 -0.17 -0.04 0.93 0.30 3hg1E1 LEU 103 HD23 -0.35 -0.00 0.09 -0.04 0.89 0.59 3hg1E1 PHE 104 H -0.82 0.59 0.33 -0.55 8.34 7.88 3hg1E1 PHE 104 HA -0.36 0.12 0.96 -0.75 4.62 4.59 3hg1E1 PHE 104 HB2 -1.09 -0.04 0.16 -0.04 3.15 2.13 3hg1E1 PHE 104 HB3 -0.24 0.09 0.03 -0.04 3.06 2.89 3hg1E1 PHE 104 HD2 -1.59 0.09 -0.01 -0.04 7.28 5.73 3hg1E1 PHE 104 HE2 -0.55 -0.06 -0.05 -0.04 7.38 6.67 3hg1E1 PHE 104 HZ -0.20 -0.03 -0.06 -0.04 7.32 6.99 3hg1E1 PHE 105 H 0.11 0.12 0.12 -0.55 8.34 8.13 3hg1E1 PHE 105 HA 0.02 0.23 0.72 -0.75 4.62 4.83 3hg1E1 PHE 105 HB2 -0.00 0.01 0.03 -0.04 3.15 3.15 3hg1E1 PHE 105 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 3hg1E1 PHE 105 HD2 -0.05 0.02 -0.14 -0.04 7.28 7.06 3hg1E1 PHE 105 HE2 -0.22 -0.01 -0.12 -0.04 7.38 6.99 3hg1E1 PHE 105 HZ -0.39 -0.04 -0.11 -0.04 7.32 6.75 3hg1E1 GLY 106 H 0.24 0.13 0.20 -0.55 8.43 8.44 3hg1E1 GLY 106 HA2 0.13 0.29 0.83 -0.51 4.01 4.75 3hg1E1 GLY 106 HA3 0.13 -0.06 0.26 -0.51 4.01 3.83 3hg1E1 GLU 107 H 0.16 0.10 0.20 -0.55 8.60 8.51 3hg1E1 GLU 107 HA 0.15 0.03 0.40 -0.75 4.29 4.11 3hg1E1 GLU 107 HB2 0.18 0.32 0.14 -0.04 2.09 2.69 3hg1E1 GLU 107 HB3 0.17 -0.03 0.19 -0.04 1.99 2.27 3hg1E1 GLU 107 HG2 0.22 -0.24 0.35 -0.04 2.34 2.63 3hg1E1 GLU 107 HG3 0.23 0.07 0.22 -0.04 2.34 2.83 3hg1E1 GLY 108 H 0.12 -0.14 -0.30 -0.55 8.43 7.57 3hg1E1 GLY 108 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.74 3hg1E1 GLY 108 HA3 -0.25 0.14 0.62 -0.51 4.01 4.01 3hg1E1 SER 109 H -0.24 0.41 0.13 -0.55 8.46 8.21 3hg1E1 SER 109 HA 0.16 0.27 0.87 -0.75 4.49 5.03 3hg1E1 SER 109 HB2 0.09 -0.12 0.07 -0.04 3.95 3.95 3hg1E1 SER 109 HB3 0.07 0.04 -0.12 -0.04 3.93 3.89 3hg1E1 ARG 110 H 0.19 0.63 0.23 -0.55 8.46 8.95 3hg1E1 ARG 110 HA 0.35 0.10 0.82 -0.75 4.34 4.86 3hg1E1 ARG 110 HB2 0.02 -0.06 0.19 -0.04 1.90 2.00 3hg1E1 ARG 110 HB3 0.06 -0.01 0.03 -0.04 1.80 1.83 3hg1E1 ARG 110 HG2 0.30 -0.04 -0.06 -0.04 1.67 1.83 3hg1E1 ARG 110 HG3 0.12 0.16 0.09 -0.04 1.67 2.00 3hg1E1 ARG 110 HD2 -0.30 0.02 -0.02 -0.04 3.22 2.88 3hg1E1 ARG 110 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.02 3hg1E1 LEU 111 H 0.19 0.66 0.39 -0.55 8.37 9.07 3hg1E1 LEU 111 HA 0.07 0.27 1.13 -0.75 4.35 5.06 3hg1E1 LEU 111 HB2 0.09 -0.01 -0.10 -0.04 1.64 1.58 3hg1E1 LEU 111 HB3 0.31 0.13 0.21 -0.04 1.64 2.25 3hg1E1 LEU 111 HG 0.10 -0.13 -0.48 -0.04 1.64 1.09 3hg1E1 LEU 111 HD13 0.02 0.04 -0.19 -0.04 0.93 0.76 3hg1E1 LEU 111 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 3hg1E1 THR 112 H 0.04 0.88 0.34 -0.55 8.28 8.99 3hg1E1 THR 112 HA 0.05 0.12 1.05 -0.75 4.39 4.86 3hg1E1 THR 112 HB 0.02 0.03 0.22 -0.04 4.32 4.55 3hg1E1 THR 112 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 3hg1E1 VAL 113 H 0.06 0.19 0.11 -0.55 8.24 8.06 3hg1E1 VAL 113 HA 0.05 0.28 0.69 -0.75 4.13 4.40 3hg1E1 VAL 113 HB 0.06 0.04 0.18 -0.04 2.12 2.35 3hg1E1 VAL 113 HG13 0.05 -0.04 -0.56 -0.04 0.97 0.38 3hg1E1 VAL 113 HG23 0.05 0.03 -0.25 -0.04 0.95 0.74 3hg1E1 LEU 114 H 0.07 0.71 0.26 -0.55 8.37 8.86 3hg1E1 LEU 114 HA 0.11 0.14 0.76 -0.75 4.35 4.61 3hg1E1 LEU 114 HB2 0.12 0.03 -0.14 -0.04 1.64 1.61 3hg1E1 LEU 114 HB3 0.16 -0.13 -0.16 -0.04 1.64 1.46 3hg1E1 LEU 114 HG 0.09 0.09 -0.21 -0.04 1.64 1.57 3hg1E1 LEU 114 HD13 0.19 0.02 -0.12 -0.04 0.93 0.97 3hg1E1 LEU 114 HD23 0.15 0.01 -0.11 -0.04 0.89 0.89 3hg1E1 GLU 115 H 0.11 0.15 0.14 -0.55 8.60 8.45 3hg1E1 GLU 115 HA 0.06 0.11 0.74 -0.75 4.29 4.44 3hg1E1 GLU 115 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 3hg1E1 GLU 115 HB3 0.07 0.01 0.13 -0.04 1.99 2.15 3hg1E1 GLU 115 HG2 0.04 -0.01 0.08 -0.04 2.34 2.42 3hg1E1 GLU 115 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 3hg1E1 ASP 116 H 0.10 0.11 -0.02 -0.55 8.40 8.05 3hg1E1 ASP 116 HA 0.06 0.18 0.77 -0.75 4.63 4.89 3hg1E1 ASP 116 HB2 0.03 0.10 -0.12 -0.04 2.71 2.68 3hg1E1 ASP 116 HB3 0.05 0.00 0.13 -0.04 2.70 2.84 3hg1E1 LEU 117 H 0.11 0.25 0.01 -0.55 8.37 8.19 3hg1E1 LEU 117 HA 0.21 0.08 0.26 -0.75 4.35 4.15 3hg1E1 LEU 117 HB2 0.27 -0.02 0.04 -0.04 1.64 1.89 3hg1E1 LEU 117 HB3 0.37 0.11 0.06 -0.04 1.64 2.14 3hg1E1 LEU 117 HG 0.13 -0.07 -0.00 -0.04 1.64 1.66 3hg1E1 LEU 117 HD13 0.17 0.04 0.00 -0.04 0.93 1.10 3hg1E1 LEU 117 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 3hg1E1 LYS 118 H 0.05 -0.05 -0.55 -0.55 8.42 7.32 3hg1E1 LYS 118 HA -0.14 0.04 0.34 -0.75 4.32 3.81 3hg1E1 LYS 118 HB2 -0.11 -0.07 0.06 -0.04 1.87 1.72 3hg1E1 LYS 118 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 3hg1E1 LYS 118 HG2 -0.13 -0.02 0.02 -0.04 1.46 1.29 3hg1E1 LYS 118 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.30 3hg1E1 LYS 118 HD2 0.04 -0.03 -0.30 -0.04 1.69 1.37 3hg1E1 LYS 118 HD3 0.08 0.13 -0.91 -0.04 1.68 0.94 3hg1E1 LYS 118 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.94 3hg1E1 LYS 118 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 3hg1E1 ASN 119 H 0.10 0.30 -0.26 -0.55 8.53 8.12 3hg1E1 ASN 119 HA 0.23 0.06 0.34 -0.75 4.76 4.63 3hg1E1 ASN 119 HB2 0.01 0.00 0.01 -0.04 2.88 2.86 3hg1E1 ASN 119 HB3 -0.35 0.06 0.05 -0.04 2.79 2.51 3hg1E1 ASN 119 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.92 3hg1E1 ASN 119 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.66 3hg1E1 VAL 120 H 0.21 0.57 -0.40 -0.55 8.24 8.07 3hg1E1 VAL 120 HA 0.51 0.12 0.45 -0.75 4.13 4.46 3hg1E1 VAL 120 HB 0.16 0.04 0.19 -0.04 2.12 2.47 3hg1E1 VAL 120 HG13 0.25 0.01 0.02 -0.04 0.97 1.21 3hg1E1 VAL 120 HG23 0.27 -0.06 0.00 -0.04 0.95 1.12 3hg1E1 PHE 121 H 0.46 0.54 0.38 -0.55 8.34 9.17 3hg1E1 PHE 121 HA 0.03 0.10 0.83 -0.75 4.62 4.82 3hg1E1 PHE 121 HB2 0.07 0.00 0.12 -0.04 3.15 3.30 3hg1E1 PHE 121 HB3 0.00 0.11 0.10 -0.04 3.06 3.23 3hg1E1 PHE 121 HD2 0.04 0.14 -0.16 -0.04 7.28 7.26 3hg1E1 PHE 121 HE2 0.03 -0.12 -0.06 -0.04 7.38 7.20 3hg1E1 PHE 121 HZ 0.04 -0.13 -0.04 -0.04 7.32 7.16 3hg1E1 PRO 122 HA -1.90 0.07 0.52 -0.51 4.44 2.62 3hg1E1 PRO 122 HB2 -0.38 0.08 0.00 -0.04 2.28 1.94 3hg1E1 PRO 122 HB3 -0.59 0.03 -0.03 -0.04 2.02 1.39 3hg1E1 PRO 122 HG2 -0.11 0.03 -0.08 -0.04 2.03 1.82 3hg1E1 PRO 122 HG3 -0.14 0.00 -0.02 -0.04 2.03 1.83 3hg1E1 PRO 122 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 3hg1E1 PRO 122 HD3 -0.14 0.13 0.13 -0.04 3.65 3.73 3hg1E1 PRO 123 HA 0.11 0.42 0.56 -0.51 4.44 5.02 3hg1E1 PRO 123 HB2 -0.10 -0.11 -0.11 -0.04 2.28 1.92 3hg1E1 PRO 123 HB3 -0.22 0.03 -0.11 -0.04 2.02 1.68 3hg1E1 PRO 123 HG2 -0.15 -0.00 -0.04 -0.04 2.03 1.80 3hg1E1 PRO 123 HG3 -0.22 -0.02 -0.10 -0.04 2.03 1.65 3hg1E1 PRO 123 HD2 -0.40 0.09 0.13 -0.04 3.68 3.45 3hg1E1 PRO 123 HD3 -0.81 0.13 0.10 -0.04 3.65 3.04 3hg1E1 GLU 124 H 0.07 0.44 0.25 -0.55 8.60 8.81 3hg1E1 GLU 124 HA -0.02 0.16 0.89 -0.75 4.29 4.56 3hg1E1 GLU 124 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 3hg1E1 GLU 124 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.95 3hg1E1 GLU 124 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 3hg1E1 GLU 124 HG3 0.01 0.11 -0.22 -0.04 2.34 2.19 3hg1E1 VAL 125 H -0.04 0.20 -0.04 -0.55 8.24 7.81 3hg1E1 VAL 125 HA -0.01 0.11 0.43 -0.75 4.13 3.91 3hg1E1 VAL 125 HB -0.07 0.05 -0.23 -0.04 2.12 1.83 3hg1E1 VAL 125 HG13 -0.10 -0.05 -0.28 -0.04 0.97 0.49 3hg1E1 VAL 125 HG23 -0.09 0.08 -0.02 -0.04 0.95 0.87 3hg1E1 ALA 126 H 0.02 0.29 0.10 -0.55 8.40 8.27 3hg1E1 ALA 126 HA -0.08 0.10 0.76 -0.75 4.34 4.37 3hg1E1 ALA 126 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 3hg1E1 VAL 127 H -0.07 0.15 0.09 -0.55 8.24 7.86 3hg1E1 VAL 127 HA 0.14 0.12 0.94 -0.75 4.13 4.58 3hg1E1 VAL 127 HB -0.05 -0.16 0.00 -0.04 2.12 1.87 3hg1E1 VAL 127 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 3hg1E1 VAL 127 HG23 0.25 0.01 -0.32 -0.04 0.95 0.85 3hg1E1 PHE 128 H 0.49 0.71 0.48 -0.55 8.34 9.47 3hg1E1 PHE 128 HA 0.03 0.08 0.66 -0.75 4.62 4.64 3hg1E1 PHE 128 HB2 0.00 -0.02 0.15 -0.04 3.15 3.25 3hg1E1 PHE 128 HB3 -0.01 0.00 0.15 -0.04 3.06 3.16 3hg1E1 PHE 128 HD2 0.02 0.07 0.13 -0.04 7.28 7.45 3hg1E1 PHE 128 HE2 0.02 0.01 0.03 -0.04 7.38 7.40 3hg1E1 PHE 128 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 3hg1E1 GLU 129 H 0.12 0.19 0.24 -0.55 8.60 8.59 3hg1E1 GLU 129 HA -0.29 0.11 0.99 -0.75 4.29 4.35 3hg1E1 GLU 129 HB2 -0.32 0.04 0.05 -0.04 2.09 1.81 3hg1E1 GLU 129 HB3 0.05 0.02 -0.07 -0.04 1.99 1.94 3hg1E1 GLU 129 HG2 0.12 -0.09 0.14 -0.04 2.34 2.47 3hg1E1 GLU 129 HG3 0.15 0.09 -0.01 -0.04 2.34 2.52 3hg1E1 PRO 130 HA -0.27 0.05 0.24 -0.51 4.44 3.94 3hg1E1 PRO 130 HB2 -0.35 0.12 -0.13 -0.04 2.28 1.88 3hg1E1 PRO 130 HB3 -0.37 -0.08 0.11 -0.04 2.02 1.64 3hg1E1 PRO 130 HG2 -3.02 0.12 -0.04 -0.04 2.03 -0.95 3hg1E1 PRO 130 HG3 -0.99 -0.12 -0.15 -0.04 2.03 0.73 3hg1E1 PRO 130 HD2 -1.57 0.15 0.13 -0.04 3.68 2.35 3hg1E1 PRO 130 HD3 -0.84 0.10 -0.05 -0.04 3.65 2.81 3hg1E1 SER 131 H -0.09 0.08 0.13 -0.55 8.46 8.04 3hg1E1 SER 131 HA 0.01 0.27 1.00 -0.75 4.49 5.01 3hg1E1 SER 131 HB2 -0.04 0.15 -0.11 -0.04 3.95 3.92 3hg1E1 SER 131 HB3 -0.05 -0.10 -0.00 -0.04 3.93 3.74 3hg1E1 GLU 132 H 0.03 0.18 0.10 -0.55 8.60 8.36 3hg1E1 GLU 132 HA 0.05 0.09 0.33 -0.75 4.29 4.01 3hg1E1 GLU 132 HB2 0.01 -0.24 0.13 -0.04 2.09 1.95 3hg1E1 GLU 132 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 3hg1E1 GLU 132 HG2 0.04 0.05 0.09 -0.04 2.34 2.48 3hg1E1 GLU 132 HG3 0.03 -0.03 0.17 -0.04 2.34 2.47 3hg1E1 ALA 133 H -0.01 0.00 -0.10 -0.55 8.40 7.74 3hg1E1 ALA 133 HA 0.02 0.18 0.25 -0.75 4.34 4.04 3hg1E1 ALA 133 HB3 -0.11 -0.03 0.05 -0.04 1.41 1.28 3hg1E1 GLU 134 H -0.06 0.04 -0.09 -0.55 8.60 7.95 3hg1E1 GLU 134 HA 0.01 -0.05 0.26 -0.75 4.29 3.75 3hg1E1 GLU 134 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 3hg1E1 GLU 134 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 3hg1E1 GLU 134 HG2 -0.03 0.29 -0.23 -0.04 2.34 2.33 3hg1E1 GLU 134 HG3 -0.04 -0.04 -0.08 -0.04 2.34 2.14 3hg1E1 ILE 135 H 0.02 0.00 -0.25 -0.55 8.25 7.48 3hg1E1 ILE 135 HA 0.06 -0.20 0.60 -0.75 4.18 3.90 3hg1E1 ILE 135 HB 0.10 0.15 0.22 -0.04 1.89 2.32 3hg1E1 ILE 135 HG12 0.19 0.03 -0.01 -0.04 1.49 1.66 3hg1E1 ILE 135 HG13 0.05 0.11 0.07 -0.04 1.21 1.39 3hg1E1 ILE 135 HG23 0.15 -0.04 -0.01 -0.04 0.93 0.99 3hg1E1 ILE 135 HD13 -0.02 -0.07 -0.04 -0.04 0.88 0.72 3hg1E1 SER 136 H 0.07 -0.31 0.41 -0.55 8.46 8.08 3hg1E1 SER 136 HA 0.06 -0.10 0.40 -0.75 4.49 4.10 3hg1E1 SER 136 HB2 0.06 0.11 0.64 -0.04 3.95 4.72 3hg1E1 SER 136 HB3 0.06 0.21 0.11 -0.04 3.93 4.27 3hg1E1 HIS 137 H 0.07 -0.15 0.26 -0.55 8.41 8.05 3hg1E1 HIS 137 HA 0.01 0.05 0.35 -0.75 4.63 4.28 3hg1E1 HIS 137 HB2 0.01 0.45 0.39 -0.04 3.26 4.07 3hg1E1 HIS 137 HB3 0.00 -0.08 -0.46 -0.04 3.20 2.62 3hg1E1 HIS 137 HD2 0.00 0.03 0.05 -0.04 6.97 7.00 3hg1E1 HIS 137 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3hg1E1 THR 138 H 0.10 0.10 0.44 -0.55 8.28 8.36 3hg1E1 THR 138 HA 0.03 0.24 0.90 -0.75 4.39 4.81 3hg1E1 THR 138 HB 0.05 0.05 0.10 -0.04 4.32 4.48 3hg1E1 THR 138 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 3hg1E1 GLN 139 H 0.05 -0.26 0.48 -0.55 8.47 8.20 3hg1E1 GLN 139 HA 0.05 0.03 0.46 -0.75 4.36 4.15 3hg1E1 GLN 139 HB2 0.02 0.26 -0.19 -0.04 2.15 2.20 3hg1E1 GLN 139 HB3 0.04 -0.06 0.29 -0.04 2.02 2.24 3hg1E1 GLN 139 HG2 0.02 -0.10 -0.06 -0.04 2.40 2.22 3hg1E1 GLN 139 HG3 0.02 0.06 -0.02 -0.04 2.39 2.41 3hg1E1 GLN 139 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 3hg1E1 GLN 139 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3hg1E1 LYS 140 H 0.03 0.12 -0.47 -0.55 8.42 7.54 3hg1E1 LYS 140 HA 0.02 0.01 0.87 -0.75 4.32 4.46 3hg1E1 LYS 140 HB2 -0.02 -0.02 -0.16 -0.04 1.87 1.63 3hg1E1 LYS 140 HB3 -0.04 -0.03 -0.12 -0.04 1.79 1.56 3hg1E1 LYS 140 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.25 3hg1E1 LYS 140 HG3 0.00 0.30 -0.15 -0.04 1.46 1.57 3hg1E1 LYS 140 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.52 3hg1E1 LYS 140 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 3hg1E1 LYS 140 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hg1E1 LYS 140 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3hg1E1 ALA 141 H -0.04 0.25 -0.10 -0.55 8.40 7.97 3hg1E1 ALA 141 HA -0.17 0.09 0.88 -0.75 4.34 4.38 3hg1E1 ALA 141 HB3 -0.11 0.10 0.02 -0.04 1.41 1.38 3hg1E1 THR 142 H -0.25 0.13 0.05 -0.55 8.28 7.65 3hg1E1 THR 142 HA -0.29 0.31 1.07 -0.75 4.39 4.72 3hg1E1 THR 142 HB -0.15 -0.06 0.08 -0.04 4.32 4.14 3hg1E1 THR 142 HG23 -0.15 0.01 -0.26 -0.04 1.22 0.78 3hg1E1 LEU 143 H -0.48 0.59 0.25 -0.55 8.37 8.19 3hg1E1 LEU 143 HA -0.31 0.06 0.55 -0.75 4.35 3.90 3hg1E1 LEU 143 HB2 -0.46 -0.08 0.05 -0.04 1.64 1.10 3hg1E1 LEU 143 HB3 -0.10 0.16 0.07 -0.04 1.64 1.73 3hg1E1 LEU 143 HG -1.00 -0.01 0.03 -0.04 1.64 0.62 3hg1E1 LEU 143 HD13 -0.76 -0.04 -0.05 -0.04 0.93 0.04 3hg1E1 LEU 143 HD23 -0.70 0.00 -0.11 -0.04 0.89 0.04 3hg1E1 VAL 144 H 0.09 0.54 0.10 -0.55 8.24 8.42 3hg1E1 VAL 144 HA 0.20 0.24 1.13 -0.75 4.13 4.94 3hg1E1 VAL 144 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 3hg1E1 VAL 144 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3hg1E1 VAL 144 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.59 3hg1E1 CYS 145 H 0.47 0.50 0.28 -0.55 8.50 9.20 3hg1E1 CYS 145 HA 0.14 0.09 0.84 -0.75 4.58 4.89 3hg1E1 CYS 145 HB2 -0.47 -0.00 -0.03 -0.04 2.97 2.42 3hg1E1 CYS 145 HB3 -0.03 -0.00 0.05 -0.04 2.97 2.94 3hg1E1 LEU 146 H 0.10 0.12 -0.03 -0.55 8.37 8.01 3hg1E1 LEU 146 HA 0.09 0.27 1.12 -0.75 4.35 5.07 3hg1E1 LEU 146 HB2 0.17 -0.01 -0.20 -0.04 1.64 1.55 3hg1E1 LEU 146 HB3 0.35 0.13 0.24 -0.04 1.64 2.31 3hg1E1 LEU 146 HG 0.13 -0.00 -0.17 -0.04 1.64 1.56 3hg1E1 LEU 146 HD13 0.07 0.05 -0.03 -0.04 0.93 0.97 3hg1E1 LEU 146 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 3hg1E1 ALA 147 H 0.05 0.40 0.20 -0.55 8.40 8.50 3hg1E1 ALA 147 HA 0.03 0.12 0.50 -0.75 4.34 4.24 3hg1E1 ALA 147 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 3hg1E1 THR 148 H 0.13 0.16 0.20 -0.55 8.28 8.23 3hg1E1 THR 148 HA 0.23 0.19 1.12 -0.75 4.39 5.18 3hg1E1 THR 148 HB 0.05 -0.05 0.09 -0.04 4.32 4.38 3hg1E1 THR 148 HG23 0.10 -0.01 -0.32 -0.04 1.22 0.94 3hg1E1 GLY 149 H -0.00 0.14 0.13 -0.55 8.43 8.15 3hg1E1 GLY 149 HA2 -0.10 -0.06 0.28 -0.51 4.01 3.62 3hg1E1 GLY 149 HA3 -0.03 0.00 0.35 -0.51 4.01 3.83 3hg1E1 PHE 150 H -0.16 0.26 -0.15 -0.55 8.34 7.74 3hg1E1 PHE 150 HA 0.09 0.47 0.64 -0.75 4.62 5.06 3hg1E1 PHE 150 HB2 0.18 0.06 -0.06 -0.04 3.15 3.30 3hg1E1 PHE 150 HB3 -0.02 -0.11 -0.37 -0.04 3.06 2.52 3hg1E1 PHE 150 HD2 0.16 0.10 -0.37 -0.04 7.28 7.13 3hg1E1 PHE 150 HE2 0.03 0.12 -0.22 -0.04 7.38 7.27 3hg1E1 PHE 150 HZ -0.02 -0.02 -0.33 -0.04 7.32 6.91 3hg1E1 TYR 151 H 0.56 0.56 0.24 -0.55 8.29 9.10 3hg1E1 TYR 151 HA 0.35 0.06 0.33 -0.75 4.56 4.54 3hg1E1 TYR 151 HB2 -0.01 0.14 -0.00 -0.04 3.06 3.15 3hg1E1 TYR 151 HB3 0.24 0.03 -0.01 -0.04 2.98 3.19 3hg1E1 TYR 151 HD2 0.02 0.09 -0.25 -0.04 7.15 6.97 3hg1E1 TYR 151 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.78 3hg1E1 PRO 152 HA -1.14 0.11 0.28 -0.51 4.44 3.18 3hg1E1 PRO 152 HB2 -0.07 -0.05 0.03 -0.04 2.28 2.15 3hg1E1 PRO 152 HB3 -0.22 -0.01 0.08 -0.04 2.02 1.84 3hg1E1 PRO 152 HG2 0.01 0.14 -0.00 -0.04 2.03 2.13 3hg1E1 PRO 152 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3hg1E1 PRO 152 HD2 0.26 0.20 0.26 -0.04 3.68 4.37 3hg1E1 PRO 152 HD3 0.17 0.02 0.26 -0.04 3.65 4.07 3hg1E1 ASP 153 H -0.07 0.07 0.08 -0.55 8.40 7.92 3hg1E1 ASP 153 HA 0.06 0.06 0.26 -0.75 4.63 4.26 3hg1E1 ASP 153 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 3hg1E1 ASP 153 HB3 0.02 -0.07 0.14 -0.04 2.70 2.76 3hg1E1 HIS 154 H 0.16 0.06 0.00 -0.55 8.41 8.09 3hg1E1 HIS 154 HA 0.27 0.25 1.03 -0.75 4.63 5.42 3hg1E1 HIS 154 HB2 -0.00 -0.07 -0.06 -0.04 3.26 3.09 3hg1E1 HIS 154 HB3 0.02 0.01 -0.01 -0.04 3.20 3.17 3hg1E1 HIS 154 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 3hg1E1 HIS 154 HE1 0.02 -0.08 0.12 -0.04 7.75 7.77 3hg1E1 VAL 155 H -0.52 0.23 0.18 -0.55 8.24 7.58 3hg1E1 VAL 155 HA 0.20 0.15 0.70 -0.75 4.13 4.41 3hg1E1 VAL 155 HB -0.07 0.14 -0.11 -0.04 2.12 2.04 3hg1E1 VAL 155 HG13 0.05 -0.02 -0.29 -0.04 0.97 0.67 3hg1E1 VAL 155 HG23 -0.45 -0.03 -0.30 -0.04 0.95 0.13 3hg1E1 GLU 156 H 0.01 0.56 0.23 -0.55 8.60 8.85 3hg1E1 GLU 156 HA 0.13 0.17 1.00 -0.75 4.29 4.84 3hg1E1 GLU 156 HB2 0.14 -0.03 0.18 -0.04 2.09 2.33 3hg1E1 GLU 156 HB3 0.14 0.04 0.00 -0.04 1.99 2.13 3hg1E1 GLU 156 HG2 0.20 0.08 -0.11 -0.04 2.34 2.47 3hg1E1 GLU 156 HG3 0.37 -0.06 -0.38 -0.04 2.34 2.22 3hg1E1 LEU 157 H 0.03 0.20 0.10 -0.55 8.37 8.15 3hg1E1 LEU 157 HA -0.07 0.14 0.70 -0.75 4.35 4.38 3hg1E1 LEU 157 HB2 -0.08 -0.02 -0.07 -0.04 1.64 1.42 3hg1E1 LEU 157 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.63 3hg1E1 LEU 157 HG -0.22 -0.05 -0.18 -0.04 1.64 1.15 3hg1E1 LEU 157 HD13 -0.07 -0.01 -0.24 -0.04 0.93 0.56 3hg1E1 LEU 157 HD23 -0.32 0.05 -0.43 -0.04 0.89 0.15 3hg1E1 SER 158 H -0.09 0.49 0.32 -0.55 8.46 8.64 3hg1E1 SER 158 HA -0.01 0.16 0.87 -0.75 4.49 4.76 3hg1E1 SER 158 HB2 0.14 0.06 -0.18 -0.04 3.95 3.93 3hg1E1 SER 158 HB3 0.36 0.03 0.04 -0.04 3.93 4.33 3hg1E1 TRP 159 H -0.02 0.29 0.20 -0.55 7.97 7.89 3hg1E1 TRP 159 HA 0.09 0.22 1.05 -0.75 4.62 5.23 3hg1E1 TRP 159 HB2 -0.13 0.12 0.12 -0.04 3.23 3.30 3hg1E1 TRP 159 HB3 -0.03 -0.00 -0.11 -0.04 3.23 3.05 3hg1E1 TRP 159 HD1 -0.04 0.04 -0.18 -0.04 7.22 7.00 3hg1E1 TRP 159 HE1 -0.01 -0.06 -0.35 -0.04 10.20 9.74 3hg1E1 TRP 159 HE3 0.09 0.03 -0.18 -0.04 7.59 7.49 3hg1E1 TRP 159 HZ2 -0.01 -0.01 -0.25 -0.04 7.44 7.13 3hg1E1 TRP 159 HZ3 0.03 0.01 -0.25 -0.04 7.13 6.87 3hg1E1 TRP 159 HH2 -0.03 0.02 -0.36 -0.04 7.19 6.77 3hg1E1 TRP 160 H 0.46 0.82 0.30 -0.55 7.97 9.01 3hg1E1 TRP 160 HA 0.08 -0.01 0.96 -0.75 4.62 4.90 3hg1E1 TRP 160 HB2 0.03 0.09 0.04 -0.04 3.23 3.35 3hg1E1 TRP 160 HB3 0.04 -0.12 -0.11 -0.04 3.23 3.00 3hg1E1 TRP 160 HD1 -0.05 0.11 -0.39 -0.04 7.22 6.84 3hg1E1 TRP 160 HE1 -0.04 0.04 -0.19 -0.04 10.20 9.98 3hg1E1 TRP 160 HE3 0.03 -0.25 -0.15 -0.04 7.59 7.18 3hg1E1 TRP 160 HZ2 0.01 0.03 -0.10 -0.04 7.44 7.34 3hg1E1 TRP 160 HZ3 0.03 -0.02 -0.12 -0.04 7.13 6.98 3hg1E1 TRP 160 HH2 0.03 0.03 -0.08 -0.04 7.19 7.12 3hg1E1 VAL 161 H 0.17 0.18 -0.06 -0.55 8.24 7.98 3hg1E1 VAL 161 HA 0.07 0.32 1.09 -0.75 4.13 4.86 3hg1E1 VAL 161 HB 0.11 0.02 0.03 -0.04 2.12 2.24 3hg1E1 VAL 161 HG13 0.02 0.02 -0.18 -0.04 0.97 0.80 3hg1E1 VAL 161 HG23 0.26 -0.02 -0.25 -0.04 0.95 0.89 3hg1E1 ASN 162 H 0.01 0.62 0.24 -0.55 8.53 8.85 3hg1E1 ASN 162 HA 0.05 -0.06 0.39 -0.75 4.76 4.39 3hg1E1 ASN 162 HB2 0.07 0.20 0.00 -0.04 2.88 3.11 3hg1E1 ASN 162 HB3 0.05 -0.02 0.27 -0.04 2.79 3.04 3hg1E1 ASN 162 HD21 -0.10 -0.03 0.07 -0.04 7.03 6.93 3hg1E1 ASN 162 HD22 0.04 0.04 -0.00 -0.04 7.74 7.77 3hg1E1 GLY 163 H 0.21 -0.04 -0.48 -0.55 8.43 7.58 3hg1E1 GLY 163 HA2 0.33 -0.06 0.20 -0.51 4.01 3.96 3hg1E1 GLY 163 HA3 0.16 0.09 0.34 -0.51 4.01 4.10 3hg1E1 LYS 164 H 0.66 0.09 0.02 -0.55 8.42 8.64 3hg1E1 LYS 164 HA 0.21 -0.02 0.40 -0.75 4.32 4.15 3hg1E1 LYS 164 HB2 0.10 0.24 0.59 -0.04 1.87 2.76 3hg1E1 LYS 164 HB3 0.05 -0.05 0.14 -0.04 1.79 1.89 3hg1E1 LYS 164 HG2 0.13 0.03 -0.66 -0.04 1.46 0.93 3hg1E1 LYS 164 HG3 0.09 -0.04 0.04 -0.04 1.46 1.50 3hg1E1 LYS 164 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 3hg1E1 LYS 164 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.66 3hg1E1 LYS 164 HE2 0.07 -0.06 -0.00 -0.04 2.99 2.95 3hg1E1 LYS 164 HE3 0.08 0.01 -0.03 -0.04 2.99 3.00 3hg1E1 GLU 165 H 0.09 -0.05 -0.32 -0.55 8.60 7.77 3hg1E1 GLU 165 HA -0.82 0.16 0.66 -0.75 4.29 3.53 3hg1E1 GLU 165 HB2 -3.41 -0.14 -0.15 -0.04 2.09 -1.64 3hg1E1 GLU 165 HB3 -0.88 0.39 0.54 -0.04 1.99 2.00 3hg1E1 GLU 165 HG2 -0.92 -0.00 -0.16 -0.04 2.34 1.22 3hg1E1 GLU 165 HG3 -1.09 0.02 0.11 -0.04 2.34 1.33 3hg1E1 VAL 166 H -0.41 0.67 0.37 -0.55 8.24 8.32 3hg1E1 VAL 166 HA -0.17 0.16 0.92 -0.75 4.13 4.28 3hg1E1 VAL 166 HB -0.09 -0.06 0.01 -0.04 2.12 1.93 3hg1E1 VAL 166 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 3hg1E1 VAL 166 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 3hg1E1 HIS 167 H 0.00 -0.03 0.21 -0.55 8.41 8.05 3hg1E1 HIS 167 HA -0.03 0.21 0.92 -0.75 4.63 4.98 3hg1E1 HIS 167 HB2 -0.04 -0.03 0.04 -0.04 3.26 3.19 3hg1E1 HIS 167 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 3hg1E1 HIS 167 HD2 -0.08 0.01 -0.09 -0.04 6.97 6.76 3hg1E1 HIS 167 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.62 3hg1E1 SER 168 H 0.00 -0.11 0.16 -0.55 8.46 7.96 3hg1E1 SER 168 HA -0.01 0.11 0.53 -0.75 4.49 4.36 3hg1E1 SER 168 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 3hg1E1 SER 168 HB3 -0.06 0.01 0.07 -0.04 3.93 3.92 3hg1E1 GLY 169 H -0.06 0.10 0.19 -0.55 8.43 8.11 3hg1E1 GLY 169 HA2 -0.09 0.00 0.37 -0.51 4.01 3.79 3hg1E1 GLY 169 HA3 -0.12 0.07 0.42 -0.51 4.01 3.87 3hg1E1 VAL 170 H -0.07 0.13 -0.29 -0.55 8.24 7.47 3hg1E1 VAL 170 HA -0.22 0.38 1.07 -0.75 4.13 4.61 3hg1E1 VAL 170 HB -0.01 0.11 -0.09 -0.04 2.12 2.09 3hg1E1 VAL 170 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.92 3hg1E1 VAL 170 HG23 -0.21 0.18 -0.31 -0.04 0.95 0.57 3hg1E1 CYS 171 H 0.01 0.31 0.19 -0.55 8.50 8.46 3hg1E1 CYS 171 HA 0.03 0.10 0.61 -0.75 4.58 4.56 3hg1E1 CYS 171 HB2 -0.02 0.08 -0.35 -0.04 2.97 2.63 3hg1E1 CYS 171 HB3 -0.01 -0.09 0.02 -0.04 2.97 2.85 3hg1E1 THR 172 H 0.07 0.28 0.17 -0.55 8.28 8.26 3hg1E1 THR 172 HA 0.12 0.17 1.25 -0.75 4.39 5.17 3hg1E1 THR 172 HB 0.10 0.03 0.07 -0.04 4.32 4.48 3hg1E1 THR 172 HG23 0.09 0.08 -0.09 -0.04 1.22 1.26 3hg1E1 ASP 173 H 0.08 0.58 0.32 -0.55 8.40 8.83 3hg1E1 ASP 173 HA 0.05 0.03 0.39 -0.75 4.63 4.34 3hg1E1 ASP 173 HB2 0.08 -0.06 0.15 -0.04 2.71 2.84 3hg1E1 ASP 173 HB3 0.06 0.10 0.15 -0.04 2.70 2.97 3hg1E1 PRO 174 HA 0.02 0.06 0.46 -0.51 4.44 4.48 3hg1E1 PRO 174 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 3hg1E1 PRO 174 HB3 0.00 -0.01 0.14 -0.04 2.02 2.12 3hg1E1 PRO 174 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 3hg1E1 PRO 174 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 3hg1E1 PRO 174 HD2 0.03 0.06 0.27 -0.04 3.68 4.00 3hg1E1 PRO 174 HD3 0.02 0.11 0.21 -0.04 3.65 3.96 3hg1E1 GLN 175 H 0.06 0.22 -0.06 -0.55 8.47 8.14 3hg1E1 GLN 175 HA 0.23 0.12 0.30 -0.75 4.36 4.26 3hg1E1 GLN 175 HB2 0.06 0.02 0.16 -0.04 2.15 2.35 3hg1E1 GLN 175 HB3 -0.01 0.09 -0.00 -0.04 2.02 2.06 3hg1E1 GLN 175 HG2 -0.00 0.20 -0.26 -0.04 2.40 2.30 3hg1E1 GLN 175 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 3hg1E1 GLN 175 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.82 3hg1E1 GLN 175 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.61 3hg1E1 PRO 176 HA 0.09 0.15 0.70 -0.51 4.44 4.88 3hg1E1 PRO 176 HB2 -0.07 -0.05 -0.02 -0.04 2.28 2.11 3hg1E1 PRO 176 HB3 0.27 -0.02 0.00 -0.04 2.02 2.23 3hg1E1 PRO 176 HG2 -0.42 -0.02 -0.03 -0.04 2.03 1.52 3hg1E1 PRO 176 HG3 0.06 0.21 0.00 -0.04 2.03 2.26 3hg1E1 PRO 176 HD2 0.06 0.07 0.15 -0.04 3.68 3.93 3hg1E1 PRO 176 HD3 0.46 0.12 0.16 -0.04 3.65 4.34 3hg1E1 LEU 177 H 0.08 0.36 0.32 -0.55 8.37 8.58 3hg1E1 LEU 177 HA 0.07 0.15 0.92 -0.75 4.35 4.73 3hg1E1 LEU 177 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 3hg1E1 LEU 177 HB3 0.04 0.02 -0.00 -0.04 1.64 1.66 3hg1E1 LEU 177 HG 0.06 -0.03 0.05 -0.04 1.64 1.68 3hg1E1 LEU 177 HD13 0.04 0.00 -0.39 -0.04 0.93 0.55 3hg1E1 LEU 177 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3hg1E1 LYS 178 H 0.17 0.10 0.11 -0.55 8.42 8.24 3hg1E1 LYS 178 HA 0.11 0.29 0.38 -0.75 4.32 4.33 3hg1E1 LYS 178 HB2 0.08 -0.06 0.06 -0.04 1.87 1.91 3hg1E1 LYS 178 HB3 -0.01 -0.12 -0.28 -0.04 1.79 1.34 3hg1E1 LYS 178 HG2 0.28 0.21 -0.14 -0.04 1.46 1.76 3hg1E1 LYS 178 HG3 0.33 -0.01 0.01 -0.04 1.46 1.76 3hg1E1 LYS 178 HD2 0.08 -0.09 0.04 -0.04 1.69 1.68 3hg1E1 LYS 178 HD3 0.03 -0.04 -0.15 -0.04 1.68 1.48 3hg1E1 LYS 178 HE2 0.25 0.20 -0.03 -0.04 2.99 3.37 3hg1E1 LYS 178 HE3 0.19 -0.02 0.01 -0.04 2.99 3.13 3hg1E1 GLU 179 H -0.13 0.71 0.19 -0.55 8.60 8.83 3hg1E1 GLU 179 HA -0.03 0.10 0.55 -0.75 4.29 4.16 3hg1E1 GLU 179 HB2 -0.12 0.01 0.03 -0.04 2.09 1.98 3hg1E1 GLU 179 HB3 -0.06 -0.03 0.15 -0.04 1.99 2.00 3hg1E1 GLU 179 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.17 3hg1E1 GLU 179 HG3 -0.09 0.09 -0.21 -0.04 2.34 2.09 3hg1E1 GLN 180 H -0.03 -0.04 -0.97 -0.55 8.47 6.88 3hg1E1 GLN 180 HA -0.02 0.06 0.24 -0.75 4.36 3.88 3hg1E1 GLN 180 HB2 -0.04 -0.03 0.11 -0.04 2.15 2.15 3hg1E1 GLN 180 HB3 -0.05 0.44 0.52 -0.04 2.02 2.90 3hg1E1 GLN 180 HG2 -0.10 -0.11 -0.49 -0.04 2.40 1.66 3hg1E1 GLN 180 HG3 -0.07 -0.08 -0.06 -0.04 2.39 2.14 3hg1E1 GLN 180 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.84 3hg1E1 GLN 180 HE22 -0.05 0.10 0.05 -0.04 7.69 7.74 3hg1E1 PRO 181 HA 0.02 0.05 0.34 -0.51 4.44 4.34 3hg1E1 PRO 181 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 3hg1E1 PRO 181 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 3hg1E1 PRO 181 HG2 0.01 0.06 0.05 -0.04 2.03 2.12 3hg1E1 PRO 181 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 3hg1E1 PRO 181 HD2 -0.00 0.13 0.09 -0.04 3.68 3.86 3hg1E1 PRO 181 HD3 0.00 0.25 0.03 -0.04 3.65 3.89 3hg1E1 ALA 182 H -0.01 0.05 -0.73 -0.55 8.40 7.17 3hg1E1 ALA 182 HA -0.00 0.08 0.57 -0.75 4.34 4.24 3hg1E1 ALA 182 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3hg1E1 LEU 183 H -0.00 0.29 0.16 -0.55 8.37 8.27 3hg1E1 LEU 183 HA -0.02 0.03 0.32 -0.75 4.35 3.93 3hg1E1 LEU 183 HB2 -0.04 0.47 0.42 -0.04 1.64 2.44 3hg1E1 LEU 183 HB3 -0.06 -0.04 -0.17 -0.04 1.64 1.33 3hg1E1 LEU 183 HG -0.04 0.02 0.12 -0.04 1.64 1.70 3hg1E1 LEU 183 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.79 3hg1E1 LEU 183 HD23 -0.07 -0.11 -0.15 -0.04 0.89 0.51 3hg1E1 ASN 184 H 0.00 0.28 0.05 -0.55 8.53 8.31 3hg1E1 ASN 184 HA 0.06 0.06 0.42 -0.75 4.76 4.54 3hg1E1 ASN 184 HB2 0.02 0.32 0.71 -0.04 2.88 3.89 3hg1E1 ASN 184 HB3 0.06 -0.02 0.09 -0.04 2.79 2.89 3hg1E1 ASN 184 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 3hg1E1 ASN 184 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 3hg1E1 ASP 185 H -0.03 0.45 -0.39 -0.55 8.40 7.89 3hg1E1 ASP 185 HA -0.07 0.05 0.37 -0.75 4.63 4.23 3hg1E1 ASP 185 HB2 -0.14 -0.03 -0.07 -0.04 2.71 2.43 3hg1E1 ASP 185 HB3 -0.30 0.03 -0.00 -0.04 2.70 2.39 3hg1E1 SER 186 H -0.11 -0.14 -0.54 -0.55 8.46 7.12 3hg1E1 SER 186 HA -0.20 -0.05 0.18 -0.75 4.49 3.67 3hg1E1 SER 186 HB2 -0.10 0.13 -0.16 -0.04 3.95 3.78 3hg1E1 SER 186 HB3 -0.15 -0.02 -0.25 -0.04 3.93 3.46 3hg1E1 ARG 187 H -0.25 -0.04 0.07 -0.55 8.46 7.68 3hg1E1 ARG 187 HA -0.22 0.35 0.60 -0.75 4.34 4.32 3hg1E1 ARG 187 HB2 -0.21 -0.18 -0.01 -0.04 1.90 1.47 3hg1E1 ARG 187 HB3 -0.14 0.04 -0.38 -0.04 1.80 1.29 3hg1E1 ARG 187 HG2 -0.07 0.17 -0.19 -0.04 1.67 1.54 3hg1E1 ARG 187 HG3 -0.25 -0.15 -0.14 -0.04 1.67 1.09 3hg1E1 ARG 187 HD2 -0.62 -0.03 -0.07 -0.04 3.22 2.46 3hg1E1 ARG 187 HD3 -0.34 -0.14 -0.03 -0.04 3.22 2.67 3hg1E1 TYR 188 H -0.46 0.76 0.25 -0.55 8.29 8.28 3hg1E1 TYR 188 HA -0.23 0.18 1.06 -0.75 4.56 4.82 3hg1E1 TYR 188 HB2 -1.22 0.08 -0.08 -0.04 3.06 1.79 3hg1E1 TYR 188 HB3 -0.34 -0.08 -0.02 -0.04 2.98 2.50 3hg1E1 TYR 188 HD2 -0.10 0.03 -0.50 -0.04 7.15 6.54 3hg1E1 TYR 188 HE2 0.01 -0.16 -0.14 -0.04 6.85 6.52 3hg1E1 ALA 189 H 0.03 0.41 0.32 -0.55 8.40 8.61 3hg1E1 ALA 189 HA 0.25 0.24 0.92 -0.75 4.34 4.98 3hg1E1 ALA 189 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 3hg1E1 LEU 190 H 0.20 0.65 0.34 -0.55 8.37 9.01 3hg1E1 LEU 190 HA 0.12 0.06 0.64 -0.75 4.35 4.41 3hg1E1 LEU 190 HB2 0.28 0.11 -0.36 -0.04 1.64 1.63 3hg1E1 LEU 190 HB3 0.11 -0.07 -0.10 -0.04 1.64 1.54 3hg1E1 LEU 190 HG 0.07 0.01 -0.13 -0.04 1.64 1.55 3hg1E1 LEU 190 HD13 0.11 0.02 -0.21 -0.04 0.93 0.81 3hg1E1 LEU 190 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.65 3hg1E1 SER 191 H 0.08 0.18 0.25 -0.55 8.46 8.42 3hg1E1 SER 191 HA 0.08 0.32 1.14 -0.75 4.49 5.27 3hg1E1 SER 191 HB2 0.06 0.09 0.14 -0.04 3.95 4.20 3hg1E1 SER 191 HB3 0.05 -0.00 -0.04 -0.04 3.93 3.89 3hg1E1 SER 192 H 0.17 0.54 0.40 -0.55 8.46 9.02 3hg1E1 SER 192 HA 0.16 0.28 0.92 -0.75 4.49 5.09 3hg1E1 SER 192 HB2 0.42 0.03 -0.07 -0.04 3.95 4.28 3hg1E1 SER 192 HB3 0.19 0.00 -0.11 -0.04 3.93 3.97 3hg1E1 ARG 193 H 0.10 0.64 0.38 -0.55 8.46 9.04 3hg1E1 ARG 193 HA 0.03 0.28 1.16 -0.75 4.34 5.06 3hg1E1 ARG 193 HB2 -0.09 -0.05 -0.03 -0.04 1.90 1.69 3hg1E1 ARG 193 HB3 -0.11 0.06 -0.04 -0.04 1.80 1.67 3hg1E1 ARG 193 HG2 -0.04 -0.02 -0.13 -0.04 1.67 1.44 3hg1E1 ARG 193 HG3 0.02 0.05 -0.32 -0.04 1.67 1.37 3hg1E1 ARG 193 HD2 0.06 0.01 -0.03 -0.04 3.22 3.21 3hg1E1 ARG 193 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3hg1E1 LEU 194 H -0.59 0.60 0.16 -0.55 8.37 7.99 3hg1E1 LEU 194 HA -0.64 0.39 1.04 -0.75 4.35 4.37 3hg1E1 LEU 194 HB2 -2.68 -0.04 -0.10 -0.04 1.64 -1.22 3hg1E1 LEU 194 HB3 -1.60 -0.08 0.08 -0.04 1.64 0.00 3hg1E1 LEU 194 HG -0.47 -0.03 -0.34 -0.04 1.64 0.76 3hg1E1 LEU 194 HD13 -0.40 0.07 -0.07 -0.04 0.93 0.49 3hg1E1 LEU 194 HD23 -0.18 -0.03 -0.18 -0.04 0.89 0.46 3hg1E1 ARG 195 H -0.29 0.56 0.20 -0.55 8.46 8.39 3hg1E1 ARG 195 HA -0.26 0.43 1.25 -0.75 4.34 5.00 3hg1E1 ARG 195 HB2 -0.17 -0.03 -0.10 -0.04 1.90 1.57 3hg1E1 ARG 195 HB3 -0.14 -0.01 0.05 -0.04 1.80 1.66 3hg1E1 ARG 195 HG2 -0.10 -0.09 -0.28 -0.04 1.67 1.16 3hg1E1 ARG 195 HG3 -0.14 -0.07 -0.57 -0.04 1.67 0.85 3hg1E1 ARG 195 HD2 -0.09 0.03 -0.15 -0.04 3.22 2.97 3hg1E1 ARG 195 HD3 -0.07 0.01 -0.12 -0.04 3.22 2.99 3hg1E1 VAL 196 H -0.15 0.93 0.41 -0.55 8.24 8.89 3hg1E1 VAL 196 HA -0.09 0.11 0.84 -0.75 4.13 4.23 3hg1E1 VAL 196 HB -0.05 -0.04 -0.03 -0.04 2.12 1.95 3hg1E1 VAL 196 HG13 -0.11 0.00 -0.35 -0.04 0.97 0.47 3hg1E1 VAL 196 HG23 0.19 0.03 -0.13 -0.04 0.95 0.99 3hg1E1 SER 197 H -0.01 0.17 0.14 -0.55 8.46 8.21 3hg1E1 SER 197 HA 0.05 0.10 0.48 -0.75 4.49 4.37 3hg1E1 SER 197 HB2 0.10 -0.02 0.11 -0.04 3.95 4.10 3hg1E1 SER 197 HB3 0.04 0.10 0.18 -0.04 3.93 4.21 3hg1E1 ALA 198 H 0.09 0.59 0.27 -0.55 8.40 8.80 3hg1E1 ALA 198 HA 0.21 0.10 0.23 -0.75 4.34 4.13 3hg1E1 ALA 198 HB3 0.11 0.01 -0.19 -0.04 1.41 1.29 3hg1E1 THR 199 H 0.14 0.08 -0.31 -0.55 8.28 7.63 3hg1E1 THR 199 HA 0.10 0.11 0.38 -0.75 4.39 4.23 3hg1E1 THR 199 HB 0.08 0.05 0.03 -0.04 4.32 4.44 3hg1E1 THR 199 HG23 0.07 0.00 0.01 -0.04 1.22 1.26 3hg1E1 PHE 200 H 0.33 0.45 -0.38 -0.55 8.34 8.19 3hg1E1 PHE 200 HA 0.12 0.11 0.49 -0.75 4.62 4.59 3hg1E1 PHE 200 HB2 0.11 -0.12 0.01 -0.04 3.15 3.11 3hg1E1 PHE 200 HB3 0.20 0.10 -0.10 -0.04 3.06 3.22 3hg1E1 PHE 200 HD2 0.29 -0.00 -0.18 -0.04 7.28 7.34 3hg1E1 PHE 200 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 3hg1E1 PHE 200 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 3hg1E1 TRP 201 H 0.48 0.28 -0.18 -0.55 7.97 8.00 3hg1E1 TRP 201 HA 0.39 0.09 0.46 -0.75 4.62 4.80 3hg1E1 TRP 201 HB2 0.00 -0.04 0.00 -0.04 3.23 3.16 3hg1E1 TRP 201 HB3 0.07 0.03 0.12 -0.04 3.23 3.40 3hg1E1 TRP 201 HD1 0.03 -0.02 -0.07 -0.04 7.22 7.12 3hg1E1 TRP 201 HE1 0.03 0.06 -0.10 -0.04 10.20 10.15 3hg1E1 TRP 201 HE3 -0.29 -0.01 -0.08 -0.04 7.59 7.17 3hg1E1 TRP 201 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.45 3hg1E1 TRP 201 HZ3 0.14 -0.06 -0.19 -0.04 7.13 6.99 3hg1E1 TRP 201 HH2 0.10 -0.05 0.02 -0.04 7.19 7.21 3hg1E1 GLN 202 H 0.16 0.51 -0.05 -0.55 8.47 8.55 3hg1E1 GLN 202 HA -0.36 0.62 0.04 -0.75 4.36 3.91 3hg1E1 GLN 202 HB2 0.03 -0.02 0.01 -0.04 2.15 2.12 3hg1E1 GLN 202 HB3 -0.03 -0.16 0.02 -0.04 2.02 1.81 3hg1E1 GLN 202 HG2 0.08 0.10 0.01 -0.04 2.40 2.55 3hg1E1 GLN 202 HG3 0.20 0.18 0.11 -0.04 2.39 2.84 3hg1E1 GLN 202 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.89 3hg1E1 GLN 202 HE22 0.13 0.09 -0.03 -0.04 7.69 7.83 3hg1E1 ASP 203 H -0.06 0.09 -1.00 -0.55 8.40 6.88 3hg1E1 ASP 203 HA -0.09 0.02 0.36 -0.75 4.63 4.16 3hg1E1 ASP 203 HB2 -0.08 -0.00 0.07 -0.04 2.71 2.65 3hg1E1 ASP 203 HB3 -0.21 0.14 0.08 -0.04 2.70 2.67 3hg1E1 PRO 204 HA -0.07 0.28 0.70 -0.51 4.44 4.84 3hg1E1 PRO 204 HB2 -0.07 -0.10 0.01 -0.04 2.28 2.08 3hg1E1 PRO 204 HB3 -0.09 0.04 0.26 -0.04 2.02 2.19 3hg1E1 PRO 204 HG2 -0.07 -0.07 0.11 -0.04 2.03 1.95 3hg1E1 PRO 204 HG3 -0.09 -0.11 0.17 -0.04 2.03 1.96 3hg1E1 PRO 204 HD2 -0.09 -0.11 0.41 -0.04 3.68 3.85 3hg1E1 PRO 204 HD3 -0.16 0.20 0.13 -0.04 3.65 3.78 3hg1E1 ARG 205 H 0.17 0.02 0.19 -0.55 8.46 8.29 3hg1E1 ARG 205 HA 0.13 -0.05 0.38 -0.75 4.34 4.05 3hg1E1 ARG 205 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 3hg1E1 ARG 205 HB3 -0.04 0.27 0.37 -0.04 1.80 2.36 3hg1E1 ARG 205 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.55 3hg1E1 ARG 205 HG3 0.04 -0.08 0.11 -0.04 1.67 1.69 3hg1E1 ARG 205 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 3hg1E1 ARG 205 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 3hg1E1 ASN 206 H -0.05 0.59 -0.08 -0.55 8.53 8.44 3hg1E1 ASN 206 HA -0.16 0.07 0.75 -0.75 4.76 4.66 3hg1E1 ASN 206 HB2 -0.29 0.15 0.18 -0.04 2.88 2.88 3hg1E1 ASN 206 HB3 -0.64 -0.06 -0.05 -0.04 2.79 2.00 3hg1E1 ASN 206 HD21 -1.15 -0.14 0.04 -0.04 7.03 5.74 3hg1E1 ASN 206 HD22 -1.18 0.55 0.16 -0.04 7.74 7.22 3hg1E1 HIS 207 H -0.13 0.20 0.24 -0.55 8.41 8.17 3hg1E1 HIS 207 HA -0.66 0.16 0.87 -0.75 4.63 4.25 3hg1E1 HIS 207 HB2 -1.43 0.03 0.10 -0.04 3.26 1.92 3hg1E1 HIS 207 HB3 -0.46 -0.12 0.24 -0.04 3.20 2.82 3hg1E1 HIS 207 HD2 -3.07 -0.05 -0.03 -0.04 6.97 3.78 3hg1E1 HIS 207 HE1 -0.17 -0.02 -0.12 -0.04 7.75 7.39 3hg1E1 PHE 208 H -0.34 0.92 0.43 -0.55 8.34 8.81 3hg1E1 PHE 208 HA 0.01 0.15 0.98 -0.75 4.62 5.01 3hg1E1 PHE 208 HB2 0.15 0.00 -0.08 -0.04 3.15 3.18 3hg1E1 PHE 208 HB3 0.25 -0.05 -0.08 -0.04 3.06 3.14 3hg1E1 PHE 208 HD2 0.31 -0.01 -0.24 -0.04 7.28 7.31 3hg1E1 PHE 208 HE2 0.39 0.03 -0.16 -0.04 7.38 7.59 3hg1E1 PHE 208 HZ 0.59 0.01 -0.31 -0.04 7.32 7.58 3hg1E1 ARG 209 H 0.32 0.30 0.19 -0.55 8.46 8.72 3hg1E1 ARG 209 HA -0.04 0.16 0.86 -0.75 4.34 4.56 3hg1E1 ARG 209 HB2 -0.17 0.01 -0.05 -0.04 1.90 1.65 3hg1E1 ARG 209 HB3 0.05 -0.03 -0.04 -0.04 1.80 1.74 3hg1E1 ARG 209 HG2 -0.01 -0.04 -0.58 -0.04 1.67 1.00 3hg1E1 ARG 209 HG3 -0.04 0.14 -0.05 -0.04 1.67 1.68 3hg1E1 ARG 209 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.07 3hg1E1 ARG 209 HD3 0.02 -0.10 -0.12 -0.04 3.22 2.98 3hg1E1 CYS 210 H -0.17 0.32 0.23 -0.55 8.50 8.34 3hg1E1 CYS 210 HA -0.79 0.21 0.92 -0.75 4.58 4.16 3hg1E1 CYS 210 HB2 -1.20 0.00 0.00 -0.04 2.97 1.74 3hg1E1 CYS 210 HB3 -0.37 -0.07 0.11 -0.04 2.97 2.59 3hg1E1 GLN 211 H -0.26 0.76 0.34 -0.55 8.47 8.76 3hg1E1 GLN 211 HA -0.12 0.09 0.91 -0.75 4.36 4.50 3hg1E1 GLN 211 HB2 -0.10 0.02 -0.26 -0.04 2.15 1.78 3hg1E1 GLN 211 HB3 0.24 0.01 -0.01 -0.04 2.02 2.22 3hg1E1 GLN 211 HG2 0.02 0.01 -0.38 -0.04 2.40 2.01 3hg1E1 GLN 211 HG3 -0.11 0.01 -0.21 -0.04 2.39 2.04 3hg1E1 GLN 211 HE21 -0.20 -0.01 -0.11 -0.04 6.97 6.61 3hg1E1 GLN 211 HE22 0.01 0.03 -0.16 -0.04 7.69 7.53 3hg1E1 VAL 212 H -0.11 0.48 0.12 -0.55 8.24 8.17 3hg1E1 VAL 212 HA -0.10 0.12 0.74 -0.75 4.13 4.14 3hg1E1 VAL 212 HB -0.12 0.19 0.16 -0.04 2.12 2.31 3hg1E1 VAL 212 HG13 -0.20 -0.01 -0.31 -0.04 0.97 0.41 3hg1E1 VAL 212 HG23 -0.15 -0.04 -0.13 -0.04 0.95 0.59 3hg1E1 GLN 213 H -0.06 0.50 0.13 -0.55 8.47 8.49 3hg1E1 GLN 213 HA -0.12 0.15 0.95 -0.75 4.36 4.59 3hg1E1 GLN 213 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 3hg1E1 GLN 213 HB3 -0.08 -0.10 0.25 -0.04 2.02 2.05 3hg1E1 GLN 213 HG2 -0.10 -0.03 -0.05 -0.04 2.40 2.17 3hg1E1 GLN 213 HG3 -0.05 -0.02 -0.04 -0.04 2.39 2.24 3hg1E1 GLN 213 HE21 -0.34 0.02 -0.11 -0.04 6.97 6.50 3hg1E1 GLN 213 HE22 -0.15 -0.06 -0.12 -0.04 7.69 7.31 3hg1E1 PHE 214 H -0.03 0.67 0.34 -0.55 8.34 8.77 3hg1E1 PHE 214 HA -0.16 0.06 0.74 -0.75 4.62 4.51 3hg1E1 PHE 214 HB2 -0.14 -0.06 -0.01 -0.04 3.15 2.90 3hg1E1 PHE 214 HB3 -0.12 0.10 0.13 -0.04 3.06 3.12 3hg1E1 PHE 214 HD2 -0.04 -0.02 -0.23 -0.04 7.28 6.95 3hg1E1 PHE 214 HE2 0.10 0.03 -0.37 -0.04 7.38 7.10 3hg1E1 PHE 214 HZ 0.11 0.09 -0.26 -0.04 7.32 7.22 3hg1E1 TYR 215 H -0.54 0.30 0.16 -0.55 8.29 7.67 3hg1E1 TYR 215 HA -0.27 0.04 0.91 -0.75 4.56 4.49 3hg1E1 TYR 215 HB2 -0.21 0.05 0.12 -0.04 3.06 2.98 3hg1E1 TYR 215 HB3 -0.15 0.02 -0.03 -0.04 2.98 2.78 3hg1E1 TYR 215 HD2 -0.06 0.05 0.02 -0.04 7.15 7.12 3hg1E1 TYR 215 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.74 3hg1E1 GLY 216 H -0.18 0.05 0.05 -0.55 8.43 7.81 3hg1E1 GLY 216 HA2 -0.18 0.18 0.84 -0.51 4.01 4.34 3hg1E1 GLY 216 HA3 -0.05 0.16 0.25 -0.51 4.01 3.86 3hg1E1 LEU 217 H 0.00 0.54 0.24 -0.55 8.37 8.61 3hg1E1 LEU 217 HA 0.01 0.15 0.43 -0.75 4.35 4.18 3hg1E1 LEU 217 HB2 -0.15 -0.07 -0.31 -0.04 1.64 1.08 3hg1E1 LEU 217 HB3 -0.05 0.01 0.06 -0.04 1.64 1.62 3hg1E1 LEU 217 HG -0.07 0.17 0.08 -0.04 1.64 1.77 3hg1E1 LEU 217 HD13 -0.39 0.00 -0.05 -0.04 0.93 0.46 3hg1E1 LEU 217 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 3hg1E1 SER 218 H 0.00 0.21 0.16 -0.55 8.46 8.29 3hg1E1 SER 218 HA -0.01 0.12 1.00 -0.75 4.49 4.85 3hg1E1 SER 218 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 3hg1E1 SER 218 HB3 0.02 0.04 0.07 -0.04 3.93 4.01 3hg1E1 GLU 219 H -0.00 0.09 0.12 -0.55 8.60 8.26 3hg1E1 GLU 219 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 3hg1E1 GLU 219 HB2 -0.01 0.02 0.13 -0.04 2.09 2.20 3hg1E1 GLU 219 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 3hg1E1 GLU 219 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.34 3hg1E1 GLU 219 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 3hg1E1 ASN 220 H 0.01 0.05 0.14 -0.55 8.53 8.19 3hg1E1 ASN 220 HA 0.03 -0.06 0.35 -0.75 4.76 4.33 3hg1E1 ASN 220 HB2 0.01 -0.08 -0.12 -0.04 2.88 2.65 3hg1E1 ASN 220 HB3 0.02 0.22 0.20 -0.04 2.79 3.19 3hg1E1 ASN 220 HD21 0.02 -0.02 0.02 -0.04 7.03 7.00 3hg1E1 ASN 220 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 3hg1E1 ASP 221 H 0.05 0.08 -0.09 -0.55 8.40 7.89 3hg1E1 ASP 221 HA 0.05 0.03 0.62 -0.75 4.63 4.58 3hg1E1 ASP 221 HB2 0.03 0.19 -0.19 -0.04 2.71 2.70 3hg1E1 ASP 221 HB3 0.03 -0.01 0.13 -0.04 2.70 2.82 3hg1E1 GLU 222 H 0.07 0.11 0.07 -0.55 8.60 8.30 3hg1E1 GLU 222 HA 0.11 -0.02 0.32 -0.75 4.29 3.94 3hg1E1 GLU 222 HB2 0.06 0.02 0.12 -0.04 2.09 2.24 3hg1E1 GLU 222 HB3 0.08 0.01 0.05 -0.04 1.99 2.08 3hg1E1 GLU 222 HG2 0.05 -0.04 -0.19 -0.04 2.34 2.11 3hg1E1 GLU 222 HG3 0.05 -0.01 0.02 -0.04 2.34 2.35 3hg1E1 TRP 223 H 0.17 0.14 0.06 -0.55 7.97 7.79 3hg1E1 TRP 223 HA -0.00 -0.02 0.60 -0.75 4.62 4.44 3hg1E1 TRP 223 HB2 0.00 0.24 -0.08 -0.04 3.23 3.36 3hg1E1 TRP 223 HB3 0.00 -0.05 0.06 -0.04 3.23 3.20 3hg1E1 TRP 223 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 3hg1E1 TRP 223 HE1 -0.03 0.54 -0.34 -0.04 10.20 10.33 3hg1E1 TRP 223 HE3 -0.01 0.04 0.05 -0.04 7.59 7.63 3hg1E1 TRP 223 HZ2 -0.13 0.01 -0.10 -0.04 7.44 7.18 3hg1E1 TRP 223 HZ3 -0.04 0.07 -0.24 -0.04 7.13 6.88 3hg1E1 TRP 223 HH2 -0.23 0.26 0.06 -0.04 7.19 7.24 3hg1E1 THR 224 H -0.45 0.07 0.11 -0.55 8.28 7.46 3hg1E1 THR 224 HA -0.17 0.20 0.69 -0.75 4.39 4.36 3hg1E1 THR 224 HB -0.26 -0.03 0.05 -0.04 4.32 4.03 3hg1E1 THR 224 HG23 -0.12 0.00 -0.01 -0.04 1.22 1.05 3hg1E1 GLN 225 H -1.40 -0.04 -0.04 -0.55 8.47 6.45 3hg1E1 GLN 225 HA -0.35 -0.05 0.36 -0.75 4.36 3.56 3hg1E1 GLN 225 HB2 -1.12 0.13 -0.03 -0.04 2.15 1.08 3hg1E1 GLN 225 HB3 -0.19 -0.05 0.02 -0.04 2.02 1.76 3hg1E1 GLN 225 HG2 -1.47 -0.14 0.08 -0.04 2.40 0.82 3hg1E1 GLN 225 HG3 -0.73 0.20 0.06 -0.04 2.39 1.89 3hg1E1 GLN 225 HE21 -0.18 -0.00 0.00 -0.04 6.97 6.75 3hg1E1 GLN 225 HE22 -0.33 -0.08 0.04 -0.04 7.69 7.29 3hg1E1 ASP 226 H -0.08 0.02 0.18 -0.55 8.40 7.97 3hg1E1 ASP 226 HA 0.01 0.09 0.40 -0.75 4.63 4.38 3hg1E1 ASP 226 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.80 3hg1E1 ASP 226 HB3 0.03 -0.06 0.13 -0.04 2.70 2.76 3hg1E1 ARG 227 H 0.12 -0.06 -0.15 -0.55 8.46 7.82 3hg1E1 ARG 227 HA 0.12 0.00 0.33 -0.75 4.34 4.04 3hg1E1 ARG 227 HB2 0.13 -0.01 0.10 -0.04 1.90 2.08 3hg1E1 ARG 227 HB3 0.13 -0.06 0.08 -0.04 1.80 1.91 3hg1E1 ARG 227 HG2 0.23 -0.19 -0.05 -0.04 1.67 1.62 3hg1E1 ARG 227 HG3 0.43 0.21 -0.26 -0.04 1.67 2.02 3hg1E1 ARG 227 HD2 0.13 0.06 -0.00 -0.04 3.22 3.37 3hg1E1 ARG 227 HD3 0.20 -0.08 0.01 -0.04 3.22 3.31 3hg1E1 ALA 228 H 0.08 0.02 0.10 -0.55 8.40 8.06 3hg1E1 ALA 228 HA 0.06 0.07 0.39 -0.75 4.34 4.10 3hg1E1 ALA 228 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 3hg1E1 LYS 229 H -0.17 0.04 0.12 -0.55 8.42 7.85 3hg1E1 LYS 229 HA -1.66 0.15 0.38 -0.75 4.32 2.43 3hg1E1 LYS 229 HB2 -0.35 0.02 0.09 -0.04 1.87 1.59 3hg1E1 LYS 229 HB3 -0.26 -0.08 0.10 -0.04 1.79 1.51 3hg1E1 LYS 229 HG2 -0.43 -0.04 -0.39 -0.04 1.46 0.56 3hg1E1 LYS 229 HG3 -0.70 0.07 -0.06 -0.04 1.46 0.73 3hg1E1 LYS 229 HD2 -0.12 -0.11 -0.17 -0.04 1.69 1.25 3hg1E1 LYS 229 HD3 -0.10 0.11 -0.18 -0.04 1.68 1.47 3hg1E1 LYS 229 HE2 0.07 0.16 -0.05 -0.04 2.99 3.12 3hg1E1 LYS 229 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 3hg1E1 PRO 230 HA -0.18 0.09 0.41 -0.51 4.44 4.25 3hg1E1 PRO 230 HB2 -0.07 -0.05 0.01 -0.04 2.28 2.13 3hg1E1 PRO 230 HB3 -0.25 0.07 0.07 -0.04 2.02 1.87 3hg1E1 PRO 230 HG2 -0.57 -0.11 0.08 -0.04 2.03 1.39 3hg1E1 PRO 230 HG3 -0.55 0.28 0.11 -0.04 2.03 1.84 3hg1E1 PRO 230 HD2 -2.40 -0.03 0.14 -0.04 3.68 1.36 3hg1E1 PRO 230 HD3 -1.29 0.33 0.22 -0.04 3.65 2.87 3hg1E1 VAL 231 H -0.11 0.42 0.09 -0.55 8.24 8.08 3hg1E1 VAL 231 HA -0.02 0.03 0.61 -0.75 4.13 3.99 3hg1E1 VAL 231 HB -0.03 0.03 0.01 -0.04 2.12 2.09 3hg1E1 VAL 231 HG13 -0.12 -0.06 -0.47 -0.04 0.97 0.28 3hg1E1 VAL 231 HG23 -0.05 0.08 -0.08 -0.04 0.95 0.86 3hg1E1 THR 232 H -0.01 0.35 0.10 -0.55 8.28 8.17 3hg1E1 THR 232 HA -0.07 0.09 0.33 -0.75 4.39 3.99 3hg1E1 THR 232 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 3hg1E1 THR 232 HG23 -0.16 0.07 0.07 -0.04 1.22 1.15 3hg1E1 GLN 233 H -0.02 0.65 0.38 -0.55 8.47 8.93 3hg1E1 GLN 233 HA -0.04 -0.02 0.48 -0.75 4.36 4.03 3hg1E1 GLN 233 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 3hg1E1 GLN 233 HB3 -0.00 0.20 0.01 -0.04 2.02 2.19 3hg1E1 GLN 233 HG2 0.18 0.29 -0.27 -0.04 2.40 2.56 3hg1E1 GLN 233 HG3 0.06 -0.13 -0.21 -0.04 2.39 2.08 3hg1E1 GLN 233 HE21 -0.07 -0.06 -0.07 -0.04 6.97 6.73 3hg1E1 GLN 233 HE22 0.00 0.11 -0.12 -0.04 7.69 7.64 3hg1E1 ILE 234 H -0.05 0.17 0.19 -0.55 8.25 8.00 3hg1E1 ILE 234 HA -0.07 0.27 1.14 -0.75 4.18 4.77 3hg1E1 ILE 234 HB -0.08 -0.04 0.15 -0.04 1.89 1.88 3hg1E1 ILE 234 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.28 3hg1E1 ILE 234 HG13 -0.08 0.06 -0.06 -0.04 1.21 1.09 3hg1E1 ILE 234 HG23 -0.11 -0.00 -0.24 -0.04 0.93 0.54 3hg1E1 ILE 234 HD13 -0.08 -0.02 -0.26 -0.04 0.88 0.48 3hg1E1 VAL 235 H -0.07 0.62 0.27 -0.55 8.24 8.51 3hg1E1 VAL 235 HA -0.06 0.16 0.99 -0.75 4.13 4.47 3hg1E1 VAL 235 HB -0.09 -0.09 0.16 -0.04 2.12 2.06 3hg1E1 VAL 235 HG13 -0.06 0.08 0.02 -0.04 0.97 0.97 3hg1E1 VAL 235 HG23 -0.08 0.04 -0.17 -0.04 0.95 0.70 3hg1E1 SER 236 H -0.07 0.21 0.16 -0.55 8.46 8.21 3hg1E1 SER 236 HA -0.10 0.07 1.04 -0.75 4.49 4.74 3hg1E1 SER 236 HB2 -0.10 0.40 0.34 -0.04 3.95 4.55 3hg1E1 SER 236 HB3 -0.11 -0.23 0.18 -0.04 3.93 3.73 3hg1E1 ALA 237 H -0.11 0.54 0.36 -0.55 8.40 8.65 3hg1E1 ALA 237 HA -0.03 0.17 0.82 -0.75 4.34 4.55 3hg1E1 ALA 237 HB3 -0.06 0.05 0.01 -0.04 1.41 1.37 3hg1E1 GLU 238 H 0.02 0.15 0.21 -0.55 8.60 8.43 3hg1E1 GLU 238 HA -0.09 0.25 1.23 -0.75 4.29 4.92 3hg1E1 GLU 238 HB2 0.12 -0.03 0.07 -0.04 2.09 2.21 3hg1E1 GLU 238 HB3 0.01 -0.07 0.24 -0.04 1.99 2.14 3hg1E1 GLU 238 HG2 0.07 0.07 -0.10 -0.04 2.34 2.34 3hg1E1 GLU 238 HG3 0.05 -0.07 -0.27 -0.04 2.34 2.01 3hg1E1 ALA 239 H -0.35 0.31 0.32 -0.55 8.40 8.14 3hg1E1 ALA 239 HA 0.23 -0.01 0.42 -0.75 4.34 4.23 3hg1E1 ALA 239 HB3 0.32 0.08 0.05 -0.04 1.41 1.82 3hg1E1 TRP 240 H 0.44 0.19 0.18 -0.55 7.97 8.22 3hg1E1 TRP 240 HA 0.14 0.22 1.12 -0.75 4.62 5.35 3hg1E1 TRP 240 HB2 0.03 0.02 -0.00 -0.04 3.23 3.23 3hg1E1 TRP 240 HB3 -0.00 -0.07 0.04 -0.04 3.23 3.15 3hg1E1 TRP 240 HD1 0.13 -0.01 -0.09 -0.04 7.22 7.21 3hg1E1 TRP 240 HE1 0.13 0.01 -0.05 -0.04 10.20 10.24 3hg1E1 TRP 240 HE3 0.03 -0.11 -0.22 -0.04 7.59 7.26 3hg1E1 TRP 240 HZ2 -0.13 -0.00 -0.02 -0.04 7.44 7.25 3hg1E1 TRP 240 HZ3 -0.01 0.13 0.01 -0.04 7.13 7.22 3hg1E1 TRP 240 HH2 -0.15 0.01 0.00 -0.04 7.19 7.01 3hg1E1 GLY 241 H 0.23 0.00 0.09 -0.55 8.43 8.20 3hg1E1 GLY 241 HA2 -0.31 0.18 0.42 -0.51 4.01 3.80 3hg1E1 GLY 241 HA3 -0.11 0.06 -0.02 -0.51 4.01 3.44 3hg1E1 ARG 242 H -1.71 0.20 0.18 -0.55 8.46 6.57 3hg1E1 ARG 242 HA -0.26 -0.00 0.94 -0.75 4.34 4.26 3hg1E1 ARG 242 HB2 -0.18 -0.10 0.03 -0.04 1.90 1.61 3hg1E1 ARG 242 HB3 -0.67 -0.05 0.15 -0.04 1.80 1.19 3hg1E1 ARG 242 HG2 -0.07 0.79 -0.28 -0.04 1.67 2.06 3hg1E1 ARG 242 HG3 -0.03 -0.18 0.00 -0.04 1.67 1.42 3hg1E1 ARG 242 HD2 0.39 -0.05 -0.03 -0.04 3.22 3.48 3hg1E1 ARG 242 HD3 0.15 -0.07 -0.02 -0.04 3.22 3.25 3hg1E1 ALA 243 H -0.15 0.00 0.20 -0.55 8.40 7.91 3hg1E1 ALA 243 HA -0.10 0.04 0.59 -0.75 4.34 4.12 3hg1E1 ALA 243 HB3 -0.05 -0.04 0.16 -0.04 1.41 1.44 3hg1E1 ASP 244 H 0.00 0.03 0.06 -0.55 8.40 7.94 3hg1E1 ASP 244 HA 0.04 0.03 0.19 -0.75 4.63 4.14 3hg1E1 ASP 244 HB2 0.03 0.00 0.04 -0.04 2.71 2.75 3hg1E1 ASP 244 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63