============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 28 1.000 41.167 19.147 47.900 -99.200 -91.000 TYR 43 0.840 39.909 7.377 28.128 -99.200 -91.000 HIS 49 0.900 49.452 19.808 40.870 -99.200 -91.000 PHE 67 1.000 31.010 18.238 28.092 -99.200 -91.000 TYR 107 0.840 61.871 29.869 19.295 -99.200 -91.000 PHE 115 1.000 46.608 34.149 38.204 -99.200 -91.000 TYR 131 0.840 66.872 19.746 40.629 -99.200 -91.000 PHE 134 1.000 63.098 13.208 28.096 -99.200 -91.000 PHE 167 1.000 62.425 21.220 37.095 -99.200 -91.000 TYR 184 0.840 47.959 -3.161 32.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mh5A1 GLN 11 HA -0.00 -0.05 0.19 -0.75 4.36 3.74 3mh5A1 GLN 11 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 3mh5A1 GLN 11 HB3 -0.00 -0.10 0.10 -0.04 2.02 1.97 3mh5A1 GLN 11 HG2 -0.00 0.02 -0.29 -0.04 2.40 2.08 3mh5A1 GLN 11 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.31 3mh5A1 GLN 11 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3mh5A1 GLN 11 HE22 -0.00 0.00 -0.08 -0.04 7.69 7.56 3mh5A1 MET 12 H -0.01 0.09 0.08 -0.55 8.47 8.09 3mh5A1 MET 12 HA -0.01 0.12 0.68 -0.75 4.52 4.55 3mh5A1 MET 12 HB2 -0.01 0.01 0.03 -0.04 2.15 2.15 3mh5A1 MET 12 HB3 -0.01 0.01 0.10 -0.04 2.03 2.09 3mh5A1 MET 12 HG2 -0.00 0.00 -0.02 -0.04 2.63 2.57 3mh5A1 MET 12 HG3 -0.00 -0.03 0.07 -0.04 2.56 2.56 3mh5A1 MET 12 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 3mh5A1 PRO 13 HA -0.02 0.03 0.44 -0.51 4.44 4.38 3mh5A1 PRO 13 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.24 3mh5A1 PRO 13 HB3 -0.04 0.00 0.08 -0.04 2.02 2.03 3mh5A1 PRO 13 HG2 -0.02 0.01 0.10 -0.04 2.03 2.07 3mh5A1 PRO 13 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3mh5A1 PRO 13 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 3mh5A1 PRO 13 HD3 -0.01 0.20 0.27 -0.04 3.65 4.07 3mh5A1 SER 14 H -0.02 0.26 0.24 -0.55 8.46 8.39 3mh5A1 SER 14 HA -0.02 0.08 0.56 -0.75 4.49 4.36 3mh5A1 SER 14 HB2 -0.01 0.23 -0.07 -0.04 3.95 4.06 3mh5A1 SER 14 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.93 3mh5A1 LEU 15 H -0.01 0.21 0.16 -0.55 8.37 8.17 3mh5A1 LEU 15 HA -0.02 0.15 0.64 -0.75 4.35 4.37 3mh5A1 LEU 15 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 3mh5A1 LEU 15 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 3mh5A1 LEU 15 HG -0.03 -0.05 -0.03 -0.04 1.64 1.50 3mh5A1 LEU 15 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 3mh5A1 LEU 15 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 3mh5A1 ALA 16 H -0.01 0.04 -0.14 -0.55 8.40 7.75 3mh5A1 ALA 16 HA 0.00 0.03 0.28 -0.75 4.34 3.91 3mh5A1 ALA 16 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 3mh5A1 PRO 17 HA -0.00 0.08 0.42 -0.51 4.44 4.44 3mh5A1 PRO 17 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.31 3mh5A1 PRO 17 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 3mh5A1 PRO 17 HG2 -0.01 0.09 0.03 -0.04 2.03 2.10 3mh5A1 PRO 17 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 3mh5A1 PRO 17 HD2 -0.01 0.28 -0.32 -0.04 3.68 3.59 3mh5A1 PRO 17 HD3 -0.01 0.05 -0.04 -0.04 3.65 3.61 3mh5A1 MET 18 H -0.00 0.18 -0.10 -0.55 8.47 8.00 3mh5A1 MET 18 HA -0.00 0.06 0.36 -0.75 4.52 4.19 3mh5A1 MET 18 HB2 0.00 0.02 0.00 -0.04 2.15 2.13 3mh5A1 MET 18 HB3 -0.00 0.01 0.14 -0.04 2.03 2.13 3mh5A1 MET 18 HG2 -0.00 0.00 0.04 -0.04 2.63 2.63 3mh5A1 MET 18 HG3 -0.00 0.15 0.08 -0.04 2.56 2.74 3mh5A1 MET 18 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.92 3mh5A1 LEU 19 H -0.00 0.63 -0.16 -0.55 8.37 8.29 3mh5A1 LEU 19 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 3mh5A1 LEU 19 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 3mh5A1 LEU 19 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 3mh5A1 LEU 19 HG 0.00 0.07 -0.09 -0.04 1.64 1.59 3mh5A1 LEU 19 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3mh5A1 LEU 19 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3mh5A1 GLU 20 H 0.00 0.56 -0.30 -0.55 8.60 8.31 3mh5A1 GLU 20 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 3mh5A1 GLU 20 HB2 0.00 0.24 0.19 -0.04 2.09 2.48 3mh5A1 GLU 20 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 3mh5A1 GLU 20 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 3mh5A1 GLU 20 HG3 0.00 0.36 0.05 -0.04 2.34 2.72 3mh5A1 LYS 21 H 0.00 0.32 -0.39 -0.55 8.42 7.79 3mh5A1 LYS 21 HA 0.00 0.09 0.63 -0.75 4.32 4.29 3mh5A1 LYS 21 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 3mh5A1 LYS 21 HB3 0.00 0.14 0.17 -0.04 1.79 2.06 3mh5A1 LYS 21 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 3mh5A1 LYS 21 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 3mh5A1 LYS 21 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.60 3mh5A1 LYS 21 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3mh5A1 LYS 21 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3mh5A1 LYS 21 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3mh5A1 VAL 22 H 0.00 0.34 0.03 -0.55 8.24 8.06 3mh5A1 VAL 22 HA 0.00 0.07 0.50 -0.75 4.13 3.95 3mh5A1 VAL 22 HB 0.00 0.00 0.14 -0.04 2.12 2.23 3mh5A1 VAL 22 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 3mh5A1 VAL 22 HG23 0.00 0.07 0.06 -0.04 0.95 1.05 3mh5A1 MET 23 H 0.00 0.66 0.05 -0.55 8.47 8.64 3mh5A1 MET 23 HA 0.00 -0.07 0.36 -0.75 4.52 4.05 3mh5A1 MET 23 HB2 0.01 0.12 0.06 -0.04 2.15 2.30 3mh5A1 MET 23 HB3 0.01 -0.05 0.02 -0.04 2.03 1.97 3mh5A1 MET 23 HG2 0.00 0.26 0.11 -0.04 2.63 2.97 3mh5A1 MET 23 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.47 3mh5A1 MET 23 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 3mh5A1 PRO 24 HA 0.00 -0.05 0.48 -0.51 4.44 4.36 3mh5A1 PRO 24 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 3mh5A1 PRO 24 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 3mh5A1 PRO 24 HG2 0.00 0.09 0.03 -0.04 2.03 2.11 3mh5A1 PRO 24 HG3 0.01 -0.04 -0.00 -0.04 2.03 1.96 3mh5A1 PRO 24 HD2 0.00 0.41 -0.64 -0.04 3.68 3.40 3mh5A1 PRO 24 HD3 0.00 0.10 -0.23 -0.04 3.65 3.48 3mh5A1 SER 25 H -0.00 0.67 -0.26 -0.55 8.46 8.32 3mh5A1 SER 25 HA -0.02 0.29 0.75 -0.75 4.49 4.76 3mh5A1 SER 25 HB2 -0.00 0.13 0.08 -0.04 3.95 4.12 3mh5A1 SER 25 HB3 -0.01 -0.18 0.15 -0.04 3.93 3.86 3mh5A1 VAL 26 H -0.00 0.44 -0.13 -0.55 8.24 8.00 3mh5A1 VAL 26 HA -0.01 0.16 1.00 -0.75 4.13 4.53 3mh5A1 VAL 26 HB 0.00 0.05 0.19 -0.04 2.12 2.32 3mh5A1 VAL 26 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 3mh5A1 VAL 26 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 3mh5A1 VAL 27 H -0.01 0.36 0.18 -0.55 8.24 8.22 3mh5A1 VAL 27 HA 0.00 0.26 0.90 -0.75 4.13 4.54 3mh5A1 VAL 27 HB -0.01 0.00 -0.12 -0.04 2.12 1.96 3mh5A1 VAL 27 HG13 -0.04 0.01 -0.28 -0.04 0.97 0.61 3mh5A1 VAL 27 HG23 -0.02 -0.03 -0.39 -0.04 0.95 0.47 3mh5A1 SER 28 H 0.01 0.53 0.27 -0.55 8.46 8.73 3mh5A1 SER 28 HA -0.00 0.13 1.10 -0.75 4.49 4.96 3mh5A1 SER 28 HB2 0.01 0.07 0.07 -0.04 3.95 4.05 3mh5A1 SER 28 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 3mh5A1 ILE 29 H -0.01 0.52 0.05 -0.55 8.25 8.27 3mh5A1 ILE 29 HA -0.00 0.35 0.95 -0.75 4.18 4.74 3mh5A1 ILE 29 HB -0.02 -0.14 -0.13 -0.04 1.89 1.55 3mh5A1 ILE 29 HG12 -0.02 -0.07 -0.55 -0.04 1.49 0.81 3mh5A1 ILE 29 HG13 -0.03 0.01 -0.34 -0.04 1.21 0.81 3mh5A1 ILE 29 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.62 3mh5A1 ILE 29 HD13 -0.01 0.00 -0.47 -0.04 0.88 0.36 3mh5A1 ASN 30 H -0.01 0.71 0.29 -0.55 8.53 8.98 3mh5A1 ASN 30 HA -0.03 0.19 1.05 -0.75 4.76 5.22 3mh5A1 ASN 30 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 3mh5A1 ASN 30 HB3 -0.02 0.04 0.03 -0.04 2.79 2.79 3mh5A1 ASN 30 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 3mh5A1 ASN 30 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 3mh5A1 VAL 31 H -0.07 0.53 0.19 -0.55 8.24 8.33 3mh5A1 VAL 31 HA -0.08 0.25 1.02 -0.75 4.13 4.58 3mh5A1 VAL 31 HB -0.19 -0.07 0.07 -0.04 2.12 1.89 3mh5A1 VAL 31 HG13 -0.11 -0.00 -0.06 -0.04 0.97 0.75 3mh5A1 VAL 31 HG23 -0.04 0.06 -0.25 -0.04 0.95 0.68 3mh5A1 GLU 32 H -0.12 0.41 0.28 -0.55 8.60 8.62 3mh5A1 GLU 32 HA -0.26 0.25 0.96 -0.75 4.29 4.48 3mh5A1 GLU 32 HB2 -0.08 0.03 -0.10 -0.04 2.09 1.90 3mh5A1 GLU 32 HB3 -0.06 -0.09 0.30 -0.04 1.99 2.10 3mh5A1 GLU 32 HG2 -0.06 0.04 0.04 -0.04 2.34 2.32 3mh5A1 GLU 32 HG3 -0.08 0.01 0.08 -0.04 2.34 2.31 3mh5A1 GLY 33 H -0.57 0.32 0.10 -0.55 8.43 7.73 3mh5A1 GLY 33 HA2 0.02 -0.07 1.00 -0.51 4.01 4.45 3mh5A1 GLY 33 HA3 0.11 0.45 0.72 -0.51 4.01 4.78 3mh5A1 SER 34 H 0.39 0.71 0.33 -0.55 8.46 9.34 3mh5A1 SER 34 HA 0.30 0.16 0.26 -0.75 4.49 4.46 3mh5A1 SER 34 HB2 0.10 0.30 0.05 -0.04 3.95 4.36 3mh5A1 SER 34 HB3 0.09 -0.05 -0.19 -0.04 3.93 3.73 3mh5A1 THR 35 H 0.04 -0.07 0.26 -0.55 8.28 7.96 3mh5A1 THR 35 HA 0.00 0.06 0.36 -0.75 4.39 4.06 3mh5A1 THR 35 HB -0.12 0.27 0.01 -0.04 4.32 4.44 3mh5A1 THR 35 HG23 -0.14 -0.01 -0.20 -0.04 1.22 0.83 3mh5A1 THR 36 H 0.02 -0.01 0.18 -0.55 8.28 7.92 3mh5A1 THR 36 HA 0.01 0.08 0.26 -0.75 4.39 3.99 3mh5A1 THR 36 HB 0.01 -0.04 -0.19 -0.04 4.32 4.06 3mh5A1 THR 36 HG23 -0.01 0.10 0.08 -0.04 1.22 1.35 3mh5A1 LYS 83 HA 0.08 0.10 0.24 -0.75 4.32 3.98 3mh5A1 LYS 83 HB2 0.05 -0.03 -0.00 -0.04 1.87 1.85 3mh5A1 LYS 83 HB3 0.03 -0.17 0.10 -0.04 1.79 1.71 3mh5A1 LYS 83 HG2 0.02 0.04 0.06 -0.04 1.46 1.55 3mh5A1 LYS 83 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 3mh5A1 LYS 83 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3mh5A1 LYS 83 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 3mh5A1 LYS 83 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 3mh5A1 LYS 83 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 3mh5A1 PHE 84 H 0.06 0.12 -0.09 -0.55 8.34 7.88 3mh5A1 PHE 84 HA 0.01 -0.02 0.33 -0.75 4.62 4.19 3mh5A1 PHE 84 HB2 0.01 0.05 0.18 -0.04 3.15 3.34 3mh5A1 PHE 84 HB3 0.01 -0.01 -0.64 -0.04 3.06 2.38 3mh5A1 PHE 84 HD2 0.01 -0.03 -0.24 -0.04 7.28 6.99 3mh5A1 PHE 84 HE2 0.02 0.16 -0.11 -0.04 7.38 7.41 3mh5A1 PHE 84 HZ 0.02 0.12 -0.17 -0.04 7.32 7.24 3mh5A1 MET 85 H 0.05 0.19 0.09 -0.55 8.47 8.25 3mh5A1 MET 85 HA -0.40 0.27 1.13 -0.75 4.52 4.76 3mh5A1 MET 85 HB2 -0.08 -0.09 -0.01 -0.04 2.15 1.93 3mh5A1 MET 85 HB3 -0.03 -0.05 0.18 -0.04 2.03 2.08 3mh5A1 MET 85 HG2 -0.11 0.43 0.15 -0.04 2.63 3.05 3mh5A1 MET 85 HG3 -0.06 -0.09 0.02 -0.04 2.56 2.40 3mh5A1 MET 85 HE3 -0.03 -0.02 -0.22 -0.04 2.10 1.79 3mh5A1 ALA 86 H -0.43 0.19 0.13 -0.55 8.40 7.74 3mh5A1 ALA 86 HA 0.04 0.17 0.89 -0.75 4.34 4.69 3mh5A1 ALA 86 HB3 0.13 0.02 0.08 -0.04 1.41 1.59 3mh5A1 LEU 87 H 0.04 0.30 0.25 -0.55 8.37 8.41 3mh5A1 LEU 87 HA -0.02 0.10 0.80 -0.75 4.35 4.49 3mh5A1 LEU 87 HB2 -0.00 0.08 0.23 -0.04 1.64 1.91 3mh5A1 LEU 87 HB3 0.00 -0.02 -0.30 -0.04 1.64 1.29 3mh5A1 LEU 87 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 3mh5A1 LEU 87 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.78 3mh5A1 LEU 87 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3mh5A1 GLY 88 H -0.01 0.72 0.35 -0.55 8.43 8.95 3mh5A1 GLY 88 HA2 -0.00 0.22 0.72 -0.51 4.01 4.44 3mh5A1 GLY 88 HA3 -0.03 -0.04 0.41 -0.51 4.01 3.84 3mh5A1 SER 89 H -0.02 0.15 0.30 -0.55 8.46 8.35 3mh5A1 SER 89 HA -0.01 0.27 1.07 -0.75 4.49 5.07 3mh5A1 SER 89 HB2 -0.02 -0.09 0.03 -0.04 3.95 3.83 3mh5A1 SER 89 HB3 -0.01 -0.10 0.19 -0.04 3.93 3.97 3mh5A1 GLY 90 H -0.01 0.69 0.35 -0.55 8.43 8.91 3mh5A1 GLY 90 HA2 -0.02 0.17 0.77 -0.51 4.01 4.42 3mh5A1 GLY 90 HA3 -0.02 0.00 0.23 -0.51 4.01 3.71 3mh5A1 VAL 91 H -0.01 0.59 0.29 -0.55 8.24 8.56 3mh5A1 VAL 91 HA -0.01 0.34 1.11 -0.75 4.13 4.81 3mh5A1 VAL 91 HB -0.00 -0.09 0.03 -0.04 2.12 2.03 3mh5A1 VAL 91 HG13 -0.00 0.04 -0.06 -0.04 0.97 0.90 3mh5A1 VAL 91 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 3mh5A1 ILE 92 H -0.02 0.91 0.35 -0.55 8.25 8.94 3mh5A1 ILE 92 HA -0.01 0.04 0.53 -0.75 4.18 3.99 3mh5A1 ILE 92 HB -0.03 0.23 0.32 -0.04 1.89 2.37 3mh5A1 ILE 92 HG12 -0.07 -0.06 -0.15 -0.04 1.49 1.17 3mh5A1 ILE 92 HG13 -0.04 0.04 -0.04 -0.04 1.21 1.12 3mh5A1 ILE 92 HG23 -0.04 -0.06 -0.45 -0.04 0.93 0.34 3mh5A1 ILE 92 HD13 -0.09 0.03 -0.02 -0.04 0.88 0.76 3mh5A1 ILE 93 H 0.04 0.93 0.51 -0.55 8.25 9.18 3mh5A1 ILE 93 HA 0.01 0.14 0.82 -0.75 4.18 4.40 3mh5A1 ILE 93 HB 0.02 0.00 0.05 -0.04 1.89 1.93 3mh5A1 ILE 93 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.38 3mh5A1 ILE 93 HG13 0.02 -0.01 0.06 -0.04 1.21 1.24 3mh5A1 ILE 93 HG23 0.07 0.02 -0.15 -0.04 0.93 0.84 3mh5A1 ILE 93 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 3mh5A1 ASP 94 H 0.05 0.32 0.11 -0.55 8.40 8.33 3mh5A1 ASP 94 HA 0.01 0.17 0.74 -0.75 4.63 4.79 3mh5A1 ASP 94 HB2 0.17 0.16 -0.09 -0.04 2.71 2.91 3mh5A1 ASP 94 HB3 0.11 -0.12 0.16 -0.04 2.70 2.81 3mh5A1 ALA 95 H -0.03 0.23 0.03 -0.55 8.40 8.08 3mh5A1 ALA 95 HA -0.07 0.13 0.28 -0.75 4.34 3.91 3mh5A1 ALA 95 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 3mh5A1 ASP 96 H -0.07 0.04 -0.05 -0.55 8.40 7.77 3mh5A1 ASP 96 HA -0.07 0.16 0.47 -0.75 4.63 4.44 3mh5A1 ASP 96 HB2 -0.05 0.01 0.08 -0.04 2.71 2.71 3mh5A1 ASP 96 HB3 -0.08 -0.09 0.10 -0.04 2.70 2.59 3mh5A1 LYS 97 H -0.22 -0.06 -0.17 -0.55 8.42 7.41 3mh5A1 LYS 97 HA -0.28 0.19 0.49 -0.75 4.32 3.97 3mh5A1 LYS 97 HB2 -1.02 -0.11 -0.01 -0.04 1.87 0.69 3mh5A1 LYS 97 HB3 -1.26 0.08 -0.01 -0.04 1.79 0.56 3mh5A1 LYS 97 HG2 -0.23 -0.11 -0.02 -0.04 1.46 1.06 3mh5A1 LYS 97 HG3 -0.30 0.03 -0.02 -0.04 1.46 1.13 3mh5A1 LYS 97 HD2 -0.20 0.06 -0.01 -0.04 1.69 1.49 3mh5A1 LYS 97 HD3 -0.17 0.04 -0.16 -0.04 1.68 1.35 3mh5A1 LYS 97 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.89 3mh5A1 LYS 97 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 3mh5A1 GLY 98 H -0.20 0.10 -0.45 -0.55 8.43 7.33 3mh5A1 GLY 98 HA2 -0.13 0.02 0.23 -0.51 4.01 3.63 3mh5A1 GLY 98 HA3 -0.14 0.15 0.49 -0.51 4.01 4.00 3mh5A1 TYR 99 H -0.07 0.21 0.08 -0.55 8.29 7.95 3mh5A1 TYR 99 HA -0.03 0.32 0.71 -0.75 4.56 4.81 3mh5A1 TYR 99 HB2 -0.03 -0.16 0.16 -0.04 3.06 2.99 3mh5A1 TYR 99 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.87 3mh5A1 TYR 99 HD2 -0.02 0.05 -0.12 -0.04 7.15 7.02 3mh5A1 TYR 99 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.73 3mh5A1 VAL 100 H 0.09 0.79 0.32 -0.55 8.24 8.89 3mh5A1 VAL 100 HA 0.02 0.18 1.09 -0.75 4.13 4.66 3mh5A1 VAL 100 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 3mh5A1 VAL 100 HG13 -0.01 -0.01 -0.40 -0.04 0.97 0.51 3mh5A1 VAL 100 HG23 -0.03 0.01 -0.32 -0.04 0.95 0.57 3mh5A1 VAL 101 H 0.00 0.59 0.34 -0.55 8.24 8.62 3mh5A1 VAL 101 HA -0.02 0.22 0.90 -0.75 4.13 4.47 3mh5A1 VAL 101 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 3mh5A1 VAL 101 HG13 -0.00 0.03 0.06 -0.04 0.97 1.02 3mh5A1 VAL 101 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 3mh5A1 THR 102 H -0.03 0.67 0.38 -0.55 8.28 8.76 3mh5A1 THR 102 HA -0.03 0.11 0.66 -0.75 4.39 4.37 3mh5A1 THR 102 HB -0.03 0.03 -0.35 -0.04 4.32 3.94 3mh5A1 THR 102 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.83 3mh5A1 ASN 103 H -0.10 0.17 0.22 -0.55 8.53 8.27 3mh5A1 ASN 103 HA -0.06 0.59 0.89 -0.75 4.76 5.43 3mh5A1 ASN 103 HB2 -0.48 -0.05 0.14 -0.04 2.88 2.46 3mh5A1 ASN 103 HB3 -0.48 -0.10 0.09 -0.04 2.79 2.27 3mh5A1 ASN 103 HD21 0.08 0.54 0.25 -0.04 7.03 7.87 3mh5A1 ASN 103 HD22 0.08 0.10 0.23 -0.04 7.74 8.10 3mh5A1 ASN 104 H -0.02 0.43 -0.23 -0.55 8.53 8.16 3mh5A1 ASN 104 HA -0.03 0.07 0.25 -0.75 4.76 4.29 3mh5A1 ASN 104 HB2 0.00 0.01 -0.35 -0.04 2.88 2.50 3mh5A1 ASN 104 HB3 0.03 0.04 -0.06 -0.04 2.79 2.75 3mh5A1 ASN 104 HD21 0.02 0.04 -0.13 -0.04 7.03 6.92 3mh5A1 ASN 104 HD22 0.04 0.08 -0.29 -0.04 7.74 7.53 3mh5A1 HIS 105 H 0.00 0.15 -0.17 -0.55 8.41 7.85 3mh5A1 HIS 105 HA 0.02 0.10 0.33 -0.75 4.63 4.33 3mh5A1 HIS 105 HB2 0.01 0.07 0.14 -0.04 3.26 3.45 3mh5A1 HIS 105 HB3 0.00 -0.02 0.10 -0.04 3.20 3.25 3mh5A1 HIS 105 HD2 0.04 0.04 -0.19 -0.04 6.97 6.81 3mh5A1 HIS 105 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 3mh5A1 VAL 106 H -0.16 0.13 -0.92 -0.55 8.24 6.73 3mh5A1 VAL 106 HA 0.06 0.26 0.86 -0.75 4.13 4.55 3mh5A1 VAL 106 HB -0.12 0.05 -0.06 -0.04 2.12 1.95 3mh5A1 VAL 106 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 3mh5A1 VAL 106 HG23 -0.42 -0.03 -0.13 -0.04 0.95 0.33 3mh5A1 VAL 107 H -0.03 0.14 -0.02 -0.55 8.24 7.78 3mh5A1 VAL 107 HA 0.02 0.17 0.58 -0.75 4.13 4.15 3mh5A1 VAL 107 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 3mh5A1 VAL 107 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 3mh5A1 VAL 107 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 3mh5A1 ASP 108 H 0.07 0.22 -0.23 -0.55 8.40 7.91 3mh5A1 ASP 108 HA 0.05 -0.05 0.42 -0.75 4.63 4.30 3mh5A1 ASP 108 HB2 0.05 0.23 0.06 -0.04 2.71 3.01 3mh5A1 ASP 108 HB3 0.06 0.04 -0.06 -0.04 2.70 2.70 3mh5A1 ASN 109 H 0.06 0.07 0.17 -0.55 8.53 8.28 3mh5A1 ASN 109 HA 0.08 0.00 0.34 -0.75 4.76 4.43 3mh5A1 ASN 109 HB2 0.11 0.17 0.10 -0.04 2.88 3.22 3mh5A1 ASN 109 HB3 0.09 0.43 0.38 -0.04 2.79 3.65 3mh5A1 ASN 109 HD21 -0.06 -0.05 -0.08 -0.04 7.03 6.80 3mh5A1 ASN 109 HD22 -0.15 0.08 -0.18 -0.04 7.74 7.44 3mh5A1 ALA 110 H 0.08 0.15 -0.08 -0.55 8.40 8.00 3mh5A1 ALA 110 HA 0.06 0.06 0.71 -0.75 4.34 4.41 3mh5A1 ALA 110 HB3 0.02 0.00 -0.15 -0.04 1.41 1.25 3mh5A1 THR 111 H -0.01 0.16 -0.02 -0.55 8.28 7.87 3mh5A1 THR 111 HA 0.02 0.13 0.80 -0.75 4.39 4.58 3mh5A1 THR 111 HB -0.00 0.44 0.37 -0.04 4.32 5.10 3mh5A1 THR 111 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.16 3mh5A1 VAL 112 H -0.03 0.08 0.12 -0.55 8.24 7.86 3mh5A1 VAL 112 HA -0.00 0.17 0.91 -0.75 4.13 4.45 3mh5A1 VAL 112 HB -0.03 0.06 0.19 -0.04 2.12 2.30 3mh5A1 VAL 112 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 3mh5A1 VAL 112 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 3mh5A1 ILE 113 H 0.00 0.29 0.18 -0.55 8.25 8.18 3mh5A1 ILE 113 HA -0.02 0.22 1.04 -0.75 4.18 4.66 3mh5A1 ILE 113 HB 0.01 0.14 -0.03 -0.04 1.89 1.97 3mh5A1 ILE 113 HG12 -0.01 0.02 -0.25 -0.04 1.49 1.21 3mh5A1 ILE 113 HG13 0.00 -0.02 -0.32 -0.04 1.21 0.83 3mh5A1 ILE 113 HG23 -0.00 -0.02 -0.32 -0.04 0.93 0.55 3mh5A1 ILE 113 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.58 3mh5A1 LYS 114 H -0.01 0.52 0.24 -0.55 8.42 8.62 3mh5A1 LYS 114 HA 0.03 0.24 1.13 -0.75 4.32 4.97 3mh5A1 LYS 114 HB2 -0.00 0.07 0.16 -0.04 1.87 2.06 3mh5A1 LYS 114 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 3mh5A1 LYS 114 HG2 0.01 0.04 0.00 -0.04 1.46 1.48 3mh5A1 LYS 114 HG3 -0.00 -0.06 -0.28 -0.04 1.46 1.08 3mh5A1 LYS 114 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 3mh5A1 LYS 114 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 3mh5A1 LYS 114 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3mh5A1 LYS 114 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 3mh5A1 VAL 115 H 0.08 0.74 0.30 -0.55 8.24 8.82 3mh5A1 VAL 115 HA 0.03 0.32 0.99 -0.75 4.13 4.72 3mh5A1 VAL 115 HB 0.08 0.01 -0.09 -0.04 2.12 2.07 3mh5A1 VAL 115 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.61 3mh5A1 VAL 115 HG23 0.01 -0.02 -0.41 -0.04 0.95 0.49 3mh5A1 GLN 116 H 0.04 0.43 0.27 -0.55 8.47 8.66 3mh5A1 GLN 116 HA 0.13 0.32 1.01 -0.75 4.36 5.07 3mh5A1 GLN 116 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.04 3mh5A1 GLN 116 HB3 0.04 -0.04 0.08 -0.04 2.02 2.05 3mh5A1 GLN 116 HG2 0.04 0.05 -0.24 -0.04 2.40 2.21 3mh5A1 GLN 116 HG3 0.06 0.05 -0.30 -0.04 2.39 2.15 3mh5A1 GLN 116 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.87 3mh5A1 GLN 116 HE22 0.02 -0.04 -0.10 -0.04 7.69 7.54 3mh5A1 LEU 117 H 0.15 0.69 0.22 -0.55 8.37 8.88 3mh5A1 LEU 117 HA 0.03 0.14 0.55 -0.75 4.35 4.32 3mh5A1 LEU 117 HB2 0.11 -0.20 0.14 -0.04 1.64 1.65 3mh5A1 LEU 117 HB3 0.04 0.04 0.18 -0.04 1.64 1.86 3mh5A1 LEU 117 HG 0.24 0.14 0.01 -0.04 1.64 1.99 3mh5A1 LEU 117 HD13 0.08 0.00 0.01 -0.04 0.93 0.99 3mh5A1 LEU 117 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.62 3mh5A1 SER 118 H 0.02 0.33 0.21 -0.55 8.46 8.47 3mh5A1 SER 118 HA 0.02 0.09 0.40 -0.75 4.49 4.24 3mh5A1 SER 118 HB2 0.01 -0.05 0.08 -0.04 3.95 3.96 3mh5A1 SER 118 HB3 0.01 0.21 0.15 -0.04 3.93 4.25 3mh5A1 ASP 119 H 0.04 -0.00 -0.41 -0.55 8.40 7.48 3mh5A1 ASP 119 HA 0.02 0.18 0.66 -0.75 4.63 4.74 3mh5A1 ASP 119 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 3mh5A1 ASP 119 HB3 0.03 0.02 0.06 -0.04 2.70 2.76 3mh5A1 GLY 120 H 0.04 0.50 -0.32 -0.55 8.43 8.11 3mh5A1 GLY 120 HA2 0.03 0.06 0.23 -0.51 4.01 3.81 3mh5A1 GLY 120 HA3 0.02 0.17 0.74 -0.51 4.01 4.43 3mh5A1 ARG 121 H 0.07 -0.03 -0.14 -0.55 8.46 7.80 3mh5A1 ARG 121 HA -0.02 0.09 0.55 -0.75 4.34 4.21 3mh5A1 ARG 121 HB2 0.23 -0.10 0.11 -0.04 1.90 2.09 3mh5A1 ARG 121 HB3 0.04 0.11 -0.00 -0.04 1.80 1.91 3mh5A1 ARG 121 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 3mh5A1 ARG 121 HG3 0.05 -0.04 -0.05 -0.04 1.67 1.59 3mh5A1 ARG 121 HD2 0.06 0.05 0.01 -0.04 3.22 3.30 3mh5A1 ARG 121 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 3mh5A1 LYS 122 H -0.12 0.13 0.26 -0.55 8.42 8.14 3mh5A1 LYS 122 HA 0.13 0.28 1.14 -0.75 4.32 5.12 3mh5A1 LYS 122 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.84 3mh5A1 LYS 122 HB3 0.00 0.03 0.09 -0.04 1.79 1.88 3mh5A1 LYS 122 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 3mh5A1 LYS 122 HG3 -0.00 0.11 -0.05 -0.04 1.46 1.48 3mh5A1 LYS 122 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 3mh5A1 LYS 122 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 3mh5A1 LYS 122 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3mh5A1 LYS 122 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3mh5A1 PHE 123 H 0.23 0.79 0.46 -0.55 8.34 9.27 3mh5A1 PHE 123 HA -0.00 0.16 0.86 -0.75 4.62 4.88 3mh5A1 PHE 123 HB2 -0.00 -0.10 -0.02 -0.04 3.15 2.99 3mh5A1 PHE 123 HB3 -0.00 0.11 0.16 -0.04 3.06 3.29 3mh5A1 PHE 123 HD2 -0.01 0.16 -0.24 -0.04 7.28 7.16 3mh5A1 PHE 123 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 3mh5A1 PHE 123 HZ -0.01 0.06 0.02 -0.04 7.32 7.35 3mh5A1 ASP 124 H 0.15 0.19 0.27 -0.55 8.40 8.46 3mh5A1 ASP 124 HA 0.06 0.23 0.95 -0.75 4.63 5.12 3mh5A1 ASP 124 HB2 0.05 -0.04 0.16 -0.04 2.71 2.85 3mh5A1 ASP 124 HB3 0.04 0.05 0.15 -0.04 2.70 2.89 3mh5A1 ALA 125 H 0.03 0.51 0.35 -0.55 8.40 8.74 3mh5A1 ALA 125 HA 0.04 0.28 0.77 -0.75 4.34 4.67 3mh5A1 ALA 125 HB3 0.02 -0.04 -0.31 -0.04 1.41 1.04 3mh5A1 LYS 126 H 0.03 0.54 0.31 -0.55 8.42 8.75 3mh5A1 LYS 126 HA 0.02 0.16 0.94 -0.75 4.32 4.68 3mh5A1 LYS 126 HB2 0.03 0.02 0.05 -0.04 1.87 1.94 3mh5A1 LYS 126 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 3mh5A1 LYS 126 HG2 0.02 0.07 -0.00 -0.04 1.46 1.50 3mh5A1 LYS 126 HG3 0.03 -0.06 -0.26 -0.04 1.46 1.13 3mh5A1 LYS 126 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3mh5A1 LYS 126 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3mh5A1 LYS 126 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 3mh5A1 LYS 126 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3mh5A1 MET 127 H 0.02 0.15 0.15 -0.55 8.47 8.24 3mh5A1 MET 127 HA 0.01 0.06 0.60 -0.75 4.52 4.43 3mh5A1 MET 127 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 3mh5A1 MET 127 HB3 0.01 0.02 -0.06 -0.04 2.03 1.96 3mh5A1 MET 127 HG2 0.01 -0.04 -0.04 -0.04 2.63 2.53 3mh5A1 MET 127 HG3 0.02 0.04 -0.00 -0.04 2.56 2.58 3mh5A1 MET 127 HE3 0.00 -0.03 -0.16 -0.04 2.10 1.87 3mh5A1 VAL 128 H -0.01 0.42 0.45 -0.55 8.24 8.55 3mh5A1 VAL 128 HA 0.00 0.21 0.87 -0.75 4.13 4.46 3mh5A1 VAL 128 HB -0.01 0.02 0.02 -0.04 2.12 2.11 3mh5A1 VAL 128 HG13 0.03 0.04 -0.37 -0.04 0.97 0.63 3mh5A1 VAL 128 HG23 -0.17 -0.02 -0.29 -0.04 0.95 0.43 3mh5A1 GLY 129 H -0.03 0.26 0.38 -0.55 8.43 8.50 3mh5A1 GLY 129 HA2 -0.01 0.29 0.56 -0.51 4.01 4.34 3mh5A1 GLY 129 HA3 -0.03 0.00 0.20 -0.51 4.01 3.67 3mh5A1 LYS 130 H -0.01 0.42 0.26 -0.55 8.42 8.53 3mh5A1 LYS 130 HA -0.01 0.09 0.74 -0.75 4.32 4.38 3mh5A1 LYS 130 HB2 0.00 -0.08 0.04 -0.04 1.87 1.78 3mh5A1 LYS 130 HB3 -0.00 0.08 -0.07 -0.04 1.79 1.75 3mh5A1 LYS 130 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 3mh5A1 LYS 130 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 3mh5A1 LYS 130 HD2 0.01 0.02 -0.11 -0.04 1.69 1.57 3mh5A1 LYS 130 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 3mh5A1 LYS 130 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 3mh5A1 LYS 130 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 3mh5A1 ASP 131 H -0.00 0.21 0.05 -0.55 8.40 8.12 3mh5A1 ASP 131 HA -0.00 0.18 0.70 -0.75 4.63 4.76 3mh5A1 ASP 131 HB2 -0.01 0.14 -0.13 -0.04 2.71 2.67 3mh5A1 ASP 131 HB3 -0.01 0.01 0.13 -0.04 2.70 2.80 3mh5A1 PRO 132 HA 0.01 0.03 0.39 -0.51 4.44 4.36 3mh5A1 PRO 132 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 3mh5A1 PRO 132 HB3 -0.00 0.09 0.07 -0.04 2.02 2.13 3mh5A1 PRO 132 HG2 -0.00 0.11 0.06 -0.04 2.03 2.15 3mh5A1 PRO 132 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 3mh5A1 PRO 132 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 3mh5A1 PRO 132 HD3 -0.00 0.16 0.04 -0.04 3.65 3.81 3mh5A1 ARG 133 H -0.01 0.08 -0.28 -0.55 8.46 7.70 3mh5A1 ARG 133 HA -0.01 0.10 0.35 -0.75 4.34 4.02 3mh5A1 ARG 133 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 3mh5A1 ARG 133 HB3 -0.00 0.04 -0.05 -0.04 1.80 1.74 3mh5A1 ARG 133 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 3mh5A1 ARG 133 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3mh5A1 ARG 133 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3mh5A1 ARG 133 HD3 -0.01 0.03 0.04 -0.04 3.22 3.23 3mh5A1 SER 134 H 0.00 0.12 -0.07 -0.55 8.46 7.96 3mh5A1 SER 134 HA 0.01 0.26 0.85 -0.75 4.49 4.85 3mh5A1 SER 134 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 3mh5A1 SER 134 HB3 0.01 -0.01 0.00 -0.04 3.93 3.89 3mh5A1 ASP 135 H 0.01 0.34 -0.12 -0.55 8.40 8.09 3mh5A1 ASP 135 HA 0.04 -0.06 0.33 -0.75 4.63 4.19 3mh5A1 ASP 135 HB2 0.06 0.13 -0.17 -0.04 2.71 2.69 3mh5A1 ASP 135 HB3 0.07 0.26 0.32 -0.04 2.70 3.31 3mh5A1 ILE 136 H 0.01 0.18 -0.07 -0.55 8.25 7.82 3mh5A1 ILE 136 HA -0.01 0.36 1.00 -0.75 4.18 4.78 3mh5A1 ILE 136 HB -0.00 -0.09 0.00 -0.04 1.89 1.76 3mh5A1 ILE 136 HG12 0.01 0.06 -0.37 -0.04 1.49 1.16 3mh5A1 ILE 136 HG13 0.00 -0.06 -0.11 -0.04 1.21 1.00 3mh5A1 ILE 136 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.72 3mh5A1 ILE 136 HD13 0.01 0.04 -0.12 -0.04 0.88 0.77 3mh5A1 ALA 137 H -0.03 0.94 0.34 -0.55 8.40 9.11 3mh5A1 ALA 137 HA -0.02 0.10 0.79 -0.75 4.34 4.46 3mh5A1 ALA 137 HB3 -0.02 -0.00 -0.18 -0.04 1.41 1.17 3mh5A1 LEU 138 H -0.03 0.86 0.27 -0.55 8.37 8.92 3mh5A1 LEU 138 HA -0.04 0.24 1.03 -0.75 4.35 4.82 3mh5A1 LEU 138 HB2 -0.08 -0.08 -0.15 -0.04 1.64 1.28 3mh5A1 LEU 138 HB3 -0.12 -0.04 -0.04 -0.04 1.64 1.40 3mh5A1 LEU 138 HG -0.12 -0.07 -0.13 -0.04 1.64 1.28 3mh5A1 LEU 138 HD13 -0.41 0.02 -0.18 -0.04 0.93 0.32 3mh5A1 LEU 138 HD23 -0.06 0.07 -0.25 -0.04 0.89 0.61 3mh5A1 ILE 139 H -0.01 0.70 0.29 -0.55 8.25 8.68 3mh5A1 ILE 139 HA 0.01 0.20 1.04 -0.75 4.18 4.68 3mh5A1 ILE 139 HB 0.02 0.04 -0.11 -0.04 1.89 1.79 3mh5A1 ILE 139 HG12 -0.00 0.11 -0.06 -0.04 1.49 1.49 3mh5A1 ILE 139 HG13 0.02 -0.08 -0.21 -0.04 1.21 0.89 3mh5A1 ILE 139 HG23 -0.00 -0.03 -0.30 -0.04 0.93 0.56 3mh5A1 ILE 139 HD13 -0.00 -0.01 -0.30 -0.04 0.88 0.52 3mh5A1 GLN 140 H 0.05 0.67 0.29 -0.55 8.47 8.94 3mh5A1 GLN 140 HA 0.14 0.28 1.07 -0.75 4.36 5.11 3mh5A1 GLN 140 HB2 0.31 -0.07 -0.15 -0.04 2.15 2.19 3mh5A1 GLN 140 HB3 0.11 -0.04 0.03 -0.04 2.02 2.07 3mh5A1 GLN 140 HG2 0.02 0.08 -0.32 -0.04 2.40 2.15 3mh5A1 GLN 140 HG3 -0.01 0.18 -0.06 -0.04 2.39 2.46 3mh5A1 GLN 140 HE21 -0.10 -0.12 -0.01 -0.04 6.97 6.71 3mh5A1 GLN 140 HE22 -0.39 0.25 0.00 -0.04 7.69 7.51 3mh5A1 ILE 141 H -0.02 0.70 0.30 -0.55 8.25 8.68 3mh5A1 ILE 141 HA 0.01 0.13 0.62 -0.75 4.18 4.18 3mh5A1 ILE 141 HB -0.16 -0.05 0.10 -0.04 1.89 1.75 3mh5A1 ILE 141 HG12 -0.10 -0.01 -0.13 -0.04 1.49 1.22 3mh5A1 ILE 141 HG13 -0.08 0.06 -0.02 -0.04 1.21 1.13 3mh5A1 ILE 141 HG23 -0.26 0.01 -0.24 -0.04 0.93 0.41 3mh5A1 ILE 141 HD13 -0.33 -0.03 -0.14 -0.04 0.88 0.34 3mh5A1 GLN 142 H 0.09 0.66 0.28 -0.55 8.47 8.96 3mh5A1 GLN 142 HA 0.04 0.05 0.56 -0.75 4.36 4.26 3mh5A1 GLN 142 HB2 0.09 -0.09 0.12 -0.04 2.15 2.23 3mh5A1 GLN 142 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 3mh5A1 GLN 142 HG2 0.05 0.12 -0.48 -0.04 2.40 2.05 3mh5A1 GLN 142 HG3 0.04 -0.07 -0.11 -0.04 2.39 2.21 3mh5A1 GLN 142 HE21 0.03 -0.01 -0.09 -0.04 6.97 6.86 3mh5A1 GLN 142 HE22 0.03 0.08 -0.28 -0.04 7.69 7.49 3mh5A1 ASN 143 H 0.04 0.11 0.14 -0.55 8.53 8.27 3mh5A1 ASN 143 HA 0.05 0.02 0.34 -0.75 4.76 4.41 3mh5A1 ASN 143 HB2 0.10 0.11 0.18 -0.04 2.88 3.22 3mh5A1 ASN 143 HB3 0.05 -0.02 0.10 -0.04 2.79 2.88 3mh5A1 ASN 143 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 3mh5A1 ASN 143 HD22 0.04 0.07 -0.15 -0.04 7.74 7.65 3mh5A1 PRO 144 HA 0.03 0.09 0.51 -0.51 4.44 4.56 3mh5A1 PRO 144 HB2 -0.13 -0.00 -0.11 -0.04 2.28 1.99 3mh5A1 PRO 144 HB3 -0.16 -0.02 -0.11 -0.04 2.02 1.69 3mh5A1 PRO 144 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 3mh5A1 PRO 144 HG3 -0.09 0.14 -0.23 -0.04 2.03 1.80 3mh5A1 PRO 144 HD2 -0.00 -0.00 0.14 -0.04 3.68 3.77 3mh5A1 PRO 144 HD3 -0.01 0.27 -0.08 -0.04 3.65 3.79 3mh5A1 LYS 145 H 0.18 0.24 0.10 -0.55 8.42 8.39 3mh5A1 LYS 145 HA 0.04 0.12 0.81 -0.75 4.32 4.54 3mh5A1 LYS 145 HB2 0.10 0.07 -0.16 -0.04 1.87 1.84 3mh5A1 LYS 145 HB3 0.18 0.02 0.04 -0.04 1.79 1.99 3mh5A1 LYS 145 HG2 0.06 0.02 -0.30 -0.04 1.46 1.20 3mh5A1 LYS 145 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 3mh5A1 LYS 145 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 3mh5A1 LYS 145 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 3mh5A1 LYS 145 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 3mh5A1 LYS 145 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3mh5A1 ASN 146 H 0.02 0.13 0.09 -0.55 8.53 8.22 3mh5A1 ASN 146 HA 0.00 0.01 0.32 -0.75 4.76 4.34 3mh5A1 ASN 146 HB2 0.05 0.14 0.05 -0.04 2.88 3.07 3mh5A1 ASN 146 HB3 0.02 -0.00 0.14 -0.04 2.79 2.91 3mh5A1 ASN 146 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3mh5A1 ASN 146 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 3mh5A1 LEU 147 H -0.03 0.06 -0.10 -0.55 8.37 7.75 3mh5A1 LEU 147 HA -0.05 0.23 0.77 -0.75 4.35 4.55 3mh5A1 LEU 147 HB2 -0.09 0.05 -0.05 -0.04 1.64 1.50 3mh5A1 LEU 147 HB3 -0.08 -0.08 -0.19 -0.04 1.64 1.24 3mh5A1 LEU 147 HG -0.18 0.02 -0.06 -0.04 1.64 1.38 3mh5A1 LEU 147 HD13 -0.29 0.02 -0.20 -0.04 0.93 0.42 3mh5A1 LEU 147 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.49 3mh5A1 THR 148 H -0.04 0.31 0.10 -0.55 8.28 8.10 3mh5A1 THR 148 HA -0.02 0.13 0.96 -0.75 4.39 4.71 3mh5A1 THR 148 HB -0.01 0.02 -0.18 -0.04 4.32 4.11 3mh5A1 THR 148 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 3mh5A1 ALA 149 H -0.02 0.12 0.06 -0.55 8.40 8.02 3mh5A1 ALA 149 HA -0.01 0.24 0.69 -0.75 4.34 4.50 3mh5A1 ALA 149 HB3 -0.01 -0.03 -0.18 -0.04 1.41 1.15 3mh5A1 ILE 150 H -0.00 0.54 0.28 -0.55 8.25 8.52 3mh5A1 ILE 150 HA -0.00 0.11 0.51 -0.75 4.18 4.05 3mh5A1 ILE 150 HB -0.00 0.03 0.11 -0.04 1.89 1.99 3mh5A1 ILE 150 HG12 0.00 -0.14 -0.05 -0.04 1.49 1.26 3mh5A1 ILE 150 HG13 0.00 -0.02 0.15 -0.04 1.21 1.30 3mh5A1 ILE 150 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 3mh5A1 ILE 150 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 3mh5A1 LYS 151 H 0.00 0.22 0.21 -0.55 8.42 8.30 3mh5A1 LYS 151 HA 0.00 0.15 0.83 -0.75 4.32 4.54 3mh5A1 LYS 151 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 3mh5A1 LYS 151 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 3mh5A1 LYS 151 HG2 0.00 0.12 -0.19 -0.04 1.46 1.35 3mh5A1 LYS 151 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3mh5A1 LYS 151 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3mh5A1 LYS 151 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 3mh5A1 LYS 151 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 3mh5A1 LYS 151 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3mh5A1 MET 152 H 0.00 0.17 0.15 -0.55 8.47 8.24 3mh5A1 MET 152 HA 0.00 0.09 0.80 -0.75 4.52 4.65 3mh5A1 MET 152 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 3mh5A1 MET 152 HB3 -0.01 0.02 0.04 -0.04 2.03 2.04 3mh5A1 MET 152 HG2 -0.00 -0.02 -0.06 -0.04 2.63 2.51 3mh5A1 MET 152 HG3 0.00 0.08 -0.03 -0.04 2.56 2.57 3mh5A1 MET 152 HE3 0.00 0.02 0.00 -0.04 2.10 2.09 3mh5A1 ALA 153 H -0.00 0.56 0.23 -0.55 8.40 8.64 3mh5A1 ALA 153 HA 0.00 0.19 0.77 -0.75 4.34 4.55 3mh5A1 ALA 153 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 3mh5A1 ASP 154 H 0.00 0.20 0.07 -0.55 8.40 8.13 3mh5A1 ASP 154 HA -0.02 0.09 0.65 -0.75 4.63 4.59 3mh5A1 ASP 154 HB2 -0.00 0.10 0.09 -0.04 2.71 2.86 3mh5A1 ASP 154 HB3 0.00 0.03 0.19 -0.04 2.70 2.88 3mh5A1 SER 155 H -0.04 0.19 0.23 -0.55 8.46 8.29 3mh5A1 SER 155 HA 0.00 0.13 0.36 -0.75 4.49 4.23 3mh5A1 SER 155 HB2 -0.17 -0.02 0.14 -0.04 3.95 3.86 3mh5A1 SER 155 HB3 -0.17 0.13 0.07 -0.04 3.93 3.93 3mh5A1 ASP 156 H -0.04 0.03 -0.22 -0.55 8.40 7.62 3mh5A1 ASP 156 HA 0.06 0.09 0.35 -0.75 4.63 4.38 3mh5A1 ASP 156 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 3mh5A1 ASP 156 HB3 0.02 0.07 0.04 -0.04 2.70 2.80 3mh5A1 ALA 157 H 0.02 0.46 -0.48 -0.55 8.40 7.85 3mh5A1 ALA 157 HA 0.03 0.11 0.55 -0.75 4.34 4.27 3mh5A1 ALA 157 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 3mh5A1 LEU 158 H 0.06 0.62 -0.24 -0.55 8.37 8.27 3mh5A1 LEU 158 HA 0.04 -0.02 0.51 -0.75 4.35 4.11 3mh5A1 LEU 158 HB2 0.13 0.18 0.17 -0.04 1.64 2.07 3mh5A1 LEU 158 HB3 0.07 -0.00 -0.11 -0.04 1.64 1.56 3mh5A1 LEU 158 HG 0.05 -0.06 0.04 -0.04 1.64 1.63 3mh5A1 LEU 158 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 3mh5A1 LEU 158 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 3mh5A1 ARG 159 H 0.01 0.16 0.22 -0.55 8.46 8.30 3mh5A1 ARG 159 HA 0.00 0.17 0.81 -0.75 4.34 4.57 3mh5A1 ARG 159 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.87 3mh5A1 ARG 159 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 3mh5A1 ARG 159 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 3mh5A1 ARG 159 HG3 0.01 0.15 -0.19 -0.04 1.67 1.60 3mh5A1 ARG 159 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 3mh5A1 ARG 159 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 3mh5A1 VAL 160 H -0.03 0.13 0.11 -0.55 8.24 7.90 3mh5A1 VAL 160 HA -0.05 0.08 0.31 -0.75 4.13 3.73 3mh5A1 VAL 160 HB -0.05 -0.12 0.19 -0.04 2.12 2.09 3mh5A1 VAL 160 HG13 -0.06 0.10 -0.02 -0.04 0.97 0.94 3mh5A1 VAL 160 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 3mh5A1 GLY 161 H -0.06 0.04 0.01 -0.55 8.43 7.87 3mh5A1 GLY 161 HA2 -0.14 0.09 0.29 -0.51 4.01 3.75 3mh5A1 GLY 161 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.70 3mh5A1 ASP 162 H -0.09 0.26 -0.96 -0.55 8.40 7.07 3mh5A1 ASP 162 HA -0.12 -0.01 0.47 -0.75 4.63 4.22 3mh5A1 ASP 162 HB2 -0.03 0.24 0.18 -0.04 2.71 3.06 3mh5A1 ASP 162 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 3mh5A1 TYR 163 H 0.08 0.06 0.26 -0.55 8.29 8.13 3mh5A1 TYR 163 HA -0.00 0.25 0.85 -0.75 4.56 4.91 3mh5A1 TYR 163 HB2 0.00 -0.14 0.20 -0.04 3.06 3.08 3mh5A1 TYR 163 HB3 0.00 0.07 0.09 -0.04 2.98 3.11 3mh5A1 TYR 163 HD2 0.00 0.01 0.11 -0.04 7.15 7.23 3mh5A1 TYR 163 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.81 3mh5A1 THR 164 H 0.09 0.49 0.16 -0.55 8.28 8.47 3mh5A1 THR 164 HA 0.06 0.24 0.92 -0.75 4.39 4.86 3mh5A1 THR 164 HB 0.03 0.00 -0.13 -0.04 4.32 4.17 3mh5A1 THR 164 HG23 0.02 0.02 -0.41 -0.04 1.22 0.81 3mh5A1 VAL 165 H 0.03 0.61 0.31 -0.55 8.24 8.65 3mh5A1 VAL 165 HA 0.03 0.26 1.03 -0.75 4.13 4.70 3mh5A1 VAL 165 HB 0.02 -0.06 -0.01 -0.04 2.12 2.03 3mh5A1 VAL 165 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 3mh5A1 VAL 165 HG23 0.03 -0.03 -0.24 -0.04 0.95 0.66 3mh5A1 ALA 166 H 0.02 0.74 0.33 -0.55 8.40 8.94 3mh5A1 ALA 166 HA 0.01 0.33 1.07 -0.75 4.34 5.00 3mh5A1 ALA 166 HB3 0.01 0.01 -0.07 -0.04 1.41 1.33 3mh5A1 ILE 167 H 0.01 0.50 0.28 -0.55 8.25 8.49 3mh5A1 ILE 167 HA -0.00 0.31 1.05 -0.75 4.18 4.78 3mh5A1 ILE 167 HB 0.00 -0.11 0.12 -0.04 1.89 1.86 3mh5A1 ILE 167 HG12 0.01 0.03 -0.15 -0.04 1.49 1.33 3mh5A1 ILE 167 HG13 0.01 -0.06 -0.43 -0.04 1.21 0.68 3mh5A1 ILE 167 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 3mh5A1 ILE 167 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 3mh5A1 GLY 168 H -0.02 0.44 0.37 -0.55 8.43 8.67 3mh5A1 GLY 168 HA2 -0.02 0.05 0.65 -0.51 4.01 4.18 3mh5A1 GLY 168 HA3 -0.03 0.06 0.28 -0.51 4.01 3.80 3mh5A1 ASN 169 H -0.05 0.14 0.02 -0.55 8.53 8.09 3mh5A1 ASN 169 HA -0.06 0.38 0.93 -0.75 4.76 5.27 3mh5A1 ASN 169 HB2 -0.02 0.03 -0.11 -0.04 2.88 2.74 3mh5A1 ASN 169 HB3 -0.02 -0.04 -0.10 -0.04 2.79 2.59 3mh5A1 ASN 169 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 3mh5A1 ASN 169 HD22 -0.00 0.26 0.10 -0.04 7.74 8.06 3mh5A1 PRO 170 HA -0.23 0.21 0.42 -0.51 4.44 4.34 3mh5A1 PRO 170 HB2 -1.18 0.04 -0.06 -0.04 2.28 1.05 3mh5A1 PRO 170 HB3 -0.36 0.01 -0.03 -0.04 2.02 1.60 3mh5A1 PRO 170 HG2 -0.93 0.01 -0.06 -0.04 2.03 1.01 3mh5A1 PRO 170 HG3 -0.42 0.05 -0.07 -0.04 2.03 1.56 3mh5A1 PRO 170 HD2 -0.16 0.26 -0.04 -0.04 3.68 3.69 3mh5A1 PRO 170 HD3 -0.17 0.04 -0.25 -0.04 3.65 3.23 3mh5A1 PHE 171 H -0.16 -0.06 -0.23 -0.55 8.34 7.33 3mh5A1 PHE 171 HA 0.02 0.30 0.91 -0.75 4.62 5.10 3mh5A1 PHE 171 HB2 0.01 -0.09 -0.07 -0.04 3.15 2.96 3mh5A1 PHE 171 HB3 0.01 0.05 0.08 -0.04 3.06 3.17 3mh5A1 PHE 171 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 3mh5A1 PHE 171 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 3mh5A1 PHE 171 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 3mh5A1 GLY 172 H 0.03 0.05 -0.07 -0.55 8.43 7.90 3mh5A1 GLY 172 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 3mh5A1 GLY 172 HA3 0.06 0.19 0.52 -0.51 4.01 4.26 3mh5A1 LEU 173 H 0.13 -0.05 -0.28 -0.55 8.37 7.62 3mh5A1 LEU 173 HA 0.06 0.20 0.63 -0.75 4.35 4.49 3mh5A1 LEU 173 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 3mh5A1 LEU 173 HB3 0.12 0.04 -0.09 -0.04 1.64 1.67 3mh5A1 LEU 173 HG 0.20 0.00 -0.10 -0.04 1.64 1.70 3mh5A1 LEU 173 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.00 3mh5A1 LEU 173 HD23 0.09 0.01 -0.40 -0.04 0.89 0.56 3mh5A1 GLY 174 H 0.04 0.00 -0.16 -0.55 8.43 7.77 3mh5A1 GLY 174 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 3mh5A1 GLY 174 HA3 0.03 0.22 0.81 -0.51 4.01 4.56 3mh5A1 GLU 175 H 0.02 0.15 0.13 -0.55 8.60 8.35 3mh5A1 GLU 175 HA -0.01 0.38 0.84 -0.75 4.29 4.75 3mh5A1 GLU 175 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3mh5A1 GLU 175 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.85 3mh5A1 GLU 175 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 3mh5A1 GLU 175 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 3mh5A1 THR 176 H -0.02 0.54 0.39 -0.55 8.28 8.64 3mh5A1 THR 176 HA 0.01 0.16 0.90 -0.75 4.39 4.71 3mh5A1 THR 176 HB -0.07 -0.07 0.04 -0.04 4.32 4.19 3mh5A1 THR 176 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 3mh5A1 VAL 177 H 0.01 0.18 0.16 -0.55 8.24 8.05 3mh5A1 VAL 177 HA 0.00 0.43 1.22 -0.75 4.13 5.03 3mh5A1 VAL 177 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3mh5A1 VAL 177 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3mh5A1 VAL 177 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3mh5A1 THR 178 H 0.01 0.66 0.43 -0.55 8.28 8.82 3mh5A1 THR 178 HA 0.02 0.12 0.90 -0.75 4.39 4.68 3mh5A1 THR 178 HB 0.02 0.05 0.13 -0.04 4.32 4.48 3mh5A1 THR 178 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 3mh5A1 SER 179 H 0.02 0.17 0.25 -0.55 8.46 8.35 3mh5A1 SER 179 HA 0.04 0.25 1.22 -0.75 4.49 5.24 3mh5A1 SER 179 HB2 0.06 0.04 0.17 -0.04 3.95 4.17 3mh5A1 SER 179 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.88 3mh5A1 GLY 180 H 0.07 0.58 0.35 -0.55 8.43 8.89 3mh5A1 GLY 180 HA2 0.05 0.11 0.32 -0.51 4.01 3.97 3mh5A1 GLY 180 HA3 0.02 -0.07 0.28 -0.51 4.01 3.73 3mh5A1 ILE 181 H -0.02 0.10 0.21 -0.55 8.25 7.99 3mh5A1 ILE 181 HA -0.07 0.18 0.96 -0.75 4.18 4.50 3mh5A1 ILE 181 HB -0.21 0.19 -0.13 -0.04 1.89 1.70 3mh5A1 ILE 181 HG12 -0.07 -0.12 -0.08 -0.04 1.49 1.18 3mh5A1 ILE 181 HG13 -0.08 -0.06 -0.49 -0.04 1.21 0.53 3mh5A1 ILE 181 HG23 -0.30 -0.04 -0.25 -0.04 0.93 0.29 3mh5A1 ILE 181 HD13 -0.11 0.02 -0.14 -0.04 0.88 0.61 3mh5A1 VAL 182 H -0.09 0.67 0.29 -0.55 8.24 8.57 3mh5A1 VAL 182 HA -0.04 -0.03 0.60 -0.75 4.13 3.91 3mh5A1 VAL 182 HB -0.05 0.18 0.42 -0.04 2.12 2.63 3mh5A1 VAL 182 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.62 3mh5A1 VAL 182 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 3mh5A1 SER 183 H -0.07 0.37 0.56 -0.55 8.46 8.77 3mh5A1 SER 183 HA -0.07 0.05 0.51 -0.75 4.49 4.23 3mh5A1 SER 183 HB2 -0.12 -0.00 -0.15 -0.04 3.95 3.64 3mh5A1 SER 183 HB3 -0.09 0.01 -0.05 -0.04 3.93 3.76 3mh5A1 ALA 184 H -0.10 0.41 0.23 -0.55 8.40 8.40 3mh5A1 ALA 184 HA -0.08 0.08 0.79 -0.75 4.34 4.37 3mh5A1 ALA 184 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.26 3mh5A1 LEU 185 H -0.12 0.04 0.02 -0.55 8.37 7.76 3mh5A1 LEU 185 HA -0.24 0.32 1.00 -0.75 4.35 4.68 3mh5A1 LEU 185 HB2 -0.11 -0.05 0.12 -0.04 1.64 1.56 3mh5A1 LEU 185 HB3 -0.22 -0.09 0.18 -0.04 1.64 1.47 3mh5A1 LEU 185 HG -0.04 -0.03 -0.42 -0.04 1.64 1.11 3mh5A1 LEU 185 HD13 0.02 -0.06 -0.35 -0.04 0.93 0.50 3mh5A1 LEU 185 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 3mh5A1 GLY 186 H -0.30 0.08 0.06 -0.55 8.43 7.73 3mh5A1 GLY 186 HA2 -0.54 0.05 0.16 -0.51 4.01 3.17 3mh5A1 GLY 186 HA3 -0.18 0.02 0.21 -0.51 4.01 3.55 3mh5A1 TYR 195 HA -0.04 -0.08 0.18 -0.75 4.56 3.87 3mh5A1 TYR 195 HB2 0.04 -0.04 0.04 -0.04 3.06 3.05 3mh5A1 TYR 195 HB3 0.07 0.10 -0.15 -0.04 2.98 2.96 3mh5A1 TYR 195 HD2 0.15 0.03 -0.00 -0.04 7.15 7.29 3mh5A1 TYR 195 HE2 0.16 0.01 -0.02 -0.04 6.85 6.96 3mh5A1 GLU 196 H -0.03 0.17 0.06 -0.55 8.60 8.25 3mh5A1 GLU 196 HA 0.07 0.15 0.63 -0.75 4.29 4.40 3mh5A1 GLU 196 HB2 0.01 -0.26 0.17 -0.04 2.09 1.96 3mh5A1 GLU 196 HB3 0.01 0.12 -0.02 -0.04 1.99 2.06 3mh5A1 GLU 196 HG2 -0.12 -0.02 -0.23 -0.04 2.34 1.93 3mh5A1 GLU 196 HG3 -0.13 0.02 -0.13 -0.04 2.34 2.06 3mh5A1 ASN 197 H 0.07 0.05 0.06 -0.55 8.53 8.15 3mh5A1 ASN 197 HA 0.12 -0.11 0.36 -0.75 4.76 4.37 3mh5A1 ASN 197 HB2 0.19 0.32 0.06 -0.04 2.88 3.41 3mh5A1 ASN 197 HB3 0.21 -0.02 -0.12 -0.04 2.79 2.82 3mh5A1 ASN 197 HD21 -0.10 0.04 -0.19 -0.04 7.03 6.73 3mh5A1 ASN 197 HD22 -0.18 0.03 -0.19 -0.04 7.74 7.36 3mh5A1 PHE 198 H 0.26 -0.02 0.11 -0.55 8.34 8.14 3mh5A1 PHE 198 HA 0.06 0.16 0.24 -0.75 4.62 4.32 3mh5A1 PHE 198 HB2 0.03 -0.07 0.17 -0.04 3.15 3.24 3mh5A1 PHE 198 HB3 0.03 -0.01 0.19 -0.04 3.06 3.23 3mh5A1 PHE 198 HD2 0.02 0.04 -0.15 -0.04 7.28 7.15 3mh5A1 PHE 198 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 3mh5A1 PHE 198 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 3mh5A1 ILE 199 H 0.23 0.48 0.03 -0.55 8.25 8.44 3mh5A1 ILE 199 HA 0.03 0.38 1.40 -0.75 4.18 5.24 3mh5A1 ILE 199 HB 0.12 -0.03 -0.02 -0.04 1.89 1.93 3mh5A1 ILE 199 HG12 0.28 0.06 -0.09 -0.04 1.49 1.69 3mh5A1 ILE 199 HG13 0.48 -0.12 -0.21 -0.04 1.21 1.32 3mh5A1 ILE 199 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 3mh5A1 ILE 199 HD13 0.12 -0.05 -0.12 -0.04 0.88 0.79 3mh5A1 GLN 200 H -0.06 0.59 0.38 -0.55 8.47 8.84 3mh5A1 GLN 200 HA -0.25 0.57 1.14 -0.75 4.36 5.07 3mh5A1 GLN 200 HB2 -0.19 0.13 -0.08 -0.04 2.15 1.97 3mh5A1 GLN 200 HB3 -0.15 -0.23 0.23 -0.04 2.02 1.83 3mh5A1 GLN 200 HG2 -0.26 -0.16 -0.10 -0.04 2.40 1.84 3mh5A1 GLN 200 HG3 -0.70 0.20 -0.00 -0.04 2.39 1.84 3mh5A1 GLN 200 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.78 3mh5A1 GLN 200 HE22 -0.75 0.05 -0.13 -0.04 7.69 6.83 3mh5A1 THR 201 H -0.16 0.69 0.34 -0.55 8.28 8.59 3mh5A1 THR 201 HA -0.08 -0.05 0.91 -0.75 4.39 4.42 3mh5A1 THR 201 HB -0.03 0.06 -0.19 -0.04 4.32 4.12 3mh5A1 THR 201 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.89 3mh5A1 ASP 202 H -0.05 0.33 0.27 -0.55 8.40 8.40 3mh5A1 ASP 202 HA -0.04 0.18 0.63 -0.75 4.63 4.65 3mh5A1 ASP 202 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 3mh5A1 ASP 202 HB3 -0.04 0.03 0.10 -0.04 2.70 2.76 3mh5A1 ALA 203 H -0.02 0.04 -0.36 -0.55 8.40 7.52 3mh5A1 ALA 203 HA 0.01 0.46 -0.03 -0.75 4.34 4.03 3mh5A1 ALA 203 HB3 0.02 -0.05 -0.32 -0.04 1.41 1.02 3mh5A1 ALA 204 H -0.01 0.19 -0.71 -0.55 8.40 7.32 3mh5A1 ALA 204 HA 0.01 0.08 0.51 -0.75 4.34 4.18 3mh5A1 ALA 204 HB3 0.02 0.02 -0.20 -0.04 1.41 1.20 3mh5A1 ILE 205 H 0.02 0.09 -0.03 -0.55 8.25 7.78 3mh5A1 ILE 205 HA 0.02 0.10 0.30 -0.75 4.18 3.85 3mh5A1 ILE 205 HB 0.03 -0.05 -0.07 -0.04 1.89 1.75 3mh5A1 ILE 205 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 3mh5A1 ILE 205 HG13 0.03 0.00 -0.01 -0.04 1.21 1.19 3mh5A1 ILE 205 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 3mh5A1 ILE 205 HD13 0.01 0.01 -0.05 -0.04 0.88 0.82 3mh5A1 ASN 206 H 0.05 0.23 0.02 -0.55 8.53 8.29 3mh5A1 ASN 206 HA 0.11 0.06 0.32 -0.75 4.76 4.50 3mh5A1 ASN 206 HB2 0.16 0.65 0.27 -0.04 2.88 3.91 3mh5A1 ASN 206 HB3 0.10 -0.12 0.44 -0.04 2.79 3.17 3mh5A1 ASN 206 HD21 0.10 -0.25 0.08 -0.04 7.03 6.92 3mh5A1 ASN 206 HD22 0.13 0.09 -0.08 -0.04 7.74 7.85 3mh5A1 ARG 207 H 0.04 0.46 0.28 -0.55 8.46 8.69 3mh5A1 ARG 207 HA 0.02 0.21 0.99 -0.75 4.34 4.81 3mh5A1 ARG 207 HB2 0.01 0.17 0.05 -0.04 1.90 2.10 3mh5A1 ARG 207 HB3 0.01 -0.32 -0.01 -0.04 1.80 1.44 3mh5A1 ARG 207 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 3mh5A1 ARG 207 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 3mh5A1 ARG 207 HD2 0.03 0.01 -1.12 -0.04 3.22 2.11 3mh5A1 ARG 207 HD3 0.03 -0.03 -0.31 -0.04 3.22 2.87 3mh5A1 GLY 208 H -0.01 0.23 0.14 -0.55 8.43 8.25 3mh5A1 GLY 208 HA2 -0.12 0.10 0.44 -0.51 4.01 3.93 3mh5A1 GLY 208 HA3 -0.07 0.06 0.33 -0.51 4.01 3.82 3mh5A1 ASN 209 H -0.00 -0.13 -0.64 -0.55 8.53 7.22 3mh5A1 ASN 209 HA 0.05 0.24 0.78 -0.75 4.76 5.08 3mh5A1 ASN 209 HB2 0.00 0.11 0.12 -0.04 2.88 3.07 3mh5A1 ASN 209 HB3 0.02 -0.03 -0.03 -0.04 2.79 2.71 3mh5A1 ASN 209 HD21 -0.21 -0.06 -0.08 -0.04 7.03 6.64 3mh5A1 ASN 209 HD22 -0.18 0.16 0.10 -0.04 7.74 7.78 3mh5A1 SER 210 H 0.01 0.16 -0.29 -0.55 8.46 7.79 3mh5A1 SER 210 HA -0.01 0.05 0.80 -0.75 4.49 4.57 3mh5A1 SER 210 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 3mh5A1 SER 210 HB3 0.02 0.09 -0.04 -0.04 3.93 3.95 3mh5A1 GLY 211 H 0.03 0.06 -0.07 -0.55 8.43 7.90 3mh5A1 GLY 211 HA2 0.08 0.28 0.45 -0.51 4.01 4.31 3mh5A1 GLY 211 HA3 0.08 -0.11 0.35 -0.51 4.01 3.82 3mh5A1 GLY 212 H 0.01 0.05 0.18 -0.55 8.43 8.12 3mh5A1 GLY 212 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 3mh5A1 GLY 212 HA3 0.00 0.37 0.66 -0.51 4.01 4.53 3mh5A1 ALA 213 H 0.00 0.20 0.24 -0.55 8.40 8.30 3mh5A1 ALA 213 HA 0.01 0.12 0.67 -0.75 4.34 4.39 3mh5A1 ALA 213 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 3mh5A1 LEU 214 H 0.02 0.60 0.34 -0.55 8.37 8.77 3mh5A1 LEU 214 HA 0.02 0.25 0.79 -0.75 4.35 4.65 3mh5A1 LEU 214 HB2 0.03 0.02 -0.40 -0.04 1.64 1.24 3mh5A1 LEU 214 HB3 0.03 -0.21 -0.06 -0.04 1.64 1.35 3mh5A1 LEU 214 HG 0.03 0.01 -0.35 -0.04 1.64 1.30 3mh5A1 LEU 214 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.59 3mh5A1 LEU 214 HD23 0.02 0.05 -0.26 -0.04 0.89 0.66 3mh5A1 VAL 215 H 0.02 0.91 0.31 -0.55 8.24 8.93 3mh5A1 VAL 215 HA 0.02 0.18 1.16 -0.75 4.13 4.73 3mh5A1 VAL 215 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 3mh5A1 VAL 215 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 3mh5A1 VAL 215 HG23 0.01 -0.03 -0.41 -0.04 0.95 0.49 3mh5A1 ASN 216 H 0.02 0.45 0.27 -0.55 8.53 8.73 3mh5A1 ASN 216 HA 0.04 0.34 0.88 -0.75 4.76 5.27 3mh5A1 ASN 216 HB2 0.04 -0.00 0.20 -0.04 2.88 3.07 3mh5A1 ASN 216 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 3mh5A1 ASN 216 HD21 0.02 0.03 -0.08 -0.04 7.03 6.95 3mh5A1 ASN 216 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 3mh5A1 LEU 217 H 0.06 0.26 0.18 -0.55 8.37 8.32 3mh5A1 LEU 217 HA 0.02 0.11 0.35 -0.75 4.35 4.07 3mh5A1 LEU 217 HB2 0.05 -0.02 0.17 -0.04 1.64 1.80 3mh5A1 LEU 217 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 3mh5A1 LEU 217 HG -0.05 0.02 0.04 -0.04 1.64 1.62 3mh5A1 LEU 217 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 3mh5A1 LEU 217 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 3mh5A1 ASN 218 H 0.02 0.00 -0.35 -0.55 8.53 7.66 3mh5A1 ASN 218 HA 0.01 0.18 0.58 -0.75 4.76 4.77 3mh5A1 ASN 218 HB2 0.01 -0.09 -0.02 -0.04 2.88 2.74 3mh5A1 ASN 218 HB3 0.01 0.06 0.09 -0.04 2.79 2.91 3mh5A1 ASN 218 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3mh5A1 ASN 218 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 3mh5A1 GLY 219 H 0.01 0.57 -0.48 -0.55 8.43 7.99 3mh5A1 GLY 219 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 3mh5A1 GLY 219 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 3mh5A1 GLU 220 H 0.01 -0.08 -0.17 -0.55 8.60 7.82 3mh5A1 GLU 220 HA 0.01 0.30 0.90 -0.75 4.29 4.74 3mh5A1 GLU 220 HB2 0.01 -0.17 -0.08 -0.04 2.09 1.81 3mh5A1 GLU 220 HB3 0.01 0.10 -0.15 -0.04 1.99 1.90 3mh5A1 GLU 220 HG2 0.01 0.11 -0.16 -0.04 2.34 2.25 3mh5A1 GLU 220 HG3 0.01 -0.00 -0.37 -0.04 2.34 1.93 3mh5A1 LEU 221 H 0.01 0.57 0.23 -0.55 8.37 8.63 3mh5A1 LEU 221 HA 0.01 0.17 0.64 -0.75 4.35 4.42 3mh5A1 LEU 221 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 3mh5A1 LEU 221 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 3mh5A1 LEU 221 HG 0.01 -0.11 -0.22 -0.04 1.64 1.27 3mh5A1 LEU 221 HD13 0.01 0.05 0.01 -0.04 0.93 0.96 3mh5A1 LEU 221 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.72 3mh5A1 ILE 222 H 0.02 0.83 0.52 -0.55 8.25 9.07 3mh5A1 ILE 222 HA 0.01 0.07 0.89 -0.75 4.18 4.40 3mh5A1 ILE 222 HB 0.03 -0.04 0.01 -0.04 1.89 1.86 3mh5A1 ILE 222 HG12 0.02 0.14 -0.30 -0.04 1.49 1.31 3mh5A1 ILE 222 HG13 0.03 0.02 -0.33 -0.04 1.21 0.89 3mh5A1 ILE 222 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 3mh5A1 ILE 222 HD13 0.03 -0.01 -0.28 -0.04 0.88 0.58 3mh5A1 GLY 223 H 0.02 0.42 0.27 -0.55 8.43 8.60 3mh5A1 GLY 223 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 3mh5A1 GLY 223 HA3 0.04 0.09 0.23 -0.51 4.01 3.86 3mh5A1 ILE 224 H 0.03 0.61 0.16 -0.55 8.25 8.51 3mh5A1 ILE 224 HA 0.02 0.19 0.92 -0.75 4.18 4.55 3mh5A1 ILE 224 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 3mh5A1 ILE 224 HG12 0.01 -0.12 -0.29 -0.04 1.49 1.05 3mh5A1 ILE 224 HG13 0.00 -0.02 -0.13 -0.04 1.21 1.02 3mh5A1 ILE 224 HG23 0.02 0.05 -0.21 -0.04 0.93 0.75 3mh5A1 ILE 224 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 3mh5A1 ASN 225 H 0.03 0.73 0.01 -0.55 8.53 8.76 3mh5A1 ASN 225 HA 0.07 0.07 0.57 -0.75 4.76 4.72 3mh5A1 ASN 225 HB2 0.04 0.29 -0.25 -0.04 2.88 2.92 3mh5A1 ASN 225 HB3 0.06 0.10 -0.15 -0.04 2.79 2.76 3mh5A1 ASN 225 HD21 0.03 -0.11 -0.36 -0.04 7.03 6.55 3mh5A1 ASN 225 HD22 0.06 0.11 -0.35 -0.04 7.74 7.51 3mh5A1 THR 226 H 0.10 0.62 0.41 -0.55 8.28 8.87 3mh5A1 THR 226 HA 0.13 0.07 0.79 -0.75 4.39 4.62 3mh5A1 THR 226 HB 0.08 0.02 -0.13 -0.04 4.32 4.25 3mh5A1 THR 226 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.13 3mh5A1 ALA 227 H 0.02 0.08 0.17 -0.55 8.40 8.12 3mh5A1 ALA 227 HA 0.01 0.17 0.86 -0.75 4.34 4.63 3mh5A1 ALA 227 HB3 -0.12 0.05 -0.03 -0.04 1.41 1.27 3mh5A1 ILE 228 H -0.09 0.18 0.05 -0.55 8.25 7.84 3mh5A1 ILE 228 HA -0.17 0.24 0.64 -0.75 4.18 4.14 3mh5A1 ILE 228 HB -0.52 0.04 -0.03 -0.04 1.89 1.35 3mh5A1 ILE 228 HG12 -0.30 -0.01 0.03 -0.04 1.49 1.17 3mh5A1 ILE 228 HG13 -0.32 0.02 0.01 -0.04 1.21 0.88 3mh5A1 ILE 228 HG23 -0.26 0.01 0.10 -0.04 0.93 0.74 3mh5A1 ILE 228 HD13 -0.73 0.01 -0.01 -0.04 0.88 0.11 3mh5A1 ILE 238 HA -0.05 -0.05 0.20 -0.75 4.18 3.53 3mh5A1 ILE 238 HB -0.07 -0.03 0.03 -0.04 1.89 1.78 3mh5A1 ILE 238 HG12 -0.18 0.02 -0.12 -0.04 1.49 1.17 3mh5A1 ILE 238 HG13 -0.08 -0.05 -0.17 -0.04 1.21 0.86 3mh5A1 ILE 238 HG23 -0.30 0.02 -0.19 -0.04 0.93 0.42 3mh5A1 ILE 238 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.60 3mh5A1 GLY 239 H -0.13 0.42 0.28 -0.55 8.43 8.45 3mh5A1 GLY 239 HA2 0.09 0.15 0.97 -0.51 4.01 4.70 3mh5A1 GLY 239 HA3 -0.01 0.17 0.31 -0.51 4.01 3.97 3mh5A1 PHE 240 H 0.34 0.29 0.24 -0.55 8.34 8.65 3mh5A1 PHE 240 HA 0.04 0.45 1.19 -0.75 4.62 5.54 3mh5A1 PHE 240 HB2 0.02 -0.04 0.04 -0.04 3.15 3.13 3mh5A1 PHE 240 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 3mh5A1 PHE 240 HD2 0.05 0.12 0.04 -0.04 7.28 7.45 3mh5A1 PHE 240 HE2 0.20 0.05 0.05 -0.04 7.38 7.63 3mh5A1 PHE 240 HZ 0.33 -0.03 -0.06 -0.04 7.32 7.53 3mh5A1 ALA 241 H 0.14 0.92 0.30 -0.55 8.40 9.21 3mh5A1 ALA 241 HA 0.11 0.25 0.99 -0.75 4.34 4.93 3mh5A1 ALA 241 HB3 0.07 -0.05 -0.39 -0.04 1.41 1.00 3mh5A1 ILE 242 H 0.07 0.58 0.22 -0.55 8.25 8.58 3mh5A1 ILE 242 HA 0.09 0.01 0.57 -0.75 4.18 4.10 3mh5A1 ILE 242 HB 0.03 -0.09 0.11 -0.04 1.89 1.89 3mh5A1 ILE 242 HG12 0.06 0.09 0.09 -0.04 1.49 1.69 3mh5A1 ILE 242 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 3mh5A1 ILE 242 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 3mh5A1 ILE 242 HD13 0.04 0.04 0.05 -0.04 0.88 0.97 3mh5A1 PRO 243 HA 0.02 0.30 0.62 -0.51 4.44 4.87 3mh5A1 PRO 243 HB2 -0.26 -0.17 0.09 -0.04 2.28 1.90 3mh5A1 PRO 243 HB3 0.02 0.17 0.10 -0.04 2.02 2.26 3mh5A1 PRO 243 HG2 -0.30 -0.16 0.13 -0.04 2.03 1.65 3mh5A1 PRO 243 HG3 -0.81 0.13 0.09 -0.04 2.03 1.39 3mh5A1 PRO 243 HD2 0.05 0.04 0.30 -0.04 3.68 4.04 3mh5A1 PRO 243 HD3 0.24 0.22 0.33 -0.04 3.65 4.40 3mh5A1 SER 244 H -0.02 0.80 0.11 -0.55 8.46 8.80 3mh5A1 SER 244 HA -0.02 0.06 0.24 -0.75 4.49 4.01 3mh5A1 SER 244 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.90 3mh5A1 SER 244 HB3 -0.01 0.02 -0.27 -0.04 3.93 3.63 3mh5A1 ASN 245 H -0.09 0.06 -0.06 -0.55 8.53 7.88 3mh5A1 ASN 245 HA -0.05 0.11 0.44 -0.75 4.76 4.50 3mh5A1 ASN 245 HB2 -0.16 -0.01 0.09 -0.04 2.88 2.76 3mh5A1 ASN 245 HB3 -0.09 0.10 0.03 -0.04 2.79 2.79 3mh5A1 ASN 245 HD21 -0.04 -0.05 0.07 -0.04 7.03 6.97 3mh5A1 ASN 245 HD22 -0.08 0.13 0.05 -0.04 7.74 7.80 3mh5A1 MET 246 H -0.14 0.11 -0.28 -0.55 8.47 7.61 3mh5A1 MET 246 HA -0.07 0.04 0.36 -0.75 4.52 4.10 3mh5A1 MET 246 HB2 -0.13 -0.04 0.13 -0.04 2.15 2.07 3mh5A1 MET 246 HB3 -0.04 0.05 -0.06 -0.04 2.03 1.94 3mh5A1 MET 246 HG2 -0.09 -0.01 0.04 -0.04 2.63 2.53 3mh5A1 MET 246 HG3 -0.03 -0.01 0.06 -0.04 2.56 2.54 3mh5A1 MET 246 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 3mh5A1 VAL 247 H -0.04 0.48 -0.24 -0.55 8.24 7.89 3mh5A1 VAL 247 HA -0.02 -0.01 0.31 -0.75 4.13 3.66 3mh5A1 VAL 247 HB -0.02 0.08 0.04 -0.04 2.12 2.18 3mh5A1 VAL 247 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 3mh5A1 VAL 247 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 3mh5A1 LYS 248 H -0.03 0.70 -0.10 -0.55 8.42 8.44 3mh5A1 LYS 248 HA -0.02 0.00 0.37 -0.75 4.32 3.92 3mh5A1 LYS 248 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 3mh5A1 LYS 248 HB3 -0.02 0.05 0.18 -0.04 1.79 1.96 3mh5A1 LYS 248 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 3mh5A1 LYS 248 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 3mh5A1 LYS 248 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 3mh5A1 LYS 248 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 3mh5A1 LYS 248 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 3mh5A1 LYS 248 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3mh5A1 ASN 249 H -0.03 0.56 -0.06 -0.55 8.53 8.45 3mh5A1 ASN 249 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 3mh5A1 ASN 249 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.88 3mh5A1 ASN 249 HB3 -0.03 0.10 0.15 -0.04 2.79 2.97 3mh5A1 ASN 249 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 3mh5A1 ASN 249 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 3mh5A1 LEU 250 H -0.02 0.55 -0.26 -0.55 8.37 8.10 3mh5A1 LEU 250 HA -0.01 0.02 0.37 -0.75 4.35 3.97 3mh5A1 LEU 250 HB2 -0.02 0.05 0.12 -0.04 1.64 1.76 3mh5A1 LEU 250 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.42 3mh5A1 LEU 250 HG -0.02 0.14 0.01 -0.04 1.64 1.74 3mh5A1 LEU 250 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.75 3mh5A1 LEU 250 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3mh5A1 THR 251 H -0.03 0.57 0.00 -0.55 8.28 8.28 3mh5A1 THR 251 HA -0.06 -0.02 0.23 -0.75 4.39 3.79 3mh5A1 THR 251 HB -0.10 -0.05 -0.11 -0.04 4.32 4.02 3mh5A1 THR 251 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 3mh5A1 SER 252 H -0.03 0.65 -0.14 -0.55 8.46 8.39 3mh5A1 SER 252 HA -0.06 -0.01 0.37 -0.75 4.49 4.03 3mh5A1 SER 252 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 3mh5A1 SER 252 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 3mh5A1 GLN 253 H 0.01 0.42 -0.43 -0.55 8.47 7.93 3mh5A1 GLN 253 HA 0.18 -0.02 0.45 -0.75 4.36 4.22 3mh5A1 GLN 253 HB2 0.04 0.13 0.20 -0.04 2.15 2.48 3mh5A1 GLN 253 HB3 0.03 0.26 0.18 -0.04 2.02 2.45 3mh5A1 GLN 253 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 3mh5A1 GLN 253 HG3 0.13 -0.02 0.17 -0.04 2.39 2.63 3mh5A1 GLN 253 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 3mh5A1 GLN 253 HE22 0.01 0.24 0.03 -0.04 7.69 7.93 3mh5A1 MET 254 H -0.02 0.38 -0.43 -0.55 8.47 7.86 3mh5A1 MET 254 HA 0.02 -0.02 0.25 -0.75 4.52 4.02 3mh5A1 MET 254 HB2 -0.09 0.16 -0.00 -0.04 2.15 2.18 3mh5A1 MET 254 HB3 -0.05 -0.03 -0.21 -0.04 2.03 1.71 3mh5A1 MET 254 HG2 -0.01 -0.07 -0.25 -0.04 2.63 2.26 3mh5A1 MET 254 HG3 -0.03 0.24 -0.23 -0.04 2.56 2.51 3mh5A1 MET 254 HE3 -0.02 0.01 -0.47 -0.04 2.10 1.58 3mh5A1 VAL 255 H -0.10 0.40 -0.10 -0.55 8.24 7.89 3mh5A1 VAL 255 HA -0.14 0.04 0.30 -0.75 4.13 3.58 3mh5A1 VAL 255 HB -0.09 0.13 0.18 -0.04 2.12 2.29 3mh5A1 VAL 255 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 3mh5A1 VAL 255 HG23 -0.44 0.00 -0.04 -0.04 0.95 0.43 3mh5A1 GLU 256 H -0.08 0.41 -0.16 -0.55 8.60 8.22 3mh5A1 GLU 256 HA -0.19 0.09 0.53 -0.75 4.29 3.96 3mh5A1 GLU 256 HB2 -0.44 0.04 0.09 -0.04 2.09 1.74 3mh5A1 GLU 256 HB3 -0.59 -0.04 0.04 -0.04 1.99 1.36 3mh5A1 GLU 256 HG2 -0.12 -0.04 -0.03 -0.04 2.34 2.11 3mh5A1 GLU 256 HG3 -0.08 0.16 0.06 -0.04 2.34 2.43 3mh5A1 TYR 257 H 0.03 0.41 -0.10 -0.55 8.29 8.08 3mh5A1 TYR 257 HA -0.01 0.20 1.02 -0.75 4.56 5.02 3mh5A1 TYR 257 HB2 -0.02 0.44 0.27 -0.04 3.06 3.71 3mh5A1 TYR 257 HB3 -0.01 -0.09 0.19 -0.04 2.98 3.02 3mh5A1 TYR 257 HD2 -0.01 0.12 0.11 -0.04 7.15 7.33 3mh5A1 TYR 257 HE2 -0.01 -0.04 0.00 -0.04 6.85 6.77 3mh5A1 GLY 258 H 0.01 0.62 -0.04 -0.55 8.43 8.47 3mh5A1 GLY 258 HA2 0.00 0.23 0.47 -0.51 4.01 4.20 3mh5A1 GLY 258 HA3 0.02 -0.02 0.52 -0.51 4.01 4.02 3mh5A1 GLN 259 H 0.10 0.19 -0.62 -0.55 8.47 7.60 3mh5A1 GLN 259 HA 0.02 -0.01 0.50 -0.75 4.36 4.11 3mh5A1 GLN 259 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 3mh5A1 GLN 259 HB3 0.02 0.15 -0.11 -0.04 2.02 2.04 3mh5A1 GLN 259 HG2 0.06 0.29 -0.18 -0.04 2.40 2.53 3mh5A1 GLN 259 HG3 0.02 -0.08 -0.42 -0.04 2.39 1.86 3mh5A1 GLN 259 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3mh5A1 GLN 259 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 3mh5A1 VAL 260 H -0.00 0.17 0.12 -0.55 8.24 7.98 3mh5A1 VAL 260 HA -0.01 0.15 0.65 -0.75 4.13 4.17 3mh5A1 VAL 260 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 3mh5A1 VAL 260 HG13 -0.01 -0.00 0.14 -0.04 0.97 1.05 3mh5A1 VAL 260 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 3mh5A1 LYS 261 H -0.12 0.21 0.13 -0.55 8.42 8.08 3mh5A1 LYS 261 HA -0.08 0.09 0.75 -0.75 4.32 4.33 3mh5A1 LYS 261 HB2 -0.28 -0.04 0.17 -0.04 1.87 1.69 3mh5A1 LYS 261 HB3 -0.15 0.08 0.00 -0.04 1.79 1.69 3mh5A1 LYS 261 HG2 -0.12 0.01 -0.05 -0.04 1.46 1.26 3mh5A1 LYS 261 HG3 -0.21 0.06 -0.09 -0.04 1.46 1.17 3mh5A1 LYS 261 HD2 -0.63 -0.02 0.02 -0.04 1.69 1.03 3mh5A1 LYS 261 HD3 -0.20 -0.01 -0.00 -0.04 1.68 1.42 3mh5A1 LYS 261 HE2 -0.09 0.07 0.01 -0.04 2.99 2.95 3mh5A1 LYS 261 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 3mh5A1 ARG 262 H -0.05 0.14 0.16 -0.55 8.46 8.16 3mh5A1 ARG 262 HA -0.04 -0.00 0.40 -0.75 4.34 3.95 3mh5A1 ARG 262 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 3mh5A1 ARG 262 HB3 -0.02 0.00 0.09 -0.04 1.80 1.83 3mh5A1 ARG 262 HG2 -0.03 0.06 0.08 -0.04 1.67 1.74 3mh5A1 ARG 262 HG3 -0.02 0.01 0.05 -0.04 1.67 1.66 3mh5A1 ARG 262 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 3mh5A1 ARG 262 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.09 3mh5A1 GLY 263 H -0.03 0.02 0.12 -0.55 8.43 8.00 3mh5A1 GLY 263 HA2 -0.04 0.21 0.54 -0.51 4.01 4.21 3mh5A1 GLY 263 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.78 3mh5A1 GLU 264 H -0.02 0.11 0.05 -0.55 8.60 8.20 3mh5A1 GLU 264 HA -0.01 0.14 0.30 -0.75 4.29 3.96 3mh5A1 GLU 264 HB2 -0.02 -0.00 -0.11 -0.04 2.09 1.92 3mh5A1 GLU 264 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 3mh5A1 GLU 264 HG2 -0.02 0.26 -0.22 -0.04 2.34 2.32 3mh5A1 GLU 264 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20