============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 35.045 39.786 109.928 -99.200 -91.000 TYR 21 0.840 31.245 35.024 114.357 -99.200 -91.000 HIS 25 0.900 31.609 43.888 115.184 -99.200 -91.000 TYR 27 0.840 35.077 42.900 112.750 -99.200 -91.000 HIS 28 0.900 35.096 50.845 110.280 -99.200 -91.000 TRP 41 1.040 41.218 52.117 96.367 -99.200 -91.000 TRP6 41 1.020 39.237 51.325 97.369 -99.200 -91.000 PHE 75 1.000 28.982 33.488 110.337 -99.200 -91.000 TRP 91 1.040 47.889 48.613 94.263 -99.200 -91.000 TRP6 91 1.020 48.023 46.570 95.437 -99.200 -91.000 PHE 102 1.000 37.911 51.400 89.872 -99.200 -91.000 TRP 106 1.040 41.433 53.807 84.732 -99.200 -91.000 TRP6 106 1.020 40.484 54.872 86.592 -99.200 -91.000 PHE 107 1.000 41.748 47.586 88.450 -99.200 -91.000 TYR 122 0.840 34.350 33.877 109.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mspA1 SER 3 HA -0.03 -0.05 0.13 -0.75 4.49 3.79 2mspA1 SER 3 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.91 2mspA1 SER 3 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.89 2mspA1 VAL 4 H -0.04 0.13 0.09 -0.55 8.24 7.86 2mspA1 VAL 4 HA -0.03 0.22 0.93 -0.75 4.13 4.50 2mspA1 VAL 4 HB -0.02 0.02 0.09 -0.04 2.12 2.17 2mspA1 VAL 4 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2mspA1 VAL 4 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.84 2mspA1 PRO 5 HA -0.07 0.05 0.36 -0.51 4.44 4.27 2mspA1 PRO 5 HB2 -0.02 0.12 -0.01 -0.04 2.28 2.33 2mspA1 PRO 5 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.05 2mspA1 PRO 5 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 2mspA1 PRO 5 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2mspA1 PRO 5 HD2 -0.02 0.07 0.06 -0.04 3.68 3.76 2mspA1 PRO 5 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 2mspA1 PRO 6 HA 0.02 0.08 0.59 -0.51 4.44 4.62 2mspA1 PRO 6 HB2 -0.00 0.17 -0.07 -0.04 2.28 2.34 2mspA1 PRO 6 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.97 2mspA1 PRO 6 HG2 -0.42 0.04 0.02 -0.04 2.03 1.63 2mspA1 PRO 6 HG3 -0.22 0.06 0.11 -0.04 2.03 1.94 2mspA1 PRO 6 HD2 -0.14 0.08 0.14 -0.04 3.68 3.73 2mspA1 PRO 6 HD3 -0.12 0.12 0.15 -0.04 3.65 3.77 2mspA1 GLY 7 H 0.16 0.06 0.13 -0.55 8.43 8.23 2mspA1 GLY 7 HA2 0.12 0.14 0.54 -0.51 4.01 4.30 2mspA1 GLY 7 HA3 0.12 -0.10 0.36 -0.51 4.01 3.89 2mspA1 ASP 8 H 0.12 0.10 0.08 -0.55 8.40 8.15 2mspA1 ASP 8 HA 0.42 0.23 0.78 -0.75 4.63 5.32 2mspA1 ASP 8 HB2 0.06 0.12 0.05 -0.04 2.71 2.90 2mspA1 ASP 8 HB3 0.20 0.04 0.09 -0.04 2.70 2.99 2mspA1 ILE 9 H -0.16 0.22 0.18 -0.55 8.25 7.94 2mspA1 ILE 9 HA -0.22 0.11 1.17 -0.75 4.18 4.49 2mspA1 ILE 9 HB -0.50 -0.01 -0.04 -0.04 1.89 1.30 2mspA1 ILE 9 HG12 -2.12 0.05 -0.13 -0.04 1.49 -0.75 2mspA1 ILE 9 HG13 -0.76 -0.03 0.01 -0.04 1.21 0.39 2mspA1 ILE 9 HG23 -0.54 0.03 -0.23 -0.04 0.93 0.15 2mspA1 ILE 9 HD13 -1.12 0.01 -0.22 -0.04 0.88 -0.50 2mspA1 ASN 10 H -0.20 0.59 0.38 -0.55 8.53 8.76 2mspA1 ASN 10 HA -0.11 0.19 1.06 -0.75 4.76 5.14 2mspA1 ASN 10 HB2 -0.09 -0.01 0.05 -0.04 2.88 2.78 2mspA1 ASN 10 HB3 -0.08 0.04 -0.06 -0.04 2.79 2.65 2mspA1 ASN 10 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.87 2mspA1 ASN 10 HD22 -0.05 0.00 -0.10 -0.04 7.74 7.56 2mspA1 THR 11 H -0.09 0.19 0.19 -0.55 8.28 8.01 2mspA1 THR 11 HA -0.13 0.59 1.46 -0.75 4.39 5.55 2mspA1 THR 11 HB -0.09 0.27 -0.06 -0.04 4.32 4.40 2mspA1 THR 11 HG23 -0.20 -0.00 -0.21 -0.04 1.22 0.77 2mspA1 GLN 12 H -0.09 0.39 0.28 -0.55 8.47 8.51 2mspA1 GLN 12 HA -0.04 -0.05 0.83 -0.75 4.36 4.35 2mspA1 GLN 12 HB2 -0.05 -0.04 0.17 -0.04 2.15 2.19 2mspA1 GLN 12 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 2mspA1 GLN 12 HG2 -0.04 0.06 -0.14 -0.04 2.40 2.24 2mspA1 GLN 12 HG3 -0.05 -0.01 -0.43 -0.04 2.39 1.85 2mspA1 GLN 12 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 2mspA1 GLN 12 HE22 -0.03 0.02 -0.11 -0.04 7.69 7.53 2mspA1 PRO 13 HA -0.03 0.07 0.43 -0.51 4.44 4.40 2mspA1 PRO 13 HB2 -0.03 -0.22 0.06 -0.04 2.28 2.06 2mspA1 PRO 13 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.14 2mspA1 PRO 13 HG2 -0.04 0.15 0.16 -0.04 2.03 2.26 2mspA1 PRO 13 HG3 -0.03 -0.06 0.24 -0.04 2.03 2.14 2mspA1 PRO 13 HD2 -0.03 0.12 0.46 -0.04 3.68 4.18 2mspA1 PRO 13 HD3 -0.01 0.13 0.30 -0.04 3.65 4.02 2mspA1 GLY 14 H -0.02 0.08 0.12 -0.55 8.43 8.06 2mspA1 GLY 14 HA2 -0.04 0.20 0.87 -0.51 4.01 4.52 2mspA1 GLY 14 HA3 -0.03 0.07 0.40 -0.51 4.01 3.94 2mspA1 SER 15 H -0.02 0.00 0.02 -0.55 8.46 7.91 2mspA1 SER 15 HA -0.01 0.18 0.65 -0.75 4.49 4.56 2mspA1 SER 15 HB2 -0.01 -0.14 -0.22 -0.04 3.95 3.54 2mspA1 SER 15 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.77 2mspA1 LYS 16 H -0.02 0.07 0.24 -0.55 8.42 8.15 2mspA1 LYS 16 HA -0.02 0.19 0.40 -0.75 4.32 4.14 2mspA1 LYS 16 HB2 -0.02 -0.08 0.14 -0.04 1.87 1.88 2mspA1 LYS 16 HB3 -0.01 0.17 0.18 -0.04 1.79 2.09 2mspA1 LYS 16 HG2 -0.01 -0.02 -0.31 -0.04 1.46 1.08 2mspA1 LYS 16 HG3 -0.01 -0.07 -0.24 -0.04 1.46 1.10 2mspA1 LYS 16 HD2 -0.01 -0.04 -0.17 -0.04 1.69 1.43 2mspA1 LYS 16 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.58 2mspA1 LYS 16 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 2mspA1 LYS 16 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2mspA1 ILE 17 H -0.02 0.50 0.21 -0.55 8.25 8.38 2mspA1 ILE 17 HA -0.06 0.08 0.84 -0.75 4.18 4.28 2mspA1 ILE 17 HB -0.03 0.06 -0.55 -0.04 1.89 1.33 2mspA1 ILE 17 HG12 -0.15 -0.01 0.13 -0.04 1.49 1.42 2mspA1 ILE 17 HG13 -0.08 0.04 -0.07 -0.04 1.21 1.07 2mspA1 ILE 17 HG23 0.09 0.06 -0.19 -0.04 0.93 0.85 2mspA1 ILE 17 HD13 -0.40 -0.01 -0.27 -0.04 0.88 0.16 2mspA1 VAL 18 H -0.11 0.17 0.16 -0.55 8.24 7.91 2mspA1 VAL 18 HA 0.03 0.31 1.53 -0.75 4.13 5.25 2mspA1 VAL 18 HB 0.01 -0.03 0.00 -0.04 2.12 2.07 2mspA1 VAL 18 HG13 0.08 0.03 -0.17 -0.04 0.97 0.87 2mspA1 VAL 18 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2mspA1 PHE 19 H 0.22 0.89 0.39 -0.55 8.34 9.29 2mspA1 PHE 19 HA -0.02 0.20 1.08 -0.75 4.62 5.12 2mspA1 PHE 19 HB2 0.05 -0.06 0.09 -0.04 3.15 3.20 2mspA1 PHE 19 HB3 0.37 0.07 -0.07 -0.04 3.06 3.38 2mspA1 PHE 19 HD2 -0.00 0.01 -0.22 -0.04 7.28 7.02 2mspA1 PHE 19 HE2 -0.04 0.03 -0.27 -0.04 7.38 7.06 2mspA1 PHE 19 HZ -0.09 -0.00 -0.21 -0.04 7.32 6.98 2mspA1 ASN 20 H 0.33 0.20 0.16 -0.55 8.53 8.68 2mspA1 ASN 20 HA 0.16 0.06 0.84 -0.75 4.76 5.06 2mspA1 ASN 20 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2mspA1 ASN 20 HB3 0.00 0.07 0.08 -0.04 2.79 2.90 2mspA1 ASN 20 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 2mspA1 ASN 20 HD22 0.08 0.02 0.05 -0.04 7.74 7.85 2mspA1 ALA 21 H -0.14 0.59 0.32 -0.55 8.40 8.62 2mspA1 ALA 21 HA -1.31 -0.00 0.34 -0.75 4.34 2.61 2mspA1 ALA 21 HB3 -0.53 -0.03 0.18 -0.04 1.41 0.98 2mspA1 PRO 22 HA -0.46 0.03 0.40 -0.51 4.44 3.90 2mspA1 PRO 22 HB2 -0.12 -0.01 -0.08 -0.04 2.28 2.02 2mspA1 PRO 22 HB3 -0.14 0.06 0.08 -0.04 2.02 1.97 2mspA1 PRO 22 HG2 -0.07 -0.03 0.01 -0.04 2.03 1.91 2mspA1 PRO 22 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 2mspA1 PRO 22 HD2 -0.11 0.10 0.04 -0.04 3.68 3.67 2mspA1 PRO 22 HD3 -0.11 0.13 0.47 -0.04 3.65 4.11 2mspA1 TYR 23 H -0.32 0.14 0.07 -0.55 8.29 7.63 2mspA1 TYR 23 HA -0.05 0.28 0.75 -0.75 4.56 4.79 2mspA1 TYR 23 HB2 -0.61 -0.07 0.19 -0.04 3.06 2.53 2mspA1 TYR 23 HB3 -0.69 0.07 0.12 -0.04 2.98 2.43 2mspA1 TYR 23 HD2 -0.18 0.01 -0.11 -0.04 7.15 6.83 2mspA1 TYR 23 HE2 0.19 0.04 -0.40 -0.04 6.85 6.64 2mspA1 ASP 24 H 0.04 0.31 -0.10 -0.55 8.40 8.10 2mspA1 ASP 24 HA 0.01 0.20 0.99 -0.75 4.63 5.08 2mspA1 ASP 24 HB2 -0.00 0.03 -0.08 -0.04 2.71 2.61 2mspA1 ASP 24 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 2mspA1 ASP 25 H 0.11 0.16 0.12 -0.55 8.40 8.24 2mspA1 ASP 25 HA 0.07 0.14 0.49 -0.75 4.63 4.58 2mspA1 ASP 25 HB2 0.06 -0.04 -0.17 -0.04 2.71 2.52 2mspA1 ASP 25 HB3 0.10 0.09 -0.11 -0.04 2.70 2.74 2mspA1 LYS 26 H 0.09 0.14 0.13 -0.55 8.42 8.22 2mspA1 LYS 26 HA 0.17 0.43 0.95 -0.75 4.32 5.12 2mspA1 LYS 26 HB2 0.09 -0.03 0.08 -0.04 1.87 1.97 2mspA1 LYS 26 HB3 0.07 -0.06 0.18 -0.04 1.79 1.94 2mspA1 LYS 26 HG2 0.06 -0.02 -0.39 -0.04 1.46 1.07 2mspA1 LYS 26 HG3 0.11 0.03 -0.16 -0.04 1.46 1.39 2mspA1 LYS 26 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 2mspA1 LYS 26 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2mspA1 LYS 26 HE2 0.05 0.03 -0.14 -0.04 2.99 2.89 2mspA1 LYS 26 HE3 0.07 0.01 -0.11 -0.04 2.99 2.91 2mspA1 HIS 27 H 0.32 0.44 0.31 -0.55 8.41 8.94 2mspA1 HIS 27 HA 0.02 0.17 0.97 -0.75 4.63 5.02 2mspA1 HIS 27 HB2 0.16 0.05 0.02 -0.04 3.26 3.45 2mspA1 HIS 27 HB3 0.27 -0.03 0.04 -0.04 3.20 3.44 2mspA1 HIS 27 HD2 -0.04 -0.00 -0.02 -0.04 6.97 6.85 2mspA1 HIS 27 HE1 -0.53 -0.01 -0.02 -0.04 7.75 7.15 2mspA1 THR 28 H -0.81 0.15 0.13 -0.55 8.28 7.19 2mspA1 THR 28 HA 0.07 0.37 1.32 -0.75 4.39 5.40 2mspA1 THR 28 HB -0.13 -0.07 0.16 -0.04 4.32 4.23 2mspA1 THR 28 HG23 0.12 0.01 -0.23 -0.04 1.22 1.07 2mspA1 TYR 29 H 0.35 0.39 0.20 -0.55 8.29 8.67 2mspA1 TYR 29 HA 0.06 0.14 0.73 -0.75 4.56 4.74 2mspA1 TYR 29 HB2 -0.15 -0.01 0.03 -0.04 3.06 2.89 2mspA1 TYR 29 HB3 -0.08 -0.04 0.20 -0.04 2.98 3.02 2mspA1 TYR 29 HD2 -0.16 0.04 -0.03 -0.04 7.15 6.95 2mspA1 TYR 29 HE2 -0.04 -0.00 0.01 -0.04 6.85 6.78 2mspA1 HIS 30 H 0.27 0.16 0.24 -0.55 8.41 8.53 2mspA1 HIS 30 HA 0.02 0.25 1.17 -0.75 4.63 5.31 2mspA1 HIS 30 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.16 2mspA1 HIS 30 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.10 2mspA1 HIS 30 HD2 -0.02 -0.03 -0.11 -0.04 6.97 6.76 2mspA1 HIS 30 HE1 -0.06 0.03 -0.15 -0.04 7.75 7.52 2mspA1 ILE 31 H -0.03 0.64 0.39 -0.55 8.25 8.70 2mspA1 ILE 31 HA -0.01 0.39 1.19 -0.75 4.18 4.99 2mspA1 ILE 31 HB -0.11 -0.11 -0.06 -0.04 1.89 1.57 2mspA1 ILE 31 HG12 -0.02 0.17 -0.22 -0.04 1.49 1.39 2mspA1 ILE 31 HG13 -0.02 -0.07 -0.36 -0.04 1.21 0.72 2mspA1 ILE 31 HG23 -0.10 0.05 -0.14 -0.04 0.93 0.71 2mspA1 ILE 31 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.59 2mspA1 LYS 32 H -0.07 0.59 0.37 -0.55 8.42 8.76 2mspA1 LYS 32 HA -0.10 0.36 1.20 -0.75 4.32 5.03 2mspA1 LYS 32 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.88 2mspA1 LYS 32 HB3 -0.08 -0.06 0.05 -0.04 1.79 1.66 2mspA1 LYS 32 HG2 -0.07 0.10 -0.07 -0.04 1.46 1.38 2mspA1 LYS 32 HG3 -0.03 -0.04 -0.10 -0.04 1.46 1.25 2mspA1 LYS 32 HD2 -0.05 -0.04 -0.11 -0.04 1.69 1.45 2mspA1 LYS 32 HD3 -0.05 0.01 -0.15 -0.04 1.68 1.45 2mspA1 LYS 32 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.83 2mspA1 LYS 32 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2mspA1 ILE 33 H -0.22 0.77 0.40 -0.55 8.25 8.65 2mspA1 ILE 33 HA -0.27 0.35 1.13 -0.75 4.18 4.64 2mspA1 ILE 33 HB -0.62 -0.07 -0.01 -0.04 1.89 1.14 2mspA1 ILE 33 HG12 -0.44 0.02 -0.20 -0.04 1.49 0.83 2mspA1 ILE 33 HG13 -0.34 -0.07 -0.44 -0.04 1.21 0.32 2mspA1 ILE 33 HG23 -0.52 0.00 -0.16 -0.04 0.93 0.21 2mspA1 ILE 33 HD13 -0.86 -0.01 -0.21 -0.04 0.88 -0.24 2mspA1 THR 34 H -0.23 0.47 0.31 -0.55 8.28 8.28 2mspA1 THR 34 HA -0.13 0.28 1.15 -0.75 4.39 4.93 2mspA1 THR 34 HB -0.11 0.03 -0.16 -0.04 4.32 4.04 2mspA1 THR 34 HG23 -0.08 -0.03 -0.25 -0.04 1.22 0.81 2mspA1 ASN 35 H -0.08 0.73 0.13 -0.55 8.53 8.77 2mspA1 ASN 35 HA -0.12 0.05 0.63 -0.75 4.76 4.56 2mspA1 ASN 35 HB2 -0.02 -0.04 -0.03 -0.04 2.88 2.75 2mspA1 ASN 35 HB3 -0.01 -0.07 0.24 -0.04 2.79 2.91 2mspA1 ASN 35 HD21 0.05 0.13 -0.30 -0.04 7.03 6.87 2mspA1 ASN 35 HD22 0.05 0.48 -0.37 -0.04 7.74 7.85 2mspA1 ALA 36 H -0.09 0.37 0.41 -0.55 8.40 8.56 2mspA1 ALA 36 HA -0.03 0.05 0.41 -0.75 4.34 4.02 2mspA1 ALA 36 HB3 -0.02 0.06 -0.06 -0.04 1.41 1.34 2mspA1 GLY 37 H 0.01 0.02 -0.36 -0.55 8.43 7.55 2mspA1 GLY 37 HA2 0.04 -0.00 0.46 -0.51 4.01 4.00 2mspA1 GLY 37 HA3 0.06 0.00 0.27 -0.51 4.01 3.84 2mspA1 GLY 38 H 0.03 0.03 0.19 -0.55 8.43 8.14 2mspA1 GLY 38 HA2 0.01 0.17 0.66 -0.51 4.01 4.34 2mspA1 GLY 38 HA3 0.01 -0.00 0.32 -0.51 4.01 3.83 2mspA1 ARG 39 H 0.02 -0.02 0.10 -0.55 8.46 8.02 2mspA1 ARG 39 HA 0.00 0.20 0.95 -0.75 4.34 4.73 2mspA1 ARG 39 HB2 -0.00 0.05 0.08 -0.04 1.90 1.98 2mspA1 ARG 39 HB3 -0.02 -0.01 0.15 -0.04 1.80 1.87 2mspA1 ARG 39 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 2mspA1 ARG 39 HG3 0.00 -0.13 -0.04 -0.04 1.67 1.46 2mspA1 ARG 39 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 2mspA1 ARG 39 HD3 -0.03 0.03 0.03 -0.04 3.22 3.21 2mspA1 ARG 40 H -0.02 0.07 0.12 -0.55 8.46 8.09 2mspA1 ARG 40 HA 0.02 0.13 0.37 -0.75 4.34 4.11 2mspA1 ARG 40 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2mspA1 ARG 40 HB3 -0.07 0.00 -0.11 -0.04 1.80 1.58 2mspA1 ARG 40 HG2 0.02 0.04 -0.20 -0.04 1.67 1.49 2mspA1 ARG 40 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2mspA1 ARG 40 HD2 -0.05 0.01 -0.13 -0.04 3.22 3.01 2mspA1 ARG 40 HD3 0.01 -0.04 -0.17 -0.04 3.22 2.97 2mspA1 ILE 41 H 0.05 0.29 0.25 -0.55 8.25 8.30 2mspA1 ILE 41 HA 0.02 0.13 0.68 -0.75 4.18 4.26 2mspA1 ILE 41 HB 0.35 0.05 0.02 -0.04 1.89 2.26 2mspA1 ILE 41 HG12 0.13 0.10 -0.13 -0.04 1.49 1.54 2mspA1 ILE 41 HG13 0.29 -0.15 -0.25 -0.04 1.21 1.06 2mspA1 ILE 41 HG23 0.18 0.02 -0.28 -0.04 0.93 0.81 2mspA1 ILE 41 HD13 0.10 -0.01 -0.26 -0.04 0.88 0.67 2mspA1 GLY 42 H 0.17 0.80 0.35 -0.55 8.43 9.20 2mspA1 GLY 42 HA2 0.25 0.28 1.17 -0.51 4.01 5.19 2mspA1 GLY 42 HA3 0.33 -0.04 0.35 -0.51 4.01 4.14 2mspA1 TRP 43 H -0.32 0.81 0.44 -0.55 7.97 8.35 2mspA1 TRP 43 HA 0.48 0.42 1.27 -0.75 4.62 6.03 2mspA1 TRP 43 HB2 0.11 0.04 -0.04 -0.04 3.23 3.31 2mspA1 TRP 43 HB3 0.16 -0.03 -0.19 -0.04 3.23 3.13 2mspA1 TRP 43 HD1 0.04 0.00 -0.36 -0.04 7.22 6.87 2mspA1 TRP 43 HE1 0.00 0.01 -0.46 -0.04 10.20 9.72 2mspA1 TRP 43 HE3 -0.05 0.08 -0.54 -0.04 7.59 7.04 2mspA1 TRP 43 HZ2 -0.03 0.02 -0.30 -0.04 7.44 7.09 2mspA1 TRP 43 HZ3 -0.08 0.07 -0.42 -0.04 7.13 6.66 2mspA1 TRP 43 HH2 -0.06 0.18 -0.33 -0.04 7.19 6.95 2mspA1 ALA 44 H 0.36 0.88 0.44 -0.55 8.40 9.54 2mspA1 ALA 44 HA 0.03 0.11 0.55 -0.75 4.34 4.28 2mspA1 ALA 44 HB3 -0.58 0.02 0.28 -0.04 1.41 1.08 2mspA1 ILE 45 H 0.06 0.65 0.36 -0.55 8.25 8.77 2mspA1 ILE 45 HA 0.13 0.42 1.17 -0.75 4.18 5.15 2mspA1 ILE 45 HB 0.15 0.00 0.11 -0.04 1.89 2.11 2mspA1 ILE 45 HG12 0.49 -0.05 -0.25 -0.04 1.49 1.64 2mspA1 ILE 45 HG13 0.13 -0.02 -0.17 -0.04 1.21 1.11 2mspA1 ILE 45 HG23 0.06 -0.03 -0.36 -0.04 0.93 0.55 2mspA1 ILE 45 HD13 0.07 0.02 -0.18 -0.04 0.88 0.75 2mspA1 LYS 46 H 0.06 0.77 0.42 -0.55 8.42 9.11 2mspA1 LYS 46 HA 0.01 0.11 0.95 -0.75 4.32 4.65 2mspA1 LYS 46 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 2mspA1 LYS 46 HB3 0.02 -0.03 0.01 -0.04 1.79 1.76 2mspA1 LYS 46 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 2mspA1 LYS 46 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2mspA1 LYS 46 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2mspA1 LYS 46 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 2mspA1 LYS 46 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.82 2mspA1 LYS 46 HE3 0.00 0.13 -0.03 -0.04 2.99 3.04 2mspA1 THR 47 H 0.01 0.13 0.12 -0.55 8.28 7.99 2mspA1 THR 47 HA 0.00 0.36 1.08 -0.75 4.39 5.08 2mspA1 THR 47 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2mspA1 THR 47 HG23 0.01 0.03 -0.19 -0.04 1.22 1.04 2mspA1 THR 48 H -0.03 0.15 0.22 -0.55 8.28 8.08 2mspA1 THR 48 HA -0.02 0.28 0.99 -0.75 4.39 4.89 2mspA1 THR 48 HB -0.04 -0.06 0.14 -0.04 4.32 4.31 2mspA1 THR 48 HG23 -0.02 0.04 0.15 -0.04 1.22 1.35 2mspA1 ASN 49 H -0.03 0.09 -0.14 -0.55 8.53 7.90 2mspA1 ASN 49 HA -0.04 0.20 0.77 -0.75 4.76 4.94 2mspA1 ASN 49 HB2 -0.08 0.06 -0.18 -0.04 2.88 2.65 2mspA1 ASN 49 HB3 -0.08 -0.14 0.28 -0.04 2.79 2.81 2mspA1 ASN 49 HD21 -0.12 0.02 0.04 -0.04 7.03 6.93 2mspA1 ASN 49 HD22 -0.11 0.04 -0.02 -0.04 7.74 7.61 2mspA1 MET 50 H -0.02 0.24 -0.03 -0.55 8.47 8.11 2mspA1 MET 50 HA -0.01 0.11 0.35 -0.75 4.52 4.23 2mspA1 MET 50 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 2mspA1 MET 50 HB3 -0.01 0.06 0.08 -0.04 2.03 2.12 2mspA1 MET 50 HG2 -0.01 -0.12 0.01 -0.04 2.63 2.47 2mspA1 MET 50 HG3 -0.01 0.04 0.01 -0.04 2.56 2.56 2mspA1 MET 50 HE3 -0.00 0.02 0.02 -0.04 2.10 2.10 2mspA1 ARG 51 H -0.03 -0.08 -0.38 -0.55 8.46 7.42 2mspA1 ARG 51 HA -0.01 0.12 0.39 -0.75 4.34 4.08 2mspA1 ARG 51 HB2 -0.05 -0.07 0.07 -0.04 1.90 1.81 2mspA1 ARG 51 HB3 -0.03 0.05 0.00 -0.04 1.80 1.78 2mspA1 ARG 51 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 2mspA1 ARG 51 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2mspA1 ARG 51 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2mspA1 ARG 51 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.19 2mspA1 ARG 52 H -0.06 -0.07 -0.10 -0.55 8.46 7.67 2mspA1 ARG 52 HA -0.03 0.10 0.55 -0.75 4.34 4.20 2mspA1 ARG 52 HB2 -0.18 -0.08 0.08 -0.04 1.90 1.68 2mspA1 ARG 52 HB3 -0.14 -0.05 0.15 -0.04 1.80 1.71 2mspA1 ARG 52 HG2 -0.13 -0.02 -0.07 -0.04 1.67 1.41 2mspA1 ARG 52 HG3 -0.25 0.07 -0.03 -0.04 1.67 1.42 2mspA1 ARG 52 HD2 -0.35 -0.04 -0.03 -0.04 3.22 2.76 2mspA1 ARG 52 HD3 -0.91 0.02 -0.07 -0.04 3.22 2.22 2mspA1 LEU 53 H -0.04 0.25 0.17 -0.55 8.37 8.20 2mspA1 LEU 53 HA 0.05 0.40 0.78 -0.75 4.35 4.82 2mspA1 LEU 53 HB2 -0.00 -0.11 -0.03 -0.04 1.64 1.45 2mspA1 LEU 53 HB3 0.03 0.06 0.17 -0.04 1.64 1.85 2mspA1 LEU 53 HG -0.08 -0.09 0.14 -0.04 1.64 1.57 2mspA1 LEU 53 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2mspA1 LEU 53 HD23 -0.12 -0.04 -0.22 -0.04 0.89 0.47 2mspA1 GLY 54 H 0.07 0.25 0.29 -0.55 8.43 8.50 2mspA1 GLY 54 HA2 0.03 0.07 0.66 -0.51 4.01 4.27 2mspA1 GLY 54 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 2mspA1 VAL 55 H 0.03 0.18 0.17 -0.55 8.24 8.07 2mspA1 VAL 55 HA 0.03 0.48 1.15 -0.75 4.13 5.04 2mspA1 VAL 55 HB 0.05 -0.02 -0.15 -0.04 2.12 1.96 2mspA1 VAL 55 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 2mspA1 VAL 55 HG23 0.04 -0.00 -0.35 -0.04 0.95 0.60 2mspA1 ASP 56 H 0.03 0.25 -0.05 -0.55 8.40 8.09 2mspA1 ASP 56 HA 0.04 -0.13 0.40 -0.75 4.63 4.19 2mspA1 ASP 56 HB2 0.02 0.20 0.23 -0.04 2.71 3.11 2mspA1 ASP 56 HB3 0.01 0.02 -0.16 -0.04 2.70 2.53 2mspA1 PRO 57 HA 0.05 0.14 0.44 -0.51 4.44 4.55 2mspA1 PRO 57 HB2 0.08 0.03 -0.03 -0.04 2.28 2.31 2mspA1 PRO 57 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 2mspA1 PRO 57 HG2 0.38 -0.00 -0.03 -0.04 2.03 2.34 2mspA1 PRO 57 HG3 0.14 0.06 0.08 -0.04 2.03 2.27 2mspA1 PRO 57 HD2 0.10 0.04 0.25 -0.04 3.68 4.03 2mspA1 PRO 57 HD3 0.06 0.18 0.34 -0.04 3.65 4.18 2mspA1 PRO 58 HA 0.12 0.11 0.37 -0.51 4.44 4.53 2mspA1 PRO 58 HB2 -0.09 0.03 0.03 -0.04 2.28 2.21 2mspA1 PRO 58 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2mspA1 PRO 58 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 2mspA1 PRO 58 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 2mspA1 PRO 58 HD2 -0.03 0.14 0.24 -0.04 3.68 3.98 2mspA1 PRO 58 HD3 0.02 0.12 0.23 -0.04 3.65 3.97 2mspA1 SER 59 H -0.31 0.21 -0.13 -0.55 8.46 7.68 2mspA1 SER 59 HA -1.65 0.18 0.68 -0.75 4.49 2.95 2mspA1 SER 59 HB2 -1.71 0.04 0.05 -0.04 3.95 2.28 2mspA1 SER 59 HB3 -0.75 0.09 -0.08 -0.04 3.93 3.15 2mspA1 GLY 60 H -2.32 0.79 0.40 -0.55 8.43 6.76 2mspA1 GLY 60 HA2 -0.36 0.02 0.60 -0.51 4.01 3.76 2mspA1 GLY 60 HA3 -0.46 0.07 0.27 -0.51 4.01 3.38 2mspA1 VAL 61 H 0.06 0.22 0.19 -0.55 8.24 8.16 2mspA1 VAL 61 HA 0.14 0.47 1.15 -0.75 4.13 5.13 2mspA1 VAL 61 HB 0.13 -0.03 0.02 -0.04 2.12 2.19 2mspA1 VAL 61 HG13 0.06 0.03 -0.13 -0.04 0.97 0.88 2mspA1 VAL 61 HG23 0.28 -0.04 -0.21 -0.04 0.95 0.94 2mspA1 LEU 62 H 0.19 0.55 0.25 -0.55 8.37 8.82 2mspA1 LEU 62 HA 0.14 0.14 1.01 -0.75 4.35 4.89 2mspA1 LEU 62 HB2 0.22 -0.04 -0.08 -0.04 1.64 1.70 2mspA1 LEU 62 HB3 0.08 0.20 -0.21 -0.04 1.64 1.67 2mspA1 LEU 62 HG 0.10 -0.00 -0.30 -0.04 1.64 1.39 2mspA1 LEU 62 HD13 0.64 0.10 -0.57 -0.04 0.93 1.05 2mspA1 LEU 62 HD23 -0.12 -0.01 -0.32 -0.04 0.89 0.40 2mspA1 ASP 63 H 0.06 0.09 0.08 -0.55 8.40 8.09 2mspA1 ASP 63 HA 0.03 0.00 0.40 -0.75 4.63 4.31 2mspA1 ASP 63 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 2mspA1 ASP 63 HB3 0.02 0.18 0.17 -0.04 2.70 3.03 2mspA1 PRO 64 HA 0.01 0.18 0.58 -0.51 4.44 4.71 2mspA1 PRO 64 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 2mspA1 PRO 64 HB3 0.01 0.17 -0.24 -0.04 2.02 1.93 2mspA1 PRO 64 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 2mspA1 PRO 64 HG3 0.01 0.19 -0.19 -0.04 2.03 2.01 2mspA1 PRO 64 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2mspA1 PRO 64 HD3 0.01 0.02 0.01 -0.04 3.65 3.66 2mspA1 SER 65 H -0.01 0.79 0.29 -0.55 8.46 8.98 2mspA1 SER 65 HA -0.02 0.04 0.32 -0.75 4.49 4.08 2mspA1 SER 65 HB2 0.00 0.16 -0.23 -0.04 3.95 3.84 2mspA1 SER 65 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 2mspA1 GLU 66 H 0.00 0.10 -1.16 -0.55 8.60 7.00 2mspA1 GLU 66 HA 0.00 0.10 0.55 -0.75 4.29 4.19 2mspA1 GLU 66 HB2 0.02 0.03 -0.14 -0.04 2.09 1.96 2mspA1 GLU 66 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.87 2mspA1 GLU 66 HG2 0.03 0.02 0.11 -0.04 2.34 2.47 2mspA1 GLU 66 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 2mspA1 LYS 67 H -0.00 0.20 0.20 -0.55 8.42 8.26 2mspA1 LYS 67 HA -0.07 0.18 0.86 -0.75 4.32 4.54 2mspA1 LYS 67 HB2 -0.06 0.02 0.01 -0.04 1.87 1.80 2mspA1 LYS 67 HB3 -0.06 0.00 -0.02 -0.04 1.79 1.67 2mspA1 LYS 67 HG2 -0.02 0.07 -0.15 -0.04 1.46 1.32 2mspA1 LYS 67 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 2mspA1 LYS 67 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 2mspA1 LYS 67 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2mspA1 LYS 67 HE2 -0.03 0.04 -0.25 -0.04 2.99 2.70 2mspA1 LYS 67 HE3 -0.03 -0.01 -0.13 -0.04 2.99 2.78 2mspA1 VAL 68 H -0.13 0.76 0.39 -0.55 8.24 8.71 2mspA1 VAL 68 HA -0.02 0.21 1.03 -0.75 4.13 4.60 2mspA1 VAL 68 HB 0.05 0.03 -0.29 -0.04 2.12 1.87 2mspA1 VAL 68 HG13 -0.32 -0.00 -0.18 -0.04 0.97 0.42 2mspA1 VAL 68 HG23 0.08 0.02 -0.00 -0.04 0.95 1.00 2mspA1 LEU 69 H -0.01 0.20 0.18 -0.55 8.37 8.19 2mspA1 LEU 69 HA -0.07 0.44 1.26 -0.75 4.35 5.23 2mspA1 LEU 69 HB2 0.00 -0.05 0.00 -0.04 1.64 1.55 2mspA1 LEU 69 HB3 0.01 -0.01 0.19 -0.04 1.64 1.79 2mspA1 LEU 69 HG 0.06 0.08 -0.10 -0.04 1.64 1.64 2mspA1 LEU 69 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 2mspA1 LEU 69 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2mspA1 MET 70 H -0.13 0.54 0.33 -0.55 8.47 8.66 2mspA1 MET 70 HA -0.08 0.41 1.63 -0.75 4.52 5.73 2mspA1 MET 70 HB2 0.02 0.09 -0.18 -0.04 2.15 2.04 2mspA1 MET 70 HB3 -0.11 -0.07 -0.11 -0.04 2.03 1.70 2mspA1 MET 70 HG2 -0.07 -0.03 -0.72 -0.04 2.63 1.77 2mspA1 MET 70 HG3 0.01 -0.11 -0.30 -0.04 2.56 2.12 2mspA1 MET 70 HE3 0.02 -0.00 -0.21 -0.04 2.10 1.87 2mspA1 ALA 71 H -0.11 0.66 0.37 -0.55 8.40 8.78 2mspA1 ALA 71 HA -0.35 0.20 1.08 -0.75 4.34 4.51 2mspA1 ALA 71 HB3 -0.27 0.01 0.04 -0.04 1.41 1.15 2mspA1 VAL 72 H 0.01 0.35 0.17 -0.55 8.24 8.22 2mspA1 VAL 72 HA 0.07 0.33 0.92 -0.75 4.13 4.70 2mspA1 VAL 72 HB 0.18 -0.09 -0.04 -0.04 2.12 2.12 2mspA1 VAL 72 HG13 0.23 0.02 -0.09 -0.04 0.97 1.09 2mspA1 VAL 72 HG23 0.05 -0.00 -0.18 -0.04 0.95 0.78 2mspA1 SER 73 H 0.13 0.37 0.42 -0.55 8.46 8.83 2mspA1 SER 73 HA 0.21 0.36 1.14 -0.75 4.49 5.44 2mspA1 SER 73 HB2 0.10 -0.02 -0.09 -0.04 3.95 3.90 2mspA1 SER 73 HB3 0.11 -0.01 -0.01 -0.04 3.93 3.97 2mspA1 CYS 74 H 0.26 0.44 0.24 -0.55 8.50 8.89 2mspA1 CYS 74 HA 0.19 0.19 0.85 -0.75 4.58 5.06 2mspA1 CYS 74 HB2 0.73 -0.01 -0.23 -0.04 2.97 3.41 2mspA1 CYS 74 HB3 0.62 -0.06 0.13 -0.04 2.97 3.61 2mspA1 ASP 75 H 0.12 0.42 0.19 -0.55 8.40 8.59 2mspA1 ASP 75 HA 0.15 0.02 0.70 -0.75 4.63 4.75 2mspA1 ASP 75 HB2 0.08 0.15 0.18 -0.04 2.71 3.08 2mspA1 ASP 75 HB3 0.10 0.09 0.05 -0.04 2.70 2.90 2mspA1 THR 76 H 0.13 0.03 0.01 -0.55 8.28 7.90 2mspA1 THR 76 HA 0.16 0.08 0.26 -0.75 4.39 4.14 2mspA1 THR 76 HB 0.07 0.00 -0.08 -0.04 4.32 4.27 2mspA1 THR 76 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.15 2mspA1 PHE 77 H -0.06 0.43 0.26 -0.55 8.34 8.42 2mspA1 PHE 77 HA -0.00 0.08 0.33 -0.75 4.62 4.27 2mspA1 PHE 77 HB2 -0.07 -0.19 0.18 -0.04 3.15 3.03 2mspA1 PHE 77 HB3 -0.05 0.34 -0.07 -0.04 3.06 3.24 2mspA1 PHE 77 HD2 -0.11 0.10 -0.25 -0.04 7.28 6.98 2mspA1 PHE 77 HE2 -0.45 0.04 -0.12 -0.04 7.38 6.80 2mspA1 PHE 77 HZ -1.39 0.01 -0.09 -0.04 7.32 5.80 2mspA1 ASN 78 H 0.46 0.18 0.05 -0.55 8.53 8.67 2mspA1 ASN 78 HA -0.04 0.27 1.01 -0.75 4.76 5.24 2mspA1 ASN 78 HB2 0.05 0.14 -0.12 -0.04 2.88 2.90 2mspA1 ASN 78 HB3 0.08 -0.02 0.21 -0.04 2.79 3.02 2mspA1 ASN 78 HD21 0.01 0.04 0.04 -0.04 7.03 7.07 2mspA1 ASN 78 HD22 0.02 0.06 0.02 -0.04 7.74 7.81 2mspA1 ALA 79 H -0.22 0.24 -0.04 -0.55 8.40 7.83 2mspA1 ALA 79 HA 0.20 0.07 0.12 -0.75 4.34 3.99 2mspA1 ALA 79 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 2mspA1 ALA 80 H 0.03 -0.08 -0.95 -0.55 8.40 6.85 2mspA1 ALA 80 HA 0.02 0.11 0.56 -0.75 4.34 4.28 2mspA1 ALA 80 HB3 0.01 -0.03 0.05 -0.04 1.41 1.41 2mspA1 THR 81 H 0.04 0.20 0.23 -0.55 8.28 8.21 2mspA1 THR 81 HA 0.01 0.17 0.70 -0.75 4.39 4.52 2mspA1 THR 81 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 2mspA1 THR 81 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2mspA1 GLU 82 H 0.05 0.15 -0.16 -0.55 8.60 8.09 2mspA1 GLU 82 HA -0.02 0.22 0.78 -0.75 4.29 4.51 2mspA1 GLU 82 HB2 -0.15 0.08 -0.05 -0.04 2.09 1.94 2mspA1 GLU 82 HB3 -0.09 -0.03 0.11 -0.04 1.99 1.93 2mspA1 GLU 82 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.15 2mspA1 GLU 82 HG3 0.11 -0.08 -0.06 -0.04 2.34 2.27 2mspA1 ASP 83 H -0.07 0.08 0.14 -0.55 8.40 8.00 2mspA1 ASP 83 HA -0.02 0.18 0.68 -0.75 4.63 4.71 2mspA1 ASP 83 HB2 -0.03 0.08 0.11 -0.04 2.71 2.84 2mspA1 ASP 83 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 2mspA1 LEU 84 H 0.01 0.12 0.21 -0.55 8.37 8.17 2mspA1 LEU 84 HA 0.06 0.22 0.87 -0.75 4.35 4.75 2mspA1 LEU 84 HB2 0.16 0.03 0.05 -0.04 1.64 1.84 2mspA1 LEU 84 HB3 0.08 -0.02 0.12 -0.04 1.64 1.77 2mspA1 LEU 84 HG -0.07 -0.06 -0.86 -0.04 1.64 0.60 2mspA1 LEU 84 HD13 0.05 0.05 -0.01 -0.04 0.93 0.98 2mspA1 LEU 84 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 2mspA1 ASN 85 H 0.03 0.01 0.16 -0.55 8.53 8.19 2mspA1 ASN 85 HA 0.05 0.29 0.94 -0.75 4.76 5.29 2mspA1 ASN 85 HB2 0.02 0.03 0.03 -0.04 2.88 2.92 2mspA1 ASN 85 HB3 0.02 0.07 0.16 -0.04 2.79 3.00 2mspA1 ASN 85 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2mspA1 ASN 85 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 2mspA1 ASN 86 H 0.02 -0.04 -0.18 -0.55 8.53 7.78 2mspA1 ASN 86 HA -0.01 0.37 1.05 -0.75 4.76 5.42 2mspA1 ASN 86 HB2 -0.01 -0.06 0.05 -0.04 2.88 2.82 2mspA1 ASN 86 HB3 -0.01 0.04 0.16 -0.04 2.79 2.94 2mspA1 ASN 86 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 2mspA1 ASN 86 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 2mspA1 ASP 87 H -0.02 0.22 -0.23 -0.55 8.40 7.82 2mspA1 ASP 87 HA -0.05 0.22 1.04 -0.75 4.63 5.08 2mspA1 ASP 87 HB2 -0.13 0.06 0.03 -0.04 2.71 2.63 2mspA1 ASP 87 HB3 -0.13 -0.03 0.08 -0.04 2.70 2.58 2mspA1 ARG 88 H -0.05 0.12 0.21 -0.55 8.46 8.18 2mspA1 ARG 88 HA -0.04 0.09 0.70 -0.75 4.34 4.33 2mspA1 ARG 88 HB2 -0.02 0.00 -0.38 -0.04 1.90 1.46 2mspA1 ARG 88 HB3 -0.01 0.00 -0.27 -0.04 1.80 1.48 2mspA1 ARG 88 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.46 2mspA1 ARG 88 HG3 -0.02 0.04 0.00 -0.04 1.67 1.66 2mspA1 ARG 88 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.04 2mspA1 ARG 88 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.10 2mspA1 ILE 89 H -0.01 0.56 0.20 -0.55 8.25 8.45 2mspA1 ILE 89 HA 0.00 0.22 1.32 -0.75 4.18 4.97 2mspA1 ILE 89 HB -0.00 0.09 -0.01 -0.04 1.89 1.93 2mspA1 ILE 89 HG12 0.01 0.00 0.03 -0.04 1.49 1.49 2mspA1 ILE 89 HG13 -0.00 -0.04 -0.21 -0.04 1.21 0.91 2mspA1 ILE 89 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 2mspA1 ILE 89 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 2mspA1 CYS 90 H 0.03 0.97 0.39 -0.55 8.50 9.33 2mspA1 CYS 90 HA 0.06 0.38 1.68 -0.75 4.58 5.95 2mspA1 CYS 90 HB2 0.04 -0.05 -0.13 -0.04 2.97 2.79 2mspA1 CYS 90 HB3 0.05 -0.07 0.06 -0.04 2.97 2.97 2mspA1 ILE 91 H 0.14 0.73 0.38 -0.55 8.25 8.95 2mspA1 ILE 91 HA 0.19 0.26 1.15 -0.75 4.18 5.02 2mspA1 ILE 91 HB 0.14 0.01 0.13 -0.04 1.89 2.12 2mspA1 ILE 91 HG12 0.03 0.02 -0.41 -0.04 1.49 1.10 2mspA1 ILE 91 HG13 -0.00 0.03 -0.26 -0.04 1.21 0.93 2mspA1 ILE 91 HG23 0.08 -0.01 -0.29 -0.04 0.93 0.67 2mspA1 ILE 91 HD13 -0.20 -0.01 -0.22 -0.04 0.88 0.41 2mspA1 GLU 92 H 0.32 0.74 0.41 -0.55 8.60 9.53 2mspA1 GLU 92 HA 0.39 0.44 1.17 -0.75 4.29 5.53 2mspA1 GLU 92 HB2 0.12 0.05 0.12 -0.04 2.09 2.34 2mspA1 GLU 92 HB3 0.35 -0.02 -0.06 -0.04 1.99 2.22 2mspA1 GLU 92 HG2 0.16 0.07 -0.08 -0.04 2.34 2.46 2mspA1 GLU 92 HG3 0.14 -0.07 -0.20 -0.04 2.34 2.17 2mspA1 TRP 93 H 0.17 0.67 0.41 -0.55 7.97 8.66 2mspA1 TRP 93 HA 0.53 0.26 0.90 -0.75 4.62 5.56 2mspA1 TRP 93 HB2 0.26 0.09 0.12 -0.04 3.23 3.66 2mspA1 TRP 93 HB3 0.33 -0.06 -0.18 -0.04 3.23 3.27 2mspA1 TRP 93 HD1 0.07 -0.03 -0.22 -0.04 7.22 7.00 2mspA1 TRP 93 HE1 0.03 0.78 -0.03 -0.04 10.20 10.94 2mspA1 TRP 93 HE3 0.14 -0.16 -0.49 -0.04 7.59 7.04 2mspA1 TRP 93 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 2mspA1 TRP 93 HZ3 0.05 0.04 -0.33 -0.04 7.13 6.85 2mspA1 TRP 93 HH2 0.03 0.08 -0.24 -0.04 7.19 7.01 2mspA1 THR 94 H 0.28 0.60 0.44 -0.55 8.28 9.05 2mspA1 THR 94 HA -0.20 0.08 0.71 -0.75 4.39 4.23 2mspA1 THR 94 HB -0.35 0.07 0.11 -0.04 4.32 4.11 2mspA1 THR 94 HG23 -0.69 0.02 -0.15 -0.04 1.22 0.35 2mspA1 ASN 95 H -0.12 0.16 0.19 -0.55 8.53 8.22 2mspA1 ASN 95 HA -0.05 0.20 0.55 -0.75 4.76 4.70 2mspA1 ASN 95 HB2 -0.10 0.01 0.04 -0.04 2.88 2.79 2mspA1 ASN 95 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 2mspA1 ASN 95 HD21 0.02 -0.05 0.08 -0.04 7.03 7.04 2mspA1 ASN 95 HD22 -0.00 0.02 0.06 -0.04 7.74 7.77 2mspA1 THR 96 H -0.18 0.19 -0.00 -0.55 8.28 7.74 2mspA1 THR 96 HA -0.68 0.34 1.19 -0.75 4.39 4.49 2mspA1 THR 96 HB -0.45 0.07 -0.19 -0.04 4.32 3.71 2mspA1 THR 96 HG23 -1.46 -0.01 -0.15 -0.04 1.22 -0.43 2mspA1 PRO 97 HA -0.08 0.04 0.35 -0.51 4.44 4.23 2mspA1 PRO 97 HB2 0.06 -0.03 -0.10 -0.04 2.28 2.17 2mspA1 PRO 97 HB3 0.05 0.06 0.06 -0.04 2.02 2.14 2mspA1 PRO 97 HG2 0.40 -0.00 0.05 -0.04 2.03 2.44 2mspA1 PRO 97 HG3 0.27 0.07 0.07 -0.04 2.03 2.39 2mspA1 PRO 97 HD2 -1.18 0.06 0.18 -0.04 3.68 2.70 2mspA1 PRO 97 HD3 -0.71 0.29 0.19 -0.04 3.65 3.38 2mspA1 ASP 98 H -0.04 0.12 0.14 -0.55 8.40 8.08 2mspA1 ASP 98 HA -0.04 0.08 0.31 -0.75 4.63 4.24 2mspA1 ASP 98 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 2mspA1 ASP 98 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2mspA1 GLY 99 H 0.01 0.04 -0.58 -0.55 8.43 7.36 2mspA1 GLY 99 HA2 0.01 0.17 0.92 -0.51 4.01 4.60 2mspA1 GLY 99 HA3 0.02 -0.06 0.34 -0.51 4.01 3.80 2mspA1 ALA 100 H 0.00 0.18 0.00 -0.55 8.40 8.04 2mspA1 ALA 100 HA 0.11 0.20 1.10 -0.75 4.34 4.99 2mspA1 ALA 100 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 2mspA1 ALA 101 H 0.19 0.17 0.16 -0.55 8.40 8.37 2mspA1 ALA 101 HA 0.08 0.14 0.81 -0.75 4.34 4.61 2mspA1 ALA 101 HB3 0.08 0.02 -0.01 -0.04 1.41 1.47 2mspA1 LYS 102 H 0.08 0.17 0.09 -0.55 8.42 8.21 2mspA1 LYS 102 HA 0.13 0.04 0.41 -0.75 4.32 4.15 2mspA1 LYS 102 HB2 0.06 0.00 0.19 -0.04 1.87 2.08 2mspA1 LYS 102 HB3 0.08 0.02 0.16 -0.04 1.79 2.00 2mspA1 LYS 102 HG2 0.09 0.01 -0.04 -0.04 1.46 1.48 2mspA1 LYS 102 HG3 0.07 0.00 -0.06 -0.04 1.46 1.43 2mspA1 LYS 102 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2mspA1 LYS 102 HD3 0.05 0.00 0.04 -0.04 1.68 1.73 2mspA1 LYS 102 HE2 0.07 0.04 0.00 -0.04 2.99 3.06 2mspA1 LYS 102 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.89 2mspA1 GLN 103 H 0.29 0.49 0.24 -0.55 8.47 8.93 2mspA1 GLN 103 HA 0.12 -0.03 0.37 -0.75 4.36 4.07 2mspA1 GLN 103 HB2 0.06 0.15 -0.06 -0.04 2.15 2.26 2mspA1 GLN 103 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.92 2mspA1 GLN 103 HG2 0.03 0.07 0.01 -0.04 2.40 2.46 2mspA1 GLN 103 HG3 0.04 -0.00 0.11 -0.04 2.39 2.49 2mspA1 GLN 103 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.90 2mspA1 GLN 103 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2mspA1 PHE 104 H 0.23 0.12 0.07 -0.55 8.34 8.21 2mspA1 PHE 104 HA 0.53 0.07 0.53 -0.75 4.62 4.99 2mspA1 PHE 104 HB2 -0.04 -0.03 -0.04 -0.04 3.15 3.00 2mspA1 PHE 104 HB3 -0.08 0.01 0.01 -0.04 3.06 2.96 2mspA1 PHE 104 HD2 0.11 0.00 -0.14 -0.04 7.28 7.21 2mspA1 PHE 104 HE2 0.31 -0.01 -0.20 -0.04 7.38 7.44 2mspA1 PHE 104 HZ -0.11 0.05 -0.21 -0.04 7.32 7.00 2mspA1 ARG 105 H -2.30 0.20 0.11 -0.55 8.46 5.92 2mspA1 ARG 105 HA -0.79 0.13 0.86 -0.75 4.34 3.79 2mspA1 ARG 105 HB2 -2.79 0.07 0.14 -0.04 1.90 -0.73 2mspA1 ARG 105 HB3 -1.25 -0.11 0.07 -0.04 1.80 0.47 2mspA1 ARG 105 HG2 -0.48 0.00 0.02 -0.04 1.67 1.18 2mspA1 ARG 105 HG3 -0.54 0.16 -0.30 -0.04 1.67 0.95 2mspA1 ARG 105 HD2 -0.22 0.03 -0.02 -0.04 3.22 2.98 2mspA1 ARG 105 HD3 -0.44 -0.04 0.01 -0.04 3.22 2.70 2mspA1 ARG 106 H -0.44 0.25 0.04 -0.55 8.46 7.76 2mspA1 ARG 106 HA -0.13 0.09 0.26 -0.75 4.34 3.80 2mspA1 ARG 106 HB2 0.02 0.06 0.05 -0.04 1.90 2.00 2mspA1 ARG 106 HB3 -0.11 -0.00 0.09 -0.04 1.80 1.74 2mspA1 ARG 106 HG2 -0.04 0.02 -0.10 -0.04 1.67 1.50 2mspA1 ARG 106 HG3 -0.03 0.02 -0.82 -0.04 1.67 0.80 2mspA1 ARG 106 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.11 2mspA1 ARG 106 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 2mspA1 GLU 107 H -0.34 0.06 -0.42 -0.55 8.60 7.35 2mspA1 GLU 107 HA -0.05 0.04 0.37 -0.75 4.29 3.89 2mspA1 GLU 107 HB2 -0.39 0.02 -0.00 -0.04 2.09 1.68 2mspA1 GLU 107 HB3 -0.12 0.05 -0.03 -0.04 1.99 1.85 2mspA1 GLU 107 HG2 -0.13 0.05 -0.00 -0.04 2.34 2.22 2mspA1 GLU 107 HG3 -0.13 -0.01 0.01 -0.04 2.34 2.18 2mspA1 TRP 108 H -0.38 0.55 -0.16 -0.55 7.97 7.43 2mspA1 TRP 108 HA -0.11 -0.01 0.24 -0.75 4.62 3.98 2mspA1 TRP 108 HB2 -0.14 0.02 0.01 -0.04 3.23 3.07 2mspA1 TRP 108 HB3 -0.26 0.08 -0.00 -0.04 3.23 3.00 2mspA1 TRP 108 HD1 -0.10 -0.01 0.04 -0.04 7.22 7.11 2mspA1 TRP 108 HE1 -0.07 -0.03 0.05 -0.04 10.20 10.11 2mspA1 TRP 108 HE3 -0.41 0.07 -0.04 -0.04 7.59 7.18 2mspA1 TRP 108 HZ2 -0.06 -0.04 0.07 -0.04 7.44 7.37 2mspA1 TRP 108 HZ3 -0.02 -0.02 0.06 -0.04 7.13 7.11 2mspA1 TRP 108 HH2 -0.03 0.27 0.07 -0.04 7.19 7.46 2mspA1 PHE 109 H 0.39 0.44 -0.62 -0.55 8.34 7.99 2mspA1 PHE 109 HA 0.10 0.13 0.46 -0.75 4.62 4.56 2mspA1 PHE 109 HB2 0.10 0.05 0.07 -0.04 3.15 3.33 2mspA1 PHE 109 HB3 0.09 -0.02 -0.10 -0.04 3.06 2.99 2mspA1 PHE 109 HD2 0.16 0.02 -0.12 -0.04 7.28 7.30 2mspA1 PHE 109 HE2 0.51 -0.07 -0.28 -0.04 7.38 7.49 2mspA1 PHE 109 HZ 0.39 0.12 -0.28 -0.04 7.32 7.51 2mspA1 GLN 110 H 0.17 0.10 0.06 -0.55 8.47 8.25 2mspA1 GLN 110 HA 0.08 -0.02 0.35 -0.75 4.36 4.02 2mspA1 GLN 110 HB2 0.03 0.01 0.19 -0.04 2.15 2.34 2mspA1 GLN 110 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.89 2mspA1 GLN 110 HG2 0.03 -0.00 0.00 -0.04 2.40 2.39 2mspA1 GLN 110 HG3 0.06 -0.00 -0.01 -0.04 2.39 2.40 2mspA1 GLN 110 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2mspA1 GLN 110 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 2mspA1 GLY 111 H 0.05 0.33 -0.21 -0.55 8.43 8.05 2mspA1 GLY 111 HA2 0.02 -0.09 0.26 -0.51 4.01 3.68 2mspA1 GLY 111 HA3 0.03 -0.00 0.21 -0.51 4.01 3.74 2mspA1 ASP 112 H 0.01 -0.00 0.13 -0.55 8.40 7.99 2mspA1 ASP 112 HA 0.00 0.29 1.02 -0.75 4.63 5.19 2mspA1 ASP 112 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 2mspA1 ASP 112 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 2mspA1 GLY 113 H -0.02 0.20 0.15 -0.55 8.43 8.22 2mspA1 GLY 113 HA2 -0.03 0.04 0.19 -0.51 4.01 3.69 2mspA1 GLY 113 HA3 -0.04 0.15 0.66 -0.51 4.01 4.27 2mspA1 MET 114 H -0.08 0.18 0.10 -0.55 8.47 8.11 2mspA1 MET 114 HA -0.07 0.22 1.19 -0.75 4.52 5.11 2mspA1 MET 114 HB2 -0.08 0.01 -0.07 -0.04 2.15 1.98 2mspA1 MET 114 HB3 -0.12 -0.02 -0.09 -0.04 2.03 1.76 2mspA1 MET 114 HG2 -0.08 -0.00 0.03 -0.04 2.63 2.54 2mspA1 MET 114 HG3 -0.06 0.08 -0.00 -0.04 2.56 2.53 2mspA1 MET 114 HE3 -0.05 0.02 -0.34 -0.04 2.10 1.68 2mspA1 VAL 115 H -0.09 0.23 0.16 -0.55 8.24 7.98 2mspA1 VAL 115 HA -0.20 0.22 0.96 -0.75 4.13 4.36 2mspA1 VAL 115 HB -0.00 0.01 -0.10 -0.04 2.12 1.98 2mspA1 VAL 115 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.83 2mspA1 VAL 115 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 2mspA1 ARG 116 H -0.55 0.75 0.40 -0.55 8.46 8.51 2mspA1 ARG 116 HA -0.42 0.10 0.87 -0.75 4.34 4.13 2mspA1 ARG 116 HB2 -1.38 0.07 0.13 -0.04 1.90 0.67 2mspA1 ARG 116 HB3 -3.30 -0.05 -0.14 -0.04 1.80 -1.73 2mspA1 ARG 116 HG2 -0.44 -0.00 0.04 -0.04 1.67 1.22 2mspA1 ARG 116 HG3 -0.37 -0.01 0.02 -0.04 1.67 1.27 2mspA1 ARG 116 HD2 -0.30 -0.02 -0.16 -0.04 3.22 2.70 2mspA1 ARG 116 HD3 0.14 -0.02 -0.14 -0.04 3.22 3.16 2mspA1 ARG 117 H -0.25 0.21 0.25 -0.55 8.46 8.12 2mspA1 ARG 117 HA 0.18 0.50 1.37 -0.75 4.34 5.64 2mspA1 ARG 117 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.82 2mspA1 ARG 117 HB3 0.10 -0.04 -0.05 -0.04 1.80 1.77 2mspA1 ARG 117 HG2 0.11 0.01 -0.14 -0.04 1.67 1.60 2mspA1 ARG 117 HG3 0.01 0.03 -0.56 -0.04 1.67 1.12 2mspA1 ARG 117 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.07 2mspA1 ARG 117 HD3 0.05 -0.03 -0.12 -0.04 3.22 3.07 2mspA1 LYS 118 H 0.34 0.59 0.37 -0.55 8.42 9.17 2mspA1 LYS 118 HA 0.18 0.11 0.75 -0.75 4.32 4.61 2mspA1 LYS 118 HB2 0.38 0.03 -0.13 -0.04 1.87 2.12 2mspA1 LYS 118 HB3 0.14 -0.05 -0.02 -0.04 1.79 1.82 2mspA1 LYS 118 HG2 0.06 0.06 -0.18 -0.04 1.46 1.36 2mspA1 LYS 118 HG3 0.11 0.00 0.13 -0.04 1.46 1.66 2mspA1 LYS 118 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 2mspA1 LYS 118 HD3 -0.04 -0.05 -0.14 -0.04 1.68 1.41 2mspA1 LYS 118 HE2 0.00 0.05 -0.12 -0.04 2.99 2.89 2mspA1 LYS 118 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 2mspA1 ASN 119 H 0.08 0.19 0.14 -0.55 8.53 8.38 2mspA1 ASN 119 HA 0.05 0.40 1.20 -0.75 4.76 5.65 2mspA1 ASN 119 HB2 0.04 -0.00 0.08 -0.04 2.88 2.95 2mspA1 ASN 119 HB3 0.02 -0.00 -0.11 -0.04 2.79 2.66 2mspA1 ASN 119 HD21 0.04 0.01 -0.13 -0.04 7.03 6.91 2mspA1 ASN 119 HD22 0.04 0.01 -0.07 -0.04 7.74 7.69 2mspA1 LEU 120 H 0.01 0.68 0.24 -0.55 8.37 8.76 2mspA1 LEU 120 HA -0.01 0.25 0.72 -0.75 4.35 4.55 2mspA1 LEU 120 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.61 2mspA1 LEU 120 HB3 -0.01 -0.00 -0.19 -0.04 1.64 1.40 2mspA1 LEU 120 HG -0.02 -0.02 -0.42 -0.04 1.64 1.15 2mspA1 LEU 120 HD13 -0.05 0.01 -0.23 -0.04 0.93 0.62 2mspA1 LEU 120 HD23 -0.02 0.07 -0.24 -0.04 0.89 0.66 2mspA1 PRO 121 HA -0.04 0.06 0.79 -0.51 4.44 4.74 2mspA1 PRO 121 HB2 -0.03 0.04 -0.06 -0.04 2.28 2.18 2mspA1 PRO 121 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 2mspA1 PRO 121 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 2mspA1 PRO 121 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 2mspA1 PRO 121 HD2 -0.01 0.30 0.22 -0.04 3.68 4.15 2mspA1 PRO 121 HD3 -0.00 0.27 -0.25 -0.04 3.65 3.63 2mspA1 ILE 122 H -0.11 0.34 -0.02 -0.55 8.25 7.90 2mspA1 ILE 122 HA -0.10 0.25 0.78 -0.75 4.18 4.36 2mspA1 ILE 122 HB -0.30 -0.10 -0.05 -0.04 1.89 1.39 2mspA1 ILE 122 HG12 -0.29 -0.08 -0.17 -0.04 1.49 0.92 2mspA1 ILE 122 HG13 -0.32 0.05 -0.15 -0.04 1.21 0.75 2mspA1 ILE 122 HG23 -1.11 -0.00 -0.29 -0.04 0.93 -0.52 2mspA1 ILE 122 HD13 -0.03 0.03 -0.44 -0.04 0.88 0.40 2mspA1 GLU 123 H -0.08 0.77 0.36 -0.55 8.60 9.10 2mspA1 GLU 123 HA -0.09 0.18 0.90 -0.75 4.29 4.53 2mspA1 GLU 123 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.00 2mspA1 GLU 123 HB3 0.01 -0.09 0.01 -0.04 1.99 1.89 2mspA1 GLU 123 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 2mspA1 GLU 123 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 2mspA1 TYR 124 H 0.07 0.25 0.14 -0.55 8.29 8.20 2mspA1 TYR 124 HA 0.19 0.21 0.92 -0.75 4.56 5.13 2mspA1 TYR 124 HB2 0.08 0.00 0.16 -0.04 3.06 3.26 2mspA1 TYR 124 HB3 0.21 -0.01 -0.03 -0.04 2.98 3.10 2mspA1 TYR 124 HD2 -0.11 0.12 0.06 -0.04 7.15 7.17 2mspA1 TYR 124 HE2 -0.35 -0.02 -0.06 -0.04 6.85 6.38 2mspA1 ASN 125 H 0.39 1.01 0.38 -0.55 8.53 9.75 2mspA1 ASN 125 HA 0.14 0.10 0.88 -0.75 4.76 5.13 2mspA1 ASN 125 HB2 0.12 0.02 -0.08 -0.04 2.88 2.90 2mspA1 ASN 125 HB3 0.13 -0.05 0.19 -0.04 2.79 3.02 2mspA1 ASN 125 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2mspA1 ASN 125 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 2mspA1 LEU 126 H 0.09 0.21 0.06 -0.55 8.37 8.18 2mspA1 LEU 126 HA -0.02 0.17 0.60 -0.75 4.35 4.35 2mspA1 LEU 126 HB2 0.04 0.04 0.07 -0.04 1.64 1.76 2mspA1 LEU 126 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 2mspA1 LEU 126 HG 0.15 0.08 -0.13 -0.04 1.64 1.70 2mspA1 LEU 126 HD13 0.08 0.02 -0.03 -0.04 0.93 0.95 2mspA1 LEU 126 HD23 0.24 0.00 -0.29 -0.04 0.89 0.80