============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 -25.362 30.239 23.470 -99.200 -91.000 HIS 11 0.900 -26.444 23.802 24.815 -99.200 -91.000 TYR 12 0.840 -21.138 22.687 19.706 -99.200 -91.000 TRP 18 1.040 -18.484 24.367 17.232 -99.200 -91.000 TRP6 18 1.020 -17.117 24.760 19.113 -99.200 -91.000 TYR 22 0.840 -14.868 34.356 7.960 -99.200 -91.000 TYR 32 0.840 -9.729 28.933 22.963 -99.200 -91.000 PHE 38 1.000 -17.739 30.428 19.067 -99.200 -91.000 PHE 51 1.000 -0.487 1.924 5.122 -99.200 -91.000 TYR 54 0.840 3.868 2.746 13.769 -99.200 -91.000 TYR 59 0.840 -5.569 5.033 9.946 -99.200 -91.000 TYR 65 0.840 -4.864 7.022 12.781 -99.200 -91.000 TRP 74 1.040 1.019 6.796 20.858 -99.200 -91.000 TRP6 74 1.020 2.139 8.864 21.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9aA15 SER 17 HA 0.03 -0.22 0.29 -0.75 4.49 3.84 1o9aA15 SER 17 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 1o9aA15 SER 17 HB3 0.03 0.04 -0.04 -0.04 3.93 3.91 1o9aA15 LYS 18 H 0.04 0.03 0.14 -0.55 8.42 8.06 1o9aA15 LYS 18 HA 0.02 0.26 0.94 -0.75 4.32 4.78 1o9aA15 LYS 18 HB2 0.03 -0.08 0.01 -0.04 1.87 1.79 1o9aA15 LYS 18 HB3 0.02 0.05 -0.05 -0.04 1.79 1.77 1o9aA15 LYS 18 HG2 0.01 0.16 -0.23 -0.04 1.46 1.36 1o9aA15 LYS 18 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.27 1o9aA15 LYS 18 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1o9aA15 LYS 18 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1o9aA15 LYS 18 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1o9aA15 LYS 18 HE3 0.00 0.08 0.02 -0.04 2.99 3.05 1o9aA15 PRO 19 HA 0.04 0.06 0.43 -0.51 4.44 4.45 1o9aA15 PRO 19 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 1o9aA15 PRO 19 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1o9aA15 PRO 19 HG2 0.01 0.01 0.16 -0.04 2.03 2.16 1o9aA15 PRO 19 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1o9aA15 PRO 19 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1o9aA15 PRO 19 HD3 0.01 0.19 0.17 -0.04 3.65 3.99 1o9aA15 GLY 20 H 0.06 0.20 0.24 -0.55 8.43 8.38 1o9aA15 GLY 20 HA2 0.05 0.22 0.69 -0.51 4.01 4.45 1o9aA15 GLY 20 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1o9aA15 CYS 21 H 0.10 0.41 0.08 -0.55 8.50 8.54 1o9aA15 CYS 21 HA 0.17 0.12 0.96 -0.75 4.58 5.08 1o9aA15 CYS 21 HB2 0.27 0.08 -0.02 -0.04 2.97 3.27 1o9aA15 CYS 21 HB3 0.24 -0.24 0.11 -0.04 2.97 3.04 1o9aA15 TYR 22 H 0.24 0.20 0.06 -0.55 8.29 8.24 1o9aA15 TYR 22 HA 0.00 0.03 0.89 -0.75 4.56 4.73 1o9aA15 TYR 22 HB2 0.04 -0.01 -0.02 -0.04 3.06 3.02 1o9aA15 TYR 22 HB3 0.05 -0.01 0.09 -0.04 2.98 3.07 1o9aA15 TYR 22 HD2 0.06 -0.11 -0.18 -0.04 7.15 6.88 1o9aA15 TYR 22 HE2 0.02 -0.00 -0.21 -0.04 6.85 6.62 1o9aA15 ASP 23 H -0.27 0.41 0.27 -0.55 8.40 8.26 1o9aA15 ASP 23 HA 0.08 0.11 0.51 -0.75 4.63 4.57 1o9aA15 ASP 23 HB2 -0.69 0.03 0.07 -0.04 2.71 2.08 1o9aA15 ASP 23 HB3 -0.36 0.37 0.25 -0.04 2.70 2.92 1o9aA15 ASN 24 H 0.03 0.15 0.12 -0.55 8.53 8.29 1o9aA15 ASN 24 HA -0.17 0.13 0.32 -0.75 4.76 4.28 1o9aA15 ASN 24 HB2 0.10 -0.04 0.15 -0.04 2.88 3.05 1o9aA15 ASN 24 HB3 0.03 0.02 0.12 -0.04 2.79 2.92 1o9aA15 ASN 24 HD21 0.10 -0.02 0.05 -0.04 7.03 7.13 1o9aA15 ASN 24 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 1o9aA15 GLY 25 H -0.28 -0.05 -1.42 -0.55 8.43 6.14 1o9aA15 GLY 25 HA2 -0.05 -0.03 0.21 -0.51 4.01 3.64 1o9aA15 GLY 25 HA3 0.00 0.17 0.69 -0.51 4.01 4.37 1o9aA15 LYS 26 H -0.20 0.05 0.08 -0.55 8.42 7.79 1o9aA15 LYS 26 HA -0.33 0.24 0.95 -0.75 4.32 4.44 1o9aA15 LYS 26 HB2 -0.26 -0.00 -0.07 -0.04 1.87 1.50 1o9aA15 LYS 26 HB3 -0.69 -0.01 -0.05 -0.04 1.79 1.01 1o9aA15 LYS 26 HG2 -0.81 0.05 -0.03 -0.04 1.46 0.63 1o9aA15 LYS 26 HG3 -0.79 -0.11 0.17 -0.04 1.46 0.69 1o9aA15 LYS 26 HD2 -0.30 0.01 0.03 -0.04 1.69 1.39 1o9aA15 LYS 26 HD3 -0.22 0.00 -0.03 -0.04 1.68 1.39 1o9aA15 LYS 26 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.82 1o9aA15 LYS 26 HE3 -0.23 0.01 -0.01 -0.04 2.99 2.72 1o9aA15 HIS 27 H -1.10 0.19 0.16 -0.55 8.41 7.12 1o9aA15 HIS 27 HA -0.17 0.03 1.00 -0.75 4.63 4.73 1o9aA15 HIS 27 HB2 -0.08 0.05 -0.07 -0.04 3.26 3.13 1o9aA15 HIS 27 HB3 0.10 -0.00 0.03 -0.04 3.20 3.28 1o9aA15 HIS 27 HD2 -0.04 0.05 -0.01 -0.04 6.97 6.93 1o9aA15 HIS 27 HE1 -0.10 0.01 0.03 -0.04 7.75 7.65 1o9aA15 TYR 28 H -0.13 0.47 0.32 -0.55 8.29 8.40 1o9aA15 TYR 28 HA -0.13 0.18 0.92 -0.75 4.56 4.77 1o9aA15 TYR 28 HB2 -0.74 0.03 -0.03 -0.04 3.06 2.27 1o9aA15 TYR 28 HB3 -0.24 -0.03 0.04 -0.04 2.98 2.71 1o9aA15 TYR 28 HD2 -0.80 0.01 -0.06 -0.04 7.15 6.25 1o9aA15 TYR 28 HE2 -0.56 -0.02 -0.06 -0.04 6.85 6.16 1o9aA15 GLN 29 H 0.12 0.12 0.12 -0.55 8.47 8.29 1o9aA15 GLN 29 HA 0.06 0.08 0.47 -0.75 4.36 4.21 1o9aA15 GLN 29 HB2 0.09 0.02 0.03 -0.04 2.15 2.25 1o9aA15 GLN 29 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 1o9aA15 GLN 29 HG2 0.06 -0.06 0.06 -0.04 2.40 2.42 1o9aA15 GLN 29 HG3 0.05 0.05 0.04 -0.04 2.39 2.49 1o9aA15 GLN 29 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 1o9aA15 GLN 29 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 1o9aA15 ILE 30 H 0.07 0.13 0.11 -0.55 8.25 8.00 1o9aA15 ILE 30 HA 0.13 -0.04 0.26 -0.75 4.18 3.78 1o9aA15 ILE 30 HB 0.05 0.03 0.01 -0.04 1.89 1.94 1o9aA15 ILE 30 HG12 0.07 -0.02 -0.02 -0.04 1.49 1.48 1o9aA15 ILE 30 HG13 0.06 -0.12 0.06 -0.04 1.21 1.17 1o9aA15 ILE 30 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.78 1o9aA15 ILE 30 HD13 0.03 0.01 -0.02 -0.04 0.88 0.87 1o9aA15 ASN 31 H 0.15 0.09 -0.17 -0.55 8.53 8.06 1o9aA15 ASN 31 HA 0.06 0.29 0.47 -0.75 4.76 4.83 1o9aA15 ASN 31 HB2 0.03 0.21 -0.10 -0.04 2.88 2.98 1o9aA15 ASN 31 HB3 0.01 -0.04 0.19 -0.04 2.79 2.91 1o9aA15 ASN 31 HD21 0.00 0.00 -0.23 -0.04 7.03 6.76 1o9aA15 ASN 31 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.61 1o9aA15 GLN 32 H 0.21 0.18 -0.66 -0.55 8.47 7.65 1o9aA15 GLN 32 HA 0.13 0.10 0.38 -0.75 4.36 4.22 1o9aA15 GLN 32 HB2 0.19 0.34 -0.04 -0.04 2.15 2.60 1o9aA15 GLN 32 HB3 0.27 0.01 -0.07 -0.04 2.02 2.19 1o9aA15 GLN 32 HG2 0.13 0.02 0.11 -0.04 2.40 2.62 1o9aA15 GLN 32 HG3 0.11 -0.01 -0.01 -0.04 2.39 2.44 1o9aA15 GLN 32 HE21 0.20 0.16 0.04 -0.04 6.97 7.34 1o9aA15 GLN 32 HE22 0.38 0.00 0.05 -0.04 7.69 8.08 1o9aA15 GLN 33 H 0.18 0.14 0.19 -0.55 8.47 8.43 1o9aA15 GLN 33 HA -0.05 0.41 1.00 -0.75 4.36 4.97 1o9aA15 GLN 33 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.04 1o9aA15 GLN 33 HB3 -0.09 0.06 0.04 -0.04 2.02 1.99 1o9aA15 GLN 33 HG2 -0.01 0.10 -0.18 -0.04 2.40 2.27 1o9aA15 GLN 33 HG3 0.06 -0.14 -0.20 -0.04 2.39 2.06 1o9aA15 GLN 33 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 1o9aA15 GLN 33 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.57 1o9aA15 TRP 34 H -0.49 0.59 0.26 -0.55 7.97 7.78 1o9aA15 TRP 34 HA -0.18 0.07 0.52 -0.75 4.62 4.28 1o9aA15 TRP 34 HB2 -0.41 -0.02 0.10 -0.04 3.23 2.86 1o9aA15 TRP 34 HB3 -0.87 0.09 -0.18 -0.04 3.23 2.23 1o9aA15 TRP 34 HD1 -0.27 0.22 -0.20 -0.04 7.22 6.94 1o9aA15 TRP 34 HE1 -0.47 -0.05 -0.15 -0.04 10.20 9.48 1o9aA15 TRP 34 HE3 -0.40 -0.15 -0.72 -0.04 7.59 6.28 1o9aA15 TRP 34 HZ2 -0.88 -0.06 -0.20 -0.04 7.44 6.26 1o9aA15 TRP 34 HZ3 -0.04 0.05 -0.44 -0.04 7.13 6.66 1o9aA15 TRP 34 HH2 0.08 -0.03 -0.45 -0.04 7.19 6.75 1o9aA15 GLU 35 H 0.10 0.12 0.16 -0.55 8.60 8.43 1o9aA15 GLU 35 HA -0.12 0.19 0.71 -0.75 4.29 4.31 1o9aA15 GLU 35 HB2 0.05 -0.01 0.07 -0.04 2.09 2.15 1o9aA15 GLU 35 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1o9aA15 GLU 35 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.23 1o9aA15 GLU 35 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1o9aA15 ARG 36 H -0.08 0.48 0.23 -0.55 8.46 8.54 1o9aA15 ARG 36 HA 0.06 0.04 0.66 -0.75 4.34 4.34 1o9aA15 ARG 36 HB2 -0.10 0.02 -0.33 -0.04 1.90 1.45 1o9aA15 ARG 36 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.70 1o9aA15 ARG 36 HG2 0.09 -0.01 0.08 -0.04 1.67 1.79 1o9aA15 ARG 36 HG3 0.14 -0.05 -0.03 -0.04 1.67 1.70 1o9aA15 ARG 36 HD2 0.16 -0.04 -0.09 -0.04 3.22 3.21 1o9aA15 ARG 36 HD3 0.08 -0.01 -0.24 -0.04 3.22 3.01 1o9aA15 THR 37 H 0.05 0.14 0.12 -0.55 8.28 8.04 1o9aA15 THR 37 HA 0.05 0.29 0.86 -0.75 4.39 4.83 1o9aA15 THR 37 HB 0.04 0.00 -0.05 -0.04 4.32 4.27 1o9aA15 THR 37 HG23 0.01 -0.02 -0.42 -0.04 1.22 0.75 1o9aA15 TYR 38 H 0.09 0.63 0.29 -0.55 8.29 8.74 1o9aA15 TYR 38 HA 0.02 0.16 0.88 -0.75 4.56 4.86 1o9aA15 TYR 38 HB2 0.01 0.08 -0.05 -0.04 3.06 3.06 1o9aA15 TYR 38 HB3 -0.00 0.02 0.12 -0.04 2.98 3.07 1o9aA15 TYR 38 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.10 1o9aA15 TYR 38 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1o9aA15 LEU 39 H 0.05 0.24 0.02 -0.55 8.37 8.13 1o9aA15 LEU 39 HA -0.09 0.06 0.39 -0.75 4.35 3.96 1o9aA15 LEU 39 HB2 -0.95 0.13 -0.33 -0.04 1.64 0.44 1o9aA15 LEU 39 HB3 -0.31 0.03 0.06 -0.04 1.64 1.38 1o9aA15 LEU 39 HG -0.12 0.01 0.06 -0.04 1.64 1.55 1o9aA15 LEU 39 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1o9aA15 LEU 39 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.58 1o9aA15 GLY 40 H -0.15 0.22 -0.65 -0.55 8.43 7.30 1o9aA15 GLY 40 HA2 -0.07 0.10 0.37 -0.51 4.01 3.90 1o9aA15 GLY 40 HA3 -0.04 0.05 0.25 -0.51 4.01 3.75 1o9aA15 ASN 41 H -0.08 0.05 0.14 -0.55 8.53 8.09 1o9aA15 ASN 41 HA -0.02 0.24 1.00 -0.75 4.76 5.23 1o9aA15 ASN 41 HB2 0.01 0.02 -0.09 -0.04 2.88 2.78 1o9aA15 ASN 41 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 1o9aA15 ASN 41 HD21 -0.23 0.07 0.06 -0.04 7.03 6.89 1o9aA15 ASN 41 HD22 -0.09 0.01 -0.12 -0.04 7.74 7.50 1o9aA15 ALA 42 H -0.00 0.23 0.14 -0.55 8.40 8.22 1o9aA15 ALA 42 HA 0.01 0.10 0.73 -0.75 4.34 4.43 1o9aA15 ALA 42 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 1o9aA15 LEU 43 H -0.00 0.69 0.28 -0.55 8.37 8.79 1o9aA15 LEU 43 HA -0.04 0.08 0.82 -0.75 4.35 4.46 1o9aA15 LEU 43 HB2 -0.04 0.00 -0.23 -0.04 1.64 1.33 1o9aA15 LEU 43 HB3 -0.03 -0.12 -0.92 -0.04 1.64 0.53 1o9aA15 LEU 43 HG 0.04 -0.09 -0.49 -0.04 1.64 1.06 1o9aA15 LEU 43 HD13 0.11 0.03 0.07 -0.04 0.93 1.09 1o9aA15 LEU 43 HD23 0.08 -0.01 -0.21 -0.04 0.89 0.71 1o9aA15 VAL 44 H -0.09 0.69 0.11 -0.55 8.24 8.40 1o9aA15 VAL 44 HA -0.23 0.12 0.75 -0.75 4.13 4.02 1o9aA15 VAL 44 HB -0.11 0.08 0.21 -0.04 2.12 2.27 1o9aA15 VAL 44 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1o9aA15 VAL 44 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.81 1o9aA15 CYS 45 H -0.64 0.46 0.35 -0.55 8.50 8.12 1o9aA15 CYS 45 HA -0.41 0.26 0.76 -0.75 4.58 4.44 1o9aA15 CYS 45 HB2 -1.10 0.03 -0.01 -0.04 2.97 1.84 1o9aA15 CYS 45 HB3 -1.93 -0.03 -0.22 -0.04 2.97 0.76 1o9aA15 THR 46 H -0.28 0.64 0.36 -0.55 8.28 8.46 1o9aA15 THR 46 HA -0.23 0.33 0.96 -0.75 4.39 4.70 1o9aA15 THR 46 HB 0.24 -0.10 0.03 -0.04 4.32 4.44 1o9aA15 THR 46 HG23 0.03 0.05 0.04 -0.04 1.22 1.29 1o9aA15 CYS 47 H 0.28 0.51 0.10 -0.55 8.50 8.85 1o9aA15 CYS 47 HA 0.71 0.10 0.77 -0.75 4.58 5.40 1o9aA15 CYS 47 HB2 0.55 0.17 0.06 -0.04 2.97 3.71 1o9aA15 CYS 47 HB3 0.28 -0.39 0.13 -0.04 2.97 2.94 1o9aA15 TYR 48 H 0.47 0.05 0.13 -0.55 8.29 8.38 1o9aA15 TYR 48 HA 0.09 0.20 0.95 -0.75 4.56 5.05 1o9aA15 TYR 48 HB2 0.11 0.39 -0.02 -0.04 3.06 3.49 1o9aA15 TYR 48 HB3 0.06 -0.03 -0.10 -0.04 2.98 2.86 1o9aA15 TYR 48 HD2 0.08 -0.14 -0.46 -0.04 7.15 6.59 1o9aA15 TYR 48 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.70 1o9aA15 GLY 49 H 0.28 -0.05 0.03 -0.55 8.43 8.14 1o9aA15 GLY 49 HA2 0.12 0.05 0.56 -0.51 4.01 4.24 1o9aA15 GLY 49 HA3 0.15 0.06 -0.16 -0.51 4.01 3.54 1o9aA15 GLY 50 H 0.12 0.23 0.39 -0.55 8.43 8.63 1o9aA15 GLY 50 HA2 0.07 0.21 1.06 -0.51 4.01 4.83 1o9aA15 GLY 50 HA3 0.07 0.06 0.45 -0.51 4.01 4.08 1o9aA15 SER 51 H 0.04 0.24 0.20 -0.55 8.46 8.40 1o9aA15 SER 51 HA 0.01 0.11 0.50 -0.75 4.49 4.36 1o9aA15 SER 51 HB2 0.02 0.04 0.09 -0.04 3.95 4.05 1o9aA15 SER 51 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 1o9aA15 ARG 52 H 0.06 0.04 -0.75 -0.55 8.46 7.25 1o9aA15 ARG 52 HA -0.02 0.10 0.40 -0.75 4.34 4.07 1o9aA15 ARG 52 HB2 0.15 0.02 -0.17 -0.04 1.90 1.85 1o9aA15 ARG 52 HB3 0.17 0.07 -0.11 -0.04 1.80 1.88 1o9aA15 ARG 52 HG2 0.14 0.00 -0.01 -0.04 1.67 1.77 1o9aA15 ARG 52 HG3 0.07 -0.04 -0.06 -0.04 1.67 1.60 1o9aA15 ARG 52 HD2 0.10 -0.00 -0.03 -0.04 3.22 3.24 1o9aA15 ARG 52 HD3 0.23 0.06 -0.06 -0.04 3.22 3.40 1o9aA15 GLY 53 H -0.01 0.19 -0.48 -0.55 8.43 7.58 1o9aA15 GLY 53 HA2 -0.32 0.10 0.28 -0.51 4.01 3.56 1o9aA15 GLY 53 HA3 -0.12 0.00 0.26 -0.51 4.01 3.64 1o9aA15 PHE 54 H -1.03 0.12 0.15 -0.55 8.34 7.03 1o9aA15 PHE 54 HA -0.02 0.21 0.98 -0.75 4.62 5.03 1o9aA15 PHE 54 HB2 0.12 0.05 -0.09 -0.04 3.15 3.20 1o9aA15 PHE 54 HB3 0.54 -0.07 -0.02 -0.04 3.06 3.46 1o9aA15 PHE 54 HD2 0.13 -0.01 -0.20 -0.04 7.28 7.16 1o9aA15 PHE 54 HE2 0.04 0.07 -0.03 -0.04 7.38 7.41 1o9aA15 PHE 54 HZ 0.03 -0.09 0.07 -0.04 7.32 7.29 1o9aA15 ASN 55 H 0.01 0.32 0.19 -0.55 8.53 8.50 1o9aA15 ASN 55 HA -0.12 0.15 0.87 -0.75 4.76 4.91 1o9aA15 ASN 55 HB2 -0.15 0.05 0.00 -0.04 2.88 2.74 1o9aA15 ASN 55 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 1o9aA15 ASN 55 HD21 -0.04 -0.00 -0.05 -0.04 7.03 6.89 1o9aA15 ASN 55 HD22 -0.02 -0.01 -0.18 -0.04 7.74 7.49 1o9aA15 CYS 56 H -0.07 0.20 0.14 -0.55 8.50 8.22 1o9aA15 CYS 56 HA -0.15 0.21 0.74 -0.75 4.58 4.62 1o9aA15 CYS 56 HB2 -0.04 -0.00 0.02 -0.04 2.97 2.91 1o9aA15 CYS 56 HB3 -0.05 -0.01 -0.19 -0.04 2.97 2.68 1o9aA15 GLU 57 H -0.11 0.42 -0.08 -0.55 8.60 8.29 1o9aA15 GLU 57 HA -0.02 0.10 0.84 -0.75 4.29 4.45 1o9aA15 GLU 57 HB2 -0.05 0.08 0.07 -0.04 2.09 2.15 1o9aA15 GLU 57 HB3 -0.02 0.01 0.04 -0.04 1.99 1.97 1o9aA15 GLU 57 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.17 1o9aA15 GLU 57 HG3 -0.04 -0.08 -0.60 -0.04 2.34 1.58 1o9aA15 SER 58 H -0.00 0.11 0.10 -0.55 8.46 8.12 1o9aA15 SER 58 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 1o9aA15 SER 58 HB2 0.00 0.01 0.09 -0.04 3.95 4.02 1o9aA15 SER 58 HB3 0.01 -0.04 0.14 -0.04 3.93 3.99 1o9aA15 LYS 59 H -0.02 0.31 0.38 -0.55 8.42 8.55 1o9aA15 LYS 59 HA -0.03 0.14 0.84 -0.75 4.32 4.51 1o9aA15 LYS 59 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 1o9aA15 LYS 59 HB3 -0.04 -0.13 0.06 -0.04 1.79 1.64 1o9aA15 LYS 59 HG2 -0.01 -0.02 0.25 -0.04 1.46 1.64 1o9aA15 LYS 59 HG3 -0.01 0.27 -0.08 -0.04 1.46 1.60 1o9aA15 LYS 59 HD2 -0.02 -0.11 -0.13 -0.04 1.69 1.38 1o9aA15 LYS 59 HD3 -0.01 -0.13 0.06 -0.04 1.68 1.56 1o9aA15 LYS 59 HE2 -0.00 0.15 -0.01 -0.04 2.99 3.08 1o9aA15 LYS 59 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1o9aA15 PRO 60 HA 0.00 0.01 0.38 -0.51 4.44 4.31 1o9aA15 PRO 60 HB2 0.01 0.02 -0.08 -0.04 2.28 2.18 1o9aA15 PRO 60 HB3 0.00 -0.32 0.23 -0.04 2.02 1.89 1o9aA15 PRO 60 HG2 0.00 0.10 -0.02 -0.04 2.03 2.08 1o9aA15 PRO 60 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 1o9aA15 PRO 60 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 1o9aA15 PRO 60 HD3 -0.02 0.14 0.24 -0.04 3.65 3.97 1o9aA15 GLU 61 H 0.01 -0.07 0.11 -0.55 8.60 8.10 1o9aA15 GLU 61 HA 0.00 0.15 0.34 -0.75 4.29 4.03 1o9aA15 GLU 61 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1o9aA15 GLU 61 HB3 0.01 -0.28 0.23 -0.04 1.99 1.91 1o9aA15 GLU 61 HG2 0.00 0.16 0.09 -0.04 2.34 2.55 1o9aA15 GLU 61 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 1o9aA15 ALA 62 H 0.01 -0.26 0.23 -0.55 8.40 7.83 1o9aA15 ALA 62 HA 0.01 0.19 0.55 -0.75 4.34 4.34 1o9aA15 ALA 62 HB3 0.01 0.04 -0.07 -0.04 1.41 1.36 1o9aA15 GLU 63 H 0.01 -0.22 0.25 -0.55 8.60 8.09 1o9aA15 GLU 63 HA 0.01 0.26 0.84 -0.75 4.29 4.65 1o9aA15 GLU 63 HB2 0.01 -0.08 0.17 -0.04 2.09 2.14 1o9aA15 GLU 63 HB3 0.00 0.04 -0.02 -0.04 1.99 1.98 1o9aA15 GLU 63 HG2 0.01 0.05 -0.07 -0.04 2.34 2.29 1o9aA15 GLU 63 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1o9aA15 GLU 64 H 0.01 -0.17 0.15 -0.55 8.60 8.05 1o9aA15 GLU 64 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1o9aA15 GLU 64 HB2 0.01 -0.12 0.18 -0.04 2.09 2.12 1o9aA15 GLU 64 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 1o9aA15 GLU 64 HG2 0.01 0.08 0.10 -0.04 2.34 2.50 1o9aA15 GLU 64 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 1o9aA15 THR 65 H 0.02 0.16 0.21 -0.55 8.28 8.12 1o9aA15 THR 65 HA 0.04 -0.08 0.96 -0.75 4.39 4.55 1o9aA15 THR 65 HB 0.02 -0.00 0.10 -0.04 4.32 4.39 1o9aA15 THR 65 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1o9aA15 CYS 66 H 0.05 0.83 0.28 -0.55 8.50 9.12 1o9aA15 CYS 66 HA 0.08 0.08 0.72 -0.75 4.58 4.71 1o9aA15 CYS 66 HB2 0.12 0.02 -0.13 -0.04 2.97 2.94 1o9aA15 CYS 66 HB3 0.08 0.03 -0.01 -0.04 2.97 3.03 1o9aA15 PHE 67 H 0.17 0.17 0.13 -0.55 8.34 8.26 1o9aA15 PHE 67 HA -0.17 0.21 1.04 -0.75 4.62 4.94 1o9aA15 PHE 67 HB2 -0.07 0.00 -0.06 -0.04 3.15 2.98 1o9aA15 PHE 67 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 1o9aA15 PHE 67 HD2 -0.07 -0.05 -0.34 -0.04 7.28 6.78 1o9aA15 PHE 67 HE2 -0.03 0.03 -0.31 -0.04 7.38 7.02 1o9aA15 PHE 67 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 1o9aA15 ASP 68 H -0.96 0.63 0.28 -0.55 8.40 7.81 1o9aA15 ASP 68 HA -0.13 0.19 0.95 -0.75 4.63 4.88 1o9aA15 ASP 68 HB2 0.14 0.10 -0.06 -0.04 2.71 2.84 1o9aA15 ASP 68 HB3 -0.09 -0.03 0.14 -0.04 2.70 2.69 1o9aA15 LYS 69 H 0.09 0.27 0.12 -0.55 8.42 8.34 1o9aA15 LYS 69 HA 0.05 0.18 0.72 -0.75 4.32 4.51 1o9aA15 LYS 69 HB2 0.13 0.06 0.11 -0.04 1.87 2.13 1o9aA15 LYS 69 HB3 0.35 0.05 0.08 -0.04 1.79 2.23 1o9aA15 LYS 69 HG2 0.22 0.05 0.00 -0.04 1.46 1.69 1o9aA15 LYS 69 HG3 0.29 -0.03 -0.02 -0.04 1.46 1.66 1o9aA15 LYS 69 HD2 0.38 -0.03 -0.01 -0.04 1.69 1.98 1o9aA15 LYS 69 HD3 0.19 0.04 0.00 -0.04 1.68 1.87 1o9aA15 LYS 69 HE2 0.12 -0.07 0.15 -0.04 2.99 3.15 1o9aA15 LYS 69 HE3 0.20 0.02 0.03 -0.04 2.99 3.20 1o9aA15 TYR 70 H 0.19 -0.02 -0.41 -0.55 8.29 7.50 1o9aA15 TYR 70 HA -0.01 0.22 0.69 -0.75 4.56 4.70 1o9aA15 TYR 70 HB2 -0.02 -0.06 0.03 -0.04 3.06 2.97 1o9aA15 TYR 70 HB3 -0.01 0.11 -0.00 -0.04 2.98 3.04 1o9aA15 TYR 70 HD2 -0.04 -0.11 -0.06 -0.04 7.15 6.91 1o9aA15 TYR 70 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 1o9aA15 THR 71 H 0.02 -0.08 -0.07 -0.55 8.28 7.61 1o9aA15 THR 71 HA 0.04 0.28 0.83 -0.75 4.39 4.79 1o9aA15 THR 71 HB 0.04 0.05 0.04 -0.04 4.32 4.40 1o9aA15 THR 71 HG23 0.09 0.05 -0.08 -0.04 1.22 1.24 1o9aA15 GLY 72 H -0.11 -0.09 -0.04 -0.55 8.43 7.65 1o9aA15 GLY 72 HA2 0.08 0.10 0.42 -0.51 4.01 4.11 1o9aA15 GLY 72 HA3 0.11 0.04 0.34 -0.51 4.01 3.99 1o9aA15 ASN 73 H -0.35 0.01 -0.04 -0.55 8.53 7.61 1o9aA15 ASN 73 HA -0.12 0.24 0.94 -0.75 4.76 5.06 1o9aA15 ASN 73 HB2 -0.29 -0.06 -0.09 -0.04 2.88 2.40 1o9aA15 ASN 73 HB3 -0.21 0.05 0.04 -0.04 2.79 2.63 1o9aA15 ASN 73 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.95 1o9aA15 ASN 73 HD22 0.03 0.05 -0.06 -0.04 7.74 7.71 1o9aA15 THR 74 H -0.28 0.21 0.16 -0.55 8.28 7.82 1o9aA15 THR 74 HA -0.53 0.15 1.05 -0.75 4.39 4.31 1o9aA15 THR 74 HB -0.10 0.01 -0.01 -0.04 4.32 4.19 1o9aA15 THR 74 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1o9aA15 TYR 75 H -0.32 0.72 0.35 -0.55 8.29 8.48 1o9aA15 TYR 75 HA -0.07 0.20 0.87 -0.75 4.56 4.80 1o9aA15 TYR 75 HB2 -0.17 -0.00 -0.16 -0.04 3.06 2.69 1o9aA15 TYR 75 HB3 -0.11 0.04 -0.07 -0.04 2.98 2.80 1o9aA15 TYR 75 HD2 -0.34 0.08 -0.19 -0.04 7.15 6.66 1o9aA15 TYR 75 HE2 -0.41 -0.05 -0.18 -0.04 6.85 6.17 1o9aA15 ARG 76 H 0.11 0.18 0.09 -0.55 8.46 8.29 1o9aA15 ARG 76 HA 0.04 0.13 0.87 -0.75 4.34 4.63 1o9aA15 ARG 76 HB2 0.04 0.01 0.04 -0.04 1.90 1.94 1o9aA15 ARG 76 HB3 0.05 -0.03 -0.09 -0.04 1.80 1.68 1o9aA15 ARG 76 HG2 0.02 0.03 -0.05 -0.04 1.67 1.64 1o9aA15 ARG 76 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 1o9aA15 ARG 76 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.03 1o9aA15 ARG 76 HD3 0.02 0.26 -0.32 -0.04 3.22 3.13 1o9aA15 VAL 77 H 0.04 0.53 0.16 -0.55 8.24 8.42 1o9aA15 VAL 77 HA 0.05 0.11 0.05 -0.75 4.13 3.59 1o9aA15 VAL 77 HB 0.03 0.19 -0.17 -0.04 2.12 2.12 1o9aA15 VAL 77 HG13 0.02 -0.03 -0.48 -0.04 0.97 0.43 1o9aA15 VAL 77 HG23 0.03 -0.06 -0.08 -0.04 0.95 0.80 1o9aA15 GLY 78 H 0.04 -0.04 -0.96 -0.55 8.43 6.92 1o9aA15 GLY 78 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1o9aA15 GLY 78 HA3 0.03 0.26 0.92 -0.51 4.01 4.71 1o9aA15 ASP 79 H 0.07 0.45 -0.04 -0.55 8.40 8.33 1o9aA15 ASP 79 HA 0.06 0.13 0.84 -0.75 4.63 4.90 1o9aA15 ASP 79 HB2 0.07 0.03 0.04 -0.04 2.71 2.81 1o9aA15 ASP 79 HB3 0.11 -0.04 0.11 -0.04 2.70 2.84 1o9aA15 THR 80 H 0.08 0.15 0.22 -0.55 8.28 8.18 1o9aA15 THR 80 HA 0.04 0.11 1.09 -0.75 4.39 4.87 1o9aA15 THR 80 HB -0.04 0.16 0.11 -0.04 4.32 4.51 1o9aA15 THR 80 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1o9aA15 TYR 81 H -0.27 0.90 0.23 -0.55 8.29 8.60 1o9aA15 TYR 81 HA -0.06 0.03 0.57 -0.75 4.56 4.35 1o9aA15 TYR 81 HB2 -0.19 -0.01 -0.13 -0.04 3.06 2.68 1o9aA15 TYR 81 HB3 -0.26 0.09 -0.20 -0.04 2.98 2.57 1o9aA15 TYR 81 HD2 -0.39 -0.04 -0.39 -0.04 7.15 6.29 1o9aA15 TYR 81 HE2 -0.32 -0.03 -0.29 -0.04 6.85 6.18 1o9aA15 GLU 82 H 0.05 0.16 0.09 -0.55 8.60 8.35 1o9aA15 GLU 82 HA -0.06 0.33 1.13 -0.75 4.29 4.93 1o9aA15 GLU 82 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.02 1o9aA15 GLU 82 HB3 -0.02 0.00 -0.01 -0.04 1.99 1.92 1o9aA15 GLU 82 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1o9aA15 GLU 82 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 1o9aA15 ARG 83 H 0.04 0.59 0.31 -0.55 8.46 8.84 1o9aA15 ARG 83 HA 0.08 0.19 0.84 -0.75 4.34 4.71 1o9aA15 ARG 83 HB2 0.07 -0.06 -0.02 -0.04 1.90 1.85 1o9aA15 ARG 83 HB3 0.11 0.07 0.02 -0.04 1.80 1.96 1o9aA15 ARG 83 HG2 0.16 -0.11 -0.80 -0.04 1.67 0.88 1o9aA15 ARG 83 HG3 0.20 -0.09 -0.19 -0.04 1.67 1.55 1o9aA15 ARG 83 HD2 0.12 -0.04 -0.04 -0.04 3.22 3.22 1o9aA15 ARG 83 HD3 0.10 0.20 0.07 -0.04 3.22 3.56 1o9aA15 PRO 84 HA 0.16 0.04 0.70 -0.51 4.44 4.82 1o9aA15 PRO 84 HB2 0.09 -0.01 -0.01 -0.04 2.28 2.31 1o9aA15 PRO 84 HB3 0.07 0.04 0.09 -0.04 2.02 2.19 1o9aA15 PRO 84 HG2 0.09 0.01 0.06 -0.04 2.03 2.15 1o9aA15 PRO 84 HG3 0.06 0.05 0.06 -0.04 2.03 2.17 1o9aA15 PRO 84 HD2 0.09 0.09 0.23 -0.04 3.68 4.05 1o9aA15 PRO 84 HD3 0.07 0.16 0.16 -0.04 3.65 4.01 1o9aA15 LYS 85 H 0.24 0.66 0.01 -0.55 8.42 8.78 1o9aA15 LYS 85 HA 0.18 0.03 0.47 -0.75 4.32 4.24 1o9aA15 LYS 85 HB2 0.11 0.22 -0.15 -0.04 1.87 2.02 1o9aA15 LYS 85 HB3 0.28 -0.05 -0.14 -0.04 1.79 1.83 1o9aA15 LYS 85 HG2 0.17 -0.03 -0.14 -0.04 1.46 1.42 1o9aA15 LYS 85 HG3 0.20 0.02 0.00 -0.04 1.46 1.64 1o9aA15 LYS 85 HD2 -0.81 -0.01 -0.11 -0.04 1.69 0.71 1o9aA15 LYS 85 HD3 0.04 -0.00 -0.17 -0.04 1.68 1.51 1o9aA15 LYS 85 HE2 -0.15 0.01 -0.05 -0.04 2.99 2.75 1o9aA15 LYS 85 HE3 0.14 0.00 -0.04 -0.04 2.99 3.05 1o9aA15 ASP 86 H 0.13 0.19 0.12 -0.55 8.40 8.30 1o9aA15 ASP 86 HA 0.10 0.07 0.35 -0.75 4.63 4.39 1o9aA15 ASP 86 HB2 0.20 -0.03 -0.23 -0.04 2.71 2.61 1o9aA15 ASP 86 HB3 0.21 0.09 0.27 -0.04 2.70 3.23 1o9aA15 SER 87 H 0.08 0.07 -0.07 -0.55 8.46 8.00 1o9aA15 SER 87 HA 0.05 0.02 0.29 -0.75 4.49 4.08 1o9aA15 SER 87 HB2 0.04 -0.08 -0.26 -0.04 3.95 3.60 1o9aA15 SER 87 HB3 0.03 0.17 0.13 -0.04 3.93 4.22 1o9aA15 MET 88 H 0.11 0.14 -1.18 -0.55 8.47 7.00 1o9aA15 MET 88 HA -0.03 0.22 0.86 -0.75 4.52 4.82 1o9aA15 MET 88 HB2 -0.24 -0.11 0.08 -0.04 2.15 1.83 1o9aA15 MET 88 HB3 -0.13 -0.01 0.10 -0.04 2.03 1.94 1o9aA15 MET 88 HG2 0.01 -0.01 0.01 -0.04 2.63 2.59 1o9aA15 MET 88 HG3 0.12 0.12 -0.05 -0.04 2.56 2.72 1o9aA15 MET 88 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 1o9aA15 ILE 89 H -0.20 0.18 0.09 -0.55 8.25 7.77 1o9aA15 ILE 89 HA 0.13 0.06 0.77 -0.75 4.18 4.39 1o9aA15 ILE 89 HB 0.03 0.05 -0.10 -0.04 1.89 1.83 1o9aA15 ILE 89 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.31 1o9aA15 ILE 89 HG13 -0.07 -0.05 -0.47 -0.04 1.21 0.58 1o9aA15 ILE 89 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.61 1o9aA15 ILE 89 HD13 0.03 -0.01 -0.45 -0.04 0.88 0.41 1o9aA15 TRP 90 H 0.34 0.67 0.20 -0.55 7.97 8.63 1o9aA15 TRP 90 HA -0.08 0.08 1.01 -0.75 4.62 4.88 1o9aA15 TRP 90 HB2 -0.13 0.06 0.13 -0.04 3.23 3.25 1o9aA15 TRP 90 HB3 -0.14 0.06 -0.08 -0.04 3.23 3.03 1o9aA15 TRP 90 HD1 -0.03 0.02 -0.16 -0.04 7.22 7.02 1o9aA15 TRP 90 HE1 -0.00 0.16 -0.13 -0.04 10.20 10.19 1o9aA15 TRP 90 HE3 -0.09 -0.04 -0.93 -0.04 7.59 6.50 1o9aA15 TRP 90 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 1o9aA15 TRP 90 HZ3 -0.05 0.09 0.03 -0.04 7.13 7.16 1o9aA15 TRP 90 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1o9aA15 ASP 91 H -0.00 0.36 0.12 -0.55 8.40 8.33 1o9aA15 ASP 91 HA -0.06 0.06 0.62 -0.75 4.63 4.50 1o9aA15 ASP 91 HB2 -0.05 0.00 0.03 -0.04 2.71 2.65 1o9aA15 ASP 91 HB3 -0.06 0.01 0.10 -0.04 2.70 2.70 1o9aA15 CYS 92 H -0.08 -0.02 -0.95 -0.55 8.50 6.91 1o9aA15 CYS 92 HA -0.25 -0.20 0.46 -0.75 4.58 3.84 1o9aA15 CYS 92 HB2 -0.85 0.19 0.08 -0.04 2.97 2.34 1o9aA15 CYS 92 HB3 -1.78 -0.04 -0.15 -0.04 2.97 0.96 1o9aA15 THR 93 H -0.23 0.59 0.45 -0.55 8.28 8.54 1o9aA15 THR 93 HA -0.15 0.08 1.10 -0.75 4.39 4.67 1o9aA15 THR 93 HB -0.04 -0.03 -0.06 -0.04 4.32 4.14 1o9aA15 THR 93 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.14 1o9aA15 CYS 94 H 0.07 0.56 0.33 -0.55 8.50 8.91 1o9aA15 CYS 94 HA 0.11 -0.06 0.85 -0.75 4.58 4.73 1o9aA15 CYS 94 HB2 0.19 0.19 0.05 -0.04 2.97 3.36 1o9aA15 CYS 94 HB3 0.11 0.04 -0.21 -0.04 2.97 2.86 1o9aA15 ILE 95 H 0.04 0.05 0.39 -0.55 8.25 8.18 1o9aA15 ILE 95 HA 0.02 0.30 0.92 -0.75 4.18 4.66 1o9aA15 ILE 95 HB 0.01 0.10 0.02 -0.04 1.89 1.98 1o9aA15 ILE 95 HG12 0.01 -0.26 0.10 -0.04 1.49 1.29 1o9aA15 ILE 95 HG13 0.00 -0.00 -0.14 -0.04 1.21 1.03 1o9aA15 ILE 95 HG23 0.00 -0.10 0.08 -0.04 0.93 0.87 1o9aA15 ILE 95 HD13 -0.01 0.08 -0.22 -0.04 0.88 0.69 1o9aA15 GLY 96 H 0.01 0.21 0.15 -0.55 8.43 8.26 1o9aA15 GLY 96 HA2 0.01 -0.04 0.48 -0.51 4.01 3.95 1o9aA15 GLY 96 HA3 0.02 0.12 0.61 -0.51 4.01 4.25 1o9aA15 ALA 97 H 0.03 0.76 0.03 -0.55 8.40 8.68 1o9aA15 ALA 97 HA 0.02 0.00 0.18 -0.75 4.34 3.78 1o9aA15 ALA 97 HB3 0.03 0.07 0.00 -0.04 1.41 1.47 1o9aA15 GLY 98 H 0.02 0.00 -0.61 -0.55 8.43 7.30 1o9aA15 GLY 98 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1o9aA15 GLY 98 HA3 0.01 0.13 0.39 -0.51 4.01 4.03 1o9aA15 ARG 99 H 0.01 -0.08 -0.75 -0.55 8.46 7.08 1o9aA15 ARG 99 HA 0.00 0.09 0.40 -0.75 4.34 4.08 1o9aA15 ARG 99 HB2 0.00 0.02 -0.31 -0.04 1.90 1.57 1o9aA15 ARG 99 HB3 0.00 -0.03 -0.07 -0.04 1.80 1.66 1o9aA15 ARG 99 HG2 0.00 0.01 0.19 -0.04 1.67 1.82 1o9aA15 ARG 99 HG3 0.00 0.02 0.12 -0.04 1.67 1.77 1o9aA15 ARG 99 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1o9aA15 ARG 99 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1o9aA15 GLY 100 H 0.01 -0.18 0.00 -0.55 8.43 7.71 1o9aA15 GLY 100 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 1o9aA15 GLY 100 HA3 0.00 0.21 0.75 -0.51 4.01 4.47 1o9aA15 ARG 101 H 0.01 0.13 -0.20 -0.55 8.46 7.85 1o9aA15 ARG 101 HA 0.01 0.09 0.33 -0.75 4.34 4.02 1o9aA15 ARG 101 HB2 0.00 -0.03 0.21 -0.04 1.90 2.04 1o9aA15 ARG 101 HB3 0.00 0.46 0.02 -0.04 1.80 2.24 1o9aA15 ARG 101 HG2 -0.00 -0.03 -0.34 -0.04 1.67 1.26 1o9aA15 ARG 101 HG3 -0.00 0.08 -0.18 -0.04 1.67 1.53 1o9aA15 ARG 101 HD2 0.00 -0.01 -0.45 -0.04 3.22 2.72 1o9aA15 ARG 101 HD3 0.00 -0.11 -0.45 -0.04 3.22 2.62 1o9aA15 ILE 102 H 0.01 0.27 0.08 -0.55 8.25 8.05 1o9aA15 ILE 102 HA 0.03 -0.02 1.03 -0.75 4.18 4.46 1o9aA15 ILE 102 HB 0.01 0.01 0.15 -0.04 1.89 2.02 1o9aA15 ILE 102 HG12 0.07 0.04 -0.08 -0.04 1.49 1.47 1o9aA15 ILE 102 HG13 0.03 -0.19 -0.41 -0.04 1.21 0.61 1o9aA15 ILE 102 HG23 0.09 0.01 -0.11 -0.04 0.93 0.87 1o9aA15 ILE 102 HD13 0.04 0.02 -0.00 -0.04 0.88 0.89 1o9aA15 SER 103 H -0.00 0.18 0.12 -0.55 8.46 8.21 1o9aA15 SER 103 HA -0.02 0.07 0.66 -0.75 4.49 4.44 1o9aA15 SER 103 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1o9aA15 SER 103 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.83 1o9aA15 CYS 104 H -0.03 0.25 0.16 -0.55 8.50 8.32 1o9aA15 CYS 104 HA -0.08 0.01 1.02 -0.75 4.58 4.78 1o9aA15 CYS 104 HB2 -0.20 0.04 0.12 -0.04 2.97 2.89 1o9aA15 CYS 104 HB3 -0.24 0.01 -0.02 -0.04 2.97 2.68 1o9aA15 THR 105 H 0.08 0.19 -0.00 -0.55 8.28 7.99 1o9aA15 THR 105 HA 0.30 0.18 0.88 -0.75 4.39 4.99 1o9aA15 THR 105 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 1o9aA15 THR 105 HG23 -0.03 -0.04 0.06 -0.04 1.22 1.17 1o9aA15 ILE 106 H -0.21 0.14 0.16 -0.55 8.25 7.80 1o9aA15 ILE 106 HA -0.96 0.08 0.62 -0.75 4.18 3.17 1o9aA15 ILE 106 HB -0.95 0.01 0.15 -0.04 1.89 1.05 1o9aA15 ILE 106 HG12 -4.53 0.01 -0.07 -0.04 1.49 -3.15 1o9aA15 ILE 106 HG13 -1.16 0.04 0.01 -0.04 1.21 0.06 1o9aA15 ILE 106 HG23 -0.40 0.00 -0.15 -0.04 0.93 0.35 1o9aA15 ILE 106 HD13 -0.91 0.05 -0.04 -0.04 0.88 -0.07 1o9aA15 ALA 107 H -0.42 0.45 0.22 -0.55 8.40 8.10 1o9aA15 ALA 107 HA -0.16 0.10 0.46 -0.75 4.34 3.98 1o9aA15 ALA 107 HB3 -0.10 0.00 0.02 -0.04 1.41 1.29 1o9aA15 ASN 108 H -0.20 0.11 0.09 -0.55 8.53 7.98 1o9aA15 ASN 108 HA -0.11 0.08 0.65 -0.75 4.76 4.62 1o9aA15 ASN 108 HB2 -0.18 -0.09 0.19 -0.04 2.88 2.75 1o9aA15 ASN 108 HB3 -0.11 0.02 0.19 -0.04 2.79 2.85 1o9aA15 ASN 108 HD21 -0.06 -0.03 -0.36 -0.04 7.03 6.54 1o9aA15 ASN 108 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.64 1o9aA15 ARG 109 H -0.06 0.19 0.13 -0.55 8.46 8.17 1o9aA15 ARG 109 HA -0.04 0.23 0.63 -0.75 4.34 4.40 1o9aA15 ARG 109 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 1o9aA15 ARG 109 HB3 -0.04 0.04 -0.05 -0.04 1.80 1.71 1o9aA15 ARG 109 HG2 -0.03 0.07 0.01 -0.04 1.67 1.68 1o9aA15 ARG 109 HG3 -0.04 -0.06 0.14 -0.04 1.67 1.68 1o9aA15 ARG 109 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 1o9aA15 ARG 109 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17