============================================================================= 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 -4.226 -6.202 -1.286 -99.200 -91.000 TYR 23 0.840 1.581 -9.786 -3.474 -99.200 -91.000 HIS 27 0.900 2.655 -7.345 3.892 -99.200 -91.000 TYR 29 0.840 -1.606 -3.284 0.841 -99.200 -91.000 HIS 30 0.900 -5.544 -0.515 7.418 -99.200 -91.000 TRP 43 1.040 -20.965 0.039 4.360 -99.200 -91.000 TRP6 43 1.020 -19.356 -1.542 5.049 -99.200 -91.000 PHE 77 1.000 0.101 -14.589 -4.121 -99.200 -91.000 TRP 93 1.040 -24.400 2.080 -1.746 -99.200 -91.000 TRP6 93 1.020 -22.853 1.518 -3.437 -99.200 -91.000 PHE 104 1.000 -25.313 -6.294 5.691 -99.200 -91.000 TRP 108 1.040 -31.808 -2.951 6.253 -99.200 -91.000 TRP6 108 1.020 -29.851 -2.232 7.359 -99.200 -91.000 PHE 109 1.000 -28.101 -5.416 -0.132 -99.200 -91.000 TYR 124 0.840 -1.884 -10.255 -7.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mspA2 ALA 1 HA -0.00 -0.06 0.18 -0.75 4.34 3.71 3mspA2 ALA 1 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 3mspA2 GLN 2 H -0.00 0.10 0.02 -0.55 8.47 8.04 3mspA2 GLN 2 HA 0.00 0.18 0.79 -0.75 4.36 4.57 3mspA2 GLN 2 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3mspA2 GLN 2 HB3 -0.00 -0.04 0.21 -0.04 2.02 2.15 3mspA2 GLN 2 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 3mspA2 GLN 2 HG3 0.00 0.15 -0.05 -0.04 2.39 2.46 3mspA2 GLN 2 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 3mspA2 GLN 2 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3mspA2 SER 3 H -0.00 0.30 -0.01 -0.55 8.46 8.20 3mspA2 SER 3 HA -0.00 0.10 0.54 -0.75 4.49 4.38 3mspA2 SER 3 HB2 -0.00 0.03 -0.00 -0.04 3.95 3.93 3mspA2 SER 3 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 3mspA2 VAL 4 H -0.00 0.16 0.15 -0.55 8.24 8.00 3mspA2 VAL 4 HA 0.00 0.19 0.81 -0.75 4.13 4.39 3mspA2 VAL 4 HB 0.01 0.07 0.01 -0.04 2.12 2.17 3mspA2 VAL 4 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 3mspA2 VAL 4 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.90 3mspA2 PRO 5 HA -0.01 0.06 0.47 -0.51 4.44 4.45 3mspA2 PRO 5 HB2 0.01 0.12 -0.01 -0.04 2.28 2.37 3mspA2 PRO 5 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 3mspA2 PRO 5 HG2 0.03 0.01 -0.06 -0.04 2.03 1.97 3mspA2 PRO 5 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3mspA2 PRO 5 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 3mspA2 PRO 5 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 3mspA2 PRO 6 HA 0.07 0.00 0.43 -0.51 4.44 4.43 3mspA2 PRO 6 HB2 -0.04 0.05 -0.11 -0.04 2.28 2.14 3mspA2 PRO 6 HB3 -0.04 -0.03 0.16 -0.04 2.02 2.06 3mspA2 PRO 6 HG2 -0.14 -0.03 0.01 -0.04 2.03 1.83 3mspA2 PRO 6 HG3 -0.18 0.23 -0.09 -0.04 2.03 1.94 3mspA2 PRO 6 HD2 -0.03 0.06 0.16 -0.04 3.68 3.82 3mspA2 PRO 6 HD3 -0.04 0.09 0.25 -0.04 3.65 3.90 3mspA2 GLY 7 H 0.14 0.11 0.10 -0.55 8.43 8.24 3mspA2 GLY 7 HA2 0.12 0.03 0.30 -0.51 4.01 3.95 3mspA2 GLY 7 HA3 0.13 -0.09 0.29 -0.51 4.01 3.83 3mspA2 ASP 8 H 0.17 0.09 0.16 -0.55 8.40 8.28 3mspA2 ASP 8 HA 0.62 0.05 0.38 -0.75 4.63 4.93 3mspA2 ASP 8 HB2 0.11 -0.07 0.11 -0.04 2.71 2.82 3mspA2 ASP 8 HB3 0.19 0.06 -0.00 -0.04 2.70 2.91 3mspA2 ILE 9 H -0.16 0.12 0.19 -0.55 8.25 7.85 3mspA2 ILE 9 HA -0.24 -0.01 0.89 -0.75 4.18 4.07 3mspA2 ILE 9 HB -0.59 0.11 0.09 -0.04 1.89 1.45 3mspA2 ILE 9 HG12 -3.14 -0.03 -0.04 -0.04 1.49 -1.76 3mspA2 ILE 9 HG13 -1.29 -0.06 0.15 -0.04 1.21 -0.03 3mspA2 ILE 9 HG23 -0.86 -0.03 -0.01 -0.04 0.93 -0.01 3mspA2 ILE 9 HD13 -0.70 -0.01 -0.20 -0.04 0.88 -0.07 3mspA2 ASN 10 H -0.17 0.16 0.24 -0.55 8.53 8.22 3mspA2 ASN 10 HA -0.10 0.11 0.59 -0.75 4.76 4.61 3mspA2 ASN 10 HB2 -0.08 -0.05 0.09 -0.04 2.88 2.80 3mspA2 ASN 10 HB3 -0.09 0.01 -0.12 -0.04 2.79 2.56 3mspA2 ASN 10 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 3mspA2 ASN 10 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 3mspA2 THR 11 H -0.09 0.17 0.20 -0.55 8.28 8.01 3mspA2 THR 11 HA -0.15 0.33 0.92 -0.75 4.39 4.75 3mspA2 THR 11 HB -0.09 0.24 -0.04 -0.04 4.32 4.39 3mspA2 THR 11 HG23 -0.21 0.01 -0.14 -0.04 1.22 0.84 3mspA2 GLN 12 H -0.09 0.43 0.12 -0.55 8.47 8.38 3mspA2 GLN 12 HA -0.05 -0.09 0.61 -0.75 4.36 4.08 3mspA2 GLN 12 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.17 3mspA2 GLN 12 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 3mspA2 GLN 12 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 3mspA2 GLN 12 HG3 -0.05 0.22 -0.44 -0.04 2.39 2.07 3mspA2 GLN 12 HE21 -0.05 0.01 -0.18 -0.04 6.97 6.71 3mspA2 GLN 12 HE22 -0.05 -0.01 -0.19 -0.04 7.69 7.41 3mspA2 PRO 13 HA -0.03 0.06 0.34 -0.51 4.44 4.30 3mspA2 PRO 13 HB2 -0.03 -0.02 -0.28 -0.04 2.28 1.90 3mspA2 PRO 13 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 3mspA2 PRO 13 HG2 -0.06 -0.03 -0.02 -0.04 2.03 1.88 3mspA2 PRO 13 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 3mspA2 PRO 13 HD2 -0.06 0.07 0.12 -0.04 3.68 3.78 3mspA2 PRO 13 HD3 -0.05 0.19 0.38 -0.04 3.65 4.13 3mspA2 SER 14 H -0.03 0.06 0.15 -0.55 8.46 8.09 3mspA2 SER 14 HA -0.03 0.21 0.77 -0.75 4.49 4.68 3mspA2 SER 14 HB2 -0.03 0.12 0.17 -0.04 3.95 4.16 3mspA2 SER 14 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.88 3mspA2 GLN 15 H -0.01 -0.15 0.05 -0.55 8.47 7.81 3mspA2 GLN 15 HA 0.00 0.29 1.01 -0.75 4.36 4.91 3mspA2 GLN 15 HB2 -0.00 -0.05 0.00 -0.04 2.15 2.06 3mspA2 GLN 15 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 3mspA2 GLN 15 HG2 0.01 0.01 -0.03 -0.04 2.40 2.34 3mspA2 GLN 15 HG3 0.01 0.06 0.10 -0.04 2.39 2.51 3mspA2 GLN 15 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 3mspA2 GLN 15 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3mspA2 LYS 16 H -0.01 -0.01 0.11 -0.55 8.42 7.96 3mspA2 LYS 16 HA -0.00 0.15 0.43 -0.75 4.32 4.14 3mspA2 LYS 16 HB2 0.01 0.12 -0.06 -0.04 1.87 1.90 3mspA2 LYS 16 HB3 0.01 0.16 -0.20 -0.04 1.79 1.71 3mspA2 LYS 16 HG2 -0.00 -0.13 -0.03 -0.04 1.46 1.25 3mspA2 LYS 16 HG3 0.00 0.01 -0.28 -0.04 1.46 1.15 3mspA2 LYS 16 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 3mspA2 LYS 16 HD3 0.01 0.05 -0.17 -0.04 1.68 1.53 3mspA2 LYS 16 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 3mspA2 LYS 16 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 3mspA2 ILE 17 H -0.01 0.56 0.15 -0.55 8.25 8.40 3mspA2 ILE 17 HA -0.07 0.13 0.91 -0.75 4.18 4.40 3mspA2 ILE 17 HB -0.08 0.02 -0.04 -0.04 1.89 1.75 3mspA2 ILE 17 HG12 -0.38 -0.06 -0.25 -0.04 1.49 0.76 3mspA2 ILE 17 HG13 -0.18 0.00 0.04 -0.04 1.21 1.02 3mspA2 ILE 17 HG23 0.00 0.00 -0.05 -0.04 0.93 0.85 3mspA2 ILE 17 HD13 -0.35 0.02 -0.09 -0.04 0.88 0.41 3mspA2 VAL 18 H -0.12 0.20 0.07 -0.55 8.24 7.84 3mspA2 VAL 18 HA -0.02 0.16 1.02 -0.75 4.13 4.53 3mspA2 VAL 18 HB -0.00 0.02 -0.22 -0.04 2.12 1.88 3mspA2 VAL 18 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.94 3mspA2 VAL 18 HG23 0.05 0.01 -0.53 -0.04 0.95 0.43 3mspA2 PHE 19 H 0.13 0.28 0.18 -0.55 8.34 8.38 3mspA2 PHE 19 HA -0.89 0.00 0.43 -0.75 4.62 3.40 3mspA2 PHE 19 HB2 -0.08 0.01 0.19 -0.04 3.15 3.22 3mspA2 PHE 19 HB3 -0.02 0.07 -0.03 -0.04 3.06 3.04 3mspA2 PHE 19 HD2 -0.17 0.00 0.01 -0.04 7.28 7.08 3mspA2 PHE 19 HE2 0.03 0.08 -0.00 -0.04 7.38 7.45 3mspA2 PHE 19 HZ -0.02 0.07 -0.01 -0.04 7.32 7.31 3mspA2 ASN 20 H -0.16 0.10 0.29 -0.55 8.53 8.21 3mspA2 ASN 20 HA -0.02 -0.02 0.59 -0.75 4.76 4.55 3mspA2 ASN 20 HB2 0.12 -0.04 0.20 -0.04 2.88 3.12 3mspA2 ASN 20 HB3 -0.00 0.11 0.08 -0.04 2.79 2.94 3mspA2 ASN 20 HD21 0.02 -0.00 0.19 -0.04 7.03 7.20 3mspA2 ASN 20 HD22 -0.00 -0.06 0.08 -0.04 7.74 7.72 3mspA2 ALA 21 H -0.09 0.36 0.26 -0.55 8.40 8.38 3mspA2 ALA 21 HA -0.52 -0.04 0.20 -0.75 4.34 3.23 3mspA2 ALA 21 HB3 -0.10 0.05 0.15 -0.04 1.41 1.47 3mspA2 PRO 22 HA -0.11 0.04 0.39 -0.51 4.44 4.25 3mspA2 PRO 22 HB2 0.05 -0.11 0.06 -0.04 2.28 2.24 3mspA2 PRO 22 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 3mspA2 PRO 22 HG2 0.16 -0.04 0.02 -0.04 2.03 2.13 3mspA2 PRO 22 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 3mspA2 PRO 22 HD2 -0.07 0.10 0.23 -0.04 3.68 3.90 3mspA2 PRO 22 HD3 -0.05 0.13 0.29 -0.04 3.65 3.99 3mspA2 TYR 23 H 0.04 0.15 0.10 -0.55 8.29 8.03 3mspA2 TYR 23 HA 0.21 0.33 0.77 -0.75 4.56 5.12 3mspA2 TYR 23 HB2 -0.17 -0.03 0.11 -0.04 3.06 2.92 3mspA2 TYR 23 HB3 -0.01 -0.02 0.19 -0.04 2.98 3.10 3mspA2 TYR 23 HD2 0.15 0.00 -0.06 -0.04 7.15 7.19 3mspA2 TYR 23 HE2 0.23 -0.04 -0.12 -0.04 6.85 6.89 3mspA2 ASP 24 H 0.13 0.13 -0.46 -0.55 8.40 7.65 3mspA2 ASP 24 HA 0.06 0.18 0.78 -0.75 4.63 4.90 3mspA2 ASP 24 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 3mspA2 ASP 24 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 3mspA2 ASP 25 H 0.03 0.21 -0.25 -0.55 8.40 7.84 3mspA2 ASP 25 HA -0.07 0.13 0.65 -0.75 4.63 4.59 3mspA2 ASP 25 HB2 0.01 -0.07 -0.25 -0.04 2.71 2.35 3mspA2 ASP 25 HB3 -0.36 0.08 -0.19 -0.04 2.70 2.18 3mspA2 LYS 26 H -0.12 0.13 0.10 -0.55 8.42 7.97 3mspA2 LYS 26 HA -0.06 0.26 0.61 -0.75 4.32 4.38 3mspA2 LYS 26 HB2 -0.03 -0.04 0.20 -0.04 1.87 1.95 3mspA2 LYS 26 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 3mspA2 LYS 26 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 3mspA2 LYS 26 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.48 3mspA2 LYS 26 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 3mspA2 LYS 26 HD3 0.01 0.09 0.03 -0.04 1.68 1.76 3mspA2 LYS 26 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3mspA2 LYS 26 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 3mspA2 HIS 27 H 0.06 0.25 0.27 -0.55 8.41 8.44 3mspA2 HIS 27 HA 0.05 0.15 0.91 -0.75 4.63 4.98 3mspA2 HIS 27 HB2 0.42 -0.01 0.07 -0.04 3.26 3.69 3mspA2 HIS 27 HB3 0.02 0.00 -0.03 -0.04 3.20 3.14 3mspA2 HIS 27 HD2 0.18 0.01 0.04 -0.04 6.97 7.16 3mspA2 HIS 27 HE1 0.03 -0.06 -0.11 -0.04 7.75 7.56 3mspA2 THR 28 H 0.04 0.20 0.09 -0.55 8.28 8.07 3mspA2 THR 28 HA 0.12 0.23 0.76 -0.75 4.39 4.75 3mspA2 THR 28 HB -0.13 0.01 0.12 -0.04 4.32 4.27 3mspA2 THR 28 HG23 -0.17 -0.00 -0.26 -0.04 1.22 0.75 3mspA2 TYR 29 H 0.29 0.53 0.07 -0.55 8.29 8.63 3mspA2 TYR 29 HA -0.17 0.09 0.77 -0.75 4.56 4.50 3mspA2 TYR 29 HB2 -0.54 0.05 0.16 -0.04 3.06 2.69 3mspA2 TYR 29 HB3 -0.38 0.07 -0.01 -0.04 2.98 2.62 3mspA2 TYR 29 HD2 -0.06 0.07 -0.08 -0.04 7.15 7.05 3mspA2 TYR 29 HE2 0.05 0.03 -0.00 -0.04 6.85 6.90 3mspA2 HIS 30 H -0.06 0.14 0.21 -0.55 8.41 8.15 3mspA2 HIS 30 HA 0.01 0.17 0.65 -0.75 4.63 4.70 3mspA2 HIS 30 HB2 -0.04 -0.07 0.07 -0.04 3.26 3.19 3mspA2 HIS 30 HB3 -0.02 0.13 0.22 -0.04 3.20 3.48 3mspA2 HIS 30 HD2 0.00 0.07 -0.04 -0.04 6.97 6.95 3mspA2 HIS 30 HE1 -0.05 -0.02 0.07 -0.04 7.75 7.70 3mspA2 ILE 31 H 0.05 0.30 0.18 -0.55 8.25 8.23 3mspA2 ILE 31 HA -0.02 0.28 0.95 -0.75 4.18 4.64 3mspA2 ILE 31 HB -0.07 -0.08 -0.11 -0.04 1.89 1.59 3mspA2 ILE 31 HG12 -0.04 0.08 -0.25 -0.04 1.49 1.23 3mspA2 ILE 31 HG13 -0.01 -0.04 -0.50 -0.04 1.21 0.63 3mspA2 ILE 31 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 3mspA2 ILE 31 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 3mspA2 LYS 32 H -0.06 0.49 0.26 -0.55 8.42 8.56 3mspA2 LYS 32 HA -0.08 0.21 0.98 -0.75 4.32 4.68 3mspA2 LYS 32 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.79 3mspA2 LYS 32 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.80 3mspA2 LYS 32 HG2 -0.07 -0.03 -0.29 -0.04 1.46 1.03 3mspA2 LYS 32 HG3 -0.07 0.07 0.01 -0.04 1.46 1.43 3mspA2 LYS 32 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 3mspA2 LYS 32 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 3mspA2 LYS 32 HE2 -0.04 -0.03 -0.11 -0.04 2.99 2.77 3mspA2 LYS 32 HE3 -0.05 0.04 -0.11 -0.04 2.99 2.83 3mspA2 ILE 33 H -0.14 0.47 0.32 -0.55 8.25 8.36 3mspA2 ILE 33 HA -0.22 0.39 1.01 -0.75 4.18 4.61 3mspA2 ILE 33 HB -0.39 -0.06 -0.07 -0.04 1.89 1.33 3mspA2 ILE 33 HG12 -0.33 0.04 -0.25 -0.04 1.49 0.90 3mspA2 ILE 33 HG13 -0.26 -0.07 -0.55 -0.04 1.21 0.29 3mspA2 ILE 33 HG23 -0.51 0.05 -0.05 -0.04 0.93 0.38 3mspA2 ILE 33 HD13 -0.66 -0.01 -0.24 -0.04 0.88 -0.08 3mspA2 THR 34 H -0.25 0.52 0.27 -0.55 8.28 8.27 3mspA2 THR 34 HA -0.11 0.35 0.77 -0.75 4.39 4.65 3mspA2 THR 34 HB -0.10 -0.11 -0.06 -0.04 4.32 4.01 3mspA2 THR 34 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 3mspA2 ASN 35 H -0.06 0.47 0.14 -0.55 8.53 8.53 3mspA2 ASN 35 HA -0.13 0.18 0.91 -0.75 4.76 4.97 3mspA2 ASN 35 HB2 -0.03 -0.05 -0.05 -0.04 2.88 2.71 3mspA2 ASN 35 HB3 -0.01 0.21 0.22 -0.04 2.79 3.18 3mspA2 ASN 35 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3mspA2 ASN 35 HD22 0.04 -0.15 -0.19 -0.04 7.74 7.39 3mspA2 ALA 36 H -0.06 0.23 -0.08 -0.55 8.40 7.95 3mspA2 ALA 36 HA -0.01 0.00 0.33 -0.75 4.34 3.91 3mspA2 ALA 36 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 3mspA2 GLY 37 H 0.03 -0.01 -0.78 -0.55 8.43 7.12 3mspA2 GLY 37 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 3mspA2 GLY 37 HA3 0.05 -0.05 0.29 -0.51 4.01 3.79 3mspA2 GLY 38 H 0.02 0.11 0.11 -0.55 8.43 8.12 3mspA2 GLY 38 HA2 0.01 0.21 0.90 -0.51 4.01 4.62 3mspA2 GLY 38 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 3mspA2 ARG 39 H 0.02 0.22 -0.30 -0.55 8.46 7.85 3mspA2 ARG 39 HA -0.01 0.13 0.60 -0.75 4.34 4.31 3mspA2 ARG 39 HB2 -0.01 0.05 -0.06 -0.04 1.90 1.84 3mspA2 ARG 39 HB3 -0.03 -0.02 0.17 -0.04 1.80 1.88 3mspA2 ARG 39 HG2 -0.01 0.23 -0.18 -0.04 1.67 1.68 3mspA2 ARG 39 HG3 0.01 -0.28 -0.59 -0.04 1.67 0.77 3mspA2 ARG 39 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3mspA2 ARG 39 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.17 3mspA2 ARG 40 H -0.04 0.09 0.16 -0.55 8.46 8.11 3mspA2 ARG 40 HA -0.01 0.41 0.63 -0.75 4.34 4.62 3mspA2 ARG 40 HB2 -0.11 -0.05 0.14 -0.04 1.90 1.85 3mspA2 ARG 40 HB3 -0.12 0.00 0.01 -0.04 1.80 1.66 3mspA2 ARG 40 HG2 -0.01 0.13 -0.01 -0.04 1.67 1.75 3mspA2 ARG 40 HG3 -0.02 -0.08 0.04 -0.04 1.67 1.57 3mspA2 ARG 40 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 3mspA2 ARG 40 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3mspA2 ILE 41 H 0.01 0.45 0.27 -0.55 8.25 8.43 3mspA2 ILE 41 HA -0.08 0.13 0.72 -0.75 4.18 4.20 3mspA2 ILE 41 HB 0.37 0.00 -0.21 -0.04 1.89 2.01 3mspA2 ILE 41 HG12 0.11 0.11 -0.15 -0.04 1.49 1.52 3mspA2 ILE 41 HG13 0.22 -0.17 0.08 -0.04 1.21 1.30 3mspA2 ILE 41 HG23 0.18 0.04 -0.28 -0.04 0.93 0.83 3mspA2 ILE 41 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 3mspA2 GLY 42 H -0.02 0.57 0.18 -0.55 8.43 8.61 3mspA2 GLY 42 HA2 0.20 0.14 0.90 -0.51 4.01 4.75 3mspA2 GLY 42 HA3 0.55 -0.00 0.39 -0.51 4.01 4.44 3mspA2 TRP 43 H -0.34 0.52 0.36 -0.55 7.97 7.96 3mspA2 TRP 43 HA 0.41 0.37 1.13 -0.75 4.62 5.78 3mspA2 TRP 43 HB2 0.12 0.01 -0.04 -0.04 3.23 3.28 3mspA2 TRP 43 HB3 0.14 -0.06 -0.12 -0.04 3.23 3.15 3mspA2 TRP 43 HD1 -0.02 -0.08 -0.05 -0.04 7.22 7.03 3mspA2 TRP 43 HE1 -0.02 -0.08 -0.40 -0.04 10.20 9.66 3mspA2 TRP 43 HE3 -0.03 0.08 -0.70 -0.04 7.59 6.90 3mspA2 TRP 43 HZ2 -0.02 -0.01 -0.20 -0.04 7.44 7.16 3mspA2 TRP 43 HZ3 -0.06 0.23 -0.35 -0.04 7.13 6.92 3mspA2 TRP 43 HH2 -0.03 0.15 -0.27 -0.04 7.19 7.00 3mspA2 ALA 44 H 0.58 0.44 0.37 -0.55 8.40 9.24 3mspA2 ALA 44 HA 0.13 0.24 0.94 -0.75 4.34 4.90 3mspA2 ALA 44 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.39 3mspA2 ILE 45 H 0.19 0.52 0.35 -0.55 8.25 8.77 3mspA2 ILE 45 HA 0.15 0.32 1.12 -0.75 4.18 5.02 3mspA2 ILE 45 HB 0.13 -0.04 0.01 -0.04 1.89 1.95 3mspA2 ILE 45 HG12 0.41 0.18 -0.11 -0.04 1.49 1.93 3mspA2 ILE 45 HG13 0.04 -0.03 -0.15 -0.04 1.21 1.03 3mspA2 ILE 45 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 3mspA2 ILE 45 HD13 0.06 0.03 -0.29 -0.04 0.88 0.64 3mspA2 LYS 46 H 0.08 0.35 0.30 -0.55 8.42 8.59 3mspA2 LYS 46 HA 0.05 0.10 0.75 -0.75 4.32 4.46 3mspA2 LYS 46 HB2 0.04 0.03 -0.04 -0.04 1.87 1.86 3mspA2 LYS 46 HB3 0.06 0.06 -0.07 -0.04 1.79 1.80 3mspA2 LYS 46 HG2 0.07 0.02 -0.14 -0.04 1.46 1.37 3mspA2 LYS 46 HG3 0.06 0.00 0.19 -0.04 1.46 1.67 3mspA2 LYS 46 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 3mspA2 LYS 46 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3mspA2 LYS 46 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.83 3mspA2 LYS 46 HE3 0.03 -0.04 -0.15 -0.04 2.99 2.79 3mspA2 THR 47 H 0.02 0.20 0.10 -0.55 8.28 8.05 3mspA2 THR 47 HA 0.01 0.39 1.11 -0.75 4.39 5.14 3mspA2 THR 47 HB -0.01 -0.06 0.01 -0.04 4.32 4.22 3mspA2 THR 47 HG23 0.02 0.00 -0.28 -0.04 1.22 0.92 3mspA2 THR 48 H -0.01 0.38 0.29 -0.55 8.28 8.38 3mspA2 THR 48 HA -0.01 0.08 0.40 -0.75 4.39 4.10 3mspA2 THR 48 HB -0.02 -0.00 0.10 -0.04 4.32 4.35 3mspA2 THR 48 HG23 -0.01 0.04 0.12 -0.04 1.22 1.33 3mspA2 ASN 49 H -0.04 0.05 0.01 -0.55 8.53 8.01 3mspA2 ASN 49 HA -0.03 0.19 0.84 -0.75 4.76 5.01 3mspA2 ASN 49 HB2 -0.07 0.02 0.15 -0.04 2.88 2.94 3mspA2 ASN 49 HB3 -0.07 -0.21 0.12 -0.04 2.79 2.59 3mspA2 ASN 49 HD21 -0.07 -0.11 0.03 -0.04 7.03 6.84 3mspA2 ASN 49 HD22 -0.05 0.07 0.01 -0.04 7.74 7.74 3mspA2 MET 50 H -0.02 0.26 0.14 -0.55 8.47 8.31 3mspA2 MET 50 HA -0.01 0.26 0.66 -0.75 4.52 4.67 3mspA2 MET 50 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 3mspA2 MET 50 HB3 0.00 0.03 0.22 -0.04 2.03 2.23 3mspA2 MET 50 HG2 0.00 0.03 -0.15 -0.04 2.63 2.47 3mspA2 MET 50 HG3 0.01 0.05 0.04 -0.04 2.56 2.61 3mspA2 MET 50 HE3 0.03 -0.00 0.05 -0.04 2.10 2.13 3mspA2 ARG 51 H -0.03 -0.13 -0.54 -0.55 8.46 7.20 3mspA2 ARG 51 HA -0.02 0.26 0.84 -0.75 4.34 4.67 3mspA2 ARG 51 HB2 -0.04 -0.04 -0.01 -0.04 1.90 1.78 3mspA2 ARG 51 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 3mspA2 ARG 51 HG2 -0.03 -0.17 -0.02 -0.04 1.67 1.42 3mspA2 ARG 51 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.62 3mspA2 ARG 51 HD2 -0.01 0.09 -0.08 -0.04 3.22 3.18 3mspA2 ARG 51 HD3 -0.01 -0.03 -0.25 -0.04 3.22 2.89 3mspA2 ARG 52 H -0.06 -0.11 -0.01 -0.55 8.46 7.73 3mspA2 ARG 52 HA -0.05 0.20 0.71 -0.75 4.34 4.45 3mspA2 ARG 52 HB2 -0.13 -0.09 0.13 -0.04 1.90 1.77 3mspA2 ARG 52 HB3 -0.15 -0.02 0.00 -0.04 1.80 1.59 3mspA2 ARG 52 HG2 -0.07 0.07 -0.04 -0.04 1.67 1.59 3mspA2 ARG 52 HG3 -0.08 -0.07 -0.09 -0.04 1.67 1.39 3mspA2 ARG 52 HD2 -0.28 0.08 -0.04 -0.04 3.22 2.94 3mspA2 ARG 52 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 3mspA2 LEU 53 H -0.08 -0.00 0.08 -0.55 8.37 7.83 3mspA2 LEU 53 HA -0.07 0.28 0.58 -0.75 4.35 4.39 3mspA2 LEU 53 HB2 -0.04 0.09 0.06 -0.04 1.64 1.70 3mspA2 LEU 53 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.57 3mspA2 LEU 53 HG -0.12 -0.09 0.13 -0.04 1.64 1.51 3mspA2 LEU 53 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 3mspA2 LEU 53 HD23 -0.26 0.00 -0.05 -0.04 0.89 0.54 3mspA2 SER 54 H 0.01 0.47 0.16 -0.55 8.46 8.56 3mspA2 SER 54 HA 0.02 0.15 0.83 -0.75 4.49 4.73 3mspA2 SER 54 HB2 0.02 -0.05 -0.01 -0.04 3.95 3.88 3mspA2 SER 54 HB3 0.03 0.01 -0.12 -0.04 3.93 3.81 3mspA2 VAL 55 H 0.04 0.17 0.10 -0.55 8.24 8.00 3mspA2 VAL 55 HA 0.06 0.33 0.96 -0.75 4.13 4.73 3mspA2 VAL 55 HB 0.09 0.06 -0.13 -0.04 2.12 2.10 3mspA2 VAL 55 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 3mspA2 VAL 55 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 3mspA2 ASP 56 H 0.08 0.45 0.15 -0.55 8.40 8.53 3mspA2 ASP 56 HA 0.09 -0.06 0.40 -0.75 4.63 4.31 3mspA2 ASP 56 HB2 0.05 0.06 -0.46 -0.04 2.71 2.33 3mspA2 ASP 56 HB3 0.06 -0.03 -0.06 -0.04 2.70 2.64 3mspA2 PRO 57 HA 0.09 0.09 0.38 -0.51 4.44 4.49 3mspA2 PRO 57 HB2 0.23 0.03 -0.13 -0.04 2.28 2.37 3mspA2 PRO 57 HB3 0.08 0.03 0.08 -0.04 2.02 2.18 3mspA2 PRO 57 HG2 0.23 0.03 0.08 -0.04 2.03 2.34 3mspA2 PRO 57 HG3 0.12 -0.00 0.07 -0.04 2.03 2.17 3mspA2 PRO 57 HD2 0.23 0.08 0.27 -0.04 3.68 4.22 3mspA2 PRO 57 HD3 0.13 0.15 0.44 -0.04 3.65 4.33 3mspA2 PRO 58 HA 0.12 0.04 0.29 -0.51 4.44 4.38 3mspA2 PRO 58 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.32 3mspA2 PRO 58 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 3mspA2 PRO 58 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 3mspA2 PRO 58 HG3 0.05 0.24 0.16 -0.04 2.03 2.43 3mspA2 PRO 58 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 3mspA2 PRO 58 HD3 0.06 0.10 0.29 -0.04 3.65 4.06 3mspA2 CYS 59 H -0.15 0.14 -0.09 -0.55 8.50 7.85 3mspA2 CYS 59 HA -0.89 0.27 0.93 -0.75 4.58 4.14 3mspA2 CYS 59 HB2 -0.61 -0.10 0.02 -0.04 2.97 2.24 3mspA2 CYS 59 HB3 -2.20 0.14 0.11 -0.04 2.97 0.98 3mspA2 GLY 60 H -2.69 0.55 0.25 -0.55 8.43 5.99 3mspA2 GLY 60 HA2 -0.49 0.07 0.68 -0.51 4.01 3.76 3mspA2 GLY 60 HA3 -0.71 0.06 0.22 -0.51 4.01 3.07 3mspA2 VAL 61 H -0.11 0.16 0.12 -0.55 8.24 7.85 3mspA2 VAL 61 HA -0.06 0.37 1.09 -0.75 4.13 4.78 3mspA2 VAL 61 HB 0.07 -0.02 0.10 -0.04 2.12 2.23 3mspA2 VAL 61 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 3mspA2 VAL 61 HG23 0.26 -0.02 -0.12 -0.04 0.95 1.02 3mspA2 LEU 62 H 0.22 0.44 0.29 -0.55 8.37 8.77 3mspA2 LEU 62 HA 0.17 0.10 0.58 -0.75 4.35 4.45 3mspA2 LEU 62 HB2 0.29 0.02 0.05 -0.04 1.64 1.96 3mspA2 LEU 62 HB3 0.08 0.11 -0.06 -0.04 1.64 1.73 3mspA2 LEU 62 HG 0.28 -0.01 -0.24 -0.04 1.64 1.63 3mspA2 LEU 62 HD13 -0.20 -0.01 -0.27 -0.04 0.93 0.41 3mspA2 LEU 62 HD23 0.00 -0.09 -0.22 -0.04 0.89 0.54 3mspA2 ASP 63 H 0.06 0.07 0.07 -0.55 8.40 8.06 3mspA2 ASP 63 HA 0.02 0.16 0.73 -0.75 4.63 4.79 3mspA2 ASP 63 HB2 0.03 -0.05 0.00 -0.04 2.71 2.65 3mspA2 ASP 63 HB3 0.02 0.12 -0.06 -0.04 2.70 2.73 3mspA2 PRO 64 HA 0.01 0.18 0.34 -0.51 4.44 4.45 3mspA2 PRO 64 HB2 0.00 0.01 0.08 -0.04 2.28 2.34 3mspA2 PRO 64 HB3 0.00 0.00 -0.00 -0.04 2.02 1.98 3mspA2 PRO 64 HG2 0.00 0.03 -0.01 -0.04 2.03 2.00 3mspA2 PRO 64 HG3 0.00 0.02 -0.33 -0.04 2.03 1.68 3mspA2 PRO 64 HD2 0.01 0.09 0.07 -0.04 3.68 3.81 3mspA2 PRO 64 HD3 0.00 0.07 -0.00 -0.04 3.65 3.68 3mspA2 LYS 65 H -0.00 0.71 0.33 -0.55 8.42 8.91 3mspA2 LYS 65 HA -0.01 -0.04 0.16 -0.75 4.32 3.68 3mspA2 LYS 65 HB2 -0.00 0.09 0.12 -0.04 1.87 2.03 3mspA2 LYS 65 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.77 3mspA2 LYS 65 HG2 -0.00 0.21 -0.00 -0.04 1.46 1.62 3mspA2 LYS 65 HG3 0.00 -0.10 -0.42 -0.04 1.46 0.91 3mspA2 LYS 65 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 3mspA2 LYS 65 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 3mspA2 LYS 65 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 3mspA2 LYS 65 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 3mspA2 GLU 66 H -0.00 0.36 -0.17 -0.55 8.60 8.24 3mspA2 GLU 66 HA -0.00 0.20 0.78 -0.75 4.29 4.52 3mspA2 GLU 66 HB2 0.02 -0.01 -0.10 -0.04 2.09 1.95 3mspA2 GLU 66 HB3 0.02 0.02 -0.09 -0.04 1.99 1.91 3mspA2 GLU 66 HG2 0.01 0.09 -0.06 -0.04 2.34 2.33 3mspA2 GLU 66 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.12 3mspA2 LYS 67 H -0.01 0.17 0.17 -0.55 8.42 8.20 3mspA2 LYS 67 HA -0.05 0.34 1.10 -0.75 4.32 4.95 3mspA2 LYS 67 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 3mspA2 LYS 67 HB3 -0.04 0.07 0.08 -0.04 1.79 1.86 3mspA2 LYS 67 HG2 -0.04 0.04 -0.23 -0.04 1.46 1.19 3mspA2 LYS 67 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 3mspA2 LYS 67 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 3mspA2 LYS 67 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.53 3mspA2 LYS 67 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 3mspA2 LYS 67 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.88 3mspA2 VAL 68 H -0.07 0.54 0.25 -0.55 8.24 8.40 3mspA2 VAL 68 HA 0.02 0.15 0.88 -0.75 4.13 4.43 3mspA2 VAL 68 HB 0.11 0.09 -0.05 -0.04 2.12 2.23 3mspA2 VAL 68 HG13 0.17 0.00 -0.32 -0.04 0.97 0.77 3mspA2 VAL 68 HG23 -0.17 0.01 -0.20 -0.04 0.95 0.55 3mspA2 LEU 69 H 0.03 0.13 0.17 -0.55 8.37 8.15 3mspA2 LEU 69 HA -0.02 0.21 0.93 -0.75 4.35 4.71 3mspA2 LEU 69 HB2 0.01 -0.05 0.12 -0.04 1.64 1.67 3mspA2 LEU 69 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 3mspA2 LEU 69 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 3mspA2 LEU 69 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 3mspA2 LEU 69 HD23 -0.01 0.04 0.06 -0.04 0.89 0.93 3mspA2 MET 70 H 0.01 0.36 0.37 -0.55 8.47 8.66 3mspA2 MET 70 HA 0.04 0.27 0.94 -0.75 4.52 5.02 3mspA2 MET 70 HB2 -0.13 0.08 -0.10 -0.04 2.15 1.97 3mspA2 MET 70 HB3 -0.04 -0.08 -0.08 -0.04 2.03 1.79 3mspA2 MET 70 HG2 0.00 0.03 -0.09 -0.04 2.63 2.54 3mspA2 MET 70 HG3 -0.28 0.01 -0.19 -0.04 2.56 2.06 3mspA2 MET 70 HE3 -0.19 -0.00 -0.22 -0.04 2.10 1.65 3mspA2 ALA 71 H 0.05 0.31 0.17 -0.55 8.40 8.38 3mspA2 ALA 71 HA -0.05 0.08 0.68 -0.75 4.34 4.30 3mspA2 ALA 71 HB3 0.04 0.00 -0.08 -0.04 1.41 1.34 3mspA2 VAL 72 H -0.01 0.33 -0.10 -0.55 8.24 7.91 3mspA2 VAL 72 HA 0.09 0.40 1.05 -0.75 4.13 4.91 3mspA2 VAL 72 HB 0.29 -0.02 0.20 -0.04 2.12 2.55 3mspA2 VAL 72 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.99 3mspA2 VAL 72 HG23 0.06 0.03 -0.31 -0.04 0.95 0.70 3mspA2 SER 73 H 0.07 0.43 0.11 -0.55 8.46 8.52 3mspA2 SER 73 HA 0.14 0.10 0.53 -0.75 4.49 4.51 3mspA2 SER 73 HB2 0.04 0.04 -0.08 -0.04 3.95 3.90 3mspA2 SER 73 HB3 0.05 -0.01 -0.04 -0.04 3.93 3.89 3mspA2 CYS 74 H 0.14 0.30 0.25 -0.55 8.50 8.64 3mspA2 CYS 74 HA -0.08 0.15 0.88 -0.75 4.58 4.78 3mspA2 CYS 74 HB2 0.21 0.14 0.12 -0.04 2.97 3.40 3mspA2 CYS 74 HB3 0.12 0.00 -0.07 -0.04 2.97 2.98 3mspA2 ASP 75 H -0.07 0.10 0.05 -0.55 8.40 7.93 3mspA2 ASP 75 HA 0.03 0.11 0.87 -0.75 4.63 4.89 3mspA2 ASP 75 HB2 -0.06 -0.13 0.10 -0.04 2.71 2.58 3mspA2 ASP 75 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 3mspA2 THR 76 H 0.07 0.07 0.01 -0.55 8.28 7.88 3mspA2 THR 76 HA 0.25 0.17 0.34 -0.75 4.39 4.40 3mspA2 THR 76 HB 0.09 0.10 0.03 -0.04 4.32 4.49 3mspA2 THR 76 HG23 0.02 0.05 -0.39 -0.04 1.22 0.86 3mspA2 PHE 77 H 0.16 0.47 0.31 -0.55 8.34 8.73 3mspA2 PHE 77 HA -0.00 0.08 0.44 -0.75 4.62 4.39 3mspA2 PHE 77 HB2 -0.04 -0.13 0.16 -0.04 3.15 3.10 3mspA2 PHE 77 HB3 -0.04 0.21 -0.27 -0.04 3.06 2.92 3mspA2 PHE 77 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.19 3mspA2 PHE 77 HE2 -0.58 0.04 -0.12 -0.04 7.38 6.67 3mspA2 PHE 77 HZ -0.39 -0.01 -0.10 -0.04 7.32 6.78 3mspA2 ASN 78 H 0.13 0.22 0.12 -0.55 8.53 8.45 3mspA2 ASN 78 HA -0.26 0.18 1.00 -0.75 4.76 4.93 3mspA2 ASN 78 HB2 -0.01 0.06 0.13 -0.04 2.88 3.03 3mspA2 ASN 78 HB3 -0.06 -0.15 0.02 -0.04 2.79 2.56 3mspA2 ASN 78 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 3mspA2 ASN 78 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 3mspA2 ALA 79 H -0.34 0.24 0.10 -0.55 8.40 7.84 3mspA2 ALA 79 HA -0.17 0.24 0.71 -0.75 4.34 4.36 3mspA2 ALA 79 HB3 -0.22 0.02 0.08 -0.04 1.41 1.26 3mspA2 ALA 80 H -0.10 0.01 -0.39 -0.55 8.40 7.37 3mspA2 ALA 80 HA -0.04 0.22 0.74 -0.75 4.34 4.50 3mspA2 ALA 80 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3mspA2 THR 81 H -0.04 0.04 -0.18 -0.55 8.28 7.55 3mspA2 THR 81 HA -0.02 0.22 0.67 -0.75 4.39 4.49 3mspA2 THR 81 HB -0.01 0.02 0.16 -0.04 4.32 4.45 3mspA2 THR 81 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 3mspA2 GLU 82 H -0.03 0.24 -0.16 -0.55 8.60 8.10 3mspA2 GLU 82 HA -0.01 0.12 0.79 -0.75 4.29 4.44 3mspA2 GLU 82 HB2 0.10 0.10 0.14 -0.04 2.09 2.38 3mspA2 GLU 82 HB3 0.05 0.01 0.08 -0.04 1.99 2.09 3mspA2 GLU 82 HG2 0.04 -0.13 -0.47 -0.04 2.34 1.74 3mspA2 GLU 82 HG3 0.16 -0.03 0.06 -0.04 2.34 2.49 3mspA2 ASP 83 H -0.03 0.11 0.13 -0.55 8.40 8.06 3mspA2 ASP 83 HA -0.05 0.09 0.39 -0.75 4.63 4.30 3mspA2 ASP 83 HB2 -0.03 -0.13 0.03 -0.04 2.71 2.54 3mspA2 ASP 83 HB3 -0.03 0.08 0.10 -0.04 2.70 2.82 3mspA2 LEU 84 H -0.07 0.16 0.14 -0.55 8.37 8.06 3mspA2 LEU 84 HA -0.40 0.19 0.87 -0.75 4.35 4.26 3mspA2 LEU 84 HB2 -0.10 0.02 0.13 -0.04 1.64 1.65 3mspA2 LEU 84 HB3 -0.31 -0.03 0.24 -0.04 1.64 1.50 3mspA2 LEU 84 HG -0.24 0.14 -0.24 -0.04 1.64 1.26 3mspA2 LEU 84 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 3mspA2 LEU 84 HD23 -1.18 0.02 -0.04 -0.04 0.89 -0.35 3mspA2 ASN 85 H 0.01 0.05 -0.08 -0.55 8.53 7.97 3mspA2 ASN 85 HA 0.09 0.30 0.74 -0.75 4.76 5.14 3mspA2 ASN 85 HB2 0.02 -0.11 -0.04 -0.04 2.88 2.71 3mspA2 ASN 85 HB3 0.02 0.03 0.21 -0.04 2.79 3.02 3mspA2 ASN 85 HD21 0.03 -0.12 -0.14 -0.04 7.03 6.77 3mspA2 ASN 85 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 3mspA2 ASN 86 H 0.05 0.05 -0.02 -0.55 8.53 8.07 3mspA2 ASN 86 HA 0.00 0.28 0.88 -0.75 4.76 5.17 3mspA2 ASN 86 HB2 -0.02 -0.05 0.01 -0.04 2.88 2.78 3mspA2 ASN 86 HB3 -0.03 0.01 -0.01 -0.04 2.79 2.72 3mspA2 ASN 86 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 3mspA2 ASN 86 HD22 -0.03 -0.00 0.00 -0.04 7.74 7.67 3mspA2 ASP 87 H 0.04 -0.02 -0.01 -0.55 8.40 7.87 3mspA2 ASP 87 HA -0.05 0.03 0.70 -0.75 4.63 4.56 3mspA2 ASP 87 HB2 -0.07 0.02 0.10 -0.04 2.71 2.72 3mspA2 ASP 87 HB3 -0.13 0.06 -0.01 -0.04 2.70 2.59 3mspA2 ARG 88 H -0.02 0.11 0.28 -0.55 8.46 8.29 3mspA2 ARG 88 HA 0.00 0.12 0.77 -0.75 4.34 4.47 3mspA2 ARG 88 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 3mspA2 ARG 88 HB3 0.01 0.11 -0.06 -0.04 1.80 1.81 3mspA2 ARG 88 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 3mspA2 ARG 88 HG3 0.01 0.18 -0.09 -0.04 1.67 1.73 3mspA2 ARG 88 HD2 0.01 0.04 -0.13 -0.04 3.22 3.10 3mspA2 ARG 88 HD3 0.01 -0.06 -0.49 -0.04 3.22 2.64 3mspA2 ILE 89 H 0.02 0.37 0.09 -0.55 8.25 8.18 3mspA2 ILE 89 HA 0.02 0.28 1.01 -0.75 4.18 4.74 3mspA2 ILE 89 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 3mspA2 ILE 89 HG12 0.02 -0.06 -0.22 -0.04 1.49 1.19 3mspA2 ILE 89 HG13 0.03 0.09 -0.06 -0.04 1.21 1.22 3mspA2 ILE 89 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 3mspA2 ILE 89 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 3mspA2 THR 90 H 0.05 0.24 0.25 -0.55 8.28 8.27 3mspA2 THR 90 HA 0.07 0.22 0.86 -0.75 4.39 4.78 3mspA2 THR 90 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 3mspA2 THR 90 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.19 3mspA2 ILE 91 H 0.14 0.37 0.11 -0.55 8.25 8.31 3mspA2 ILE 91 HA 0.21 0.42 1.17 -0.75 4.18 5.22 3mspA2 ILE 91 HB 0.14 -0.03 0.03 -0.04 1.89 1.99 3mspA2 ILE 91 HG12 -0.10 0.03 -0.17 -0.04 1.49 1.21 3mspA2 ILE 91 HG13 0.03 0.02 -0.25 -0.04 1.21 0.97 3mspA2 ILE 91 HG23 0.07 0.02 -0.18 -0.04 0.93 0.79 3mspA2 ILE 91 HD13 0.02 -0.02 -0.29 -0.04 0.88 0.55 3mspA2 GLU 92 H 0.37 0.49 0.35 -0.55 8.60 9.26 3mspA2 GLU 92 HA 0.33 0.33 1.14 -0.75 4.29 5.34 3mspA2 GLU 92 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 3mspA2 GLU 92 HB3 0.06 -0.08 -0.00 -0.04 1.99 1.93 3mspA2 GLU 92 HG2 0.28 -0.03 0.21 -0.04 2.34 2.75 3mspA2 GLU 92 HG3 -0.21 -0.02 -0.04 -0.04 2.34 2.02 3mspA2 TRP 93 H -0.06 0.44 0.31 -0.55 7.97 8.11 3mspA2 TRP 93 HA 0.41 0.45 1.00 -0.75 4.62 5.73 3mspA2 TRP 93 HB2 0.24 -0.04 -0.29 -0.04 3.23 3.10 3mspA2 TRP 93 HB3 0.36 -0.05 -0.25 -0.04 3.23 3.25 3mspA2 TRP 93 HD1 0.09 -0.04 -0.30 -0.04 7.22 6.93 3mspA2 TRP 93 HE1 0.05 0.24 -0.38 -0.04 10.20 10.07 3mspA2 TRP 93 HE3 0.16 -0.19 -0.43 -0.04 7.59 7.09 3mspA2 TRP 93 HZ2 0.03 -0.06 0.04 -0.04 7.44 7.41 3mspA2 TRP 93 HZ3 0.05 0.23 -0.17 -0.04 7.13 7.20 3mspA2 TRP 93 HH2 0.03 0.05 -0.10 -0.04 7.19 7.13 3mspA2 THR 94 H 0.14 0.44 0.24 -0.55 8.28 8.56 3mspA2 THR 94 HA -0.04 0.19 1.00 -0.75 4.39 4.79 3mspA2 THR 94 HB 0.17 -0.09 -0.10 -0.04 4.32 4.25 3mspA2 THR 94 HG23 -0.67 0.00 -0.30 -0.04 1.22 0.22 3mspA2 ASN 95 H -0.05 0.20 0.18 -0.55 8.53 8.31 3mspA2 ASN 95 HA -0.06 0.03 0.46 -0.75 4.76 4.43 3mspA2 ASN 95 HB2 -0.06 0.05 0.17 -0.04 2.88 3.00 3mspA2 ASN 95 HB3 -0.09 0.06 -0.02 -0.04 2.79 2.70 3mspA2 ASN 95 HD21 -0.02 0.08 0.05 -0.04 7.03 7.10 3mspA2 ASN 95 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 3mspA2 THR 96 H -0.25 0.31 0.23 -0.55 8.28 8.02 3mspA2 THR 96 HA -1.08 0.12 0.62 -0.75 4.39 3.29 3mspA2 THR 96 HB -0.62 0.05 -0.04 -0.04 4.32 3.66 3mspA2 THR 96 HG23 -1.28 -0.03 -0.14 -0.04 1.22 -0.27 3mspA2 PRO 97 HA -0.11 0.04 0.32 -0.51 4.44 4.19 3mspA2 PRO 97 HB2 0.04 0.05 -0.11 -0.04 2.28 2.22 3mspA2 PRO 97 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 3mspA2 PRO 97 HG2 0.31 -0.04 0.02 -0.04 2.03 2.28 3mspA2 PRO 97 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3mspA2 PRO 97 HD2 -1.11 0.01 0.18 -0.04 3.68 2.71 3mspA2 PRO 97 HD3 -0.87 0.33 0.31 -0.04 3.65 3.38 3mspA2 ASP 98 H -0.04 0.08 0.12 -0.55 8.40 8.01 3mspA2 ASP 98 HA -0.04 0.02 0.41 -0.75 4.63 4.26 3mspA2 ASP 98 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.77 3mspA2 ASP 98 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 3mspA2 GLY 99 H -0.03 0.10 0.20 -0.55 8.43 8.16 3mspA2 GLY 99 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 3mspA2 GLY 99 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 3mspA2 ALA 100 H -0.03 0.21 -0.18 -0.55 8.40 7.85 3mspA2 ALA 100 HA 0.17 -0.02 0.27 -0.75 4.34 4.01 3mspA2 ALA 100 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 3mspA2 ALA 101 H 0.25 0.03 0.13 -0.55 8.40 8.27 3mspA2 ALA 101 HA 0.09 0.09 0.37 -0.75 4.34 4.14 3mspA2 ALA 101 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 3mspA2 LYS 102 H 0.06 0.12 0.07 -0.55 8.42 8.12 3mspA2 LYS 102 HA 0.12 0.16 0.61 -0.75 4.32 4.46 3mspA2 LYS 102 HB2 0.04 -0.03 0.20 -0.04 1.87 2.04 3mspA2 LYS 102 HB3 0.04 0.00 0.18 -0.04 1.79 1.97 3mspA2 LYS 102 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 3mspA2 LYS 102 HG3 0.06 0.06 -0.03 -0.04 1.46 1.51 3mspA2 LYS 102 HD2 0.04 0.05 -0.04 -0.04 1.69 1.69 3mspA2 LYS 102 HD3 0.05 -0.07 0.02 -0.04 1.68 1.63 3mspA2 LYS 102 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 3mspA2 LYS 102 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 3mspA2 GLN 103 H 0.16 0.52 -0.28 -0.55 8.47 8.32 3mspA2 GLN 103 HA 0.01 -0.00 0.38 -0.75 4.36 3.99 3mspA2 GLN 103 HB2 -0.05 -0.11 -0.48 -0.04 2.15 1.47 3mspA2 GLN 103 HB3 -0.12 0.06 -0.16 -0.04 2.02 1.76 3mspA2 GLN 103 HG2 -0.02 -0.05 0.18 -0.04 2.40 2.48 3mspA2 GLN 103 HG3 -0.01 0.13 0.11 -0.04 2.39 2.57 3mspA2 GLN 103 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 3mspA2 GLN 103 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 3mspA2 PHE 104 H 0.03 0.12 0.03 -0.55 8.34 7.98 3mspA2 PHE 104 HA -0.40 0.00 0.32 -0.75 4.62 3.78 3mspA2 PHE 104 HB2 -0.21 0.01 -0.06 -0.04 3.15 2.85 3mspA2 PHE 104 HB3 -0.19 -0.01 0.04 -0.04 3.06 2.86 3mspA2 PHE 104 HD2 -0.04 -0.07 -0.08 -0.04 7.28 7.05 3mspA2 PHE 104 HE2 0.10 0.01 -0.18 -0.04 7.38 7.27 3mspA2 PHE 104 HZ 0.33 -0.00 -0.15 -0.04 7.32 7.46 3mspA2 ARG 105 H -1.89 0.15 0.20 -0.55 8.46 6.38 3mspA2 ARG 105 HA -0.86 0.21 0.94 -0.75 4.34 3.87 3mspA2 ARG 105 HB2 -3.16 0.06 0.10 -0.04 1.90 -1.14 3mspA2 ARG 105 HB3 -1.07 -0.21 0.00 -0.04 1.80 0.48 3mspA2 ARG 105 HG2 -0.52 -0.07 0.03 -0.04 1.67 1.07 3mspA2 ARG 105 HG3 -0.71 0.20 -0.21 -0.04 1.67 0.91 3mspA2 ARG 105 HD2 -0.50 0.14 -0.02 -0.04 3.22 2.80 3mspA2 ARG 105 HD3 -0.47 -0.05 -0.01 -0.04 3.22 2.66 3mspA2 ARG 106 H -0.49 0.17 0.16 -0.55 8.46 7.75 3mspA2 ARG 106 HA -0.20 0.23 0.62 -0.75 4.34 4.24 3mspA2 ARG 106 HB2 -0.19 0.05 0.06 -0.04 1.90 1.78 3mspA2 ARG 106 HB3 -0.13 -0.01 0.08 -0.04 1.80 1.69 3mspA2 ARG 106 HG2 0.03 -0.01 -0.11 -0.04 1.67 1.54 3mspA2 ARG 106 HG3 0.06 0.04 0.03 -0.04 1.67 1.77 3mspA2 ARG 106 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 3mspA2 ARG 106 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 3mspA2 GLU 107 H -0.23 0.08 0.05 -0.55 8.60 7.95 3mspA2 GLU 107 HA 0.02 0.11 0.37 -0.75 4.29 4.04 3mspA2 GLU 107 HB2 -0.11 -0.05 0.10 -0.04 2.09 1.99 3mspA2 GLU 107 HB3 0.00 0.07 -0.12 -0.04 1.99 1.91 3mspA2 GLU 107 HG2 0.02 0.13 0.05 -0.04 2.34 2.49 3mspA2 GLU 107 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 3mspA2 TRP 108 H -0.14 0.01 -0.79 -0.55 7.97 6.51 3mspA2 TRP 108 HA -0.13 0.05 0.24 -0.75 4.62 4.03 3mspA2 TRP 108 HB2 -0.39 0.18 -0.05 -0.04 3.23 2.92 3mspA2 TRP 108 HB3 -0.32 0.11 -0.05 -0.04 3.23 2.93 3mspA2 TRP 108 HD1 -0.10 -0.01 -0.07 -0.04 7.22 6.99 3mspA2 TRP 108 HE1 -0.07 -0.03 0.01 -0.04 10.20 10.07 3mspA2 TRP 108 HE3 -0.07 0.10 0.08 -0.04 7.59 7.66 3mspA2 TRP 108 HZ2 -0.04 0.05 -0.05 -0.04 7.44 7.36 3mspA2 TRP 108 HZ3 0.06 -0.02 -0.07 -0.04 7.13 7.06 3mspA2 TRP 108 HH2 -0.02 0.00 -0.19 -0.04 7.19 6.95 3mspA2 PHE 109 H 0.14 0.28 -0.69 -0.55 8.34 7.52 3mspA2 PHE 109 HA 0.09 0.13 0.57 -0.75 4.62 4.65 3mspA2 PHE 109 HB2 0.06 0.11 0.05 -0.04 3.15 3.32 3mspA2 PHE 109 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.98 3mspA2 PHE 109 HD2 0.07 0.03 -0.02 -0.04 7.28 7.32 3mspA2 PHE 109 HE2 0.27 -0.05 -0.22 -0.04 7.38 7.34 3mspA2 PHE 109 HZ 0.35 0.18 -0.11 -0.04 7.32 7.70 3mspA2 GLN 110 H 0.16 0.11 -0.16 -0.55 8.47 8.03 3mspA2 GLN 110 HA 0.09 0.18 0.73 -0.75 4.36 4.60 3mspA2 GLN 110 HB2 0.05 -0.01 0.19 -0.04 2.15 2.34 3mspA2 GLN 110 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 3mspA2 GLN 110 HG2 0.07 -0.03 0.04 -0.04 2.40 2.43 3mspA2 GLN 110 HG3 0.06 0.19 0.15 -0.04 2.39 2.75 3mspA2 GLN 110 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3mspA2 GLN 110 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3mspA2 GLY 111 H 0.08 0.28 -0.75 -0.55 8.43 7.48 3mspA2 GLY 111 HA2 0.04 0.13 0.81 -0.51 4.01 4.48 3mspA2 GLY 111 HA3 0.05 -0.05 0.26 -0.51 4.01 3.76 3mspA2 ASP 112 H 0.01 0.14 0.10 -0.55 8.40 8.11 3mspA2 ASP 112 HA 0.01 0.19 0.94 -0.75 4.63 5.01 3mspA2 ASP 112 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.70 3mspA2 ASP 112 HB3 -0.01 0.01 -0.04 -0.04 2.70 2.62 3mspA2 GLY 113 H -0.00 0.10 0.16 -0.55 8.43 8.14 3mspA2 GLY 113 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.82 3mspA2 GLY 113 HA3 -0.02 0.21 0.86 -0.51 4.01 4.55 3mspA2 MET 114 H -0.02 0.15 0.22 -0.55 8.47 8.27 3mspA2 MET 114 HA -0.01 0.20 0.98 -0.75 4.52 4.94 3mspA2 MET 114 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.15 3mspA2 MET 114 HB3 -0.04 0.07 0.10 -0.04 2.03 2.13 3mspA2 MET 114 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.58 3mspA2 MET 114 HG3 -0.01 -0.01 -0.37 -0.04 2.56 2.13 3mspA2 MET 114 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.91 3mspA2 VAL 115 H -0.01 0.12 0.18 -0.55 8.24 7.98 3mspA2 VAL 115 HA -0.02 0.16 0.80 -0.75 4.13 4.32 3mspA2 VAL 115 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 3mspA2 VAL 115 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 3mspA2 VAL 115 HG23 0.21 0.00 -0.01 -0.04 0.95 1.10 3mspA2 ARG 116 H -0.36 0.44 0.31 -0.55 8.46 8.29 3mspA2 ARG 116 HA -0.39 0.15 1.02 -0.75 4.34 4.37 3mspA2 ARG 116 HB2 -1.04 0.05 0.06 -0.04 1.90 0.93 3mspA2 ARG 116 HB3 -3.06 -0.08 0.07 -0.04 1.80 -1.30 3mspA2 ARG 116 HG2 -0.26 -0.01 -0.01 -0.04 1.67 1.35 3mspA2 ARG 116 HG3 -0.49 0.04 0.06 -0.04 1.67 1.24 3mspA2 ARG 116 HD2 -0.26 0.10 -0.00 -0.04 3.22 3.01 3mspA2 ARG 116 HD3 -0.10 -0.00 0.02 -0.04 3.22 3.09 3mspA2 ARG 117 H -0.24 0.21 0.23 -0.55 8.46 8.11 3mspA2 ARG 117 HA -0.02 0.24 1.05 -0.75 4.34 4.85 3mspA2 ARG 117 HB2 -0.07 -0.01 -0.13 -0.04 1.90 1.65 3mspA2 ARG 117 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.73 3mspA2 ARG 117 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.45 3mspA2 ARG 117 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 3mspA2 ARG 117 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3mspA2 ARG 117 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.10 3mspA2 LYS 118 H 0.18 0.33 0.26 -0.55 8.42 8.63 3mspA2 LYS 118 HA 0.13 0.13 0.79 -0.75 4.32 4.61 3mspA2 LYS 118 HB2 0.54 0.05 -0.11 -0.04 1.87 2.31 3mspA2 LYS 118 HB3 0.18 -0.06 -0.03 -0.04 1.79 1.84 3mspA2 LYS 118 HG2 0.13 -0.06 0.21 -0.04 1.46 1.70 3mspA2 LYS 118 HG3 0.28 0.02 0.07 -0.04 1.46 1.79 3mspA2 LYS 118 HD2 0.09 0.03 0.03 -0.04 1.69 1.80 3mspA2 LYS 118 HD3 0.06 -0.05 -0.05 -0.04 1.68 1.60 3mspA2 LYS 118 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 3mspA2 LYS 118 HE3 0.05 0.11 0.07 -0.04 2.99 3.17 3mspA2 ASN 119 H 0.07 0.25 0.22 -0.55 8.53 8.52 3mspA2 ASN 119 HA 0.05 0.26 1.05 -0.75 4.76 5.37 3mspA2 ASN 119 HB2 0.03 -0.01 0.08 -0.04 2.88 2.95 3mspA2 ASN 119 HB3 0.03 0.00 0.05 -0.04 2.79 2.83 3mspA2 ASN 119 HD21 0.03 0.00 -0.04 -0.04 7.03 6.97 3mspA2 ASN 119 HD22 0.02 -0.00 -0.10 -0.04 7.74 7.62 3mspA2 LEU 120 H 0.03 0.46 0.03 -0.55 8.37 8.34 3mspA2 LEU 120 HA 0.01 0.30 0.69 -0.75 4.35 4.60 3mspA2 LEU 120 HB2 0.01 -0.09 -0.17 -0.04 1.64 1.35 3mspA2 LEU 120 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 3mspA2 LEU 120 HG -0.02 -0.01 -0.23 -0.04 1.64 1.34 3mspA2 LEU 120 HD13 -0.01 0.05 -0.43 -0.04 0.93 0.50 3mspA2 LEU 120 HD23 -0.00 0.00 -0.42 -0.04 0.89 0.43 3mspA2 PRO 121 HA 0.01 -0.01 0.55 -0.51 4.44 4.48 3mspA2 PRO 121 HB2 0.02 0.09 -0.00 -0.04 2.28 2.34 3mspA2 PRO 121 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 3mspA2 PRO 121 HG2 0.01 -0.03 0.19 -0.04 2.03 2.17 3mspA2 PRO 121 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 3mspA2 PRO 121 HD2 0.01 0.38 0.19 -0.04 3.68 4.22 3mspA2 PRO 121 HD3 0.02 0.05 -0.03 -0.04 3.65 3.65 3mspA2 ILE 122 H 0.00 0.36 0.35 -0.55 8.25 8.42 3mspA2 ILE 122 HA 0.01 0.25 0.93 -0.75 4.18 4.62 3mspA2 ILE 122 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 3mspA2 ILE 122 HG12 -0.02 0.01 -0.34 -0.04 1.49 1.10 3mspA2 ILE 122 HG13 -0.08 -0.09 -0.15 -0.04 1.21 0.85 3mspA2 ILE 122 HG23 -0.22 -0.01 -0.01 -0.04 0.93 0.66 3mspA2 ILE 122 HD13 0.10 0.07 -0.17 -0.04 0.88 0.84 3mspA2 GLU 123 H -0.04 0.26 0.41 -0.55 8.60 8.68 3mspA2 GLU 123 HA 0.08 0.19 0.85 -0.75 4.29 4.66 3mspA2 GLU 123 HB2 0.03 0.07 -0.29 -0.04 2.09 1.86 3mspA2 GLU 123 HB3 0.02 -0.10 -0.09 -0.04 1.99 1.77 3mspA2 GLU 123 HG2 0.06 -0.02 -0.09 -0.04 2.34 2.25 3mspA2 GLU 123 HG3 0.13 -0.04 0.04 -0.04 2.34 2.43 3mspA2 TYR 124 H 0.38 0.22 0.18 -0.55 8.29 8.52 3mspA2 TYR 124 HA 0.32 0.31 0.96 -0.75 4.56 5.40 3mspA2 TYR 124 HB2 0.15 -0.01 0.13 -0.04 3.06 3.29 3mspA2 TYR 124 HB3 0.40 0.01 -0.00 -0.04 2.98 3.35 3mspA2 TYR 124 HD2 -0.18 0.02 0.03 -0.04 7.15 6.98 3mspA2 TYR 124 HE2 -0.15 0.07 -0.10 -0.04 6.85 6.63 3mspA2 ASN 125 H 0.20 0.58 0.00 -0.55 8.53 8.77 3mspA2 ASN 125 HA 0.10 0.17 0.87 -0.75 4.76 5.15 3mspA2 ASN 125 HB2 0.04 0.07 -0.16 -0.04 2.88 2.79 3mspA2 ASN 125 HB3 0.02 -0.08 0.24 -0.04 2.79 2.93 3mspA2 ASN 125 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 3mspA2 ASN 125 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 3mspA2 LEU 126 H 0.12 0.28 -0.13 -0.55 8.37 8.09 3mspA2 LEU 126 HA 0.05 0.09 0.39 -0.75 4.35 4.12 3mspA2 LEU 126 HB2 0.06 0.05 0.07 -0.04 1.64 1.79 3mspA2 LEU 126 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 3mspA2 LEU 126 HG 0.22 -0.04 -0.14 -0.04 1.64 1.64 3mspA2 LEU 126 HD13 0.05 0.03 0.02 -0.04 0.93 0.98 3mspA2 LEU 126 HD23 0.20 -0.01 -0.04 -0.04 0.89 1.00