============================================================================= 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 19 1.000 -4.444 -5.689 -1.640 -99.200 -91.000 TYR 23 0.840 2.644 -8.770 -3.469 -99.200 -91.000 HIS 27 0.900 2.811 -5.296 3.334 -99.200 -91.000 TYR 29 0.840 -1.982 -2.454 0.506 -99.200 -91.000 HIS 30 0.900 -6.908 1.484 7.179 -99.200 -91.000 TRP 43 1.040 -20.838 0.659 4.330 -99.200 -91.000 TRP6 43 1.020 -18.657 -0.209 4.564 -99.200 -91.000 PHE 77 1.000 0.277 -13.276 -2.381 -99.200 -91.000 TRP 93 1.040 -24.245 2.246 -2.722 -99.200 -91.000 TRP6 93 1.020 -22.682 1.654 -4.387 -99.200 -91.000 PHE 104 1.000 -25.243 -5.063 6.730 -99.200 -91.000 TRP 108 1.040 -31.372 -3.046 5.303 -99.200 -91.000 TRP6 108 1.020 -29.599 -2.129 6.559 -99.200 -91.000 PHE 109 1.000 -26.852 -6.106 0.611 -99.200 -91.000 TYR 124 0.840 -1.758 -10.009 -6.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mspA12 ALA 1 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 3mspA12 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3mspA12 GLN 2 H -0.01 0.25 0.18 -0.55 8.47 8.34 3mspA12 GLN 2 HA -0.01 0.08 0.47 -0.75 4.36 4.15 3mspA12 GLN 2 HB2 -0.01 0.02 -0.38 -0.04 2.15 1.75 3mspA12 GLN 2 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.90 3mspA12 GLN 2 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 3mspA12 GLN 2 HG3 -0.01 -0.19 0.17 -0.04 2.39 2.31 3mspA12 GLN 2 HE21 -0.01 -0.13 0.11 -0.04 6.97 6.90 3mspA12 GLN 2 HE22 -0.01 -0.02 0.09 -0.04 7.69 7.71 3mspA12 SER 3 H -0.02 0.06 0.10 -0.55 8.46 8.05 3mspA12 SER 3 HA -0.03 -0.06 0.41 -0.75 4.49 4.05 3mspA12 SER 3 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.88 3mspA12 SER 3 HB3 -0.02 -0.06 -0.24 -0.04 3.93 3.57 3mspA12 VAL 4 H -0.04 0.13 0.12 -0.55 8.24 7.91 3mspA12 VAL 4 HA -0.02 0.21 0.69 -0.75 4.13 4.26 3mspA12 VAL 4 HB -0.02 0.05 -0.23 -0.04 2.12 1.88 3mspA12 VAL 4 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 3mspA12 VAL 4 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.89 3mspA12 PRO 5 HA -0.06 0.15 0.48 -0.51 4.44 4.50 3mspA12 PRO 5 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 3mspA12 PRO 5 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3mspA12 PRO 5 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 3mspA12 PRO 5 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 3mspA12 PRO 5 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 3mspA12 PRO 5 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 3mspA12 PRO 6 HA 0.01 -0.02 0.46 -0.51 4.44 4.38 3mspA12 PRO 6 HB2 -0.05 0.10 -0.13 -0.04 2.28 2.16 3mspA12 PRO 6 HB3 -0.12 -0.21 0.22 -0.04 2.02 1.87 3mspA12 PRO 6 HG2 -0.30 -0.01 0.13 -0.04 2.03 1.81 3mspA12 PRO 6 HG3 -0.36 0.06 0.33 -0.04 2.03 2.03 3mspA12 PRO 6 HD2 -0.11 0.04 0.25 -0.04 3.68 3.82 3mspA12 PRO 6 HD3 -0.13 0.34 0.37 -0.04 3.65 4.19 3mspA12 GLY 7 H 0.11 0.07 0.07 -0.55 8.43 8.13 3mspA12 GLY 7 HA2 0.10 0.05 0.33 -0.51 4.01 3.98 3mspA12 GLY 7 HA3 0.11 -0.13 0.29 -0.51 4.01 3.77 3mspA12 ASP 8 H 0.16 0.10 0.16 -0.55 8.40 8.27 3mspA12 ASP 8 HA 0.59 0.06 0.33 -0.75 4.63 4.85 3mspA12 ASP 8 HB2 0.14 0.04 -0.01 -0.04 2.71 2.85 3mspA12 ASP 8 HB3 0.17 0.03 0.12 -0.04 2.70 2.98 3mspA12 ILE 9 H -0.13 0.17 0.19 -0.55 8.25 7.92 3mspA12 ILE 9 HA -0.27 -0.04 1.12 -0.75 4.18 4.22 3mspA12 ILE 9 HB -0.63 0.22 0.13 -0.04 1.89 1.57 3mspA12 ILE 9 HG12 -3.63 0.01 -0.03 -0.04 1.49 -2.20 3mspA12 ILE 9 HG13 -1.22 -0.05 0.03 -0.04 1.21 -0.06 3mspA12 ILE 9 HG23 -0.91 -0.03 -0.09 -0.04 0.93 -0.14 3mspA12 ILE 9 HD13 -0.74 0.01 -0.19 -0.04 0.88 -0.08 3mspA12 ASN 10 H -0.23 0.32 0.21 -0.55 8.53 8.29 3mspA12 ASN 10 HA -0.13 0.14 0.77 -0.75 4.76 4.79 3mspA12 ASN 10 HB2 -0.11 -0.02 0.03 -0.04 2.88 2.74 3mspA12 ASN 10 HB3 -0.10 0.02 -0.12 -0.04 2.79 2.54 3mspA12 ASN 10 HD21 -0.06 -0.00 -0.08 -0.04 7.03 6.84 3mspA12 ASN 10 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.60 3mspA12 THR 11 H -0.10 0.18 0.18 -0.55 8.28 7.99 3mspA12 THR 11 HA -0.14 0.47 0.99 -0.75 4.39 4.95 3mspA12 THR 11 HB -0.08 0.20 -0.05 -0.04 4.32 4.35 3mspA12 THR 11 HG23 -0.19 -0.00 -0.14 -0.04 1.22 0.84 3mspA12 GLN 12 H -0.07 0.38 0.17 -0.55 8.47 8.41 3mspA12 GLN 12 HA -0.03 -0.05 0.71 -0.75 4.36 4.23 3mspA12 GLN 12 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.18 3mspA12 GLN 12 HB3 -0.02 0.01 0.01 -0.04 2.02 1.99 3mspA12 GLN 12 HG2 -0.05 -0.00 -0.44 -0.04 2.40 1.87 3mspA12 GLN 12 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.22 3mspA12 GLN 12 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3mspA12 GLN 12 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 3mspA12 PRO 13 HA -0.02 0.05 0.36 -0.51 4.44 4.32 3mspA12 PRO 13 HB2 -0.04 -0.11 -0.15 -0.04 2.28 1.93 3mspA12 PRO 13 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 3mspA12 PRO 13 HG2 -0.05 0.01 -0.21 -0.04 2.03 1.74 3mspA12 PRO 13 HG3 -0.06 -0.00 -0.03 -0.04 2.03 1.90 3mspA12 PRO 13 HD2 -0.00 0.13 0.32 -0.04 3.68 4.09 3mspA12 PRO 13 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 3mspA12 SER 14 H -0.03 -0.00 0.18 -0.55 8.46 8.07 3mspA12 SER 14 HA -0.03 0.21 0.80 -0.75 4.49 4.72 3mspA12 SER 14 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 3mspA12 SER 14 HB3 -0.04 0.02 0.21 -0.04 3.93 4.08 3mspA12 GLN 15 H -0.02 -0.14 0.13 -0.55 8.47 7.89 3mspA12 GLN 15 HA -0.01 0.24 0.83 -0.75 4.36 4.67 3mspA12 GLN 15 HB2 -0.01 -0.08 0.14 -0.04 2.15 2.15 3mspA12 GLN 15 HB3 -0.02 0.06 0.02 -0.04 2.02 2.03 3mspA12 GLN 15 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 3mspA12 GLN 15 HG3 -0.01 0.05 0.08 -0.04 2.39 2.47 3mspA12 GLN 15 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 3mspA12 GLN 15 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3mspA12 LYS 16 H -0.04 0.02 0.09 -0.55 8.42 7.93 3mspA12 LYS 16 HA -0.07 0.05 0.29 -0.75 4.32 3.84 3mspA12 LYS 16 HB2 -0.08 0.27 -0.02 -0.04 1.87 2.00 3mspA12 LYS 16 HB3 -0.04 0.21 0.02 -0.04 1.79 1.94 3mspA12 LYS 16 HG2 -0.03 -0.06 -0.29 -0.04 1.46 1.03 3mspA12 LYS 16 HG3 -0.05 -0.07 -0.18 -0.04 1.46 1.11 3mspA12 LYS 16 HD2 -0.05 -0.06 -0.22 -0.04 1.69 1.33 3mspA12 LYS 16 HD3 -0.05 0.09 -0.22 -0.04 1.68 1.46 3mspA12 LYS 16 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 3mspA12 LYS 16 HE3 -0.02 0.00 -0.11 -0.04 2.99 2.82 3mspA12 ILE 17 H -0.17 0.48 0.11 -0.55 8.25 8.13 3mspA12 ILE 17 HA -0.15 0.14 0.88 -0.75 4.18 4.29 3mspA12 ILE 17 HB -0.17 0.03 -0.03 -0.04 1.89 1.68 3mspA12 ILE 17 HG12 -0.75 -0.06 -0.18 -0.04 1.49 0.45 3mspA12 ILE 17 HG13 -0.20 -0.06 0.07 -0.04 1.21 0.99 3mspA12 ILE 17 HG23 -0.48 0.01 -0.00 -0.04 0.93 0.41 3mspA12 ILE 17 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.77 3mspA12 VAL 18 H -0.23 0.21 0.07 -0.55 8.24 7.74 3mspA12 VAL 18 HA -0.35 0.07 0.94 -0.75 4.13 4.03 3mspA12 VAL 18 HB -0.10 0.06 -0.22 -0.04 2.12 1.81 3mspA12 VAL 18 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.94 3mspA12 VAL 18 HG23 -0.02 0.01 -0.42 -0.04 0.95 0.48 3mspA12 PHE 19 H -0.66 0.28 0.17 -0.55 8.34 7.58 3mspA12 PHE 19 HA -0.77 0.01 0.47 -0.75 4.62 3.58 3mspA12 PHE 19 HB2 -0.41 0.01 0.18 -0.04 3.15 2.90 3mspA12 PHE 19 HB3 -0.17 0.10 -0.01 -0.04 3.06 2.94 3mspA12 PHE 19 HD2 -1.33 -0.00 -0.02 -0.04 7.28 5.89 3mspA12 PHE 19 HE2 -0.24 -0.00 -0.05 -0.04 7.38 7.05 3mspA12 PHE 19 HZ -0.11 0.00 -0.10 -0.04 7.32 7.07 3mspA12 ASN 20 H 0.33 0.11 0.28 -0.55 8.53 8.71 3mspA12 ASN 20 HA 0.16 -0.04 0.62 -0.75 4.76 4.74 3mspA12 ASN 20 HB2 0.15 -0.01 0.19 -0.04 2.88 3.18 3mspA12 ASN 20 HB3 0.12 0.04 0.12 -0.04 2.79 3.03 3mspA12 ASN 20 HD21 -0.02 0.29 -0.04 -0.04 7.03 7.22 3mspA12 ASN 20 HD22 -0.01 -0.10 0.03 -0.04 7.74 7.62 3mspA12 ALA 21 H -0.06 0.35 0.21 -0.55 8.40 8.36 3mspA12 ALA 21 HA -0.62 0.07 0.13 -0.75 4.34 3.16 3mspA12 ALA 21 HB3 -0.47 0.04 0.11 -0.04 1.41 1.05 3mspA12 PRO 22 HA -0.28 0.06 0.36 -0.51 4.44 4.07 3mspA12 PRO 22 HB2 0.06 -0.14 0.00 -0.04 2.28 2.16 3mspA12 PRO 22 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 3mspA12 PRO 22 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 3mspA12 PRO 22 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 3mspA12 PRO 22 HD2 0.12 0.06 0.20 -0.04 3.68 4.02 3mspA12 PRO 22 HD3 -0.02 0.18 0.44 -0.04 3.65 4.21 3mspA12 TYR 23 H -0.14 0.15 0.09 -0.55 8.29 7.84 3mspA12 TYR 23 HA 0.12 0.35 0.88 -0.75 4.56 5.16 3mspA12 TYR 23 HB2 -0.40 -0.04 0.10 -0.04 3.06 2.67 3mspA12 TYR 23 HB3 -0.71 0.01 0.15 -0.04 2.98 2.38 3mspA12 TYR 23 HD2 0.05 0.08 -0.16 -0.04 7.15 7.09 3mspA12 TYR 23 HE2 0.23 0.07 -0.45 -0.04 6.85 6.67 3mspA12 ASP 24 H 0.10 0.11 -0.29 -0.55 8.40 7.77 3mspA12 ASP 24 HA 0.00 0.23 0.91 -0.75 4.63 5.03 3mspA12 ASP 24 HB2 -0.01 -0.06 -0.01 -0.04 2.71 2.58 3mspA12 ASP 24 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 3mspA12 ASP 25 H 0.06 0.19 -0.09 -0.55 8.40 8.01 3mspA12 ASP 25 HA -0.09 0.16 0.83 -0.75 4.63 4.78 3mspA12 ASP 25 HB2 -0.06 -0.07 -0.19 -0.04 2.71 2.35 3mspA12 ASP 25 HB3 -0.49 0.08 -0.15 -0.04 2.70 2.10 3mspA12 LYS 26 H -0.14 0.13 0.09 -0.55 8.42 7.95 3mspA12 LYS 26 HA -0.07 0.14 0.44 -0.75 4.32 4.07 3mspA12 LYS 26 HB2 -0.07 -0.00 0.15 -0.04 1.87 1.90 3mspA12 LYS 26 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.71 3mspA12 LYS 26 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 3mspA12 LYS 26 HG3 -0.05 -0.06 0.09 -0.04 1.46 1.40 3mspA12 LYS 26 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3mspA12 LYS 26 HD3 -0.02 0.02 0.00 -0.04 1.68 1.65 3mspA12 LYS 26 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 3mspA12 LYS 26 HE3 -0.03 0.00 0.04 -0.04 2.99 2.96 3mspA12 HIS 27 H 0.02 0.31 0.30 -0.55 8.41 8.49 3mspA12 HIS 27 HA -0.02 0.14 0.89 -0.75 4.63 4.88 3mspA12 HIS 27 HB2 0.24 -0.00 0.13 -0.04 3.26 3.59 3mspA12 HIS 27 HB3 -0.06 -0.01 -0.01 -0.04 3.20 3.07 3mspA12 HIS 27 HD2 0.21 -0.03 0.12 -0.04 6.97 7.22 3mspA12 HIS 27 HE1 0.02 -0.07 -0.07 -0.04 7.75 7.58 3mspA12 THR 28 H -0.01 0.21 0.11 -0.55 8.28 8.05 3mspA12 THR 28 HA 0.10 0.16 0.84 -0.75 4.39 4.74 3mspA12 THR 28 HB 0.12 0.01 0.07 -0.04 4.32 4.48 3mspA12 THR 28 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 3mspA12 TYR 29 H 0.32 0.53 0.05 -0.55 8.29 8.64 3mspA12 TYR 29 HA 0.17 0.13 0.94 -0.75 4.56 5.05 3mspA12 TYR 29 HB2 0.37 0.09 0.19 -0.04 3.06 3.67 3mspA12 TYR 29 HB3 0.23 0.04 0.03 -0.04 2.98 3.23 3mspA12 TYR 29 HD2 0.06 0.08 -0.06 -0.04 7.15 7.18 3mspA12 TYR 29 HE2 0.07 0.03 0.02 -0.04 6.85 6.92 3mspA12 HIS 30 H 0.29 0.15 0.16 -0.55 8.41 8.47 3mspA12 HIS 30 HA 0.08 0.19 0.73 -0.75 4.63 4.87 3mspA12 HIS 30 HB2 0.03 -0.07 0.15 -0.04 3.26 3.34 3mspA12 HIS 30 HB3 0.03 0.01 0.09 -0.04 3.20 3.28 3mspA12 HIS 30 HD2 0.02 -0.07 -0.04 -0.04 6.97 6.84 3mspA12 HIS 30 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.61 3mspA12 ILE 31 H 0.04 0.31 0.25 -0.55 8.25 8.31 3mspA12 ILE 31 HA 0.04 0.34 1.01 -0.75 4.18 4.82 3mspA12 ILE 31 HB -0.01 -0.08 -0.07 -0.04 1.89 1.69 3mspA12 ILE 31 HG12 0.08 -0.01 -0.36 -0.04 1.49 1.15 3mspA12 ILE 31 HG13 0.04 -0.05 -0.17 -0.04 1.21 1.00 3mspA12 ILE 31 HG23 -0.04 0.04 -0.17 -0.04 0.93 0.72 3mspA12 ILE 31 HD13 0.07 0.04 -0.12 -0.04 0.88 0.83 3mspA12 LYS 32 H -0.03 0.45 0.27 -0.55 8.42 8.56 3mspA12 LYS 32 HA -0.07 0.23 1.03 -0.75 4.32 4.76 3mspA12 LYS 32 HB2 -0.02 0.01 0.03 -0.04 1.87 1.84 3mspA12 LYS 32 HB3 -0.06 -0.07 0.14 -0.04 1.79 1.76 3mspA12 LYS 32 HG2 -0.08 -0.02 -0.23 -0.04 1.46 1.10 3mspA12 LYS 32 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.39 3mspA12 LYS 32 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 3mspA12 LYS 32 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 3mspA12 LYS 32 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 3mspA12 LYS 32 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3mspA12 ILE 33 H -0.19 0.51 0.30 -0.55 8.25 8.33 3mspA12 ILE 33 HA -0.29 0.37 1.07 -0.75 4.18 4.58 3mspA12 ILE 33 HB -0.63 -0.02 0.02 -0.04 1.89 1.22 3mspA12 ILE 33 HG12 -0.34 0.05 -0.22 -0.04 1.49 0.94 3mspA12 ILE 33 HG13 -0.29 -0.09 -0.50 -0.04 1.21 0.28 3mspA12 ILE 33 HG23 -0.67 0.00 -0.16 -0.04 0.93 0.06 3mspA12 ILE 33 HD13 -0.79 -0.01 -0.21 -0.04 0.88 -0.17 3mspA12 THR 34 H -0.28 0.54 0.28 -0.55 8.28 8.27 3mspA12 THR 34 HA -0.19 0.39 0.98 -0.75 4.39 4.82 3mspA12 THR 34 HB -0.14 -0.07 -0.08 -0.04 4.32 4.00 3mspA12 THR 34 HG23 -0.09 0.03 -0.32 -0.04 1.22 0.81 3mspA12 ASN 35 H -0.12 0.44 0.21 -0.55 8.53 8.51 3mspA12 ASN 35 HA -0.19 0.16 0.80 -0.75 4.76 4.78 3mspA12 ASN 35 HB2 -0.09 0.05 0.00 -0.04 2.88 2.81 3mspA12 ASN 35 HB3 -0.06 -0.18 0.38 -0.04 2.79 2.89 3mspA12 ASN 35 HD21 -0.10 0.08 -0.02 -0.04 7.03 6.96 3mspA12 ASN 35 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.62 3mspA12 ALA 36 H -0.11 0.46 0.31 -0.55 8.40 8.51 3mspA12 ALA 36 HA -0.04 0.10 0.66 -0.75 4.34 4.30 3mspA12 ALA 36 HB3 -0.04 -0.05 0.05 -0.04 1.41 1.33 3mspA12 GLY 37 H -0.02 -0.05 -0.61 -0.55 8.43 7.20 3mspA12 GLY 37 HA2 0.01 0.26 0.87 -0.51 4.01 4.65 3mspA12 GLY 37 HA3 0.03 -0.10 0.33 -0.51 4.01 3.75 3mspA12 GLY 38 H 0.01 0.13 0.04 -0.55 8.43 8.07 3mspA12 GLY 38 HA2 -0.00 0.14 0.69 -0.51 4.01 4.33 3mspA12 GLY 38 HA3 0.00 0.06 0.36 -0.51 4.01 3.91 3mspA12 ARG 39 H 0.00 0.24 0.04 -0.55 8.46 8.19 3mspA12 ARG 39 HA -0.01 0.07 0.44 -0.75 4.34 4.09 3mspA12 ARG 39 HB2 -0.00 -0.11 -0.35 -0.04 1.90 1.40 3mspA12 ARG 39 HB3 -0.02 0.09 -0.01 -0.04 1.80 1.82 3mspA12 ARG 39 HG2 -0.03 -0.07 0.17 -0.04 1.67 1.69 3mspA12 ARG 39 HG3 -0.01 0.23 0.35 -0.04 1.67 2.19 3mspA12 ARG 39 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.20 3mspA12 ARG 39 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3mspA12 ARG 40 H -0.03 0.10 0.16 -0.55 8.46 8.14 3mspA12 ARG 40 HA 0.01 0.38 0.56 -0.75 4.34 4.54 3mspA12 ARG 40 HB2 -0.09 -0.02 0.12 -0.04 1.90 1.88 3mspA12 ARG 40 HB3 -0.04 0.00 -0.05 -0.04 1.80 1.67 3mspA12 ARG 40 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 3mspA12 ARG 40 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 3mspA12 ARG 40 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 3mspA12 ARG 40 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3mspA12 ILE 41 H 0.07 0.32 0.24 -0.55 8.25 8.33 3mspA12 ILE 41 HA -0.03 0.25 0.79 -0.75 4.18 4.43 3mspA12 ILE 41 HB 0.42 -0.00 -0.22 -0.04 1.89 2.04 3mspA12 ILE 41 HG12 0.08 0.12 -0.04 -0.04 1.49 1.61 3mspA12 ILE 41 HG13 0.13 -0.14 0.23 -0.04 1.21 1.39 3mspA12 ILE 41 HG23 0.17 0.00 -0.40 -0.04 0.93 0.66 3mspA12 ILE 41 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.72 3mspA12 GLY 42 H -0.14 0.41 0.18 -0.55 8.43 8.33 3mspA12 GLY 42 HA2 0.48 0.16 0.82 -0.51 4.01 4.96 3mspA12 GLY 42 HA3 0.52 -0.01 0.46 -0.51 4.01 4.47 3mspA12 TRP 43 H 0.45 0.28 0.25 -0.55 7.97 8.41 3mspA12 TRP 43 HA 0.50 0.44 1.14 -0.75 4.62 5.95 3mspA12 TRP 43 HB2 0.21 -0.01 -0.10 -0.04 3.23 3.29 3mspA12 TRP 43 HB3 0.24 0.00 -0.16 -0.04 3.23 3.27 3mspA12 TRP 43 HD1 0.15 0.04 -0.23 -0.04 7.22 7.15 3mspA12 TRP 43 HE1 0.07 0.05 -0.35 -0.04 10.20 9.92 3mspA12 TRP 43 HE3 0.06 0.00 -0.36 -0.04 7.59 7.24 3mspA12 TRP 43 HZ2 0.01 -0.00 -0.17 -0.04 7.44 7.23 3mspA12 TRP 43 HZ3 -0.01 -0.04 -0.20 -0.04 7.13 6.84 3mspA12 TRP 43 HH2 -0.02 0.05 -0.13 -0.04 7.19 7.05 3mspA12 ALA 44 H 0.50 0.47 0.28 -0.55 8.40 9.10 3mspA12 ALA 44 HA -0.36 0.17 0.77 -0.75 4.34 4.17 3mspA12 ALA 44 HB3 -0.19 0.01 0.03 -0.04 1.41 1.22 3mspA12 ILE 45 H -0.10 0.47 0.23 -0.55 8.25 8.30 3mspA12 ILE 45 HA 0.16 0.19 0.85 -0.75 4.18 4.62 3mspA12 ILE 45 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 3mspA12 ILE 45 HG12 0.35 0.05 -0.10 -0.04 1.49 1.75 3mspA12 ILE 45 HG13 0.30 -0.02 -0.11 -0.04 1.21 1.34 3mspA12 ILE 45 HG23 0.09 -0.04 -0.12 -0.04 0.93 0.83 3mspA12 ILE 45 HD13 0.38 -0.01 -0.21 -0.04 0.88 1.00 3mspA12 LYS 46 H 0.07 0.33 0.29 -0.55 8.42 8.56 3mspA12 LYS 46 HA -0.00 0.08 0.71 -0.75 4.32 4.35 3mspA12 LYS 46 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 3mspA12 LYS 46 HB3 -0.00 0.00 -0.06 -0.04 1.79 1.69 3mspA12 LYS 46 HG2 -0.05 0.10 -0.60 -0.04 1.46 0.87 3mspA12 LYS 46 HG3 -0.05 -0.04 -0.12 -0.04 1.46 1.20 3mspA12 LYS 46 HD2 -0.03 -0.07 0.12 -0.04 1.69 1.67 3mspA12 LYS 46 HD3 -0.07 0.12 0.12 -0.04 1.68 1.82 3mspA12 LYS 46 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 3mspA12 LYS 46 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 3mspA12 THR 47 H 0.00 0.22 0.08 -0.55 8.28 8.03 3mspA12 THR 47 HA 0.02 0.40 1.00 -0.75 4.39 5.05 3mspA12 THR 47 HB 0.03 -0.00 -0.11 -0.04 4.32 4.20 3mspA12 THR 47 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 3mspA12 THR 48 H 0.01 0.29 0.23 -0.55 8.28 8.26 3mspA12 THR 48 HA 0.00 0.08 0.39 -0.75 4.39 4.11 3mspA12 THR 48 HB -0.00 0.01 0.08 -0.04 4.32 4.37 3mspA12 THR 48 HG23 0.00 0.01 0.08 -0.04 1.22 1.28 3mspA12 ASN 49 H -0.00 0.05 -0.16 -0.55 8.53 7.87 3mspA12 ASN 49 HA -0.01 0.23 0.99 -0.75 4.76 5.22 3mspA12 ASN 49 HB2 -0.02 0.06 0.02 -0.04 2.88 2.90 3mspA12 ASN 49 HB3 -0.02 -0.09 0.17 -0.04 2.79 2.81 3mspA12 ASN 49 HD21 -0.01 0.14 0.06 -0.04 7.03 7.18 3mspA12 ASN 49 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 3mspA12 MET 50 H -0.01 0.27 0.09 -0.55 8.47 8.27 3mspA12 MET 50 HA -0.01 0.18 0.69 -0.75 4.52 4.62 3mspA12 MET 50 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 3mspA12 MET 50 HB3 -0.02 0.04 0.20 -0.04 2.03 2.21 3mspA12 MET 50 HG2 -0.01 -0.07 -0.03 -0.04 2.63 2.47 3mspA12 MET 50 HG3 -0.02 0.04 0.05 -0.04 2.56 2.58 3mspA12 MET 50 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 3mspA12 ARG 51 H -0.01 -0.12 -0.49 -0.55 8.46 7.28 3mspA12 ARG 51 HA -0.01 0.27 0.88 -0.75 4.34 4.72 3mspA12 ARG 51 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 3mspA12 ARG 51 HB3 -0.01 0.05 0.03 -0.04 1.80 1.84 3mspA12 ARG 51 HG2 -0.01 0.03 -0.23 -0.04 1.67 1.42 3mspA12 ARG 51 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 3mspA12 ARG 51 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3mspA12 ARG 51 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 3mspA12 ARG 52 H -0.02 -0.09 0.01 -0.55 8.46 7.81 3mspA12 ARG 52 HA -0.01 0.15 0.58 -0.75 4.34 4.31 3mspA12 ARG 52 HB2 -0.05 -0.08 0.12 -0.04 1.90 1.86 3mspA12 ARG 52 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.75 3mspA12 ARG 52 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.66 3mspA12 ARG 52 HG3 -0.02 -0.08 -0.03 -0.04 1.67 1.49 3mspA12 ARG 52 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 3mspA12 ARG 52 HD3 -0.08 0.04 -0.04 -0.04 3.22 3.09 3mspA12 LEU 53 H -0.02 0.01 0.03 -0.55 8.37 7.85 3mspA12 LEU 53 HA -0.02 0.28 0.62 -0.75 4.35 4.47 3mspA12 LEU 53 HB2 0.01 0.03 -0.00 -0.04 1.64 1.63 3mspA12 LEU 53 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 3mspA12 LEU 53 HG -0.00 -0.02 0.12 -0.04 1.64 1.70 3mspA12 LEU 53 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 3mspA12 LEU 53 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 3mspA12 SER 54 H 0.00 0.43 0.15 -0.55 8.46 8.50 3mspA12 SER 54 HA -0.01 0.13 0.74 -0.75 4.49 4.60 3mspA12 SER 54 HB2 -0.00 -0.12 0.07 -0.04 3.95 3.86 3mspA12 SER 54 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 3mspA12 VAL 55 H -0.01 0.16 0.09 -0.55 8.24 7.94 3mspA12 VAL 55 HA 0.02 0.44 1.02 -0.75 4.13 4.85 3mspA12 VAL 55 HB 0.04 0.04 -0.12 -0.04 2.12 2.04 3mspA12 VAL 55 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.84 3mspA12 VAL 55 HG23 -0.01 0.00 0.00 -0.04 0.95 0.90 3mspA12 ASP 56 H 0.01 0.39 0.18 -0.55 8.40 8.43 3mspA12 ASP 56 HA -0.03 -0.04 0.50 -0.75 4.63 4.30 3mspA12 ASP 56 HB2 -0.02 0.11 -0.30 -0.04 2.71 2.47 3mspA12 ASP 56 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3mspA12 PRO 57 HA -0.06 0.11 0.44 -0.51 4.44 4.42 3mspA12 PRO 57 HB2 -0.19 0.20 0.08 -0.04 2.28 2.33 3mspA12 PRO 57 HB3 -0.02 0.01 0.17 -0.04 2.02 2.15 3mspA12 PRO 57 HG2 0.37 -0.01 0.07 -0.04 2.03 2.41 3mspA12 PRO 57 HG3 0.20 0.03 0.13 -0.04 2.03 2.34 3mspA12 PRO 57 HD2 0.23 0.11 0.42 -0.04 3.68 4.40 3mspA12 PRO 57 HD3 0.10 0.10 0.30 -0.04 3.65 4.11 3mspA12 PRO 58 HA -0.15 0.03 0.37 -0.51 4.44 4.18 3mspA12 PRO 58 HB2 -0.21 0.03 0.08 -0.04 2.28 2.15 3mspA12 PRO 58 HB3 -0.11 0.11 0.12 -0.04 2.02 2.09 3mspA12 PRO 58 HG2 -0.23 0.02 0.05 -0.04 2.03 1.83 3mspA12 PRO 58 HG3 -0.12 0.06 0.12 -0.04 2.03 2.05 3mspA12 PRO 58 HD2 -0.16 0.10 0.26 -0.04 3.68 3.84 3mspA12 PRO 58 HD3 -0.09 0.20 0.29 -0.04 3.65 4.00 3mspA12 CYS 59 H -0.52 0.14 -0.29 -0.55 8.50 7.29 3mspA12 CYS 59 HA -1.13 0.29 0.63 -0.75 4.58 3.62 3mspA12 CYS 59 HB2 -2.61 -0.02 0.14 -0.04 2.97 0.45 3mspA12 CYS 59 HB3 -1.02 0.12 -0.05 -0.04 2.97 1.98 3mspA12 GLY 60 H -0.76 0.53 0.32 -0.55 8.43 7.97 3mspA12 GLY 60 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 3mspA12 GLY 60 HA3 -0.19 0.14 0.60 -0.51 4.01 4.05 3mspA12 VAL 61 H 0.29 0.25 0.16 -0.55 8.24 8.39 3mspA12 VAL 61 HA 0.44 0.22 0.82 -0.75 4.13 4.85 3mspA12 VAL 61 HB 0.20 -0.00 -0.11 -0.04 2.12 2.17 3mspA12 VAL 61 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.78 3mspA12 VAL 61 HG23 0.38 0.05 -0.35 -0.04 0.95 0.99 3mspA12 LEU 62 H 0.27 0.32 0.13 -0.55 8.37 8.54 3mspA12 LEU 62 HA 0.11 0.16 0.93 -0.75 4.35 4.80 3mspA12 LEU 62 HB2 0.08 0.12 0.07 -0.04 1.64 1.86 3mspA12 LEU 62 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 3mspA12 LEU 62 HG -0.41 -0.01 -0.26 -0.04 1.64 0.93 3mspA12 LEU 62 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.60 3mspA12 LEU 62 HD23 -0.39 -0.04 -0.38 -0.04 0.89 0.05 3mspA12 ASP 63 H 0.04 0.15 0.06 -0.55 8.40 8.11 3mspA12 ASP 63 HA 0.02 0.06 0.41 -0.75 4.63 4.37 3mspA12 ASP 63 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 3mspA12 ASP 63 HB3 0.01 0.13 -0.07 -0.04 2.70 2.73 3mspA12 PRO 64 HA -0.01 -0.01 0.32 -0.51 4.44 4.23 3mspA12 PRO 64 HB2 -0.01 0.13 -0.01 -0.04 2.28 2.36 3mspA12 PRO 64 HB3 -0.00 -0.14 -0.07 -0.04 2.02 1.77 3mspA12 PRO 64 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 3mspA12 PRO 64 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.01 3mspA12 PRO 64 HD2 0.01 0.08 0.12 -0.04 3.68 3.84 3mspA12 PRO 64 HD3 0.00 0.06 -0.02 -0.04 3.65 3.66 3mspA12 LYS 65 H -0.03 0.21 0.26 -0.55 8.42 8.30 3mspA12 LYS 65 HA -0.04 0.24 0.43 -0.75 4.32 4.20 3mspA12 LYS 65 HB2 -0.02 -0.02 -0.20 -0.04 1.87 1.59 3mspA12 LYS 65 HB3 -0.02 0.08 0.19 -0.04 1.79 2.00 3mspA12 LYS 65 HG2 -0.03 -0.04 0.14 -0.04 1.46 1.48 3mspA12 LYS 65 HG3 -0.02 0.03 0.07 -0.04 1.46 1.49 3mspA12 LYS 65 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 3mspA12 LYS 65 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3mspA12 LYS 65 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 3mspA12 LYS 65 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3mspA12 GLU 66 H -0.04 0.27 -0.28 -0.55 8.60 8.01 3mspA12 GLU 66 HA -0.02 0.18 0.81 -0.75 4.29 4.49 3mspA12 GLU 66 HB2 -0.00 0.04 -0.08 -0.04 2.09 2.00 3mspA12 GLU 66 HB3 -0.01 -0.01 -0.16 -0.04 1.99 1.77 3mspA12 GLU 66 HG2 -0.01 -0.12 -0.14 -0.04 2.34 2.03 3mspA12 GLU 66 HG3 -0.01 0.20 -0.06 -0.04 2.34 2.43 3mspA12 LYS 67 H -0.03 0.14 0.19 -0.55 8.42 8.17 3mspA12 LYS 67 HA -0.10 0.32 1.05 -0.75 4.32 4.84 3mspA12 LYS 67 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.76 3mspA12 LYS 67 HB3 -0.06 0.01 0.03 -0.04 1.79 1.72 3mspA12 LYS 67 HG2 -0.06 0.02 -0.35 -0.04 1.46 1.04 3mspA12 LYS 67 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.38 3mspA12 LYS 67 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 3mspA12 LYS 67 HD3 -0.05 0.00 -0.12 -0.04 1.68 1.47 3mspA12 LYS 67 HE2 -0.04 0.05 -0.10 -0.04 2.99 2.85 3mspA12 LYS 67 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 3mspA12 VAL 68 H -0.12 0.46 0.32 -0.55 8.24 8.36 3mspA12 VAL 68 HA -0.00 0.07 0.76 -0.75 4.13 4.20 3mspA12 VAL 68 HB -0.01 0.03 -0.15 -0.04 2.12 1.95 3mspA12 VAL 68 HG13 -0.35 0.07 -0.08 -0.04 0.97 0.57 3mspA12 VAL 68 HG23 0.13 -0.03 0.00 -0.04 0.95 1.02 3mspA12 LEU 69 H 0.04 0.13 0.19 -0.55 8.37 8.19 3mspA12 LEU 69 HA 0.03 0.21 0.95 -0.75 4.35 4.78 3mspA12 LEU 69 HB2 0.08 -0.04 0.17 -0.04 1.64 1.81 3mspA12 LEU 69 HB3 0.19 0.06 0.00 -0.04 1.64 1.85 3mspA12 LEU 69 HG 0.03 -0.05 -0.09 -0.04 1.64 1.50 3mspA12 LEU 69 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 3mspA12 LEU 69 HD23 0.10 0.02 0.01 -0.04 0.89 0.97 3mspA12 MET 70 H 0.02 0.43 0.40 -0.55 8.47 8.77 3mspA12 MET 70 HA 0.05 0.30 0.99 -0.75 4.52 5.11 3mspA12 MET 70 HB2 -0.03 0.04 -0.11 -0.04 2.15 2.01 3mspA12 MET 70 HB3 0.01 -0.11 -0.02 -0.04 2.03 1.87 3mspA12 MET 70 HG2 0.16 -0.02 -0.11 -0.04 2.63 2.63 3mspA12 MET 70 HG3 0.41 0.05 -0.14 -0.04 2.56 2.84 3mspA12 MET 70 HE3 0.04 -0.00 -0.17 -0.04 2.10 1.93 3mspA12 ALA 71 H -0.05 0.38 0.19 -0.55 8.40 8.37 3mspA12 ALA 71 HA -0.49 0.10 0.86 -0.75 4.34 4.06 3mspA12 ALA 71 HB3 -0.25 -0.00 -0.01 -0.04 1.41 1.11 3mspA12 VAL 72 H 0.02 0.37 -0.05 -0.55 8.24 8.03 3mspA12 VAL 72 HA 0.04 0.29 0.97 -0.75 4.13 4.68 3mspA12 VAL 72 HB 0.22 0.10 0.20 -0.04 2.12 2.60 3mspA12 VAL 72 HG13 0.17 -0.02 -0.13 -0.04 0.97 0.95 3mspA12 VAL 72 HG23 0.08 -0.05 -0.32 -0.04 0.95 0.62 3mspA12 SER 73 H 0.02 0.54 0.17 -0.55 8.46 8.64 3mspA12 SER 73 HA 0.04 0.28 0.86 -0.75 4.49 4.91 3mspA12 SER 73 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 3mspA12 SER 73 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.87 3mspA12 CYS 74 H -0.04 0.41 0.21 -0.55 8.50 8.53 3mspA12 CYS 74 HA -0.09 0.12 0.82 -0.75 4.58 4.67 3mspA12 CYS 74 HB2 -0.18 0.05 -0.05 -0.04 2.97 2.75 3mspA12 CYS 74 HB3 -0.56 -0.02 -0.11 -0.04 2.97 2.24 3mspA12 ASP 75 H -0.01 0.38 0.01 -0.55 8.40 8.23 3mspA12 ASP 75 HA 0.03 -0.06 0.33 -0.75 4.63 4.17 3mspA12 ASP 75 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 3mspA12 ASP 75 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 3mspA12 THR 76 H 0.06 0.01 0.04 -0.55 8.28 7.84 3mspA12 THR 76 HA 0.17 0.10 0.27 -0.75 4.39 4.18 3mspA12 THR 76 HB 0.04 0.02 -0.08 -0.04 4.32 4.25 3mspA12 THR 76 HG23 0.00 0.08 -0.47 -0.04 1.22 0.79 3mspA12 PHE 77 H -0.02 0.46 0.29 -0.55 8.34 8.51 3mspA12 PHE 77 HA 0.03 0.14 0.67 -0.75 4.62 4.71 3mspA12 PHE 77 HB2 0.01 -0.14 0.11 -0.04 3.15 3.10 3mspA12 PHE 77 HB3 0.02 0.13 -0.22 -0.04 3.06 2.95 3mspA12 PHE 77 HD2 0.01 0.14 -0.19 -0.04 7.28 7.20 3mspA12 PHE 77 HE2 -0.20 0.02 -0.14 -0.04 7.38 7.02 3mspA12 PHE 77 HZ -0.36 -0.01 -0.10 -0.04 7.32 6.81 3mspA12 ASN 78 H 0.29 0.20 0.09 -0.55 8.53 8.57 3mspA12 ASN 78 HA -0.10 0.19 1.00 -0.75 4.76 5.09 3mspA12 ASN 78 HB2 0.07 0.05 0.13 -0.04 2.88 3.09 3mspA12 ASN 78 HB3 0.03 -0.15 0.03 -0.04 2.79 2.66 3mspA12 ASN 78 HD21 0.03 0.00 -0.01 -0.04 7.03 7.00 3mspA12 ASN 78 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 3mspA12 ALA 79 H -0.14 0.25 0.07 -0.55 8.40 8.03 3mspA12 ALA 79 HA 0.14 0.23 0.70 -0.75 4.34 4.65 3mspA12 ALA 79 HB3 0.07 0.03 0.06 -0.04 1.41 1.51 3mspA12 ALA 80 H 0.01 0.01 -0.44 -0.55 8.40 7.44 3mspA12 ALA 80 HA 0.01 0.22 0.76 -0.75 4.34 4.57 3mspA12 ALA 80 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 3mspA12 THR 81 H 0.03 0.05 -0.17 -0.55 8.28 7.64 3mspA12 THR 81 HA 0.01 0.21 0.67 -0.75 4.39 4.53 3mspA12 THR 81 HB 0.01 0.02 0.16 -0.04 4.32 4.47 3mspA12 THR 81 HG23 0.01 0.03 -0.19 -0.04 1.22 1.02 3mspA12 GLU 82 H 0.02 0.25 -0.16 -0.55 8.60 8.16 3mspA12 GLU 82 HA 0.01 0.10 0.74 -0.75 4.29 4.39 3mspA12 GLU 82 HB2 0.10 0.07 0.09 -0.04 2.09 2.30 3mspA12 GLU 82 HB3 0.02 -0.00 0.09 -0.04 1.99 2.06 3mspA12 GLU 82 HG2 0.06 -0.27 -0.58 -0.04 2.34 1.52 3mspA12 GLU 82 HG3 0.11 -0.04 0.04 -0.04 2.34 2.41 3mspA12 ASP 83 H -0.02 0.11 0.12 -0.55 8.40 8.07 3mspA12 ASP 83 HA -0.03 0.11 0.46 -0.75 4.63 4.42 3mspA12 ASP 83 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 3mspA12 ASP 83 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.58 3mspA12 LEU 84 H -0.05 0.19 0.05 -0.55 8.37 8.01 3mspA12 LEU 84 HA -0.18 0.13 0.84 -0.75 4.35 4.39 3mspA12 LEU 84 HB2 -0.14 0.02 0.21 -0.04 1.64 1.69 3mspA12 LEU 84 HB3 -0.62 -0.01 0.12 -0.04 1.64 1.09 3mspA12 LEU 84 HG -0.19 0.11 -0.31 -0.04 1.64 1.21 3mspA12 LEU 84 HD13 -0.33 -0.00 0.01 -0.04 0.93 0.57 3mspA12 LEU 84 HD23 -0.61 0.04 -0.16 -0.04 0.89 0.12 3mspA12 ASN 85 H -0.01 0.12 -0.09 -0.55 8.53 8.00 3mspA12 ASN 85 HA 0.05 0.22 0.58 -0.75 4.76 4.84 3mspA12 ASN 85 HB2 0.01 -0.02 0.02 -0.04 2.88 2.84 3mspA12 ASN 85 HB3 0.02 0.05 0.20 -0.04 2.79 3.02 3mspA12 ASN 85 HD21 0.03 -0.01 0.13 -0.04 7.03 7.14 3mspA12 ASN 85 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 3mspA12 ASN 86 H 0.02 0.03 0.10 -0.55 8.53 8.14 3mspA12 ASN 86 HA 0.00 0.28 0.82 -0.75 4.76 5.11 3mspA12 ASN 86 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.80 3mspA12 ASN 86 HB3 -0.01 0.04 0.14 -0.04 2.79 2.92 3mspA12 ASN 86 HD21 -0.02 -0.18 -0.23 -0.04 7.03 6.56 3mspA12 ASN 86 HD22 -0.01 0.07 -0.17 -0.04 7.74 7.58 3mspA12 ASP 87 H 0.04 0.04 0.04 -0.55 8.40 7.97 3mspA12 ASP 87 HA 0.00 0.10 0.93 -0.75 4.63 4.92 3mspA12 ASP 87 HB2 0.09 -0.03 0.10 -0.04 2.71 2.83 3mspA12 ASP 87 HB3 0.00 0.05 -0.03 -0.04 2.70 2.69 3mspA12 ARG 88 H -0.00 0.13 0.19 -0.55 8.46 8.22 3mspA12 ARG 88 HA -0.04 0.14 0.70 -0.75 4.34 4.40 3mspA12 ARG 88 HB2 -0.00 0.12 -0.15 -0.04 1.90 1.83 3mspA12 ARG 88 HB3 -0.01 0.03 -0.20 -0.04 1.80 1.59 3mspA12 ARG 88 HG2 0.00 -0.07 -0.15 -0.04 1.67 1.42 3mspA12 ARG 88 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 3mspA12 ARG 88 HD2 0.01 0.05 -0.12 -0.04 3.22 3.12 3mspA12 ARG 88 HD3 0.00 0.00 -0.15 -0.04 3.22 3.04 3mspA12 ILE 89 H -0.02 0.46 0.10 -0.55 8.25 8.24 3mspA12 ILE 89 HA 0.03 0.12 0.68 -0.75 4.18 4.26 3mspA12 ILE 89 HB 0.00 0.03 0.07 -0.04 1.89 1.96 3mspA12 ILE 89 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.35 3mspA12 ILE 89 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.08 3mspA12 ILE 89 HG23 0.06 0.01 -0.08 -0.04 0.93 0.87 3mspA12 ILE 89 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 3mspA12 THR 90 H 0.06 0.18 0.20 -0.55 8.28 8.17 3mspA12 THR 90 HA 0.09 0.19 0.75 -0.75 4.39 4.66 3mspA12 THR 90 HB 0.07 -0.04 0.09 -0.04 4.32 4.40 3mspA12 THR 90 HG23 0.07 -0.02 -0.21 -0.04 1.22 1.03 3mspA12 ILE 91 H 0.17 0.55 0.19 -0.55 8.25 8.61 3mspA12 ILE 91 HA 0.27 0.24 0.94 -0.75 4.18 4.88 3mspA12 ILE 91 HB 0.23 0.00 0.18 -0.04 1.89 2.26 3mspA12 ILE 91 HG12 0.05 0.03 -0.11 -0.04 1.49 1.41 3mspA12 ILE 91 HG13 0.15 -0.03 -0.19 -0.04 1.21 1.10 3mspA12 ILE 91 HG23 0.22 0.01 -0.17 -0.04 0.93 0.95 3mspA12 ILE 91 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 3mspA12 GLU 92 H 0.36 0.55 0.29 -0.55 8.60 9.26 3mspA12 GLU 92 HA 0.31 0.22 1.01 -0.75 4.29 5.08 3mspA12 GLU 92 HB2 0.44 0.01 0.05 -0.04 2.09 2.55 3mspA12 GLU 92 HB3 0.32 -0.00 -0.11 -0.04 1.99 2.16 3mspA12 GLU 92 HG2 0.15 -0.01 -0.20 -0.04 2.34 2.24 3mspA12 GLU 92 HG3 0.20 -0.13 -0.52 -0.04 2.34 1.85 3mspA12 TRP 93 H -0.05 0.60 0.29 -0.55 7.97 8.25 3mspA12 TRP 93 HA 0.35 0.46 0.94 -0.75 4.62 5.62 3mspA12 TRP 93 HB2 0.21 -0.01 -0.24 -0.04 3.23 3.15 3mspA12 TRP 93 HB3 0.28 -0.07 -0.29 -0.04 3.23 3.11 3mspA12 TRP 93 HD1 0.04 -0.08 -0.32 -0.04 7.22 6.82 3mspA12 TRP 93 HE1 0.01 0.18 -0.48 -0.04 10.20 9.86 3mspA12 TRP 93 HE3 0.14 -0.18 -0.23 -0.04 7.59 7.28 3mspA12 TRP 93 HZ2 0.01 -0.11 0.03 -0.04 7.44 7.32 3mspA12 TRP 93 HZ3 0.06 -0.03 0.09 -0.04 7.13 7.21 3mspA12 TRP 93 HH2 0.02 -0.02 -0.08 -0.04 7.19 7.08 3mspA12 THR 94 H 0.22 0.48 0.20 -0.55 8.28 8.63 3mspA12 THR 94 HA -0.16 0.06 0.73 -0.75 4.39 4.27 3mspA12 THR 94 HB -0.28 -0.04 -0.13 -0.04 4.32 3.83 3mspA12 THR 94 HG23 -0.32 0.04 0.06 -0.04 1.22 0.96 3mspA12 ASN 95 H -0.10 0.12 0.17 -0.55 8.53 8.17 3mspA12 ASN 95 HA -0.10 0.19 0.51 -0.75 4.76 4.61 3mspA12 ASN 95 HB2 -0.11 0.05 0.02 -0.04 2.88 2.80 3mspA12 ASN 95 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.76 3mspA12 ASN 95 HD21 -0.08 -0.01 0.02 -0.04 7.03 6.92 3mspA12 ASN 95 HD22 -0.09 -0.01 0.04 -0.04 7.74 7.64 3mspA12 THR 96 H -0.24 0.29 0.25 -0.55 8.28 8.03 3mspA12 THR 96 HA -0.95 0.20 0.88 -0.75 4.39 3.77 3mspA12 THR 96 HB -0.44 0.04 -0.01 -0.04 4.32 3.87 3mspA12 THR 96 HG23 -1.46 -0.02 -0.05 -0.04 1.22 -0.34 3mspA12 PRO 97 HA -0.07 0.02 0.31 -0.51 4.44 4.19 3mspA12 PRO 97 HB2 0.06 0.08 -0.13 -0.04 2.28 2.26 3mspA12 PRO 97 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 3mspA12 PRO 97 HG2 0.26 0.03 -0.01 -0.04 2.03 2.27 3mspA12 PRO 97 HG3 0.02 0.05 0.02 -0.04 2.03 2.09 3mspA12 PRO 97 HD2 -0.34 0.08 0.16 -0.04 3.68 3.54 3mspA12 PRO 97 HD3 -0.58 0.26 0.24 -0.04 3.65 3.54 3mspA12 ASP 98 H -0.02 0.10 0.13 -0.55 8.40 8.06 3mspA12 ASP 98 HA -0.02 -0.00 0.43 -0.75 4.63 4.28 3mspA12 ASP 98 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 3mspA12 ASP 98 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 3mspA12 GLY 99 H -0.00 0.10 0.23 -0.55 8.43 8.21 3mspA12 GLY 99 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 3mspA12 GLY 99 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 3mspA12 ALA 100 H 0.01 0.25 -0.07 -0.55 8.40 8.04 3mspA12 ALA 100 HA 0.18 0.05 0.27 -0.75 4.34 4.08 3mspA12 ALA 100 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 3mspA12 ALA 101 H 0.06 -0.13 -0.53 -0.55 8.40 7.25 3mspA12 ALA 101 HA 0.07 -0.04 0.24 -0.75 4.34 3.84 3mspA12 ALA 101 HB3 0.09 0.07 -0.05 -0.04 1.41 1.48 3mspA12 LYS 102 H 0.08 0.13 0.03 -0.55 8.42 8.10 3mspA12 LYS 102 HA 0.12 0.11 0.58 -0.75 4.32 4.37 3mspA12 LYS 102 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 3mspA12 LYS 102 HB3 0.07 0.01 0.21 -0.04 1.79 2.03 3mspA12 LYS 102 HG2 0.07 0.00 0.06 -0.04 1.46 1.55 3mspA12 LYS 102 HG3 0.10 0.02 -0.07 -0.04 1.46 1.47 3mspA12 LYS 102 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.67 3mspA12 LYS 102 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 3mspA12 LYS 102 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 3mspA12 LYS 102 HE3 0.06 0.00 0.00 -0.04 2.99 3.02 3mspA12 GLN 103 H 0.24 0.54 -0.23 -0.55 8.47 8.48 3mspA12 GLN 103 HA 0.16 -0.04 0.42 -0.75 4.36 4.15 3mspA12 GLN 103 HB2 0.09 -0.09 -0.50 -0.04 2.15 1.61 3mspA12 GLN 103 HB3 0.07 0.10 -0.11 -0.04 2.02 2.03 3mspA12 GLN 103 HG2 0.08 -0.08 0.15 -0.04 2.40 2.51 3mspA12 GLN 103 HG3 0.06 0.06 0.10 -0.04 2.39 2.57 3mspA12 GLN 103 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 3mspA12 GLN 103 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 3mspA12 PHE 104 H 0.25 0.07 0.06 -0.55 8.34 8.16 3mspA12 PHE 104 HA 0.20 0.06 0.37 -0.75 4.62 4.49 3mspA12 PHE 104 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 3mspA12 PHE 104 HB3 -0.10 0.00 -0.02 -0.04 3.06 2.91 3mspA12 PHE 104 HD2 0.04 0.09 -0.06 -0.04 7.28 7.31 3mspA12 PHE 104 HE2 0.09 0.00 -0.19 -0.04 7.38 7.25 3mspA12 PHE 104 HZ -0.10 -0.00 -0.09 -0.04 7.32 7.09 3mspA12 ARG 105 H -2.74 0.20 0.24 -0.55 8.46 5.60 3mspA12 ARG 105 HA -0.62 0.20 0.78 -0.75 4.34 3.94 3mspA12 ARG 105 HB2 -0.89 0.26 -0.13 -0.04 1.90 1.09 3mspA12 ARG 105 HB3 -1.81 -0.16 0.03 -0.04 1.80 -0.19 3mspA12 ARG 105 HG2 -0.42 -0.08 0.01 -0.04 1.67 1.14 3mspA12 ARG 105 HG3 -0.38 -0.06 0.14 -0.04 1.67 1.34 3mspA12 ARG 105 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.02 3mspA12 ARG 105 HD3 -0.16 0.11 -0.03 -0.04 3.22 3.10 3mspA12 ARG 106 H -0.41 0.24 0.09 -0.55 8.46 7.83 3mspA12 ARG 106 HA -0.25 0.21 0.66 -0.75 4.34 4.20 3mspA12 ARG 106 HB2 -0.11 0.02 0.05 -0.04 1.90 1.82 3mspA12 ARG 106 HB3 -0.12 0.03 0.07 -0.04 1.80 1.73 3mspA12 ARG 106 HG2 -0.04 0.01 0.07 -0.04 1.67 1.66 3mspA12 ARG 106 HG3 -0.03 0.00 0.09 -0.04 1.67 1.69 3mspA12 ARG 106 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 3mspA12 ARG 106 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 3mspA12 GLU 107 H -0.70 0.09 -0.56 -0.55 8.60 6.88 3mspA12 GLU 107 HA -0.07 0.24 0.83 -0.75 4.29 4.54 3mspA12 GLU 107 HB2 -0.27 -0.01 0.01 -0.04 2.09 1.78 3mspA12 GLU 107 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3mspA12 GLU 107 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 3mspA12 GLU 107 HG3 -0.09 0.02 -0.13 -0.04 2.34 2.09 3mspA12 TRP 108 H -0.36 0.20 -0.16 -0.55 7.97 7.10 3mspA12 TRP 108 HA -0.14 0.18 0.64 -0.75 4.62 4.54 3mspA12 TRP 108 HB2 -0.17 0.07 0.08 -0.04 3.23 3.17 3mspA12 TRP 108 HB3 -0.24 0.12 0.18 -0.04 3.23 3.24 3mspA12 TRP 108 HD1 -0.09 0.05 -0.26 -0.04 7.22 6.88 3mspA12 TRP 108 HE1 -0.07 0.05 -0.00 -0.04 10.20 10.14 3mspA12 TRP 108 HE3 -0.11 0.08 0.11 -0.04 7.59 7.63 3mspA12 TRP 108 HZ2 -0.06 0.23 0.03 -0.04 7.44 7.61 3mspA12 TRP 108 HZ3 0.08 0.07 0.08 -0.04 7.13 7.32 3mspA12 TRP 108 HH2 -0.00 0.11 -0.23 -0.04 7.19 7.03 3mspA12 PHE 109 H 0.15 0.08 -0.79 -0.55 8.34 7.22 3mspA12 PHE 109 HA 0.07 0.16 0.62 -0.75 4.62 4.71 3mspA12 PHE 109 HB2 0.03 0.00 -0.14 -0.04 3.15 3.00 3mspA12 PHE 109 HB3 0.05 0.01 0.11 -0.04 3.06 3.19 3mspA12 PHE 109 HD2 0.07 -0.10 -0.19 -0.04 7.28 7.02 3mspA12 PHE 109 HE2 0.29 -0.04 -0.16 -0.04 7.38 7.43 3mspA12 PHE 109 HZ 0.31 0.17 -0.18 -0.04 7.32 7.58 3mspA12 GLN 110 H 0.07 0.21 -0.22 -0.55 8.47 7.99 3mspA12 GLN 110 HA 0.06 0.23 0.79 -0.75 4.36 4.68 3mspA12 GLN 110 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 3mspA12 GLN 110 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 3mspA12 GLN 110 HG2 0.02 -0.12 0.08 -0.04 2.40 2.34 3mspA12 GLN 110 HG3 0.03 0.04 -0.11 -0.04 2.39 2.30 3mspA12 GLN 110 HE21 0.03 0.10 0.00 -0.04 6.97 7.07 3mspA12 GLN 110 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 3mspA12 GLY 111 H 0.04 0.03 -0.54 -0.55 8.43 7.41 3mspA12 GLY 111 HA2 0.00 0.02 0.18 -0.51 4.01 3.70 3mspA12 GLY 111 HA3 0.01 0.19 0.66 -0.51 4.01 4.36 3mspA12 ASP 112 H -0.03 0.11 -0.09 -0.55 8.40 7.85 3mspA12 ASP 112 HA -0.02 0.19 0.88 -0.75 4.63 4.93 3mspA12 ASP 112 HB2 -0.02 -0.07 -0.06 -0.04 2.71 2.52 3mspA12 ASP 112 HB3 -0.04 0.03 -0.07 -0.04 2.70 2.57 3mspA12 GLY 113 H -0.03 0.17 0.05 -0.55 8.43 8.07 3mspA12 GLY 113 HA2 -0.04 0.01 0.37 -0.51 4.01 3.83 3mspA12 GLY 113 HA3 -0.06 0.01 0.39 -0.51 4.01 3.84 3mspA12 MET 114 H -0.09 0.18 0.24 -0.55 8.47 8.25 3mspA12 MET 114 HA -0.07 0.00 0.48 -0.75 4.52 4.18 3mspA12 MET 114 HB2 -0.08 0.04 -0.02 -0.04 2.15 2.05 3mspA12 MET 114 HB3 -0.05 0.12 0.03 -0.04 2.03 2.08 3mspA12 MET 114 HG2 -0.06 -0.12 -0.40 -0.04 2.63 2.02 3mspA12 MET 114 HG3 -0.08 0.03 0.06 -0.04 2.56 2.52 3mspA12 MET 114 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.90 3mspA12 VAL 115 H -0.11 0.08 0.12 -0.55 8.24 7.79 3mspA12 VAL 115 HA -0.26 0.13 0.74 -0.75 4.13 3.98 3mspA12 VAL 115 HB -0.08 -0.05 0.03 -0.04 2.12 1.99 3mspA12 VAL 115 HG13 -0.18 0.05 -0.15 -0.04 0.97 0.65 3mspA12 VAL 115 HG23 -0.28 0.00 0.03 -0.04 0.95 0.67 3mspA12 ARG 116 H -0.60 0.49 0.36 -0.55 8.46 8.17 3mspA12 ARG 116 HA -0.31 0.14 1.02 -0.75 4.34 4.44 3mspA12 ARG 116 HB2 -0.50 0.02 0.11 -0.04 1.90 1.50 3mspA12 ARG 116 HB3 -1.14 -0.02 0.09 -0.04 1.80 0.69 3mspA12 ARG 116 HG2 -0.19 0.02 0.04 -0.04 1.67 1.51 3mspA12 ARG 116 HG3 -0.16 -0.02 0.02 -0.04 1.67 1.47 3mspA12 ARG 116 HD2 -0.12 -0.04 -0.11 -0.04 3.22 2.91 3mspA12 ARG 116 HD3 -0.20 0.02 0.06 -0.04 3.22 3.06 3mspA12 ARG 117 H -0.18 0.23 0.21 -0.55 8.46 8.16 3mspA12 ARG 117 HA 0.08 0.39 1.10 -0.75 4.34 5.16 3mspA12 ARG 117 HB2 0.16 0.01 -0.38 -0.04 1.90 1.65 3mspA12 ARG 117 HB3 0.08 -0.10 -0.19 -0.04 1.80 1.55 3mspA12 ARG 117 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 3mspA12 ARG 117 HG3 0.07 -0.01 -0.23 -0.04 1.67 1.45 3mspA12 ARG 117 HD2 0.03 -0.04 -0.22 -0.04 3.22 2.95 3mspA12 ARG 117 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3mspA12 LYS 118 H 0.33 0.48 0.27 -0.55 8.42 8.95 3mspA12 LYS 118 HA 0.10 0.14 0.96 -0.75 4.32 4.77 3mspA12 LYS 118 HB2 0.11 0.08 0.02 -0.04 1.87 2.05 3mspA12 LYS 118 HB3 0.23 0.01 -0.07 -0.04 1.79 1.91 3mspA12 LYS 118 HG2 0.25 -0.07 0.20 -0.04 1.46 1.80 3mspA12 LYS 118 HG3 0.11 0.05 -0.10 -0.04 1.46 1.48 3mspA12 LYS 118 HD2 0.57 -0.02 -0.04 -0.04 1.69 2.15 3mspA12 LYS 118 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 3mspA12 LYS 118 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 3mspA12 LYS 118 HE3 0.13 0.01 0.01 -0.04 2.99 3.09 3mspA12 ASN 119 H 0.06 0.16 0.16 -0.55 8.53 8.36 3mspA12 ASN 119 HA 0.05 0.26 0.94 -0.75 4.76 5.26 3mspA12 ASN 119 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 3mspA12 ASN 119 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 3mspA12 ASN 119 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 3mspA12 ASN 119 HD22 0.04 0.02 -0.14 -0.04 7.74 7.62 3mspA12 LEU 120 H 0.02 0.33 0.07 -0.55 8.37 8.25 3mspA12 LEU 120 HA -0.01 0.40 0.89 -0.75 4.35 4.88 3mspA12 LEU 120 HB2 -0.02 -0.12 0.06 -0.04 1.64 1.52 3mspA12 LEU 120 HB3 -0.05 -0.10 -0.16 -0.04 1.64 1.30 3mspA12 LEU 120 HG 0.02 -0.01 -0.39 -0.04 1.64 1.22 3mspA12 LEU 120 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3mspA12 LEU 120 HD23 -0.00 0.03 -0.58 -0.04 0.89 0.30 3mspA12 PRO 121 HA -0.04 -0.02 0.46 -0.51 4.44 4.33 3mspA12 PRO 121 HB2 -0.04 0.00 0.00 -0.04 2.28 2.20 3mspA12 PRO 121 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 3mspA12 PRO 121 HG2 -0.02 0.03 0.09 -0.04 2.03 2.10 3mspA12 PRO 121 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 3mspA12 PRO 121 HD2 -0.02 0.32 0.37 -0.04 3.68 4.30 3mspA12 PRO 121 HD3 -0.01 0.34 0.05 -0.04 3.65 3.99 3mspA12 ILE 122 H -0.08 0.31 0.37 -0.55 8.25 8.30 3mspA12 ILE 122 HA -0.33 0.25 0.93 -0.75 4.18 4.28 3mspA12 ILE 122 HB -0.14 0.01 0.11 -0.04 1.89 1.83 3mspA12 ILE 122 HG12 -0.11 -0.02 -0.22 -0.04 1.49 1.10 3mspA12 ILE 122 HG13 -0.09 -0.14 -0.25 -0.04 1.21 0.70 3mspA12 ILE 122 HG23 -0.64 -0.02 -0.05 -0.04 0.93 0.18 3mspA12 ILE 122 HD13 -0.35 0.03 -0.10 -0.04 0.88 0.43 3mspA12 GLU 123 H -0.46 0.20 0.36 -0.55 8.60 8.16 3mspA12 GLU 123 HA -0.02 0.20 0.90 -0.75 4.29 4.61 3mspA12 GLU 123 HB2 -0.15 0.08 0.01 -0.04 2.09 2.00 3mspA12 GLU 123 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.78 3mspA12 GLU 123 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 3mspA12 GLU 123 HG3 -0.06 0.07 -0.37 -0.04 2.34 1.94 3mspA12 TYR 124 H 0.22 0.22 0.09 -0.55 8.29 8.27 3mspA12 TYR 124 HA 0.23 0.37 0.94 -0.75 4.56 5.35 3mspA12 TYR 124 HB2 0.16 -0.01 0.17 -0.04 3.06 3.34 3mspA12 TYR 124 HB3 0.39 0.01 -0.02 -0.04 2.98 3.31 3mspA12 TYR 124 HD2 -0.31 0.03 -0.08 -0.04 7.15 6.74 3mspA12 TYR 124 HE2 -0.19 -0.00 -0.13 -0.04 6.85 6.48 3mspA12 ASN 125 H 0.27 0.54 -0.10 -0.55 8.53 8.69 3mspA12 ASN 125 HA 0.12 0.11 0.64 -0.75 4.76 4.87 3mspA12 ASN 125 HB2 0.08 0.07 -0.06 -0.04 2.88 2.93 3mspA12 ASN 125 HB3 0.07 -0.07 0.25 -0.04 2.79 3.00 3mspA12 ASN 125 HD21 0.03 -0.00 0.03 -0.04 7.03 7.05 3mspA12 ASN 125 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3mspA12 LEU 126 H 0.14 0.41 0.00 -0.55 8.37 8.38 3mspA12 LEU 126 HA -0.12 0.06 0.30 -0.75 4.35 3.84 3mspA12 LEU 126 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 3mspA12 LEU 126 HB3 0.01 0.01 0.06 -0.04 1.64 1.67 3mspA12 LEU 126 HG 0.33 0.01 -0.12 -0.04 1.64 1.82 3mspA12 LEU 126 HD13 0.11 0.02 0.04 -0.04 0.93 1.06 3mspA12 LEU 126 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79