============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 32 0.840 66.881 111.499 12.834 -99.200 -91.000 PHE 42 1.000 58.807 94.395 12.327 -99.200 -91.000 TYR 53 0.840 55.525 80.055 16.650 -99.200 -91.000 HIS 56 0.900 54.310 74.016 21.903 -99.200 -91.000 TYR 69 0.840 57.990 77.564 12.049 -99.200 -91.000 TYR 79 0.840 59.356 83.620 -0.263 -99.200 -91.000 PHE 81 1.000 67.247 84.878 7.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoiB1 LYS 20 HA -0.00 -0.10 0.15 -0.75 4.32 3.62 1aoiB1 LYS 20 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1aoiB1 LYS 20 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 1aoiB1 LYS 20 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 1aoiB1 LYS 20 HG3 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1aoiB1 LYS 20 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1aoiB1 LYS 20 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1aoiB1 LYS 20 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 1aoiB1 LYS 20 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1aoiB1 VAL 21 H -0.00 0.03 -0.05 -0.55 8.24 7.67 1aoiB1 VAL 21 HA -0.00 0.09 0.42 -0.75 4.13 3.88 1aoiB1 VAL 21 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 1aoiB1 VAL 21 HG13 -0.00 0.10 0.11 -0.04 0.97 1.14 1aoiB1 VAL 21 HG23 -0.00 -0.02 -0.18 -0.04 0.95 0.70 1aoiB1 LEU 22 H -0.00 0.16 0.10 -0.55 8.37 8.08 1aoiB1 LEU 22 HA 0.00 0.09 0.44 -0.75 4.35 4.12 1aoiB1 LEU 22 HB2 0.00 0.00 0.23 -0.04 1.64 1.83 1aoiB1 LEU 22 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 1aoiB1 LEU 22 HG -0.00 -0.07 0.15 -0.04 1.64 1.68 1aoiB1 LEU 22 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1aoiB1 LEU 22 HD23 0.00 0.01 -0.01 -0.04 0.89 0.84 1aoiB1 ARG 23 H 0.00 0.30 0.31 -0.55 8.46 8.52 1aoiB1 ARG 23 HA 0.00 0.15 0.69 -0.75 4.34 4.43 1aoiB1 ARG 23 HB2 0.00 0.10 0.07 -0.04 1.90 2.02 1aoiB1 ARG 23 HB3 0.00 0.02 -0.15 -0.04 1.80 1.63 1aoiB1 ARG 23 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1aoiB1 ARG 23 HG3 -0.00 -0.04 -0.21 -0.04 1.67 1.37 1aoiB1 ARG 23 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 1aoiB1 ARG 23 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1aoiB1 ASP 24 H 0.00 0.21 0.16 -0.55 8.40 8.22 1aoiB1 ASP 24 HA 0.00 0.19 0.79 -0.75 4.63 4.86 1aoiB1 ASP 24 HB2 0.00 0.10 0.03 -0.04 2.71 2.81 1aoiB1 ASP 24 HB3 0.01 -0.11 0.04 -0.04 2.70 2.59 1aoiB1 ASN 25 H 0.01 0.21 0.13 -0.55 8.53 8.33 1aoiB1 ASN 25 HA 0.01 0.16 0.38 -0.75 4.76 4.55 1aoiB1 ASN 25 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 1aoiB1 ASN 25 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 1aoiB1 ASN 25 HD21 0.01 0.06 0.02 -0.04 7.03 7.07 1aoiB1 ASN 25 HD22 0.01 0.00 0.05 -0.04 7.74 7.75 1aoiB1 ILE 26 H 0.01 0.13 -0.00 -0.55 8.25 7.84 1aoiB1 ILE 26 HA 0.02 0.14 0.49 -0.75 4.18 4.07 1aoiB1 ILE 26 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1aoiB1 ILE 26 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 1aoiB1 ILE 26 HG13 0.02 0.02 -0.00 -0.04 1.21 1.21 1aoiB1 ILE 26 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 1aoiB1 ILE 26 HD13 0.02 0.03 0.10 -0.04 0.88 0.99 1aoiB1 GLN 27 H 0.01 0.05 -0.45 -0.55 8.47 7.54 1aoiB1 GLN 27 HA 0.01 0.11 0.40 -0.75 4.36 4.12 1aoiB1 GLN 27 HB2 0.01 0.18 0.07 -0.04 2.15 2.36 1aoiB1 GLN 27 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1aoiB1 GLN 27 HG2 0.01 -0.10 -0.03 -0.04 2.40 2.24 1aoiB1 GLN 27 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 1aoiB1 GLN 27 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1aoiB1 GLN 27 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.58 1aoiB1 GLY 28 H 0.01 0.22 -0.86 -0.55 8.43 7.25 1aoiB1 GLY 28 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1aoiB1 GLY 28 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1aoiB1 ILE 29 H 0.01 0.36 -0.43 -0.55 8.25 7.64 1aoiB1 ILE 29 HA 0.01 0.02 0.58 -0.75 4.18 4.04 1aoiB1 ILE 29 HB 0.03 0.07 0.24 -0.04 1.89 2.18 1aoiB1 ILE 29 HG12 0.02 0.05 0.16 -0.04 1.49 1.68 1aoiB1 ILE 29 HG13 0.02 -0.04 0.09 -0.04 1.21 1.24 1aoiB1 ILE 29 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1aoiB1 ILE 29 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1aoiB1 THR 30 H 0.00 0.21 0.07 -0.55 8.28 8.02 1aoiB1 THR 30 HA -0.01 0.23 0.50 -0.75 4.39 4.36 1aoiB1 THR 30 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1aoiB1 THR 30 HG23 -0.01 0.12 0.02 -0.04 1.22 1.30 1aoiB1 LYS 31 H -0.09 0.20 0.16 -0.55 8.42 8.13 1aoiB1 LYS 31 HA -0.08 0.05 0.39 -0.75 4.32 3.92 1aoiB1 LYS 31 HB2 -0.55 0.02 0.14 -0.04 1.87 1.44 1aoiB1 LYS 31 HB3 -0.23 0.04 0.17 -0.04 1.79 1.73 1aoiB1 LYS 31 HG2 -0.24 0.03 -0.30 -0.04 1.46 0.92 1aoiB1 LYS 31 HG3 -0.88 -0.04 -0.04 -0.04 1.46 0.45 1aoiB1 LYS 31 HD2 -0.68 -0.01 0.02 -0.04 1.69 0.98 1aoiB1 LYS 31 HD3 -0.27 0.03 0.01 -0.04 1.68 1.40 1aoiB1 LYS 31 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.80 1aoiB1 LYS 31 HE3 -0.20 -0.01 -0.04 -0.04 2.99 2.70 1aoiB1 PRO 32 HA -0.00 0.10 0.48 -0.51 4.44 4.50 1aoiB1 PRO 32 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.27 1aoiB1 PRO 32 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1aoiB1 PRO 32 HG2 -0.02 -0.00 -0.02 -0.04 2.03 1.95 1aoiB1 PRO 32 HG3 -0.03 0.11 0.03 -0.04 2.03 2.10 1aoiB1 PRO 32 HD2 -0.06 -0.03 0.03 -0.04 3.68 3.59 1aoiB1 PRO 32 HD3 -0.08 0.16 0.10 -0.04 3.65 3.79 1aoiB1 ALA 33 H 0.00 0.17 -0.39 -0.55 8.40 7.63 1aoiB1 ALA 33 HA 0.01 0.08 0.47 -0.75 4.34 4.15 1aoiB1 ALA 33 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1aoiB1 ILE 34 H 0.06 0.61 -0.03 -0.55 8.25 8.35 1aoiB1 ILE 34 HA 0.04 0.02 0.37 -0.75 4.18 3.86 1aoiB1 ILE 34 HB 0.28 0.06 0.07 -0.04 1.89 2.26 1aoiB1 ILE 34 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.42 1aoiB1 ILE 34 HG13 0.08 0.15 -0.12 -0.04 1.21 1.28 1aoiB1 ILE 34 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 1aoiB1 ILE 34 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.92 1aoiB1 ARG 35 H 0.12 0.64 -0.25 -0.55 8.46 8.42 1aoiB1 ARG 35 HA 0.11 -0.03 0.35 -0.75 4.34 4.01 1aoiB1 ARG 35 HB2 0.15 -0.02 0.05 -0.04 1.90 2.04 1aoiB1 ARG 35 HB3 0.05 0.07 0.17 -0.04 1.80 2.06 1aoiB1 ARG 35 HG2 0.04 0.04 -0.18 -0.04 1.67 1.52 1aoiB1 ARG 35 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.64 1aoiB1 ARG 35 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1aoiB1 ARG 35 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1aoiB1 ARG 36 H 0.03 0.54 -0.20 -0.55 8.46 8.27 1aoiB1 ARG 36 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1aoiB1 ARG 36 HB2 0.01 0.13 0.22 -0.04 1.90 2.22 1aoiB1 ARG 36 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 1aoiB1 ARG 36 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1aoiB1 ARG 36 HG3 0.01 0.23 0.10 -0.04 1.67 1.97 1aoiB1 ARG 36 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1aoiB1 ARG 36 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1aoiB1 LEU 37 H 0.01 0.51 -0.14 -0.55 8.37 8.21 1aoiB1 LEU 37 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1aoiB1 LEU 37 HB2 0.00 0.12 0.21 -0.04 1.64 1.93 1aoiB1 LEU 37 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1aoiB1 LEU 37 HG -0.00 0.06 0.04 -0.04 1.64 1.70 1aoiB1 LEU 37 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1aoiB1 LEU 37 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 1aoiB1 ALA 38 H 0.00 0.58 -0.07 -0.55 8.40 8.37 1aoiB1 ALA 38 HA -0.02 -0.03 0.29 -0.75 4.34 3.83 1aoiB1 ALA 38 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1aoiB1 ARG 39 H 0.01 0.51 -0.23 -0.55 8.46 8.20 1aoiB1 ARG 39 HA 0.00 0.11 0.51 -0.75 4.34 4.20 1aoiB1 ARG 39 HB2 0.01 0.13 0.16 -0.04 1.90 2.16 1aoiB1 ARG 39 HB3 0.00 -0.06 0.02 -0.04 1.80 1.73 1aoiB1 ARG 39 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 1aoiB1 ARG 39 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.52 1aoiB1 ARG 39 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 1aoiB1 ARG 39 HD3 0.01 0.22 0.07 -0.04 3.22 3.47 1aoiB1 ARG 40 H -0.00 0.56 -0.04 -0.55 8.46 8.42 1aoiB1 ARG 40 HA -0.00 -0.00 0.49 -0.75 4.34 4.07 1aoiB1 ARG 40 HB2 -0.00 0.01 0.16 -0.04 1.90 2.02 1aoiB1 ARG 40 HB3 -0.01 0.11 0.12 -0.04 1.80 1.98 1aoiB1 ARG 40 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.60 1aoiB1 ARG 40 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 1aoiB1 ARG 40 HD2 -0.01 0.00 0.01 -0.04 3.22 3.19 1aoiB1 ARG 40 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1aoiB1 GLY 41 H -0.01 0.34 -0.38 -0.55 8.43 7.83 1aoiB1 GLY 41 HA2 -0.01 0.03 0.53 -0.51 4.01 4.04 1aoiB1 GLY 41 HA3 -0.02 -0.06 0.29 -0.51 4.01 3.72 1aoiB1 GLY 42 H -0.01 0.47 -0.49 -0.55 8.43 7.86 1aoiB1 GLY 42 HA2 -0.00 0.05 0.29 -0.51 4.01 3.83 1aoiB1 GLY 42 HA3 -0.01 0.05 0.54 -0.51 4.01 4.08 1aoiB1 VAL 43 H -0.01 0.46 -0.08 -0.55 8.24 8.06 1aoiB1 VAL 43 HA -0.01 0.03 0.56 -0.75 4.13 3.95 1aoiB1 VAL 43 HB -0.01 -0.03 -0.17 -0.04 2.12 1.86 1aoiB1 VAL 43 HG13 -0.02 -0.04 -0.21 -0.04 0.97 0.65 1aoiB1 VAL 43 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1aoiB1 LYS 44 H -0.00 0.05 0.17 -0.55 8.42 8.09 1aoiB1 LYS 44 HA 0.00 0.22 0.81 -0.75 4.32 4.60 1aoiB1 LYS 44 HB2 -0.00 0.08 0.00 -0.04 1.87 1.92 1aoiB1 LYS 44 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.81 1aoiB1 LYS 44 HG2 0.00 -0.03 -0.28 -0.04 1.46 1.11 1aoiB1 LYS 44 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1aoiB1 LYS 44 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1aoiB1 LYS 44 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 1aoiB1 LYS 44 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1aoiB1 LYS 44 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1aoiB1 ARG 45 H -0.00 0.13 0.16 -0.55 8.46 8.20 1aoiB1 ARG 45 HA 0.01 0.17 0.78 -0.75 4.34 4.56 1aoiB1 ARG 45 HB2 0.00 0.02 -0.05 -0.04 1.90 1.83 1aoiB1 ARG 45 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.78 1aoiB1 ARG 45 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1aoiB1 ARG 45 HG3 0.01 0.05 0.06 -0.04 1.67 1.76 1aoiB1 ARG 45 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1aoiB1 ARG 45 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1aoiB1 ILE 46 H 0.02 0.23 0.06 -0.55 8.25 8.00 1aoiB1 ILE 46 HA -0.03 0.14 0.95 -0.75 4.18 4.49 1aoiB1 ILE 46 HB 0.05 0.00 0.01 -0.04 1.89 1.92 1aoiB1 ILE 46 HG12 -0.04 0.04 -0.22 -0.04 1.49 1.23 1aoiB1 ILE 46 HG13 0.00 -0.09 -0.76 -0.04 1.21 0.33 1aoiB1 ILE 46 HG23 -0.20 0.02 -0.21 -0.04 0.93 0.50 1aoiB1 ILE 46 HD13 0.03 0.02 -0.15 -0.04 0.88 0.73 1aoiB1 SER 47 H -0.05 0.17 0.11 -0.55 8.46 8.14 1aoiB1 SER 47 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1aoiB1 SER 47 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 1aoiB1 SER 47 HB3 -0.05 0.03 0.12 -0.04 3.93 4.00 1aoiB1 GLY 48 H 0.04 0.18 0.20 -0.55 8.43 8.30 1aoiB1 GLY 48 HA2 0.22 0.12 0.30 -0.51 4.01 4.15 1aoiB1 GLY 48 HA3 0.09 0.08 0.39 -0.51 4.01 4.06 1aoiB1 LEU 49 H -0.00 0.04 -0.42 -0.55 8.37 7.44 1aoiB1 LEU 49 HA 0.04 0.15 0.54 -0.75 4.35 4.32 1aoiB1 LEU 49 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 1aoiB1 LEU 49 HB3 -0.00 0.02 0.11 -0.04 1.64 1.72 1aoiB1 LEU 49 HG 0.02 -0.11 -0.06 -0.04 1.64 1.45 1aoiB1 LEU 49 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1aoiB1 LEU 49 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 1aoiB1 ILE 50 H -0.20 0.58 -0.25 -0.55 8.25 7.83 1aoiB1 ILE 50 HA -0.15 0.05 0.34 -0.75 4.18 3.67 1aoiB1 ILE 50 HB -0.53 0.18 0.04 -0.04 1.89 1.54 1aoiB1 ILE 50 HG12 -0.14 -0.09 0.03 -0.04 1.49 1.26 1aoiB1 ILE 50 HG13 -0.15 0.01 0.04 -0.04 1.21 1.06 1aoiB1 ILE 50 HG23 -0.30 0.01 -0.15 -0.04 0.93 0.44 1aoiB1 ILE 50 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.76 1aoiB1 TYR 51 H -0.42 0.25 -0.22 -0.55 8.29 7.35 1aoiB1 TYR 51 HA -0.00 0.07 0.27 -0.75 4.56 4.15 1aoiB1 TYR 51 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 1aoiB1 TYR 51 HB3 -0.00 0.04 0.03 -0.04 2.98 3.01 1aoiB1 TYR 51 HD2 -0.00 0.12 0.04 -0.04 7.15 7.26 1aoiB1 TYR 51 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 1aoiB1 GLU 52 H 0.09 0.18 -0.12 -0.55 8.60 8.20 1aoiB1 GLU 52 HA 0.05 0.07 0.37 -0.75 4.29 4.04 1aoiB1 GLU 52 HB2 0.04 0.04 0.14 -0.04 2.09 2.27 1aoiB1 GLU 52 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 1aoiB1 GLU 52 HG2 0.07 -0.03 0.02 -0.04 2.34 2.35 1aoiB1 GLU 52 HG3 0.04 0.03 0.03 -0.04 2.34 2.39 1aoiB1 GLU 53 H -0.01 0.36 -0.19 -0.55 8.60 8.21 1aoiB1 GLU 53 HA -0.00 0.02 0.31 -0.75 4.29 3.86 1aoiB1 GLU 53 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1aoiB1 GLU 53 HB3 -0.05 0.07 0.15 -0.04 1.99 2.12 1aoiB1 GLU 53 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.24 1aoiB1 GLU 53 HG3 -0.02 -0.00 -0.06 -0.04 2.34 2.21 1aoiB1 THR 54 H -0.04 0.75 -0.08 -0.55 8.28 8.36 1aoiB1 THR 54 HA -0.02 -0.02 0.30 -0.75 4.39 3.90 1aoiB1 THR 54 HB 0.00 0.08 0.07 -0.04 4.32 4.43 1aoiB1 THR 54 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1aoiB1 ARG 55 H 0.03 0.61 -0.09 -0.55 8.46 8.46 1aoiB1 ARG 55 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 1aoiB1 ARG 55 HB2 0.03 0.09 0.19 -0.04 1.90 2.17 1aoiB1 ARG 55 HB3 0.03 -0.11 0.06 -0.04 1.80 1.74 1aoiB1 ARG 55 HG2 0.04 -0.03 0.10 -0.04 1.67 1.73 1aoiB1 ARG 55 HG3 0.06 0.22 0.08 -0.04 1.67 1.99 1aoiB1 ARG 55 HD2 0.04 -0.13 -0.09 -0.04 3.22 3.00 1aoiB1 ARG 55 HD3 0.03 0.17 -0.14 -0.04 3.22 3.24 1aoiB1 GLY 56 H 0.02 0.55 -0.21 -0.55 8.43 8.24 1aoiB1 GLY 56 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1aoiB1 GLY 56 HA3 0.02 0.08 0.31 -0.51 4.01 3.90 1aoiB1 VAL 57 H 0.01 0.43 -0.07 -0.55 8.24 8.06 1aoiB1 VAL 57 HA 0.04 0.03 0.54 -0.75 4.13 3.98 1aoiB1 VAL 57 HB 0.01 0.13 0.20 -0.04 2.12 2.41 1aoiB1 VAL 57 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1aoiB1 VAL 57 HG23 0.00 0.05 0.02 -0.04 0.95 0.98 1aoiB1 LEU 58 H 0.02 0.68 -0.02 -0.55 8.37 8.50 1aoiB1 LEU 58 HA 0.08 -0.00 0.36 -0.75 4.35 4.03 1aoiB1 LEU 58 HB2 0.00 0.03 0.12 -0.04 1.64 1.76 1aoiB1 LEU 58 HB3 0.03 0.11 0.15 -0.04 1.64 1.89 1aoiB1 LEU 58 HG 0.05 -0.04 -0.12 -0.04 1.64 1.49 1aoiB1 LEU 58 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.93 1aoiB1 LEU 58 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1aoiB1 LYS 59 H 0.04 0.53 -0.18 -0.55 8.42 8.26 1aoiB1 LYS 59 HA 0.05 -0.02 0.49 -0.75 4.32 4.09 1aoiB1 LYS 59 HB2 0.03 0.10 0.15 -0.04 1.87 2.11 1aoiB1 LYS 59 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 1aoiB1 LYS 59 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1aoiB1 LYS 59 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1aoiB1 LYS 59 HD2 0.02 -0.02 0.00 -0.04 1.69 1.64 1aoiB1 LYS 59 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 1aoiB1 LYS 59 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1aoiB1 LYS 59 HE3 0.01 -0.06 0.00 -0.04 2.99 2.91 1aoiB1 VAL 60 H 0.05 0.52 -0.10 -0.55 8.24 8.15 1aoiB1 VAL 60 HA 0.02 -0.03 0.41 -0.75 4.13 3.76 1aoiB1 VAL 60 HB 0.05 0.14 0.24 -0.04 2.12 2.51 1aoiB1 VAL 60 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1aoiB1 VAL 60 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 1aoiB1 PHE 61 H 0.18 0.62 -0.13 -0.55 8.34 8.45 1aoiB1 PHE 61 HA -0.00 0.01 0.33 -0.75 4.62 4.19 1aoiB1 PHE 61 HB2 -0.00 0.04 0.09 -0.04 3.15 3.23 1aoiB1 PHE 61 HB3 -0.00 0.06 0.19 -0.04 3.06 3.27 1aoiB1 PHE 61 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.15 1aoiB1 PHE 61 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.29 1aoiB1 PHE 61 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1aoiB1 LEU 62 H 0.20 0.67 0.01 -0.55 8.37 8.71 1aoiB1 LEU 62 HA 0.06 -0.05 0.35 -0.75 4.35 3.96 1aoiB1 LEU 62 HB2 0.07 0.08 0.19 -0.04 1.64 1.94 1aoiB1 LEU 62 HB3 0.05 -0.08 0.04 -0.04 1.64 1.62 1aoiB1 LEU 62 HG 0.19 0.13 0.13 -0.04 1.64 2.05 1aoiB1 LEU 62 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 1aoiB1 LEU 62 HD23 0.15 -0.02 0.00 -0.04 0.89 0.98 1aoiB1 GLU 63 H 0.01 0.77 -0.09 -0.55 8.60 8.75 1aoiB1 GLU 63 HA -0.01 -0.07 0.32 -0.75 4.29 3.77 1aoiB1 GLU 63 HB2 -0.01 0.10 0.21 -0.04 2.09 2.34 1aoiB1 GLU 63 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1aoiB1 GLU 63 HG2 0.00 -0.09 0.04 -0.04 2.34 2.25 1aoiB1 GLU 63 HG3 0.01 0.29 0.08 -0.04 2.34 2.68 1aoiB1 ASN 64 H -0.08 0.65 -0.01 -0.55 8.53 8.55 1aoiB1 ASN 64 HA -0.07 -0.05 0.28 -0.75 4.76 4.17 1aoiB1 ASN 64 HB2 -0.20 0.15 0.21 -0.04 2.88 3.00 1aoiB1 ASN 64 HB3 -0.13 -0.04 0.02 -0.04 2.79 2.60 1aoiB1 ASN 64 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.89 1aoiB1 ASN 64 HD22 -0.09 0.01 0.00 -0.04 7.74 7.62 1aoiB1 VAL 65 H -0.24 0.57 -0.03 -0.55 8.24 7.98 1aoiB1 VAL 65 HA -0.12 0.03 0.37 -0.75 4.13 3.66 1aoiB1 VAL 65 HB -0.13 0.02 0.11 -0.04 2.12 2.08 1aoiB1 VAL 65 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 1aoiB1 VAL 65 HG23 -0.62 0.12 0.04 -0.04 0.95 0.44 1aoiB1 ILE 66 H -0.05 0.84 0.07 -0.55 8.25 8.55 1aoiB1 ILE 66 HA -0.00 -0.09 0.36 -0.75 4.18 3.70 1aoiB1 ILE 66 HB -0.01 0.13 0.07 -0.04 1.89 2.04 1aoiB1 ILE 66 HG12 0.00 -0.09 0.03 -0.04 1.49 1.39 1aoiB1 ILE 66 HG13 -0.01 0.11 0.12 -0.04 1.21 1.39 1aoiB1 ILE 66 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 1aoiB1 ILE 66 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1aoiB1 ARG 67 H -0.04 0.73 -0.13 -0.55 8.46 8.47 1aoiB1 ARG 67 HA -0.02 -0.04 0.36 -0.75 4.34 3.88 1aoiB1 ARG 67 HB2 -0.03 0.07 0.10 -0.04 1.90 1.99 1aoiB1 ARG 67 HB3 -0.05 0.16 0.12 -0.04 1.80 1.99 1aoiB1 ARG 67 HG2 -0.04 -0.03 -0.14 -0.04 1.67 1.42 1aoiB1 ARG 67 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 1aoiB1 ARG 67 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1aoiB1 ARG 67 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1aoiB1 ASP 68 H -0.04 0.46 -0.17 -0.55 8.40 8.11 1aoiB1 ASP 68 HA -0.12 0.02 0.48 -0.75 4.63 4.25 1aoiB1 ASP 68 HB2 -0.00 0.15 0.22 -0.04 2.71 3.03 1aoiB1 ASP 68 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.59 1aoiB1 ALA 69 H 0.05 0.66 0.05 -0.55 8.40 8.61 1aoiB1 ALA 69 HA 0.28 0.06 0.35 -0.75 4.34 4.27 1aoiB1 ALA 69 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 1aoiB1 VAL 70 H 0.03 0.82 0.01 -0.55 8.24 8.55 1aoiB1 VAL 70 HA 0.05 -0.09 0.33 -0.75 4.13 3.67 1aoiB1 VAL 70 HB 0.01 0.19 0.10 -0.04 2.12 2.38 1aoiB1 VAL 70 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1aoiB1 VAL 70 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1aoiB1 THR 71 H -0.01 0.47 -0.38 -0.55 8.28 7.81 1aoiB1 THR 71 HA -0.01 -0.04 0.45 -0.75 4.39 4.04 1aoiB1 THR 71 HB -0.13 0.17 0.28 -0.04 4.32 4.60 1aoiB1 THR 71 HG23 -0.30 -0.02 -0.15 -0.04 1.22 0.71 1aoiB1 TYR 72 H 0.10 0.62 -0.04 -0.55 8.29 8.42 1aoiB1 TYR 72 HA 0.06 0.02 0.56 -0.75 4.56 4.45 1aoiB1 TYR 72 HB2 0.08 0.16 0.28 -0.04 3.06 3.54 1aoiB1 TYR 72 HB3 0.12 -0.12 0.04 -0.04 2.98 2.98 1aoiB1 TYR 72 HD2 0.03 0.01 -0.04 -0.04 7.15 7.12 1aoiB1 TYR 72 HE2 -0.03 -0.02 -0.20 -0.04 6.85 6.56 1aoiB1 THR 73 H 0.16 0.58 -0.06 -0.55 8.28 8.42 1aoiB1 THR 73 HA 0.11 -0.08 0.29 -0.75 4.39 3.95 1aoiB1 THR 73 HB 0.06 0.17 0.15 -0.04 4.32 4.66 1aoiB1 THR 73 HG23 0.04 0.06 -0.38 -0.04 1.22 0.90 1aoiB1 GLU 74 H 0.07 0.74 0.00 -0.55 8.60 8.86 1aoiB1 GLU 74 HA 0.03 0.06 0.32 -0.75 4.29 3.95 1aoiB1 GLU 74 HB2 0.05 0.09 0.18 -0.04 2.09 2.36 1aoiB1 GLU 74 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 1aoiB1 GLU 74 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 1aoiB1 GLU 74 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 1aoiB1 HIS 75 H 0.17 0.53 -0.16 -0.55 8.41 8.40 1aoiB1 HIS 75 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1aoiB1 HIS 75 HB2 0.02 0.05 0.18 -0.04 3.26 3.48 1aoiB1 HIS 75 HB3 0.09 0.08 0.15 -0.04 3.20 3.48 1aoiB1 HIS 75 HD2 0.01 -0.02 0.05 -0.04 6.97 6.97 1aoiB1 HIS 75 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 1aoiB1 ALA 76 H 0.14 0.56 -0.26 -0.55 8.40 8.30 1aoiB1 ALA 76 HA 0.03 0.02 0.54 -0.75 4.34 4.17 1aoiB1 ALA 76 HB3 0.10 -0.02 0.16 -0.04 1.41 1.61 1aoiB1 LYS 77 H -0.02 0.60 -0.69 -0.55 8.42 7.76 1aoiB1 LYS 77 HA -0.02 0.07 0.32 -0.75 4.32 3.93 1aoiB1 LYS 77 HB2 -0.02 0.13 -0.01 -0.04 1.87 1.92 1aoiB1 LYS 77 HB3 -0.02 -0.10 0.20 -0.04 1.79 1.83 1aoiB1 LYS 77 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.38 1aoiB1 LYS 77 HG3 -0.10 0.18 -0.12 -0.04 1.46 1.37 1aoiB1 LYS 77 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1aoiB1 LYS 77 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.56 1aoiB1 LYS 77 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1aoiB1 LYS 77 HE3 -0.10 0.05 0.02 -0.04 2.99 2.92 1aoiB1 ARG 78 H 0.03 0.33 -0.40 -0.55 8.46 7.87 1aoiB1 ARG 78 HA 0.01 0.15 0.78 -0.75 4.34 4.53 1aoiB1 ARG 78 HB2 0.04 0.08 0.03 -0.04 1.90 2.00 1aoiB1 ARG 78 HB3 0.02 -0.26 0.06 -0.04 1.80 1.58 1aoiB1 ARG 78 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1aoiB1 ARG 78 HG3 0.02 0.24 -0.07 -0.04 1.67 1.82 1aoiB1 ARG 78 HD2 0.02 0.01 0.06 -0.04 3.22 3.27 1aoiB1 ARG 78 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 1aoiB1 LYS 79 H 0.01 0.14 0.14 -0.55 8.42 8.16 1aoiB1 LYS 79 HA 0.01 0.19 0.68 -0.75 4.32 4.45 1aoiB1 LYS 79 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1aoiB1 LYS 79 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1aoiB1 LYS 79 HG2 0.01 -0.02 0.12 -0.04 1.46 1.52 1aoiB1 LYS 79 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 1aoiB1 LYS 79 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1aoiB1 LYS 79 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1aoiB1 LYS 79 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1aoiB1 LYS 79 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 1aoiB1 THR 80 H 0.02 0.13 -0.14 -0.55 8.28 7.74 1aoiB1 THR 80 HA 0.01 0.20 0.91 -0.75 4.39 4.76 1aoiB1 THR 80 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1aoiB1 THR 80 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 1aoiB1 VAL 81 H 0.02 0.19 0.06 -0.55 8.24 7.95 1aoiB1 VAL 81 HA 0.03 0.05 0.41 -0.75 4.13 3.86 1aoiB1 VAL 81 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1aoiB1 VAL 81 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1aoiB1 VAL 81 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1aoiB1 THR 82 H 0.02 0.13 0.22 -0.55 8.28 8.11 1aoiB1 THR 82 HA -0.00 0.25 0.70 -0.75 4.39 4.59 1aoiB1 THR 82 HB -0.02 -0.03 0.17 -0.04 4.32 4.41 1aoiB1 THR 82 HG23 0.01 0.08 0.04 -0.04 1.22 1.31 1aoiB1 ALA 83 H -0.01 0.23 0.19 -0.55 8.40 8.27 1aoiB1 ALA 83 HA -0.06 0.10 0.41 -0.75 4.34 4.04 1aoiB1 ALA 83 HB3 0.04 0.04 0.15 -0.04 1.41 1.61 1aoiB1 MET 84 H -0.09 0.07 -0.19 -0.55 8.47 7.71 1aoiB1 MET 84 HA -0.38 0.08 0.36 -0.75 4.52 3.84 1aoiB1 MET 84 HB2 -0.14 -0.05 0.10 -0.04 2.15 2.02 1aoiB1 MET 84 HB3 -0.47 0.07 -0.01 -0.04 2.03 1.57 1aoiB1 MET 84 HG2 -0.09 -0.01 0.09 -0.04 2.63 2.57 1aoiB1 MET 84 HG3 -0.11 0.07 0.05 -0.04 2.56 2.52 1aoiB1 MET 84 HE3 -0.12 -0.01 0.03 -0.04 2.10 1.96 1aoiB1 ASP 85 H -0.09 0.07 -0.24 -0.55 8.40 7.59 1aoiB1 ASP 85 HA -0.05 0.06 0.33 -0.75 4.63 4.21 1aoiB1 ASP 85 HB2 0.03 0.10 0.08 -0.04 2.71 2.88 1aoiB1 ASP 85 HB3 0.14 0.11 0.10 -0.04 2.70 3.01 1aoiB1 VAL 86 H -0.06 0.38 -0.27 -0.55 8.24 7.74 1aoiB1 VAL 86 HA 0.01 0.01 0.38 -0.75 4.13 3.78 1aoiB1 VAL 86 HB -0.10 0.13 0.15 -0.04 2.12 2.26 1aoiB1 VAL 86 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 1aoiB1 VAL 86 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 1aoiB1 VAL 87 H -0.14 0.60 -0.04 -0.55 8.24 8.12 1aoiB1 VAL 87 HA -0.02 0.02 0.47 -0.75 4.13 3.84 1aoiB1 VAL 87 HB -0.28 0.09 0.17 -0.04 2.12 2.06 1aoiB1 VAL 87 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 1aoiB1 VAL 87 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.90 1aoiB1 TYR 88 H -0.23 0.69 0.01 -0.55 8.29 8.21 1aoiB1 TYR 88 HA -0.07 0.00 0.47 -0.75 4.56 4.22 1aoiB1 TYR 88 HB2 -0.60 0.11 0.11 -0.04 3.06 2.63 1aoiB1 TYR 88 HB3 -0.62 -0.00 -0.02 -0.04 2.98 2.29 1aoiB1 TYR 88 HD2 -0.32 -0.02 -0.06 -0.04 7.15 6.71 1aoiB1 TYR 88 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.66 1aoiB1 ALA 89 H 0.15 0.47 -0.23 -0.55 8.40 8.24 1aoiB1 ALA 89 HA 0.30 0.03 0.43 -0.75 4.34 4.35 1aoiB1 ALA 89 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 1aoiB1 LEU 90 H 0.05 0.51 -0.14 -0.55 8.37 8.25 1aoiB1 LEU 90 HA 0.01 0.04 0.51 -0.75 4.35 4.15 1aoiB1 LEU 90 HB2 0.04 0.10 0.15 -0.04 1.64 1.88 1aoiB1 LEU 90 HB3 0.05 0.05 -0.24 -0.04 1.64 1.46 1aoiB1 LEU 90 HG 0.01 0.14 0.06 -0.04 1.64 1.81 1aoiB1 LEU 90 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1aoiB1 LEU 90 HD23 0.07 0.00 -0.01 -0.04 0.89 0.92 1aoiB1 LYS 91 H 0.09 0.61 -0.10 -0.55 8.42 8.45 1aoiB1 LYS 91 HA 0.06 -0.11 0.33 -0.75 4.32 3.85 1aoiB1 LYS 91 HB2 0.10 0.01 0.14 -0.04 1.87 2.08 1aoiB1 LYS 91 HB3 0.10 0.13 0.10 -0.04 1.79 2.08 1aoiB1 LYS 91 HG2 0.06 0.04 -0.07 -0.04 1.46 1.45 1aoiB1 LYS 91 HG3 0.06 -0.06 0.11 -0.04 1.46 1.53 1aoiB1 LYS 91 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 1aoiB1 LYS 91 HD3 0.10 -0.04 0.01 -0.04 1.68 1.71 1aoiB1 LYS 91 HE2 0.13 0.03 0.02 -0.04 2.99 3.12 1aoiB1 LYS 91 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 1aoiB1 ARG 92 H 0.09 0.37 -0.38 -0.55 8.46 7.99 1aoiB1 ARG 92 HA 0.04 0.04 0.50 -0.75 4.34 4.17 1aoiB1 ARG 92 HB2 0.06 0.18 0.06 -0.04 1.90 2.16 1aoiB1 ARG 92 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1aoiB1 ARG 92 HG2 0.08 -0.05 0.03 -0.04 1.67 1.68 1aoiB1 ARG 92 HG3 0.18 0.20 0.08 -0.04 1.67 2.09 1aoiB1 ARG 92 HD2 0.08 -0.04 -0.03 -0.04 3.22 3.20 1aoiB1 ARG 92 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1aoiB1 GLN 93 H 0.02 0.38 -0.10 -0.55 8.47 8.22 1aoiB1 GLN 93 HA -0.02 0.05 0.63 -0.75 4.36 4.27 1aoiB1 GLN 93 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.18 1aoiB1 GLN 93 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 1aoiB1 GLN 93 HG2 -0.06 0.19 0.04 -0.04 2.40 2.53 1aoiB1 GLN 93 HG3 -0.19 -0.08 -0.01 -0.04 2.39 2.06 1aoiB1 GLN 93 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.78 1aoiB1 GLN 93 HE22 -0.02 0.21 0.02 -0.04 7.69 7.87 1aoiB1 GLY 94 H 0.03 0.23 -0.62 -0.55 8.43 7.51 1aoiB1 GLY 94 HA2 0.02 0.04 0.31 -0.51 4.01 3.88 1aoiB1 GLY 94 HA3 0.02 0.10 0.57 -0.51 4.01 4.18 1aoiB1 ARG 95 H 0.03 0.61 -0.05 -0.55 8.46 8.50 1aoiB1 ARG 95 HA 0.05 0.22 0.72 -0.75 4.34 4.57 1aoiB1 ARG 95 HB2 0.05 -0.00 0.05 -0.04 1.90 1.96 1aoiB1 ARG 95 HB3 0.12 -0.05 0.11 -0.04 1.80 1.95 1aoiB1 ARG 95 HG2 0.07 0.12 -0.44 -0.04 1.67 1.38 1aoiB1 ARG 95 HG3 0.09 -0.04 -0.08 -0.04 1.67 1.60 1aoiB1 ARG 95 HD2 0.40 -0.07 -0.03 -0.04 3.22 3.48 1aoiB1 ARG 95 HD3 0.13 0.02 0.01 -0.04 3.22 3.34 1aoiB1 THR 96 H 0.03 0.11 -0.32 -0.55 8.28 7.55 1aoiB1 THR 96 HA 0.05 -0.08 0.19 -0.75 4.39 3.79 1aoiB1 THR 96 HB -0.02 0.04 -0.01 -0.04 4.32 4.28 1aoiB1 THR 96 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.89 1aoiB1 LEU 97 H 0.08 0.08 0.10 -0.55 8.37 8.09 1aoiB1 LEU 97 HA 0.02 0.21 0.97 -0.75 4.35 4.80 1aoiB1 LEU 97 HB2 0.05 0.14 -0.05 -0.04 1.64 1.75 1aoiB1 LEU 97 HB3 0.08 -0.10 0.07 -0.04 1.64 1.64 1aoiB1 LEU 97 HG 0.30 0.01 -0.42 -0.04 1.64 1.49 1aoiB1 LEU 97 HD13 0.11 0.00 -0.00 -0.04 0.93 1.00 1aoiB1 LEU 97 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 1aoiB1 TYR 98 H 0.11 0.22 0.14 -0.55 8.29 8.21 1aoiB1 TYR 98 HA 0.06 0.09 0.70 -0.75 4.56 4.67 1aoiB1 TYR 98 HB2 0.04 0.03 0.10 -0.04 3.06 3.18 1aoiB1 TYR 98 HB3 0.02 0.01 -0.02 -0.04 2.98 2.95 1aoiB1 TYR 98 HD2 0.03 0.01 -0.22 -0.04 7.15 6.92 1aoiB1 TYR 98 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1aoiB1 GLY 99 H 0.08 0.10 0.12 -0.55 8.43 8.18 1aoiB1 GLY 99 HA2 -0.13 0.04 0.33 -0.51 4.01 3.74 1aoiB1 GLY 99 HA3 -0.18 0.27 0.90 -0.51 4.01 4.49 1aoiB1 PHE 100 H 0.20 0.14 -0.09 -0.55 8.34 8.04 1aoiB1 PHE 100 HA -0.01 0.28 0.91 -0.75 4.62 5.04 1aoiB1 PHE 100 HB2 -0.01 0.02 -0.03 -0.04 3.15 3.08 1aoiB1 PHE 100 HB3 -0.03 -0.07 0.13 -0.04 3.06 3.05 1aoiB1 PHE 100 HD2 0.01 -0.04 -0.22 -0.04 7.28 6.99 1aoiB1 PHE 100 HE2 0.01 0.02 -0.07 -0.04 7.38 7.31 1aoiB1 PHE 100 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1aoiB1 GLY 101 H 0.00 0.15 -0.10 -0.55 8.43 7.94 1aoiB1 GLY 101 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 1aoiB1 GLY 101 HA3 -0.01 0.07 0.67 -0.51 4.01 4.22 1aoiB1 GLY 102 H -0.00 0.13 0.00 -0.55 8.43 8.01 1aoiB1 GLY 102 HA2 -0.02 0.08 0.17 -0.51 4.01 3.74 1aoiB1 GLY 102 HA3 -0.02 0.16 0.31 -0.51 4.01 3.95