============================================================================= 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 -24.555 30.765 22.865 -99.200 -91.000 HIS 11 0.900 -26.814 23.994 24.207 -99.200 -91.000 TYR 12 0.840 -21.196 22.214 19.717 -99.200 -91.000 TRP 18 1.040 -18.792 24.561 16.980 -99.200 -91.000 TRP6 18 1.020 -17.465 25.096 18.854 -99.200 -91.000 TYR 22 0.840 -16.235 34.325 8.713 -99.200 -91.000 TYR 32 0.840 -9.744 27.586 23.433 -99.200 -91.000 PHE 38 1.000 -17.125 30.281 19.503 -99.200 -91.000 PHE 51 1.000 -10.588 32.702 -8.439 -99.200 -91.000 TYR 54 0.840 -2.894 36.292 -11.672 -99.200 -91.000 TYR 59 0.840 -6.781 26.793 -12.922 -99.200 -91.000 TYR 65 0.840 -3.502 27.713 -14.709 -99.200 -91.000 TRP 74 1.040 3.840 35.060 -15.683 -99.200 -91.000 TRP6 74 1.020 5.349 34.917 -13.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9aA6 SER 17 HA -0.00 -0.07 0.19 -0.75 4.49 3.85 1o9aA6 SER 17 HB2 -0.00 -0.02 -0.13 -0.04 3.95 3.76 1o9aA6 SER 17 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 1o9aA6 LYS 18 H -0.00 0.15 0.07 -0.55 8.42 8.09 1o9aA6 LYS 18 HA 0.01 0.24 0.95 -0.75 4.32 4.77 1o9aA6 LYS 18 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1o9aA6 LYS 18 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1o9aA6 LYS 18 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 1o9aA6 LYS 18 HG3 0.01 0.09 -0.51 -0.04 1.46 1.01 1o9aA6 LYS 18 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1o9aA6 LYS 18 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1o9aA6 LYS 18 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1o9aA6 LYS 18 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1o9aA6 PRO 19 HA 0.00 0.12 0.44 -0.51 4.44 4.49 1o9aA6 PRO 19 HB2 0.05 0.05 -0.05 -0.04 2.28 2.29 1o9aA6 PRO 19 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 1o9aA6 PRO 19 HG2 0.05 -0.18 0.05 -0.04 2.03 1.91 1o9aA6 PRO 19 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 1o9aA6 PRO 19 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 1o9aA6 PRO 19 HD3 0.02 0.25 0.14 -0.04 3.65 4.02 1o9aA6 GLY 20 H 0.05 0.03 -0.08 -0.55 8.43 7.88 1o9aA6 GLY 20 HA2 0.03 0.23 0.42 -0.51 4.01 4.19 1o9aA6 GLY 20 HA3 0.06 -0.11 0.37 -0.51 4.01 3.82 1o9aA6 CYS 21 H 0.09 0.04 0.15 -0.55 8.50 8.23 1o9aA6 CYS 21 HA 0.18 -0.02 0.44 -0.75 4.58 4.42 1o9aA6 CYS 21 HB2 0.12 0.08 -0.06 -0.04 2.97 3.07 1o9aA6 CYS 21 HB3 0.18 -0.50 0.19 -0.04 2.97 2.81 1o9aA6 TYR 22 H 0.24 0.12 0.17 -0.55 8.29 8.26 1o9aA6 TYR 22 HA -0.10 0.06 0.95 -0.75 4.56 4.71 1o9aA6 TYR 22 HB2 -0.00 0.10 -0.03 -0.04 3.06 3.09 1o9aA6 TYR 22 HB3 0.05 -0.04 0.07 -0.04 2.98 3.03 1o9aA6 TYR 22 HD2 0.04 -0.09 -0.13 -0.04 7.15 6.93 1o9aA6 TYR 22 HE2 0.03 -0.05 -0.19 -0.04 6.85 6.60 1o9aA6 ASP 23 H -0.49 0.44 0.28 -0.55 8.40 8.09 1o9aA6 ASP 23 HA -0.61 0.09 0.55 -0.75 4.63 3.90 1o9aA6 ASP 23 HB2 -0.81 0.00 0.06 -0.04 2.71 1.92 1o9aA6 ASP 23 HB3 -0.56 0.38 0.24 -0.04 2.70 2.72 1o9aA6 ASN 24 H -0.03 0.13 0.13 -0.55 8.53 8.22 1o9aA6 ASN 24 HA -0.14 0.13 0.32 -0.75 4.76 4.33 1o9aA6 ASN 24 HB2 0.12 -0.02 0.15 -0.04 2.88 3.10 1o9aA6 ASN 24 HB3 0.05 -0.00 0.03 -0.04 2.79 2.83 1o9aA6 ASN 24 HD21 0.08 0.00 0.05 -0.04 7.03 7.12 1o9aA6 ASN 24 HD22 0.08 0.01 0.05 -0.04 7.74 7.83 1o9aA6 GLY 25 H -0.30 -0.14 -1.17 -0.55 8.43 6.27 1o9aA6 GLY 25 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.64 1o9aA6 GLY 25 HA3 0.01 0.15 0.55 -0.51 4.01 4.22 1o9aA6 LYS 26 H -0.26 -0.06 0.03 -0.55 8.42 7.57 1o9aA6 LYS 26 HA -0.42 0.26 0.95 -0.75 4.32 4.36 1o9aA6 LYS 26 HB2 -0.27 -0.07 -0.01 -0.04 1.87 1.48 1o9aA6 LYS 26 HB3 -0.99 0.04 -0.15 -0.04 1.79 0.65 1o9aA6 LYS 26 HG2 -0.57 0.03 0.07 -0.04 1.46 0.95 1o9aA6 LYS 26 HG3 -0.26 0.04 -0.09 -0.04 1.46 1.11 1o9aA6 LYS 26 HD2 -0.08 -0.04 -0.06 -0.04 1.69 1.47 1o9aA6 LYS 26 HD3 -0.32 0.03 -0.04 -0.04 1.68 1.30 1o9aA6 LYS 26 HE2 -0.16 0.03 -0.01 -0.04 2.99 2.80 1o9aA6 LYS 26 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1o9aA6 HIS 27 H -1.20 0.20 0.15 -0.55 8.41 7.02 1o9aA6 HIS 27 HA -0.26 0.03 1.00 -0.75 4.63 4.64 1o9aA6 HIS 27 HB2 -0.13 0.08 -0.02 -0.04 3.26 3.15 1o9aA6 HIS 27 HB3 0.01 0.05 0.06 -0.04 3.20 3.28 1o9aA6 HIS 27 HD2 -0.02 0.06 -0.02 -0.04 6.97 6.94 1o9aA6 HIS 27 HE1 -0.11 -0.00 0.04 -0.04 7.75 7.63 1o9aA6 TYR 28 H -0.21 0.25 0.15 -0.55 8.29 7.93 1o9aA6 TYR 28 HA -0.15 0.18 0.88 -0.75 4.56 4.72 1o9aA6 TYR 28 HB2 -0.63 -0.03 -0.09 -0.04 3.06 2.26 1o9aA6 TYR 28 HB3 -0.20 0.00 -0.01 -0.04 2.98 2.74 1o9aA6 TYR 28 HD2 -0.94 -0.01 -0.13 -0.04 7.15 6.02 1o9aA6 TYR 28 HE2 -0.71 -0.02 -0.11 -0.04 6.85 5.96 1o9aA6 GLN 29 H 0.10 0.11 0.10 -0.55 8.47 8.23 1o9aA6 GLN 29 HA 0.04 0.13 0.58 -0.75 4.36 4.36 1o9aA6 GLN 29 HB2 0.05 -0.02 0.13 -0.04 2.15 2.27 1o9aA6 GLN 29 HB3 0.04 0.03 0.07 -0.04 2.02 2.13 1o9aA6 GLN 29 HG2 0.08 -0.09 0.09 -0.04 2.40 2.44 1o9aA6 GLN 29 HG3 0.06 0.14 -0.14 -0.04 2.39 2.41 1o9aA6 GLN 29 HE21 0.04 0.08 -0.03 -0.04 6.97 7.03 1o9aA6 GLN 29 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.67 1o9aA6 ILE 30 H 0.06 0.12 0.12 -0.55 8.25 8.00 1o9aA6 ILE 30 HA 0.10 -0.06 0.23 -0.75 4.18 3.70 1o9aA6 ILE 30 HB 0.07 0.03 0.04 -0.04 1.89 1.98 1o9aA6 ILE 30 HG12 0.08 0.08 0.02 -0.04 1.49 1.62 1o9aA6 ILE 30 HG13 0.06 -0.13 0.12 -0.04 1.21 1.22 1o9aA6 ILE 30 HG23 0.11 0.05 -0.08 -0.04 0.93 0.96 1o9aA6 ILE 30 HD13 0.05 0.02 0.04 -0.04 0.88 0.94 1o9aA6 ASN 31 H 0.10 0.18 -0.04 -0.55 8.53 8.22 1o9aA6 ASN 31 HA 0.07 0.16 0.29 -0.75 4.76 4.53 1o9aA6 ASN 31 HB2 0.08 -0.06 -0.47 -0.04 2.88 2.38 1o9aA6 ASN 31 HB3 0.06 0.02 0.12 -0.04 2.79 2.94 1o9aA6 ASN 31 HD21 0.10 -0.03 -0.04 -0.04 7.03 7.01 1o9aA6 ASN 31 HD22 0.10 -0.01 0.01 -0.04 7.74 7.81 1o9aA6 GLN 32 H 0.10 0.25 -0.61 -0.55 8.47 7.66 1o9aA6 GLN 32 HA 0.07 0.08 0.57 -0.75 4.36 4.33 1o9aA6 GLN 32 HB2 0.10 0.28 -0.04 -0.04 2.15 2.45 1o9aA6 GLN 32 HB3 0.09 -0.08 -0.11 -0.04 2.02 1.88 1o9aA6 GLN 32 HG2 0.07 0.03 0.09 -0.04 2.40 2.54 1o9aA6 GLN 32 HG3 0.08 -0.02 -0.02 -0.04 2.39 2.40 1o9aA6 GLN 32 HE21 0.29 -0.02 0.00 -0.04 6.97 7.20 1o9aA6 GLN 32 HE22 0.04 0.14 0.05 -0.04 7.69 7.88 1o9aA6 GLN 33 H 0.05 0.14 0.22 -0.55 8.47 8.33 1o9aA6 GLN 33 HA 0.01 0.39 1.11 -0.75 4.36 5.11 1o9aA6 GLN 33 HB2 -0.05 -0.07 0.03 -0.04 2.15 2.02 1o9aA6 GLN 33 HB3 -0.17 0.03 0.08 -0.04 2.02 1.93 1o9aA6 GLN 33 HG2 -0.07 -0.01 -0.07 -0.04 2.40 2.20 1o9aA6 GLN 33 HG3 -0.03 0.02 -0.33 -0.04 2.39 2.01 1o9aA6 GLN 33 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1o9aA6 GLN 33 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 1o9aA6 TRP 34 H -0.52 0.40 0.30 -0.55 7.97 7.60 1o9aA6 TRP 34 HA -0.24 0.11 0.63 -0.75 4.62 4.36 1o9aA6 TRP 34 HB2 -0.35 0.04 -0.02 -0.04 3.23 2.85 1o9aA6 TRP 34 HB3 -1.10 0.11 -0.23 -0.04 3.23 1.97 1o9aA6 TRP 34 HD1 -0.12 0.07 -0.30 -0.04 7.22 6.83 1o9aA6 TRP 34 HE1 -0.23 -0.05 -0.08 -0.04 10.20 9.80 1o9aA6 TRP 34 HE3 -0.53 -0.09 -0.54 -0.04 7.59 6.39 1o9aA6 TRP 34 HZ2 -1.44 -0.02 -0.12 -0.04 7.44 5.82 1o9aA6 TRP 34 HZ3 -0.22 0.10 0.00 -0.04 7.13 6.97 1o9aA6 TRP 34 HH2 -0.38 -0.07 -0.18 -0.04 7.19 6.52 1o9aA6 GLU 35 H 0.03 0.18 0.11 -0.55 8.60 8.38 1o9aA6 GLU 35 HA -0.15 0.14 0.65 -0.75 4.29 4.16 1o9aA6 GLU 35 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 1o9aA6 GLU 35 HB3 -0.02 0.01 -0.12 -0.04 1.99 1.82 1o9aA6 GLU 35 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.17 1o9aA6 GLU 35 HG3 -0.08 -0.05 -0.14 -0.04 2.34 2.03 1o9aA6 ARG 36 H -0.12 0.62 0.27 -0.55 8.46 8.68 1o9aA6 ARG 36 HA 0.07 0.14 0.85 -0.75 4.34 4.64 1o9aA6 ARG 36 HB2 0.12 0.02 0.02 -0.04 1.90 2.03 1o9aA6 ARG 36 HB3 0.22 -0.01 -0.19 -0.04 1.80 1.78 1o9aA6 ARG 36 HG2 -0.24 0.02 -0.01 -0.04 1.67 1.39 1o9aA6 ARG 36 HG3 -0.04 0.04 0.01 -0.04 1.67 1.63 1o9aA6 ARG 36 HD2 0.22 -0.07 -0.07 -0.04 3.22 3.25 1o9aA6 ARG 36 HD3 0.08 -0.01 -0.12 -0.04 3.22 3.12 1o9aA6 THR 37 H 0.06 0.16 0.12 -0.55 8.28 8.07 1o9aA6 THR 37 HA 0.04 0.26 0.79 -0.75 4.39 4.72 1o9aA6 THR 37 HB 0.03 0.01 -0.05 -0.04 4.32 4.26 1o9aA6 THR 37 HG23 -0.00 -0.05 -0.41 -0.04 1.22 0.72 1o9aA6 TYR 38 H 0.10 0.73 0.31 -0.55 8.29 8.88 1o9aA6 TYR 38 HA 0.01 0.16 0.90 -0.75 4.56 4.88 1o9aA6 TYR 38 HB2 0.01 0.06 -0.05 -0.04 3.06 3.04 1o9aA6 TYR 38 HB3 -0.01 0.04 0.11 -0.04 2.98 3.08 1o9aA6 TYR 38 HD2 0.00 -0.01 0.00 -0.04 7.15 7.11 1o9aA6 TYR 38 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1o9aA6 LEU 39 H -0.32 0.24 0.10 -0.55 8.37 7.84 1o9aA6 LEU 39 HA -0.32 0.07 0.36 -0.75 4.35 3.70 1o9aA6 LEU 39 HB2 -0.53 0.02 0.09 -0.04 1.64 1.18 1o9aA6 LEU 39 HB3 -1.56 -0.03 -0.41 -0.04 1.64 -0.40 1o9aA6 LEU 39 HG -0.20 0.00 -0.27 -0.04 1.64 1.14 1o9aA6 LEU 39 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.77 1o9aA6 LEU 39 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 1o9aA6 GLY 40 H -0.12 -0.06 -1.35 -0.55 8.43 6.36 1o9aA6 GLY 40 HA2 -0.08 0.23 0.78 -0.51 4.01 4.42 1o9aA6 GLY 40 HA3 -0.06 -0.01 0.17 -0.51 4.01 3.61 1o9aA6 ASN 41 H -0.03 0.53 0.16 -0.55 8.53 8.65 1o9aA6 ASN 41 HA -0.00 0.20 0.97 -0.75 4.76 5.17 1o9aA6 ASN 41 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 1o9aA6 ASN 41 HB3 0.04 -0.02 -0.09 -0.04 2.79 2.68 1o9aA6 ASN 41 HD21 -0.02 -0.02 -0.20 -0.04 7.03 6.74 1o9aA6 ASN 41 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 1o9aA6 ALA 42 H 0.00 0.20 0.13 -0.55 8.40 8.18 1o9aA6 ALA 42 HA 0.01 0.18 0.64 -0.75 4.34 4.41 1o9aA6 ALA 42 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1o9aA6 LEU 43 H -0.01 0.66 0.35 -0.55 8.37 8.82 1o9aA6 LEU 43 HA -0.06 0.08 0.88 -0.75 4.35 4.50 1o9aA6 LEU 43 HB2 -0.09 -0.02 -0.32 -0.04 1.64 1.17 1o9aA6 LEU 43 HB3 -0.05 -0.17 -0.98 -0.04 1.64 0.40 1o9aA6 LEU 43 HG 0.03 -0.10 -0.41 -0.04 1.64 1.12 1o9aA6 LEU 43 HD13 0.07 0.07 0.11 -0.04 0.93 1.13 1o9aA6 LEU 43 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1o9aA6 VAL 44 H -0.12 0.50 0.19 -0.55 8.24 8.26 1o9aA6 VAL 44 HA -0.30 0.17 0.79 -0.75 4.13 4.03 1o9aA6 VAL 44 HB -0.20 -0.02 -0.05 -0.04 2.12 1.81 1o9aA6 VAL 44 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1o9aA6 VAL 44 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.76 1o9aA6 CYS 45 H -0.89 0.57 0.39 -0.55 8.50 8.03 1o9aA6 CYS 45 HA -0.45 0.38 0.99 -0.75 4.58 4.75 1o9aA6 CYS 45 HB2 -3.14 -0.05 0.01 -0.04 2.97 -0.26 1o9aA6 CYS 45 HB3 -0.69 -0.05 -0.24 -0.04 2.97 1.95 1o9aA6 THR 46 H -0.34 0.52 0.15 -0.55 8.28 8.06 1o9aA6 THR 46 HA -0.21 0.23 0.87 -0.75 4.39 4.53 1o9aA6 THR 46 HB -0.28 -0.02 0.20 -0.04 4.32 4.18 1o9aA6 THR 46 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 1o9aA6 CYS 47 H 0.30 0.45 0.03 -0.55 8.50 8.74 1o9aA6 CYS 47 HA 0.18 0.00 0.35 -0.75 4.58 4.36 1o9aA6 CYS 47 HB2 0.24 -0.11 -0.01 -0.04 2.97 3.05 1o9aA6 CYS 47 HB3 0.46 0.20 0.05 -0.04 2.97 3.64 1o9aA6 TYR 48 H 0.17 -0.09 0.18 -0.55 8.29 8.00 1o9aA6 TYR 48 HA 0.10 0.13 0.85 -0.75 4.56 4.88 1o9aA6 TYR 48 HB2 0.10 0.07 -0.11 -0.04 3.06 3.08 1o9aA6 TYR 48 HB3 0.07 -0.03 0.08 -0.04 2.98 3.06 1o9aA6 TYR 48 HD2 0.07 0.10 -0.08 -0.04 7.15 7.20 1o9aA6 TYR 48 HE2 0.03 -0.08 -0.03 -0.04 6.85 6.73 1o9aA6 GLY 49 H 0.21 -0.16 0.12 -0.55 8.43 8.06 1o9aA6 GLY 49 HA2 0.12 0.14 0.51 -0.51 4.01 4.26 1o9aA6 GLY 49 HA3 0.14 -0.10 0.46 -0.51 4.01 3.99 1o9aA6 GLY 50 H 0.13 0.16 -0.03 -0.55 8.43 8.14 1o9aA6 GLY 50 HA2 0.08 0.26 0.96 -0.51 4.01 4.80 1o9aA6 GLY 50 HA3 0.07 0.10 0.29 -0.51 4.01 3.96 1o9aA6 SER 51 H 0.06 0.25 0.15 -0.55 8.46 8.37 1o9aA6 SER 51 HA 0.06 0.15 0.52 -0.75 4.49 4.47 1o9aA6 SER 51 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 1o9aA6 SER 51 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 1o9aA6 ARG 52 H 0.10 0.04 -0.61 -0.55 8.46 7.44 1o9aA6 ARG 52 HA 0.05 0.12 0.41 -0.75 4.34 4.17 1o9aA6 ARG 52 HB2 0.20 -0.02 -0.20 -0.04 1.90 1.84 1o9aA6 ARG 52 HB3 0.04 0.04 0.00 -0.04 1.80 1.84 1o9aA6 ARG 52 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.60 1o9aA6 ARG 52 HG3 0.04 -0.14 -0.05 -0.04 1.67 1.49 1o9aA6 ARG 52 HD2 0.10 0.18 -0.03 -0.04 3.22 3.42 1o9aA6 ARG 52 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1o9aA6 GLY 53 H 0.15 0.11 -0.55 -0.55 8.43 7.59 1o9aA6 GLY 53 HA2 -0.00 0.12 0.27 -0.51 4.01 3.88 1o9aA6 GLY 53 HA3 0.17 0.01 0.24 -0.51 4.01 3.91 1o9aA6 PHE 54 H -0.49 0.21 0.14 -0.55 8.34 7.65 1o9aA6 PHE 54 HA -0.15 0.32 0.78 -0.75 4.62 4.81 1o9aA6 PHE 54 HB2 -0.03 -0.01 -0.32 -0.04 3.15 2.75 1o9aA6 PHE 54 HB3 0.25 -0.13 -0.19 -0.04 3.06 2.95 1o9aA6 PHE 54 HD2 0.07 -0.06 -0.24 -0.04 7.28 7.02 1o9aA6 PHE 54 HE2 0.09 0.14 -0.01 -0.04 7.38 7.55 1o9aA6 PHE 54 HZ 0.06 -0.03 0.05 -0.04 7.32 7.37 1o9aA6 ASN 55 H -0.10 0.40 0.09 -0.55 8.53 8.37 1o9aA6 ASN 55 HA -0.05 0.15 0.89 -0.75 4.76 4.99 1o9aA6 ASN 55 HB2 0.18 0.05 0.03 -0.04 2.88 3.09 1o9aA6 ASN 55 HB3 0.04 0.00 0.08 -0.04 2.79 2.87 1o9aA6 ASN 55 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1o9aA6 ASN 55 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 1o9aA6 CYS 56 H -0.09 0.20 0.16 -0.55 8.50 8.22 1o9aA6 CYS 56 HA -0.21 0.36 0.91 -0.75 4.58 4.89 1o9aA6 CYS 56 HB2 -0.12 -0.02 -0.03 -0.04 2.97 2.76 1o9aA6 CYS 56 HB3 -0.16 0.05 -0.28 -0.04 2.97 2.54 1o9aA6 GLU 57 H -0.14 0.64 0.14 -0.55 8.60 8.70 1o9aA6 GLU 57 HA -0.06 0.09 0.81 -0.75 4.29 4.38 1o9aA6 GLU 57 HB2 -0.06 0.03 0.00 -0.04 2.09 2.02 1o9aA6 GLU 57 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.97 1o9aA6 GLU 57 HG2 -0.04 0.02 0.07 -0.04 2.34 2.35 1o9aA6 GLU 57 HG3 -0.04 -0.02 -0.34 -0.04 2.34 1.89 1o9aA6 SER 58 H -0.02 0.12 0.10 -0.55 8.46 8.11 1o9aA6 SER 58 HA -0.02 -0.01 0.29 -0.75 4.49 4.00 1o9aA6 SER 58 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1o9aA6 SER 58 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.89 1o9aA6 LYS 59 H -0.03 0.52 0.46 -0.55 8.42 8.81 1o9aA6 LYS 59 HA -0.03 0.19 0.82 -0.75 4.32 4.54 1o9aA6 LYS 59 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 1o9aA6 LYS 59 HB3 -0.05 -0.11 0.12 -0.04 1.79 1.71 1o9aA6 LYS 59 HG2 -0.03 -0.08 -0.10 -0.04 1.46 1.21 1o9aA6 LYS 59 HG3 -0.02 -0.09 -0.21 -0.04 1.46 1.10 1o9aA6 LYS 59 HD2 -0.01 0.22 -0.60 -0.04 1.69 1.26 1o9aA6 LYS 59 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1o9aA6 LYS 59 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1o9aA6 LYS 59 HE3 -0.02 -0.08 -0.11 -0.04 2.99 2.74 1o9aA6 PRO 60 HA -0.00 -0.02 0.46 -0.51 4.44 4.36 1o9aA6 PRO 60 HB2 -0.01 0.05 0.18 -0.04 2.28 2.46 1o9aA6 PRO 60 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1o9aA6 PRO 60 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1o9aA6 PRO 60 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1o9aA6 PRO 60 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 1o9aA6 PRO 60 HD3 -0.03 0.18 0.29 -0.04 3.65 4.05 1o9aA6 GLU 61 H -0.00 0.09 0.24 -0.55 8.60 8.38 1o9aA6 GLU 61 HA -0.00 0.11 0.39 -0.75 4.29 4.04 1o9aA6 GLU 61 HB2 0.00 -0.22 0.11 -0.04 2.09 1.95 1o9aA6 GLU 61 HB3 0.00 0.09 0.12 -0.04 1.99 2.16 1o9aA6 GLU 61 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 1o9aA6 GLU 61 HG3 0.01 -0.08 -0.33 -0.04 2.34 1.90 1o9aA6 ALA 62 H 0.00 0.05 0.15 -0.55 8.40 8.06 1o9aA6 ALA 62 HA 0.00 0.27 0.87 -0.75 4.34 4.73 1o9aA6 ALA 62 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1o9aA6 GLU 63 H 0.01 -0.03 0.03 -0.55 8.60 8.06 1o9aA6 GLU 63 HA 0.01 0.27 0.91 -0.75 4.29 4.73 1o9aA6 GLU 63 HB2 0.00 -0.06 0.12 -0.04 2.09 2.12 1o9aA6 GLU 63 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1o9aA6 GLU 63 HG2 0.01 0.03 -0.15 -0.04 2.34 2.19 1o9aA6 GLU 63 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1o9aA6 GLU 64 H 0.02 0.26 -0.24 -0.55 8.60 8.09 1o9aA6 GLU 64 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 1o9aA6 GLU 64 HB2 0.02 0.07 0.08 -0.04 2.09 2.21 1o9aA6 GLU 64 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1o9aA6 GLU 64 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1o9aA6 GLU 64 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 1o9aA6 THR 65 H 0.04 0.14 0.28 -0.55 8.28 8.19 1o9aA6 THR 65 HA 0.07 0.12 0.94 -0.75 4.39 4.76 1o9aA6 THR 65 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 1o9aA6 THR 65 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1o9aA6 CYS 66 H 0.14 0.68 0.20 -0.55 8.50 8.97 1o9aA6 CYS 66 HA 0.13 0.14 0.85 -0.75 4.58 4.95 1o9aA6 CYS 66 HB2 0.16 0.05 -0.15 -0.04 2.97 2.99 1o9aA6 CYS 66 HB3 0.10 -0.03 -0.09 -0.04 2.97 2.91 1o9aA6 PHE 67 H 0.24 0.19 0.13 -0.55 8.34 8.34 1o9aA6 PHE 67 HA 0.02 0.21 0.97 -0.75 4.62 5.07 1o9aA6 PHE 67 HB2 -0.01 0.02 -0.03 -0.04 3.15 3.09 1o9aA6 PHE 67 HB3 0.03 -0.01 0.11 -0.04 3.06 3.14 1o9aA6 PHE 67 HD2 -0.02 0.01 -0.20 -0.04 7.28 7.04 1o9aA6 PHE 67 HE2 -0.02 0.01 -0.16 -0.04 7.38 7.17 1o9aA6 PHE 67 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 1o9aA6 ASP 68 H -0.34 0.73 0.29 -0.55 8.40 8.54 1o9aA6 ASP 68 HA -0.15 0.19 0.93 -0.75 4.63 4.84 1o9aA6 ASP 68 HB2 0.29 0.09 -0.05 -0.04 2.71 3.00 1o9aA6 ASP 68 HB3 0.05 -0.08 0.16 -0.04 2.70 2.79 1o9aA6 LYS 69 H -0.28 0.32 0.11 -0.55 8.42 8.02 1o9aA6 LYS 69 HA -0.37 0.11 0.62 -0.75 4.32 3.92 1o9aA6 LYS 69 HB2 0.02 0.06 0.18 -0.04 1.87 2.09 1o9aA6 LYS 69 HB3 0.38 0.04 0.05 -0.04 1.79 2.21 1o9aA6 LYS 69 HG2 -0.25 0.00 -0.06 -0.04 1.46 1.11 1o9aA6 LYS 69 HG3 -0.03 0.04 0.02 -0.04 1.46 1.46 1o9aA6 LYS 69 HD2 0.13 0.04 0.04 -0.04 1.69 1.86 1o9aA6 LYS 69 HD3 -0.10 -0.05 0.05 -0.04 1.68 1.55 1o9aA6 LYS 69 HE2 0.11 0.04 0.15 -0.04 2.99 3.25 1o9aA6 LYS 69 HE3 0.16 -0.02 0.03 -0.04 2.99 3.11 1o9aA6 TYR 70 H 0.12 -0.01 -0.71 -0.55 8.29 7.13 1o9aA6 TYR 70 HA -0.05 0.20 0.65 -0.75 4.56 4.61 1o9aA6 TYR 70 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1o9aA6 TYR 70 HB3 -0.03 0.12 0.04 -0.04 2.98 3.07 1o9aA6 TYR 70 HD2 -0.11 -0.09 0.01 -0.04 7.15 6.92 1o9aA6 TYR 70 HE2 -0.16 0.00 -0.02 -0.04 6.85 6.63 1o9aA6 THR 71 H 0.01 -0.02 -0.08 -0.55 8.28 7.64 1o9aA6 THR 71 HA 0.04 0.24 0.71 -0.75 4.39 4.62 1o9aA6 THR 71 HB 0.03 0.03 0.04 -0.04 4.32 4.39 1o9aA6 THR 71 HG23 0.10 0.02 -0.12 -0.04 1.22 1.18 1o9aA6 GLY 72 H -0.07 -0.08 0.10 -0.55 8.43 7.83 1o9aA6 GLY 72 HA2 0.08 0.09 0.43 -0.51 4.01 4.11 1o9aA6 GLY 72 HA3 0.18 -0.00 0.33 -0.51 4.01 4.01 1o9aA6 ASN 73 H -0.17 0.22 0.09 -0.55 8.53 8.13 1o9aA6 ASN 73 HA -0.09 0.23 0.90 -0.75 4.76 5.05 1o9aA6 ASN 73 HB2 -0.36 -0.07 -0.08 -0.04 2.88 2.33 1o9aA6 ASN 73 HB3 -0.35 0.04 0.06 -0.04 2.79 2.49 1o9aA6 ASN 73 HD21 -0.05 -0.04 -0.09 -0.04 7.03 6.81 1o9aA6 ASN 73 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.66 1o9aA6 THR 74 H -0.32 0.22 0.17 -0.55 8.28 7.81 1o9aA6 THR 74 HA -0.23 0.17 1.01 -0.75 4.39 4.58 1o9aA6 THR 74 HB -0.10 0.02 -0.03 -0.04 4.32 4.17 1o9aA6 THR 74 HG23 0.02 0.00 -0.10 -0.04 1.22 1.11 1o9aA6 TYR 75 H -0.00 0.45 0.28 -0.55 8.29 8.47 1o9aA6 TYR 75 HA -0.03 0.20 0.83 -0.75 4.56 4.80 1o9aA6 TYR 75 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.94 1o9aA6 TYR 75 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 1o9aA6 TYR 75 HD2 -0.13 0.16 -0.10 -0.04 7.15 7.04 1o9aA6 TYR 75 HE2 -0.49 -0.04 -0.14 -0.04 6.85 6.14 1o9aA6 ARG 76 H 0.14 0.17 0.10 -0.55 8.46 8.32 1o9aA6 ARG 76 HA 0.07 0.22 1.00 -0.75 4.34 4.87 1o9aA6 ARG 76 HB2 0.05 -0.04 -0.05 -0.04 1.90 1.81 1o9aA6 ARG 76 HB3 0.05 0.11 -0.15 -0.04 1.80 1.77 1o9aA6 ARG 76 HG2 0.03 0.05 -0.08 -0.04 1.67 1.63 1o9aA6 ARG 76 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 1o9aA6 ARG 76 HD2 0.03 -0.13 0.17 -0.04 3.22 3.25 1o9aA6 ARG 76 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 1o9aA6 VAL 77 H 0.05 0.36 0.13 -0.55 8.24 8.23 1o9aA6 VAL 77 HA 0.05 -0.02 0.24 -0.75 4.13 3.64 1o9aA6 VAL 77 HB 0.03 -0.00 0.19 -0.04 2.12 2.30 1o9aA6 VAL 77 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.92 1o9aA6 VAL 77 HG23 0.03 -0.06 -0.05 -0.04 0.95 0.83 1o9aA6 GLY 78 H 0.04 0.23 0.29 -0.55 8.43 8.45 1o9aA6 GLY 78 HA2 0.03 0.17 0.94 -0.51 4.01 4.64 1o9aA6 GLY 78 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 1o9aA6 ASP 79 H 0.05 0.20 0.31 -0.55 8.40 8.42 1o9aA6 ASP 79 HA 0.05 0.18 0.89 -0.75 4.63 5.00 1o9aA6 ASP 79 HB2 0.10 0.03 -0.05 -0.04 2.71 2.75 1o9aA6 ASP 79 HB3 0.14 -0.02 -0.03 -0.04 2.70 2.74 1o9aA6 THR 80 H 0.07 0.24 0.23 -0.55 8.28 8.27 1o9aA6 THR 80 HA 0.02 0.08 1.01 -0.75 4.39 4.75 1o9aA6 THR 80 HB -0.05 0.10 0.05 -0.04 4.32 4.38 1o9aA6 THR 80 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 1o9aA6 TYR 81 H -0.23 0.61 0.28 -0.55 8.29 8.40 1o9aA6 TYR 81 HA -0.01 0.09 0.64 -0.75 4.56 4.52 1o9aA6 TYR 81 HB2 0.02 0.01 0.01 -0.04 3.06 3.06 1o9aA6 TYR 81 HB3 -0.00 0.05 -0.23 -0.04 2.98 2.75 1o9aA6 TYR 81 HD2 -0.25 -0.02 -0.31 -0.04 7.15 6.52 1o9aA6 TYR 81 HE2 -0.43 -0.04 -0.22 -0.04 6.85 6.12 1o9aA6 GLU 82 H 0.10 0.18 0.13 -0.55 8.60 8.47 1o9aA6 GLU 82 HA -0.11 0.19 1.06 -0.75 4.29 4.67 1o9aA6 GLU 82 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1o9aA6 GLU 82 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.90 1o9aA6 GLU 82 HG2 -0.07 0.06 -0.20 -0.04 2.34 2.10 1o9aA6 GLU 82 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1o9aA6 ARG 83 H -0.03 0.67 0.36 -0.55 8.46 8.90 1o9aA6 ARG 83 HA 0.10 0.17 0.85 -0.75 4.34 4.71 1o9aA6 ARG 83 HB2 0.16 -0.07 0.00 -0.04 1.90 1.95 1o9aA6 ARG 83 HB3 0.14 0.11 0.00 -0.04 1.80 2.01 1o9aA6 ARG 83 HG2 0.37 -0.05 -0.56 -0.04 1.67 1.38 1o9aA6 ARG 83 HG3 0.31 -0.09 -0.14 -0.04 1.67 1.71 1o9aA6 ARG 83 HD2 0.13 -0.03 -0.00 -0.04 3.22 3.28 1o9aA6 ARG 83 HD3 0.12 0.06 0.19 -0.04 3.22 3.55 1o9aA6 PRO 84 HA 0.18 -0.13 0.76 -0.51 4.44 4.74 1o9aA6 PRO 84 HB2 0.10 0.03 0.05 -0.04 2.28 2.43 1o9aA6 PRO 84 HB3 0.08 -0.00 0.10 -0.04 2.02 2.16 1o9aA6 PRO 84 HG2 0.08 0.04 -0.00 -0.04 2.03 2.11 1o9aA6 PRO 84 HG3 0.07 0.05 0.05 -0.04 2.03 2.15 1o9aA6 PRO 84 HD2 0.09 0.11 0.22 -0.04 3.68 4.07 1o9aA6 PRO 84 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1o9aA6 LYS 85 H 0.26 0.63 0.17 -0.55 8.42 8.93 1o9aA6 LYS 85 HA 0.12 0.09 0.47 -0.75 4.32 4.24 1o9aA6 LYS 85 HB2 -0.12 0.24 -0.13 -0.04 1.87 1.82 1o9aA6 LYS 85 HB3 -0.28 -0.08 -0.12 -0.04 1.79 1.27 1o9aA6 LYS 85 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.31 1o9aA6 LYS 85 HG3 0.13 0.03 0.00 -0.04 1.46 1.58 1o9aA6 LYS 85 HD2 -0.65 0.01 -0.08 -0.04 1.69 0.93 1o9aA6 LYS 85 HD3 -1.18 -0.05 -0.14 -0.04 1.68 0.27 1o9aA6 LYS 85 HE2 -0.04 -0.05 -0.19 -0.04 2.99 2.67 1o9aA6 LYS 85 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.86 1o9aA6 ASP 86 H 0.09 0.23 0.07 -0.55 8.40 8.24 1o9aA6 ASP 86 HA 0.07 0.07 0.42 -0.75 4.63 4.43 1o9aA6 ASP 86 HB2 0.18 0.15 -0.21 -0.04 2.71 2.78 1o9aA6 ASP 86 HB3 0.12 0.03 0.08 -0.04 2.70 2.89 1o9aA6 SER 87 H 0.16 0.28 0.16 -0.55 8.46 8.51 1o9aA6 SER 87 HA 0.07 0.08 0.34 -0.75 4.49 4.23 1o9aA6 SER 87 HB2 0.07 -0.07 -0.28 -0.04 3.95 3.63 1o9aA6 SER 87 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 1o9aA6 MET 88 H 0.19 0.10 0.21 -0.55 8.47 8.42 1o9aA6 MET 88 HA 0.02 0.27 0.91 -0.75 4.52 4.97 1o9aA6 MET 88 HB2 -0.16 -0.08 0.12 -0.04 2.15 1.99 1o9aA6 MET 88 HB3 -0.04 0.07 0.08 -0.04 2.03 2.10 1o9aA6 MET 88 HG2 0.26 -0.07 0.21 -0.04 2.63 2.99 1o9aA6 MET 88 HG3 0.36 0.01 -0.00 -0.04 2.56 2.89 1o9aA6 MET 88 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1o9aA6 ILE 89 H -0.11 0.18 0.12 -0.55 8.25 7.89 1o9aA6 ILE 89 HA 0.13 0.07 0.99 -0.75 4.18 4.61 1o9aA6 ILE 89 HB 0.02 0.06 -0.06 -0.04 1.89 1.87 1o9aA6 ILE 89 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.35 1o9aA6 ILE 89 HG13 -0.08 -0.05 -0.41 -0.04 1.21 0.63 1o9aA6 ILE 89 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1o9aA6 ILE 89 HD13 0.01 -0.00 -0.42 -0.04 0.88 0.43 1o9aA6 TRP 90 H 0.28 0.54 0.23 -0.55 7.97 8.48 1o9aA6 TRP 90 HA -0.09 0.01 1.04 -0.75 4.62 4.82 1o9aA6 TRP 90 HB2 -0.15 0.14 0.09 -0.04 3.23 3.27 1o9aA6 TRP 90 HB3 -0.16 0.04 -0.14 -0.04 3.23 2.92 1o9aA6 TRP 90 HD1 -0.04 -0.07 -0.30 -0.04 7.22 6.77 1o9aA6 TRP 90 HE1 -0.02 0.06 -0.08 -0.04 10.20 10.12 1o9aA6 TRP 90 HE3 -0.11 -0.01 -0.92 -0.04 7.59 6.51 1o9aA6 TRP 90 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 1o9aA6 TRP 90 HZ3 -0.06 0.13 -0.06 -0.04 7.13 7.09 1o9aA6 TRP 90 HH2 -0.03 0.02 -0.04 -0.04 7.19 7.11 1o9aA6 ASP 91 H -0.04 0.34 0.07 -0.55 8.40 8.22 1o9aA6 ASP 91 HA -0.13 0.10 0.87 -0.75 4.63 4.72 1o9aA6 ASP 91 HB2 -0.08 -0.03 -0.00 -0.04 2.71 2.55 1o9aA6 ASP 91 HB3 -0.09 -0.01 0.13 -0.04 2.70 2.69 1o9aA6 CYS 92 H -0.28 0.27 -0.16 -0.55 8.50 7.78 1o9aA6 CYS 92 HA -0.17 -0.18 0.61 -0.75 4.58 4.09 1o9aA6 CYS 92 HB2 -0.36 0.01 0.06 -0.04 2.97 2.64 1o9aA6 CYS 92 HB3 -1.12 -0.02 -0.04 -0.04 2.97 1.75 1o9aA6 THR 93 H -0.15 0.77 0.46 -0.55 8.28 8.82 1o9aA6 THR 93 HA -0.14 0.08 1.06 -0.75 4.39 4.63 1o9aA6 THR 93 HB -0.04 0.02 -0.01 -0.04 4.32 4.24 1o9aA6 THR 93 HG23 -0.08 0.04 -0.06 -0.04 1.22 1.08 1o9aA6 CYS 94 H -0.01 0.53 0.33 -0.55 8.50 8.81 1o9aA6 CYS 94 HA 0.02 -0.02 0.79 -0.75 4.58 4.62 1o9aA6 CYS 94 HB2 0.05 0.19 0.15 -0.04 2.97 3.32 1o9aA6 CYS 94 HB3 0.07 0.02 -0.11 -0.04 2.97 2.91 1o9aA6 ILE 95 H 0.02 0.12 0.12 -0.55 8.25 7.97 1o9aA6 ILE 95 HA 0.02 0.24 0.88 -0.75 4.18 4.56 1o9aA6 ILE 95 HB 0.01 -0.09 0.01 -0.04 1.89 1.78 1o9aA6 ILE 95 HG12 0.00 -0.03 0.25 -0.04 1.49 1.67 1o9aA6 ILE 95 HG13 0.00 0.06 0.05 -0.04 1.21 1.28 1o9aA6 ILE 95 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1o9aA6 ILE 95 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.57 1o9aA6 GLY 96 H 0.03 0.16 -0.11 -0.55 8.43 7.96 1o9aA6 GLY 96 HA2 0.03 0.25 0.39 -0.51 4.01 4.17 1o9aA6 GLY 96 HA3 0.04 -0.06 0.25 -0.51 4.01 3.73 1o9aA6 ALA 97 H 0.02 0.31 -1.02 -0.55 8.40 7.16 1o9aA6 ALA 97 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1o9aA6 ALA 97 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1o9aA6 GLY 98 H 0.02 0.31 -0.19 -0.55 8.43 8.02 1o9aA6 GLY 98 HA2 0.01 0.04 0.21 -0.51 4.01 3.77 1o9aA6 GLY 98 HA3 0.01 0.17 0.38 -0.51 4.01 4.06 1o9aA6 ARG 99 H 0.02 0.10 0.21 -0.55 8.46 8.23 1o9aA6 ARG 99 HA 0.02 0.04 0.39 -0.75 4.34 4.03 1o9aA6 ARG 99 HB2 0.01 0.37 0.15 -0.04 1.90 2.38 1o9aA6 ARG 99 HB3 0.01 0.01 0.23 -0.04 1.80 2.01 1o9aA6 ARG 99 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.53 1o9aA6 ARG 99 HG3 0.01 0.05 -0.13 -0.04 1.67 1.56 1o9aA6 ARG 99 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1o9aA6 ARG 99 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1o9aA6 GLY 100 H 0.03 0.06 0.10 -0.55 8.43 8.08 1o9aA6 GLY 100 HA2 0.04 0.24 0.68 -0.51 4.01 4.46 1o9aA6 GLY 100 HA3 0.04 0.03 0.31 -0.51 4.01 3.89 1o9aA6 ARG 101 H 0.02 -0.10 -0.33 -0.55 8.46 7.50 1o9aA6 ARG 101 HA 0.02 0.26 0.32 -0.75 4.34 4.19 1o9aA6 ARG 101 HB2 0.01 0.04 -0.18 -0.04 1.90 1.73 1o9aA6 ARG 101 HB3 0.01 -0.18 -0.06 -0.04 1.80 1.53 1o9aA6 ARG 101 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 1o9aA6 ARG 101 HG3 0.01 0.09 -0.07 -0.04 1.67 1.66 1o9aA6 ARG 101 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 1o9aA6 ARG 101 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 1o9aA6 ILE 102 H 0.03 0.68 -0.14 -0.55 8.25 8.27 1o9aA6 ILE 102 HA 0.02 -0.10 0.57 -0.75 4.18 3.91 1o9aA6 ILE 102 HB 0.06 -0.09 -0.04 -0.04 1.89 1.77 1o9aA6 ILE 102 HG12 -0.00 -0.01 -0.17 -0.04 1.49 1.26 1o9aA6 ILE 102 HG13 -0.02 0.13 -0.52 -0.04 1.21 0.76 1o9aA6 ILE 102 HG23 0.04 0.03 0.11 -0.04 0.93 1.07 1o9aA6 ILE 102 HD13 0.06 -0.02 -0.27 -0.04 0.88 0.61 1o9aA6 SER 103 H -0.01 0.24 0.35 -0.55 8.46 8.49 1o9aA6 SER 103 HA -0.01 0.09 0.67 -0.75 4.49 4.48 1o9aA6 SER 103 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 1o9aA6 SER 103 HB3 -0.01 0.02 0.14 -0.04 3.93 4.03 1o9aA6 CYS 104 H -0.03 0.25 0.14 -0.55 8.50 8.31 1o9aA6 CYS 104 HA -0.07 0.04 0.95 -0.75 4.58 4.75 1o9aA6 CYS 104 HB2 -0.18 0.04 0.09 -0.04 2.97 2.87 1o9aA6 CYS 104 HB3 -0.26 0.01 -0.05 -0.04 2.97 2.62 1o9aA6 THR 105 H 0.07 0.22 -0.08 -0.55 8.28 7.94 1o9aA6 THR 105 HA 0.25 0.18 0.92 -0.75 4.39 4.99 1o9aA6 THR 105 HB -0.02 0.10 -0.05 -0.04 4.32 4.31 1o9aA6 THR 105 HG23 -0.04 -0.05 0.07 -0.04 1.22 1.16 1o9aA6 ILE 106 H -0.23 0.14 0.16 -0.55 8.25 7.77 1o9aA6 ILE 106 HA -1.11 0.10 0.65 -0.75 4.18 3.06 1o9aA6 ILE 106 HB -0.97 0.02 0.13 -0.04 1.89 1.03 1o9aA6 ILE 106 HG12 -4.31 0.02 -0.06 -0.04 1.49 -2.90 1o9aA6 ILE 106 HG13 -1.05 0.03 0.01 -0.04 1.21 0.16 1o9aA6 ILE 106 HG23 -0.40 0.00 -0.16 -0.04 0.93 0.33 1o9aA6 ILE 106 HD13 -0.94 0.01 0.00 -0.04 0.88 -0.09 1o9aA6 ALA 107 H -0.48 0.39 0.20 -0.55 8.40 7.97 1o9aA6 ALA 107 HA -0.18 0.10 0.47 -0.75 4.34 3.97 1o9aA6 ALA 107 HB3 -0.12 0.02 0.00 -0.04 1.41 1.27 1o9aA6 ASN 108 H -0.22 0.11 0.07 -0.55 8.53 7.95 1o9aA6 ASN 108 HA -0.12 0.02 0.55 -0.75 4.76 4.45 1o9aA6 ASN 108 HB2 -0.17 -0.06 0.17 -0.04 2.88 2.78 1o9aA6 ASN 108 HB3 -0.11 0.01 0.20 -0.04 2.79 2.85 1o9aA6 ASN 108 HD21 -0.09 -0.14 0.11 -0.04 7.03 6.87 1o9aA6 ASN 108 HD22 -0.05 0.06 0.03 -0.04 7.74 7.74 1o9aA6 ARG 109 H -0.07 0.16 0.21 -0.55 8.46 8.21 1o9aA6 ARG 109 HA -0.05 0.20 0.53 -0.75 4.34 4.26 1o9aA6 ARG 109 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 1o9aA6 ARG 109 HB3 -0.03 0.00 0.07 -0.04 1.80 1.80 1o9aA6 ARG 109 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.54 1o9aA6 ARG 109 HG3 -0.05 0.05 -0.06 -0.04 1.67 1.57 1o9aA6 ARG 109 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1o9aA6 ARG 109 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13