============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 23.270 20.570 2.057 -99.200 -91.000 TYR 34 0.840 30.016 26.472 -8.836 -99.200 -91.000 PHE 39 1.000 40.394 16.535 -19.926 -99.200 -91.000 HIS 41 0.900 46.511 14.746 -17.305 -99.200 -91.000 HIS 42 0.900 49.252 10.399 -24.351 -99.200 -91.000 TYR 67 0.840 32.395 10.602 -23.443 -99.200 -91.000 PHE 92 1.000 32.762 25.352 -13.001 -99.200 -91.000 PHE 105 1.000 34.940 22.627 -9.479 -99.200 -91.000 HIS 141 0.900 34.946 21.350 1.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgmB1 MET 1 HA -0.18 -0.04 0.14 -0.75 4.52 3.68 3hgmB1 MET 1 HB2 -0.43 -0.02 0.07 -0.04 2.15 1.72 3hgmB1 MET 1 HB3 -0.27 -0.02 0.04 -0.04 2.03 1.74 3hgmB1 MET 1 HG2 -0.50 0.00 -0.04 -0.04 2.63 2.06 3hgmB1 MET 1 HG3 -1.92 0.01 -0.27 -0.04 2.56 0.34 3hgmB1 MET 1 HE3 -0.36 -0.00 -0.02 -0.04 2.10 1.68 3hgmB1 PHE 2 H -0.05 0.34 0.01 -0.55 8.34 8.09 3hgmB1 PHE 2 HA -0.02 0.11 0.87 -0.75 4.62 4.83 3hgmB1 PHE 2 HB2 -0.01 0.04 0.05 -0.04 3.15 3.19 3hgmB1 PHE 2 HB3 -0.01 -0.08 -0.16 -0.04 3.06 2.77 3hgmB1 PHE 2 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 3hgmB1 PHE 2 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 3hgmB1 PHE 2 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 3hgmB1 ASN 3 H 0.09 0.16 0.07 -0.55 8.53 8.30 3hgmB1 ASN 3 HA 0.05 0.22 0.70 -0.75 4.76 4.98 3hgmB1 ASN 3 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 3hgmB1 ASN 3 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 3hgmB1 ASN 3 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 3hgmB1 ASN 3 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 3hgmB1 ARG 4 H 0.04 0.01 0.00 -0.55 8.46 7.96 3hgmB1 ARG 4 HA -0.05 0.32 0.92 -0.75 4.34 4.77 3hgmB1 ARG 4 HB2 -0.12 0.04 -0.13 -0.04 1.90 1.65 3hgmB1 ARG 4 HB3 -0.12 -0.02 0.23 -0.04 1.80 1.84 3hgmB1 ARG 4 HG2 -0.44 -0.12 -0.27 -0.04 1.67 0.79 3hgmB1 ARG 4 HG3 -0.52 0.03 -0.09 -0.04 1.67 1.04 3hgmB1 ARG 4 HD2 -0.36 0.27 -0.23 -0.04 3.22 2.86 3hgmB1 ARG 4 HD3 -1.19 -0.10 -0.12 -0.04 3.22 1.77 3hgmB1 ILE 5 H -0.00 0.87 0.24 -0.55 8.25 8.81 3hgmB1 ILE 5 HA -0.07 0.13 0.83 -0.75 4.18 4.31 3hgmB1 ILE 5 HB 0.01 0.05 0.05 -0.04 1.89 1.96 3hgmB1 ILE 5 HG12 -0.12 -0.04 -0.22 -0.04 1.49 1.07 3hgmB1 ILE 5 HG13 0.03 -0.00 -0.27 -0.04 1.21 0.92 3hgmB1 ILE 5 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 3hgmB1 ILE 5 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 3hgmB1 MET 6 H -0.03 0.72 0.40 -0.55 8.47 9.01 3hgmB1 MET 6 HA 0.14 0.30 1.05 -0.75 4.52 5.26 3hgmB1 MET 6 HB2 0.10 0.01 0.00 -0.04 2.15 2.23 3hgmB1 MET 6 HB3 0.05 -0.03 0.21 -0.04 2.03 2.22 3hgmB1 MET 6 HG2 0.06 -0.05 -0.24 -0.04 2.63 2.36 3hgmB1 MET 6 HG3 0.23 0.03 -0.11 -0.04 2.56 2.67 3hgmB1 MET 6 HE3 -0.08 -0.02 -0.09 -0.04 2.10 1.87 3hgmB1 VAL 7 H 0.08 0.70 0.28 -0.55 8.24 8.76 3hgmB1 VAL 7 HA 0.00 0.36 1.00 -0.75 4.13 4.73 3hgmB1 VAL 7 HB 0.03 -0.07 0.12 -0.04 2.12 2.16 3hgmB1 VAL 7 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 3hgmB1 VAL 7 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 3hgmB1 PRO 8 HA -0.04 0.28 0.91 -0.51 4.44 5.08 3hgmB1 PRO 8 HB2 -0.02 -0.12 0.02 -0.04 2.28 2.12 3hgmB1 PRO 8 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 3hgmB1 PRO 8 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.91 3hgmB1 PRO 8 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 3hgmB1 PRO 8 HD2 -0.01 0.35 0.16 -0.04 3.68 4.14 3hgmB1 PRO 8 HD3 0.00 0.16 -0.17 -0.04 3.65 3.60 3hgmB1 VAL 9 H -0.03 0.75 0.42 -0.55 8.24 8.82 3hgmB1 VAL 9 HA -0.02 0.06 0.99 -0.75 4.13 4.41 3hgmB1 VAL 9 HB -0.03 -0.18 -0.00 -0.04 2.12 1.87 3hgmB1 VAL 9 HG13 -0.01 0.06 -0.20 -0.04 0.97 0.78 3hgmB1 VAL 9 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 3hgmB1 ASP 10 H -0.02 -0.01 0.22 -0.55 8.40 8.05 3hgmB1 ASP 10 HA -0.04 0.30 0.92 -0.75 4.63 5.06 3hgmB1 ASP 10 HB2 0.01 0.06 0.22 -0.04 2.71 2.96 3hgmB1 ASP 10 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.69 3hgmB1 GLY 11 H -0.04 0.11 0.05 -0.55 8.43 8.00 3hgmB1 GLY 11 HA2 -0.04 0.10 0.31 -0.51 4.01 3.87 3hgmB1 GLY 11 HA3 -0.04 0.20 0.63 -0.51 4.01 4.30 3hgmB1 SER 12 H 0.00 -0.15 -0.19 -0.55 8.46 7.58 3hgmB1 SER 12 HA 0.02 0.30 0.54 -0.75 4.49 4.60 3hgmB1 SER 12 HB2 0.01 0.19 -0.16 -0.04 3.95 3.95 3hgmB1 SER 12 HB3 0.02 0.01 -0.18 -0.04 3.93 3.74 3hgmB1 LYS 13 H 0.01 0.26 0.15 -0.55 8.42 8.29 3hgmB1 LYS 13 HA 0.01 0.16 0.53 -0.75 4.32 4.26 3hgmB1 LYS 13 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 3hgmB1 LYS 13 HB3 0.01 0.07 0.03 -0.04 1.79 1.85 3hgmB1 LYS 13 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 3hgmB1 LYS 13 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 3hgmB1 LYS 13 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3hgmB1 LYS 13 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 3hgmB1 LYS 13 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 3hgmB1 LYS 13 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3hgmB1 GLY 14 H 0.01 0.11 -0.12 -0.55 8.43 7.87 3hgmB1 GLY 14 HA2 0.00 0.13 0.46 -0.51 4.01 4.09 3hgmB1 GLY 14 HA3 0.00 0.21 0.32 -0.51 4.01 4.04 3hgmB1 ALA 15 H -0.00 0.01 -0.29 -0.55 8.40 7.58 3hgmB1 ALA 15 HA -0.01 0.09 0.55 -0.75 4.34 4.22 3hgmB1 ALA 15 HB3 -0.01 0.05 0.18 -0.04 1.41 1.60 3hgmB1 VAL 16 H -0.00 0.33 -0.24 -0.55 8.24 7.78 3hgmB1 VAL 16 HA -0.00 0.07 0.52 -0.75 4.13 3.96 3hgmB1 VAL 16 HB 0.00 0.11 0.19 -0.04 2.12 2.38 3hgmB1 VAL 16 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 3hgmB1 VAL 16 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.92 3hgmB1 LYS 17 H -0.00 0.43 -0.10 -0.55 8.42 8.19 3hgmB1 LYS 17 HA 0.00 0.08 0.44 -0.75 4.32 4.09 3hgmB1 LYS 17 HB2 -0.00 0.02 0.15 -0.04 1.87 2.00 3hgmB1 LYS 17 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 3hgmB1 LYS 17 HG2 0.00 0.15 0.08 -0.04 1.46 1.66 3hgmB1 LYS 17 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 3hgmB1 LYS 17 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 3hgmB1 LYS 17 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 3hgmB1 LYS 17 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3hgmB1 LYS 17 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3hgmB1 ALA 18 H -0.00 0.34 -0.22 -0.55 8.40 7.96 3hgmB1 ALA 18 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3hgmB1 ALA 18 HB3 -0.01 0.03 -0.19 -0.04 1.41 1.20 3hgmB1 LEU 19 H -0.00 0.51 -0.18 -0.55 8.37 8.15 3hgmB1 LEU 19 HA 0.00 0.03 0.37 -0.75 4.35 4.00 3hgmB1 LEU 19 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 3hgmB1 LEU 19 HB3 0.00 0.12 0.16 -0.04 1.64 1.88 3hgmB1 LEU 19 HG 0.01 0.02 -0.23 -0.04 1.64 1.39 3hgmB1 LEU 19 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 3hgmB1 LEU 19 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 3hgmB1 GLU 20 H 0.00 0.46 -0.24 -0.55 8.60 8.28 3hgmB1 GLU 20 HA 0.00 0.05 0.36 -0.75 4.29 3.95 3hgmB1 GLU 20 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 3hgmB1 GLU 20 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 3hgmB1 GLU 20 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 3hgmB1 GLU 20 HG3 0.00 0.10 0.04 -0.04 2.34 2.44 3hgmB1 LYS 21 H -0.00 0.41 -0.22 -0.55 8.42 8.05 3hgmB1 LYS 21 HA 0.00 0.05 0.58 -0.75 4.32 4.20 3hgmB1 LYS 21 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 3hgmB1 LYS 21 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 3hgmB1 LYS 21 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 3hgmB1 LYS 21 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 3hgmB1 LYS 21 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 3hgmB1 LYS 21 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3hgmB1 LYS 21 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3hgmB1 LYS 21 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3hgmB1 GLY 22 H -0.01 0.59 -0.10 -0.55 8.43 8.37 3hgmB1 GLY 22 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.83 3hgmB1 GLY 22 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 3hgmB1 VAL 23 H 0.01 0.62 -0.19 -0.55 8.24 8.12 3hgmB1 VAL 23 HA 0.02 0.03 0.42 -0.75 4.13 3.85 3hgmB1 VAL 23 HB 0.01 0.09 0.12 -0.04 2.12 2.30 3hgmB1 VAL 23 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3hgmB1 VAL 23 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 3hgmB1 GLY 24 H 0.01 0.44 -0.17 -0.55 8.43 8.17 3hgmB1 GLY 24 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 3hgmB1 GLY 24 HA3 0.02 0.04 0.33 -0.51 4.01 3.88 3hgmB1 LEU 25 H 0.02 0.53 -0.20 -0.55 8.37 8.18 3hgmB1 LEU 25 HA 0.06 0.03 0.47 -0.75 4.35 4.16 3hgmB1 LEU 25 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 3hgmB1 LEU 25 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.60 3hgmB1 LEU 25 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 3hgmB1 LEU 25 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3hgmB1 LEU 25 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.95 3hgmB1 GLN 26 H 0.03 0.51 -0.21 -0.55 8.47 8.25 3hgmB1 GLN 26 HA 0.05 -0.03 0.47 -0.75 4.36 4.10 3hgmB1 GLN 26 HB2 0.04 0.05 0.06 -0.04 2.15 2.25 3hgmB1 GLN 26 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 3hgmB1 GLN 26 HG2 0.05 0.12 -0.07 -0.04 2.40 2.45 3hgmB1 GLN 26 HG3 0.05 -0.07 -0.13 -0.04 2.39 2.20 3hgmB1 GLN 26 HE21 0.04 -0.08 -0.09 -0.04 6.97 6.80 3hgmB1 GLN 26 HE22 0.05 0.54 -0.14 -0.04 7.69 8.10 3hgmB1 GLN 27 H 0.03 0.61 -0.15 -0.55 8.47 8.42 3hgmB1 GLN 27 HA 0.03 0.03 0.39 -0.75 4.36 4.05 3hgmB1 GLN 27 HB2 0.02 0.12 0.11 -0.04 2.15 2.37 3hgmB1 GLN 27 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 3hgmB1 GLN 27 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 3hgmB1 GLN 27 HG3 0.02 -0.00 -0.04 -0.04 2.39 2.32 3hgmB1 GLN 27 HE21 0.02 0.14 -0.18 -0.04 6.97 6.91 3hgmB1 GLN 27 HE22 0.02 -0.06 -0.23 -0.04 7.69 7.39 3hgmB1 LEU 28 H 0.04 0.26 -0.36 -0.55 8.37 7.75 3hgmB1 LEU 28 HA 0.03 0.04 0.56 -0.75 4.35 4.22 3hgmB1 LEU 28 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 3hgmB1 LEU 28 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 3hgmB1 LEU 28 HG 0.03 0.00 0.01 -0.04 1.64 1.64 3hgmB1 LEU 28 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3hgmB1 LEU 28 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 3hgmB1 THR 29 H 0.05 0.27 -0.20 -0.55 8.28 7.86 3hgmB1 THR 29 HA 0.03 0.17 0.88 -0.75 4.39 4.71 3hgmB1 THR 29 HB 0.06 0.01 0.11 -0.04 4.32 4.46 3hgmB1 THR 29 HG23 0.11 -0.02 -0.02 -0.04 1.22 1.26 3hgmB1 GLY 30 H 0.04 0.47 0.06 -0.55 8.43 8.45 3hgmB1 GLY 30 HA2 0.03 0.01 0.34 -0.51 4.01 3.87 3hgmB1 GLY 30 HA3 0.03 -0.02 0.58 -0.51 4.01 4.09 3hgmB1 ALA 31 H 0.06 0.04 -0.04 -0.55 8.40 7.91 3hgmB1 ALA 31 HA 0.05 0.09 0.40 -0.75 4.34 4.13 3hgmB1 ALA 31 HB3 0.07 0.06 -0.13 -0.04 1.41 1.37 3hgmB1 GLU 32 H 0.05 0.55 0.38 -0.55 8.60 9.03 3hgmB1 GLU 32 HA 0.12 0.19 0.88 -0.75 4.29 4.71 3hgmB1 GLU 32 HB2 0.03 -0.05 0.24 -0.04 2.09 2.28 3hgmB1 GLU 32 HB3 0.30 -0.01 0.04 -0.04 1.99 2.28 3hgmB1 GLU 32 HG2 0.13 0.02 0.12 -0.04 2.34 2.57 3hgmB1 GLU 32 HG3 0.07 0.04 0.15 -0.04 2.34 2.56 3hgmB1 LEU 33 H 0.18 0.95 0.39 -0.55 8.37 9.34 3hgmB1 LEU 33 HA 0.14 0.24 0.94 -0.75 4.35 4.92 3hgmB1 LEU 33 HB2 0.08 0.05 -0.09 -0.04 1.64 1.64 3hgmB1 LEU 33 HB3 0.11 -0.05 0.13 -0.04 1.64 1.78 3hgmB1 LEU 33 HG 0.10 -0.06 -0.26 -0.04 1.64 1.37 3hgmB1 LEU 33 HD13 0.05 0.03 -0.18 -0.04 0.93 0.79 3hgmB1 LEU 33 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.74 3hgmB1 TYR 34 H 0.29 0.84 0.34 -0.55 8.29 9.20 3hgmB1 TYR 34 HA 0.29 0.21 0.98 -0.75 4.56 5.28 3hgmB1 TYR 34 HB2 0.16 0.01 0.03 -0.04 3.06 3.21 3hgmB1 TYR 34 HB3 0.27 -0.07 -0.11 -0.04 2.98 3.03 3hgmB1 TYR 34 HD2 0.02 -0.07 -0.48 -0.04 7.15 6.57 3hgmB1 TYR 34 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 3hgmB1 ILE 35 H 0.22 0.86 0.38 -0.55 8.25 9.16 3hgmB1 ILE 35 HA 0.08 0.21 0.95 -0.75 4.18 4.66 3hgmB1 ILE 35 HB 0.05 0.02 0.17 -0.04 1.89 2.08 3hgmB1 ILE 35 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 3hgmB1 ILE 35 HG13 0.08 0.02 -0.27 -0.04 1.21 1.00 3hgmB1 ILE 35 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.82 3hgmB1 ILE 35 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 3hgmB1 LEU 36 H -0.02 0.52 0.31 -0.55 8.37 8.64 3hgmB1 LEU 36 HA -0.06 0.30 1.01 -0.75 4.35 4.86 3hgmB1 LEU 36 HB2 -0.62 0.07 -0.24 -0.04 1.64 0.82 3hgmB1 LEU 36 HB3 -0.22 -0.04 -0.02 -0.04 1.64 1.31 3hgmB1 LEU 36 HG -0.18 -0.10 -0.49 -0.04 1.64 0.83 3hgmB1 LEU 36 HD13 -0.37 0.04 -0.26 -0.04 0.93 0.30 3hgmB1 LEU 36 HD23 -0.45 -0.01 -0.22 -0.04 0.89 0.17 3hgmB1 CYS 37 H -0.02 0.65 0.35 -0.55 8.50 8.92 3hgmB1 CYS 37 HA -0.03 0.23 1.03 -0.75 4.58 5.06 3hgmB1 CYS 37 HB2 -0.05 -0.04 0.06 -0.04 2.97 2.90 3hgmB1 CYS 37 HB3 -0.01 0.01 0.20 -0.04 2.97 3.12 3hgmB1 VAL 38 H -0.01 0.16 0.14 -0.55 8.24 7.98 3hgmB1 VAL 38 HA -0.01 0.32 0.87 -0.75 4.13 4.55 3hgmB1 VAL 38 HB -0.02 -0.10 0.03 -0.04 2.12 1.98 3hgmB1 VAL 38 HG13 -0.08 0.00 -0.45 -0.04 0.97 0.40 3hgmB1 VAL 38 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.66 3hgmB1 PHE 39 H -0.12 0.58 0.32 -0.55 8.34 8.57 3hgmB1 PHE 39 HA 0.04 0.15 0.95 -0.75 4.62 5.01 3hgmB1 PHE 39 HB2 0.07 0.03 -0.08 -0.04 3.15 3.12 3hgmB1 PHE 39 HB3 0.03 0.05 -0.09 -0.04 3.06 3.02 3hgmB1 PHE 39 HD2 0.06 0.08 -0.29 -0.04 7.28 7.09 3hgmB1 PHE 39 HE2 0.05 -0.02 -0.18 -0.04 7.38 7.19 3hgmB1 PHE 39 HZ 0.01 0.02 -0.05 -0.04 7.32 7.27 3hgmB1 LYS 40 H 0.14 0.18 0.14 -0.55 8.42 8.32 3hgmB1 LYS 40 HA -0.01 0.09 0.73 -0.75 4.32 4.37 3hgmB1 LYS 40 HB2 0.05 0.01 0.18 -0.04 1.87 2.07 3hgmB1 LYS 40 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 3hgmB1 LYS 40 HG2 -0.02 0.05 0.04 -0.04 1.46 1.50 3hgmB1 LYS 40 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 3hgmB1 LYS 40 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 3hgmB1 LYS 40 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3hgmB1 LYS 40 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.95 3hgmB1 LYS 40 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 3hgmB1 HIS 41 H 0.11 0.07 0.19 -0.55 8.41 8.24 3hgmB1 HIS 41 HA 0.25 0.20 0.59 -0.75 4.63 4.91 3hgmB1 HIS 41 HB2 0.15 -0.07 0.15 -0.04 3.26 3.46 3hgmB1 HIS 41 HB3 0.03 0.10 0.08 -0.04 3.20 3.37 3hgmB1 HIS 41 HD2 0.06 -0.03 -0.04 -0.04 6.97 6.91 3hgmB1 HIS 41 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 3hgmB1 HIS 42 H 0.31 0.13 0.18 -0.55 8.41 8.49 3hgmB1 HIS 42 HA 0.02 0.15 0.19 -0.75 4.63 4.24 3hgmB1 HIS 42 HB2 0.08 -0.04 0.17 -0.04 3.26 3.44 3hgmB1 HIS 42 HB3 0.08 -0.03 0.14 -0.04 3.20 3.34 3hgmB1 HIS 42 HD2 0.03 0.09 -0.08 -0.04 6.97 6.96 3hgmB1 HIS 42 HE1 0.01 0.05 -0.06 -0.04 7.75 7.71 3hgmB1 SER 43 H 0.16 0.07 -0.07 -0.55 8.46 8.08 3hgmB1 SER 43 HA 0.03 0.14 0.40 -0.75 4.49 4.30 3hgmB1 SER 43 HB2 0.12 -0.07 0.02 -0.04 3.95 3.98 3hgmB1 SER 43 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 3hgmB1 LEU 44 H -0.53 0.13 -0.34 -0.55 8.37 7.09 3hgmB1 LEU 44 HA -0.17 0.10 0.48 -0.75 4.35 4.01 3hgmB1 LEU 44 HB2 -0.67 -0.09 0.05 -0.04 1.64 0.89 3hgmB1 LEU 44 HB3 -0.34 0.12 0.07 -0.04 1.64 1.44 3hgmB1 LEU 44 HG -0.11 0.05 -0.15 -0.04 1.64 1.40 3hgmB1 LEU 44 HD13 -0.07 0.01 0.02 -0.04 0.93 0.85 3hgmB1 LEU 44 HD23 -0.06 -0.05 -0.14 -0.04 0.89 0.60 3hgmB1 LEU 45 H -0.17 0.39 -0.11 -0.55 8.37 7.93 3hgmB1 LEU 45 HA -0.08 0.03 0.40 -0.75 4.35 3.94 3hgmB1 LEU 45 HB2 -0.15 0.06 0.04 -0.04 1.64 1.55 3hgmB1 LEU 45 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.50 3hgmB1 LEU 45 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 3hgmB1 LEU 45 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.85 3hgmB1 LEU 45 HD23 -0.02 -0.04 -0.24 -0.04 0.89 0.55 3hgmB1 GLU 46 H -0.19 0.34 -0.37 -0.55 8.60 7.83 3hgmB1 GLU 46 HA -0.10 0.11 0.63 -0.75 4.29 4.18 3hgmB1 GLU 46 HB2 -0.16 0.03 0.04 -0.04 2.09 1.96 3hgmB1 GLU 46 HB3 -0.08 -0.02 0.11 -0.04 1.99 1.95 3hgmB1 GLU 46 HG2 -0.42 -0.04 -0.11 -0.04 2.34 1.74 3hgmB1 GLU 46 HG3 -0.71 -0.05 -0.04 -0.04 2.34 1.49 3hgmB1 ALA 47 H -0.08 0.30 -0.50 -0.55 8.40 7.57 3hgmB1 ALA 47 HA -0.03 0.04 0.29 -0.75 4.34 3.89 3hgmB1 ALA 47 HB3 -0.05 0.01 0.14 -0.04 1.41 1.48 3hgmB1 SER 48 H -0.04 0.14 -0.18 -0.55 8.46 7.83 3hgmB1 SER 48 HA -0.02 0.24 0.79 -0.75 4.49 4.75 3hgmB1 SER 48 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 3hgmB1 SER 48 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 3hgmB1 LEU 49 H -0.02 0.33 -0.34 -0.55 8.37 7.78 3hgmB1 LEU 49 HA -0.02 0.10 0.70 -0.75 4.35 4.38 3hgmB1 LEU 49 HB2 -0.03 0.10 -0.05 -0.04 1.64 1.62 3hgmB1 LEU 49 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.41 3hgmB1 LEU 49 HG -0.03 0.00 0.03 -0.04 1.64 1.60 3hgmB1 LEU 49 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3hgmB1 LEU 49 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 3hgmB1 SER 50 H -0.01 0.13 0.17 -0.55 8.46 8.20 3hgmB1 SER 50 HA -0.01 0.18 0.77 -0.75 4.49 4.68 3hgmB1 SER 50 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 3hgmB1 SER 50 HB3 -0.01 0.02 0.07 -0.04 3.93 3.98 3hgmB1 MET 51 H -0.01 0.14 0.02 -0.55 8.47 8.08 3hgmB1 MET 51 HA -0.00 0.10 0.37 -0.75 4.52 4.23 3hgmB1 MET 51 HB2 -0.00 0.03 0.05 -0.04 2.15 2.19 3hgmB1 MET 51 HB3 -0.00 0.10 0.02 -0.04 2.03 2.11 3hgmB1 MET 51 HG2 -0.01 -0.10 -0.10 -0.04 2.63 2.38 3hgmB1 MET 51 HG3 -0.01 0.05 -0.09 -0.04 2.56 2.47 3hgmB1 MET 51 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 3hgmB1 ALA 52 H 0.00 0.10 0.05 -0.55 8.40 8.01 3hgmB1 ALA 52 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3hgmB1 ALA 52 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3hgmB1 ARG 53 H -0.02 0.06 0.13 -0.55 8.46 8.08 3hgmB1 ARG 53 HA -0.01 0.15 0.62 -0.75 4.34 4.35 3hgmB1 ARG 53 HB2 -0.01 -0.05 0.00 -0.04 1.90 1.80 3hgmB1 ARG 53 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 3hgmB1 ARG 53 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 3hgmB1 ARG 53 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 3hgmB1 ARG 53 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.13 3hgmB1 ARG 53 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.14 3hgmB1 PRO 54 HA 0.01 0.11 0.50 -0.51 4.44 4.54 3hgmB1 PRO 54 HB2 0.00 -0.11 0.00 -0.04 2.28 2.13 3hgmB1 PRO 54 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 3hgmB1 PRO 54 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 3hgmB1 PRO 54 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 3hgmB1 PRO 54 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 3hgmB1 PRO 54 HD3 -0.00 0.28 0.21 -0.04 3.65 4.09 3hgmB1 GLU 55 H 0.01 0.17 0.16 -0.55 8.60 8.39 3hgmB1 GLU 55 HA 0.02 0.11 0.38 -0.75 4.29 4.05 3hgmB1 GLU 55 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3hgmB1 GLU 55 HB3 0.01 -0.04 0.11 -0.04 1.99 2.02 3hgmB1 GLU 55 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 3hgmB1 GLU 55 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3hgmB1 GLN 56 H 0.00 0.05 -0.24 -0.55 8.47 7.74 3hgmB1 GLN 56 HA 0.00 0.11 0.28 -0.75 4.36 3.99 3hgmB1 GLN 56 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 3hgmB1 GLN 56 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.94 3hgmB1 GLN 56 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.35 3hgmB1 GLN 56 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 3hgmB1 GLN 56 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3hgmB1 GLN 56 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 3hgmB1 LEU 57 H 0.00 0.28 -0.42 -0.55 8.37 7.68 3hgmB1 LEU 57 HA -0.00 0.14 0.76 -0.75 4.35 4.50 3hgmB1 LEU 57 HB2 -0.00 0.06 0.03 -0.04 1.64 1.68 3hgmB1 LEU 57 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 3hgmB1 LEU 57 HG -0.01 0.02 0.01 -0.04 1.64 1.62 3hgmB1 LEU 57 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.68 3hgmB1 LEU 57 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.86 3hgmB1 ASP 58 H 0.02 0.34 -0.25 -0.55 8.40 7.96 3hgmB1 ASP 58 HA 0.05 0.01 0.47 -0.75 4.63 4.41 3hgmB1 ASP 58 HB2 0.05 0.07 -0.10 -0.04 2.71 2.70 3hgmB1 ASP 58 HB3 0.05 0.06 0.18 -0.04 2.70 2.94 3hgmB1 ILE 59 H 0.04 0.36 0.17 -0.55 8.25 8.27 3hgmB1 ILE 59 HA 0.02 0.15 0.56 -0.75 4.18 4.16 3hgmB1 ILE 59 HB 0.04 -0.06 0.12 -0.04 1.89 1.95 3hgmB1 ILE 59 HG12 0.01 0.20 -0.05 -0.04 1.49 1.61 3hgmB1 ILE 59 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.11 3hgmB1 ILE 59 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 3hgmB1 ILE 59 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 3hgmB1 PRO 60 HA 0.06 0.10 0.43 -0.51 4.44 4.53 3hgmB1 PRO 60 HB2 -0.00 -0.13 0.09 -0.04 2.28 2.19 3hgmB1 PRO 60 HB3 -0.01 0.14 0.13 -0.04 2.02 2.24 3hgmB1 PRO 60 HG2 -0.00 -0.13 0.10 -0.04 2.03 1.96 3hgmB1 PRO 60 HG3 -0.00 0.14 0.11 -0.04 2.03 2.23 3hgmB1 PRO 60 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 3hgmB1 PRO 60 HD3 0.02 0.36 0.28 -0.04 3.65 4.27 3hgmB1 ASP 61 H 0.06 0.19 0.21 -0.55 8.40 8.31 3hgmB1 ASP 61 HA 0.12 0.11 0.36 -0.75 4.63 4.47 3hgmB1 ASP 61 HB2 0.08 0.05 0.18 -0.04 2.71 2.98 3hgmB1 ASP 61 HB3 0.14 0.08 0.00 -0.04 2.70 2.88 3hgmB1 ASP 62 H -0.01 0.11 -0.18 -0.55 8.40 7.77 3hgmB1 ASP 62 HA -0.08 0.11 0.50 -0.75 4.63 4.40 3hgmB1 ASP 62 HB2 -0.03 0.08 0.06 -0.04 2.71 2.77 3hgmB1 ASP 62 HB3 -0.02 0.02 0.09 -0.04 2.70 2.74 3hgmB1 ALA 63 H -0.02 0.21 -0.21 -0.55 8.40 7.83 3hgmB1 ALA 63 HA -0.03 0.09 0.50 -0.75 4.34 4.14 3hgmB1 ALA 63 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 3hgmB1 LEU 64 H -0.02 0.42 -0.11 -0.55 8.37 8.12 3hgmB1 LEU 64 HA 0.06 0.07 0.48 -0.75 4.35 4.21 3hgmB1 LEU 64 HB2 0.05 -0.00 0.06 -0.04 1.64 1.71 3hgmB1 LEU 64 HB3 0.17 -0.04 -0.01 -0.04 1.64 1.72 3hgmB1 LEU 64 HG 0.07 0.12 -0.15 -0.04 1.64 1.64 3hgmB1 LEU 64 HD13 0.17 0.03 0.01 -0.04 0.93 1.10 3hgmB1 LEU 64 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 3hgmB1 LYS 65 H -0.37 0.56 -0.22 -0.55 8.42 7.83 3hgmB1 LYS 65 HA -1.04 0.00 0.41 -0.75 4.32 2.93 3hgmB1 LYS 65 HB2 -0.93 0.03 0.10 -0.04 1.87 1.02 3hgmB1 LYS 65 HB3 -0.32 0.09 0.14 -0.04 1.79 1.66 3hgmB1 LYS 65 HG2 -0.21 0.00 -0.16 -0.04 1.46 1.05 3hgmB1 LYS 65 HG3 -0.45 -0.05 -0.03 -0.04 1.46 0.89 3hgmB1 LYS 65 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 3hgmB1 LYS 65 HD3 -0.09 0.01 -0.03 -0.04 1.68 1.53 3hgmB1 LYS 65 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hgmB1 LYS 65 HE3 0.11 0.01 -0.05 -0.04 2.99 3.02 3hgmB1 ASP 66 H -0.13 0.54 -0.13 -0.55 8.40 8.14 3hgmB1 ASP 66 HA -0.06 0.02 0.42 -0.75 4.63 4.25 3hgmB1 ASP 66 HB2 -0.02 0.07 0.19 -0.04 2.71 2.91 3hgmB1 ASP 66 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3hgmB1 TYR 67 H 0.08 0.49 -0.26 -0.55 8.29 8.05 3hgmB1 TYR 67 HA -0.03 0.03 0.44 -0.75 4.56 4.25 3hgmB1 TYR 67 HB2 -0.02 0.04 0.12 -0.04 3.06 3.15 3hgmB1 TYR 67 HB3 -0.02 0.11 0.15 -0.04 2.98 3.17 3hgmB1 TYR 67 HD2 0.00 0.00 0.03 -0.04 7.15 7.14 3hgmB1 TYR 67 HE2 0.01 0.00 0.01 -0.04 6.85 6.82 3hgmB1 ALA 68 H -0.04 0.47 -0.16 -0.55 8.40 8.13 3hgmB1 ALA 68 HA -0.21 -0.00 0.41 -0.75 4.34 3.78 3hgmB1 ALA 68 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 3hgmB1 THR 69 H -0.07 0.60 -0.19 -0.55 8.28 8.06 3hgmB1 THR 69 HA -0.04 0.00 0.40 -0.75 4.39 3.99 3hgmB1 THR 69 HB -0.05 0.15 0.16 -0.04 4.32 4.54 3hgmB1 THR 69 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 3hgmB1 GLU 70 H -0.05 0.58 -0.12 -0.55 8.60 8.46 3hgmB1 GLU 70 HA -0.03 0.01 0.41 -0.75 4.29 3.93 3hgmB1 GLU 70 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 3hgmB1 GLU 70 HB3 -0.01 0.13 0.15 -0.04 1.99 2.22 3hgmB1 GLU 70 HG2 -0.00 -0.04 -0.15 -0.04 2.34 2.10 3hgmB1 GLU 70 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3hgmB1 ILE 71 H -0.18 0.48 -0.24 -0.55 8.25 7.75 3hgmB1 ILE 71 HA -0.10 0.01 0.42 -0.75 4.18 3.76 3hgmB1 ILE 71 HB -0.23 0.16 0.13 -0.04 1.89 1.92 3hgmB1 ILE 71 HG12 -0.25 -0.07 -0.00 -0.04 1.49 1.13 3hgmB1 ILE 71 HG13 -0.53 0.15 0.05 -0.04 1.21 0.84 3hgmB1 ILE 71 HG23 -0.11 -0.04 -0.27 -0.04 0.93 0.48 3hgmB1 ILE 71 HD13 -0.76 -0.04 -0.23 -0.04 0.88 -0.19 3hgmB1 ALA 72 H -0.08 0.66 -0.07 -0.55 8.40 8.36 3hgmB1 ALA 72 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 3hgmB1 ALA 72 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 3hgmB1 VAL 73 H -0.05 0.68 -0.14 -0.55 8.24 8.18 3hgmB1 VAL 73 HA -0.04 0.03 0.45 -0.75 4.13 3.81 3hgmB1 VAL 73 HB -0.03 0.09 0.13 -0.04 2.12 2.26 3hgmB1 VAL 73 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 3hgmB1 VAL 73 HG23 -0.05 0.02 0.01 -0.04 0.95 0.90 3hgmB1 GLN 74 H -0.03 0.60 -0.12 -0.55 8.47 8.37 3hgmB1 GLN 74 HA -0.02 0.02 0.49 -0.75 4.36 4.10 3hgmB1 GLN 74 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 3hgmB1 GLN 74 HB3 -0.03 0.12 0.20 -0.04 2.02 2.27 3hgmB1 GLN 74 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 3hgmB1 GLN 74 HG3 -0.01 -0.01 -0.27 -0.04 2.39 2.06 3hgmB1 GLN 74 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3hgmB1 GLN 74 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 3hgmB1 ALA 75 H -0.03 0.53 -0.21 -0.55 8.40 8.14 3hgmB1 ALA 75 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 3hgmB1 ALA 75 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3hgmB1 LYS 76 H -0.02 0.50 -0.17 -0.55 8.42 8.18 3hgmB1 LYS 76 HA -0.00 0.03 0.37 -0.75 4.32 3.97 3hgmB1 LYS 76 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.76 3hgmB1 LYS 76 HB3 -0.03 0.08 0.14 -0.04 1.79 1.94 3hgmB1 LYS 76 HG2 -0.02 -0.02 -0.23 -0.04 1.46 1.14 3hgmB1 LYS 76 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.36 3hgmB1 LYS 76 HD2 -0.06 0.04 -0.16 -0.04 1.69 1.47 3hgmB1 LYS 76 HD3 -0.06 -0.09 -0.01 -0.04 1.68 1.47 3hgmB1 LYS 76 HE2 -0.06 -0.06 0.06 -0.04 2.99 2.88 3hgmB1 LYS 76 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.82 3hgmB1 THR 77 H -0.02 0.56 -0.15 -0.55 8.28 8.13 3hgmB1 THR 77 HA -0.01 0.02 0.46 -0.75 4.39 4.12 3hgmB1 THR 77 HB -0.01 0.10 0.19 -0.04 4.32 4.56 3hgmB1 THR 77 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3hgmB1 ARG 78 H -0.01 0.68 -0.08 -0.55 8.46 8.50 3hgmB1 ARG 78 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 3hgmB1 ARG 78 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.93 3hgmB1 ARG 78 HB3 -0.00 0.07 0.13 -0.04 1.80 1.97 3hgmB1 ARG 78 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 3hgmB1 ARG 78 HG3 0.00 0.03 -0.21 -0.04 1.67 1.45 3hgmB1 ARG 78 HD2 0.00 -0.01 0.08 -0.04 3.22 3.25 3hgmB1 ARG 78 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3hgmB1 ALA 79 H 0.00 0.65 -0.16 -0.55 8.40 8.35 3hgmB1 ALA 79 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 3hgmB1 ALA 79 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3hgmB1 THR 80 H 0.00 0.49 -0.21 -0.55 8.28 8.02 3hgmB1 THR 80 HA 0.01 0.29 0.42 -0.75 4.39 4.36 3hgmB1 THR 80 HB 0.00 0.06 0.16 -0.04 4.32 4.49 3hgmB1 THR 80 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 3hgmB1 GLU 81 H 0.00 0.53 -0.09 -0.55 8.60 8.50 3hgmB1 GLU 81 HA 0.00 -0.02 0.45 -0.75 4.29 3.97 3hgmB1 GLU 81 HB2 0.00 0.18 0.18 -0.04 2.09 2.41 3hgmB1 GLU 81 HB3 0.00 -0.07 -0.02 -0.04 1.99 1.87 3hgmB1 GLU 81 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 3hgmB1 GLU 81 HG3 0.00 0.16 0.05 -0.04 2.34 2.51 3hgmB1 LEU 82 H 0.01 0.42 -0.34 -0.55 8.37 7.92 3hgmB1 LEU 82 HA 0.01 0.03 0.39 -0.75 4.35 4.03 3hgmB1 LEU 82 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 3hgmB1 LEU 82 HB3 0.01 -0.06 0.13 -0.04 1.64 1.68 3hgmB1 LEU 82 HG 0.01 0.04 -0.00 -0.04 1.64 1.64 3hgmB1 LEU 82 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3hgmB1 LEU 82 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3hgmB1 GLY 83 H 0.01 0.39 -0.54 -0.55 8.43 7.74 3hgmB1 GLY 83 HA2 0.01 -0.03 0.20 -0.51 4.01 3.68 3hgmB1 GLY 83 HA3 0.01 0.13 0.81 -0.51 4.01 4.46 3hgmB1 VAL 84 H 0.02 0.35 -0.01 -0.55 8.24 8.05 3hgmB1 VAL 84 HA 0.02 0.10 0.29 -0.75 4.13 3.79 3hgmB1 VAL 84 HB 0.02 -0.09 -0.27 -0.04 2.12 1.75 3hgmB1 VAL 84 HG13 0.04 0.04 -0.23 -0.04 0.97 0.78 3hgmB1 VAL 84 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 3hgmB1 PRO 85 HA 0.01 0.03 0.54 -0.51 4.44 4.51 3hgmB1 PRO 85 HB2 0.03 -0.08 0.06 -0.04 2.28 2.24 3hgmB1 PRO 85 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 3hgmB1 PRO 85 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 3hgmB1 PRO 85 HG3 0.02 0.06 0.12 -0.04 2.03 2.18 3hgmB1 PRO 85 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 3hgmB1 PRO 85 HD3 0.02 0.35 0.27 -0.04 3.65 4.24 3hgmB1 ALA 86 H 0.01 0.14 0.20 -0.55 8.40 8.19 3hgmB1 ALA 86 HA 0.00 0.13 0.36 -0.75 4.34 4.08 3hgmB1 ALA 86 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 3hgmB1 ASP 87 H 0.01 0.04 -0.16 -0.55 8.40 7.74 3hgmB1 ASP 87 HA 0.01 0.10 0.38 -0.75 4.63 4.36 3hgmB1 ASP 87 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 3hgmB1 ASP 87 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 3hgmB1 LYS 88 H 0.03 0.37 -0.51 -0.55 8.42 7.76 3hgmB1 LYS 88 HA 0.08 0.10 0.71 -0.75 4.32 4.46 3hgmB1 LYS 88 HB2 0.04 0.12 0.04 -0.04 1.87 2.04 3hgmB1 LYS 88 HB3 0.07 0.08 0.13 -0.04 1.79 2.03 3hgmB1 LYS 88 HG2 0.04 -0.17 -0.12 -0.04 1.46 1.16 3hgmB1 LYS 88 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 3hgmB1 LYS 88 HD2 0.06 0.18 -0.18 -0.04 1.69 1.72 3hgmB1 LYS 88 HD3 0.06 -0.06 -0.03 -0.04 1.68 1.62 3hgmB1 LYS 88 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 3hgmB1 LYS 88 HE3 0.04 -0.13 -0.03 -0.04 2.99 2.82 3hgmB1 VAL 89 H 0.03 0.42 -0.17 -0.55 8.24 7.98 3hgmB1 VAL 89 HA 0.10 0.34 1.13 -0.75 4.13 4.94 3hgmB1 VAL 89 HB 0.05 -0.02 -0.10 -0.04 2.12 2.00 3hgmB1 VAL 89 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 3hgmB1 VAL 89 HG23 0.03 -0.04 -0.14 -0.04 0.95 0.76 3hgmB1 ARG 90 H 0.06 0.63 0.37 -0.55 8.46 8.96 3hgmB1 ARG 90 HA -0.15 0.13 0.92 -0.75 4.34 4.48 3hgmB1 ARG 90 HB2 -0.25 -0.00 0.07 -0.04 1.90 1.67 3hgmB1 ARG 90 HB3 -0.51 -0.01 0.00 -0.04 1.80 1.23 3hgmB1 ARG 90 HG2 -0.14 -0.02 -0.04 -0.04 1.67 1.43 3hgmB1 ARG 90 HG3 -0.05 0.06 -0.51 -0.04 1.67 1.13 3hgmB1 ARG 90 HD2 0.01 0.06 -0.08 -0.04 3.22 3.17 3hgmB1 ARG 90 HD3 -0.13 0.01 -0.10 -0.04 3.22 2.96 3hgmB1 ALA 91 H -0.28 0.18 0.19 -0.55 8.40 7.94 3hgmB1 ALA 91 HA -0.02 0.22 1.00 -0.75 4.34 4.78 3hgmB1 ALA 91 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.21 3hgmB1 PHE 92 H 0.09 0.56 0.37 -0.55 8.34 8.81 3hgmB1 PHE 92 HA -0.02 0.14 0.87 -0.75 4.62 4.85 3hgmB1 PHE 92 HB2 -0.25 0.00 0.06 -0.04 3.15 2.92 3hgmB1 PHE 92 HB3 -0.07 -0.05 -0.05 -0.04 3.06 2.85 3hgmB1 PHE 92 HD2 0.05 0.07 -0.14 -0.04 7.28 7.23 3hgmB1 PHE 92 HE2 -0.33 0.02 -0.10 -0.04 7.38 6.92 3hgmB1 PHE 92 HZ -0.39 0.04 -0.09 -0.04 7.32 6.83 3hgmB1 VAL 93 H 0.11 0.28 0.16 -0.55 8.24 8.24 3hgmB1 VAL 93 HA 0.07 0.32 0.96 -0.75 4.13 4.73 3hgmB1 VAL 93 HB 0.07 -0.01 0.10 -0.04 2.12 2.23 3hgmB1 VAL 93 HG13 0.19 0.01 -0.11 -0.04 0.97 1.02 3hgmB1 VAL 93 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.66 3hgmB1 LYS 94 H 0.09 0.51 0.27 -0.55 8.42 8.73 3hgmB1 LYS 94 HA 0.07 0.16 0.92 -0.75 4.32 4.72 3hgmB1 LYS 94 HB2 -0.06 -0.06 -0.11 -0.04 1.87 1.59 3hgmB1 LYS 94 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.73 3hgmB1 LYS 94 HG2 0.03 -0.09 -0.56 -0.04 1.46 0.80 3hgmB1 LYS 94 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 3hgmB1 LYS 94 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 3hgmB1 LYS 94 HD3 0.11 0.13 0.03 -0.04 1.68 1.91 3hgmB1 LYS 94 HE2 0.31 -0.02 -0.11 -0.04 2.99 3.14 3hgmB1 LYS 94 HE3 0.27 0.00 -0.07 -0.04 2.99 3.15 3hgmB1 GLY 95 H -0.21 0.18 0.18 -0.55 8.43 8.03 3hgmB1 GLY 95 HA2 -1.33 0.32 0.96 -0.51 4.01 3.46 3hgmB1 GLY 95 HA3 -0.83 -0.04 0.37 -0.51 4.01 3.00 3hgmB1 GLY 96 H -0.21 0.57 0.33 -0.55 8.43 8.57 3hgmB1 GLY 96 HA2 0.13 -0.03 0.26 -0.51 4.01 3.86 3hgmB1 GLY 96 HA3 -0.04 0.20 0.74 -0.51 4.01 4.40 3hgmB1 ARG 97 H 0.01 0.17 0.10 -0.55 8.46 8.19 3hgmB1 ARG 97 HA -0.01 0.16 0.57 -0.75 4.34 4.30 3hgmB1 ARG 97 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 3hgmB1 ARG 97 HB3 -0.01 0.00 0.04 -0.04 1.80 1.80 3hgmB1 ARG 97 HG2 -0.01 0.05 0.02 -0.04 1.67 1.68 3hgmB1 ARG 97 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 3hgmB1 ARG 97 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 3hgmB1 ARG 97 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 3hgmB1 PRO 98 HA -0.02 0.11 0.16 -0.51 4.44 4.17 3hgmB1 PRO 98 HB2 -0.00 -0.06 0.09 -0.04 2.28 2.27 3hgmB1 PRO 98 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 3hgmB1 PRO 98 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 3hgmB1 PRO 98 HG3 -0.00 0.14 0.00 -0.04 2.03 2.13 3hgmB1 PRO 98 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 3hgmB1 PRO 98 HD3 -0.01 0.24 0.28 -0.04 3.65 4.11 3hgmB1 SER 99 H -0.00 0.14 -0.10 -0.55 8.46 7.95 3hgmB1 SER 99 HA 0.00 0.09 0.23 -0.75 4.49 4.07 3hgmB1 SER 99 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 3hgmB1 SER 99 HB3 0.00 0.10 -0.06 -0.04 3.93 3.93 3hgmB1 ARG 100 H 0.00 0.05 -0.23 -0.55 8.46 7.73 3hgmB1 ARG 100 HA 0.01 0.12 0.32 -0.75 4.34 4.04 3hgmB1 ARG 100 HB2 0.00 0.00 0.00 -0.04 1.90 1.87 3hgmB1 ARG 100 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 3hgmB1 ARG 100 HG2 0.00 0.07 -0.03 -0.04 1.67 1.67 3hgmB1 ARG 100 HG3 0.00 -0.12 0.00 -0.04 1.67 1.51 3hgmB1 ARG 100 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.14 3hgmB1 ARG 100 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 3hgmB1 THR 101 H -0.00 0.55 -0.24 -0.55 8.28 8.04 3hgmB1 THR 101 HA 0.02 0.02 0.41 -0.75 4.39 4.09 3hgmB1 THR 101 HB -0.03 0.05 -0.11 -0.04 4.32 4.20 3hgmB1 THR 101 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.89 3hgmB1 ILE 102 H 0.00 0.67 -0.15 -0.55 8.25 8.23 3hgmB1 ILE 102 HA 0.01 0.03 0.37 -0.75 4.18 3.84 3hgmB1 ILE 102 HB 0.01 0.11 0.10 -0.04 1.89 2.07 3hgmB1 ILE 102 HG12 -0.04 -0.00 -0.05 -0.04 1.49 1.35 3hgmB1 ILE 102 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.14 3hgmB1 ILE 102 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 3hgmB1 ILE 102 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.62 3hgmB1 VAL 103 H 0.03 0.56 -0.09 -0.55 8.24 8.19 3hgmB1 VAL 103 HA 0.07 0.07 0.37 -0.75 4.13 3.89 3hgmB1 VAL 103 HB 0.03 0.01 0.09 -0.04 2.12 2.21 3hgmB1 VAL 103 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 3hgmB1 VAL 103 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 3hgmB1 ARG 104 H 0.04 0.51 -0.19 -0.55 8.46 8.26 3hgmB1 ARG 104 HA -0.00 0.00 0.42 -0.75 4.34 4.01 3hgmB1 ARG 104 HB2 0.04 0.00 0.14 -0.04 1.90 2.04 3hgmB1 ARG 104 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 3hgmB1 ARG 104 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 3hgmB1 ARG 104 HG3 0.01 0.00 0.08 -0.04 1.67 1.72 3hgmB1 ARG 104 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 3hgmB1 ARG 104 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3hgmB1 PHE 105 H 0.17 0.62 -0.19 -0.55 8.34 8.38 3hgmB1 PHE 105 HA -0.06 0.02 0.40 -0.75 4.62 4.22 3hgmB1 PHE 105 HB2 -0.05 0.04 0.06 -0.04 3.15 3.15 3hgmB1 PHE 105 HB3 -0.04 0.10 0.09 -0.04 3.06 3.17 3hgmB1 PHE 105 HD2 -0.08 0.01 -0.21 -0.04 7.28 6.95 3hgmB1 PHE 105 HE2 -0.27 0.02 -0.16 -0.04 7.38 6.93 3hgmB1 PHE 105 HZ -1.83 0.05 -0.16 -0.04 7.32 5.34 3hgmB1 ALA 106 H 0.17 0.52 -0.17 -0.55 8.40 8.37 3hgmB1 ALA 106 HA 0.06 0.03 0.36 -0.75 4.34 4.03 3hgmB1 ALA 106 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 3hgmB1 ARG 107 H -0.05 0.29 -0.27 -0.55 8.46 7.88 3hgmB1 ARG 107 HA -0.72 0.11 0.45 -0.75 4.34 3.42 3hgmB1 ARG 107 HB2 -0.18 0.02 0.14 -0.04 1.90 1.84 3hgmB1 ARG 107 HB3 -0.13 0.00 0.18 -0.04 1.80 1.81 3hgmB1 ARG 107 HG2 -0.39 0.03 0.04 -0.04 1.67 1.31 3hgmB1 ARG 107 HG3 -0.17 -0.02 0.02 -0.04 1.67 1.46 3hgmB1 ARG 107 HD2 -0.15 0.06 -0.40 -0.04 3.22 2.68 3hgmB1 ARG 107 HD3 -0.12 -0.01 -0.06 -0.04 3.22 2.99 3hgmB1 LYS 108 H -0.15 0.55 0.03 -0.55 8.42 8.30 3hgmB1 LYS 108 HA -0.13 0.03 0.38 -0.75 4.32 3.84 3hgmB1 LYS 108 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.81 3hgmB1 LYS 108 HB3 -0.23 0.01 0.12 -0.04 1.79 1.65 3hgmB1 LYS 108 HG2 -0.13 0.05 -0.12 -0.04 1.46 1.22 3hgmB1 LYS 108 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.34 3hgmB1 LYS 108 HD2 -0.06 -0.06 -0.04 -0.04 1.69 1.50 3hgmB1 LYS 108 HD3 -0.12 0.01 -0.06 -0.04 1.68 1.46 3hgmB1 LYS 108 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3hgmB1 LYS 108 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3hgmB1 ARG 109 H -0.35 0.57 -0.17 -0.55 8.46 7.96 3hgmB1 ARG 109 HA -0.21 0.08 0.47 -0.75 4.34 3.93 3hgmB1 ARG 109 HB2 -0.54 0.08 -0.01 -0.04 1.90 1.39 3hgmB1 ARG 109 HB3 -0.34 -0.02 0.03 -0.04 1.80 1.43 3hgmB1 ARG 109 HG2 -0.88 -0.06 -0.02 -0.04 1.67 0.67 3hgmB1 ARG 109 HG3 -1.58 -0.07 -0.07 -0.04 1.67 -0.09 3hgmB1 ARG 109 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 3hgmB1 ARG 109 HD3 -0.19 0.05 -0.10 -0.04 3.22 2.94 3hgmB1 GLU 110 H -0.17 0.26 -0.73 -0.55 8.60 7.42 3hgmB1 GLU 110 HA -0.06 0.07 0.30 -0.75 4.29 3.85 3hgmB1 GLU 110 HB2 -0.08 0.10 -0.07 -0.04 2.09 2.00 3hgmB1 GLU 110 HB3 -0.03 -0.08 0.15 -0.04 1.99 1.99 3hgmB1 GLU 110 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 3hgmB1 GLU 110 HG3 -0.09 0.12 -0.17 -0.04 2.34 2.15 3hgmB1 CYS 111 H -0.03 0.46 -0.03 -0.55 8.50 8.35 3hgmB1 CYS 111 HA -0.09 0.11 0.66 -0.75 4.58 4.51 3hgmB1 CYS 111 HB2 0.05 -0.11 0.08 -0.04 2.97 2.95 3hgmB1 CYS 111 HB3 -0.03 0.06 0.07 -0.04 2.97 3.03 3hgmB1 ASP 112 H -0.00 0.35 0.34 -0.55 8.40 8.54 3hgmB1 ASP 112 HA -0.02 0.20 0.91 -0.75 4.63 4.97 3hgmB1 ASP 112 HB2 0.15 0.04 0.23 -0.04 2.71 3.10 3hgmB1 ASP 112 HB3 0.06 0.05 0.07 -0.04 2.70 2.85 3hgmB1 LEU 113 H -0.07 0.29 0.13 -0.55 8.37 8.17 3hgmB1 LEU 113 HA -0.19 0.27 0.46 -0.75 4.35 4.15 3hgmB1 LEU 113 HB2 -0.94 0.12 -0.10 -0.04 1.64 0.67 3hgmB1 LEU 113 HB3 -0.39 -0.10 -0.04 -0.04 1.64 1.07 3hgmB1 LEU 113 HG -0.29 -0.03 -0.38 -0.04 1.64 0.89 3hgmB1 LEU 113 HD13 -0.42 0.04 -0.08 -0.04 0.93 0.43 3hgmB1 LEU 113 HD23 -0.72 -0.01 -0.14 -0.04 0.89 -0.02 3hgmB1 VAL 114 H -0.12 0.64 0.25 -0.55 8.24 8.45 3hgmB1 VAL 114 HA -0.04 0.24 0.95 -0.75 4.13 4.53 3hgmB1 VAL 114 HB -0.04 0.02 0.08 -0.04 2.12 2.14 3hgmB1 VAL 114 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 3hgmB1 VAL 114 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.74 3hgmB1 VAL 115 H -0.04 0.83 0.35 -0.55 8.24 8.82 3hgmB1 VAL 115 HA -0.06 0.22 1.05 -0.75 4.13 4.60 3hgmB1 VAL 115 HB -0.03 -0.02 0.11 -0.04 2.12 2.13 3hgmB1 VAL 115 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.80 3hgmB1 VAL 115 HG23 -0.10 0.00 -0.18 -0.04 0.95 0.63 3hgmB1 ILE 116 H -0.03 0.79 0.30 -0.55 8.25 8.77 3hgmB1 ILE 116 HA -0.01 0.17 0.88 -0.75 4.18 4.47 3hgmB1 ILE 116 HB -0.02 0.02 -0.26 -0.04 1.89 1.60 3hgmB1 ILE 116 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.47 3hgmB1 ILE 116 HG13 -0.01 0.01 0.08 -0.04 1.21 1.25 3hgmB1 ILE 116 HG23 -0.01 0.04 -0.22 -0.04 0.93 0.70 3hgmB1 ILE 116 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.64 3hgmB1 GLY 117 H -0.01 0.13 0.13 -0.55 8.43 8.13 3hgmB1 GLY 117 HA2 -0.01 0.03 0.64 -0.51 4.01 4.16 3hgmB1 GLY 117 HA3 -0.00 0.04 0.20 -0.51 4.01 3.73 3hgmB1 ALA 118 H -0.00 0.09 0.18 -0.55 8.40 8.12 3hgmB1 ALA 118 HA -0.00 0.12 0.58 -0.75 4.34 4.29 3hgmB1 ALA 118 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 3hgmB1 GLN 119 H -0.00 0.09 0.02 -0.55 8.47 8.03 3hgmB1 GLN 119 HA 0.00 0.11 0.74 -0.75 4.36 4.46 3hgmB1 GLN 119 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 3hgmB1 GLN 119 HB3 0.00 -0.10 0.11 -0.04 2.02 1.99 3hgmB1 GLN 119 HG2 0.00 0.10 -0.00 -0.04 2.40 2.46 3hgmB1 GLN 119 HG3 0.00 -0.01 -0.31 -0.04 2.39 2.02 3hgmB1 GLN 119 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 3hgmB1 GLN 119 HE22 0.00 0.36 -0.04 -0.04 7.69 7.97 3hgmB1 GLY 120 H 0.01 0.15 0.03 -0.55 8.43 8.08 3hgmB1 GLY 120 HA2 0.01 0.10 0.83 -0.51 4.01 4.44 3hgmB1 GLY 120 HA3 0.01 0.02 0.34 -0.51 4.01 3.86 3hgmB1 THR 121 H 0.02 0.19 0.18 -0.55 8.28 8.12 3hgmB1 THR 121 HA 0.03 0.09 0.40 -0.75 4.39 4.16 3hgmB1 THR 121 HB 0.04 0.12 0.12 -0.04 4.32 4.56 3hgmB1 THR 121 HG23 0.05 -0.01 0.06 -0.04 1.22 1.29 3hgmB1 ASN 122 H 0.01 -0.09 -0.22 -0.55 8.53 7.70 3hgmB1 ASN 122 HA 0.01 0.30 0.83 -0.75 4.76 5.14 3hgmB1 ASN 122 HB2 0.01 -0.12 0.07 -0.04 2.88 2.79 3hgmB1 ASN 122 HB3 0.01 0.08 0.17 -0.04 2.79 3.01 3hgmB1 ASN 122 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 3hgmB1 ASN 122 HD22 0.01 -0.07 0.03 -0.04 7.74 7.67 3hgmB1 GLY 123 H 0.01 0.35 -0.41 -0.55 8.43 7.84 3hgmB1 GLY 123 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 3hgmB1 GLY 123 HA3 0.01 0.01 0.29 -0.51 4.01 3.80 3hgmB1 ASP 124 H 0.00 0.24 0.20 -0.55 8.40 8.30 3hgmB1 ASP 124 HA 0.00 0.16 0.64 -0.75 4.63 4.68 3hgmB1 ASP 124 HB2 0.00 -0.13 0.21 -0.04 2.71 2.75 3hgmB1 ASP 124 HB3 0.00 0.19 -0.13 -0.04 2.70 2.72 3hgmB1 LYS 125 H 0.00 0.14 0.16 -0.55 8.42 8.17 3hgmB1 LYS 125 HA 0.00 0.14 0.57 -0.75 4.32 4.28 3hgmB1 SER 126 H 0.00 -0.06 -0.20 -0.55 8.46 7.65 3hgmB1 SER 126 HA 0.00 0.11 0.33 -0.75 4.49 4.18 3hgmB1 SER 126 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 3hgmB1 SER 126 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 3hgmB1 LEU 127 H 0.00 0.12 0.09 -0.55 8.37 8.03 3hgmB1 LEU 127 HA 0.00 0.24 0.65 -0.75 4.35 4.49 3hgmB1 LEU 127 HB2 0.00 -0.03 0.10 -0.04 1.64 1.68 3hgmB1 LEU 127 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 3hgmB1 LEU 127 HG 0.00 -0.02 -0.06 -0.04 1.64 1.53 3hgmB1 LEU 127 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 3hgmB1 LEU 127 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 3hgmB1 LEU 128 H 0.00 0.03 -0.42 -0.55 8.37 7.44 3hgmB1 LEU 128 HA 0.00 0.10 0.62 -0.75 4.35 4.32 3hgmB1 LEU 128 HB2 0.00 0.09 -0.03 -0.04 1.64 1.66 3hgmB1 LEU 128 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 3hgmB1 LEU 128 HG 0.00 -0.04 -0.05 -0.04 1.64 1.50 3hgmB1 LEU 128 HD13 0.00 -0.00 -0.26 -0.04 0.93 0.63 3hgmB1 LEU 128 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 3hgmB1 LEU 129 H 0.00 0.14 0.15 -0.55 8.37 8.12 3hgmB1 LEU 129 HA -0.00 0.10 0.56 -0.75 4.35 4.26 3hgmB1 LEU 129 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 3hgmB1 LEU 129 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.67 3hgmB1 LEU 129 HG -0.00 0.04 -0.11 -0.04 1.64 1.53 3hgmB1 LEU 129 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 3hgmB1 LEU 129 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 3hgmB1 GLY 130 H -0.00 0.76 0.36 -0.55 8.43 9.00 3hgmB1 GLY 130 HA2 0.00 0.05 0.43 -0.51 4.01 3.98 3hgmB1 GLY 130 HA3 0.00 -0.09 0.35 -0.51 4.01 3.77 3hgmB1 SER 131 H 0.00 0.12 0.17 -0.55 8.46 8.21 3hgmB1 SER 131 HA 0.00 0.21 0.38 -0.75 4.49 4.32 3hgmB1 SER 131 HB2 -0.00 0.05 0.05 -0.04 3.95 4.00 3hgmB1 SER 131 HB3 0.00 0.11 0.12 -0.04 3.93 4.11 3hgmB1 VAL 132 H 0.00 0.03 -0.10 -0.55 8.24 7.62 3hgmB1 VAL 132 HA -0.00 0.08 0.49 -0.75 4.13 3.95 3hgmB1 VAL 132 HB -0.00 -0.02 0.00 -0.04 2.12 2.07 3hgmB1 VAL 132 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 3hgmB1 VAL 132 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 3hgmB1 ALA 133 H -0.00 -0.00 -0.26 -0.55 8.40 7.59 3hgmB1 ALA 133 HA -0.00 0.06 0.38 -0.75 4.34 4.02 3hgmB1 ALA 133 HB3 -0.00 0.08 0.04 -0.04 1.41 1.48 3hgmB1 GLN 134 H -0.00 0.52 -0.30 -0.55 8.47 8.14 3hgmB1 GLN 134 HA -0.00 0.06 0.30 -0.75 4.36 3.97 3hgmB1 GLN 134 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.17 3hgmB1 GLN 134 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3hgmB1 GLN 134 HG2 0.00 0.00 -0.22 -0.04 2.40 2.15 3hgmB1 GLN 134 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3hgmB1 GLN 134 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 3hgmB1 GLN 134 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 3hgmB1 ARG 135 H 0.00 0.35 -0.22 -0.55 8.46 8.04 3hgmB1 ARG 135 HA 0.00 0.10 0.40 -0.75 4.34 4.08 3hgmB1 ARG 135 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 3hgmB1 ARG 135 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 3hgmB1 ARG 135 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 3hgmB1 ARG 135 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 3hgmB1 ARG 135 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 3hgmB1 ARG 135 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.08 3hgmB1 VAL 136 H 0.00 0.59 -0.09 -0.55 8.24 8.19 3hgmB1 VAL 136 HA 0.01 0.01 0.46 -0.75 4.13 3.85 3hgmB1 VAL 136 HB -0.00 0.07 0.08 -0.04 2.12 2.22 3hgmB1 VAL 136 HG13 0.00 0.00 -0.20 -0.04 0.97 0.74 3hgmB1 VAL 136 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 3hgmB1 ALA 137 H -0.00 0.59 -0.13 -0.55 8.40 8.32 3hgmB1 ALA 137 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3hgmB1 ALA 137 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 3hgmB1 GLY 138 H 0.00 0.23 -0.41 -0.55 8.43 7.71 3hgmB1 GLY 138 HA2 0.00 0.07 0.51 -0.51 4.01 4.08 3hgmB1 GLY 138 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 3hgmB1 SER 139 H 0.01 0.25 -0.14 -0.55 8.46 8.02 3hgmB1 SER 139 HA 0.02 0.20 0.76 -0.75 4.49 4.71 3hgmB1 SER 139 HB2 0.02 -0.09 0.04 -0.04 3.95 3.88 3hgmB1 SER 139 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 3hgmB1 ALA 140 H 0.01 0.49 0.00 -0.55 8.40 8.36 3hgmB1 ALA 140 HA 0.07 -0.11 0.42 -0.75 4.34 3.96 3hgmB1 ALA 140 HB3 0.00 -0.01 0.02 -0.04 1.41 1.37 3hgmB1 HIS 141 H 0.28 0.03 0.16 -0.55 8.41 8.33 3hgmB1 HIS 141 HA -0.00 0.12 0.49 -0.75 4.63 4.49 3hgmB1 HIS 141 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.31 3hgmB1 HIS 141 HB3 -0.01 -0.06 0.12 -0.04 3.20 3.21 3hgmB1 HIS 141 HD2 -0.01 -0.04 -0.10 -0.04 6.97 6.77 3hgmB1 HIS 141 HE1 -0.03 0.01 -0.30 -0.04 7.75 7.38 3hgmB1 CYS 142 H -0.35 -0.07 -0.27 -0.55 8.50 7.26 3hgmB1 CYS 142 HA -0.25 0.20 0.73 -0.75 4.58 4.51 3hgmB1 CYS 142 HB2 -0.21 0.19 -0.15 -0.04 2.97 2.75 3hgmB1 CYS 142 HB3 -0.83 0.08 -0.10 -0.04 2.97 2.08 3hgmB1 PRO 143 HA -0.03 0.08 0.48 -0.51 4.44 4.46 3hgmB1 PRO 143 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 3hgmB1 PRO 143 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 3hgmB1 PRO 143 HG2 0.17 0.07 0.11 -0.04 2.03 2.34 3hgmB1 PRO 143 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 3hgmB1 PRO 143 HD2 -0.00 0.43 0.23 -0.04 3.68 4.29 3hgmB1 PRO 143 HD3 -0.04 0.12 0.20 -0.04 3.65 3.89 3hgmB1 VAL 144 H -0.03 0.21 0.15 -0.55 8.24 8.01 3hgmB1 VAL 144 HA -0.07 0.23 1.02 -0.75 4.13 4.55 3hgmB1 VAL 144 HB -0.02 0.01 0.14 -0.04 2.12 2.21 3hgmB1 VAL 144 HG13 -0.02 -0.05 -0.30 -0.04 0.97 0.55 3hgmB1 VAL 144 HG23 -0.03 0.06 -0.26 -0.04 0.95 0.68 3hgmB1 LEU 145 H -0.08 0.74 0.30 -0.55 8.37 8.78 3hgmB1 LEU 145 HA -0.03 0.10 0.76 -0.75 4.35 4.43 3hgmB1 LEU 145 HB2 -0.09 0.04 0.04 -0.04 1.64 1.59 3hgmB1 LEU 145 HB3 -0.08 -0.05 0.22 -0.04 1.64 1.69 3hgmB1 LEU 145 HG -0.03 -0.05 -0.33 -0.04 1.64 1.19 3hgmB1 LEU 145 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3hgmB1 LEU 145 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 3hgmB1 VAL 146 H -0.02 0.26 0.15 -0.55 8.24 8.08 3hgmB1 VAL 146 HA -0.02 0.19 0.68 -0.75 4.13 4.23 3hgmB1 VAL 146 HB -0.01 0.04 0.15 -0.04 2.12 2.26 3hgmB1 VAL 146 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3hgmB1 VAL 146 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 3hgmB1 VAL 147 H -0.01 0.63 0.21 -0.55 8.24 8.52 3hgmB1 VAL 147 HA -0.01 0.27 0.51 -0.75 4.13 4.15 3hgmB1 VAL 147 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 3hgmB1 VAL 147 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 3hgmB1 VAL 147 HG23 -0.02 0.06 -0.18 -0.04 0.95 0.77