============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 2 0.840 110.965 -0.713 64.434 -99.200 -91.000 TYR 31 0.840 109.419 -10.105 55.200 -99.200 -91.000 TRP 34 1.040 108.852 1.163 49.861 -99.200 -91.000 TRP6 34 1.020 109.756 3.235 50.493 -99.200 -91.000 TYR 35 0.840 100.987 1.124 52.372 -99.200 -91.000 TYR 36 0.840 101.318 8.063 43.956 -99.200 -91.000 TYR 48 0.840 103.492 -8.164 48.757 -99.200 -91.000 PHE 51 1.000 112.006 -9.486 47.234 -99.200 -91.000 TYR 85 0.840 106.051 7.852 45.458 -99.200 -91.000 TYR 86 0.840 102.768 8.941 53.319 -99.200 -91.000 TRP 90 1.040 103.028 -4.909 60.115 -99.200 -91.000 TRP6 90 1.020 100.968 -4.551 61.197 -99.200 -91.000 PHE 101 1.000 101.257 4.175 57.738 -99.200 -91.000 PHE 122 1.000 95.128 43.622 45.692 -99.200 -91.000 PHE 143 1.000 104.207 29.555 43.712 -99.200 -91.000 TYR 144 0.840 107.716 23.527 37.865 -99.200 -91.000 TRP 152 1.040 101.969 37.632 56.165 -99.200 -91.000 TRP6 152 1.020 101.040 39.386 54.871 -99.200 -91.000 TYR 176 0.840 102.373 23.848 41.290 -99.200 -91.000 TYR 181 0.840 93.609 35.362 52.228 -99.200 -91.000 TRP 189 1.040 95.952 49.567 57.975 -99.200 -91.000 TRP6 189 1.020 97.732 48.906 56.583 -99.200 -91.000 HIS 192 0.900 103.218 47.756 64.169 -99.200 -91.000 TYR 195 0.840 101.419 45.660 59.637 -99.200 -91.000 HIS 201 0.900 110.106 29.218 43.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mltG1 SER 1 HA -0.04 -0.03 0.03 -0.75 4.49 3.70 3mltG1 SER 1 HB2 0.03 0.02 0.02 -0.04 3.95 3.97 3mltG1 SER 1 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 3mltG1 TYR 2 H 0.06 0.10 0.01 -0.55 8.29 7.90 3mltG1 TYR 2 HA -0.00 -0.01 0.06 -0.75 4.56 3.85 3mltG1 TYR 2 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.01 3mltG1 TYR 2 HB3 0.00 0.03 0.07 -0.04 2.98 3.04 3mltG1 TYR 2 HD2 -0.00 0.12 -0.03 -0.04 7.15 7.19 3mltG1 TYR 2 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 3mltG1 ASP 3 H 0.08 0.04 0.13 -0.55 8.40 8.10 3mltG1 ASP 3 HA -0.02 0.11 0.37 -0.75 4.63 4.35 3mltG1 ASP 3 HB2 0.04 -0.00 -0.09 -0.04 2.71 2.61 3mltG1 ASP 3 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 3mltG1 LEU 4 H 0.00 0.27 0.18 -0.55 8.37 8.28 3mltG1 LEU 4 HA 0.05 0.30 0.85 -0.75 4.35 4.79 3mltG1 LEU 4 HB2 -0.02 0.01 -0.20 -0.04 1.64 1.39 3mltG1 LEU 4 HB3 -0.03 -0.05 -0.18 -0.04 1.64 1.35 3mltG1 LEU 4 HG -0.14 0.08 -0.35 -0.04 1.64 1.19 3mltG1 LEU 4 HD13 -0.15 -0.01 -0.40 -0.04 0.93 0.34 3mltG1 LEU 4 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 3mltG1 THR 5 H 0.04 0.77 0.36 -0.55 8.28 8.91 3mltG1 THR 5 HA 0.04 0.14 1.00 -0.75 4.39 4.82 3mltG1 THR 5 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 3mltG1 THR 5 HG23 0.04 0.01 -0.15 -0.04 1.22 1.07 3mltG1 GLN 6 H 0.05 0.26 0.28 -0.55 8.47 8.52 3mltG1 GLN 6 HA 0.10 0.41 1.00 -0.75 4.36 5.11 3mltG1 GLN 6 HB2 0.07 -0.22 0.04 -0.04 2.15 2.00 3mltG1 GLN 6 HB3 0.09 0.25 -0.22 -0.04 2.02 2.10 3mltG1 GLN 6 HG2 0.24 0.24 0.02 -0.04 2.40 2.86 3mltG1 GLN 6 HG3 0.08 -0.12 -0.13 -0.04 2.39 2.18 3mltG1 GLN 6 HE21 0.13 0.83 0.29 -0.04 6.97 8.17 3mltG1 GLN 6 HE22 0.27 0.06 -0.08 -0.04 7.69 7.90 3mltG1 PRO 7 HA 0.03 0.10 0.61 -0.51 4.44 4.67 3mltG1 PRO 7 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 3mltG1 PRO 7 HB3 0.03 0.01 0.14 -0.04 2.02 2.15 3mltG1 PRO 7 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 3mltG1 PRO 7 HG3 0.04 0.02 0.13 -0.04 2.03 2.17 3mltG1 PRO 7 HD2 0.11 0.22 0.32 -0.04 3.68 4.30 3mltG1 PRO 7 HD3 0.07 0.09 0.19 -0.04 3.65 3.95 3mltG1 PRO 8 HA 0.02 0.32 0.46 -0.51 4.44 4.73 3mltG1 PRO 8 HB2 0.00 -0.00 0.05 -0.04 2.28 2.28 3mltG1 PRO 8 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 3mltG1 PRO 8 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 3mltG1 PRO 8 HG3 0.02 0.05 0.15 -0.04 2.03 2.21 3mltG1 PRO 8 HD2 0.01 0.07 0.24 -0.04 3.68 3.97 3mltG1 PRO 8 HD3 0.02 0.10 0.32 -0.04 3.65 4.05 3mltG1 SER 9 H 0.01 0.13 -0.21 -0.55 8.46 7.84 3mltG1 SER 9 HA 0.01 0.22 0.88 -0.75 4.49 4.84 3mltG1 SER 9 HB2 -0.01 -0.01 -0.11 -0.04 3.95 3.77 3mltG1 SER 9 HB3 -0.01 0.06 0.00 -0.04 3.93 3.95 3mltG1 VAL 11 H 0.00 0.62 0.27 -0.55 8.24 8.58 3mltG1 VAL 11 HA -0.01 0.11 0.86 -0.75 4.13 4.33 3mltG1 VAL 11 HB -0.04 -0.01 0.04 -0.04 2.12 2.06 3mltG1 VAL 11 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 3mltG1 VAL 11 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 3mltG1 SER 12 H -0.02 0.19 0.20 -0.55 8.46 8.28 3mltG1 SER 12 HA -0.01 0.39 1.13 -0.75 4.49 5.25 3mltG1 SER 12 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.88 3mltG1 SER 12 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80 3mltG1 VAL 13 H 0.01 0.68 0.39 -0.55 8.24 8.77 3mltG1 VAL 13 HA -0.00 0.06 0.68 -0.75 4.13 4.12 3mltG1 VAL 13 HB -0.03 -0.03 -0.52 -0.04 2.12 1.50 3mltG1 VAL 13 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.58 3mltG1 VAL 13 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 3mltG1 SER 14 H 0.01 0.11 0.13 -0.55 8.46 8.17 3mltG1 SER 14 HA 0.03 0.15 0.80 -0.75 4.49 4.72 3mltG1 SER 14 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 3mltG1 SER 14 HB3 0.02 0.11 0.12 -0.04 3.93 4.13 3mltG1 PRO 15 HA 0.01 0.17 0.31 -0.51 4.44 4.42 3mltG1 PRO 15 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 3mltG1 PRO 15 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3mltG1 PRO 15 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 3mltG1 PRO 15 HG3 0.03 -0.02 -0.13 -0.04 2.03 1.86 3mltG1 PRO 15 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 3mltG1 PRO 15 HD3 0.04 0.31 0.09 -0.04 3.65 4.05 3mltG1 GLY 16 H -0.00 0.74 0.13 -0.55 8.43 8.75 3mltG1 GLY 16 HA2 -0.01 -0.05 0.25 -0.51 4.01 3.69 3mltG1 GLY 16 HA3 -0.01 0.05 0.39 -0.51 4.01 3.94 3mltG1 GLN 17 H -0.01 0.40 -0.75 -0.55 8.47 7.56 3mltG1 GLN 17 HA -0.02 0.08 0.76 -0.75 4.36 4.43 3mltG1 GLN 17 HB2 -0.01 0.06 -0.06 -0.04 2.15 2.10 3mltG1 GLN 17 HB3 -0.02 -0.06 0.16 -0.04 2.02 2.06 3mltG1 GLN 17 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 3mltG1 GLN 17 HG3 -0.00 0.13 -0.07 -0.04 2.39 2.41 3mltG1 GLN 17 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.96 3mltG1 GLN 17 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 3mltG1 THR 18 H -0.03 0.12 0.19 -0.55 8.28 8.01 3mltG1 THR 18 HA -0.05 0.27 0.74 -0.75 4.39 4.60 3mltG1 THR 18 HB -0.03 -0.04 0.13 -0.04 4.32 4.33 3mltG1 THR 18 HG23 -0.05 -0.00 -0.27 -0.04 1.22 0.85 3mltG1 ALA 19 H -0.09 0.71 0.37 -0.55 8.40 8.85 3mltG1 ALA 19 HA -0.07 0.17 0.94 -0.75 4.34 4.63 3mltG1 ALA 19 HB3 -0.11 0.00 -0.11 -0.04 1.41 1.15 3mltG1 SER 20 H -0.08 0.23 0.15 -0.55 8.46 8.21 3mltG1 SER 20 HA -0.16 0.41 1.17 -0.75 4.49 5.16 3mltG1 SER 20 HB2 -0.07 0.02 -0.09 -0.04 3.95 3.76 3mltG1 SER 20 HB3 -0.07 -0.04 -0.30 -0.04 3.93 3.49 3mltG1 ILE 21 H -0.23 0.75 0.29 -0.55 8.25 8.51 3mltG1 ILE 21 HA -0.03 0.13 0.96 -0.75 4.18 4.48 3mltG1 ILE 21 HB -0.43 -0.01 0.12 -0.04 1.89 1.53 3mltG1 ILE 21 HG12 -0.11 0.03 -0.13 -0.04 1.49 1.24 3mltG1 ILE 21 HG13 -0.24 -0.10 -0.50 -0.04 1.21 0.34 3mltG1 ILE 21 HG23 0.18 0.01 -0.11 -0.04 0.93 0.98 3mltG1 ILE 21 HD13 -0.47 0.01 -0.13 -0.04 0.88 0.24 3mltG1 SER 22 H 0.09 0.17 0.18 -0.55 8.46 8.34 3mltG1 SER 22 HA 0.21 0.20 0.92 -0.75 4.49 5.07 3mltG1 SER 22 HB2 0.10 0.03 -0.00 -0.04 3.95 4.04 3mltG1 SER 22 HB3 0.07 -0.03 -0.00 -0.04 3.93 3.92 3mltG1 CYS 23 H 0.27 0.99 0.39 -0.55 8.50 9.60 3mltG1 CYS 23 HA 0.11 0.29 0.86 -0.75 4.58 5.09 3mltG1 CYS 23 HB2 -0.07 -0.00 -0.12 -0.04 2.97 2.73 3mltG1 CYS 23 HB3 -0.00 -0.02 0.12 -0.04 2.97 3.02 3mltG1 SER 24 H 0.06 0.71 0.32 -0.55 8.46 9.01 3mltG1 SER 24 HA 0.06 0.34 1.21 -0.75 4.49 5.34 3mltG1 SER 24 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 3mltG1 SER 24 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.81 3mltG1 GLY 25 H 0.05 0.53 0.30 -0.55 8.43 8.76 3mltG1 GLY 25 HA2 0.10 0.16 0.67 -0.51 4.01 4.43 3mltG1 GLY 25 HA3 0.16 0.08 0.35 -0.51 4.01 4.09 3mltG1 ASP 26 H 0.06 0.26 0.14 -0.55 8.40 8.30 3mltG1 ASP 26 HA -0.06 0.06 0.39 -0.75 4.63 4.27 3mltG1 ASP 26 HB2 -0.02 0.03 0.17 -0.04 2.71 2.84 3mltG1 ASP 26 HB3 -0.22 0.03 0.06 -0.04 2.70 2.53 3mltG1 LYS 27 H -0.72 0.14 -0.14 -0.55 8.42 7.15 3mltG1 LYS 27 HA -0.23 0.24 0.96 -0.75 4.32 4.54 3mltG1 LYS 27 HB2 -1.49 0.02 0.07 -0.04 1.87 0.43 3mltG1 LYS 27 HB3 -0.27 0.01 0.17 -0.04 1.79 1.66 3mltG1 LYS 27 HG2 -0.26 0.04 -0.00 -0.04 1.46 1.19 3mltG1 LYS 27 HG3 -0.60 -0.03 -0.04 -0.04 1.46 0.75 3mltG1 LYS 27 HD2 -0.10 0.02 0.05 -0.04 1.69 1.61 3mltG1 LYS 27 HD3 -0.10 0.00 0.04 -0.04 1.68 1.59 3mltG1 LYS 27 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.90 3mltG1 LYS 27 HE3 -0.13 -0.03 0.00 -0.04 2.99 2.80 3mltG1 LEU 28 H -0.05 0.52 -0.28 -0.55 8.37 8.01 3mltG1 LEU 28 HA 0.06 0.02 0.15 -0.75 4.35 3.83 3mltG1 LEU 28 HB2 0.03 0.22 0.27 -0.04 1.64 2.13 3mltG1 LEU 28 HB3 0.05 0.03 -0.08 -0.04 1.64 1.60 3mltG1 LEU 28 HG 0.12 -0.13 0.00 -0.04 1.64 1.59 3mltG1 LEU 28 HD13 0.04 0.06 -0.05 -0.04 0.93 0.94 3mltG1 LEU 28 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.79 3mltG1 ASP 29 H -0.02 0.07 -0.09 -0.55 8.40 7.81 3mltG1 ASP 29 HA -0.00 0.17 0.59 -0.75 4.63 4.64 3mltG1 ASP 29 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 3mltG1 ASP 29 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 3mltG1 ASP 30 H -0.05 0.41 -0.34 -0.55 8.40 7.88 3mltG1 ASP 30 HA -0.07 0.15 0.73 -0.75 4.63 4.69 3mltG1 ASP 30 HB2 -0.06 0.16 0.13 -0.04 2.71 2.90 3mltG1 ASP 30 HB3 -0.05 -0.06 0.09 -0.04 2.70 2.65 3mltG1 LYS 31 H -0.03 0.31 -0.11 -0.55 8.42 8.04 3mltG1 LYS 31 HA -0.10 0.11 0.76 -0.75 4.32 4.33 3mltG1 LYS 31 HB2 0.11 -0.04 -0.04 -0.04 1.87 1.86 3mltG1 LYS 31 HB3 0.14 -0.01 0.01 -0.04 1.79 1.89 3mltG1 LYS 31 HG2 0.07 0.03 -0.10 -0.04 1.46 1.42 3mltG1 LYS 31 HG3 0.22 0.13 0.04 -0.04 1.46 1.82 3mltG1 LYS 31 HD2 0.04 -0.07 0.08 -0.04 1.69 1.69 3mltG1 LYS 31 HD3 -0.01 0.16 -0.37 -0.04 1.68 1.42 3mltG1 LYS 31 HE2 0.11 -0.04 0.01 -0.04 2.99 3.02 3mltG1 LYS 31 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 3mltG1 TYR 32 H 0.06 0.09 0.17 -0.55 8.29 8.07 3mltG1 TYR 32 HA 0.07 0.14 0.68 -0.75 4.56 4.69 3mltG1 TYR 32 HB2 0.11 -0.02 0.17 -0.04 3.06 3.28 3mltG1 TYR 32 HB3 0.08 -0.10 0.04 -0.04 2.98 2.97 3mltG1 TYR 32 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.12 3mltG1 TYR 32 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 3mltG1 VAL 33 H 0.18 0.14 0.18 -0.55 8.24 8.19 3mltG1 VAL 33 HA -0.01 0.32 1.00 -0.75 4.13 4.69 3mltG1 VAL 33 HB 0.04 -0.04 0.07 -0.04 2.12 2.16 3mltG1 VAL 33 HG13 -0.48 -0.01 -0.10 -0.04 0.97 0.35 3mltG1 VAL 33 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 3mltG1 SER 34 H -0.12 0.65 0.41 -0.55 8.46 8.84 3mltG1 SER 34 HA 0.03 0.20 0.84 -0.75 4.49 4.81 3mltG1 SER 34 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 3mltG1 SER 34 HB3 -0.22 0.09 0.13 -0.04 3.93 3.89 3mltG1 TRP 35 H 0.10 0.58 0.35 -0.55 7.97 8.46 3mltG1 TRP 35 HA 0.11 0.37 1.05 -0.75 4.62 5.40 3mltG1 TRP 35 HB2 0.03 -0.06 -0.00 -0.04 3.23 3.16 3mltG1 TRP 35 HB3 0.14 0.04 -0.05 -0.04 3.23 3.32 3mltG1 TRP 35 HD1 0.03 0.01 -0.32 -0.04 7.22 6.90 3mltG1 TRP 35 HE1 0.06 0.05 -0.25 -0.04 10.20 10.02 3mltG1 TRP 35 HE3 0.19 0.02 -0.32 -0.04 7.59 7.44 3mltG1 TRP 35 HZ2 0.05 -0.00 -0.43 -0.04 7.44 7.02 3mltG1 TRP 35 HZ3 0.09 -0.01 -0.30 -0.04 7.13 6.88 3mltG1 TRP 35 HH2 0.05 0.02 -0.56 -0.04 7.19 6.66 3mltG1 TYR 36 H 0.56 0.52 0.39 -0.55 8.29 9.22 3mltG1 TYR 36 HA 0.25 0.27 1.07 -0.75 4.56 5.39 3mltG1 TYR 36 HB2 0.28 -0.04 -0.03 -0.04 3.06 3.23 3mltG1 TYR 36 HB3 0.16 0.02 -0.06 -0.04 2.98 3.06 3mltG1 TYR 36 HD2 0.19 0.07 -0.31 -0.04 7.15 7.06 3mltG1 TYR 36 HE2 0.04 -0.02 -0.17 -0.04 6.85 6.66 3mltG1 TYR 37 H 0.31 0.54 0.44 -0.55 8.29 9.04 3mltG1 TYR 37 HA -0.28 0.30 0.97 -0.75 4.56 4.80 3mltG1 TYR 37 HB2 -0.17 -0.01 -0.06 -0.04 3.06 2.78 3mltG1 TYR 37 HB3 -0.01 -0.04 0.08 -0.04 2.98 2.98 3mltG1 TYR 37 HD2 -0.83 -0.03 -0.17 -0.04 7.15 6.07 3mltG1 TYR 37 HE2 -0.08 0.03 -0.31 -0.04 6.85 6.45 3mltG1 GLN 38 H -0.73 0.68 0.30 -0.55 8.47 8.18 3mltG1 GLN 38 HA -0.37 0.13 0.49 -0.75 4.36 3.86 3mltG1 GLN 38 HB2 -0.05 -0.03 -0.21 -0.04 2.15 1.82 3mltG1 GLN 38 HB3 -0.05 -0.05 -0.00 -0.04 2.02 1.89 3mltG1 GLN 38 HG2 -0.13 0.07 -0.43 -0.04 2.40 1.87 3mltG1 GLN 38 HG3 -0.10 0.03 -0.35 -0.04 2.39 1.93 3mltG1 GLN 38 HE21 -0.12 -0.09 -0.02 -0.04 6.97 6.70 3mltG1 GLN 38 HE22 -0.09 0.22 0.07 -0.04 7.69 7.85 3mltG1 ARG 39 H -0.30 0.18 0.04 -0.55 8.46 7.83 3mltG1 ARG 39 HA -0.19 0.17 0.75 -0.75 4.34 4.31 3mltG1 ARG 39 HB2 0.05 0.03 0.09 -0.04 1.90 2.02 3mltG1 ARG 39 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.72 3mltG1 ARG 39 HG2 0.02 0.10 -0.09 -0.04 1.67 1.67 3mltG1 ARG 39 HG3 0.06 0.08 0.09 -0.04 1.67 1.86 3mltG1 ARG 39 HD2 0.08 -0.07 0.00 -0.04 3.22 3.19 3mltG1 ARG 39 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 3mltG1 PRO 40 HA -0.04 0.01 0.30 -0.51 4.44 4.20 3mltG1 PRO 40 HB2 0.01 0.02 0.07 -0.04 2.28 2.35 3mltG1 PRO 40 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3mltG1 PRO 40 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 3mltG1 PRO 40 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 3mltG1 PRO 40 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 3mltG1 PRO 40 HD3 -0.04 0.13 0.36 -0.04 3.65 4.06 3mltG1 GLY 41 H -0.02 0.11 0.18 -0.55 8.43 8.14 3mltG1 GLY 41 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.83 3mltG1 GLY 41 HA3 -0.01 0.12 0.72 -0.51 4.01 4.34 3mltG1 GLN 42 H -0.04 0.51 -0.10 -0.55 8.47 8.29 3mltG1 GLN 42 HA -0.01 0.13 0.83 -0.75 4.36 4.56 3mltG1 GLN 42 HB2 -0.04 0.02 0.07 -0.04 2.15 2.16 3mltG1 GLN 42 HB3 0.00 -0.04 0.14 -0.04 2.02 2.09 3mltG1 GLN 42 HG2 0.00 0.11 -0.23 -0.04 2.40 2.23 3mltG1 GLN 42 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 3mltG1 GLN 42 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 3mltG1 GLN 42 HE22 0.00 0.01 -0.26 -0.04 7.69 7.41 3mltG1 SER 43 H -0.01 0.08 0.16 -0.55 8.46 8.15 3mltG1 SER 43 HA -0.04 0.11 0.70 -0.75 4.49 4.51 3mltG1 SER 43 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 3mltG1 SER 43 HB3 0.01 0.16 -0.06 -0.04 3.93 4.00 3mltG1 PRO 44 HA 0.00 0.30 0.58 -0.51 4.44 4.82 3mltG1 PRO 44 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.10 3mltG1 PRO 44 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.95 3mltG1 PRO 44 HG2 -0.20 -0.00 0.02 -0.04 2.03 1.82 3mltG1 PRO 44 HG3 -0.17 0.05 0.02 -0.04 2.03 1.90 3mltG1 PRO 44 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 3mltG1 PRO 44 HD3 -0.08 0.16 0.26 -0.04 3.65 3.95 3mltG1 VAL 45 H 0.19 0.62 0.45 -0.55 8.24 8.96 3mltG1 VAL 45 HA 0.15 0.13 0.88 -0.75 4.13 4.54 3mltG1 VAL 45 HB 0.26 -0.06 0.12 -0.04 2.12 2.39 3mltG1 VAL 45 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 3mltG1 VAL 45 HG23 0.15 0.03 -0.08 -0.04 0.95 1.01 3mltG1 LEU 46 H 0.17 0.15 0.15 -0.55 8.37 8.29 3mltG1 LEU 46 HA -0.01 0.16 0.82 -0.75 4.35 4.57 3mltG1 LEU 46 HB2 0.21 -0.01 0.04 -0.04 1.64 1.85 3mltG1 LEU 46 HB3 0.11 -0.02 0.16 -0.04 1.64 1.85 3mltG1 LEU 46 HG 0.05 0.01 -0.43 -0.04 1.64 1.24 3mltG1 LEU 46 HD13 -0.31 0.08 0.01 -0.04 0.93 0.67 3mltG1 LEU 46 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3mltG1 LEU 47 H 0.02 0.65 0.40 -0.55 8.37 8.90 3mltG1 LEU 47 HA 0.09 0.16 0.60 -0.75 4.35 4.44 3mltG1 LEU 47 HB2 0.19 -0.02 -0.16 -0.04 1.64 1.60 3mltG1 LEU 47 HB3 0.09 0.00 -0.12 -0.04 1.64 1.57 3mltG1 LEU 47 HG 0.21 0.06 -0.14 -0.04 1.64 1.73 3mltG1 LEU 47 HD13 0.31 -0.01 -0.25 -0.04 0.93 0.93 3mltG1 LEU 47 HD23 0.09 0.01 -0.18 -0.04 0.89 0.77 3mltG1 MET 48 H 0.08 0.27 0.22 -0.55 8.47 8.49 3mltG1 MET 48 HA 0.04 0.33 0.77 -0.75 4.52 4.90 3mltG1 MET 48 HB2 0.11 0.04 -0.44 -0.04 2.15 1.81 3mltG1 MET 48 HB3 0.42 -0.17 -0.13 -0.04 2.03 2.10 3mltG1 MET 48 HG2 0.21 0.07 -0.26 -0.04 2.63 2.61 3mltG1 MET 48 HG3 0.04 0.02 -0.42 -0.04 2.56 2.16 3mltG1 MET 48 HE3 -0.03 0.04 -0.41 -0.04 2.10 1.66 3mltG1 TYR 49 H -0.32 0.93 0.27 -0.55 8.29 8.62 3mltG1 TYR 49 HA -0.01 0.15 0.81 -0.75 4.56 4.75 3mltG1 TYR 49 HB2 -0.03 -0.09 0.10 -0.04 3.06 2.99 3mltG1 TYR 49 HB3 -0.04 0.04 -0.15 -0.04 2.98 2.79 3mltG1 TYR 49 HD2 -0.09 -0.03 -0.23 -0.04 7.15 6.76 3mltG1 TYR 49 HE2 -0.09 -0.00 -0.29 -0.04 6.85 6.44 3mltG1 GLN 50 H 0.12 0.14 0.06 -0.55 8.47 8.24 3mltG1 GLN 50 HA -0.17 -0.00 0.34 -0.75 4.36 3.78 3mltG1 GLN 50 HB2 -0.43 0.02 -0.11 -0.04 2.15 1.59 3mltG1 GLN 50 HB3 -0.57 0.02 0.28 -0.04 2.02 1.70 3mltG1 GLN 50 HG2 -1.56 0.02 0.08 -0.04 2.40 0.90 3mltG1 GLN 50 HG3 -0.29 -0.02 0.05 -0.04 2.39 2.10 3mltG1 GLN 50 HE21 -0.07 0.00 -0.02 -0.04 6.97 6.85 3mltG1 GLN 50 HE22 -0.12 -0.00 -0.01 -0.04 7.69 7.51 3mltG1 ASP 51 H 0.08 0.60 -0.21 -0.55 8.40 8.32 3mltG1 ASP 51 HA 0.20 0.02 0.30 -0.75 4.63 4.40 3mltG1 ASP 51 HB2 0.25 0.27 0.00 -0.04 2.71 3.19 3mltG1 ASP 51 HB3 0.32 -0.01 -0.11 -0.04 2.70 2.87 3mltG1 PHE 52 H -0.53 0.33 -0.24 -0.55 8.34 7.34 3mltG1 PHE 52 HA 0.02 0.09 0.87 -0.75 4.62 4.85 3mltG1 PHE 52 HB2 -0.01 -0.02 0.22 -0.04 3.15 3.30 3mltG1 PHE 52 HB3 0.03 0.06 -0.16 -0.04 3.06 2.95 3mltG1 PHE 52 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.10 3mltG1 PHE 52 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 3mltG1 PHE 52 HZ 0.01 -0.05 0.02 -0.04 7.32 7.26 3mltG1 LYS 53 H -0.67 0.31 0.13 -0.55 8.42 7.64 3mltG1 LYS 53 HA -0.20 0.10 0.83 -0.75 4.32 4.28 3mltG1 LYS 53 HB2 -1.25 0.06 0.04 -0.04 1.87 0.67 3mltG1 LYS 53 HB3 -0.69 0.01 -0.07 -0.04 1.79 1.00 3mltG1 LYS 53 HG2 -0.29 0.01 0.03 -0.04 1.46 1.17 3mltG1 LYS 53 HG3 -1.10 -0.04 -0.01 -0.04 1.46 0.26 3mltG1 LYS 53 HD2 -0.61 -0.01 0.02 -0.04 1.69 1.05 3mltG1 LYS 53 HD3 -0.26 -0.03 -0.02 -0.04 1.68 1.33 3mltG1 LYS 53 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 3mltG1 LYS 53 HE3 -0.61 0.02 0.02 -0.04 2.99 2.38 3mltG1 ARG 54 H -0.09 0.13 0.18 -0.55 8.46 8.14 3mltG1 ARG 54 HA -0.01 0.25 0.72 -0.75 4.34 4.54 3mltG1 ARG 54 HB2 0.01 -0.14 0.15 -0.04 1.90 1.88 3mltG1 ARG 54 HB3 0.03 0.15 0.04 -0.04 1.80 1.97 3mltG1 ARG 54 HG2 0.01 0.12 -0.04 -0.04 1.67 1.72 3mltG1 ARG 54 HG3 -0.00 -0.07 -0.06 -0.04 1.67 1.50 3mltG1 ARG 54 HD2 0.01 0.08 -0.14 -0.04 3.22 3.13 3mltG1 ARG 54 HD3 0.00 0.26 -0.04 -0.04 3.22 3.40 3mltG1 PRO 55 HA 0.20 -0.03 0.51 -0.51 4.44 4.62 3mltG1 PRO 55 HB2 0.09 0.12 -0.08 -0.04 2.28 2.36 3mltG1 PRO 55 HB3 0.09 -0.05 0.08 -0.04 2.02 2.09 3mltG1 PRO 55 HG2 0.12 0.30 -0.16 -0.04 2.03 2.24 3mltG1 PRO 55 HG3 0.23 -0.07 -0.13 -0.04 2.03 2.02 3mltG1 PRO 55 HD2 0.09 0.28 0.00 -0.04 3.68 4.01 3mltG1 PRO 55 HD3 0.17 0.07 -0.18 -0.04 3.65 3.67 3mltG1 SER 56 H 0.07 0.04 0.14 -0.55 8.46 8.17 3mltG1 SER 56 HA 0.04 0.05 0.47 -0.75 4.49 4.30 3mltG1 SER 56 HB2 0.03 -0.00 0.11 -0.04 3.95 4.04 3mltG1 SER 56 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 3mltG1 GLY 57 H 0.03 0.12 0.13 -0.55 8.43 8.16 3mltG1 GLY 57 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 3mltG1 GLY 57 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 3mltG1 ILE 58 H 0.04 0.41 -0.45 -0.55 8.25 7.69 3mltG1 ILE 58 HA 0.02 0.13 0.80 -0.75 4.18 4.38 3mltG1 ILE 58 HB 0.04 0.03 0.08 -0.04 1.89 1.99 3mltG1 ILE 58 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.37 3mltG1 ILE 58 HG13 0.06 0.06 0.12 -0.04 1.21 1.42 3mltG1 ILE 58 HG23 0.02 0.05 -0.03 -0.04 0.93 0.93 3mltG1 ILE 58 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 3mltG1 PRO 59 HA 0.00 -0.02 0.35 -0.51 4.44 4.26 3mltG1 PRO 59 HB2 -0.01 -0.12 0.03 -0.04 2.28 2.13 3mltG1 PRO 59 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 3mltG1 PRO 59 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 3mltG1 PRO 59 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 3mltG1 PRO 59 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 3mltG1 PRO 59 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 3mltG1 GLU 60 H -0.00 0.09 0.18 -0.55 8.60 8.32 3mltG1 GLU 60 HA -0.00 0.18 0.53 -0.75 4.29 4.25 3mltG1 GLU 60 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.03 3mltG1 GLU 60 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 3mltG1 GLU 60 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 3mltG1 GLU 60 HG3 0.00 0.07 0.13 -0.04 2.34 2.50 3mltG1 ARG 61 H -0.02 0.02 -0.32 -0.55 8.46 7.59 3mltG1 ARG 61 HA -0.03 0.04 0.27 -0.75 4.34 3.87 3mltG1 ARG 61 HB2 -0.03 0.02 0.04 -0.04 1.90 1.88 3mltG1 ARG 61 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 3mltG1 ARG 61 HG2 -0.02 -0.12 -0.05 -0.04 1.67 1.43 3mltG1 ARG 61 HG3 -0.04 0.07 -0.19 -0.04 1.67 1.48 3mltG1 ARG 61 HD2 -0.03 0.21 -0.05 -0.04 3.22 3.32 3mltG1 ARG 61 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.04 3mltG1 LEU 62 H -0.03 0.48 -0.52 -0.55 8.37 7.75 3mltG1 LEU 62 HA -0.08 0.20 1.00 -0.75 4.35 4.71 3mltG1 LEU 62 HB2 -0.03 0.15 0.07 -0.04 1.64 1.80 3mltG1 LEU 62 HB3 -0.04 0.00 -0.11 -0.04 1.64 1.44 3mltG1 LEU 62 HG -0.09 0.02 -0.04 -0.04 1.64 1.49 3mltG1 LEU 62 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3mltG1 LEU 62 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3mltG1 SER 63 H -0.10 0.59 0.33 -0.55 8.46 8.73 3mltG1 SER 63 HA -0.01 0.16 0.79 -0.75 4.49 4.67 3mltG1 SER 63 HB2 -0.02 0.08 -0.02 -0.04 3.95 3.95 3mltG1 SER 63 HB3 -0.05 -0.02 -0.08 -0.04 3.93 3.75 3mltG1 GLY 64 H 0.06 0.25 0.24 -0.55 8.43 8.43 3mltG1 GLY 64 HA2 -0.03 0.22 1.13 -0.51 4.01 4.82 3mltG1 GLY 64 HA3 0.11 0.16 0.43 -0.51 4.01 4.20 3mltG1 SER 65 H 0.11 0.66 0.41 -0.55 8.46 9.09 3mltG1 SER 65 HA 0.10 0.19 0.93 -0.75 4.49 4.96 3mltG1 SER 65 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 3mltG1 SER 65 HB3 0.02 0.01 -0.24 -0.04 3.93 3.68 3mltG1 LYS 66 H 0.08 0.23 0.14 -0.55 8.42 8.31 3mltG1 LYS 66 HA 0.12 0.17 0.89 -0.75 4.32 4.75 3mltG1 LYS 66 HB2 0.18 -0.00 -0.18 -0.04 1.87 1.83 3mltG1 LYS 66 HB3 0.12 -0.02 0.07 -0.04 1.79 1.92 3mltG1 LYS 66 HG2 0.11 0.04 -0.08 -0.04 1.46 1.49 3mltG1 LYS 66 HG3 0.08 -0.03 -0.24 -0.04 1.46 1.23 3mltG1 LYS 66 HD2 0.11 -0.01 -0.25 -0.04 1.69 1.50 3mltG1 LYS 66 HD3 0.15 -0.03 -0.03 -0.04 1.68 1.73 3mltG1 LYS 66 HE2 0.06 0.03 -0.35 -0.04 2.99 2.68 3mltG1 LYS 66 HE3 0.08 -0.12 -0.15 -0.04 2.99 2.77 3mltG1 SER 67 H 0.07 0.57 -0.03 -0.55 8.46 8.52 3mltG1 SER 67 HA 0.03 0.10 0.78 -0.75 4.49 4.65 3mltG1 SER 67 HB2 0.03 0.03 -0.12 -0.04 3.95 3.85 3mltG1 SER 67 HB3 0.04 0.06 0.11 -0.04 3.93 4.09 3mltG1 GLY 68 H 0.03 0.21 0.04 -0.55 8.43 8.16 3mltG1 GLY 68 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 3mltG1 GLY 68 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 3mltG1 LYS 69 H 0.02 0.15 0.25 -0.55 8.42 8.29 3mltG1 LYS 69 HA 0.02 0.09 0.79 -0.75 4.32 4.47 3mltG1 LYS 69 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 3mltG1 LYS 69 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 3mltG1 LYS 69 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 3mltG1 LYS 69 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 3mltG1 LYS 69 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3mltG1 LYS 69 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 3mltG1 LYS 69 HE2 -0.04 0.21 0.12 -0.04 2.99 3.24 3mltG1 LYS 69 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3mltG1 THR 70 H 0.05 0.38 0.02 -0.55 8.28 8.17 3mltG1 THR 70 HA 0.07 0.37 1.10 -0.75 4.39 5.18 3mltG1 THR 70 HB 0.05 0.05 0.18 -0.04 4.32 4.57 3mltG1 THR 70 HG23 0.09 -0.02 -0.25 -0.04 1.22 1.00 3mltG1 ALA 71 H 0.11 0.42 0.25 -0.55 8.40 8.64 3mltG1 ALA 71 HA 0.18 0.17 0.98 -0.75 4.34 4.91 3mltG1 ALA 71 HB3 0.20 0.00 0.09 -0.04 1.41 1.66 3mltG1 THR 72 H 0.22 0.72 0.32 -0.55 8.28 9.00 3mltG1 THR 72 HA 0.24 0.24 1.10 -0.75 4.39 5.21 3mltG1 THR 72 HB 0.05 -0.06 -0.04 -0.04 4.32 4.23 3mltG1 THR 72 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.79 3mltG1 LEU 73 H -0.34 0.96 0.36 -0.55 8.37 8.81 3mltG1 LEU 73 HA -0.46 0.26 1.14 -0.75 4.35 4.54 3mltG1 LEU 73 HB2 -2.64 -0.03 -0.05 -0.04 1.64 -1.11 3mltG1 LEU 73 HB3 -1.30 -0.06 0.12 -0.04 1.64 0.36 3mltG1 LEU 73 HG -0.51 0.06 -0.41 -0.04 1.64 0.74 3mltG1 LEU 73 HD13 -0.50 0.04 -0.15 -0.04 0.93 0.28 3mltG1 LEU 73 HD23 -0.51 -0.02 -0.16 -0.04 0.89 0.16 3mltG1 THR 74 H -0.22 0.83 0.37 -0.55 8.28 8.72 3mltG1 THR 74 HA -0.17 0.24 0.94 -0.75 4.39 4.65 3mltG1 THR 74 HB -0.09 0.01 0.08 -0.04 4.32 4.28 3mltG1 THR 74 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.93 3mltG1 ILE 75 H -0.15 0.70 0.35 -0.55 8.25 8.60 3mltG1 ILE 75 HA -0.12 0.35 1.12 -0.75 4.18 4.78 3mltG1 ILE 75 HB -0.16 -0.12 0.15 -0.04 1.89 1.72 3mltG1 ILE 75 HG12 -0.19 0.04 -0.14 -0.04 1.49 1.16 3mltG1 ILE 75 HG13 -0.29 -0.06 -0.49 -0.04 1.21 0.34 3mltG1 ILE 75 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 3mltG1 ILE 75 HD13 -0.48 -0.01 -0.15 -0.04 0.88 0.20 3mltG1 SER 76 H -0.06 0.63 0.20 -0.55 8.46 8.69 3mltG1 SER 76 HA -0.05 0.08 0.78 -0.75 4.49 4.55 3mltG1 SER 76 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.90 3mltG1 SER 76 HB3 -0.04 0.00 0.01 -0.04 3.93 3.85 3mltG1 GLY 77 H -0.03 0.17 0.00 -0.55 8.43 8.03 3mltG1 GLY 77 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 3mltG1 GLY 77 HA3 -0.02 -0.01 0.44 -0.51 4.01 3.91 3mltG1 THR 78 H -0.03 0.48 -0.26 -0.55 8.28 7.93 3mltG1 THR 78 HA -0.03 0.05 -0.14 -0.75 4.39 3.51 3mltG1 THR 78 HB -0.02 -0.01 -0.17 -0.04 4.32 4.08 3mltG1 THR 78 HG23 -0.06 0.00 -0.12 -0.04 1.22 1.00 3mltG1 GLN 79 H -0.00 0.18 0.18 -0.55 8.47 8.28 3mltG1 GLN 79 HA 0.01 0.13 0.82 -0.75 4.36 4.57 3mltG1 GLN 79 HB2 0.01 -0.09 0.16 -0.04 2.15 2.19 3mltG1 GLN 79 HB3 0.00 0.14 0.02 -0.04 2.02 2.14 3mltG1 GLN 79 HG2 -0.01 0.20 0.00 -0.04 2.40 2.55 3mltG1 GLN 79 HG3 -0.00 -0.16 -0.03 -0.04 2.39 2.16 3mltG1 GLN 79 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3mltG1 GLN 79 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 3mltG1 SER 80 H 0.03 0.18 0.13 -0.55 8.46 8.25 3mltG1 SER 80 HA 0.07 0.09 0.56 -0.75 4.49 4.45 3mltG1 SER 80 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 3mltG1 SER 80 HB3 0.05 0.07 -0.05 -0.04 3.93 3.96 3mltG1 LEU 81 H 0.03 0.07 -0.13 -0.55 8.37 7.80 3mltG1 LEU 81 HA 0.06 0.12 0.43 -0.75 4.35 4.22 3mltG1 LEU 81 HB2 0.00 -0.03 0.02 -0.04 1.64 1.60 3mltG1 LEU 81 HB3 0.01 0.06 0.06 -0.04 1.64 1.74 3mltG1 LEU 81 HG 0.03 -0.10 0.05 -0.04 1.64 1.58 3mltG1 LEU 81 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3mltG1 LEU 81 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 3mltG1 ASP 82 H 0.02 0.24 -0.46 -0.55 8.40 7.66 3mltG1 ASP 82 HA -0.07 0.06 0.46 -0.75 4.63 4.33 3mltG1 ASP 82 HB2 0.03 0.20 0.04 -0.04 2.71 2.94 3mltG1 ASP 82 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 3mltG1 GLU 83 H 0.12 0.49 -0.21 -0.55 8.60 8.45 3mltG1 GLU 83 HA 0.19 0.11 0.51 -0.75 4.29 4.34 3mltG1 GLU 83 HB2 0.12 0.21 0.25 -0.04 2.09 2.64 3mltG1 GLU 83 HB3 0.13 -0.05 0.05 -0.04 1.99 2.08 3mltG1 GLU 83 HG2 0.10 0.27 0.31 -0.04 2.34 2.98 3mltG1 GLU 83 HG3 0.10 -0.10 0.12 -0.04 2.34 2.42 3mltG1 GLY 84 H 0.19 0.24 0.39 -0.55 8.43 8.71 3mltG1 GLY 84 HA2 0.03 -0.04 0.45 -0.51 4.01 3.94 3mltG1 GLY 84 HA3 0.00 0.19 0.71 -0.51 4.01 4.40 3mltG1 ASP 85 H -0.27 0.60 0.37 -0.55 8.40 8.56 3mltG1 ASP 85 HA 0.00 0.39 1.08 -0.75 4.63 5.34 3mltG1 ASP 85 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.70 3mltG1 ASP 85 HB3 -0.33 -0.00 -0.06 -0.04 2.70 2.28 3mltG1 TYR 86 H 0.03 0.50 0.38 -0.55 8.29 8.65 3mltG1 TYR 86 HA 0.21 0.37 1.02 -0.75 4.56 5.40 3mltG1 TYR 86 HB2 0.09 -0.03 0.13 -0.04 3.06 3.21 3mltG1 TYR 86 HB3 0.26 -0.03 -0.01 -0.04 2.98 3.15 3mltG1 TYR 86 HD2 0.10 0.05 -0.09 -0.04 7.15 7.17 3mltG1 TYR 86 HE2 0.07 0.05 -0.11 -0.04 6.85 6.82 3mltG1 TYR 87 H 0.53 0.62 0.35 -0.55 8.29 9.23 3mltG1 TYR 87 HA 0.22 0.06 0.96 -0.75 4.56 5.05 3mltG1 TYR 87 HB2 0.28 -0.05 0.05 -0.04 3.06 3.30 3mltG1 TYR 87 HB3 0.25 0.10 -0.02 -0.04 2.98 3.27 3mltG1 TYR 87 HD2 0.03 0.10 -0.22 -0.04 7.15 7.02 3mltG1 TYR 87 HE2 -0.08 0.08 -0.25 -0.04 6.85 6.56 3mltG1 CYS 88 H -0.01 0.05 0.16 -0.55 8.50 8.15 3mltG1 CYS 88 HA -0.60 0.41 1.12 -0.75 4.58 4.75 3mltG1 CYS 88 HB2 -0.65 0.03 0.06 -0.04 2.97 2.37 3mltG1 CYS 88 HB3 -1.89 0.03 0.04 -0.04 2.97 1.12 3mltG1 GLN 89 H -0.27 0.52 0.38 -0.55 8.47 8.56 3mltG1 GLN 89 HA -0.28 0.24 0.55 -0.75 4.36 4.11 3mltG1 GLN 89 HB2 -0.86 0.14 0.21 -0.04 2.15 1.61 3mltG1 GLN 89 HB3 -0.43 0.00 -0.04 -0.04 2.02 1.51 3mltG1 GLN 89 HG2 0.31 -0.01 -0.16 -0.04 2.40 2.49 3mltG1 GLN 89 HG3 0.07 -0.11 -0.04 -0.04 2.39 2.26 3mltG1 GLN 89 HE21 -0.02 -0.03 -0.12 -0.04 6.97 6.76 3mltG1 GLN 89 HE22 0.26 -0.02 -0.11 -0.04 7.69 7.77 3mltG1 ALA 90 H -0.42 0.46 0.32 -0.55 8.40 8.22 3mltG1 ALA 90 HA -0.07 0.20 0.67 -0.75 4.34 4.38 3mltG1 ALA 90 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 3mltG1 TRP 91 H 0.20 0.25 0.20 -0.55 7.97 8.07 3mltG1 TRP 91 HA -0.12 0.29 1.08 -0.75 4.62 5.12 3mltG1 TRP 91 HB2 0.01 -0.04 0.09 -0.04 3.23 3.25 3mltG1 TRP 91 HB3 -0.01 0.02 -0.08 -0.04 3.23 3.12 3mltG1 TRP 91 HD1 0.02 0.02 -0.06 -0.04 7.22 7.15 3mltG1 TRP 91 HE1 -0.00 -0.01 -0.09 -0.04 10.20 10.05 3mltG1 TRP 91 HE3 -0.05 0.08 -0.19 -0.04 7.59 7.39 3mltG1 TRP 91 HZ2 -0.02 -0.00 -0.07 -0.04 7.44 7.30 3mltG1 TRP 91 HZ3 -0.04 -0.00 -0.21 -0.04 7.13 6.83 3mltG1 TRP 91 HH2 -0.03 -0.00 -0.08 -0.04 7.19 7.04 3mltG1 ASP 92 H 0.10 0.82 0.33 -0.55 8.40 9.11 3mltG1 ASP 92 HA 0.23 0.15 0.90 -0.75 4.63 5.16 3mltG1 ASP 92 HB2 -0.18 -0.05 -0.05 -0.04 2.71 2.39 3mltG1 ASP 92 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 3mltG1 ALA 93 H 0.14 0.18 0.05 -0.55 8.40 8.22 3mltG1 ALA 93 HA 0.07 0.23 0.80 -0.75 4.34 4.69 3mltG1 ALA 93 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 3mltG1 SER 94 H 0.05 0.55 0.22 -0.55 8.46 8.73 3mltG1 SER 94 HA 0.04 0.13 0.71 -0.75 4.49 4.61 3mltG1 SER 94 HB2 0.05 -0.04 0.05 -0.04 3.95 3.97 3mltG1 SER 94 HB3 0.09 -0.04 -0.41 -0.04 3.93 3.52 3mltG1 GLY 95 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3mltG1 GLY 95 HA3 0.01 0.00 0.16 -0.51 4.01 3.67 3mltG1 THR 96 H 0.00 0.16 0.10 -0.55 8.28 8.00 3mltG1 THR 96 HA 0.01 0.04 0.26 -0.75 4.39 3.95 3mltG1 THR 96 HB -0.00 0.02 0.11 -0.04 4.32 4.41 3mltG1 THR 96 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 3mltG1 LYS 97 H 0.02 0.01 -0.28 -0.55 8.42 7.61 3mltG1 LYS 97 HA 0.03 -0.04 0.26 -0.75 4.32 3.82 3mltG1 LYS 97 HB2 0.03 0.17 -0.11 -0.04 1.87 1.91 3mltG1 LYS 97 HB3 0.04 -0.05 0.32 -0.04 1.79 2.06 3mltG1 LYS 97 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 3mltG1 LYS 97 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 3mltG1 LYS 97 HD2 0.03 0.01 -0.18 -0.04 1.69 1.51 3mltG1 LYS 97 HD3 0.03 -0.03 -0.14 -0.04 1.68 1.50 3mltG1 LYS 97 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3mltG1 LYS 97 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3mltG1 LEU 98 H 0.05 0.09 0.10 -0.55 8.37 8.07 3mltG1 LEU 98 HA 0.12 0.32 0.72 -0.75 4.35 4.76 3mltG1 LEU 98 HB2 0.06 -0.10 0.09 -0.04 1.64 1.65 3mltG1 LEU 98 HB3 0.16 0.00 0.04 -0.04 1.64 1.81 3mltG1 LEU 98 HG 0.13 0.03 -0.11 -0.04 1.64 1.65 3mltG1 LEU 98 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 3mltG1 LEU 98 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 3mltG1 THR 99 H 0.17 0.68 0.39 -0.55 8.28 8.97 3mltG1 THR 99 HA 0.02 0.13 0.95 -0.75 4.39 4.73 3mltG1 THR 99 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 3mltG1 THR 99 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.95 3mltG1 VAL 100 H -0.17 0.19 0.18 -0.55 8.24 7.88 3mltG1 VAL 100 HA -0.91 0.16 0.87 -0.75 4.13 3.50 3mltG1 VAL 100 HB -0.38 -0.03 0.14 -0.04 2.12 1.81 3mltG1 VAL 100 HG13 -0.85 0.00 -0.17 -0.04 0.97 -0.09 3mltG1 VAL 100 HG23 -1.22 -0.01 -0.05 -0.04 0.95 -0.37 3mltG1 LEU 101 H -0.63 0.73 0.32 -0.55 8.37 8.25 3mltG1 LEU 101 HA -0.27 0.20 0.94 -0.75 4.35 4.46 3mltG1 LEU 101 HB2 -0.37 -0.15 -0.13 -0.04 1.64 0.95 3mltG1 LEU 101 HB3 -0.29 0.11 -0.12 -0.04 1.64 1.30 3mltG1 LEU 101 HG -0.39 -0.03 -0.38 -0.04 1.64 0.81 3mltG1 LEU 101 HD13 -1.01 0.08 -0.28 -0.04 0.93 -0.33 3mltG1 LEU 101 HD23 -0.26 0.05 -0.48 -0.04 0.89 0.15 3mltG1 PHE 102 H -0.03 0.23 0.17 -0.55 8.34 8.15 3mltG1 PHE 102 HA -0.10 0.31 1.12 -0.75 4.62 5.19 3mltG1 PHE 102 HB2 -0.12 -0.06 0.07 -0.04 3.15 2.99 3mltG1 PHE 102 HB3 -0.06 0.21 -0.02 -0.04 3.06 3.14 3mltG1 PHE 102 HD2 -0.13 0.06 -0.07 -0.04 7.28 7.10 3mltG1 PHE 102 HE2 -0.36 -0.03 -0.13 -0.04 7.38 6.82 3mltG1 PHE 102 HZ -0.44 -0.03 -0.11 -0.04 7.32 6.70 3mltG1 GLY 103 H 0.19 0.47 0.25 -0.55 8.43 8.80 3mltG1 GLY 103 HA2 0.07 0.22 0.63 -0.51 4.01 4.42 3mltG1 GLY 103 HA3 0.10 -0.09 0.36 -0.51 4.01 3.87 3mltG1 ASP 104 H 0.08 0.15 0.24 -0.55 8.40 8.32 3mltG1 ASP 104 HA 0.12 0.12 0.61 -0.75 4.63 4.73 3mltG1 ASP 104 HB2 0.05 0.06 0.12 -0.04 2.71 2.90 3mltG1 ASP 104 HB3 0.05 -0.00 0.20 -0.04 2.70 2.91 3mltG1 GLY 105 H 0.08 -0.15 -0.33 -0.55 8.43 7.48 3mltG1 GLY 105 HA2 -0.36 0.19 0.34 -0.51 4.01 3.67 3mltG1 GLY 105 HA3 -0.40 0.10 0.36 -0.51 4.01 3.56 3mltG1 THR 106 H -0.07 0.50 0.33 -0.55 8.28 8.50 3mltG1 THR 106 HA 0.01 0.36 0.89 -0.75 4.39 4.90 3mltG1 THR 106 HB 0.11 -0.10 0.11 -0.04 4.32 4.40 3mltG1 THR 106 HG23 0.03 -0.02 -0.35 -0.04 1.22 0.83 3mltG1 ARG 106 H 0.01 0.73 0.25 -0.55 8.46 8.91 3mltG1 ARG 106 HA 0.06 0.14 0.72 -0.75 4.34 4.50 3mltG1 ARG 106 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 3mltG1 ARG 106 HB3 0.01 0.05 0.31 -0.04 1.80 2.12 3mltG1 ARG 106 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 3mltG1 ARG 106 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 3mltG1 ARG 106 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 3mltG1 ARG 106 HD3 0.05 0.08 0.03 -0.04 3.22 3.33 3mltG1 LEU 107 H 0.17 0.63 0.36 -0.55 8.37 8.98 3mltG1 LEU 107 HA 0.03 0.19 0.89 -0.75 4.35 4.71 3mltG1 LEU 107 HB2 0.06 -0.01 0.00 -0.04 1.64 1.65 3mltG1 LEU 107 HB3 0.30 0.06 0.22 -0.04 1.64 2.17 3mltG1 LEU 107 HG 0.06 -0.11 -0.50 -0.04 1.64 1.05 3mltG1 LEU 107 HD13 -0.06 0.06 -0.18 -0.04 0.93 0.71 3mltG1 LEU 107 HD23 -0.08 0.03 -0.21 -0.04 0.89 0.58 3mltG1 THR 108 H 0.01 0.74 0.34 -0.55 8.28 8.82 3mltG1 THR 108 HA 0.04 0.16 1.08 -0.75 4.39 4.92 3mltG1 THR 108 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 3mltG1 THR 108 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 3mltG1 VAL 109 H 0.07 0.21 0.08 -0.55 8.24 8.06 3mltG1 VAL 109 HA 0.04 0.37 0.80 -0.75 4.13 4.59 3mltG1 VAL 109 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 3mltG1 VAL 109 HG13 0.05 -0.04 -0.43 -0.04 0.97 0.50 3mltG1 VAL 109 HG23 0.04 0.06 -0.35 -0.04 0.95 0.66 3mltG1 LEU 110 H 0.07 0.68 0.20 -0.55 8.37 8.77 3mltG1 LEU 110 HA 0.27 0.03 0.42 -0.75 4.35 4.32 3mltG1 LEU 110 HB2 0.08 -0.02 0.14 -0.04 1.64 1.79 3mltG1 LEU 110 HB3 0.17 0.06 0.05 -0.04 1.64 1.88 3mltG1 LEU 110 HG 0.05 0.03 -0.11 -0.04 1.64 1.57 3mltG1 LEU 110 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3mltG1 LEU 110 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 3mltG1 GLY 111 H 0.25 0.24 0.24 -0.55 8.43 8.61 3mltG1 GLY 111 HA2 0.03 0.14 0.59 -0.51 4.01 4.26 3mltG1 GLY 111 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 3mltG1 GLN 112 H -0.09 0.20 -0.13 -0.55 8.47 7.90 3mltG1 GLN 112 HA -0.12 0.07 0.20 -0.75 4.36 3.76 3mltG1 GLN 112 HB2 -0.25 0.05 0.15 -0.04 2.15 2.06 3mltG1 GLN 112 HB3 -0.25 0.12 0.18 -0.04 2.02 2.04 3mltG1 GLN 112 HG2 -1.36 -0.19 -0.16 -0.04 2.40 0.64 3mltG1 GLN 112 HG3 -1.16 0.10 -0.21 -0.04 2.39 1.08 3mltG1 GLN 112 HE21 -0.14 0.01 -0.17 -0.04 6.97 6.63 3mltG1 GLN 112 HE22 -0.23 0.04 -0.07 -0.04 7.69 7.38 3mltG1 PRO 113 HA 0.06 0.10 0.61 -0.51 4.44 4.70 3mltG1 PRO 113 HB2 0.03 0.09 -0.06 -0.04 2.28 2.30 3mltG1 PRO 113 HB3 0.01 0.00 0.04 -0.04 2.02 2.04 3mltG1 PRO 113 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.01 3mltG1 PRO 113 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 3mltG1 PRO 113 HD2 -0.10 0.10 0.16 -0.04 3.68 3.80 3mltG1 PRO 113 HD3 -0.05 0.11 0.12 -0.04 3.65 3.78 3mltG1 LYS 114 H 0.12 0.06 0.12 -0.55 8.42 8.17 3mltG1 LYS 114 HA 0.32 0.25 0.40 -0.75 4.32 4.54 3mltG1 LYS 114 HB2 0.14 -0.03 0.15 -0.04 1.87 2.09 3mltG1 LYS 114 HB3 0.11 -0.08 0.20 -0.04 1.79 1.97 3mltG1 LYS 114 HG2 0.13 -0.07 -0.08 -0.04 1.46 1.41 3mltG1 LYS 114 HG3 0.26 0.17 -0.10 -0.04 1.46 1.75 3mltG1 LYS 114 HD2 0.06 0.03 -0.03 -0.04 1.69 1.72 3mltG1 LYS 114 HD3 0.05 -0.04 0.04 -0.04 1.68 1.69 3mltG1 LYS 114 HE2 0.05 -0.05 0.03 -0.04 2.99 2.99 3mltG1 LYS 114 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 3mltG1 ALA 115 H 0.26 0.24 0.36 -0.55 8.40 8.72 3mltG1 ALA 115 HA 0.07 0.06 0.92 -0.75 4.34 4.64 3mltG1 ALA 115 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 3mltG1 ALA 116 H 0.03 0.08 0.15 -0.55 8.40 8.11 3mltG1 ALA 116 HA -0.20 0.09 0.52 -0.75 4.34 4.00 3mltG1 ALA 116 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3mltG1 PRO 117 HA 0.09 0.35 0.21 -0.51 4.44 4.58 3mltG1 PRO 117 HB2 -0.12 -0.01 -0.19 -0.04 2.28 1.92 3mltG1 PRO 117 HB3 -0.29 -0.02 -0.12 -0.04 2.02 1.55 3mltG1 PRO 117 HG2 -0.14 -0.00 -0.04 -0.04 2.03 1.81 3mltG1 PRO 117 HG3 -0.30 0.00 -0.10 -0.04 2.03 1.59 3mltG1 PRO 117 HD2 -0.09 0.07 0.13 -0.04 3.68 3.74 3mltG1 PRO 117 HD3 -0.38 0.11 0.17 -0.04 3.65 3.52 3mltG1 SER 118 H 0.04 0.47 0.29 -0.55 8.46 8.71 3mltG1 SER 118 HA -0.02 0.17 0.90 -0.75 4.49 4.78 3mltG1 SER 118 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 3mltG1 SER 118 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 3mltG1 VAL 119 H -0.05 0.23 0.13 -0.55 8.24 8.00 3mltG1 VAL 119 HA -0.05 0.35 0.99 -0.75 4.13 4.67 3mltG1 VAL 119 HB -0.09 -0.03 -0.04 -0.04 2.12 1.92 3mltG1 VAL 119 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.53 3mltG1 VAL 119 HG23 -0.11 0.03 -0.27 -0.04 0.95 0.56 3mltG1 THR 120 H -0.05 0.63 0.33 -0.55 8.28 8.63 3mltG1 THR 120 HA -0.15 0.17 0.86 -0.75 4.39 4.51 3mltG1 THR 120 HB -0.09 -0.04 0.12 -0.04 4.32 4.28 3mltG1 THR 120 HG23 -0.60 -0.00 -0.18 -0.04 1.22 0.40 3mltG1 LEU 121 H -0.17 0.21 0.10 -0.55 8.37 7.95 3mltG1 LEU 121 HA -0.02 0.29 1.04 -0.75 4.35 4.90 3mltG1 LEU 121 HB2 -0.07 -0.05 -0.09 -0.04 1.64 1.39 3mltG1 LEU 121 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 3mltG1 LEU 121 HG 0.12 -0.00 -0.43 -0.04 1.64 1.29 3mltG1 LEU 121 HD13 0.27 -0.00 -0.22 -0.04 0.93 0.94 3mltG1 LEU 121 HD23 0.11 -0.03 -0.30 -0.04 0.89 0.63 3mltG1 PHE 122 H 0.17 0.68 0.31 -0.55 8.34 8.95 3mltG1 PHE 122 HA 0.02 0.19 0.94 -0.75 4.62 5.01 3mltG1 PHE 122 HB2 -0.01 -0.03 0.22 -0.04 3.15 3.29 3mltG1 PHE 122 HB3 -0.02 0.11 0.01 -0.04 3.06 3.11 3mltG1 PHE 122 HD2 0.00 0.05 0.00 -0.04 7.28 7.29 3mltG1 PHE 122 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3mltG1 PHE 122 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 3mltG1 PRO 123 HA -0.25 0.06 0.41 -0.51 4.44 4.15 3mltG1 PRO 123 HB2 -0.04 0.15 -0.03 -0.04 2.28 2.31 3mltG1 PRO 123 HB3 0.16 -0.00 0.00 -0.04 2.02 2.13 3mltG1 PRO 123 HG2 0.10 -0.00 -0.09 -0.04 2.03 2.00 3mltG1 PRO 123 HG3 0.14 0.04 0.03 -0.04 2.03 2.21 3mltG1 PRO 123 HD2 0.27 0.05 0.23 -0.04 3.68 4.20 3mltG1 PRO 123 HD3 0.11 0.21 0.14 -0.04 3.65 4.06 3mltG1 PRO 124 HA -0.22 0.09 0.66 -0.51 4.44 4.46 3mltG1 PRO 124 HB2 -0.38 0.07 -0.02 -0.04 2.28 1.92 3mltG1 PRO 124 HB3 -0.32 -0.11 0.13 -0.04 2.02 1.67 3mltG1 PRO 124 HG2 -1.56 0.04 -0.01 -0.04 2.03 0.46 3mltG1 PRO 124 HG3 -0.75 -0.03 -0.13 -0.04 2.03 1.08 3mltG1 PRO 124 HD2 -1.72 0.08 0.11 -0.04 3.68 2.10 3mltG1 PRO 124 HD3 -1.20 0.11 0.04 -0.04 3.65 2.57 3mltG1 SER 125 H -0.10 0.08 0.17 -0.55 8.46 8.07 3mltG1 SER 125 HA -0.02 0.19 0.62 -0.75 4.49 4.53 3mltG1 SER 125 HB2 -0.03 -0.03 0.17 -0.04 3.95 4.02 3mltG1 SER 125 HB3 -0.06 0.15 0.14 -0.04 3.93 4.12 3mltG1 SER 126 H 0.01 0.19 0.15 -0.55 8.46 8.25 3mltG1 SER 126 HA 0.03 0.14 0.43 -0.75 4.49 4.33 3mltG1 SER 126 HB2 0.01 -0.06 0.14 -0.04 3.95 3.99 3mltG1 SER 126 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 3mltG1 GLU 127 H -0.01 0.10 -0.07 -0.55 8.60 8.07 3mltG1 GLU 127 HA -0.01 0.10 0.27 -0.75 4.29 3.90 3mltG1 GLU 127 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.02 3mltG1 GLU 127 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.95 3mltG1 GLU 127 HG2 -0.02 0.06 0.01 -0.04 2.34 2.36 3mltG1 GLU 127 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3mltG1 GLU 128 H -0.04 0.04 -0.26 -0.55 8.60 7.80 3mltG1 GLU 128 HA -0.04 0.08 0.40 -0.75 4.29 3.98 3mltG1 GLU 128 HB2 -0.06 -0.03 0.05 -0.04 2.09 2.00 3mltG1 GLU 128 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 3mltG1 GLU 128 HG2 -0.07 0.07 -0.44 -0.04 2.34 1.86 3mltG1 GLU 128 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.21 3mltG1 LEU 129 H -0.03 0.36 -0.30 -0.55 8.37 7.86 3mltG1 LEU 129 HA -0.01 0.21 0.61 -0.75 4.35 4.41 3mltG1 LEU 129 HB2 0.02 0.12 0.19 -0.04 1.64 1.94 3mltG1 LEU 129 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 3mltG1 LEU 129 HG -0.08 0.00 -0.00 -0.04 1.64 1.51 3mltG1 LEU 129 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 3mltG1 LEU 129 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 3mltG1 GLN 130 H 0.00 0.43 -0.07 -0.55 8.47 8.28 3mltG1 GLN 130 HA 0.01 0.02 0.46 -0.75 4.36 4.10 3mltG1 GLN 130 HB2 -0.00 0.15 0.11 -0.04 2.15 2.37 3mltG1 GLN 130 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 3mltG1 GLN 130 HG2 0.01 -0.02 0.00 -0.04 2.40 2.36 3mltG1 GLN 130 HG3 0.00 0.07 -0.20 -0.04 2.39 2.22 3mltG1 GLN 130 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.91 3mltG1 GLN 130 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3mltG1 ALA 131 H -0.01 0.30 -0.44 -0.55 8.40 7.70 3mltG1 ALA 131 HA -0.01 0.09 0.60 -0.75 4.34 4.27 3mltG1 ALA 131 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3mltG1 ASN 132 H 0.00 0.48 -0.44 -0.55 8.53 8.03 3mltG1 ASN 132 HA 0.01 0.00 0.36 -0.75 4.76 4.38 3mltG1 ASN 132 HB2 0.00 0.01 -0.22 -0.04 2.88 2.63 3mltG1 ASN 132 HB3 -0.00 0.07 0.34 -0.04 2.79 3.15 3mltG1 ASN 132 HD21 0.01 -0.07 0.06 -0.04 7.03 6.99 3mltG1 ASN 132 HD22 0.00 0.03 0.09 -0.04 7.74 7.83 3mltG1 LYS 133 H -0.02 0.44 0.11 -0.55 8.42 8.40 3mltG1 LYS 133 HA -0.04 0.14 0.70 -0.75 4.32 4.37 3mltG1 LYS 133 HB2 -0.05 0.00 -0.03 -0.04 1.87 1.75 3mltG1 LYS 133 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 3mltG1 LYS 133 HG2 -0.03 0.16 -0.67 -0.04 1.46 0.88 3mltG1 LYS 133 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.21 3mltG1 LYS 133 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 3mltG1 LYS 133 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 3mltG1 LYS 133 HE2 -0.05 -0.07 0.08 -0.04 2.99 2.91 3mltG1 LYS 133 HE3 -0.03 0.16 0.23 -0.04 2.99 3.31 3mltG1 ALA 134 H -0.09 0.35 0.14 -0.55 8.40 8.25 3mltG1 ALA 134 HA -0.18 0.01 0.38 -0.75 4.34 3.79 3mltG1 ALA 134 HB3 -0.21 0.03 -0.19 -0.04 1.41 1.00 3mltG1 THR 135 H -0.20 0.16 0.08 -0.55 8.28 7.78 3mltG1 THR 135 HA -0.18 0.39 0.95 -0.75 4.39 4.79 3mltG1 THR 135 HB -0.05 -0.06 0.04 -0.04 4.32 4.20 3mltG1 THR 135 HG23 0.06 0.02 -0.19 -0.04 1.22 1.07 3mltG1 LEU 136 H -0.32 0.54 0.24 -0.55 8.37 8.28 3mltG1 LEU 136 HA -0.12 0.31 0.91 -0.75 4.35 4.69 3mltG1 LEU 136 HB2 -0.40 -0.07 0.04 -0.04 1.64 1.17 3mltG1 LEU 136 HB3 0.12 0.05 -0.05 -0.04 1.64 1.72 3mltG1 LEU 136 HG -0.45 -0.06 -0.13 -0.04 1.64 0.96 3mltG1 LEU 136 HD13 -0.27 -0.00 -0.13 -0.04 0.93 0.49 3mltG1 LEU 136 HD23 -0.35 -0.00 -0.09 -0.04 0.89 0.41 3mltG1 VAL 137 H 0.11 0.59 0.23 -0.55 8.24 8.62 3mltG1 VAL 137 HA -0.11 0.19 0.87 -0.75 4.13 4.32 3mltG1 VAL 137 HB 0.19 -0.04 0.18 -0.04 2.12 2.42 3mltG1 VAL 137 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 3mltG1 VAL 137 HG23 0.11 0.03 -0.16 -0.04 0.95 0.88 3mltG1 CYS 138 H 0.09 0.82 0.35 -0.55 8.50 9.21 3mltG1 CYS 138 HA 0.03 0.23 0.99 -0.75 4.58 5.07 3mltG1 CYS 138 HB2 -0.01 -0.03 -0.07 -0.04 2.97 2.83 3mltG1 CYS 138 HB3 0.07 -0.05 0.15 -0.04 2.97 3.10 3mltG1 LEU 139 H -0.01 0.69 0.32 -0.55 8.37 8.83 3mltG1 LEU 139 HA 0.01 0.16 1.06 -0.75 4.35 4.82 3mltG1 LEU 139 HB2 0.07 -0.02 0.18 -0.04 1.64 1.84 3mltG1 LEU 139 HB3 0.07 0.00 -0.00 -0.04 1.64 1.67 3mltG1 LEU 139 HG 0.11 -0.00 -0.32 -0.04 1.64 1.39 3mltG1 LEU 139 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.08 3mltG1 LEU 139 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 3mltG1 ILE 140 H 0.06 0.67 0.38 -0.55 8.25 8.82 3mltG1 ILE 140 HA 0.01 0.28 1.01 -0.75 4.18 4.73 3mltG1 ILE 140 HB 0.05 -0.04 0.04 -0.04 1.89 1.89 3mltG1 ILE 140 HG12 -0.12 0.02 -0.35 -0.04 1.49 1.00 3mltG1 ILE 140 HG13 -0.04 -0.08 -0.45 -0.04 1.21 0.59 3mltG1 ILE 140 HG23 -0.24 0.00 -0.24 -0.04 0.93 0.41 3mltG1 ILE 140 HD13 -0.12 -0.01 -0.30 -0.04 0.88 0.41 3mltG1 SER 141 H 0.11 0.70 0.35 -0.55 8.46 9.08 3mltG1 SER 141 HA 0.22 0.24 1.29 -0.75 4.49 5.48 3mltG1 SER 141 HB2 0.06 -0.08 0.05 -0.04 3.95 3.93 3mltG1 SER 141 HB3 0.08 -0.03 -0.31 -0.04 3.93 3.63 3mltG1 ASP 142 H 0.01 0.16 0.18 -0.55 8.40 8.20 3mltG1 ASP 142 HA -0.01 -0.09 0.32 -0.75 4.63 4.10 3mltG1 ASP 142 HB2 0.05 0.12 -0.08 -0.04 2.71 2.76 3mltG1 ASP 142 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 3mltG1 PHE 143 H -0.30 0.28 0.02 -0.55 8.34 7.79 3mltG1 PHE 143 HA -0.08 0.47 0.88 -0.75 4.62 5.14 3mltG1 PHE 143 HB2 -0.60 0.10 0.00 -0.04 3.15 2.61 3mltG1 PHE 143 HB3 -0.23 -0.04 -0.23 -0.04 3.06 2.52 3mltG1 PHE 143 HD2 0.01 0.13 -0.34 -0.04 7.28 7.04 3mltG1 PHE 143 HE2 0.01 0.00 -0.35 -0.04 7.38 7.00 3mltG1 PHE 143 HZ 0.06 0.02 -0.45 -0.04 7.32 6.91 3mltG1 TYR 144 H 0.16 0.88 0.34 -0.55 8.29 9.12 3mltG1 TYR 144 HA 0.17 -0.04 0.28 -0.75 4.56 4.22 3mltG1 TYR 144 HB2 0.09 0.02 -0.10 -0.04 3.06 3.03 3mltG1 TYR 144 HB3 0.10 -0.00 0.05 -0.04 2.98 3.08 3mltG1 TYR 144 HD2 0.17 0.04 -0.29 -0.04 7.15 7.03 3mltG1 TYR 144 HE2 0.13 0.03 -0.02 -0.04 6.85 6.95 3mltG1 PRO 145 HA -1.47 0.10 0.28 -0.51 4.44 2.84 3mltG1 PRO 145 HB2 -0.34 0.02 -0.05 -0.04 2.28 1.86 3mltG1 PRO 145 HB3 -0.62 0.04 0.04 -0.04 2.02 1.43 3mltG1 PRO 145 HG2 -0.20 0.03 -0.02 -0.04 2.03 1.81 3mltG1 PRO 145 HG3 -0.14 0.03 0.02 -0.04 2.03 1.90 3mltG1 PRO 145 HD2 0.00 0.12 0.33 -0.04 3.68 4.10 3mltG1 PRO 145 HD3 0.08 0.08 0.11 -0.04 3.65 3.88 3mltG1 GLY 146 H -0.61 0.15 -0.01 -0.55 8.43 7.41 3mltG1 GLY 146 HA2 -0.40 0.11 0.13 -0.51 4.01 3.34 3mltG1 GLY 146 HA3 -1.48 0.03 0.25 -0.51 4.01 2.30 3mltG1 ALA 147 H 0.16 0.53 -0.03 -0.55 8.40 8.51 3mltG1 ALA 147 HA 0.02 0.12 0.64 -0.75 4.34 4.37 3mltG1 ALA 147 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.19 3mltG1 VAL 148 H 0.00 0.29 0.16 -0.55 8.24 8.14 3mltG1 VAL 148 HA -0.07 0.25 0.85 -0.75 4.13 4.40 3mltG1 VAL 148 HB -0.20 0.06 -0.09 -0.04 2.12 1.85 3mltG1 VAL 148 HG13 -0.64 -0.01 -0.23 -0.04 0.97 0.05 3mltG1 VAL 148 HG23 -0.16 -0.03 -0.21 -0.04 0.95 0.51 3mltG1 THR 149 H -0.07 0.47 0.29 -0.55 8.28 8.42 3mltG1 THR 149 HA -0.03 0.20 0.88 -0.75 4.39 4.69 3mltG1 THR 149 HB -0.02 0.05 0.03 -0.04 4.32 4.33 3mltG1 THR 149 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 3mltG1 VAL 150 H -0.01 0.22 0.15 -0.55 8.24 8.04 3mltG1 VAL 150 HA -0.13 0.37 1.11 -0.75 4.13 4.73 3mltG1 VAL 150 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 3mltG1 VAL 150 HG13 -0.19 -0.01 -0.21 -0.04 0.97 0.51 3mltG1 VAL 150 HG23 -0.09 -0.01 -0.35 -0.04 0.95 0.46 3mltG1 ALA 151 H -0.22 0.58 0.27 -0.55 8.40 8.48 3mltG1 ALA 151 HA 0.07 0.12 0.78 -0.75 4.34 4.55 3mltG1 ALA 151 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 3mltG1 TRP 152 H 0.29 0.27 0.20 -0.55 7.97 8.18 3mltG1 TRP 152 HA 0.04 0.32 1.06 -0.75 4.62 5.28 3mltG1 TRP 152 HB2 0.04 0.16 0.12 -0.04 3.23 3.50 3mltG1 TRP 152 HB3 0.08 0.00 -0.04 -0.04 3.23 3.23 3mltG1 TRP 152 HD1 0.01 0.02 -0.18 -0.04 7.22 7.04 3mltG1 TRP 152 HE1 -0.01 -0.04 -0.28 -0.04 10.20 9.83 3mltG1 TRP 152 HE3 0.10 0.09 -0.19 -0.04 7.59 7.54 3mltG1 TRP 152 HZ2 -0.07 0.10 -0.30 -0.04 7.44 7.12 3mltG1 TRP 152 HZ3 0.03 -0.02 -0.29 -0.04 7.13 6.81 3mltG1 TRP 152 HH2 -0.05 -0.04 -0.40 -0.04 7.19 6.66 3mltG1 LYS 153 H 0.24 0.65 0.26 -0.55 8.42 9.02 3mltG1 LYS 153 HA 0.10 0.13 0.62 -0.75 4.32 4.42 3mltG1 LYS 153 HB2 0.05 -0.03 -0.08 -0.04 1.87 1.77 3mltG1 LYS 153 HB3 0.02 -0.01 -0.54 -0.04 1.79 1.21 3mltG1 LYS 153 HG2 0.03 0.04 -0.37 -0.04 1.46 1.12 3mltG1 LYS 153 HG3 0.03 -0.05 -0.48 -0.04 1.46 0.92 3mltG1 LYS 153 HD2 -0.00 -0.00 -0.18 -0.04 1.69 1.47 3mltG1 LYS 153 HD3 0.00 0.06 -0.16 -0.04 1.68 1.54 3mltG1 LYS 153 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.82 3mltG1 LYS 153 HE3 -0.01 0.00 -0.17 -0.04 2.99 2.77 3mltG1 ALA 154 H 0.02 0.63 -0.02 -0.55 8.40 8.49 3mltG1 ALA 154 HA -0.60 0.09 0.77 -0.75 4.34 3.83 3mltG1 ALA 154 HB3 -0.30 0.03 0.11 -0.04 1.41 1.20 3mltG1 ASP 155 H -0.46 0.42 0.17 -0.55 8.40 7.99 3mltG1 ASP 155 HA -0.10 0.21 0.44 -0.75 4.63 4.43 3mltG1 ASP 155 HB2 0.04 0.10 0.23 -0.04 2.71 3.03 3mltG1 ASP 155 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 3mltG1 SER 156 H -0.02 0.18 0.21 -0.55 8.46 8.28 3mltG1 SER 156 HA -0.01 0.13 0.31 -0.75 4.49 4.18 3mltG1 SER 156 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 3mltG1 SER 156 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 3mltG1 SER 157 H -0.01 0.47 0.15 -0.55 8.46 8.52 3mltG1 SER 157 HA 0.02 0.21 0.90 -0.75 4.49 4.86 3mltG1 SER 157 HB2 0.02 0.03 0.22 -0.04 3.95 4.18 3mltG1 SER 157 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 3mltG1 PRO 158 HA 0.07 0.19 0.49 -0.51 4.44 4.68 3mltG1 PRO 158 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 3mltG1 PRO 158 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 3mltG1 PRO 158 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 3mltG1 PRO 158 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 3mltG1 PRO 158 HD2 0.02 0.06 0.29 -0.04 3.68 4.01 3mltG1 PRO 158 HD3 0.02 0.28 0.13 -0.04 3.65 4.04 3mltG1 VAL 159 H 0.13 0.72 0.30 -0.55 8.24 8.84 3mltG1 VAL 159 HA 0.06 0.09 0.85 -0.75 4.13 4.37 3mltG1 VAL 159 HB 0.07 0.06 0.05 -0.04 2.12 2.26 3mltG1 VAL 159 HG13 0.22 -0.04 -0.27 -0.04 0.97 0.83 3mltG1 VAL 159 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 3mltG1 LYS 160 H 0.05 0.05 0.15 -0.55 8.42 8.12 3mltG1 LYS 160 HA 0.08 0.23 0.95 -0.75 4.32 4.82 3mltG1 LYS 160 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 3mltG1 LYS 160 HB3 0.04 0.02 0.08 -0.04 1.79 1.90 3mltG1 LYS 160 HG2 0.06 -0.08 -0.42 -0.04 1.46 0.98 3mltG1 LYS 160 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 3mltG1 LYS 160 HD2 0.07 0.03 0.05 -0.04 1.69 1.80 3mltG1 LYS 160 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 3mltG1 LYS 160 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 3mltG1 LYS 160 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 3mltG1 ALA 161 H 0.02 -0.02 0.13 -0.55 8.40 7.99 3mltG1 ALA 161 HA -0.00 0.10 0.56 -0.75 4.34 4.24 3mltG1 ALA 161 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3mltG1 GLY 162 H -0.02 0.12 0.22 -0.55 8.43 8.20 3mltG1 GLY 162 HA2 -0.05 0.02 0.34 -0.51 4.01 3.81 3mltG1 GLY 162 HA3 -0.08 0.11 0.56 -0.51 4.01 4.09 3mltG1 VAL 163 H -0.03 0.18 -0.02 -0.55 8.24 7.83 3mltG1 VAL 163 HA -0.13 0.36 1.03 -0.75 4.13 4.64 3mltG1 VAL 163 HB 0.04 0.07 0.12 -0.04 2.12 2.32 3mltG1 VAL 163 HG13 0.19 -0.02 -0.17 -0.04 0.97 0.93 3mltG1 VAL 163 HG23 -0.08 0.00 -0.31 -0.04 0.95 0.53 3mltG1 GLU 164 H 0.06 0.71 0.29 -0.55 8.60 9.11 3mltG1 GLU 164 HA 0.07 0.12 0.78 -0.75 4.29 4.50 3mltG1 GLU 164 HB2 0.01 -0.02 -0.16 -0.04 2.09 1.88 3mltG1 GLU 164 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 3mltG1 GLU 164 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.21 3mltG1 GLU 164 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 3mltG1 THR 165 H 0.10 0.25 0.15 -0.55 8.28 8.22 3mltG1 THR 165 HA 0.17 0.25 1.12 -0.75 4.39 5.18 3mltG1 THR 165 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 3mltG1 THR 165 HG23 0.08 0.06 -0.11 -0.04 1.22 1.22 3mltG1 THR 166 H 0.14 0.50 0.33 -0.55 8.28 8.70 3mltG1 THR 166 HA 0.09 0.06 0.70 -0.75 4.39 4.50 3mltG1 THR 166 HB 0.10 0.17 0.15 -0.04 4.32 4.70 3mltG1 THR 166 HG23 0.15 -0.00 0.02 -0.04 1.22 1.34 3mltG1 THR 167 H 0.07 0.07 0.22 -0.55 8.28 8.09 3mltG1 THR 167 HA 0.08 0.14 0.76 -0.75 4.39 4.61 3mltG1 THR 167 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 3mltG1 THR 167 HG23 0.05 0.01 0.06 -0.04 1.22 1.31 3mltG1 PRO 168 HA 0.19 0.27 0.50 -0.51 4.44 4.88 3mltG1 PRO 168 HB2 0.20 -0.03 -0.11 -0.04 2.28 2.30 3mltG1 PRO 168 HB3 0.46 -0.00 -0.16 -0.04 2.02 2.28 3mltG1 PRO 168 HG2 0.15 0.10 -0.31 -0.04 2.03 1.94 3mltG1 PRO 168 HG3 0.23 -0.01 -0.08 -0.04 2.03 2.13 3mltG1 PRO 168 HD2 0.07 0.14 0.17 -0.04 3.68 4.01 3mltG1 PRO 168 HD3 0.08 0.06 0.25 -0.04 3.65 4.00 3mltG1 SER 169 H 0.19 0.35 0.39 -0.55 8.46 8.83 3mltG1 SER 169 HA 0.17 0.13 0.76 -0.75 4.49 4.79 3mltG1 SER 169 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 3mltG1 SER 169 HB3 0.08 0.11 -0.21 -0.04 3.93 3.86 3mltG1 LYS 170 H -0.13 0.14 0.16 -0.55 8.42 8.04 3mltG1 LYS 170 HA -0.70 0.19 0.44 -0.75 4.32 3.49 3mltG1 LYS 170 HB2 -0.17 -0.04 0.12 -0.04 1.87 1.75 3mltG1 LYS 170 HB3 -0.28 0.08 0.06 -0.04 1.79 1.61 3mltG1 LYS 170 HG2 -0.77 0.01 -0.03 -0.04 1.46 0.63 3mltG1 LYS 170 HG3 -0.17 -0.04 0.09 -0.04 1.46 1.30 3mltG1 LYS 170 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 3mltG1 LYS 170 HD3 -0.14 0.03 0.03 -0.04 1.68 1.56 3mltG1 LYS 170 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3mltG1 LYS 170 HE3 0.06 -0.01 0.02 -0.04 2.99 3.03 3mltG1 GLN 171 H -0.24 0.73 0.26 -0.55 8.47 8.67 3mltG1 GLN 171 HA -0.07 0.14 0.62 -0.75 4.36 4.30 3mltG1 GLN 171 HB2 -0.10 0.02 -0.07 -0.04 2.15 1.96 3mltG1 GLN 171 HB3 -0.06 -0.22 0.13 -0.04 2.02 1.83 3mltG1 GLN 171 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 3mltG1 GLN 171 HG3 -0.07 0.09 -0.15 -0.04 2.39 2.22 3mltG1 GLN 171 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 3mltG1 GLN 171 HE22 -0.05 -0.09 -0.07 -0.04 7.69 7.44 3mltG1 SER 172 H -0.04 0.13 0.12 -0.55 8.46 8.12 3mltG1 SER 172 HA -0.04 0.16 0.49 -0.75 4.49 4.34 3mltG1 SER 172 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 3mltG1 SER 172 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 3mltG1 ASN 173 H -0.05 0.02 -0.13 -0.55 8.53 7.83 3mltG1 ASN 173 HA -0.04 0.18 0.32 -0.75 4.76 4.47 3mltG1 ASN 173 HB2 -0.03 0.08 0.15 -0.04 2.88 3.04 3mltG1 ASN 173 HB3 -0.03 0.00 0.06 -0.04 2.79 2.78 3mltG1 ASN 173 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 3mltG1 ASN 173 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 3mltG1 ASN 174 H -0.09 0.32 -0.96 -0.55 8.53 7.25 3mltG1 ASN 174 HA -0.14 0.08 0.26 -0.75 4.76 4.20 3mltG1 ASN 174 HB2 -0.07 0.13 -0.28 -0.04 2.88 2.62 3mltG1 ASN 174 HB3 -0.06 -0.03 0.11 -0.04 2.79 2.77 3mltG1 ASN 174 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.96 3mltG1 ASN 174 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.68 3mltG1 LYS 175 H -0.08 -0.03 -0.80 -0.55 8.42 6.96 3mltG1 LYS 175 HA 0.09 0.23 0.68 -0.75 4.32 4.57 3mltG1 LYS 175 HB2 -0.04 -0.13 -0.03 -0.04 1.87 1.63 3mltG1 LYS 175 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.68 3mltG1 LYS 175 HG2 0.03 0.07 -0.12 -0.04 1.46 1.40 3mltG1 LYS 175 HG3 -0.03 0.09 -0.08 -0.04 1.46 1.40 3mltG1 LYS 175 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 3mltG1 LYS 175 HD3 0.03 0.13 -0.22 -0.04 1.68 1.58 3mltG1 LYS 175 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 3mltG1 LYS 175 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3mltG1 TYR 176 H -0.17 0.39 0.22 -0.55 8.29 8.19 3mltG1 TYR 176 HA -0.24 0.31 0.99 -0.75 4.56 4.87 3mltG1 TYR 176 HB2 -0.95 0.18 -0.05 -0.04 3.06 2.20 3mltG1 TYR 176 HB3 -0.79 -0.01 -0.09 -0.04 2.98 2.04 3mltG1 TYR 176 HD2 -0.05 0.03 -0.22 -0.04 7.15 6.87 3mltG1 TYR 176 HE2 0.07 0.04 -0.09 -0.04 6.85 6.83 3mltG1 ALA 177 H -0.05 0.54 0.39 -0.55 8.40 8.73 3mltG1 ALA 177 HA 0.20 0.29 0.98 -0.75 4.34 5.06 3mltG1 ALA 177 HB3 0.04 -0.03 -0.00 -0.04 1.41 1.39 3mltG1 ALA 178 H 0.26 0.73 0.39 -0.55 8.40 9.24 3mltG1 ALA 178 HA 0.17 0.13 0.60 -0.75 4.34 4.49 3mltG1 ALA 178 HB3 0.23 0.04 -0.20 -0.04 1.41 1.44 3mltG1 SER 179 H 0.12 0.18 0.21 -0.55 8.46 8.42 3mltG1 SER 179 HA 0.01 0.27 1.10 -0.75 4.49 5.12 3mltG1 SER 179 HB2 -0.12 0.03 -0.02 -0.04 3.95 3.80 3mltG1 SER 179 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 3mltG1 SER 180 H -0.07 0.80 0.39 -0.55 8.46 9.03 3mltG1 SER 180 HA 0.17 0.25 0.92 -0.75 4.49 5.08 3mltG1 SER 180 HB2 0.12 -0.01 -0.14 -0.04 3.95 3.87 3mltG1 SER 180 HB3 0.38 -0.06 -0.02 -0.04 3.93 4.18 3mltG1 TYR 181 H 0.26 0.77 0.36 -0.55 8.29 9.12 3mltG1 TYR 181 HA 0.01 0.29 1.10 -0.75 4.56 5.21 3mltG1 TYR 181 HB2 -0.02 0.00 0.15 -0.04 3.06 3.15 3mltG1 TYR 181 HB3 -0.08 -0.01 -0.03 -0.04 2.98 2.83 3mltG1 TYR 181 HD2 0.01 0.08 -0.12 -0.04 7.15 7.08 3mltG1 TYR 181 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.70 3mltG1 LEU 182 H -0.41 0.58 0.29 -0.55 8.37 8.28 3mltG1 LEU 182 HA -0.51 0.40 1.06 -0.75 4.35 4.55 3mltG1 LEU 182 HB2 -2.53 -0.01 -0.10 -0.04 1.64 -1.05 3mltG1 LEU 182 HB3 -1.46 -0.08 0.09 -0.04 1.64 0.14 3mltG1 LEU 182 HG -0.54 -0.07 -0.37 -0.04 1.64 0.62 3mltG1 LEU 182 HD13 -0.38 0.03 -0.12 -0.04 0.93 0.41 3mltG1 LEU 182 HD23 -0.36 -0.03 -0.16 -0.04 0.89 0.30 3mltG1 SER 183 H -0.22 0.79 0.32 -0.55 8.46 8.80 3mltG1 SER 183 HA -0.17 0.19 0.96 -0.75 4.49 4.72 3mltG1 SER 183 HB2 -0.10 -0.03 0.26 -0.04 3.95 4.04 3mltG1 SER 183 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.80 3mltG1 LEU 184 H -0.16 0.62 0.33 -0.55 8.37 8.62 3mltG1 LEU 184 HA -0.06 0.15 0.85 -0.75 4.35 4.53 3mltG1 LEU 184 HB2 -0.14 -0.01 -0.12 -0.04 1.64 1.33 3mltG1 LEU 184 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 3mltG1 LEU 184 HG -0.35 0.02 -0.43 -0.04 1.64 0.84 3mltG1 LEU 184 HD13 -0.58 -0.01 -0.17 -0.04 0.93 0.13 3mltG1 LEU 184 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.68 3mltG1 THR 185 H 0.03 0.09 0.14 -0.55 8.28 7.99 3mltG1 THR 185 HA 0.01 0.31 0.74 -0.75 4.39 4.69 3mltG1 THR 185 HB 0.04 0.12 0.14 -0.04 4.32 4.58 3mltG1 THR 185 HG23 0.02 0.05 0.05 -0.04 1.22 1.29 3mltG1 PRO 186 HA 0.20 0.12 0.40 -0.51 4.44 4.65 3mltG1 PRO 186 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 3mltG1 PRO 186 HB3 0.11 0.09 0.08 -0.04 2.02 2.26 3mltG1 PRO 186 HG2 0.03 0.05 -0.01 -0.04 2.03 2.05 3mltG1 PRO 186 HG3 0.02 0.21 -0.24 -0.04 2.03 1.97 3mltG1 PRO 186 HD2 0.04 0.08 0.12 -0.04 3.68 3.88 3mltG1 PRO 186 HD3 0.01 0.26 -0.04 -0.04 3.65 3.84 3mltG1 GLU 187 H 0.09 0.06 -0.37 -0.55 8.60 7.83 3mltG1 GLU 187 HA 0.08 0.00 0.37 -0.75 4.29 3.99 3mltG1 GLU 187 HB2 0.06 -0.06 0.02 -0.04 2.09 2.07 3mltG1 GLU 187 HB3 0.05 0.00 -0.03 -0.04 1.99 1.97 3mltG1 GLU 187 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 3mltG1 GLU 187 HG3 0.05 0.00 -0.04 -0.04 2.34 2.31 3mltG1 GLN 188 H 0.13 0.03 -0.14 -0.55 8.47 7.95 3mltG1 GLN 188 HA 0.22 0.07 0.44 -0.75 4.36 4.33 3mltG1 GLN 188 HB2 0.15 0.03 0.19 -0.04 2.15 2.48 3mltG1 GLN 188 HB3 0.26 0.09 -0.06 -0.04 2.02 2.27 3mltG1 GLN 188 HG2 0.19 0.06 0.06 -0.04 2.40 2.67 3mltG1 GLN 188 HG3 0.11 -0.06 0.08 -0.04 2.39 2.48 3mltG1 GLN 188 HE21 0.06 0.06 0.04 -0.04 6.97 7.08 3mltG1 GLN 188 HE22 0.12 0.01 0.03 -0.04 7.69 7.81 3mltG1 TRP 189 H 0.33 0.46 -0.24 -0.55 7.97 7.97 3mltG1 TRP 189 HA 0.14 0.03 0.33 -0.75 4.62 4.36 3mltG1 TRP 189 HB2 -0.07 -0.04 -0.03 -0.04 3.23 3.05 3mltG1 TRP 189 HB3 0.01 0.06 0.09 -0.04 3.23 3.35 3mltG1 TRP 189 HD1 0.02 0.02 -0.02 -0.04 7.22 7.21 3mltG1 TRP 189 HE1 0.04 -0.08 -0.03 -0.04 10.20 10.09 3mltG1 TRP 189 HE3 -0.19 -0.03 -0.06 -0.04 7.59 7.27 3mltG1 TRP 189 HZ2 0.07 -0.00 -0.15 -0.04 7.44 7.31 3mltG1 TRP 189 HZ3 0.22 -0.02 -0.12 -0.04 7.13 7.17 3mltG1 TRP 189 HH2 0.11 -0.04 -0.45 -0.04 7.19 6.78 3mltG1 LYS 190 H 0.10 0.40 -0.16 -0.55 8.42 8.21 3mltG1 LYS 190 HA -0.46 0.01 0.28 -0.75 4.32 3.40 3mltG1 LYS 190 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 3mltG1 LYS 190 HB3 -0.08 -0.02 0.03 -0.04 1.79 1.69 3mltG1 LYS 190 HG2 0.04 -0.08 0.02 -0.04 1.46 1.39 3mltG1 LYS 190 HG3 0.14 0.36 0.15 -0.04 1.46 2.06 3mltG1 LYS 190 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 3mltG1 LYS 190 HD3 0.09 -0.04 -0.05 -0.04 1.68 1.63 3mltG1 LYS 190 HE2 0.05 -0.10 -0.04 -0.04 2.99 2.85 3mltG1 LYS 190 HE3 0.01 0.07 -0.04 -0.04 2.99 2.98 3mltG1 SER 191 H 0.03 0.22 -0.45 -0.55 8.46 7.72 3mltG1 SER 191 HA -0.08 -0.01 0.40 -0.75 4.49 4.05 3mltG1 SER 191 HB2 -0.12 -0.08 0.04 -0.04 3.95 3.75 3mltG1 SER 191 HB3 -0.01 0.04 0.10 -0.04 3.93 4.01 3mltG1 HIS 192 H 0.12 0.22 0.05 -0.55 8.41 8.26 3mltG1 HIS 192 HA -0.10 -0.04 0.41 -0.75 4.63 4.14 3mltG1 HIS 192 HB2 -0.19 0.13 0.04 -0.04 3.26 3.19 3mltG1 HIS 192 HB3 -0.32 -0.11 0.05 -0.04 3.20 2.77 3mltG1 HIS 192 HD2 -0.12 -0.01 -0.09 -0.04 6.97 6.70 3mltG1 HIS 192 HE1 0.07 -0.05 0.02 -0.04 7.75 7.75 3mltG1 LYS 193 H -0.04 0.01 0.20 -0.55 8.42 8.03 3mltG1 LYS 193 HA -0.10 0.24 0.58 -0.75 4.32 4.28 3mltG1 LYS 193 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.82 3mltG1 LYS 193 HB3 -0.05 0.00 0.08 -0.04 1.79 1.79 3mltG1 LYS 193 HG2 -0.06 0.02 0.07 -0.04 1.46 1.44 3mltG1 LYS 193 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.38 3mltG1 LYS 193 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.63 3mltG1 LYS 193 HD3 -0.06 0.12 0.03 -0.04 1.68 1.72 3mltG1 LYS 193 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.91 3mltG1 LYS 193 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 3mltG1 SER 194 H -0.10 0.04 0.04 -0.55 8.46 7.90 3mltG1 SER 194 HA 0.04 0.23 0.58 -0.75 4.49 4.59 3mltG1 SER 194 HB2 0.06 0.02 -0.09 -0.04 3.95 3.90 3mltG1 SER 194 HB3 0.00 0.10 -0.21 -0.04 3.93 3.78 3mltG1 TYR 195 H 0.39 0.75 0.36 -0.55 8.29 9.25 3mltG1 TYR 195 HA 0.15 0.19 1.08 -0.75 4.56 5.22 3mltG1 TYR 195 HB2 0.45 -0.00 0.08 -0.04 3.06 3.55 3mltG1 TYR 195 HB3 0.37 0.01 -0.03 -0.04 2.98 3.29 3mltG1 TYR 195 HD2 0.27 0.08 -0.09 -0.04 7.15 7.36 3mltG1 TYR 195 HE2 0.07 0.13 -0.06 -0.04 6.85 6.95 3mltG1 SER 196 H 0.29 0.54 0.31 -0.55 8.46 9.04 3mltG1 SER 196 HA 0.08 0.36 1.15 -0.75 4.49 5.32 3mltG1 SER 196 HB2 0.04 -0.05 0.00 -0.04 3.95 3.89 3mltG1 SER 196 HB3 -0.03 -0.00 -0.15 -0.04 3.93 3.70 3mltG1 CYS 197 H -0.21 0.58 0.26 -0.55 8.50 8.58 3mltG1 CYS 197 HA -1.05 0.18 0.86 -0.75 4.58 3.82 3mltG1 CYS 197 HB2 -1.78 -0.00 -0.06 -0.04 2.97 1.08 3mltG1 CYS 197 HB3 -0.50 -0.03 0.12 -0.04 2.97 2.51 3mltG1 GLN 198 H -0.37 0.90 0.27 -0.55 8.47 8.72 3mltG1 GLN 198 HA -0.17 0.17 0.83 -0.75 4.36 4.44 3mltG1 GLN 198 HB2 -0.10 -0.03 -0.11 -0.04 2.15 1.87 3mltG1 GLN 198 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 3mltG1 GLN 198 HG2 -0.10 -0.02 -0.50 -0.04 2.40 1.75 3mltG1 GLN 198 HG3 -0.08 -0.01 -0.26 -0.04 2.39 2.00 3mltG1 GLN 198 HE21 -0.03 0.00 -0.14 -0.04 6.97 6.76 3mltG1 GLN 198 HE22 -0.05 -0.02 -0.21 -0.04 7.69 7.37 3mltG1 VAL 199 H -0.15 0.75 0.30 -0.55 8.24 8.59 3mltG1 VAL 199 HA -0.16 0.27 0.95 -0.75 4.13 4.44 3mltG1 VAL 199 HB -0.15 0.03 0.15 -0.04 2.12 2.11 3mltG1 VAL 199 HG13 -0.22 -0.01 -0.25 -0.04 0.97 0.45 3mltG1 VAL 199 HG23 -0.21 -0.01 -0.24 -0.04 0.95 0.45 3mltG1 THR 200 H -0.10 0.64 0.25 -0.55 8.28 8.52 3mltG1 THR 200 HA -0.05 0.30 0.99 -0.75 4.39 4.88 3mltG1 THR 200 HB -0.05 -0.12 -0.09 -0.04 4.32 4.01 3mltG1 THR 200 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.83 3mltG1 HIS 201 H 0.03 0.72 0.19 -0.55 8.41 8.80 3mltG1 HIS 201 HA -0.10 0.17 0.80 -0.75 4.63 4.74 3mltG1 HIS 201 HB2 -0.14 -0.02 0.03 -0.04 3.26 3.09 3mltG1 HIS 201 HB3 -0.05 0.00 0.16 -0.04 3.20 3.27 3mltG1 HIS 201 HD2 -0.08 0.06 0.02 -0.04 6.97 6.93 3mltG1 HIS 201 HE1 0.09 0.30 -0.27 -0.04 7.75 7.83 3mltG1 GLU 202 H -0.22 0.20 -0.01 -0.55 8.60 8.02 3mltG1 GLU 202 HA -0.14 0.02 0.30 -0.75 4.29 3.71 3mltG1 GLU 202 HB2 -0.12 0.11 -0.11 -0.04 2.09 1.92 3mltG1 GLU 202 HB3 -0.12 0.00 0.11 -0.04 1.99 1.94 3mltG1 GLU 202 HG2 -0.76 -0.01 -0.04 -0.04 2.34 1.49 3mltG1 GLU 202 HG3 -0.53 0.08 -0.10 -0.04 2.34 1.75 3mltG1 GLY 203 H -0.06 0.04 -0.22 -0.55 8.43 7.64 3mltG1 GLY 203 HA2 -0.03 -0.03 0.24 -0.51 4.01 3.68 3mltG1 GLY 203 HA3 -0.03 0.09 0.38 -0.51 4.01 3.95 3mltG1 SER 204 H -0.01 0.60 -0.40 -0.55 8.46 8.11 3mltG1 SER 204 HA -0.01 0.08 0.83 -0.75 4.49 4.64 3mltG1 SER 204 HB2 0.04 0.15 0.13 -0.04 3.95 4.23 3mltG1 SER 204 HB3 0.01 0.00 -0.07 -0.04 3.93 3.83 3mltG1 THR 205 H -0.02 0.17 0.14 -0.55 8.28 8.02 3mltG1 THR 205 HA -0.05 0.36 0.94 -0.75 4.39 4.89 3mltG1 THR 205 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 3mltG1 THR 205 HG23 -0.06 -0.01 -0.34 -0.04 1.22 0.77 3mltG1 VAL 206 H -0.07 0.74 0.34 -0.55 8.24 8.69 3mltG1 VAL 206 HA -0.05 0.12 0.84 -0.75 4.13 4.28 3mltG1 VAL 206 HB -0.09 -0.01 0.15 -0.04 2.12 2.13 3mltG1 VAL 206 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 3mltG1 VAL 206 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 3mltG1 GLU 207 H -0.06 0.20 0.11 -0.55 8.60 8.31 3mltG1 GLU 207 HA -0.11 0.29 0.99 -0.75 4.29 4.71 3mltG1 GLU 207 HB2 -0.06 -0.03 -0.13 -0.04 2.09 1.82 3mltG1 GLU 207 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 3mltG1 GLU 207 HG2 -0.06 0.04 -0.28 -0.04 2.34 2.00 3mltG1 GLU 207 HG3 -0.08 -0.02 -0.23 -0.04 2.34 1.96 3mltG1 LYS 208 H -0.13 0.50 0.25 -0.55 8.42 8.48 3mltG1 LYS 208 HA -0.05 0.20 0.88 -0.75 4.32 4.60 3mltG1 LYS 208 HB2 -0.12 -0.04 0.05 -0.04 1.87 1.72 3mltG1 LYS 208 HB3 -0.06 0.02 0.01 -0.04 1.79 1.73 3mltG1 LYS 208 HG2 -0.09 -0.03 -0.22 -0.04 1.46 1.08 3mltG1 LYS 208 HG3 -0.09 -0.02 -0.12 -0.04 1.46 1.19 3mltG1 LYS 208 HD2 -0.05 -0.03 0.16 -0.04 1.69 1.73 3mltG1 LYS 208 HD3 -0.06 0.20 0.04 -0.04 1.68 1.83 3mltG1 LYS 208 HE2 -0.05 -0.03 0.08 -0.04 2.99 2.95 3mltG1 LYS 208 HE3 -0.06 -0.00 0.08 -0.04 2.99 2.96 3mltG1 THR 209 H 0.00 0.25 0.19 -0.55 8.28 8.17 3mltG1 THR 209 HA 0.08 0.35 1.10 -0.75 4.39 5.17 3mltG1 THR 209 HB 0.03 -0.03 -0.00 -0.04 4.32 4.28 3mltG1 THR 209 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 3mltG1 VAL 210 H 0.23 0.79 0.37 -0.55 8.24 9.07 3mltG1 VAL 210 HA 0.15 0.16 0.74 -0.75 4.13 4.43 3mltG1 VAL 210 HB 0.36 0.02 -0.04 -0.04 2.12 2.41 3mltG1 VAL 210 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.81 3mltG1 VAL 210 HG23 0.37 -0.02 -0.15 -0.04 0.95 1.12 3mltG1 ALA 211 H 0.18 0.19 0.13 -0.55 8.40 8.36 3mltG1 ALA 211 HA 0.00 0.21 0.96 -0.75 4.34 4.76 3mltG1 ALA 211 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 3mltG1 PRO 212 HA -0.17 -0.10 0.39 -0.51 4.44 4.05 3mltG1 PRO 212 HB2 -0.38 0.06 0.04 -0.04 2.28 1.95 3mltG1 PRO 212 HB3 -0.86 -0.10 -0.04 -0.04 2.02 0.97 3mltG1 PRO 212 HG2 -0.59 0.46 0.04 -0.04 2.03 1.90 3mltG1 PRO 212 HG3 -2.09 0.01 -0.07 -0.04 2.03 -0.16 3mltG1 PRO 212 HD2 -0.29 0.35 0.03 -0.04 3.68 3.73 3mltG1 PRO 212 HD3 -0.57 0.02 0.02 -0.04 3.65 3.08 3mltG1 THR 213 H 0.23 0.04 0.06 -0.55 8.28 8.06 3mltG1 THR 213 HA 0.05 0.27 0.66 -0.75 4.39 4.62 3mltG1 THR 213 HB 0.20 0.06 -0.01 -0.04 4.32 4.52 3mltG1 THR 213 HG23 0.13 -0.01 0.04 -0.04 1.22 1.34