============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 7 0.840 -0.182 -5.180 9.870 -99.200 -91.000 TYR 13 0.840 -11.119 0.766 5.019 -99.200 -91.000 PHE 37 1.000 -11.994 1.103 15.981 -99.200 -91.000 TYR 47 0.840 -3.439 -0.343 11.117 -99.200 -91.000 PHE 49 1.000 -0.526 -3.077 15.453 -99.200 -91.000 PHE 52 1.000 -3.254 -14.923 18.314 -99.200 -91.000 TYR 68 0.840 -9.723 -16.472 6.496 -99.200 -91.000 PHE 74 1.000 -7.165 -12.996 -1.958 -99.200 -91.000 TYR 79 0.840 5.771 -14.446 13.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1aA1 GLY 15 HA2 -0.03 -0.06 0.17 -0.51 4.01 3.57 2x1aA1 GLY 15 HA3 -0.02 -0.02 0.16 -0.51 4.01 3.62 2x1aA1 PRO 16 HA -0.17 0.14 0.72 -0.51 4.44 4.62 2x1aA1 PRO 16 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.13 2x1aA1 PRO 16 HB3 -0.09 0.03 0.09 -0.04 2.02 2.01 2x1aA1 PRO 16 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 2x1aA1 PRO 16 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 2x1aA1 PRO 16 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 2x1aA1 PRO 16 HD3 -0.05 0.12 0.08 -0.04 3.65 3.77 2x1aA1 SER 17 H -0.09 0.21 0.17 -0.55 8.46 8.20 2x1aA1 SER 17 HA 0.05 0.14 0.91 -0.75 4.49 4.83 2x1aA1 SER 17 HB2 0.06 0.11 -0.22 -0.04 3.95 3.86 2x1aA1 SER 17 HB3 0.20 -0.03 0.12 -0.04 3.93 4.18 2x1aA1 ARG 18 H 0.09 0.21 0.14 -0.55 8.46 8.35 2x1aA1 ARG 18 HA 0.15 0.10 0.66 -0.75 4.34 4.50 2x1aA1 ARG 18 HB2 0.09 0.02 0.05 -0.04 1.90 2.02 2x1aA1 ARG 18 HB3 0.13 0.19 0.06 -0.04 1.80 2.14 2x1aA1 ARG 18 HG2 0.08 -0.18 -0.34 -0.04 1.67 1.18 2x1aA1 ARG 18 HG3 0.06 -0.06 -0.14 -0.04 1.67 1.49 2x1aA1 ARG 18 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 2x1aA1 ARG 18 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 2x1aA1 VAL 19 H 0.16 0.07 -0.11 -0.55 8.24 7.82 2x1aA1 VAL 19 HA 0.18 0.33 1.06 -0.75 4.13 4.95 2x1aA1 VAL 19 HB 0.14 0.21 0.13 -0.04 2.12 2.55 2x1aA1 VAL 19 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.87 2x1aA1 VAL 19 HG23 0.08 -0.04 -0.07 -0.04 0.95 0.87 2x1aA1 VAL 20 H 0.21 0.61 0.37 -0.55 8.24 8.89 2x1aA1 VAL 20 HA 0.17 0.17 1.10 -0.75 4.13 4.82 2x1aA1 VAL 20 HB 0.04 0.13 0.07 -0.04 2.12 2.31 2x1aA1 VAL 20 HG13 0.10 0.01 -0.19 -0.04 0.97 0.84 2x1aA1 VAL 20 HG23 0.20 -0.00 -0.14 -0.04 0.95 0.96 2x1aA1 TYR 21 H 0.22 0.77 0.30 -0.55 8.29 9.03 2x1aA1 TYR 21 HA -0.16 0.18 0.92 -0.75 4.56 4.74 2x1aA1 TYR 21 HB2 0.13 -0.01 -0.00 -0.04 3.06 3.14 2x1aA1 TYR 21 HB3 0.03 0.00 0.06 -0.04 2.98 3.04 2x1aA1 TYR 21 HD2 -0.18 -0.04 -0.15 -0.04 7.15 6.74 2x1aA1 TYR 21 HE2 -0.18 -0.02 -0.11 -0.04 6.85 6.50 2x1aA1 LEU 22 H -0.62 0.64 0.30 -0.55 8.37 8.14 2x1aA1 LEU 22 HA -0.28 0.33 0.93 -0.75 4.35 4.58 2x1aA1 LEU 22 HB2 -0.13 -0.01 -0.11 -0.04 1.64 1.35 2x1aA1 LEU 22 HB3 -0.22 -0.12 0.09 -0.04 1.64 1.35 2x1aA1 LEU 22 HG -0.13 0.02 -0.18 -0.04 1.64 1.31 2x1aA1 LEU 22 HD13 -0.05 0.05 -0.09 -0.04 0.93 0.81 2x1aA1 LEU 22 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.65 2x1aA1 GLY 23 H -0.28 0.86 0.34 -0.55 8.43 8.80 2x1aA1 GLY 23 HA2 -0.24 0.20 1.14 -0.51 4.01 4.60 2x1aA1 GLY 23 HA3 -0.20 -0.01 0.35 -0.51 4.01 3.64 2x1aA1 SER 24 H -0.03 0.19 0.25 -0.55 8.46 8.32 2x1aA1 SER 24 HA -0.07 0.02 0.34 -0.75 4.49 4.03 2x1aA1 SER 24 HB2 0.01 -0.09 -0.05 -0.04 3.95 3.78 2x1aA1 SER 24 HB3 0.00 0.15 0.26 -0.04 3.93 4.31 2x1aA1 ILE 25 H -0.08 0.41 -0.17 -0.55 8.25 7.86 2x1aA1 ILE 25 HA -0.07 0.13 0.39 -0.75 4.18 3.87 2x1aA1 ILE 25 HB -0.08 -0.13 -0.19 -0.04 1.89 1.45 2x1aA1 ILE 25 HG12 -0.07 0.02 -0.20 -0.04 1.49 1.20 2x1aA1 ILE 25 HG13 -0.11 0.01 -0.38 -0.04 1.21 0.69 2x1aA1 ILE 25 HG23 -0.06 0.04 -0.21 -0.04 0.93 0.67 2x1aA1 ILE 25 HD13 -0.13 -0.05 -0.27 -0.04 0.88 0.39 2x1aA1 PRO 26 HA -0.20 0.04 0.47 -0.51 4.44 4.24 2x1aA1 PRO 26 HB2 -0.05 -0.09 0.04 -0.04 2.28 2.14 2x1aA1 PRO 26 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 2x1aA1 PRO 26 HG2 -0.07 0.01 -0.05 -0.04 2.03 1.87 2x1aA1 PRO 26 HG3 -0.11 0.04 0.14 -0.04 2.03 2.06 2x1aA1 PRO 26 HD2 -0.06 0.02 0.13 -0.04 3.68 3.74 2x1aA1 PRO 26 HD3 -0.09 0.35 0.22 -0.04 3.65 4.09 2x1aA1 TYR 27 H -0.21 0.15 0.16 -0.55 8.29 7.84 2x1aA1 TYR 27 HA -0.03 0.10 0.31 -0.75 4.56 4.19 2x1aA1 TYR 27 HB2 -0.00 -0.06 0.07 -0.04 3.06 3.03 2x1aA1 TYR 27 HB3 0.00 0.01 0.04 -0.04 2.98 2.99 2x1aA1 TYR 27 HD2 -0.00 -0.05 -0.10 -0.04 7.15 6.95 2x1aA1 TYR 27 HE2 0.02 0.07 -0.17 -0.04 6.85 6.73 2x1aA1 ASP 28 H 0.06 0.00 -0.32 -0.55 8.40 7.60 2x1aA1 ASP 28 HA 0.07 0.16 0.60 -0.75 4.63 4.70 2x1aA1 ASP 28 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 2x1aA1 ASP 28 HB3 0.05 -0.00 0.04 -0.04 2.70 2.74 2x1aA1 GLN 29 H 0.02 0.44 -0.40 -0.55 8.47 7.98 2x1aA1 GLN 29 HA 0.01 -0.04 0.49 -0.75 4.36 4.07 2x1aA1 GLN 29 HB2 -0.02 0.16 -0.00 -0.04 2.15 2.25 2x1aA1 GLN 29 HB3 -0.01 -0.03 -0.09 -0.04 2.02 1.85 2x1aA1 GLN 29 HG2 -0.02 -0.11 -0.05 -0.04 2.40 2.18 2x1aA1 GLN 29 HG3 -0.02 0.04 -0.04 -0.04 2.39 2.33 2x1aA1 GLN 29 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2x1aA1 GLN 29 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.51 2x1aA1 THR 30 H 0.02 0.04 0.19 -0.55 8.28 7.98 2x1aA1 THR 30 HA 0.06 0.26 0.59 -0.75 4.39 4.55 2x1aA1 THR 30 HB 0.04 -0.09 0.17 -0.04 4.32 4.40 2x1aA1 THR 30 HG23 0.03 0.07 0.05 -0.04 1.22 1.34 2x1aA1 GLU 31 H 0.08 0.22 0.16 -0.55 8.60 8.52 2x1aA1 GLU 31 HA 0.02 0.12 0.42 -0.75 4.29 4.09 2x1aA1 GLU 31 HB2 0.17 0.08 0.13 -0.04 2.09 2.43 2x1aA1 GLU 31 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 2x1aA1 GLU 31 HG2 0.04 0.02 -0.13 -0.04 2.34 2.22 2x1aA1 GLU 31 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2x1aA1 GLU 32 H 0.03 0.11 -0.04 -0.55 8.60 8.15 2x1aA1 GLU 32 HA 0.01 0.12 0.47 -0.75 4.29 4.13 2x1aA1 GLN 33 H 0.01 0.01 -0.31 -0.55 8.47 7.64 2x1aA1 GLN 33 HA 0.01 0.08 0.42 -0.75 4.36 4.11 2x1aA1 GLN 33 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 2x1aA1 GLN 33 HB3 0.01 0.06 -0.05 -0.04 2.02 2.00 2x1aA1 GLN 33 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 2x1aA1 GLN 33 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2x1aA1 GLN 33 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 2x1aA1 GLN 33 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2x1aA1 ILE 34 H -0.01 0.46 -0.20 -0.55 8.25 7.95 2x1aA1 ILE 34 HA -0.02 0.06 0.41 -0.75 4.18 3.87 2x1aA1 ILE 34 HB -0.04 0.03 0.01 -0.04 1.89 1.85 2x1aA1 ILE 34 HG12 -0.03 0.23 -0.15 -0.04 1.49 1.50 2x1aA1 ILE 34 HG13 -0.06 -0.00 -0.17 -0.04 1.21 0.93 2x1aA1 ILE 34 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2x1aA1 ILE 34 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.63 2x1aA1 LEU 35 H -0.02 0.58 -0.12 -0.55 8.37 8.27 2x1aA1 LEU 35 HA -0.04 0.00 0.46 -0.75 4.35 4.01 2x1aA1 LEU 35 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2x1aA1 LEU 35 HB3 -0.01 0.11 0.16 -0.04 1.64 1.86 2x1aA1 LEU 35 HG -0.02 0.02 -0.21 -0.04 1.64 1.39 2x1aA1 LEU 35 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 2x1aA1 LEU 35 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2x1aA1 ASP 36 H -0.01 0.49 -0.22 -0.55 8.40 8.12 2x1aA1 ASP 36 HA -0.00 0.02 0.37 -0.75 4.63 4.26 2x1aA1 ASP 36 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 2x1aA1 ASP 36 HB3 0.00 -0.01 -0.05 -0.04 2.70 2.60 2x1aA1 LEU 37 H -0.01 0.45 -0.12 -0.55 8.37 8.15 2x1aA1 LEU 37 HA -0.04 0.03 0.39 -0.75 4.35 3.98 2x1aA1 LEU 37 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 2x1aA1 LEU 37 HB3 -0.02 0.05 0.14 -0.04 1.64 1.77 2x1aA1 LEU 37 HG -0.11 0.02 -0.27 -0.04 1.64 1.24 2x1aA1 LEU 37 HD13 -0.31 -0.00 -0.03 -0.04 0.93 0.55 2x1aA1 LEU 37 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2x1aA1 CYS 38 H -0.01 0.54 -0.14 -0.55 8.50 8.34 2x1aA1 CYS 38 HA 0.10 0.01 0.37 -0.75 4.58 4.31 2x1aA1 CYS 38 HB2 -0.05 0.08 0.08 -0.04 2.97 3.04 2x1aA1 CYS 38 HB3 -0.02 -0.06 -0.04 -0.04 2.97 2.81 2x1aA1 SER 39 H 0.01 0.57 -0.21 -0.55 8.46 8.28 2x1aA1 SER 39 HA 0.07 0.14 0.46 -0.75 4.49 4.40 2x1aA1 SER 39 HB2 0.01 0.09 0.13 -0.04 3.95 4.13 2x1aA1 SER 39 HB3 0.02 -0.09 0.00 -0.04 3.93 3.82 2x1aA1 ASN 40 H 0.01 0.41 -0.34 -0.55 8.53 8.06 2x1aA1 ASN 40 HA 0.00 -0.02 0.44 -0.75 4.76 4.43 2x1aA1 ASN 40 HB2 -0.02 0.05 0.13 -0.04 2.88 3.01 2x1aA1 ASN 40 HB3 -0.04 0.09 0.07 -0.04 2.79 2.87 2x1aA1 ASN 40 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 2x1aA1 ASN 40 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2x1aA1 VAL 41 H 0.02 0.28 -0.22 -0.55 8.24 7.77 2x1aA1 VAL 41 HA -0.04 0.02 0.47 -0.75 4.13 3.82 2x1aA1 VAL 41 HB 0.04 0.16 0.12 -0.04 2.12 2.39 2x1aA1 VAL 41 HG13 -0.21 -0.04 -0.28 -0.04 0.97 0.40 2x1aA1 VAL 41 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 2x1aA1 GLY 42 H 0.17 0.54 0.00 -0.55 8.43 8.59 2x1aA1 GLY 42 HA2 0.05 0.09 0.33 -0.51 4.01 3.97 2x1aA1 GLY 42 HA3 0.03 -0.10 0.32 -0.51 4.01 3.74 2x1aA1 PRO 43 HA 0.08 0.09 0.47 -0.51 4.44 4.57 2x1aA1 PRO 43 HB2 0.07 0.00 0.02 -0.04 2.28 2.33 2x1aA1 PRO 43 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 2x1aA1 PRO 43 HG2 0.10 -0.18 0.19 -0.04 2.03 2.10 2x1aA1 PRO 43 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2x1aA1 PRO 43 HD2 0.07 0.05 0.23 -0.04 3.68 3.99 2x1aA1 PRO 43 HD3 0.05 0.20 0.16 -0.04 3.65 4.02 2x1aA1 VAL 44 H 0.01 0.18 0.21 -0.55 8.24 8.10 2x1aA1 VAL 44 HA -0.24 0.10 0.69 -0.75 4.13 3.93 2x1aA1 VAL 44 HB -0.09 -0.02 0.07 -0.04 2.12 2.04 2x1aA1 VAL 44 HG13 -0.22 -0.00 -0.30 -0.04 0.97 0.40 2x1aA1 VAL 44 HG23 -0.28 0.06 -0.19 -0.04 0.95 0.50 2x1aA1 ILE 45 H -0.10 0.61 0.32 -0.55 8.25 8.53 2x1aA1 ILE 45 HA -0.02 0.12 0.75 -0.75 4.18 4.28 2x1aA1 ILE 45 HB -0.02 0.02 -0.04 -0.04 1.89 1.82 2x1aA1 ILE 45 HG12 0.03 -0.06 -0.37 -0.04 1.49 1.04 2x1aA1 ILE 45 HG13 0.02 0.05 -0.17 -0.04 1.21 1.07 2x1aA1 ILE 45 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2x1aA1 ILE 45 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2x1aA1 ASN 46 H -0.09 0.41 0.25 -0.55 8.53 8.55 2x1aA1 ASN 46 HA -0.04 0.14 0.69 -0.75 4.76 4.80 2x1aA1 ASN 46 HB2 -0.02 0.08 -0.21 -0.04 2.88 2.70 2x1aA1 ASN 46 HB3 -0.02 -0.08 0.00 -0.04 2.79 2.66 2x1aA1 ASN 46 HD21 0.01 0.02 -0.19 -0.04 7.03 6.83 2x1aA1 ASN 46 HD22 0.01 -0.05 -0.19 -0.04 7.74 7.46 2x1aA1 LEU 47 H -0.03 0.24 0.12 -0.55 8.37 8.16 2x1aA1 LEU 47 HA -0.06 0.21 0.92 -0.75 4.35 4.66 2x1aA1 LEU 47 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.49 2x1aA1 LEU 47 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.67 2x1aA1 LEU 47 HG -0.05 0.00 -0.14 -0.04 1.64 1.41 2x1aA1 LEU 47 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 2x1aA1 LEU 47 HD23 -0.07 0.01 -0.23 -0.04 0.89 0.56 2x1aA1 LYS 48 H 0.03 0.94 0.27 -0.55 8.42 9.11 2x1aA1 LYS 48 HA 0.05 0.15 0.90 -0.75 4.32 4.67 2x1aA1 LYS 48 HB2 0.06 -0.01 -0.02 -0.04 1.87 1.87 2x1aA1 LYS 48 HB3 0.19 -0.06 0.26 -0.04 1.79 2.14 2x1aA1 LYS 48 HG2 0.11 0.00 -0.18 -0.04 1.46 1.35 2x1aA1 LYS 48 HG3 0.06 0.03 0.00 -0.04 1.46 1.51 2x1aA1 LYS 48 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2x1aA1 LYS 48 HD3 0.02 0.00 -0.06 -0.04 1.68 1.61 2x1aA1 LYS 48 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2x1aA1 LYS 48 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2x1aA1 MET 49 H 0.05 0.21 0.07 -0.55 8.47 8.24 2x1aA1 MET 49 HA -0.19 0.12 0.84 -0.75 4.52 4.53 2x1aA1 MET 49 HB2 -0.06 -0.04 -0.01 -0.04 2.15 2.00 2x1aA1 MET 49 HB3 0.07 -0.01 0.07 -0.04 2.03 2.12 2x1aA1 MET 49 HG2 -0.96 0.08 -0.20 -0.04 2.63 1.50 2x1aA1 MET 49 HG3 -0.35 0.05 0.03 -0.04 2.56 2.25 2x1aA1 MET 49 HE3 -0.08 0.02 -0.23 -0.04 2.10 1.77 2x1aA1 MET 50 H -0.47 0.55 0.39 -0.55 8.47 8.40 2x1aA1 MET 50 HA -0.12 0.12 0.65 -0.75 4.52 4.42 2x1aA1 MET 50 HB2 -0.93 -0.05 0.10 -0.04 2.15 1.24 2x1aA1 MET 50 HB3 -0.35 0.02 0.02 -0.04 2.03 1.68 2x1aA1 MET 50 HG2 -0.56 0.06 -0.08 -0.04 2.63 2.02 2x1aA1 MET 50 HG3 -0.81 -0.01 -0.10 -0.04 2.56 1.60 2x1aA1 MET 50 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.11 2x1aA1 PHE 51 H 0.09 0.24 0.20 -0.55 8.34 8.31 2x1aA1 PHE 51 HA -0.02 0.15 0.93 -0.75 4.62 4.92 2x1aA1 PHE 51 HB2 -0.02 -0.03 -0.11 -0.04 3.15 2.95 2x1aA1 PHE 51 HB3 -0.02 0.06 -0.30 -0.04 3.06 2.77 2x1aA1 PHE 51 HD2 -0.02 0.06 -0.39 -0.04 7.28 6.89 2x1aA1 PHE 51 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2x1aA1 PHE 51 HZ -0.02 -0.11 -0.04 -0.04 7.32 7.10 2x1aA1 ASP 52 H 0.13 0.87 0.19 -0.55 8.40 9.04 2x1aA1 ASP 52 HA 0.07 0.17 0.77 -0.75 4.63 4.88 2x1aA1 ASP 52 HB2 0.02 0.10 0.09 -0.04 2.71 2.88 2x1aA1 ASP 52 HB3 0.03 -0.04 0.22 -0.04 2.70 2.87 2x1aA1 PRO 53 HA 0.02 0.12 0.26 -0.51 4.44 4.33 2x1aA1 PRO 53 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2x1aA1 PRO 53 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 2x1aA1 PRO 53 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 2x1aA1 PRO 53 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 2x1aA1 PRO 53 HD2 0.05 0.05 0.26 -0.04 3.68 4.00 2x1aA1 PRO 53 HD3 0.07 0.37 0.24 -0.04 3.65 4.29 2x1aA1 GLN 54 H 0.02 0.08 -0.16 -0.55 8.47 7.87 2x1aA1 GLN 54 HA 0.00 0.14 0.46 -0.75 4.36 4.21 2x1aA1 GLN 54 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2x1aA1 GLN 54 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 2x1aA1 GLN 54 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 2x1aA1 GLN 54 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 2x1aA1 GLN 54 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2x1aA1 GLN 54 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 2x1aA1 THR 55 H 0.01 0.00 -0.15 -0.55 8.28 7.60 2x1aA1 THR 55 HA -0.00 0.23 0.80 -0.75 4.39 4.67 2x1aA1 THR 55 HB -0.00 0.04 0.07 -0.04 4.32 4.39 2x1aA1 THR 55 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2x1aA1 GLY 56 H 0.02 0.37 -0.06 -0.55 8.43 8.22 2x1aA1 GLY 56 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 2x1aA1 GLY 56 HA3 -0.03 0.09 0.54 -0.51 4.01 4.10 2x1aA1 ARG 57 H 0.06 -0.02 -0.14 -0.55 8.46 7.81 2x1aA1 ARG 57 HA 0.13 0.15 0.52 -0.75 4.34 4.38 2x1aA1 ARG 57 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 2x1aA1 ARG 57 HB3 -0.05 0.11 0.02 -0.04 1.80 1.84 2x1aA1 ARG 57 HG2 0.01 0.04 -0.06 -0.04 1.67 1.63 2x1aA1 ARG 57 HG3 0.01 0.06 -0.21 -0.04 1.67 1.49 2x1aA1 ARG 57 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.06 2x1aA1 ARG 57 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.12 2x1aA1 SER 58 H 0.11 0.18 0.21 -0.55 8.46 8.41 2x1aA1 SER 58 HA -0.39 0.15 0.62 -0.75 4.49 4.11 2x1aA1 SER 58 HB2 -0.12 0.02 0.16 -0.04 3.95 3.97 2x1aA1 SER 58 HB3 0.05 0.18 0.25 -0.04 3.93 4.38 2x1aA1 LYS 59 H -0.23 0.69 0.32 -0.55 8.42 8.65 2x1aA1 LYS 59 HA 0.10 0.14 0.67 -0.75 4.32 4.48 2x1aA1 LYS 59 HB2 -0.10 -0.01 -0.05 -0.04 1.87 1.67 2x1aA1 LYS 59 HB3 0.34 0.00 0.06 -0.04 1.79 2.15 2x1aA1 LYS 59 HG2 -0.01 -0.08 -0.43 -0.04 1.46 0.90 2x1aA1 LYS 59 HG3 0.08 0.02 -0.24 -0.04 1.46 1.28 2x1aA1 LYS 59 HD2 0.04 0.06 -0.13 -0.04 1.69 1.61 2x1aA1 LYS 59 HD3 0.06 -0.04 -0.21 -0.04 1.68 1.45 2x1aA1 LYS 59 HE2 0.17 0.00 -0.05 -0.04 2.99 3.07 2x1aA1 LYS 59 HE3 0.18 0.02 0.01 -0.04 2.99 3.16 2x1aA1 GLY 60 H 0.02 0.06 -0.16 -0.55 8.43 7.80 2x1aA1 GLY 60 HA2 0.00 0.09 0.16 -0.51 4.01 3.76 2x1aA1 GLY 60 HA3 0.03 0.14 0.43 -0.51 4.01 4.11 2x1aA1 TYR 61 H -0.14 0.14 0.01 -0.55 8.29 7.75 2x1aA1 TYR 61 HA -0.28 0.26 0.54 -0.75 4.56 4.33 2x1aA1 TYR 61 HB2 -0.51 0.09 0.20 -0.04 3.06 2.81 2x1aA1 TYR 61 HB3 -0.14 0.01 0.04 -0.04 2.98 2.84 2x1aA1 TYR 61 HD2 -0.16 0.08 -0.25 -0.04 7.15 6.78 2x1aA1 TYR 61 HE2 0.20 0.01 -0.09 -0.04 6.85 6.94 2x1aA1 ALA 62 H -0.41 0.62 0.41 -0.55 8.40 8.47 2x1aA1 ALA 62 HA -0.32 0.18 0.95 -0.75 4.34 4.40 2x1aA1 ALA 62 HB3 -0.18 -0.01 -0.16 -0.04 1.41 1.02 2x1aA1 PHE 63 H 0.06 0.69 0.35 -0.55 8.34 8.89 2x1aA1 PHE 63 HA 0.03 0.35 1.03 -0.75 4.62 5.28 2x1aA1 PHE 63 HB2 0.01 -0.06 0.14 -0.04 3.15 3.21 2x1aA1 PHE 63 HB3 0.05 0.03 0.01 -0.04 3.06 3.10 2x1aA1 PHE 63 HD2 0.08 0.05 -0.08 -0.04 7.28 7.30 2x1aA1 PHE 63 HE2 0.22 -0.01 -0.10 -0.04 7.38 7.46 2x1aA1 PHE 63 HZ 0.35 -0.00 -0.08 -0.04 7.32 7.55 2x1aA1 ILE 64 H 0.10 0.59 0.25 -0.55 8.25 8.65 2x1aA1 ILE 64 HA -0.08 0.23 1.14 -0.75 4.18 4.72 2x1aA1 ILE 64 HB -0.07 -0.02 0.05 -0.04 1.89 1.81 2x1aA1 ILE 64 HG12 -0.13 0.03 -0.15 -0.04 1.49 1.20 2x1aA1 ILE 64 HG13 -0.09 -0.04 -0.49 -0.04 1.21 0.55 2x1aA1 ILE 64 HG23 -0.69 0.01 -0.20 -0.04 0.93 0.01 2x1aA1 ILE 64 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.55 2x1aA1 GLU 65 H -0.09 0.66 0.34 -0.55 8.60 8.96 2x1aA1 GLU 65 HA 0.06 0.21 0.96 -0.75 4.29 4.76 2x1aA1 GLU 65 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 2x1aA1 GLU 65 HB3 -0.03 -0.12 0.22 -0.04 1.99 2.03 2x1aA1 GLU 65 HG2 0.03 0.10 -0.25 -0.04 2.34 2.18 2x1aA1 GLU 65 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.30 2x1aA1 PHE 66 H 0.24 0.71 0.31 -0.55 8.34 9.05 2x1aA1 PHE 66 HA 0.02 0.15 0.92 -0.75 4.62 4.96 2x1aA1 PHE 66 HB2 0.04 0.08 0.09 -0.04 3.15 3.32 2x1aA1 PHE 66 HB3 0.02 -0.14 0.07 -0.04 3.06 2.97 2x1aA1 PHE 66 HD2 0.02 0.08 -0.30 -0.04 7.28 7.03 2x1aA1 PHE 66 HE2 -0.01 0.14 -0.13 -0.04 7.38 7.34 2x1aA1 PHE 66 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 2x1aA1 ARG 67 H 0.21 0.56 0.26 -0.55 8.46 8.94 2x1aA1 ARG 67 HA 0.07 0.06 0.31 -0.75 4.34 4.03 2x1aA1 ARG 67 HB2 0.08 0.10 0.09 -0.04 1.90 2.13 2x1aA1 ARG 67 HB3 0.08 -0.07 0.07 -0.04 1.80 1.84 2x1aA1 ARG 67 HG2 0.04 -0.00 0.08 -0.04 1.67 1.75 2x1aA1 ARG 67 HG3 0.04 0.02 -0.00 -0.04 1.67 1.69 2x1aA1 ARG 67 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.10 2x1aA1 ARG 67 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2x1aA1 ASP 68 H 0.13 0.11 -0.06 -0.55 8.40 8.03 2x1aA1 ASP 68 HA 0.06 0.24 0.74 -0.75 4.63 4.91 2x1aA1 ASP 68 HB2 0.03 -0.11 0.16 -0.04 2.71 2.74 2x1aA1 ASP 68 HB3 0.04 0.19 -0.15 -0.04 2.70 2.74 2x1aA1 LEU 69 H 0.03 0.21 0.15 -0.55 8.37 8.22 2x1aA1 LEU 69 HA 0.06 0.17 0.35 -0.75 4.35 4.18 2x1aA1 LEU 69 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2x1aA1 LEU 69 HB3 0.01 0.06 0.02 -0.04 1.64 1.68 2x1aA1 LEU 69 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2x1aA1 LEU 69 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2x1aA1 LEU 69 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 2x1aA1 GLU 70 H 0.01 0.08 -0.07 -0.55 8.60 8.07 2x1aA1 GLU 70 HA -0.01 0.13 0.52 -0.75 4.29 4.19 2x1aA1 GLU 70 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 2x1aA1 GLU 70 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 2x1aA1 GLU 70 HG2 -0.00 0.06 0.04 -0.04 2.34 2.39 2x1aA1 GLU 70 HG3 0.00 -0.08 0.04 -0.04 2.34 2.27 2x1aA1 SER 71 H -0.04 0.06 -0.29 -0.55 8.46 7.65 2x1aA1 SER 71 HA -0.19 0.18 0.37 -0.75 4.49 4.10 2x1aA1 SER 71 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2x1aA1 SER 71 HB3 -0.28 0.08 -0.09 -0.04 3.93 3.59 2x1aA1 SER 72 H -0.09 0.29 -0.12 -0.55 8.46 8.00 2x1aA1 SER 72 HA -0.45 0.07 0.42 -0.75 4.49 3.77 2x1aA1 SER 72 HB2 0.19 0.01 -0.16 -0.04 3.95 3.95 2x1aA1 SER 72 HB3 0.20 0.07 0.02 -0.04 3.93 4.18 2x1aA1 ALA 73 H 0.03 0.46 -0.17 -0.55 8.40 8.17 2x1aA1 ALA 73 HA 0.15 0.01 0.43 -0.75 4.34 4.18 2x1aA1 ALA 73 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 2x1aA1 SER 74 H -0.12 0.41 -0.28 -0.55 8.46 7.93 2x1aA1 SER 74 HA -0.07 0.01 0.49 -0.75 4.49 4.17 2x1aA1 SER 74 HB2 -0.09 0.03 0.12 -0.04 3.95 3.97 2x1aA1 SER 74 HB3 -0.19 0.13 0.10 -0.04 3.93 3.92 2x1aA1 ALA 75 H -0.33 0.46 -0.27 -0.55 8.40 7.72 2x1aA1 ALA 75 HA -0.14 0.02 0.42 -0.75 4.34 3.88 2x1aA1 ALA 75 HB3 -0.26 0.04 0.06 -0.04 1.41 1.22 2x1aA1 VAL 76 H -0.19 0.50 -0.14 -0.55 8.24 7.86 2x1aA1 VAL 76 HA -0.13 -0.02 0.27 -0.75 4.13 3.50 2x1aA1 VAL 76 HB -0.29 0.08 0.11 -0.04 2.12 1.99 2x1aA1 VAL 76 HG13 -0.19 0.04 -0.07 -0.04 0.97 0.70 2x1aA1 VAL 76 HG23 -0.78 0.01 -0.16 -0.04 0.95 -0.02 2x1aA1 ARG 77 H -0.07 0.53 -0.15 -0.55 8.46 8.22 2x1aA1 ARG 77 HA -0.02 0.02 0.42 -0.75 4.34 4.00 2x1aA1 ARG 77 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 2x1aA1 ARG 77 HB3 -0.03 0.05 0.17 -0.04 1.80 1.94 2x1aA1 ARG 77 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.48 2x1aA1 ARG 77 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 2x1aA1 ARG 77 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2x1aA1 ARG 77 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2x1aA1 ASN 78 H -0.06 0.45 -0.20 -0.55 8.53 8.17 2x1aA1 ASN 78 HA -0.00 0.13 0.59 -0.75 4.76 4.73 2x1aA1 ASN 78 HB2 -0.08 0.12 0.09 -0.04 2.88 2.97 2x1aA1 ASN 78 HB3 -0.07 -0.07 -0.00 -0.04 2.79 2.61 2x1aA1 ASN 78 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 2x1aA1 ASN 78 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 2x1aA1 LEU 79 H -0.05 0.62 0.03 -0.55 8.37 8.43 2x1aA1 LEU 79 HA -0.03 0.09 0.66 -0.75 4.35 4.32 2x1aA1 LEU 79 HB2 -0.04 0.14 0.03 -0.04 1.64 1.73 2x1aA1 LEU 79 HB3 -0.03 -0.10 -0.02 -0.04 1.64 1.45 2x1aA1 LEU 79 HG -0.10 0.03 -0.01 -0.04 1.64 1.52 2x1aA1 LEU 79 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2x1aA1 LEU 79 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.39 2x1aA1 ASN 80 H -0.00 0.36 -0.13 -0.55 8.53 8.21 2x1aA1 ASN 80 HA 0.04 -0.08 0.51 -0.75 4.76 4.48 2x1aA1 ASN 80 HB2 -0.01 0.10 0.29 -0.04 2.88 3.22 2x1aA1 ASN 80 HB3 0.00 0.11 0.21 -0.04 2.79 3.07 2x1aA1 ASN 80 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 2x1aA1 ASN 80 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2x1aA1 GLY 81 H 0.09 0.87 0.34 -0.55 8.43 9.18 2x1aA1 GLY 81 HA2 0.09 -0.05 0.31 -0.51 4.01 3.85 2x1aA1 GLY 81 HA3 0.05 0.07 0.60 -0.51 4.01 4.22 2x1aA1 TYR 82 H 0.21 0.40 -0.50 -0.55 8.29 7.85 2x1aA1 TYR 82 HA 0.07 0.01 0.47 -0.75 4.56 4.36 2x1aA1 TYR 82 HB2 0.02 0.31 0.14 -0.04 3.06 3.49 2x1aA1 TYR 82 HB3 0.01 0.04 0.15 -0.04 2.98 3.15 2x1aA1 TYR 82 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.99 2x1aA1 TYR 82 HE2 -0.01 -0.09 -0.06 -0.04 6.85 6.65 2x1aA1 GLN 83 H -0.35 0.11 0.21 -0.55 8.47 7.90 2x1aA1 GLN 83 HA -0.36 0.30 0.85 -0.75 4.36 4.39 2x1aA1 GLN 83 HB2 -0.18 0.01 0.09 -0.04 2.15 2.03 2x1aA1 GLN 83 HB3 -0.31 -0.08 0.18 -0.04 2.02 1.77 2x1aA1 GLN 83 HG2 -0.36 0.02 -0.28 -0.04 2.40 1.75 2x1aA1 GLN 83 HG3 -0.72 0.14 -0.19 -0.04 2.39 1.57 2x1aA1 GLN 83 HE21 -0.08 -0.05 -0.01 -0.04 6.97 6.79 2x1aA1 GLN 83 HE22 -0.14 -0.02 0.01 -0.04 7.69 7.50 2x1aA1 LEU 84 H -0.25 0.58 0.24 -0.55 8.37 8.40 2x1aA1 LEU 84 HA -0.18 0.09 0.85 -0.75 4.35 4.36 2x1aA1 LEU 84 HB2 0.15 0.06 -0.11 -0.04 1.64 1.69 2x1aA1 LEU 84 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2x1aA1 LEU 84 HG -0.02 -0.07 -0.18 -0.04 1.64 1.33 2x1aA1 LEU 84 HD13 0.11 -0.01 0.02 -0.04 0.93 1.00 2x1aA1 LEU 84 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2x1aA1 GLY 85 H -0.10 0.14 0.10 -0.55 8.43 8.02 2x1aA1 GLY 85 HA2 -0.09 0.03 0.34 -0.51 4.01 3.79 2x1aA1 GLY 85 HA3 -0.09 -0.03 0.61 -0.51 4.01 3.98 2x1aA1 SER 86 H -0.11 0.07 0.20 -0.55 8.46 8.07 2x1aA1 SER 86 HA -0.18 0.19 0.67 -0.75 4.49 4.41 2x1aA1 SER 86 HB2 -0.09 0.02 0.17 -0.04 3.95 4.00 2x1aA1 SER 86 HB3 -0.08 -0.05 0.07 -0.04 3.93 3.83 2x1aA1 ARG 87 H -0.23 0.47 -0.23 -0.55 8.46 7.92 2x1aA1 ARG 87 HA -0.22 0.16 0.97 -0.75 4.34 4.50 2x1aA1 ARG 87 HB2 -0.13 0.06 0.10 -0.04 1.90 1.89 2x1aA1 ARG 87 HB3 -0.09 0.14 0.08 -0.04 1.80 1.89 2x1aA1 ARG 87 HG2 -0.10 0.05 -0.13 -0.04 1.67 1.45 2x1aA1 ARG 87 HG3 -0.12 -0.21 -0.16 -0.04 1.67 1.14 2x1aA1 ARG 87 HD2 -0.17 -0.13 -0.09 -0.04 3.22 2.78 2x1aA1 ARG 87 HD3 -0.16 0.02 -0.27 -0.04 3.22 2.78 2x1aA1 PHE 88 H 0.03 0.15 0.16 -0.55 8.34 8.12 2x1aA1 PHE 88 HA -0.05 0.24 0.75 -0.75 4.62 4.81 2x1aA1 PHE 88 HB2 -0.03 -0.08 0.13 -0.04 3.15 3.13 2x1aA1 PHE 88 HB3 -0.02 0.06 -0.04 -0.04 3.06 3.02 2x1aA1 PHE 88 HD2 -0.04 0.13 -0.06 -0.04 7.28 7.27 2x1aA1 PHE 88 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2x1aA1 PHE 88 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16 2x1aA1 LEU 89 H 0.11 0.75 0.16 -0.55 8.37 8.84 2x1aA1 LEU 89 HA 0.03 0.17 0.46 -0.75 4.35 4.26 2x1aA1 LEU 89 HB2 0.12 0.19 0.15 -0.04 1.64 2.06 2x1aA1 LEU 89 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2x1aA1 LEU 89 HG 0.10 0.12 0.02 -0.04 1.64 1.85 2x1aA1 LEU 89 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.91 2x1aA1 LEU 89 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.60 2x1aA1 LYS 90 H 0.01 0.54 0.23 -0.55 8.42 8.65 2x1aA1 LYS 90 HA 0.06 0.10 0.87 -0.75 4.32 4.60 2x1aA1 LYS 90 HB2 0.10 -0.07 0.02 -0.04 1.87 1.88 2x1aA1 LYS 90 HB3 0.16 -0.02 -0.05 -0.04 1.79 1.85 2x1aA1 LYS 90 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.40 2x1aA1 LYS 90 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 2x1aA1 LYS 90 HD2 0.07 0.03 -0.61 -0.04 1.69 1.14 2x1aA1 LYS 90 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 2x1aA1 LYS 90 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.90 2x1aA1 LYS 90 HE3 0.04 0.01 0.12 -0.04 2.99 3.12 2x1aA1 CYS 91 H 0.04 0.25 0.16 -0.55 8.50 8.41 2x1aA1 CYS 91 HA 0.04 0.38 0.93 -0.75 4.58 5.17 2x1aA1 CYS 91 HB2 -0.02 -0.02 -0.33 -0.04 2.97 2.56 2x1aA1 CYS 91 HB3 -0.03 0.01 0.01 -0.04 2.97 2.92 2x1aA1 GLY 92 H 0.11 0.45 0.33 -0.55 8.43 8.77 2x1aA1 GLY 92 HA2 -0.16 0.12 0.62 -0.51 4.01 4.08 2x1aA1 GLY 92 HA3 0.03 0.05 0.37 -0.51 4.01 3.94 2x1aA1 TYR 93 H 0.04 0.12 0.19 -0.55 8.29 8.09 2x1aA1 TYR 93 HA 0.11 0.18 0.70 -0.75 4.56 4.79 2x1aA1 TYR 93 HB2 0.05 -0.01 0.08 -0.04 3.06 3.14 2x1aA1 TYR 93 HB3 0.06 0.05 0.08 -0.04 2.98 3.13 2x1aA1 TYR 93 HD2 0.04 0.06 0.05 -0.04 7.15 7.26 2x1aA1 TYR 93 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2x1aA1 SER 94 H 0.25 0.67 0.28 -0.55 8.46 9.11 2x1aA1 SER 94 HA 0.17 0.14 0.86 -0.75 4.49 4.91 2x1aA1 SER 94 HB2 0.35 -0.03 -0.38 -0.04 3.95 3.85 2x1aA1 SER 94 HB3 0.29 -0.05 -0.31 -0.04 3.93 3.82 2x1aA1 SER 95 H 0.08 0.30 0.18 -0.55 8.46 8.47 2x1aA1 SER 95 HA 0.05 0.10 0.35 -0.75 4.49 4.23 2x1aA1 SER 95 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2x1aA1 SER 95 HB3 0.05 0.08 0.00 -0.04 3.93 4.02 2x1aA1 ASN 96 H 0.00 0.31 0.17 -0.55 8.53 8.47 2x1aA1 ASN 96 HA -0.01 0.08 0.62 -0.75 4.76 4.70 2x1aA1 ASN 96 HB2 -0.04 0.10 0.11 -0.04 2.88 3.01 2x1aA1 ASN 96 HB3 -0.06 0.06 -0.16 -0.04 2.79 2.58 2x1aA1 ASN 96 HD21 -0.06 0.00 -0.12 -0.04 7.03 6.81 2x1aA1 ASN 96 HD22 -0.08 -0.03 -0.31 -0.04 7.74 7.28 2x1aA1 SER 97 H -0.01 0.11 0.14 -0.55 8.46 8.16 2x1aA1 SER 97 HA -0.00 0.19 0.82 -0.75 4.49 4.74 2x1aA1 SER 97 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2x1aA1 SER 97 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2x1aA1 ASP 98 H -0.01 0.27 0.09 -0.55 8.40 8.21 2x1aA1 ASP 98 HA -0.01 0.12 0.50 -0.75 4.63 4.49 2x1aA1 ASP 98 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2x1aA1 ASP 98 HB3 -0.01 0.00 -0.04 -0.04 2.70 2.62 2x1aA1 ILE 99 H -0.00 0.26 0.09 -0.55 8.25 8.04 2x1aA1 ILE 99 HA -0.00 0.15 0.79 -0.75 4.18 4.36 2x1aA1 ILE 99 HB -0.00 0.07 0.10 -0.04 1.89 2.02 2x1aA1 ILE 99 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.37 2x1aA1 ILE 99 HG13 0.00 0.07 -0.30 -0.04 1.21 0.94 2x1aA1 ILE 99 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 2x1aA1 ILE 99 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2x1aA1 SER 100 H -0.00 0.14 0.12 -0.55 8.46 8.17 2x1aA1 SER 100 HA 0.00 0.13 0.75 -0.75 4.49 4.61 2x1aA1 SER 100 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2x1aA1 SER 100 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2x1aA1 GLY 101 H 0.00 0.07 0.05 -0.55 8.43 8.01 2x1aA1 GLY 101 HA2 0.00 0.22 0.54 -0.51 4.01 4.26 2x1aA1 GLY 101 HA3 0.00 0.06 0.17 -0.51 4.01 3.73