============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 17 0.840 147.457 54.598 -40.051 -99.200 -91.000 PHE 25 1.000 142.023 46.233 -34.655 -99.200 -91.000 PHE 42 1.000 146.050 49.848 -35.927 -99.200 -91.000 TYR 43 0.840 150.921 52.177 -34.421 -99.200 -91.000 PHE 61 1.000 140.351 49.166 -37.863 -99.200 -91.000 TYR 84 0.840 109.425 31.347 -25.934 -99.200 -91.000 TRP 102 1.040 132.244 38.817 -32.094 -99.200 -91.000 TRP6 102 1.020 130.346 39.631 -33.249 -99.200 -91.000 HIS 121 0.900 148.684 36.934 -42.694 -99.200 -91.000 TYR 150 0.840 109.946 32.130 -30.578 -99.200 -91.000 HIS 152 0.900 105.435 37.772 -30.543 -99.200 -91.000 TYR 153 0.840 107.373 36.574 -26.319 -99.200 -91.000 TRP 155 1.040 113.517 42.196 -23.043 -99.200 -91.000 TRP6 155 1.020 114.168 41.666 -20.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huwG1 ALA 2 HA -0.01 -0.15 0.24 -0.75 4.34 3.66 3huwG1 ALA 2 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3huwG1 ARG 3 H -0.01 0.09 0.10 -0.55 8.46 8.08 3huwG1 ARG 3 HA -0.02 0.22 0.69 -0.75 4.34 4.47 3huwG1 ARG 3 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3huwG1 ARG 3 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 3huwG1 ARG 3 HG2 -0.01 0.01 0.15 -0.04 1.67 1.78 3huwG1 ARG 3 HG3 -0.01 0.03 0.09 -0.04 1.67 1.74 3huwG1 ARG 3 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3huwG1 ARG 3 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 3huwG1 ARG 4 H -0.02 -0.03 -0.23 -0.55 8.46 7.63 3huwG1 ARG 4 HA -0.01 0.27 0.98 -0.75 4.34 4.83 3huwG1 ARG 4 HB2 -0.01 -0.10 0.15 -0.04 1.90 1.90 3huwG1 ARG 4 HB3 -0.01 0.03 0.02 -0.04 1.80 1.80 3huwG1 ARG 4 HG2 -0.01 0.11 -0.10 -0.04 1.67 1.63 3huwG1 ARG 4 HG3 -0.01 -0.10 -0.28 -0.04 1.67 1.24 3huwG1 ARG 4 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3huwG1 ARG 4 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 3huwG1 ARG 5 H -0.01 0.07 0.13 -0.55 8.46 8.09 3huwG1 ARG 5 HA -0.01 0.24 0.90 -0.75 4.34 4.71 3huwG1 ARG 5 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.88 3huwG1 ARG 5 HB3 -0.01 0.11 -0.04 -0.04 1.80 1.82 3huwG1 ARG 5 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3huwG1 ARG 5 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.67 3huwG1 ARG 5 HD2 -0.01 -0.13 -0.48 -0.04 3.22 2.56 3huwG1 ARG 5 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3huwG1 ARG 6 H -0.02 0.17 0.10 -0.55 8.46 8.16 3huwG1 ARG 6 HA -0.03 0.10 0.32 -0.75 4.34 3.98 3huwG1 ARG 6 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 3huwG1 ARG 6 HB3 -0.02 0.00 0.17 -0.04 1.80 1.92 3huwG1 ARG 6 HG2 -0.02 -0.04 0.19 -0.04 1.67 1.76 3huwG1 ARG 6 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 3huwG1 ARG 6 HD2 -0.03 0.03 0.04 -0.04 3.22 3.23 3huwG1 ARG 6 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 3huwG1 ALA 7 H -0.02 0.98 -0.07 -0.55 8.40 8.74 3huwG1 ALA 7 HA -0.01 0.01 0.26 -0.75 4.34 3.85 3huwG1 ALA 7 HB3 -0.01 0.01 0.00 -0.04 1.41 1.36 3huwG1 GLU 8 H -0.01 0.07 -0.03 -0.55 8.60 8.09 3huwG1 GLU 8 HA -0.01 0.13 0.46 -0.75 4.29 4.12 3huwG1 GLU 8 HB2 -0.01 -0.07 -0.06 -0.04 2.09 1.92 3huwG1 GLU 8 HB3 -0.00 0.03 0.07 -0.04 1.99 2.04 3huwG1 GLU 8 HG2 -0.01 0.07 0.10 -0.04 2.34 2.46 3huwG1 GLU 8 HG3 -0.01 0.01 -0.43 -0.04 2.34 1.88 3huwG1 VAL 9 H -0.01 0.15 0.03 -0.55 8.24 7.87 3huwG1 VAL 9 HA -0.01 -0.05 0.33 -0.75 4.13 3.65 3huwG1 VAL 9 HB -0.00 0.00 0.04 -0.04 2.12 2.12 3huwG1 VAL 9 HG13 0.00 -0.00 -0.28 -0.04 0.97 0.65 3huwG1 VAL 9 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 3huwG1 ARG 10 H -0.00 0.03 0.09 -0.55 8.46 8.02 3huwG1 ARG 10 HA 0.00 0.09 0.53 -0.75 4.34 4.20 3huwG1 ARG 10 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 3huwG1 ARG 10 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 3huwG1 ARG 10 HG2 0.00 0.14 -0.18 -0.04 1.67 1.59 3huwG1 ARG 10 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 3huwG1 ARG 10 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 3huwG1 ARG 10 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3huwG1 GLN 11 H 0.00 0.14 0.26 -0.55 8.47 8.33 3huwG1 GLN 11 HA 0.01 -0.06 0.43 -0.75 4.36 3.99 3huwG1 GLN 11 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 3huwG1 GLN 11 HB3 0.01 -0.01 0.18 -0.04 2.02 2.16 3huwG1 GLN 11 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 3huwG1 GLN 11 HG3 0.01 0.19 -0.16 -0.04 2.39 2.39 3huwG1 GLN 11 HE21 0.02 -0.14 -0.09 -0.04 6.97 6.73 3huwG1 GLN 11 HE22 0.02 0.22 -0.29 -0.04 7.69 7.60 3huwG1 LEU 12 H 0.02 0.00 0.11 -0.55 8.37 7.96 3huwG1 LEU 12 HA 0.02 0.15 0.40 -0.75 4.35 4.17 3huwG1 LEU 12 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 3huwG1 LEU 12 HB3 0.03 -0.29 0.18 -0.04 1.64 1.52 3huwG1 LEU 12 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 3huwG1 LEU 12 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 3huwG1 LEU 12 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 3huwG1 GLN 13 H 0.03 0.13 0.06 -0.55 8.47 8.14 3huwG1 GLN 13 HA 0.02 0.21 0.65 -0.75 4.36 4.48 3huwG1 GLN 13 HB2 0.01 0.12 -0.11 -0.04 2.15 2.13 3huwG1 GLN 13 HB3 0.02 -0.10 0.02 -0.04 2.02 1.91 3huwG1 GLN 13 HG2 0.01 -0.07 -0.09 -0.04 2.40 2.22 3huwG1 GLN 13 HG3 0.02 0.21 -0.40 -0.04 2.39 2.18 3huwG1 GLN 13 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 3huwG1 GLN 13 HE22 0.01 0.09 -0.08 -0.04 7.69 7.67 3huwG1 PRO 14 HA 0.04 -0.24 -0.27 -0.51 4.44 3.46 3huwG1 PRO 14 HB2 0.02 0.13 -0.03 -0.04 2.28 2.36 3huwG1 PRO 14 HB3 0.03 0.03 -0.23 -0.04 2.02 1.81 3huwG1 PRO 14 HG2 0.02 0.12 0.01 -0.04 2.03 2.13 3huwG1 PRO 14 HG3 0.03 -0.06 -0.01 -0.04 2.03 1.95 3huwG1 PRO 14 HD2 0.02 0.17 0.11 -0.04 3.68 3.93 3huwG1 PRO 14 HD3 0.02 0.16 0.04 -0.04 3.65 3.83 3huwG1 ASP 15 H 0.05 0.10 0.21 -0.55 8.40 8.20 3huwG1 ASP 15 HA 0.03 0.19 0.41 -0.75 4.63 4.51 3huwG1 ASP 15 HB2 0.03 0.20 0.21 -0.04 2.71 3.11 3huwG1 ASP 15 HB3 0.05 -0.27 0.14 -0.04 2.70 2.58 3huwG1 LEU 16 H 0.05 0.19 0.08 -0.55 8.37 8.14 3huwG1 LEU 16 HA -0.01 0.26 0.82 -0.75 4.35 4.67 3huwG1 LEU 16 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 3huwG1 LEU 16 HB3 -0.01 0.05 0.22 -0.04 1.64 1.86 3huwG1 LEU 16 HG 0.01 0.03 -0.14 -0.04 1.64 1.51 3huwG1 LEU 16 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3huwG1 LEU 16 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 3huwG1 VAL 17 H -0.04 -0.29 -0.41 -0.55 8.24 6.96 3huwG1 VAL 17 HA -0.22 0.23 0.55 -0.75 4.13 3.94 3huwG1 VAL 17 HB -0.24 -0.17 -0.00 -0.04 2.12 1.66 3huwG1 VAL 17 HG13 -0.66 0.02 -0.14 -0.04 0.97 0.16 3huwG1 VAL 17 HG23 -0.51 0.02 -0.17 -0.04 0.95 0.24 3huwG1 TYR 18 H 0.07 0.02 0.06 -0.55 8.29 7.88 3huwG1 TYR 18 HA -0.06 0.29 0.77 -0.75 4.56 4.81 3huwG1 TYR 18 HB2 -0.08 -0.10 -0.01 -0.04 3.06 2.82 3huwG1 TYR 18 HB3 -0.01 0.06 0.04 -0.04 2.98 3.03 3huwG1 TYR 18 HD2 -0.14 -0.02 -0.03 -0.04 7.15 6.93 3huwG1 TYR 18 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.69 3huwG1 GLY 19 H 0.01 -0.36 -0.30 -0.55 8.43 7.24 3huwG1 GLY 19 HA2 0.02 0.53 0.23 -0.51 4.01 4.29 3huwG1 GLY 19 HA3 0.02 0.13 0.29 -0.51 4.01 3.94 3huwG1 ASP 20 H 0.06 -0.10 0.15 -0.55 8.40 7.96 3huwG1 ASP 20 HA 0.06 0.27 0.81 -0.75 4.63 5.03 3huwG1 ASP 20 HB2 0.11 0.26 -0.42 -0.04 2.71 2.61 3huwG1 ASP 20 HB3 0.08 -0.13 -0.02 -0.04 2.70 2.59 3huwG1 VAL 21 H 0.06 0.32 0.14 -0.55 8.24 8.20 3huwG1 VAL 21 HA 0.05 0.14 0.24 -0.75 4.13 3.80 3huwG1 VAL 21 HB 0.05 0.05 -0.04 -0.04 2.12 2.14 3huwG1 VAL 21 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 3huwG1 VAL 21 HG23 0.05 -0.03 0.13 -0.04 0.95 1.06 3huwG1 LEU 22 H 0.09 0.18 0.03 -0.55 8.37 8.13 3huwG1 LEU 22 HA 0.12 0.08 0.32 -0.75 4.35 4.13 3huwG1 LEU 22 HB2 0.10 0.05 0.09 -0.04 1.64 1.84 3huwG1 LEU 22 HB3 0.19 -0.01 -0.01 -0.04 1.64 1.77 3huwG1 LEU 22 HG 0.37 -0.01 -0.14 -0.04 1.64 1.82 3huwG1 LEU 22 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 3huwG1 LEU 22 HD23 0.07 0.03 -0.09 -0.04 0.89 0.86 3huwG1 VAL 23 H 0.14 -0.04 -0.81 -0.55 8.24 6.98 3huwG1 VAL 23 HA 0.19 0.15 0.37 -0.75 4.13 4.09 3huwG1 VAL 23 HB 0.07 0.09 0.09 -0.04 2.12 2.32 3huwG1 VAL 23 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 3huwG1 VAL 23 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 3huwG1 THR 24 H 0.10 0.38 -0.00 -0.55 8.28 8.21 3huwG1 THR 24 HA 0.06 0.04 0.44 -0.75 4.39 4.18 3huwG1 THR 24 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 3huwG1 THR 24 HG23 0.04 0.11 0.12 -0.04 1.22 1.44 3huwG1 ALA 25 H 0.11 0.45 -0.11 -0.55 8.40 8.31 3huwG1 ALA 25 HA 0.06 0.02 0.35 -0.75 4.34 4.03 3huwG1 ALA 25 HB3 0.11 0.05 0.06 -0.04 1.41 1.59 3huwG1 PHE 26 H 0.32 0.50 -0.23 -0.55 8.34 8.37 3huwG1 PHE 26 HA 0.06 0.05 0.26 -0.75 4.62 4.24 3huwG1 PHE 26 HB2 0.32 -0.01 0.09 -0.04 3.15 3.51 3huwG1 PHE 26 HB3 0.03 0.10 0.08 -0.04 3.06 3.23 3huwG1 PHE 26 HD2 -0.42 -0.03 -0.01 -0.04 7.28 6.78 3huwG1 PHE 26 HE2 -0.38 0.00 -0.04 -0.04 7.38 6.92 3huwG1 PHE 26 HZ -0.07 0.05 -0.01 -0.04 7.32 7.25 3huwG1 ILE 27 H 0.12 0.13 -0.74 -0.55 8.25 7.20 3huwG1 ILE 27 HA -0.13 0.05 0.43 -0.75 4.18 3.77 3huwG1 ILE 27 HB 0.03 0.02 0.31 -0.04 1.89 2.21 3huwG1 ILE 27 HG12 0.35 0.25 -0.05 -0.04 1.49 2.00 3huwG1 ILE 27 HG13 -0.01 -0.16 -0.09 -0.04 1.21 0.91 3huwG1 ILE 27 HG23 -0.06 -0.04 -0.21 -0.04 0.93 0.57 3huwG1 ILE 27 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.70 3huwG1 ASN 28 H 0.01 1.10 0.23 -0.55 8.53 9.33 3huwG1 ASN 28 HA -0.03 -0.11 0.47 -0.75 4.76 4.33 3huwG1 ASN 28 HB2 0.01 0.16 0.19 -0.04 2.88 3.20 3huwG1 ASN 28 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.73 3huwG1 ASN 28 HD21 0.02 -0.09 -0.18 -0.04 7.03 6.73 3huwG1 ASN 28 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 3huwG1 LYS 29 H -0.02 0.70 -0.22 -0.55 8.42 8.32 3huwG1 LYS 29 HA -0.02 0.03 0.42 -0.75 4.32 3.99 3huwG1 LYS 29 HB2 0.02 0.09 0.00 -0.04 1.87 1.95 3huwG1 LYS 29 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 3huwG1 LYS 29 HG2 0.05 0.14 -0.11 -0.04 1.46 1.49 3huwG1 LYS 29 HG3 0.04 -0.04 -0.16 -0.04 1.46 1.26 3huwG1 LYS 29 HD2 -0.00 -0.04 -0.24 -0.04 1.69 1.37 3huwG1 LYS 29 HD3 0.00 -0.07 -0.09 -0.04 1.68 1.48 3huwG1 LYS 29 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 3huwG1 LYS 29 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.99 3huwG1 ILE 30 H -0.09 0.00 -1.11 -0.55 8.25 6.50 3huwG1 ILE 30 HA -0.12 0.13 0.75 -0.75 4.18 4.18 3huwG1 ILE 30 HB -0.16 0.06 -0.00 -0.04 1.89 1.74 3huwG1 ILE 30 HG12 -0.42 0.31 -0.16 -0.04 1.49 1.17 3huwG1 ILE 30 HG13 -0.47 -0.17 -0.03 -0.04 1.21 0.49 3huwG1 ILE 30 HG23 -0.14 -0.05 0.04 -0.04 0.93 0.75 3huwG1 ILE 30 HD13 -0.47 0.02 -0.01 -0.04 0.88 0.38 3huwG1 MET 31 H -0.06 0.29 0.09 -0.55 8.47 8.25 3huwG1 MET 31 HA -0.05 -0.13 0.35 -0.75 4.52 3.94 3huwG1 MET 31 HB2 -0.03 0.00 0.28 -0.04 2.15 2.36 3huwG1 MET 31 HB3 -0.03 0.19 0.16 -0.04 2.03 2.32 3huwG1 MET 31 HG2 -0.02 0.12 0.11 -0.04 2.63 2.79 3huwG1 MET 31 HG3 -0.02 -0.31 0.16 -0.04 2.56 2.35 3huwG1 MET 31 HE3 -0.02 0.08 0.05 -0.04 2.10 2.17 3huwG1 ARG 32 H -0.03 -0.23 -0.01 -0.55 8.46 7.64 3huwG1 ARG 32 HA -0.02 0.09 0.41 -0.75 4.34 4.07 3huwG1 ARG 32 HB2 -0.03 0.47 -0.20 -0.04 1.90 2.10 3huwG1 ARG 32 HB3 -0.02 -0.08 0.00 -0.04 1.80 1.65 3huwG1 ARG 32 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 3huwG1 ARG 32 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.66 3huwG1 ARG 32 HD2 -0.02 0.08 0.01 -0.04 3.22 3.25 3huwG1 ARG 32 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3huwG1 ASP 33 H -0.01 0.12 0.16 -0.55 8.40 8.12 3huwG1 ASP 33 HA -0.01 0.08 0.31 -0.75 4.63 4.25 3huwG1 ASP 33 HB2 -0.01 0.34 0.64 -0.04 2.71 3.64 3huwG1 ASP 33 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.90 3huwG1 GLY 34 H -0.02 -0.08 0.10 -0.55 8.43 7.89 3huwG1 GLY 34 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 3huwG1 GLY 34 HA3 -0.01 0.19 0.49 -0.51 4.01 4.17 3huwG1 LYS 35 H -0.02 0.00 -0.14 -0.55 8.42 7.71 3huwG1 LYS 35 HA -0.02 0.28 0.82 -0.75 4.32 4.66 3huwG1 LYS 35 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 3huwG1 LYS 35 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 3huwG1 LYS 35 HG2 -0.01 0.12 -0.24 -0.04 1.46 1.29 3huwG1 LYS 35 HG3 -0.02 -0.08 -0.48 -0.04 1.46 0.84 3huwG1 LYS 35 HD2 -0.01 0.10 -0.01 -0.04 1.69 1.73 3huwG1 LYS 35 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 3huwG1 LYS 35 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.86 3huwG1 LYS 35 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3huwG1 LYS 36 H -0.02 0.17 -0.32 -0.55 8.42 7.70 3huwG1 LYS 36 HA -0.04 0.05 0.28 -0.75 4.32 3.86 3huwG1 LYS 36 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 3huwG1 LYS 36 HB3 -0.02 0.01 0.01 -0.04 1.79 1.74 3huwG1 LYS 36 HG2 -0.03 -0.00 -0.16 -0.04 1.46 1.22 3huwG1 LYS 36 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 3huwG1 LYS 36 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3huwG1 LYS 36 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.60 3huwG1 LYS 36 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.96 3huwG1 LYS 36 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3huwG1 ASN 37 H -0.02 0.11 -0.27 -0.55 8.53 7.80 3huwG1 ASN 37 HA -0.03 0.04 0.38 -0.75 4.76 4.39 3huwG1 ASN 37 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 3huwG1 ASN 37 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.78 3huwG1 ASN 37 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 3huwG1 ASN 37 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.63 3huwG1 LEU 38 H -0.03 0.20 -0.05 -0.55 8.37 7.94 3huwG1 LEU 38 HA -0.03 -0.00 0.35 -0.75 4.35 3.92 3huwG1 LEU 38 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.68 3huwG1 LEU 38 HB3 -0.03 0.08 0.17 -0.04 1.64 1.82 3huwG1 LEU 38 HG -0.03 0.02 -0.27 -0.04 1.64 1.31 3huwG1 LEU 38 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3huwG1 LEU 38 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3huwG1 ALA 39 H -0.05 0.24 -0.29 -0.55 8.40 7.75 3huwG1 ALA 39 HA -0.08 0.05 0.29 -0.75 4.34 3.85 3huwG1 ALA 39 HB3 -0.08 0.03 -0.12 -0.04 1.41 1.19 3huwG1 ALA 40 H -0.12 0.70 -0.04 -0.55 8.40 8.40 3huwG1 ALA 40 HA -0.32 -0.07 0.32 -0.75 4.34 3.51 3huwG1 ALA 40 HB3 -0.25 0.02 0.09 -0.04 1.41 1.23 3huwG1 ARG 41 H -0.11 0.52 -0.32 -0.55 8.46 8.00 3huwG1 ARG 41 HA -0.01 -0.07 0.38 -0.75 4.34 3.88 3huwG1 ARG 41 HB2 -0.03 0.24 0.19 -0.04 1.90 2.26 3huwG1 ARG 41 HB3 0.01 -0.09 0.01 -0.04 1.80 1.70 3huwG1 ARG 41 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 3huwG1 ARG 41 HG3 -0.02 0.18 0.07 -0.04 1.67 1.85 3huwG1 ARG 41 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 3huwG1 ARG 41 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 3huwG1 ILE 42 H -0.06 0.44 -0.05 -0.55 8.25 8.03 3huwG1 ILE 42 HA -0.00 -0.05 0.30 -0.75 4.18 3.68 3huwG1 ILE 42 HB -0.08 0.13 0.07 -0.04 1.89 1.96 3huwG1 ILE 42 HG12 -0.03 -0.14 0.04 -0.04 1.49 1.32 3huwG1 ILE 42 HG13 -0.05 0.26 0.19 -0.04 1.21 1.56 3huwG1 ILE 42 HG23 -0.06 -0.04 -0.21 -0.04 0.93 0.59 3huwG1 ILE 42 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 3huwG1 PHE 43 H -0.04 0.31 -0.30 -0.55 8.34 7.76 3huwG1 PHE 43 HA -0.07 0.05 0.26 -0.75 4.62 4.11 3huwG1 PHE 43 HB2 -0.26 0.03 0.01 -0.04 3.15 2.88 3huwG1 PHE 43 HB3 -0.45 0.01 0.16 -0.04 3.06 2.74 3huwG1 PHE 43 HD2 0.02 0.05 -0.49 -0.04 7.28 6.82 3huwG1 PHE 43 HE2 -0.15 -0.04 -0.07 -0.04 7.38 7.07 3huwG1 PHE 43 HZ -0.52 -0.06 -0.07 -0.04 7.32 6.62 3huwG1 TYR 44 H -0.08 0.39 -0.01 -0.55 8.29 8.04 3huwG1 TYR 44 HA 0.20 -0.12 0.38 -0.75 4.56 4.26 3huwG1 TYR 44 HB2 0.05 0.16 0.22 -0.04 3.06 3.45 3huwG1 TYR 44 HB3 0.05 -0.07 0.04 -0.04 2.98 2.96 3huwG1 TYR 44 HD2 -0.12 -0.04 -0.03 -0.04 7.15 6.92 3huwG1 TYR 44 HE2 -0.34 -0.05 -0.05 -0.04 6.85 6.37 3huwG1 ASP 45 H 0.19 1.07 0.04 -0.55 8.40 9.15 3huwG1 ASP 45 HA 0.12 -0.09 0.43 -0.75 4.63 4.33 3huwG1 ASP 45 HB2 0.08 0.17 0.05 -0.04 2.71 2.97 3huwG1 ASP 45 HB3 0.05 -0.05 0.20 -0.04 2.70 2.86 3huwG1 ALA 46 H 0.16 0.58 0.51 -0.55 8.40 9.11 3huwG1 ALA 46 HA 0.08 -0.01 0.47 -0.75 4.34 4.12 3huwG1 ALA 46 HB3 0.08 0.17 0.06 -0.04 1.41 1.68 3huwG1 CYS 47 H 0.25 0.56 0.30 -0.55 8.50 9.06 3huwG1 CYS 47 HA 0.14 0.06 0.41 -0.75 4.58 4.44 3huwG1 CYS 47 HB2 0.24 0.01 0.12 -0.04 2.97 3.31 3huwG1 CYS 47 HB3 0.23 -0.09 0.06 -0.04 2.97 3.13 3huwG1 LYS 48 H 0.15 0.33 0.05 -0.55 8.42 8.39 3huwG1 LYS 48 HA 0.08 0.07 0.33 -0.75 4.32 4.04 3huwG1 LYS 48 HB2 0.08 -0.06 0.04 -0.04 1.87 1.89 3huwG1 LYS 48 HB3 0.06 0.05 -0.01 -0.04 1.79 1.84 3huwG1 LYS 48 HG2 0.06 0.02 0.02 -0.04 1.46 1.52 3huwG1 LYS 48 HG3 0.11 0.09 0.04 -0.04 1.46 1.66 3huwG1 LYS 48 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 3huwG1 LYS 48 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 3huwG1 LYS 48 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3huwG1 LYS 48 HE3 0.09 -0.02 -0.09 -0.04 2.99 2.92 3huwG1 ILE 49 H 0.09 0.08 -0.48 -0.55 8.25 7.39 3huwG1 ILE 49 HA 0.07 -0.06 0.46 -0.75 4.18 3.90 3huwG1 ILE 49 HB 0.10 0.28 0.13 -0.04 1.89 2.36 3huwG1 ILE 49 HG12 0.08 -0.08 -0.06 -0.04 1.49 1.39 3huwG1 ILE 49 HG13 0.07 0.04 -0.03 -0.04 1.21 1.24 3huwG1 ILE 49 HG23 0.12 -0.02 0.01 -0.04 0.93 1.00 3huwG1 ILE 49 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 3huwG1 ILE 50 H 0.09 0.40 -0.12 -0.55 8.25 8.07 3huwG1 ILE 50 HA 0.07 0.00 0.21 -0.75 4.18 3.71 3huwG1 ILE 50 HB 0.09 0.13 0.19 -0.04 1.89 2.26 3huwG1 ILE 50 HG12 0.09 0.19 -0.05 -0.04 1.49 1.69 3huwG1 ILE 50 HG13 0.08 -0.07 -0.04 -0.04 1.21 1.14 3huwG1 ILE 50 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 3huwG1 ILE 50 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 3huwG1 GLN 51 H 0.06 0.17 -0.63 -0.55 8.47 7.52 3huwG1 GLN 51 HA 0.04 -0.01 0.85 -0.75 4.36 4.48 3huwG1 GLN 51 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 3huwG1 GLN 51 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 3huwG1 GLN 51 HG2 0.07 0.31 -0.03 -0.04 2.40 2.70 3huwG1 GLN 51 HG3 0.08 0.09 -0.05 -0.04 2.39 2.46 3huwG1 GLN 51 HE21 0.05 -0.07 -0.03 -0.04 6.97 6.88 3huwG1 GLN 51 HE22 0.08 0.03 -0.07 -0.04 7.69 7.69 3huwG1 GLU 52 H 0.05 -0.02 -0.09 -0.55 8.60 8.00 3huwG1 GLU 52 HA 0.03 0.07 0.67 -0.75 4.29 4.31 3huwG1 GLU 52 HB2 0.05 0.16 0.18 -0.04 2.09 2.44 3huwG1 GLU 52 HB3 0.05 -0.28 0.32 -0.04 1.99 2.05 3huwG1 GLU 52 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 3huwG1 GLU 52 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.23 3huwG1 LYS 53 H 0.05 0.09 0.19 -0.55 8.42 8.19 3huwG1 LYS 53 HA 0.02 0.07 0.47 -0.75 4.32 4.13 3huwG1 LYS 53 HB2 0.06 -0.01 0.16 -0.04 1.87 2.03 3huwG1 LYS 53 HB3 0.00 -0.00 0.21 -0.04 1.79 1.96 3huwG1 LYS 53 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 3huwG1 LYS 53 HG3 0.05 -0.05 0.05 -0.04 1.46 1.46 3huwG1 LYS 53 HD2 0.13 -0.03 0.06 -0.04 1.69 1.81 3huwG1 LYS 53 HD3 0.09 0.01 0.05 -0.04 1.68 1.79 3huwG1 LYS 53 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 3huwG1 LYS 53 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 3huwG1 THR 54 H 0.03 0.79 -1.32 -0.55 8.28 7.23 3huwG1 THR 54 HA 0.01 -0.02 0.24 -0.75 4.39 3.87 3huwG1 THR 54 HB 0.01 0.04 0.11 -0.04 4.32 4.44 3huwG1 THR 54 HG23 0.04 -0.07 -0.65 -0.04 1.22 0.50 3huwG1 GLY 55 H 0.02 0.10 0.01 -0.55 8.43 8.01 3huwG1 GLY 55 HA2 0.02 0.35 0.95 -0.51 4.01 4.82 3huwG1 GLY 55 HA3 0.02 -0.05 0.40 -0.51 4.01 3.87 3huwG1 GLN 56 H 0.03 0.50 -0.07 -0.55 8.47 8.38 3huwG1 GLN 56 HA 0.03 0.17 0.99 -0.75 4.36 4.79 3huwG1 GLN 56 HB2 0.04 0.14 -0.05 -0.04 2.15 2.23 3huwG1 GLN 56 HB3 0.03 -0.12 0.04 -0.04 2.02 1.93 3huwG1 GLN 56 HG2 0.02 -0.13 -0.25 -0.04 2.40 2.01 3huwG1 GLN 56 HG3 0.02 0.03 -0.08 -0.04 2.39 2.31 3huwG1 GLN 56 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 3huwG1 GLN 56 HE22 0.02 -0.09 0.04 -0.04 7.69 7.62 3huwG1 GLU 57 H 0.04 0.13 0.10 -0.55 8.60 8.32 3huwG1 GLU 57 HA 0.07 0.21 0.62 -0.75 4.29 4.43 3huwG1 GLU 57 HB2 0.07 -0.11 0.06 -0.04 2.09 2.07 3huwG1 GLU 57 HB3 0.05 0.08 0.07 -0.04 1.99 2.15 3huwG1 GLU 57 HG2 0.04 0.08 0.12 -0.04 2.34 2.54 3huwG1 GLU 57 HG3 0.04 -0.06 0.18 -0.04 2.34 2.46 3huwG1 PRO 58 HA 0.08 0.10 0.30 -0.51 4.44 4.42 3huwG1 PRO 58 HB2 0.25 -0.12 0.11 -0.04 2.28 2.47 3huwG1 PRO 58 HB3 0.15 -0.03 0.06 -0.04 2.02 2.17 3huwG1 PRO 58 HG2 0.16 0.01 -0.03 -0.04 2.03 2.14 3huwG1 PRO 58 HG3 0.12 0.28 0.03 -0.04 2.03 2.42 3huwG1 PRO 58 HD2 0.12 0.04 0.12 -0.04 3.68 3.92 3huwG1 PRO 58 HD3 0.08 0.53 0.29 -0.04 3.65 4.52 3huwG1 LEU 59 H 0.08 0.16 -0.01 -0.55 8.37 8.05 3huwG1 LEU 59 HA -0.06 0.06 0.40 -0.75 4.35 4.00 3huwG1 LEU 59 HB2 -0.12 0.00 0.11 -0.04 1.64 1.60 3huwG1 LEU 59 HB3 0.09 0.07 -0.01 -0.04 1.64 1.75 3huwG1 LEU 59 HG -0.30 -0.03 0.03 -0.04 1.64 1.29 3huwG1 LEU 59 HD13 0.20 0.00 -0.01 -0.04 0.93 1.08 3huwG1 LEU 59 HD23 0.14 -0.02 0.04 -0.04 0.89 1.01 3huwG1 LYS 60 H 0.07 0.39 -0.18 -0.55 8.42 8.15 3huwG1 LYS 60 HA 0.05 0.02 0.47 -0.75 4.32 4.11 3huwG1 LYS 60 HB2 0.05 -0.05 0.12 -0.04 1.87 1.96 3huwG1 LYS 60 HB3 0.04 0.10 0.08 -0.04 1.79 1.97 3huwG1 LYS 60 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 3huwG1 LYS 60 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 3huwG1 LYS 60 HD2 0.03 0.01 0.02 -0.04 1.69 1.72 3huwG1 LYS 60 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 3huwG1 LYS 60 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 3huwG1 LYS 60 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 3huwG1 VAL 61 H 0.06 0.37 -0.17 -0.55 8.24 7.94 3huwG1 VAL 61 HA 0.02 0.07 0.39 -0.75 4.13 3.85 3huwG1 VAL 61 HB 0.06 0.11 -0.06 -0.04 2.12 2.19 3huwG1 VAL 61 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 3huwG1 VAL 61 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 3huwG1 PHE 62 H 0.14 0.18 -0.53 -0.55 8.34 7.58 3huwG1 PHE 62 HA -0.16 0.12 0.41 -0.75 4.62 4.25 3huwG1 PHE 62 HB2 -0.12 -0.00 0.02 -0.04 3.15 3.01 3huwG1 PHE 62 HB3 -0.08 0.10 0.16 -0.04 3.06 3.20 3huwG1 PHE 62 HD2 -0.29 0.01 -0.08 -0.04 7.28 6.88 3huwG1 PHE 62 HE2 -1.16 -0.03 -0.15 -0.04 7.38 6.00 3huwG1 PHE 62 HZ -0.38 0.00 -0.08 -0.04 7.32 6.83 3huwG1 LYS 63 H 0.10 0.47 0.04 -0.55 8.42 8.47 3huwG1 LYS 63 HA -0.22 -0.04 0.26 -0.75 4.32 3.57 3huwG1 LYS 63 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 3huwG1 LYS 63 HB3 -0.00 0.12 0.16 -0.04 1.79 2.02 3huwG1 LYS 63 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 3huwG1 LYS 63 HG3 -0.05 0.03 -0.29 -0.04 1.46 1.11 3huwG1 LYS 63 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.59 3huwG1 LYS 63 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3huwG1 LYS 63 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 3huwG1 LYS 63 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 3huwG1 GLN 64 H -0.06 0.43 -0.44 -0.55 8.47 7.85 3huwG1 GLN 64 HA -0.07 -0.02 0.44 -0.75 4.36 3.96 3huwG1 GLN 64 HB2 -0.03 0.00 0.13 -0.04 2.15 2.22 3huwG1 GLN 64 HB3 -0.04 0.13 0.16 -0.04 2.02 2.23 3huwG1 GLN 64 HG2 -0.02 0.09 0.13 -0.04 2.40 2.57 3huwG1 GLN 64 HG3 -0.04 -0.07 -0.06 -0.04 2.39 2.18 3huwG1 GLN 64 HE21 -0.01 -0.09 0.04 -0.04 6.97 6.87 3huwG1 GLN 64 HE22 -0.01 0.18 0.09 -0.04 7.69 7.91 3huwG1 ALA 65 H -0.14 0.53 -0.09 -0.55 8.40 8.16 3huwG1 ALA 65 HA -0.10 0.04 0.24 -0.75 4.34 3.76 3huwG1 ALA 65 HB3 -0.10 -0.02 0.27 -0.04 1.41 1.52 3huwG1 VAL 66 H -0.19 0.26 -0.47 -0.55 8.24 7.29 3huwG1 VAL 66 HA -0.24 0.07 0.56 -0.75 4.13 3.77 3huwG1 VAL 66 HB -0.46 0.18 -0.07 -0.04 2.12 1.73 3huwG1 VAL 66 HG13 -0.22 -0.03 -0.19 -0.04 0.97 0.49 3huwG1 VAL 66 HG23 -0.97 0.01 -0.22 -0.04 0.95 -0.27 3huwG1 GLU 67 H -0.15 0.58 0.26 -0.55 8.60 8.74 3huwG1 GLU 67 HA -0.07 0.04 0.54 -0.75 4.29 4.05 3huwG1 GLU 67 HB2 -0.07 0.01 0.19 -0.04 2.09 2.17 3huwG1 GLU 67 HB3 -0.06 0.08 0.21 -0.04 1.99 2.18 3huwG1 GLU 67 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 3huwG1 GLU 67 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 3huwG1 ASN 68 H -0.08 0.45 0.15 -0.55 8.53 8.51 3huwG1 ASN 68 HA -0.02 0.06 0.35 -0.75 4.76 4.40 3huwG1 ASN 68 HB2 -0.05 -0.07 0.13 -0.04 2.88 2.85 3huwG1 ASN 68 HB3 -0.02 -0.05 -0.07 -0.04 2.79 2.61 3huwG1 ASN 68 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 3huwG1 ASN 68 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 3huwG1 VAL 69 H -0.04 -0.00 -0.54 -0.55 8.24 7.11 3huwG1 VAL 69 HA 0.09 0.09 0.60 -0.75 4.13 4.16 3huwG1 VAL 69 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 3huwG1 VAL 69 HG13 0.35 0.02 0.02 -0.04 0.97 1.31 3huwG1 VAL 69 HG23 0.02 -0.04 -0.22 -0.04 0.95 0.67 3huwG1 LYS 70 H -0.02 0.41 -0.17 -0.55 8.42 8.09 3huwG1 LYS 70 HA -0.00 0.05 0.37 -0.75 4.32 3.99 3huwG1 LYS 70 HB2 -0.02 0.11 0.25 -0.04 1.87 2.16 3huwG1 LYS 70 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 3huwG1 LYS 70 HG2 -0.06 0.08 -0.13 -0.04 1.46 1.31 3huwG1 LYS 70 HG3 -0.07 0.13 0.04 -0.04 1.46 1.51 3huwG1 LYS 70 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.53 3huwG1 LYS 70 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 3huwG1 LYS 70 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 3huwG1 LYS 70 HE3 -0.08 -0.03 -0.07 -0.04 2.99 2.77 3huwG1 PRO 71 HA 0.11 -0.03 0.53 -0.51 4.44 4.54 3huwG1 PRO 71 HB2 0.21 0.19 0.06 -0.04 2.28 2.69 3huwG1 PRO 71 HB3 0.37 -0.03 0.17 -0.04 2.02 2.49 3huwG1 PRO 71 HG2 0.10 -0.03 0.13 -0.04 2.03 2.19 3huwG1 PRO 71 HG3 0.27 -0.04 0.08 -0.04 2.03 2.29 3huwG1 PRO 71 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 3huwG1 PRO 71 HD3 0.21 0.27 0.25 -0.04 3.65 4.34 3huwG1 ARG 72 H 0.05 0.16 0.21 -0.55 8.46 8.33 3huwG1 ARG 72 HA 0.03 0.03 0.35 -0.75 4.34 3.99 3huwG1 ARG 72 HB2 0.03 0.04 0.18 -0.04 1.90 2.11 3huwG1 ARG 72 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 3huwG1 ARG 72 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 3huwG1 ARG 72 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 3huwG1 ARG 72 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 3huwG1 ARG 72 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 3huwG1 MET 73 H 0.06 0.13 -0.18 -0.55 8.47 7.94 3huwG1 MET 73 HA 0.06 0.08 0.88 -0.75 4.52 4.77 3huwG1 MET 73 HB2 0.05 -0.02 -0.04 -0.04 2.15 2.09 3huwG1 MET 73 HB3 0.06 0.10 0.10 -0.04 2.03 2.24 3huwG1 MET 73 HG2 0.04 -0.01 -0.15 -0.04 2.63 2.47 3huwG1 MET 73 HG3 0.03 -0.08 -0.40 -0.04 2.56 2.07 3huwG1 MET 73 HE3 0.03 0.00 -0.11 -0.04 2.10 1.98 3huwG1 GLU 74 H 0.07 0.72 0.36 -0.55 8.60 9.20 3huwG1 GLU 74 HA 0.09 0.26 0.64 -0.75 4.29 4.53 3huwG1 GLU 74 HB2 0.13 -0.07 0.19 -0.04 2.09 2.30 3huwG1 GLU 74 HB3 0.15 0.07 -0.11 -0.04 1.99 2.07 3huwG1 GLU 74 HG2 0.08 -0.04 -0.22 -0.04 2.34 2.12 3huwG1 GLU 74 HG3 0.09 0.06 -0.27 -0.04 2.34 2.18 3huwG1 VAL 75 H 0.09 0.15 0.19 -0.55 8.24 8.11 3huwG1 VAL 75 HA 0.09 0.27 0.98 -0.75 4.13 4.72 3huwG1 VAL 75 HB 0.07 0.04 -0.28 -0.04 2.12 1.91 3huwG1 VAL 75 HG13 0.06 -0.01 -0.33 -0.04 0.97 0.65 3huwG1 VAL 75 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.81 3huwG1 ARG 76 H 0.10 0.54 -0.11 -0.55 8.46 8.44 3huwG1 ARG 76 HA 0.09 0.01 0.59 -0.75 4.34 4.28 3huwG1 ARG 76 HB2 0.20 0.08 -0.05 -0.04 1.90 2.08 3huwG1 ARG 76 HB3 0.19 0.01 -0.06 -0.04 1.80 1.89 3huwG1 ARG 76 HG2 0.11 -0.05 0.01 -0.04 1.67 1.70 3huwG1 ARG 76 HG3 0.11 0.10 -0.74 -0.04 1.67 1.10 3huwG1 ARG 76 HD2 0.10 -0.00 -0.17 -0.04 3.22 3.10 3huwG1 ARG 76 HD3 0.18 0.04 -0.14 -0.04 3.22 3.26 3huwG1 SER 77 H 0.06 0.13 0.05 -0.55 8.46 8.15 3huwG1 SER 77 HA 0.01 -0.02 0.30 -0.75 4.49 4.03 3huwG1 SER 77 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 3huwG1 SER 77 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 3huwG1 ARG 78 H -0.07 0.70 0.20 -0.55 8.46 8.74 3huwG1 ARG 78 HA -0.31 0.10 0.91 -0.75 4.34 4.29 3huwG1 ARG 78 HB2 -0.51 0.05 -0.03 -0.04 1.90 1.36 3huwG1 ARG 78 HB3 -0.25 0.04 0.24 -0.04 1.80 1.79 3huwG1 ARG 78 HG2 -0.95 0.10 0.00 -0.04 1.67 0.78 3huwG1 ARG 78 HG3 -0.56 -0.07 -0.21 -0.04 1.67 0.79 3huwG1 ARG 78 HD2 -0.89 -0.06 0.02 -0.04 3.22 2.24 3huwG1 ARG 78 HD3 -2.89 -0.03 0.00 -0.04 3.22 0.26 3huwG1 ARG 79 H -0.22 0.16 0.04 -0.55 8.46 7.89 3huwG1 ARG 79 HA -0.24 -0.01 0.55 -0.75 4.34 3.88 3huwG1 ARG 79 HB2 -0.13 -0.00 0.06 -0.04 1.90 1.79 3huwG1 ARG 79 HB3 -0.16 0.06 0.08 -0.04 1.80 1.74 3huwG1 ARG 79 HG2 -0.17 -0.07 -0.02 -0.04 1.67 1.37 3huwG1 ARG 79 HG3 -0.11 0.02 -0.05 -0.04 1.67 1.49 3huwG1 ARG 79 HD2 -0.14 0.09 -0.29 -0.04 3.22 2.84 3huwG1 ARG 79 HD3 -0.19 -0.03 -0.59 -0.04 3.22 2.37 3huwG1 VAL 80 H -0.36 0.11 0.34 -0.55 8.24 7.77 3huwG1 VAL 80 HA -0.31 0.22 0.87 -0.75 4.13 4.16 3huwG1 VAL 80 HB -0.43 -0.06 0.13 -0.04 2.12 1.72 3huwG1 VAL 80 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 3huwG1 VAL 80 HG23 -0.19 0.05 0.01 -0.04 0.95 0.78 3huwG1 GLY 81 H -0.27 -0.09 0.08 -0.55 8.43 7.61 3huwG1 GLY 81 HA2 -0.13 -0.04 0.36 -0.51 4.01 3.70 3huwG1 GLY 81 HA3 -0.11 0.26 0.81 -0.51 4.01 4.46 3huwG1 GLY 82 H -0.13 0.12 0.14 -0.55 8.43 8.01 3huwG1 GLY 82 HA2 -0.08 0.03 0.35 -0.51 4.01 3.80 3huwG1 GLY 82 HA3 -0.10 0.27 0.89 -0.51 4.01 4.57 3huwG1 ALA 83 H -0.29 0.06 0.04 -0.55 8.40 7.66 3huwG1 ALA 83 HA -0.15 0.08 0.37 -0.75 4.34 3.88 3huwG1 ALA 83 HB3 -0.22 0.09 -0.04 -0.04 1.41 1.19 3huwG1 ASN 84 H -0.13 0.22 0.07 -0.55 8.53 8.14 3huwG1 ASN 84 HA -0.20 0.11 0.78 -0.75 4.76 4.70 3huwG1 ASN 84 HB2 -0.07 0.01 0.12 -0.04 2.88 2.91 3huwG1 ASN 84 HB3 -0.05 0.03 -0.01 -0.04 2.79 2.71 3huwG1 ASN 84 HD21 -0.06 0.03 -0.07 -0.04 7.03 6.89 3huwG1 ASN 84 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 3huwG1 TYR 85 H -0.19 0.33 0.08 -0.55 8.29 7.96 3huwG1 TYR 85 HA -0.29 0.07 0.52 -0.75 4.56 4.11 3huwG1 TYR 85 HB2 -0.14 0.22 0.25 -0.04 3.06 3.35 3huwG1 TYR 85 HB3 -0.24 0.03 -0.03 -0.04 2.98 2.71 3huwG1 TYR 85 HD2 -0.08 0.04 -0.12 -0.04 7.15 6.94 3huwG1 TYR 85 HE2 0.05 0.02 -0.08 -0.04 6.85 6.80 3huwG1 GLN 86 H 0.01 0.21 0.08 -0.55 8.47 8.22 3huwG1 GLN 86 HA 0.03 0.02 0.41 -0.75 4.36 4.07 3huwG1 GLN 86 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 3huwG1 GLN 86 HB3 0.05 -0.00 -0.15 -0.04 2.02 1.88 3huwG1 GLN 86 HG2 0.03 -0.07 -0.15 -0.04 2.40 2.17 3huwG1 GLN 86 HG3 0.01 -0.03 -0.17 -0.04 2.39 2.15 3huwG1 GLN 86 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 3huwG1 GLN 86 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.58 3huwG1 VAL 87 H 0.04 0.40 0.31 -0.55 8.24 8.44 3huwG1 VAL 87 HA 0.12 0.01 0.24 -0.75 4.13 3.75 3huwG1 VAL 87 HB 0.11 0.03 0.11 -0.04 2.12 2.33 3huwG1 VAL 87 HG13 0.17 0.02 -0.33 -0.04 0.97 0.79 3huwG1 VAL 87 HG23 -0.00 0.04 0.03 -0.04 0.95 0.98 3huwG1 PRO 88 HA 0.08 0.13 0.62 -0.51 4.44 4.77 3huwG1 PRO 88 HB2 0.06 -0.00 -0.02 -0.04 2.28 2.28 3huwG1 PRO 88 HB3 0.06 -0.09 0.03 -0.04 2.02 1.97 3huwG1 PRO 88 HG2 0.06 0.03 -0.41 -0.04 2.03 1.67 3huwG1 PRO 88 HG3 0.09 0.03 -0.14 -0.04 2.03 1.98 3huwG1 PRO 88 HD2 0.10 0.04 0.03 -0.04 3.68 3.82 3huwG1 PRO 88 HD3 0.14 0.12 0.06 -0.04 3.65 3.92 3huwG1 MET 89 H 0.08 0.80 0.43 -0.55 8.47 9.23 3huwG1 MET 89 HA 0.07 0.00 0.47 -0.75 4.52 4.32 3huwG1 MET 89 HB2 0.08 -0.04 0.09 -0.04 2.15 2.24 3huwG1 MET 89 HB3 0.12 0.17 -0.05 -0.04 2.03 2.24 3huwG1 MET 89 HG2 0.11 0.01 -0.26 -0.04 2.63 2.45 3huwG1 MET 89 HG3 0.09 0.00 -0.24 -0.04 2.56 2.37 3huwG1 MET 89 HE3 0.18 0.01 0.01 -0.04 2.10 2.26 3huwG1 GLU 90 H 0.05 0.10 0.15 -0.55 8.60 8.35 3huwG1 GLU 90 HA 0.04 0.13 0.60 -0.75 4.29 4.31 3huwG1 GLU 90 HB2 0.03 -0.05 0.01 -0.04 2.09 2.03 3huwG1 GLU 90 HB3 0.02 0.10 0.03 -0.04 1.99 2.11 3huwG1 GLU 90 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 3huwG1 GLU 90 HG3 0.04 -0.06 0.10 -0.04 2.34 2.37 3huwG1 VAL 91 H 0.03 0.49 0.26 -0.55 8.24 8.47 3huwG1 VAL 91 HA 0.02 0.06 0.71 -0.75 4.13 4.17 3huwG1 VAL 91 HB 0.02 0.13 0.03 -0.04 2.12 2.27 3huwG1 VAL 91 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 3huwG1 VAL 91 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 3huwG1 SER 92 H 0.00 0.11 0.09 -0.55 8.46 8.11 3huwG1 SER 92 HA -0.00 0.16 0.37 -0.75 4.49 4.26 3huwG1 SER 92 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 3huwG1 SER 92 HB3 -0.01 0.14 0.12 -0.04 3.93 4.14 3huwG1 PRO 93 HA -0.01 0.18 0.41 -0.51 4.44 4.51 3huwG1 PRO 93 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 3huwG1 PRO 93 HB3 -0.01 0.09 0.13 -0.04 2.02 2.20 3huwG1 PRO 93 HG2 -0.01 -0.11 0.11 -0.04 2.03 1.98 3huwG1 PRO 93 HG3 -0.01 0.10 0.09 -0.04 2.03 2.18 3huwG1 PRO 93 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 3huwG1 PRO 93 HD3 -0.01 0.21 0.20 -0.04 3.65 4.02 3huwG1 ARG 94 H -0.02 0.13 -0.21 -0.55 8.46 7.81 3huwG1 ARG 94 HA -0.02 0.07 0.37 -0.75 4.34 4.01 3huwG1 ARG 94 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.90 3huwG1 ARG 94 HB3 -0.02 0.05 0.01 -0.04 1.80 1.79 3huwG1 ARG 94 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 3huwG1 ARG 94 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 3huwG1 ARG 94 HD2 -0.02 0.02 0.02 -0.04 3.22 3.21 3huwG1 ARG 94 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 3huwG1 ARG 95 H -0.03 0.11 -0.06 -0.55 8.46 7.93 3huwG1 ARG 95 HA -0.06 -0.01 0.28 -0.75 4.34 3.80 3huwG1 ARG 95 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 3huwG1 ARG 95 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 3huwG1 ARG 95 HG2 -0.06 0.06 -0.08 -0.04 1.67 1.55 3huwG1 ARG 95 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.57 3huwG1 ARG 95 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3huwG1 ARG 95 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 3huwG1 GLN 96 H -0.04 0.30 -0.93 -0.55 8.47 7.26 3huwG1 GLN 96 HA -0.05 0.06 0.26 -0.75 4.36 3.88 3huwG1 GLN 96 HB2 -0.02 0.26 -0.14 -0.04 2.15 2.21 3huwG1 GLN 96 HB3 -0.03 0.25 0.18 -0.04 2.02 2.38 3huwG1 GLN 96 HG2 -0.02 -0.10 -0.07 -0.04 2.40 2.17 3huwG1 GLN 96 HG3 -0.04 -0.08 -0.31 -0.04 2.39 1.93 3huwG1 GLN 96 HE21 0.02 0.21 -0.09 -0.04 6.97 7.07 3huwG1 GLN 96 HE22 -0.00 0.06 -0.15 -0.04 7.69 7.56 3huwG1 GLN 97 H -0.05 0.60 -0.02 -0.55 8.47 8.45 3huwG1 GLN 97 HA -0.08 -0.01 0.38 -0.75 4.36 3.90 3huwG1 GLN 97 HB2 -0.03 0.10 0.21 -0.04 2.15 2.38 3huwG1 GLN 97 HB3 -0.04 -0.01 0.29 -0.04 2.02 2.22 3huwG1 GLN 97 HG2 -0.02 -0.04 -0.16 -0.04 2.40 2.14 3huwG1 GLN 97 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.32 3huwG1 GLN 97 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3huwG1 GLN 97 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 3huwG1 SER 98 H -0.07 0.35 0.02 -0.55 8.46 8.22 3huwG1 SER 98 HA -0.07 -0.06 0.29 -0.75 4.49 3.89 3huwG1 SER 98 HB2 -0.13 0.11 0.04 -0.04 3.95 3.93 3huwG1 SER 98 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.76 3huwG1 LEU 99 H -0.26 0.53 -0.48 -0.55 8.37 7.62 3huwG1 LEU 99 HA -0.75 -0.10 0.37 -0.75 4.35 3.12 3huwG1 LEU 99 HB2 -0.44 0.33 0.17 -0.04 1.64 1.67 3huwG1 LEU 99 HB3 -1.52 -0.04 -0.01 -0.04 1.64 0.03 3huwG1 LEU 99 HG -0.28 0.04 0.06 -0.04 1.64 1.41 3huwG1 LEU 99 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 3huwG1 LEU 99 HD23 -0.57 -0.04 0.02 -0.04 0.89 0.25 3huwG1 ALA 100 H -0.27 0.55 0.08 -0.55 8.40 8.22 3huwG1 ALA 100 HA -0.03 0.02 0.45 -0.75 4.34 4.03 3huwG1 ALA 100 HB3 -0.09 -0.00 0.04 -0.04 1.41 1.32 3huwG1 LEU 101 H -0.11 0.37 -0.13 -0.55 8.37 7.95 3huwG1 LEU 101 HA 0.10 0.00 0.34 -0.75 4.35 4.03 3huwG1 LEU 101 HB2 -0.00 0.18 0.04 -0.04 1.64 1.81 3huwG1 LEU 101 HB3 0.16 -0.05 -0.08 -0.04 1.64 1.64 3huwG1 LEU 101 HG -0.02 0.08 -0.09 -0.04 1.64 1.58 3huwG1 LEU 101 HD13 0.08 -0.05 -0.12 -0.04 0.93 0.79 3huwG1 LEU 101 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.97 3huwG1 ARG 102 H -0.18 0.54 -0.23 -0.55 8.46 8.04 3huwG1 ARG 102 HA -0.00 0.02 0.41 -0.75 4.34 4.01 3huwG1 ARG 102 HB2 -0.17 -0.01 0.06 -0.04 1.90 1.74 3huwG1 ARG 102 HB3 -0.50 0.12 0.22 -0.04 1.80 1.60 3huwG1 ARG 102 HG2 0.04 -0.00 -0.20 -0.04 1.67 1.46 3huwG1 ARG 102 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 3huwG1 ARG 102 HD2 -0.15 0.02 -0.01 -0.04 3.22 3.03 3huwG1 ARG 102 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 3huwG1 TRP 103 H -0.32 0.53 0.12 -0.55 7.97 7.75 3huwG1 TRP 103 HA 0.02 -0.04 0.33 -0.75 4.62 4.18 3huwG1 TRP 103 HB2 0.01 0.08 0.14 -0.04 3.23 3.43 3huwG1 TRP 103 HB3 0.01 -0.09 0.06 -0.04 3.23 3.17 3huwG1 TRP 103 HD1 0.02 -0.06 0.02 -0.04 7.22 7.15 3huwG1 TRP 103 HE1 0.01 -0.03 0.01 -0.04 10.20 10.16 3huwG1 TRP 103 HE3 -0.00 0.02 0.01 -0.04 7.59 7.58 3huwG1 TRP 103 HZ2 0.01 -0.03 -0.00 -0.04 7.44 7.38 3huwG1 TRP 103 HZ3 -0.00 0.15 0.04 -0.04 7.13 7.28 3huwG1 TRP 103 HH2 0.01 0.05 -0.00 -0.04 7.19 7.20 3huwG1 LEU 104 H 0.19 0.60 -0.28 -0.55 8.37 8.34 3huwG1 LEU 104 HA 0.14 -0.16 0.31 -0.75 4.35 3.89 3huwG1 LEU 104 HB2 0.17 0.27 0.13 -0.04 1.64 2.16 3huwG1 LEU 104 HB3 0.28 -0.03 -0.04 -0.04 1.64 1.81 3huwG1 LEU 104 HG -0.11 0.03 0.02 -0.04 1.64 1.55 3huwG1 LEU 104 HD13 0.03 -0.05 -0.01 -0.04 0.93 0.87 3huwG1 LEU 104 HD23 0.04 0.06 -0.01 -0.04 0.89 0.94 3huwG1 VAL 105 H 0.19 0.50 -0.12 -0.55 8.24 8.25 3huwG1 VAL 105 HA 0.09 -0.08 0.38 -0.75 4.13 3.76 3huwG1 VAL 105 HB 0.06 -0.08 0.25 -0.04 2.12 2.32 3huwG1 VAL 105 HG13 -0.03 -0.00 0.04 -0.04 0.97 0.94 3huwG1 VAL 105 HG23 0.07 0.13 0.24 -0.04 0.95 1.34 3huwG1 GLN 106 H 0.11 0.36 -0.02 -0.55 8.47 8.37 3huwG1 GLN 106 HA 0.06 -0.01 0.26 -0.75 4.36 3.91 3huwG1 GLN 106 HB2 0.18 0.03 0.10 -0.04 2.15 2.42 3huwG1 GLN 106 HB3 0.10 -0.00 -0.08 -0.04 2.02 1.99 3huwG1 GLN 106 HG2 0.08 -0.01 -0.01 -0.04 2.40 2.42 3huwG1 GLN 106 HG3 0.10 0.02 -0.00 -0.04 2.39 2.46 3huwG1 GLN 106 HE21 0.27 -0.03 -0.04 -0.04 6.97 7.13 3huwG1 GLN 106 HE22 0.14 0.04 -0.05 -0.04 7.69 7.78 3huwG1 ALA 107 H 0.12 0.72 -0.19 -0.55 8.40 8.50 3huwG1 ALA 107 HA 0.04 -0.02 0.17 -0.75 4.34 3.78 3huwG1 ALA 107 HB3 0.07 -0.03 -0.02 -0.04 1.41 1.40 3huwG1 ALA 108 H 0.07 0.54 -0.01 -0.55 8.40 8.46 3huwG1 ALA 108 HA 0.04 -0.13 0.34 -0.75 4.34 3.83 3huwG1 ALA 108 HB3 0.04 -0.03 -0.06 -0.04 1.41 1.33 3huwG1 ASN 109 H 0.03 0.70 -0.14 -0.55 8.53 8.57 3huwG1 ASN 109 HA 0.00 -0.11 0.40 -0.75 4.76 4.30 3huwG1 ASN 109 HB2 0.02 0.12 0.08 -0.04 2.88 3.05 3huwG1 ASN 109 HB3 0.00 -0.08 0.20 -0.04 2.79 2.87 3huwG1 ASN 109 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.94 3huwG1 ASN 109 HD22 0.00 -0.00 -0.12 -0.04 7.74 7.57 3huwG1 GLN 110 H 0.02 0.42 -0.83 -0.55 8.47 7.53 3huwG1 GLN 110 HA 0.01 -0.02 0.42 -0.75 4.36 4.01 3huwG1 GLN 110 HB2 0.02 0.22 -0.12 -0.04 2.15 2.22 3huwG1 GLN 110 HB3 0.01 -0.16 0.18 -0.04 2.02 2.02 3huwG1 GLN 110 HG2 0.01 -0.14 0.12 -0.04 2.40 2.35 3huwG1 GLN 110 HG3 0.02 0.67 0.19 -0.04 2.39 3.21 3huwG1 GLN 110 HE21 0.03 -0.14 -0.07 -0.04 6.97 6.75 3huwG1 GLN 110 HE22 0.02 0.11 -0.06 -0.04 7.69 7.73 3huwG1 ARG 111 H 0.01 0.33 0.31 -0.55 8.46 8.56 3huwG1 ARG 111 HA 0.02 0.15 0.81 -0.75 4.34 4.57 3huwG1 ARG 111 HB2 0.01 0.05 0.25 -0.04 1.90 2.17 3huwG1 ARG 111 HB3 0.04 -0.13 0.14 -0.04 1.80 1.80 3huwG1 ARG 111 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 3huwG1 ARG 111 HG3 0.03 0.15 -0.10 -0.04 1.67 1.71 3huwG1 ARG 111 HD2 0.04 -0.04 0.12 -0.04 3.22 3.30 3huwG1 ARG 111 HD3 0.04 -0.06 0.15 -0.04 3.22 3.30 3huwG1 PRO 112 HA 0.01 0.11 0.38 -0.51 4.44 4.43 3huwG1 PRO 112 HB2 0.02 0.00 0.04 -0.04 2.28 2.31 3huwG1 PRO 112 HB3 0.02 0.03 0.14 -0.04 2.02 2.16 3huwG1 PRO 112 HG2 0.05 -0.03 0.04 -0.04 2.03 2.05 3huwG1 PRO 112 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 3huwG1 PRO 112 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 3huwG1 PRO 112 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 3huwG1 GLU 113 H 0.02 -0.09 -0.67 -0.55 8.60 7.31 3huwG1 GLU 113 HA 0.02 0.02 0.23 -0.75 4.29 3.81 3huwG1 GLU 113 HB2 -0.04 -0.03 -0.09 -0.04 2.09 1.88 3huwG1 GLU 113 HB3 -0.06 -0.07 0.08 -0.04 1.99 1.89 3huwG1 GLU 113 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 3huwG1 GLU 113 HG3 -0.08 -0.02 -0.06 -0.04 2.34 2.14 3huwG1 ARG 114 H -0.02 -0.03 0.18 -0.55 8.46 8.04 3huwG1 ARG 114 HA -0.01 0.32 0.93 -0.75 4.34 4.83 3huwG1 ARG 114 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 3huwG1 ARG 114 HB3 -0.00 0.01 0.15 -0.04 1.80 1.92 3huwG1 ARG 114 HG2 0.01 0.21 -0.42 -0.04 1.67 1.43 3huwG1 ARG 114 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 3huwG1 ARG 114 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 3huwG1 ARG 114 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 3huwG1 ARG 115 H -0.04 0.05 0.09 -0.55 8.46 8.00 3huwG1 ARG 115 HA -0.02 0.22 0.81 -0.75 4.34 4.59 3huwG1 ARG 115 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.83 3huwG1 ARG 115 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 3huwG1 ARG 115 HG2 -0.01 0.00 0.10 -0.04 1.67 1.72 3huwG1 ARG 115 HG3 -0.01 0.34 -0.23 -0.04 1.67 1.74 3huwG1 ARG 115 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.22 3huwG1 ARG 115 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3huwG1 ALA 116 H -0.03 0.27 0.13 -0.55 8.40 8.23 3huwG1 ALA 116 HA -0.04 0.07 0.36 -0.75 4.34 3.97 3huwG1 ALA 116 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 3huwG1 ALA 117 H -0.03 0.05 -0.17 -0.55 8.40 7.71 3huwG1 ALA 117 HA -0.01 0.29 0.47 -0.75 4.34 4.34 3huwG1 ALA 117 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3huwG1 VAL 118 H -0.08 0.18 -0.20 -0.55 8.24 7.59 3huwG1 VAL 118 HA -0.17 0.11 0.63 -0.75 4.13 3.94 3huwG1 VAL 118 HB -0.50 -0.00 0.15 -0.04 2.12 1.73 3huwG1 VAL 118 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.91 3huwG1 VAL 118 HG23 -0.16 0.08 0.05 -0.04 0.95 0.88 3huwG1 ARG 119 H -0.11 0.39 -0.07 -0.55 8.46 8.12 3huwG1 ARG 119 HA -0.11 0.04 0.68 -0.75 4.34 4.20 3huwG1 ARG 119 HB2 -0.04 -0.00 0.08 -0.04 1.90 1.90 3huwG1 ARG 119 HB3 -0.01 0.09 0.03 -0.04 1.80 1.86 3huwG1 ARG 119 HG2 -0.06 -0.14 -0.07 -0.04 1.67 1.36 3huwG1 ARG 119 HG3 -0.06 -0.01 -0.33 -0.04 1.67 1.24 3huwG1 ARG 119 HD2 -0.01 0.38 0.21 -0.04 3.22 3.76 3huwG1 ARG 119 HD3 -0.01 0.09 -0.17 -0.04 3.22 3.08 3huwG1 ILE 120 H -0.03 0.54 0.13 -0.55 8.25 8.33 3huwG1 ILE 120 HA 0.07 0.03 0.32 -0.75 4.18 3.84 3huwG1 ILE 120 HB -0.03 0.16 -0.07 -0.04 1.89 1.90 3huwG1 ILE 120 HG12 -0.05 0.20 0.13 -0.04 1.49 1.73 3huwG1 ILE 120 HG13 -0.11 -0.02 -0.06 -0.04 1.21 0.99 3huwG1 ILE 120 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3huwG1 ILE 120 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.79 3huwG1 ALA 121 H -0.02 0.06 -0.93 -0.55 8.40 6.98 3huwG1 ALA 121 HA 0.07 0.07 0.49 -0.75 4.34 4.22 3huwG1 ALA 121 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 3huwG1 HIS 122 H 0.08 0.46 0.10 -0.55 8.41 8.50 3huwG1 HIS 122 HA 0.03 0.01 0.35 -0.75 4.63 4.26 3huwG1 HIS 122 HB2 0.02 0.00 0.30 -0.04 3.26 3.54 3huwG1 HIS 122 HB3 0.02 -0.05 0.08 -0.04 3.20 3.21 3huwG1 HIS 122 HD2 0.03 -0.09 0.11 -0.04 6.97 6.97 3huwG1 HIS 122 HE1 0.02 -0.04 0.05 -0.04 7.75 7.72 3huwG1 GLU 123 H 0.11 0.64 -0.06 -0.55 8.60 8.74 3huwG1 GLU 123 HA 0.07 -0.10 0.35 -0.75 4.29 3.86 3huwG1 GLU 123 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 3huwG1 GLU 123 HB3 0.09 0.05 0.07 -0.04 1.99 2.16 3huwG1 GLU 123 HG2 0.09 0.21 0.07 -0.04 2.34 2.67 3huwG1 GLU 123 HG3 0.07 -0.01 -0.17 -0.04 2.34 2.19 3huwG1 LEU 124 H 0.08 0.38 -0.22 -0.55 8.37 8.07 3huwG1 LEU 124 HA 0.01 -0.04 0.40 -0.75 4.35 3.97 3huwG1 LEU 124 HB2 0.07 0.27 0.22 -0.04 1.64 2.16 3huwG1 LEU 124 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.49 3huwG1 LEU 124 HG 0.10 0.02 0.11 -0.04 1.64 1.84 3huwG1 LEU 124 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3huwG1 LEU 124 HD23 -0.11 -0.04 0.09 -0.04 0.89 0.78 3huwG1 MET 125 H 0.07 0.59 -0.31 -0.55 8.47 8.27 3huwG1 MET 125 HA 0.03 -0.02 0.39 -0.75 4.52 4.16 3huwG1 MET 125 HB2 0.06 0.00 0.02 -0.04 2.15 2.20 3huwG1 MET 125 HB3 0.04 0.08 0.17 -0.04 2.03 2.27 3huwG1 MET 125 HG2 0.01 -0.03 -0.10 -0.04 2.63 2.47 3huwG1 MET 125 HG3 0.02 -0.05 -0.00 -0.04 2.56 2.49 3huwG1 MET 125 HE3 -0.07 -0.00 -0.00 -0.04 2.10 1.98 3huwG1 ASP 126 H 0.04 0.61 0.07 -0.55 8.40 8.57 3huwG1 ASP 126 HA 0.01 0.09 0.41 -0.75 4.63 4.38 3huwG1 ASP 126 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 3huwG1 ASP 126 HB3 0.01 -0.05 -0.17 -0.04 2.70 2.45 3huwG1 ALA 127 H 0.02 0.69 -0.20 -0.55 8.40 8.35 3huwG1 ALA 127 HA 0.00 -0.16 0.54 -0.75 4.34 3.97 3huwG1 ALA 127 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3huwG1 ALA 128 H -0.01 0.77 0.03 -0.55 8.40 8.64 3huwG1 ALA 128 HA -0.04 -0.04 0.13 -0.75 4.34 3.64 3huwG1 ALA 128 HB3 -0.02 0.07 0.19 -0.04 1.41 1.61 3huwG1 GLU 129 H -0.01 -0.05 -1.13 -0.55 8.60 6.87 3huwG1 GLU 129 HA -0.01 0.10 0.71 -0.75 4.29 4.34 3huwG1 GLU 129 HB2 -0.00 0.15 0.06 -0.04 2.09 2.25 3huwG1 GLU 129 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 3huwG1 GLU 129 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 3huwG1 GLU 129 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 3huwG1 GLY 130 H -0.01 0.04 -0.06 -0.55 8.43 7.86 3huwG1 GLY 130 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 3huwG1 GLY 130 HA3 -0.01 0.14 0.68 -0.51 4.01 4.30 3huwG1 LYS 131 H 0.00 0.42 0.07 -0.55 8.42 8.36 3huwG1 LYS 131 HA -0.01 0.13 0.55 -0.75 4.32 4.25 3huwG1 LYS 131 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 3huwG1 LYS 131 HB3 -0.00 0.16 -0.19 -0.04 1.79 1.71 3huwG1 LYS 131 HG2 -0.00 0.06 -0.13 -0.04 1.46 1.34 3huwG1 LYS 131 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.32 3huwG1 LYS 131 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 3huwG1 LYS 131 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.62 3huwG1 LYS 131 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3huwG1 LYS 131 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3huwG1 GLY 132 H 0.00 0.06 0.01 -0.55 8.43 7.96 3huwG1 GLY 132 HA2 0.01 0.28 0.69 -0.51 4.01 4.49 3huwG1 GLY 132 HA3 0.02 0.02 0.30 -0.51 4.01 3.83 3huwG1 GLY 133 H 0.02 0.25 0.12 -0.55 8.43 8.27 3huwG1 GLY 133 HA2 -0.02 0.16 0.48 -0.51 4.01 4.12 3huwG1 GLY 133 HA3 -0.00 0.16 0.29 -0.51 4.01 3.95 3huwG1 ALA 134 H 0.02 -0.03 -0.37 -0.55 8.40 7.48 3huwG1 ALA 134 HA -0.01 0.22 0.54 -0.75 4.34 4.34 3huwG1 ALA 134 HB3 0.15 0.05 -0.17 -0.04 1.41 1.40 3huwG1 VAL 135 H -0.00 0.10 -0.41 -0.55 8.24 7.38 3huwG1 VAL 135 HA 0.01 0.21 0.60 -0.75 4.13 4.19 3huwG1 VAL 135 HB -0.01 0.18 -0.07 -0.04 2.12 2.17 3huwG1 VAL 135 HG13 -0.00 0.07 -0.09 -0.04 0.97 0.90 3huwG1 VAL 135 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 3huwG1 LYS 136 H -0.05 0.38 -0.17 -0.55 8.42 8.03 3huwG1 LYS 136 HA -0.07 0.07 0.39 -0.75 4.32 3.96 3huwG1 LYS 136 HB2 -0.05 0.03 0.09 -0.04 1.87 1.89 3huwG1 LYS 136 HB3 -0.06 0.01 0.18 -0.04 1.79 1.87 3huwG1 LYS 136 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.32 3huwG1 LYS 136 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.38 3huwG1 LYS 136 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 3huwG1 LYS 136 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 3huwG1 LYS 136 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3huwG1 LYS 136 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3huwG1 LYS 137 H -0.17 0.06 -1.75 -0.55 8.42 6.00 3huwG1 LYS 137 HA -0.36 0.16 0.71 -0.75 4.32 4.07 3huwG1 LYS 137 HB2 -0.40 0.07 -0.11 -0.04 1.87 1.38 3huwG1 LYS 137 HB3 -1.35 0.03 -0.05 -0.04 1.79 0.38 3huwG1 LYS 137 HG2 -0.33 0.11 -0.07 -0.04 1.46 1.14 3huwG1 LYS 137 HG3 -0.41 -0.01 0.03 -0.04 1.46 1.02 3huwG1 LYS 137 HD2 -0.44 -0.00 0.00 -0.04 1.69 1.21 3huwG1 LYS 137 HD3 -1.64 -0.01 0.00 -0.04 1.68 -0.01 3huwG1 LYS 137 HE2 -0.63 -0.07 0.05 -0.04 2.99 2.30 3huwG1 LYS 137 HE3 -0.32 0.06 0.08 -0.04 2.99 2.76 3huwG1 LYS 138 H -0.22 0.34 0.06 -0.55 8.42 8.05 3huwG1 LYS 138 HA -0.08 0.08 0.40 -0.75 4.32 3.96 3huwG1 LYS 138 HB2 0.15 0.16 0.26 -0.04 1.87 2.40 3huwG1 LYS 138 HB3 0.01 -0.03 0.28 -0.04 1.79 2.00 3huwG1 LYS 138 HG2 0.05 -0.11 -0.24 -0.04 1.46 1.12 3huwG1 LYS 138 HG3 0.16 0.01 0.02 -0.04 1.46 1.60 3huwG1 LYS 138 HD2 0.08 0.16 -0.12 -0.04 1.69 1.76 3huwG1 LYS 138 HD3 0.03 -0.08 0.01 -0.04 1.68 1.61 3huwG1 LYS 138 HE2 0.04 -0.18 -0.02 -0.04 2.99 2.79 3huwG1 LYS 138 HE3 0.06 0.17 -0.22 -0.04 2.99 2.96 3huwG1 GLU 139 H -0.06 0.49 0.01 -0.55 8.60 8.49 3huwG1 GLU 139 HA -0.02 0.05 0.34 -0.75 4.29 3.90 3huwG1 GLU 139 HB2 -0.06 -0.08 0.02 -0.04 2.09 1.93 3huwG1 GLU 139 HB3 -0.03 0.00 -0.03 -0.04 1.99 1.89 3huwG1 GLU 139 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 3huwG1 GLU 139 HG3 -0.03 0.12 0.12 -0.04 2.34 2.51 3huwG1 ASP 140 H -0.11 0.09 -0.55 -0.55 8.40 7.28 3huwG1 ASP 140 HA -0.05 0.01 0.34 -0.75 4.63 4.18 3huwG1 ASP 140 HB2 -0.17 0.15 0.15 -0.04 2.71 2.79 3huwG1 ASP 140 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.54 3huwG1 VAL 141 H -0.17 0.70 0.07 -0.55 8.24 8.30 3huwG1 VAL 141 HA -0.01 -0.08 0.35 -0.75 4.13 3.63 3huwG1 VAL 141 HB -0.07 0.11 0.12 -0.04 2.12 2.25 3huwG1 VAL 141 HG13 0.16 0.01 0.12 -0.04 0.97 1.22 3huwG1 VAL 141 HG23 -0.08 -0.02 0.06 -0.04 0.95 0.86 3huwG1 GLU 142 H -0.02 0.41 -0.72 -0.55 8.60 7.71 3huwG1 GLU 142 HA 0.04 0.00 0.53 -0.75 4.29 4.10 3huwG1 GLU 142 HB2 0.01 0.12 -0.06 -0.04 2.09 2.13 3huwG1 GLU 142 HB3 -0.00 0.07 0.17 -0.04 1.99 2.19 3huwG1 GLU 142 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 3huwG1 GLU 142 HG3 0.02 -0.06 0.02 -0.04 2.34 2.29 3huwG1 ARG 143 H -0.01 1.16 0.31 -0.55 8.46 9.36 3huwG1 ARG 143 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 3huwG1 ARG 143 HB2 -0.02 0.11 0.24 -0.04 1.90 2.18 3huwG1 ARG 143 HB3 -0.01 -0.11 0.03 -0.04 1.80 1.67 3huwG1 ARG 143 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.64 3huwG1 ARG 143 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 3huwG1 ARG 143 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3huwG1 ARG 143 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3huwG1 MET 144 H 0.01 0.27 -0.68 -0.55 8.47 7.53 3huwG1 MET 144 HA 0.02 -0.06 0.39 -0.75 4.52 4.12 3huwG1 MET 144 HB2 0.03 0.16 0.03 -0.04 2.15 2.33 3huwG1 MET 144 HB3 0.04 -0.12 -0.06 -0.04 2.03 1.85 3huwG1 MET 144 HG2 -0.00 0.30 -0.12 -0.04 2.63 2.76 3huwG1 MET 144 HG3 0.01 -0.09 -0.04 -0.04 2.56 2.40 3huwG1 MET 144 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 3huwG1 ALA 145 H 0.04 0.32 -0.12 -0.55 8.40 8.09 3huwG1 ALA 145 HA 0.04 -0.07 0.33 -0.75 4.34 3.89 3huwG1 ALA 145 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 3huwG1 GLU 146 H 0.02 0.07 0.02 -0.55 8.60 8.16 3huwG1 GLU 146 HA -0.00 -0.02 0.35 -0.75 4.29 3.87 3huwG1 GLU 146 HB2 0.01 0.79 0.66 -0.04 2.09 3.51 3huwG1 GLU 146 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 3huwG1 GLU 146 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 3huwG1 GLU 146 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 3huwG1 ALA 147 H 0.01 0.78 -0.68 -0.55 8.40 7.96 3huwG1 ALA 147 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 3huwG1 ALA 147 HB3 0.02 0.11 0.19 -0.04 1.41 1.69 3huwG1 ASN 148 H 0.04 0.57 -0.05 -0.55 8.53 8.55 3huwG1 ASN 148 HA 0.09 0.14 0.71 -0.75 4.76 4.95 3huwG1 ASN 148 HB2 0.10 0.08 0.01 -0.04 2.88 3.03 3huwG1 ASN 148 HB3 0.24 -0.06 0.12 -0.04 2.79 3.05 3huwG1 ASN 148 HD21 0.07 -0.06 -0.01 -0.04 7.03 6.99 3huwG1 ASN 148 HD22 0.08 0.26 0.03 -0.04 7.74 8.07 3huwG1 ARG 149 H -0.01 0.43 -0.96 -0.55 8.46 7.38 3huwG1 ARG 149 HA -0.00 -0.02 0.31 -0.75 4.34 3.88 3huwG1 ARG 149 HB2 -0.01 -0.19 0.22 -0.04 1.90 1.88 3huwG1 ARG 149 HB3 -0.05 0.19 0.05 -0.04 1.80 1.95 3huwG1 ARG 149 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.56 3huwG1 ARG 149 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.67 3huwG1 ARG 149 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 3huwG1 ARG 149 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 3huwG1 ALA 150 H -0.18 0.10 -0.90 -0.55 8.40 6.88 3huwG1 ALA 150 HA -0.23 0.07 0.40 -0.75 4.34 3.83 3huwG1 ALA 150 HB3 -0.61 0.01 0.03 -0.04 1.41 0.79 3huwG1 TYR 151 H -0.33 0.41 -0.01 -0.55 8.29 7.81 3huwG1 TYR 151 HA -0.31 0.13 0.57 -0.75 4.56 4.20 3huwG1 TYR 151 HB2 -0.13 0.07 -0.09 -0.04 3.06 2.88 3huwG1 TYR 151 HB3 -0.42 0.00 0.05 -0.04 2.98 2.57 3huwG1 TYR 151 HD2 -0.39 0.08 -0.02 -0.04 7.15 6.78 3huwG1 TYR 151 HE2 -0.25 0.02 -0.03 -0.04 6.85 6.55 3huwG1 ALA 152 H -0.01 0.25 -0.62 -0.55 8.40 7.48 3huwG1 ALA 152 HA 0.07 0.11 0.34 -0.75 4.34 4.11 3huwG1 ALA 152 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 3huwG1 HIS 153 H 0.25 0.19 -0.49 -0.55 8.41 7.81 3huwG1 HIS 153 HA 0.04 0.01 0.41 -0.75 4.63 4.34 3huwG1 HIS 153 HB2 0.00 -0.04 0.19 -0.04 3.26 3.38 3huwG1 HIS 153 HB3 -0.05 -0.01 0.10 -0.04 3.20 3.20 3huwG1 HIS 153 HD2 -0.01 -0.04 0.05 -0.04 6.97 6.92 3huwG1 HIS 153 HE1 -0.43 -0.03 -0.01 -0.04 7.75 7.24 3huwG1 TYR 154 H 0.06 0.47 -1.03 -0.55 8.29 7.23 3huwG1 TYR 154 HA -0.10 0.07 0.77 -0.75 4.56 4.55 3huwG1 TYR 154 HB2 -0.11 0.28 0.04 -0.04 3.06 3.23 3huwG1 TYR 154 HB3 -0.14 -0.07 0.17 -0.04 2.98 2.91 3huwG1 TYR 154 HD2 -0.13 0.09 0.05 -0.04 7.15 7.12 3huwG1 TYR 154 HE2 0.13 -0.05 -0.00 -0.04 6.85 6.89 3huwG1 ARG 155 H 0.16 0.17 0.06 -0.55 8.46 8.30 3huwG1 ARG 155 HA 0.26 0.08 0.34 -0.75 4.34 4.27 3huwG1 ARG 155 HB2 0.13 0.08 0.19 -0.04 1.90 2.27 3huwG1 ARG 155 HB3 0.15 -0.07 0.03 -0.04 1.80 1.86 3huwG1 ARG 155 HG2 0.13 0.15 -0.06 -0.04 1.67 1.85 3huwG1 ARG 155 HG3 0.14 0.00 0.12 -0.04 1.67 1.89 3huwG1 ARG 155 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 3huwG1 ARG 155 HD3 0.06 -0.07 0.03 -0.04 3.22 3.20 3huwG1 TRP 156 H 0.29 -0.02 -0.43 -0.55 7.97 7.26 3huwG1 TRP 156 HA 0.02 -0.01 0.11 -0.75 4.62 3.99 3huwG1 TRP 156 HB2 -0.01 -0.05 0.03 -0.04 3.23 3.16 3huwG1 TRP 156 HB3 -0.01 0.06 -0.09 -0.04 3.23 3.14 3huwG1 TRP 156 HD1 0.03 0.37 -0.44 -0.04 7.22 7.13 3huwG1 TRP 156 HE1 0.02 -0.02 -0.06 -0.04 10.20 10.10 3huwG1 TRP 156 HE3 -0.02 -0.03 0.01 -0.04 7.59 7.51 3huwG1 TRP 156 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 3huwG1 TRP 156 HZ3 -0.02 -0.03 0.01 -0.04 7.13 7.04 3huwG1 TRP 156 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11