============================================================================= 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 -25.281 30.034 23.742 -99.200 -91.000 HIS 11 0.900 -26.713 24.132 24.472 -99.200 -91.000 TYR 12 0.840 -21.290 22.642 19.515 -99.200 -91.000 TRP 18 1.040 -18.728 24.270 17.276 -99.200 -91.000 TRP6 18 1.020 -17.618 24.597 19.331 -99.200 -91.000 TYR 22 0.840 -16.138 34.276 7.889 -99.200 -91.000 TYR 32 0.840 -10.022 28.504 23.271 -99.200 -91.000 PHE 38 1.000 -17.294 30.001 19.001 -99.200 -91.000 PHE 51 1.000 -11.327 27.028 -7.927 -99.200 -91.000 TYR 54 0.840 -2.743 31.417 -9.056 -99.200 -91.000 TYR 59 0.840 -5.595 21.524 -10.557 -99.200 -91.000 TYR 65 0.840 -3.479 24.105 -13.280 -99.200 -91.000 TRP 74 1.040 4.960 28.492 -12.747 -99.200 -91.000 TRP6 74 1.020 6.531 27.846 -11.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9aA8 SER 17 HA -0.00 -0.05 0.09 -0.75 4.49 3.78 1o9aA8 SER 17 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1o9aA8 SER 17 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1o9aA8 LYS 18 H -0.02 0.26 0.01 -0.55 8.42 8.11 1o9aA8 LYS 18 HA -0.04 0.20 0.93 -0.75 4.32 4.66 1o9aA8 LYS 18 HB2 -0.09 -0.02 -0.02 -0.04 1.87 1.70 1o9aA8 LYS 18 HB3 -0.10 -0.02 0.13 -0.04 1.79 1.75 1o9aA8 LYS 18 HG2 -0.09 0.11 -0.18 -0.04 1.46 1.27 1o9aA8 LYS 18 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.32 1o9aA8 LYS 18 HD2 -0.17 -0.03 -0.04 -0.04 1.69 1.41 1o9aA8 LYS 18 HD3 -0.23 -0.02 -0.03 -0.04 1.68 1.36 1o9aA8 LYS 18 HE2 -0.39 -0.04 -0.06 -0.04 2.99 2.46 1o9aA8 LYS 18 HE3 -0.21 0.03 -0.11 -0.04 2.99 2.66 1o9aA8 PRO 19 HA 0.03 -0.07 0.33 -0.51 4.44 4.22 1o9aA8 PRO 19 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1o9aA8 PRO 19 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1o9aA8 PRO 19 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1o9aA8 PRO 19 HG3 0.01 0.03 0.01 -0.04 2.03 2.03 1o9aA8 PRO 19 HD2 -0.02 0.07 0.20 -0.04 3.68 3.90 1o9aA8 PRO 19 HD3 -0.01 0.41 0.07 -0.04 3.65 4.07 1o9aA8 GLY 20 H 0.06 -0.02 0.07 -0.55 8.43 7.99 1o9aA8 GLY 20 HA2 0.04 0.30 0.79 -0.51 4.01 4.63 1o9aA8 GLY 20 HA3 0.07 -0.12 0.37 -0.51 4.01 3.82 1o9aA8 CYS 21 H 0.12 0.07 0.17 -0.55 8.50 8.30 1o9aA8 CYS 21 HA 0.18 -0.00 0.51 -0.75 4.58 4.51 1o9aA8 CYS 21 HB2 0.26 0.13 0.04 -0.04 2.97 3.35 1o9aA8 CYS 21 HB3 0.19 -0.49 0.30 -0.04 2.97 2.93 1o9aA8 TYR 22 H 0.23 0.16 0.36 -0.55 8.29 8.49 1o9aA8 TYR 22 HA -0.03 0.02 1.04 -0.75 4.56 4.83 1o9aA8 TYR 22 HB2 0.02 0.01 0.01 -0.04 3.06 3.05 1o9aA8 TYR 22 HB3 0.04 0.01 0.19 -0.04 2.98 3.18 1o9aA8 TYR 22 HD2 0.06 -0.11 -0.20 -0.04 7.15 6.86 1o9aA8 TYR 22 HE2 0.04 -0.04 -0.25 -0.04 6.85 6.56 1o9aA8 ASP 23 H -0.30 0.47 0.34 -0.55 8.40 8.35 1o9aA8 ASP 23 HA 0.02 0.09 0.54 -0.75 4.63 4.52 1o9aA8 ASP 23 HB2 -0.48 0.04 0.08 -0.04 2.71 2.31 1o9aA8 ASP 23 HB3 -0.31 0.28 0.23 -0.04 2.70 2.86 1o9aA8 ASN 24 H 0.02 0.13 0.14 -0.55 8.53 8.28 1o9aA8 ASN 24 HA -0.18 0.14 0.34 -0.75 4.76 4.31 1o9aA8 ASN 24 HB2 0.04 -0.05 0.16 -0.04 2.88 2.99 1o9aA8 ASN 24 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1o9aA8 ASN 24 HD21 0.04 -0.03 0.06 -0.04 7.03 7.05 1o9aA8 ASN 24 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1o9aA8 GLY 25 H -0.27 -0.07 -1.27 -0.55 8.43 6.27 1o9aA8 GLY 25 HA2 -0.04 -0.04 0.20 -0.51 4.01 3.63 1o9aA8 GLY 25 HA3 0.01 0.18 0.72 -0.51 4.01 4.40 1o9aA8 LYS 26 H -0.18 -0.00 0.07 -0.55 8.42 7.75 1o9aA8 LYS 26 HA -0.28 0.25 0.94 -0.75 4.32 4.48 1o9aA8 LYS 26 HB2 -0.22 -0.03 -0.07 -0.04 1.87 1.51 1o9aA8 LYS 26 HB3 -0.50 -0.01 -0.08 -0.04 1.79 1.17 1o9aA8 LYS 26 HG2 -0.88 0.08 0.08 -0.04 1.46 0.70 1o9aA8 LYS 26 HG3 -0.46 0.04 0.08 -0.04 1.46 1.08 1o9aA8 LYS 26 HD2 -0.21 -0.03 -0.03 -0.04 1.69 1.37 1o9aA8 LYS 26 HD3 -0.58 0.03 -0.03 -0.04 1.68 1.05 1o9aA8 LYS 26 HE2 -0.31 0.02 0.02 -0.04 2.99 2.68 1o9aA8 LYS 26 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 1o9aA8 HIS 27 H -1.08 0.19 0.16 -0.55 8.41 7.13 1o9aA8 HIS 27 HA -0.12 0.07 1.05 -0.75 4.63 4.87 1o9aA8 HIS 27 HB2 -0.10 0.06 -0.12 -0.04 3.26 3.07 1o9aA8 HIS 27 HB3 0.13 0.05 -0.01 -0.04 3.20 3.32 1o9aA8 HIS 27 HD2 -0.03 0.07 -0.07 -0.04 6.97 6.89 1o9aA8 HIS 27 HE1 -0.12 -0.01 0.01 -0.04 7.75 7.59 1o9aA8 TYR 28 H -0.14 0.51 0.25 -0.55 8.29 8.37 1o9aA8 TYR 28 HA -0.21 0.15 0.88 -0.75 4.56 4.63 1o9aA8 TYR 28 HB2 -0.99 0.05 -0.05 -0.04 3.06 2.03 1o9aA8 TYR 28 HB3 -0.28 -0.02 -0.05 -0.04 2.98 2.59 1o9aA8 TYR 28 HD2 -0.92 0.00 -0.15 -0.04 7.15 6.05 1o9aA8 TYR 28 HE2 -0.61 -0.03 -0.12 -0.04 6.85 6.05 1o9aA8 GLN 29 H 0.09 0.10 0.09 -0.55 8.47 8.21 1o9aA8 GLN 29 HA 0.05 0.08 0.39 -0.75 4.36 4.12 1o9aA8 GLN 29 HB2 0.09 0.02 0.02 -0.04 2.15 2.23 1o9aA8 GLN 29 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1o9aA8 GLN 29 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 1o9aA8 GLN 29 HG3 0.05 0.03 0.05 -0.04 2.39 2.47 1o9aA8 GLN 29 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1o9aA8 GLN 29 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1o9aA8 ILE 30 H 0.07 0.13 0.14 -0.55 8.25 8.03 1o9aA8 ILE 30 HA 0.12 -0.06 0.38 -0.75 4.18 3.87 1o9aA8 ILE 30 HB 0.07 0.04 0.05 -0.04 1.89 2.00 1o9aA8 ILE 30 HG12 0.07 -0.01 0.03 -0.04 1.49 1.54 1o9aA8 ILE 30 HG13 0.07 -0.08 0.11 -0.04 1.21 1.27 1o9aA8 ILE 30 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 1o9aA8 ILE 30 HD13 0.04 0.03 0.02 -0.04 0.88 0.93 1o9aA8 ASN 31 H 0.13 0.04 -0.12 -0.55 8.53 8.04 1o9aA8 ASN 31 HA 0.10 0.29 0.42 -0.75 4.76 4.81 1o9aA8 ASN 31 HB2 0.08 0.19 -0.05 -0.04 2.88 3.06 1o9aA8 ASN 31 HB3 0.07 -0.03 0.20 -0.04 2.79 3.00 1o9aA8 ASN 31 HD21 0.07 0.04 -0.17 -0.04 7.03 6.93 1o9aA8 ASN 31 HD22 0.07 0.00 -0.05 -0.04 7.74 7.72 1o9aA8 GLN 32 H 0.17 0.17 -0.71 -0.55 8.47 7.56 1o9aA8 GLN 32 HA 0.12 0.10 0.49 -0.75 4.36 4.32 1o9aA8 GLN 32 HB2 0.19 0.24 -0.18 -0.04 2.15 2.35 1o9aA8 GLN 32 HB3 0.31 -0.01 -0.16 -0.04 2.02 2.13 1o9aA8 GLN 32 HG2 0.13 0.01 0.08 -0.04 2.40 2.58 1o9aA8 GLN 32 HG3 0.11 0.01 -0.07 -0.04 2.39 2.40 1o9aA8 GLN 32 HE21 0.09 0.02 0.05 -0.04 6.97 7.09 1o9aA8 GLN 32 HE22 0.08 0.03 0.03 -0.04 7.69 7.79 1o9aA8 GLN 33 H 0.14 0.15 0.16 -0.55 8.47 8.37 1o9aA8 GLN 33 HA -0.30 0.32 0.95 -0.75 4.36 4.58 1o9aA8 GLN 33 HB2 -0.05 -0.08 -0.02 -0.04 2.15 1.96 1o9aA8 GLN 33 HB3 -0.21 0.16 0.07 -0.04 2.02 1.99 1o9aA8 GLN 33 HG2 -0.09 -0.00 -0.10 -0.04 2.40 2.16 1o9aA8 GLN 33 HG3 -0.04 0.03 -0.65 -0.04 2.39 1.68 1o9aA8 GLN 33 HE21 0.03 0.38 0.08 -0.04 6.97 7.41 1o9aA8 GLN 33 HE22 0.03 -0.05 0.03 -0.04 7.69 7.65 1o9aA8 TRP 34 H -0.73 0.57 0.26 -0.55 7.97 7.52 1o9aA8 TRP 34 HA -0.18 0.09 0.65 -0.75 4.62 4.42 1o9aA8 TRP 34 HB2 -0.39 0.02 0.01 -0.04 3.23 2.83 1o9aA8 TRP 34 HB3 -0.85 0.07 -0.17 -0.04 3.23 2.24 1o9aA8 TRP 34 HD1 -0.30 0.05 -0.31 -0.04 7.22 6.63 1o9aA8 TRP 34 HE1 -0.47 -0.06 -0.12 -0.04 10.20 9.51 1o9aA8 TRP 34 HE3 -0.52 -0.12 -0.74 -0.04 7.59 6.17 1o9aA8 TRP 34 HZ2 -1.52 -0.09 -0.11 -0.04 7.44 5.67 1o9aA8 TRP 34 HZ3 -0.18 0.09 -0.43 -0.04 7.13 6.57 1o9aA8 TRP 34 HH2 -0.29 -0.11 -0.04 -0.04 7.19 6.70 1o9aA8 GLU 35 H 0.08 0.15 0.15 -0.55 8.60 8.43 1o9aA8 GLU 35 HA -0.10 0.16 0.82 -0.75 4.29 4.42 1o9aA8 GLU 35 HB2 0.03 -0.01 0.13 -0.04 2.09 2.19 1o9aA8 GLU 35 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.90 1o9aA8 GLU 35 HG2 -0.04 0.04 -0.07 -0.04 2.34 2.23 1o9aA8 GLU 35 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.16 1o9aA8 ARG 36 H -0.04 0.47 0.29 -0.55 8.46 8.62 1o9aA8 ARG 36 HA 0.07 0.13 0.68 -0.75 4.34 4.47 1o9aA8 ARG 36 HB2 0.12 -0.01 0.09 -0.04 1.90 2.06 1o9aA8 ARG 36 HB3 0.19 0.04 -0.25 -0.04 1.80 1.74 1o9aA8 ARG 36 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1o9aA8 ARG 36 HG3 0.00 0.04 -0.01 -0.04 1.67 1.65 1o9aA8 ARG 36 HD2 0.15 -0.03 -0.12 -0.04 3.22 3.18 1o9aA8 ARG 36 HD3 0.11 -0.03 -0.33 -0.04 3.22 2.93 1o9aA8 THR 37 H 0.06 0.21 0.16 -0.55 8.28 8.16 1o9aA8 THR 37 HA 0.05 0.30 1.07 -0.75 4.39 5.06 1o9aA8 THR 37 HB 0.03 0.01 -0.08 -0.04 4.32 4.24 1o9aA8 THR 37 HG23 -0.01 -0.05 -0.57 -0.04 1.22 0.55 1o9aA8 TYR 38 H 0.08 0.71 0.26 -0.55 8.29 8.80 1o9aA8 TYR 38 HA 0.01 0.18 0.96 -0.75 4.56 4.96 1o9aA8 TYR 38 HB2 0.02 0.07 0.00 -0.04 3.06 3.10 1o9aA8 TYR 38 HB3 -0.00 0.03 0.10 -0.04 2.98 3.06 1o9aA8 TYR 38 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.09 1o9aA8 TYR 38 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1o9aA8 LEU 39 H 0.01 0.25 0.05 -0.55 8.37 8.14 1o9aA8 LEU 39 HA -0.11 0.06 0.37 -0.75 4.35 3.92 1o9aA8 LEU 39 HB2 -1.12 0.02 -0.45 -0.04 1.64 0.05 1o9aA8 LEU 39 HB3 -0.39 0.04 0.07 -0.04 1.64 1.32 1o9aA8 LEU 39 HG -0.12 0.01 0.09 -0.04 1.64 1.58 1o9aA8 LEU 39 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1o9aA8 LEU 39 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.70 1o9aA8 GLY 40 H -0.16 0.06 -1.10 -0.55 8.43 6.68 1o9aA8 GLY 40 HA2 -0.10 0.15 0.48 -0.51 4.01 4.03 1o9aA8 GLY 40 HA3 -0.07 0.02 0.18 -0.51 4.01 3.64 1o9aA8 ASN 41 H -0.13 0.24 0.13 -0.55 8.53 8.22 1o9aA8 ASN 41 HA -0.04 0.22 0.97 -0.75 4.76 5.16 1o9aA8 ASN 41 HB2 -0.00 0.02 -0.07 -0.04 2.88 2.78 1o9aA8 ASN 41 HB3 -0.04 0.06 0.04 -0.04 2.79 2.81 1o9aA8 ASN 41 HD21 -0.12 -0.01 -0.12 -0.04 7.03 6.74 1o9aA8 ASN 41 HD22 -0.28 0.06 0.05 -0.04 7.74 7.52 1o9aA8 ALA 42 H -0.02 0.21 0.16 -0.55 8.40 8.20 1o9aA8 ALA 42 HA 0.01 0.18 0.79 -0.75 4.34 4.56 1o9aA8 ALA 42 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1o9aA8 LEU 43 H 0.01 0.66 0.44 -0.55 8.37 8.93 1o9aA8 LEU 43 HA -0.03 0.07 0.84 -0.75 4.35 4.48 1o9aA8 LEU 43 HB2 -0.03 -0.03 -0.17 -0.04 1.64 1.37 1o9aA8 LEU 43 HB3 -0.02 -0.08 -0.48 -0.04 1.64 1.02 1o9aA8 LEU 43 HG 0.09 0.00 -0.15 -0.04 1.64 1.55 1o9aA8 LEU 43 HD13 0.06 -0.02 -0.51 -0.04 0.93 0.42 1o9aA8 LEU 43 HD23 0.11 0.00 0.08 -0.04 0.89 1.05 1o9aA8 VAL 44 H -0.08 0.66 0.17 -0.55 8.24 8.45 1o9aA8 VAL 44 HA -0.19 0.11 0.77 -0.75 4.13 4.06 1o9aA8 VAL 44 HB -0.09 0.10 0.21 -0.04 2.12 2.30 1o9aA8 VAL 44 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.65 1o9aA8 VAL 44 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1o9aA8 CYS 45 H -0.51 0.42 0.37 -0.55 8.50 8.23 1o9aA8 CYS 45 HA -0.32 0.21 0.92 -0.75 4.58 4.64 1o9aA8 CYS 45 HB2 -1.44 0.01 -0.01 -0.04 2.97 1.49 1o9aA8 CYS 45 HB3 -0.28 -0.01 -0.21 -0.04 2.97 2.43 1o9aA8 THR 46 H -0.37 0.43 0.25 -0.55 8.28 8.04 1o9aA8 THR 46 HA -0.39 0.23 0.83 -0.75 4.39 4.31 1o9aA8 THR 46 HB -0.30 -0.06 0.11 -0.04 4.32 4.03 1o9aA8 THR 46 HG23 -0.06 0.05 0.03 -0.04 1.22 1.20 1o9aA8 CYS 47 H -0.17 0.23 0.16 -0.55 8.50 8.17 1o9aA8 CYS 47 HA -0.06 0.10 0.78 -0.75 4.58 4.65 1o9aA8 CYS 47 HB2 0.57 0.15 -0.07 -0.04 2.97 3.58 1o9aA8 CYS 47 HB3 0.21 0.05 0.02 -0.04 2.97 3.20 1o9aA8 TYR 48 H 0.07 0.10 0.24 -0.55 8.29 8.14 1o9aA8 TYR 48 HA 0.08 0.21 0.99 -0.75 4.56 5.09 1o9aA8 TYR 48 HB2 0.09 0.06 -0.12 -0.04 3.06 3.05 1o9aA8 TYR 48 HB3 0.06 0.00 0.04 -0.04 2.98 3.04 1o9aA8 TYR 48 HD2 0.05 0.22 -0.19 -0.04 7.15 7.18 1o9aA8 TYR 48 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 1o9aA8 GLY 49 H 0.20 -0.03 0.17 -0.55 8.43 8.23 1o9aA8 GLY 49 HA2 0.12 0.16 0.55 -0.51 4.01 4.34 1o9aA8 GLY 49 HA3 0.14 -0.19 0.52 -0.51 4.01 3.97 1o9aA8 GLY 50 H 0.13 0.15 0.04 -0.55 8.43 8.20 1o9aA8 GLY 50 HA2 0.09 0.26 0.97 -0.51 4.01 4.81 1o9aA8 GLY 50 HA3 0.08 0.10 0.28 -0.51 4.01 3.97 1o9aA8 SER 51 H 0.07 0.24 0.14 -0.55 8.46 8.35 1o9aA8 SER 51 HA 0.08 0.16 0.53 -0.75 4.49 4.50 1o9aA8 SER 51 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 1o9aA8 SER 51 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 1o9aA8 ARG 52 H 0.11 0.03 -0.63 -0.55 8.46 7.42 1o9aA8 ARG 52 HA 0.08 0.12 0.39 -0.75 4.34 4.17 1o9aA8 ARG 52 HB2 0.17 0.01 -0.17 -0.04 1.90 1.86 1o9aA8 ARG 52 HB3 0.25 0.03 -0.09 -0.04 1.80 1.95 1o9aA8 ARG 52 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 1o9aA8 ARG 52 HG3 0.00 0.05 -0.03 -0.04 1.67 1.64 1o9aA8 ARG 52 HD2 -0.18 0.01 -0.02 -0.04 3.22 2.99 1o9aA8 ARG 52 HD3 -0.12 0.00 0.00 -0.04 3.22 3.06 1o9aA8 GLY 53 H 0.15 0.12 -0.61 -0.55 8.43 7.54 1o9aA8 GLY 53 HA2 0.03 0.09 0.28 -0.51 4.01 3.90 1o9aA8 GLY 53 HA3 0.19 0.05 0.23 -0.51 4.01 3.97 1o9aA8 PHE 54 H -0.37 0.22 0.15 -0.55 8.34 7.78 1o9aA8 PHE 54 HA -0.41 0.08 0.67 -0.75 4.62 4.20 1o9aA8 PHE 54 HB2 -0.24 0.28 -0.02 -0.04 3.15 3.13 1o9aA8 PHE 54 HB3 0.10 -0.07 -0.09 -0.04 3.06 2.95 1o9aA8 PHE 54 HD2 -0.00 -0.03 -0.26 -0.04 7.28 6.95 1o9aA8 PHE 54 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 1o9aA8 PHE 54 HZ 0.08 -0.07 0.02 -0.04 7.32 7.31 1o9aA8 ASN 55 H -0.26 0.14 0.03 -0.55 8.53 7.90 1o9aA8 ASN 55 HA -0.09 0.16 0.88 -0.75 4.76 4.95 1o9aA8 ASN 55 HB2 0.18 -0.00 0.01 -0.04 2.88 3.04 1o9aA8 ASN 55 HB3 0.03 0.01 -0.01 -0.04 2.79 2.77 1o9aA8 ASN 55 HD21 0.08 0.00 -0.07 -0.04 7.03 7.00 1o9aA8 ASN 55 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1o9aA8 CYS 56 H -0.09 0.17 0.16 -0.55 8.50 8.19 1o9aA8 CYS 56 HA -0.14 0.19 0.73 -0.75 4.58 4.60 1o9aA8 CYS 56 HB2 -0.06 -0.01 -0.00 -0.04 2.97 2.86 1o9aA8 CYS 56 HB3 -0.06 -0.02 -0.20 -0.04 2.97 2.66 1o9aA8 GLU 57 H -0.10 0.35 -0.15 -0.55 8.60 8.15 1o9aA8 GLU 57 HA -0.03 0.08 0.79 -0.75 4.29 4.37 1o9aA8 GLU 57 HB2 -0.06 0.08 -0.02 -0.04 2.09 2.05 1o9aA8 GLU 57 HB3 -0.04 0.10 -0.03 -0.04 1.99 1.98 1o9aA8 GLU 57 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 1o9aA8 GLU 57 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 1o9aA8 SER 58 H -0.01 0.11 0.10 -0.55 8.46 8.11 1o9aA8 SER 58 HA -0.01 0.00 0.38 -0.75 4.49 4.12 1o9aA8 SER 58 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1o9aA8 SER 58 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 1o9aA8 LYS 59 H -0.02 0.50 0.48 -0.55 8.42 8.83 1o9aA8 LYS 59 HA -0.03 0.17 0.82 -0.75 4.32 4.52 1o9aA8 LYS 59 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 1o9aA8 LYS 59 HB3 -0.04 -0.15 0.07 -0.04 1.79 1.62 1o9aA8 LYS 59 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1o9aA8 LYS 59 HG3 -0.02 -0.08 -0.09 -0.04 1.46 1.23 1o9aA8 LYS 59 HD2 -0.02 0.18 -0.18 -0.04 1.69 1.63 1o9aA8 LYS 59 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1o9aA8 LYS 59 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.79 1o9aA8 LYS 59 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 1o9aA8 PRO 60 HA -0.02 0.06 0.63 -0.51 4.44 4.61 1o9aA8 PRO 60 HB2 -0.01 0.17 0.12 -0.04 2.28 2.51 1o9aA8 PRO 60 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 1o9aA8 PRO 60 HG2 -0.02 0.06 0.14 -0.04 2.03 2.17 1o9aA8 PRO 60 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 1o9aA8 PRO 60 HD2 -0.03 0.05 0.26 -0.04 3.68 3.92 1o9aA8 PRO 60 HD3 -0.03 0.17 0.28 -0.04 3.65 4.04 1o9aA8 GLU 61 H -0.02 0.10 0.20 -0.55 8.60 8.34 1o9aA8 GLU 61 HA -0.02 0.09 0.42 -0.75 4.29 4.04 1o9aA8 GLU 61 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 1o9aA8 GLU 61 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.93 1o9aA8 GLU 61 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1o9aA8 GLU 61 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1o9aA8 ALA 62 H -0.01 -0.09 0.20 -0.55 8.40 7.95 1o9aA8 ALA 62 HA -0.01 0.11 0.49 -0.75 4.34 4.18 1o9aA8 ALA 62 HB3 -0.01 0.07 -0.03 -0.04 1.41 1.40 1o9aA8 GLU 63 H -0.01 -0.06 0.18 -0.55 8.60 8.16 1o9aA8 GLU 63 HA -0.01 0.14 0.54 -0.75 4.29 4.21 1o9aA8 GLU 63 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 1o9aA8 GLU 63 HB3 -0.01 0.03 0.22 -0.04 1.99 2.19 1o9aA8 GLU 63 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1o9aA8 GLU 63 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1o9aA8 GLU 64 H -0.01 0.33 -0.82 -0.55 8.60 7.55 1o9aA8 GLU 64 HA -0.00 -0.01 0.26 -0.75 4.29 3.78 1o9aA8 GLU 64 HB2 0.00 0.05 -0.36 -0.04 2.09 1.74 1o9aA8 GLU 64 HB3 0.00 -0.13 0.22 -0.04 1.99 2.04 1o9aA8 GLU 64 HG2 0.01 -0.10 0.16 -0.04 2.34 2.36 1o9aA8 GLU 64 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 1o9aA8 THR 65 H -0.00 -0.23 0.25 -0.55 8.28 7.75 1o9aA8 THR 65 HA -0.01 -0.00 0.71 -0.75 4.39 4.33 1o9aA8 THR 65 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1o9aA8 THR 65 HG23 0.01 -0.05 -0.14 -0.04 1.22 1.00 1o9aA8 CYS 66 H -0.15 0.53 0.28 -0.55 8.50 8.61 1o9aA8 CYS 66 HA -0.11 0.08 0.49 -0.75 4.58 4.28 1o9aA8 CYS 66 HB2 -0.23 0.05 -0.03 -0.04 2.97 2.72 1o9aA8 CYS 66 HB3 -0.12 0.07 -0.19 -0.04 2.97 2.68 1o9aA8 PHE 67 H -0.03 0.17 0.13 -0.55 8.34 8.06 1o9aA8 PHE 67 HA -0.28 0.16 0.88 -0.75 4.62 4.62 1o9aA8 PHE 67 HB2 -0.11 0.03 -0.04 -0.04 3.15 2.99 1o9aA8 PHE 67 HB3 -0.11 0.00 0.06 -0.04 3.06 2.97 1o9aA8 PHE 67 HD2 -0.06 -0.01 -0.26 -0.04 7.28 6.90 1o9aA8 PHE 67 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.18 1o9aA8 PHE 67 HZ -0.00 0.02 -0.07 -0.04 7.32 7.23 1o9aA8 ASP 68 H -0.93 0.52 0.18 -0.55 8.40 7.62 1o9aA8 ASP 68 HA -0.47 0.18 0.95 -0.75 4.63 4.54 1o9aA8 ASP 68 HB2 -0.32 0.14 0.04 -0.04 2.71 2.53 1o9aA8 ASP 68 HB3 -0.34 -0.15 0.32 -0.04 2.70 2.49 1o9aA8 LYS 69 H -0.24 0.30 0.11 -0.55 8.42 8.04 1o9aA8 LYS 69 HA -0.11 0.17 0.58 -0.75 4.32 4.20 1o9aA8 LYS 69 HB2 0.09 0.06 0.12 -0.04 1.87 2.09 1o9aA8 LYS 69 HB3 0.37 0.04 0.06 -0.04 1.79 2.22 1o9aA8 LYS 69 HG2 0.14 0.05 0.02 -0.04 1.46 1.62 1o9aA8 LYS 69 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1o9aA8 LYS 69 HD2 0.30 0.00 -0.13 -0.04 1.69 1.82 1o9aA8 LYS 69 HD3 0.15 0.04 -0.02 -0.04 1.68 1.82 1o9aA8 LYS 69 HE2 -0.01 -0.11 0.13 -0.04 2.99 2.96 1o9aA8 LYS 69 HE3 0.19 0.02 0.01 -0.04 2.99 3.18 1o9aA8 TYR 70 H 0.06 -0.08 -0.52 -0.55 8.29 7.20 1o9aA8 TYR 70 HA -0.02 0.22 0.69 -0.75 4.56 4.68 1o9aA8 TYR 70 HB2 -0.01 -0.09 0.06 -0.04 3.06 2.98 1o9aA8 TYR 70 HB3 0.03 0.11 -0.04 -0.04 2.98 3.04 1o9aA8 TYR 70 HD2 -0.05 -0.08 -0.07 -0.04 7.15 6.91 1o9aA8 TYR 70 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.70 1o9aA8 THR 71 H 0.04 -0.13 -0.01 -0.55 8.28 7.63 1o9aA8 THR 71 HA 0.08 0.28 0.86 -0.75 4.39 4.85 1o9aA8 THR 71 HB 0.11 0.05 0.04 -0.04 4.32 4.47 1o9aA8 THR 71 HG23 0.15 0.01 -0.14 -0.04 1.22 1.19 1o9aA8 GLY 72 H -0.10 0.01 0.12 -0.55 8.43 7.91 1o9aA8 GLY 72 HA2 0.16 0.15 0.62 -0.51 4.01 4.43 1o9aA8 GLY 72 HA3 0.20 0.07 0.35 -0.51 4.01 4.12 1o9aA8 ASN 73 H -0.12 0.01 0.15 -0.55 8.53 8.02 1o9aA8 ASN 73 HA 0.12 0.24 0.99 -0.75 4.76 5.36 1o9aA8 ASN 73 HB2 0.12 -0.03 -0.07 -0.04 2.88 2.86 1o9aA8 ASN 73 HB3 0.13 0.07 0.04 -0.04 2.79 2.98 1o9aA8 ASN 73 HD21 0.25 0.00 -0.08 -0.04 7.03 7.17 1o9aA8 ASN 73 HD22 0.15 0.06 -0.08 -0.04 7.74 7.83 1o9aA8 THR 74 H 0.13 0.22 0.18 -0.55 8.28 8.27 1o9aA8 THR 74 HA -0.17 0.23 1.08 -0.75 4.39 4.78 1o9aA8 THR 74 HB 0.07 0.01 0.02 -0.04 4.32 4.38 1o9aA8 THR 74 HG23 -0.02 0.07 -0.17 -0.04 1.22 1.06 1o9aA8 TYR 75 H -0.48 0.71 0.35 -0.55 8.29 8.31 1o9aA8 TYR 75 HA 0.01 0.22 0.93 -0.75 4.56 4.96 1o9aA8 TYR 75 HB2 -0.00 -0.01 -0.18 -0.04 3.06 2.83 1o9aA8 TYR 75 HB3 0.03 0.11 -0.04 -0.04 2.98 3.03 1o9aA8 TYR 75 HD2 -0.08 -0.08 -0.51 -0.04 7.15 6.44 1o9aA8 TYR 75 HE2 -0.44 0.01 -0.22 -0.04 6.85 6.16 1o9aA8 ARG 76 H 0.13 0.20 0.14 -0.55 8.46 8.37 1o9aA8 ARG 76 HA 0.03 0.03 0.89 -0.75 4.34 4.53 1o9aA8 ARG 76 HB2 0.04 0.05 0.04 -0.04 1.90 1.99 1o9aA8 ARG 76 HB3 0.05 0.03 0.04 -0.04 1.80 1.88 1o9aA8 ARG 76 HG2 0.03 0.09 -0.07 -0.04 1.67 1.68 1o9aA8 ARG 76 HG3 0.02 -0.16 0.08 -0.04 1.67 1.57 1o9aA8 ARG 76 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1o9aA8 ARG 76 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1o9aA8 VAL 77 H 0.02 -0.21 0.20 -0.55 8.24 7.69 1o9aA8 VAL 77 HA 0.04 -0.00 0.11 -0.75 4.13 3.52 1o9aA8 VAL 77 HB 0.01 0.02 0.17 -0.04 2.12 2.28 1o9aA8 VAL 77 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1o9aA8 VAL 77 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.82 1o9aA8 GLY 78 H 0.05 0.46 0.31 -0.55 8.43 8.70 1o9aA8 GLY 78 HA2 0.03 0.14 0.93 -0.51 4.01 4.60 1o9aA8 GLY 78 HA3 0.03 0.01 0.42 -0.51 4.01 3.96 1o9aA8 ASP 79 H 0.07 0.49 0.23 -0.55 8.40 8.64 1o9aA8 ASP 79 HA 0.04 0.18 0.84 -0.75 4.63 4.94 1o9aA8 ASP 79 HB2 0.09 0.08 0.19 -0.04 2.71 3.03 1o9aA8 ASP 79 HB3 0.08 0.06 0.19 -0.04 2.70 2.98 1o9aA8 THR 80 H 0.03 0.16 0.21 -0.55 8.28 8.12 1o9aA8 THR 80 HA 0.02 0.11 0.98 -0.75 4.39 4.74 1o9aA8 THR 80 HB -0.02 0.01 -0.03 -0.04 4.32 4.24 1o9aA8 THR 80 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 1o9aA8 TYR 81 H -0.04 0.28 -0.15 -0.55 8.29 7.83 1o9aA8 TYR 81 HA -0.23 0.05 0.55 -0.75 4.56 4.18 1o9aA8 TYR 81 HB2 -0.83 0.02 -0.03 -0.04 3.06 2.19 1o9aA8 TYR 81 HB3 -1.16 0.08 -0.19 -0.04 2.98 1.67 1o9aA8 TYR 81 HD2 -0.29 0.18 -0.03 -0.04 7.15 6.97 1o9aA8 TYR 81 HE2 -0.06 -0.02 -0.10 -0.04 6.85 6.63 1o9aA8 GLU 82 H -0.38 0.20 0.08 -0.55 8.60 7.96 1o9aA8 GLU 82 HA -0.48 0.32 1.20 -0.75 4.29 4.57 1o9aA8 GLU 82 HB2 -0.17 0.02 -0.12 -0.04 2.09 1.78 1o9aA8 GLU 82 HB3 -0.16 -0.01 -0.08 -0.04 1.99 1.69 1o9aA8 GLU 82 HG2 -0.13 -0.02 -0.24 -0.04 2.34 1.91 1o9aA8 GLU 82 HG3 -0.16 -0.03 0.06 -0.04 2.34 2.17 1o9aA8 ARG 83 H -0.44 0.62 0.31 -0.55 8.46 8.40 1o9aA8 ARG 83 HA -0.12 0.17 0.79 -0.75 4.34 4.43 1o9aA8 ARG 83 HB2 -0.20 -0.09 -0.04 -0.04 1.90 1.53 1o9aA8 ARG 83 HB3 0.05 0.12 0.01 -0.04 1.80 1.94 1o9aA8 ARG 83 HG2 -0.13 0.11 -0.21 -0.04 1.67 1.40 1o9aA8 ARG 83 HG3 0.26 -0.10 -0.08 -0.04 1.67 1.72 1o9aA8 ARG 83 HD2 0.07 -0.01 0.04 -0.04 3.22 3.28 1o9aA8 ARG 83 HD3 -0.00 0.05 0.16 -0.04 3.22 3.39 1o9aA8 PRO 84 HA 0.08 0.07 0.65 -0.51 4.44 4.74 1o9aA8 PRO 84 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 1o9aA8 PRO 84 HB3 0.04 0.05 0.10 -0.04 2.02 2.16 1o9aA8 PRO 84 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1o9aA8 PRO 84 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1o9aA8 PRO 84 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1o9aA8 PRO 84 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1o9aA8 LYS 85 H 0.21 0.74 0.06 -0.55 8.42 8.88 1o9aA8 LYS 85 HA 0.15 0.01 0.44 -0.75 4.32 4.17 1o9aA8 LYS 85 HB2 0.12 0.23 -0.34 -0.04 1.87 1.85 1o9aA8 LYS 85 HB3 0.09 -0.05 -0.11 -0.04 1.79 1.67 1o9aA8 LYS 85 HG2 0.09 -0.07 -0.01 -0.04 1.46 1.43 1o9aA8 LYS 85 HG3 0.26 0.04 0.04 -0.04 1.46 1.76 1o9aA8 LYS 85 HD2 -0.32 -0.01 -0.05 -0.04 1.69 1.27 1o9aA8 LYS 85 HD3 -0.69 -0.02 -0.12 -0.04 1.68 0.81 1o9aA8 LYS 85 HE2 -0.39 -0.00 -0.13 -0.04 2.99 2.42 1o9aA8 LYS 85 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1o9aA8 ASP 86 H 0.11 0.19 0.11 -0.55 8.40 8.26 1o9aA8 ASP 86 HA 0.09 0.07 0.34 -0.75 4.63 4.38 1o9aA8 ASP 86 HB2 0.13 -0.03 -0.25 -0.04 2.71 2.52 1o9aA8 ASP 86 HB3 0.30 0.09 0.27 -0.04 2.70 3.31 1o9aA8 SER 87 H 0.09 0.08 -0.05 -0.55 8.46 8.03 1o9aA8 SER 87 HA 0.05 0.02 0.29 -0.75 4.49 4.09 1o9aA8 SER 87 HB2 0.05 -0.08 -0.25 -0.04 3.95 3.63 1o9aA8 SER 87 HB3 0.05 0.16 0.11 -0.04 3.93 4.21 1o9aA8 MET 88 H 0.16 0.11 -1.25 -0.55 8.47 6.93 1o9aA8 MET 88 HA 0.00 0.22 0.84 -0.75 4.52 4.83 1o9aA8 MET 88 HB2 -0.18 -0.21 0.12 -0.04 2.15 1.84 1o9aA8 MET 88 HB3 -0.06 0.02 0.05 -0.04 2.03 2.00 1o9aA8 MET 88 HG2 0.25 0.14 -0.05 -0.04 2.63 2.92 1o9aA8 MET 88 HG3 0.38 -0.08 -0.01 -0.04 2.56 2.80 1o9aA8 MET 88 HE3 0.02 -0.03 0.01 -0.04 2.10 2.05 1o9aA8 ILE 89 H -0.16 0.19 0.07 -0.55 8.25 7.80 1o9aA8 ILE 89 HA 0.09 0.07 0.80 -0.75 4.18 4.39 1o9aA8 ILE 89 HB -0.02 0.04 -0.11 -0.04 1.89 1.76 1o9aA8 ILE 89 HG12 -0.08 0.01 -0.11 -0.04 1.49 1.28 1o9aA8 ILE 89 HG13 -0.12 -0.07 -0.45 -0.04 1.21 0.53 1o9aA8 ILE 89 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1o9aA8 ILE 89 HD13 -0.08 0.03 -0.41 -0.04 0.88 0.38 1o9aA8 TRP 90 H 0.24 0.60 0.14 -0.55 7.97 8.40 1o9aA8 TRP 90 HA -0.07 0.08 1.01 -0.75 4.62 4.88 1o9aA8 TRP 90 HB2 -0.07 0.05 0.03 -0.04 3.23 3.19 1o9aA8 TRP 90 HB3 -0.06 0.02 -0.22 -0.04 3.23 2.93 1o9aA8 TRP 90 HD1 -0.02 -0.03 -0.25 -0.04 7.22 6.88 1o9aA8 TRP 90 HE1 0.00 0.15 -0.11 -0.04 10.20 10.20 1o9aA8 TRP 90 HE3 -0.03 -0.05 -0.95 -0.04 7.59 6.52 1o9aA8 TRP 90 HZ2 -0.00 0.02 -0.04 -0.04 7.44 7.38 1o9aA8 TRP 90 HZ3 -0.01 0.08 0.02 -0.04 7.13 7.18 1o9aA8 TRP 90 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 1o9aA8 ASP 91 H 0.03 0.58 0.14 -0.55 8.40 8.61 1o9aA8 ASP 91 HA -0.16 0.12 0.97 -0.75 4.63 4.81 1o9aA8 ASP 91 HB2 -0.07 -0.01 -0.02 -0.04 2.71 2.57 1o9aA8 ASP 91 HB3 -0.03 -0.01 0.16 -0.04 2.70 2.78 1o9aA8 CYS 92 H -0.02 0.21 -0.12 -0.55 8.50 8.02 1o9aA8 CYS 92 HA 0.13 -0.12 0.80 -0.75 4.58 4.64 1o9aA8 CYS 92 HB2 0.16 -0.07 0.03 -0.04 2.97 3.05 1o9aA8 CYS 92 HB3 0.47 -0.03 0.07 -0.04 2.97 3.43 1o9aA8 THR 93 H 0.09 0.25 0.47 -0.55 8.28 8.54 1o9aA8 THR 93 HA 0.07 -0.07 0.71 -0.75 4.39 4.34 1o9aA8 THR 93 HB 0.05 0.11 0.02 -0.04 4.32 4.47 1o9aA8 THR 93 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 1o9aA8 CYS 94 H 0.14 0.59 0.21 -0.55 8.50 8.89 1o9aA8 CYS 94 HA 0.13 0.03 0.71 -0.75 4.58 4.69 1o9aA8 CYS 94 HB2 0.49 0.05 -0.19 -0.04 2.97 3.28 1o9aA8 CYS 94 HB3 0.15 0.00 -0.11 -0.04 2.97 2.97 1o9aA8 ILE 95 H 0.05 0.09 0.09 -0.55 8.25 7.93 1o9aA8 ILE 95 HA 0.03 0.22 0.91 -0.75 4.18 4.59 1o9aA8 ILE 95 HB 0.02 0.14 -0.01 -0.04 1.89 2.00 1o9aA8 ILE 95 HG12 0.04 -0.16 0.14 -0.04 1.49 1.47 1o9aA8 ILE 95 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 1o9aA8 ILE 95 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 1o9aA8 ILE 95 HD13 0.04 -0.01 -0.41 -0.04 0.88 0.47 1o9aA8 GLY 96 H 0.01 0.08 -0.19 -0.55 8.43 7.79 1o9aA8 GLY 96 HA2 0.00 0.12 0.30 -0.51 4.01 3.92 1o9aA8 GLY 96 HA3 -0.00 -0.20 0.29 -0.51 4.01 3.59 1o9aA8 ALA 97 H 0.01 0.26 0.31 -0.55 8.40 8.43 1o9aA8 ALA 97 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1o9aA8 ALA 97 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 1o9aA8 GLY 98 H -0.00 -0.10 -0.78 -0.55 8.43 7.00 1o9aA8 GLY 98 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 1o9aA8 GLY 98 HA3 -0.00 0.13 0.37 -0.51 4.01 4.00 1o9aA8 ARG 99 H -0.01 0.12 0.10 -0.55 8.46 8.12 1o9aA8 ARG 99 HA -0.01 0.24 0.86 -0.75 4.34 4.67 1o9aA8 ARG 99 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.87 1o9aA8 ARG 99 HB3 -0.01 0.01 0.18 -0.04 1.80 1.94 1o9aA8 ARG 99 HG2 -0.01 0.17 -0.26 -0.04 1.67 1.53 1o9aA8 ARG 99 HG3 -0.01 -0.08 -0.21 -0.04 1.67 1.34 1o9aA8 ARG 99 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1o9aA8 ARG 99 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.21 1o9aA8 GLY 100 H -0.01 -0.06 0.09 -0.55 8.43 7.90 1o9aA8 GLY 100 HA2 -0.02 0.28 0.89 -0.51 4.01 4.66 1o9aA8 GLY 100 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 1o9aA8 ARG 101 H -0.00 0.10 0.18 -0.55 8.46 8.18 1o9aA8 ARG 101 HA -0.00 0.21 0.53 -0.75 4.34 4.33 1o9aA8 ARG 101 HB2 0.00 0.13 0.13 -0.04 1.90 2.12 1o9aA8 ARG 101 HB3 0.01 -0.10 0.11 -0.04 1.80 1.78 1o9aA8 ARG 101 HG2 0.01 0.04 -0.02 -0.04 1.67 1.65 1o9aA8 ARG 101 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 1o9aA8 ARG 101 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 1o9aA8 ARG 101 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.07 1o9aA8 ILE 102 H -0.01 0.64 -0.21 -0.55 8.25 8.11 1o9aA8 ILE 102 HA 0.03 -0.14 0.58 -0.75 4.18 3.90 1o9aA8 ILE 102 HB -0.02 0.03 0.09 -0.04 1.89 1.95 1o9aA8 ILE 102 HG12 -0.03 0.22 -0.02 -0.04 1.49 1.62 1o9aA8 ILE 102 HG13 -0.07 0.06 -0.02 -0.04 1.21 1.13 1o9aA8 ILE 102 HG23 0.05 0.06 -0.20 -0.04 0.93 0.80 1o9aA8 ILE 102 HD13 -0.04 -0.07 -0.19 -0.04 0.88 0.54 1o9aA8 SER 103 H 0.05 0.22 0.28 -0.55 8.46 8.46 1o9aA8 SER 103 HA 0.03 0.07 0.61 -0.75 4.49 4.46 1o9aA8 SER 103 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 1o9aA8 SER 103 HB3 0.05 0.02 0.12 -0.04 3.93 4.07 1o9aA8 CYS 104 H 0.04 0.23 0.12 -0.55 8.50 8.35 1o9aA8 CYS 104 HA 0.13 0.05 0.93 -0.75 4.58 4.93 1o9aA8 CYS 104 HB2 -0.12 0.01 0.14 -0.04 2.97 2.96 1o9aA8 CYS 104 HB3 -0.07 -0.00 -0.06 -0.04 2.97 2.80 1o9aA8 THR 105 H 0.19 0.27 -0.11 -0.55 8.28 8.08 1o9aA8 THR 105 HA 0.33 0.16 0.88 -0.75 4.39 5.00 1o9aA8 THR 105 HB 0.06 0.08 0.02 -0.04 4.32 4.43 1o9aA8 THR 105 HG23 0.00 -0.04 0.06 -0.04 1.22 1.20 1o9aA8 ILE 106 H -0.17 0.13 0.16 -0.55 8.25 7.82 1o9aA8 ILE 106 HA -1.07 0.09 0.60 -0.75 4.18 3.04 1o9aA8 ILE 106 HB -0.92 0.01 0.15 -0.04 1.89 1.08 1o9aA8 ILE 106 HG12 -4.41 0.01 -0.04 -0.04 1.49 -2.99 1o9aA8 ILE 106 HG13 -1.09 0.03 0.02 -0.04 1.21 0.13 1o9aA8 ILE 106 HG23 -0.39 0.00 -0.16 -0.04 0.93 0.34 1o9aA8 ILE 106 HD13 -0.88 0.06 0.03 -0.04 0.88 0.05 1o9aA8 ALA 107 H -0.46 0.46 0.21 -0.55 8.40 8.06 1o9aA8 ALA 107 HA -0.17 0.09 0.44 -0.75 4.34 3.95 1o9aA8 ALA 107 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 1o9aA8 ASN 108 H -0.21 0.11 0.07 -0.55 8.53 7.95 1o9aA8 ASN 108 HA -0.13 0.02 0.52 -0.75 4.76 4.42 1o9aA8 ASN 108 HB2 -0.16 -0.05 0.16 -0.04 2.88 2.79 1o9aA8 ASN 108 HB3 -0.12 -0.01 0.20 -0.04 2.79 2.82 1o9aA8 ASN 108 HD21 -0.07 -0.04 0.01 -0.04 7.03 6.89 1o9aA8 ASN 108 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 1o9aA8 ARG 109 H -0.08 0.16 0.19 -0.55 8.46 8.17 1o9aA8 ARG 109 HA -0.06 0.22 0.62 -0.75 4.34 4.38 1o9aA8 ARG 109 HB2 -0.06 0.04 0.08 -0.04 1.90 1.91 1o9aA8 ARG 109 HB3 -0.04 -0.00 0.05 -0.04 1.80 1.76 1o9aA8 ARG 109 HG2 -0.06 0.02 -0.25 -0.04 1.67 1.33 1o9aA8 ARG 109 HG3 -0.05 0.00 -0.06 -0.04 1.67 1.52 1o9aA8 ARG 109 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1o9aA8 ARG 109 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09