============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 -0.779 6.539 -18.051 -99.200 -91.000 PHE 8 1.000 -8.592 7.886 -15.431 -99.200 -91.000 TRP 16 1.040 -11.251 3.447 -6.650 -99.200 -91.000 TRP6 16 1.020 -11.349 3.615 -4.296 -99.200 -91.000 PHE 21 1.000 -18.928 4.829 -1.610 -99.200 -91.000 HIS 22 0.900 -22.746 6.743 -7.868 -99.200 -91.000 PHE 45 1.000 8.113 -8.967 1.201 -99.200 -91.000 PHE 55 1.000 5.258 0.850 6.009 -99.200 -91.000 PHE 58 1.000 8.755 4.835 2.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mliA1 ASP 3 HA -0.05 -0.02 0.15 -0.75 4.63 3.95 3mliA1 ASP 3 HB2 -0.07 0.01 0.08 -0.04 2.71 2.69 3mliA1 ASP 3 HB3 -0.11 0.03 0.06 -0.04 2.70 2.64 3mliA1 TYR 4 H -0.08 0.28 0.10 -0.55 8.29 8.04 3mliA1 TYR 4 HA 0.11 0.11 0.48 -0.75 4.56 4.50 3mliA1 TYR 4 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 3mliA1 TYR 4 HB3 0.20 0.00 0.04 -0.04 2.98 3.18 3mliA1 TYR 4 HD2 0.05 -0.00 0.01 -0.04 7.15 7.17 3mliA1 TYR 4 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 3mliA1 SER 5 H 0.12 0.16 -0.12 -0.55 8.46 8.07 3mliA1 SER 5 HA 0.17 0.04 0.30 -0.75 4.49 4.25 3mliA1 SER 5 HB2 0.06 0.08 -0.13 -0.04 3.95 3.92 3mliA1 SER 5 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 3mliA1 GLU 6 H 0.12 0.22 -0.52 -0.55 8.60 7.87 3mliA1 GLU 6 HA 0.08 0.01 0.30 -0.75 4.29 3.93 3mliA1 LEU 7 H 0.21 0.43 -0.40 -0.55 8.37 8.07 3mliA1 LEU 7 HA 0.02 0.04 0.45 -0.75 4.35 4.10 3mliA1 LEU 7 HB2 -0.08 0.09 0.16 -0.04 1.64 1.77 3mliA1 LEU 7 HB3 -0.22 -0.14 0.06 -0.04 1.64 1.30 3mliA1 LEU 7 HG 0.17 0.06 0.11 -0.04 1.64 1.94 3mliA1 LEU 7 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 3mliA1 LEU 7 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 3mliA1 GLU 8 H -0.03 0.18 0.21 -0.55 8.60 8.41 3mliA1 GLU 8 HA -0.00 0.08 0.37 -0.75 4.29 3.98 3mliA1 GLU 8 HB2 -0.02 0.02 0.18 -0.04 2.09 2.22 3mliA1 GLU 8 HB3 -0.04 0.01 0.04 -0.04 1.99 1.97 3mliA1 GLU 8 HG2 -0.01 0.02 0.12 -0.04 2.34 2.43 3mliA1 GLU 8 HG3 -0.00 0.02 0.08 -0.04 2.34 2.39 3mliA1 ILE 9 H -0.21 -0.01 -0.46 -0.55 8.25 7.02 3mliA1 ILE 9 HA -0.11 0.13 0.49 -0.75 4.18 3.93 3mliA1 ILE 9 HB -0.24 -0.03 0.03 -0.04 1.89 1.61 3mliA1 ILE 9 HG12 -0.10 0.05 0.05 -0.04 1.49 1.45 3mliA1 ILE 9 HG13 -0.12 0.00 0.00 -0.04 1.21 1.05 3mliA1 ILE 9 HG23 -1.05 -0.01 -0.07 -0.04 0.93 -0.25 3mliA1 ILE 9 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.64 3mliA1 PHE 10 H -0.19 0.37 -0.12 -0.55 8.34 7.85 3mliA1 PHE 10 HA 0.04 0.13 0.53 -0.75 4.62 4.57 3mliA1 PHE 10 HB2 0.05 0.30 0.08 -0.04 3.15 3.54 3mliA1 PHE 10 HB3 0.05 -0.18 -0.09 -0.04 3.06 2.80 3mliA1 PHE 10 HD2 0.06 0.14 -0.07 -0.04 7.28 7.37 3mliA1 PHE 10 HE2 0.04 0.02 -0.07 -0.04 7.38 7.33 3mliA1 PHE 10 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 3mliA1 GLU 11 H 0.08 0.25 -0.16 -0.55 8.60 8.22 3mliA1 GLU 11 HA 0.06 0.02 0.22 -0.75 4.29 3.84 3mliA1 GLU 11 HB2 0.07 0.10 -0.36 -0.04 2.09 1.86 3mliA1 GLU 11 HB3 0.05 -0.03 0.19 -0.04 1.99 2.16 3mliA1 GLU 11 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 3mliA1 GLU 11 HG3 0.03 0.17 -0.07 -0.04 2.34 2.43 3mliA1 GLY 12 H 0.12 0.33 -0.17 -0.55 8.43 8.16 3mliA1 GLY 12 HA2 0.08 -0.03 0.08 -0.51 4.01 3.63 3mliA1 GLY 12 HA3 0.05 0.04 0.25 -0.51 4.01 3.85 3mliA1 ASN 13 H 0.11 0.41 -0.77 -0.55 8.53 7.74 3mliA1 ASN 13 HA 0.03 0.02 0.51 -0.75 4.76 4.57 3mliA1 ASN 13 HB2 0.04 0.16 -0.07 -0.04 2.88 2.97 3mliA1 ASN 13 HB3 0.06 0.10 0.07 -0.04 2.79 2.99 3mliA1 ASN 13 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 3mliA1 ASN 13 HD22 0.02 0.10 0.09 -0.04 7.74 7.91 3mliA1 PRO 14 HA 0.04 0.19 0.54 -0.51 4.44 4.70 3mliA1 PRO 14 HB2 -0.29 0.04 -0.02 -0.04 2.28 1.97 3mliA1 PRO 14 HB3 -0.89 0.07 0.05 -0.04 2.02 1.21 3mliA1 PRO 14 HG2 -0.23 0.03 0.04 -0.04 2.03 1.83 3mliA1 PRO 14 HG3 -0.27 0.05 0.02 -0.04 2.03 1.79 3mliA1 PRO 14 HD2 -0.06 0.06 0.15 -0.04 3.68 3.79 3mliA1 PRO 14 HD3 -0.00 0.18 -0.04 -0.04 3.65 3.74 3mliA1 LEU 15 H -0.00 0.16 -0.12 -0.55 8.37 7.86 3mliA1 LEU 15 HA 0.07 0.09 0.45 -0.75 4.35 4.20 3mliA1 LEU 15 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 3mliA1 LEU 15 HB3 0.06 0.05 0.01 -0.04 1.64 1.72 3mliA1 LEU 15 HG -0.02 0.04 0.00 -0.04 1.64 1.62 3mliA1 LEU 15 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 3mliA1 LEU 15 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 3mliA1 ASP 16 H 0.09 0.17 -0.13 -0.55 8.40 7.98 3mliA1 ASP 16 HA 0.15 0.06 0.47 -0.75 4.63 4.56 3mliA1 LYS 17 H 0.15 0.17 -0.49 -0.55 8.42 7.69 3mliA1 LYS 17 HA 0.11 0.10 0.54 -0.75 4.32 4.31 3mliA1 LYS 17 HB2 0.19 0.04 0.20 -0.04 1.87 2.26 3mliA1 LYS 17 HB3 0.23 -0.04 0.01 -0.04 1.79 1.94 3mliA1 TRP 18 H 0.32 0.41 -0.15 -0.55 7.97 8.00 3mliA1 TRP 18 HA 0.04 0.02 0.46 -0.75 4.62 4.39 3mliA1 TRP 18 HB2 -0.01 0.05 0.14 -0.04 3.23 3.36 3mliA1 TRP 18 HB3 0.02 0.14 0.28 -0.04 3.23 3.63 3mliA1 TRP 18 HD1 -0.00 0.04 0.05 -0.04 7.22 7.27 3mliA1 TRP 18 HE1 -0.02 -0.02 -0.04 -0.04 10.20 10.09 3mliA1 TRP 18 HE3 0.04 0.08 0.00 -0.04 7.59 7.67 3mliA1 TRP 18 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.34 3mliA1 TRP 18 HZ3 0.05 0.00 -0.03 -0.04 7.13 7.11 3mliA1 TRP 18 HH2 0.00 0.00 -0.03 -0.04 7.19 7.13 3mliA1 ASN 19 H 0.34 0.48 -0.03 -0.55 8.53 8.77 3mliA1 ASN 19 HA -0.12 -0.01 0.32 -0.75 4.76 4.19 3mliA1 ASN 19 HB2 0.19 0.09 0.09 -0.04 2.88 3.21 3mliA1 ASN 19 HB3 0.25 0.01 -0.04 -0.04 2.79 2.96 3mliA1 ASN 19 HD21 0.31 -0.07 -0.07 -0.04 7.03 7.15 3mliA1 ASN 19 HD22 0.26 0.06 -0.04 -0.04 7.74 7.98 3mliA1 ASP 20 H 0.12 0.32 -0.48 -0.55 8.40 7.81 3mliA1 ASP 20 HA 0.24 0.02 0.33 -0.75 4.63 4.47 3mliA1 ASP 20 HB2 0.06 0.21 0.18 -0.04 2.71 3.12 3mliA1 ASP 20 HB3 0.04 0.13 0.09 -0.04 2.70 2.92 3mliA1 ILE 21 H 0.01 0.45 -0.18 -0.55 8.25 7.97 3mliA1 ILE 21 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 3mliA1 ILE 21 HB -0.08 0.09 0.22 -0.04 1.89 2.08 3mliA1 ILE 21 HG12 0.03 -0.04 0.01 -0.04 1.49 1.44 3mliA1 ILE 21 HG13 0.06 0.25 0.08 -0.04 1.21 1.57 3mliA1 ILE 21 HG23 -0.05 -0.03 -0.07 -0.04 0.93 0.74 3mliA1 ILE 21 HD13 0.09 -0.03 0.01 -0.04 0.88 0.90 3mliA1 ILE 22 H -0.43 0.70 -0.01 -0.55 8.25 7.96 3mliA1 ILE 22 HA -0.44 -0.05 0.35 -0.75 4.18 3.29 3mliA1 ILE 22 HB -0.79 0.07 0.16 -0.04 1.89 1.29 3mliA1 ILE 22 HG12 -1.50 0.17 -0.01 -0.04 1.49 0.11 3mliA1 ILE 22 HG13 -2.10 -0.06 -0.06 -0.04 1.21 -1.05 3mliA1 ILE 22 HG23 -1.01 -0.02 -0.08 -0.04 0.93 -0.22 3mliA1 ILE 22 HD13 -0.54 -0.02 -0.03 -0.04 0.88 0.25 3mliA1 PHE 23 H -0.07 0.68 -0.09 -0.55 8.34 8.31 3mliA1 PHE 23 HA -0.16 0.04 0.44 -0.75 4.62 4.19 3mliA1 PHE 23 HB2 -0.04 0.10 0.08 -0.04 3.15 3.24 3mliA1 PHE 23 HB3 -0.20 -0.06 0.17 -0.04 3.06 2.93 3mliA1 PHE 23 HD2 -0.09 0.16 0.04 -0.04 7.28 7.35 3mliA1 PHE 23 HE2 -0.06 -0.04 -0.01 -0.04 7.38 7.23 3mliA1 PHE 23 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.19 3mliA1 HIS 24 H -0.00 0.24 -0.56 -0.55 8.41 7.55 3mliA1 HIS 24 HA 0.01 0.06 0.79 -0.75 4.63 4.74 3mliA1 HIS 24 HB2 0.00 0.19 0.03 -0.04 3.26 3.44 3mliA1 HIS 24 HB3 0.00 -0.14 0.05 -0.04 3.20 3.08 3mliA1 HIS 24 HD2 0.02 -0.08 0.06 -0.04 6.97 6.92 3mliA1 HIS 24 HE1 0.04 -0.09 -0.04 -0.04 7.75 7.60 3mliA1 ALA 25 H -0.02 0.68 0.23 -0.55 8.40 8.74 3mliA1 ALA 25 HA 0.00 0.03 0.58 -0.75 4.34 4.19 3mliA1 ALA 25 HB3 -0.05 -0.03 0.10 -0.04 1.41 1.39 3mliA1 SER 26 H -0.02 0.08 0.14 -0.55 8.46 8.11 3mliA1 SER 26 HA -0.03 0.14 0.42 -0.75 4.49 4.26 3mliA1 SER 26 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.92 3mliA1 SER 26 HB3 -0.02 0.13 0.16 -0.04 3.93 4.17 3mliA1 LYS 27 H -0.04 0.18 0.18 -0.55 8.42 8.19 3mliA1 LYS 27 HA -0.08 0.15 0.45 -0.75 4.32 4.09 3mliA1 LYS 28 H -0.03 0.08 -0.16 -0.55 8.42 7.75 3mliA1 LEU 29 H -0.03 0.08 -0.20 -0.55 8.37 7.67 3mliA1 LEU 29 HA -0.03 0.05 0.37 -0.75 4.35 3.99 3mliA1 LEU 29 HB2 -0.04 0.06 0.09 -0.04 1.64 1.70 3mliA1 LEU 29 HB3 -0.03 0.02 0.01 -0.04 1.64 1.60 3mliA1 LEU 29 HG -0.02 -0.11 0.02 -0.04 1.64 1.49 3mliA1 LEU 29 HD13 -0.01 0.05 -0.10 -0.04 0.93 0.83 3mliA1 LEU 29 HD23 -0.01 0.05 0.00 -0.04 0.89 0.89 3mliA1 SER 30 H -0.08 0.63 -0.09 -0.55 8.46 8.37 3mliA1 SER 30 HA -0.14 -0.02 0.41 -0.75 4.49 3.98 3mliA1 SER 30 HB2 -0.15 0.04 0.12 -0.04 3.95 3.91 3mliA1 SER 30 HB3 -0.25 -0.08 -0.00 -0.04 3.93 3.56 3mliA1 LYS 31 H -0.07 0.78 -0.05 -0.55 8.42 8.52 3mliA1 LYS 31 HA -0.05 -0.02 0.45 -0.75 4.32 3.94 3mliA1 LYS 32 H -0.03 0.51 -0.15 -0.55 8.42 8.19 3mliA1 GLU 33 H -0.02 0.66 -0.04 -0.55 8.60 8.65 3mliA1 GLU 33 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 3mliA1 GLU 33 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 3mliA1 GLU 33 HB3 -0.02 0.07 0.12 -0.04 1.99 2.12 3mliA1 GLU 33 HG2 0.09 0.05 -0.01 -0.04 2.34 2.44 3mliA1 GLU 33 HG3 0.16 -0.04 -0.14 -0.04 2.34 2.27 3mliA1 LEU 34 H -0.02 0.71 -0.04 -0.55 8.37 8.47 3mliA1 LEU 34 HA 0.10 -0.00 0.50 -0.75 4.35 4.19 3mliA1 LEU 34 HB2 -0.02 0.10 0.18 -0.04 1.64 1.87 3mliA1 LEU 34 HB3 0.03 -0.07 0.08 -0.04 1.64 1.63 3mliA1 LEU 34 HG -0.11 0.12 0.10 -0.04 1.64 1.71 3mliA1 LEU 34 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.66 3mliA1 LEU 34 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 3mliA1 GLU 35 H 0.01 0.63 -0.13 -0.55 8.60 8.56 3mliA1 GLU 35 HA 0.02 -0.04 0.32 -0.75 4.29 3.83 3mliA1 GLU 35 HB2 0.00 0.11 0.15 -0.04 2.09 2.32 3mliA1 GLU 35 HB3 0.00 0.16 0.13 -0.04 1.99 2.24 3mliA1 GLU 35 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3mliA1 GLU 35 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3mliA1 ARG 36 H 0.02 0.41 -0.30 -0.55 8.46 8.04 3mliA1 ARG 36 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 3mliA1 ARG 36 HB2 0.02 0.10 0.12 -0.04 1.90 2.10 3mliA1 ARG 36 HB3 0.04 0.19 0.18 -0.04 1.80 2.16 3mliA1 ARG 36 HG2 0.01 -0.07 -0.06 -0.04 1.67 1.51 3mliA1 ARG 36 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 3mliA1 ARG 36 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3mliA1 ARG 36 HD3 0.03 0.04 -0.00 -0.04 3.22 3.25 3mliA1 LEU 37 H 0.06 0.53 -0.05 -0.55 8.37 8.36 3mliA1 LEU 37 HA 0.03 0.01 0.50 -0.75 4.35 4.13 3mliA1 LEU 37 HB2 0.10 0.15 0.21 -0.04 1.64 2.06 3mliA1 LEU 37 HB3 0.05 -0.08 0.07 -0.04 1.64 1.65 3mliA1 LEU 37 HG 0.10 0.15 0.09 -0.04 1.64 1.94 3mliA1 LEU 37 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.13 3mliA1 LEU 37 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 3mliA1 LEU 38 H 0.04 0.57 -0.06 -0.55 8.37 8.37 3mliA1 LEU 38 HA 0.03 -0.00 0.38 -0.75 4.35 4.01 3mliA1 LEU 38 HB2 0.02 0.11 0.15 -0.04 1.64 1.88 3mliA1 LEU 38 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 3mliA1 LEU 38 HG 0.05 0.14 0.02 -0.04 1.64 1.81 3mliA1 LEU 38 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 3mliA1 LEU 38 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 3mliA1 GLU 39 H 0.02 0.66 -0.10 -0.55 8.60 8.63 3mliA1 GLU 39 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 3mliA1 GLU 39 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 3mliA1 GLU 39 HB3 0.01 0.11 0.15 -0.04 1.99 2.21 3mliA1 GLU 39 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 3mliA1 GLU 39 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 3mliA1 LEU 40 H 0.01 0.46 -0.29 -0.55 8.37 8.00 3mliA1 LEU 40 HA -0.01 -0.01 0.46 -0.75 4.35 4.04 3mliA1 LEU 40 HB2 0.00 0.16 0.27 -0.04 1.64 2.04 3mliA1 LEU 40 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3mliA1 LEU 40 HG -0.02 -0.06 0.06 -0.04 1.64 1.57 3mliA1 LEU 40 HD13 -0.01 0.04 0.01 -0.04 0.93 0.93 3mliA1 LEU 40 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3mliA1 LEU 41 H 0.01 0.62 0.01 -0.55 8.37 8.46 3mliA1 LEU 41 HA -0.00 -0.02 0.44 -0.75 4.35 4.02 3mliA1 LEU 41 HB2 0.02 0.02 0.13 -0.04 1.64 1.76 3mliA1 LEU 41 HB3 0.02 0.14 0.18 -0.04 1.64 1.94 3mliA1 LEU 41 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 3mliA1 LEU 41 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 3mliA1 LEU 41 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 3mliA1 ALA 42 H 0.01 0.59 -0.17 -0.55 8.40 8.28 3mliA1 ALA 42 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 3mliA1 ALA 42 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 3mliA1 LEU 43 H -0.00 0.66 -0.04 -0.55 8.37 8.44 3mliA1 LEU 43 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 3mliA1 LEU 43 HB2 -0.02 0.14 0.25 -0.04 1.64 1.98 3mliA1 LEU 43 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 3mliA1 LEU 43 HG -0.00 -0.02 0.05 -0.04 1.64 1.63 3mliA1 LEU 43 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3mliA1 LEU 43 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3mliA1 CYS 44 H -0.02 0.66 -0.04 -0.55 8.50 8.56 3mliA1 CYS 44 HA -0.01 -0.01 0.39 -0.75 4.58 4.19 3mliA1 CYS 44 HB2 -0.03 0.11 0.15 -0.04 2.97 3.15 3mliA1 CYS 44 HB3 -0.03 0.11 0.21 -0.04 2.97 3.23 3mliA1 GLU 45 H -0.03 0.65 -0.08 -0.55 8.60 8.60 3mliA1 GLU 45 HA -0.15 -0.03 0.41 -0.75 4.29 3.76 3mliA1 GLU 45 HB2 -0.02 0.13 0.18 -0.04 2.09 2.35 3mliA1 GLU 45 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.83 3mliA1 GLU 45 HG2 -0.09 -0.09 0.04 -0.04 2.34 2.16 3mliA1 GLU 45 HG3 -0.02 0.21 0.10 -0.04 2.34 2.58 3mliA1 THR 46 H 0.00 0.65 -0.07 -0.55 8.28 8.32 3mliA1 THR 46 HA -0.01 -0.03 0.48 -0.75 4.39 4.08 3mliA1 THR 46 HB 0.03 0.13 0.19 -0.04 4.32 4.63 3mliA1 THR 46 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 3mliA1 PHE 47 H 0.13 0.59 -0.18 -0.55 8.34 8.32 3mliA1 PHE 47 HA -0.05 -0.00 0.40 -0.75 4.62 4.22 3mliA1 PHE 47 HB2 -0.05 0.07 0.12 -0.04 3.15 3.26 3mliA1 PHE 47 HB3 -0.08 0.21 0.18 -0.04 3.06 3.33 3mliA1 PHE 47 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 3mliA1 PHE 47 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.26 3mliA1 PHE 47 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 3mliA1 ILE 48 H -0.03 0.43 -0.15 -0.55 8.25 7.95 3mliA1 ILE 48 HA -0.23 0.02 0.36 -0.75 4.18 3.58 3mliA1 ILE 48 HB -0.19 0.19 0.14 -0.04 1.89 1.98 3mliA1 ILE 48 HG12 -0.19 0.35 0.15 -0.04 1.49 1.76 3mliA1 ILE 48 HG13 -0.65 -0.06 -0.01 -0.04 1.21 0.46 3mliA1 ILE 48 HG23 -0.18 -0.05 -0.19 -0.04 0.93 0.47 3mliA1 ILE 48 HD13 -0.12 -0.03 -0.03 -0.04 0.88 0.66 3mliA1 GLU 49 H -0.08 0.50 -0.13 -0.55 8.60 8.34 3mliA1 GLU 49 HA -0.06 -0.12 0.50 -0.75 4.29 3.86 3mliA1 GLU 49 HB2 -0.04 0.15 0.22 -0.04 2.09 2.38 3mliA1 GLU 49 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.92 3mliA1 GLU 49 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.32 3mliA1 GLU 49 HG3 -0.03 -0.13 0.05 -0.04 2.34 2.20 3mliA1 LYS 50 H -0.10 0.64 -0.00 -0.55 8.42 8.40 3mliA1 LYS 50 HA -0.06 0.02 0.49 -0.75 4.32 4.01 3mliA1 LYS 50 HB2 -0.03 0.12 0.11 -0.04 1.87 2.02 3mliA1 LYS 50 HB3 -0.14 0.06 0.09 -0.04 1.79 1.76 3mliA1 LYS 50 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.46 3mliA1 LYS 50 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3mliA1 LYS 50 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 3mliA1 LYS 50 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.50 3mliA1 LYS 50 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3mliA1 LYS 50 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 3mliA1 GLU 51 H -0.32 0.49 -0.15 -0.55 8.60 8.08 3mliA1 GLU 51 HA -0.20 0.09 0.56 -0.75 4.29 3.99 3mliA1 GLU 51 HB2 -0.78 0.21 0.11 -0.04 2.09 1.59 3mliA1 GLU 51 HB3 -0.34 -0.07 -0.04 -0.04 1.99 1.50 3mliA1 GLU 51 HG2 -0.39 -0.05 -0.00 -0.04 2.34 1.86 3mliA1 GLU 51 HG3 -0.20 -0.01 0.08 -0.04 2.34 2.17 3mliA1 ASP 52 H -0.13 0.13 -0.51 -0.55 8.40 7.35 3mliA1 ASP 52 HA -0.06 -0.06 0.41 -0.75 4.63 4.17 3mliA1 ASP 52 HB2 -0.05 0.10 -0.08 -0.04 2.71 2.63 3mliA1 ASP 52 HB3 -0.05 0.08 0.18 -0.04 2.70 2.87 3mliA1 LEU 53 H -0.08 0.55 0.13 -0.55 8.37 8.43 3mliA1 LEU 53 HA -0.02 0.18 0.85 -0.75 4.35 4.61 3mliA1 LEU 53 HB2 -0.10 0.05 0.03 -0.04 1.64 1.58 3mliA1 LEU 53 HB3 -0.02 -0.11 0.11 -0.04 1.64 1.59 3mliA1 LEU 53 HG -0.09 0.22 -0.43 -0.04 1.64 1.30 3mliA1 LEU 53 HD13 -0.14 0.00 -0.07 -0.04 0.93 0.68 3mliA1 LEU 53 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 3mliA1 GLU 54 H -0.01 0.19 -0.03 -0.55 8.60 8.21 3mliA1 GLU 54 HA 0.09 0.08 0.31 -0.75 4.29 4.02 3mliA1 GLU 54 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 3mliA1 GLU 54 HB3 0.05 0.05 0.02 -0.04 1.99 2.08 3mliA1 GLU 54 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 3mliA1 GLU 54 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 3mliA1 GLU 55 H 0.04 0.15 -0.20 -0.55 8.60 8.04 3mliA1 GLU 55 HA 0.05 0.09 0.41 -0.75 4.29 4.08 3mliA1 GLU 55 HB2 0.02 0.06 -0.06 -0.04 2.09 2.08 3mliA1 GLU 55 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 3mliA1 GLU 55 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.27 3mliA1 GLU 55 HG3 0.01 0.08 0.00 -0.04 2.34 2.40 3mliA1 LYS 56 H 0.05 0.14 -0.18 -0.55 8.42 7.88 3mliA1 LYS 56 HA 0.05 0.05 0.44 -0.75 4.32 4.11 3mliA1 LYS 56 HB2 0.04 0.11 0.15 -0.04 1.87 2.13 3mliA1 LYS 56 HB3 0.04 0.00 0.06 -0.04 1.79 1.84 3mliA1 PHE 57 H 0.20 0.53 -0.22 -0.55 8.34 8.29 3mliA1 PHE 57 HA 0.06 0.04 0.55 -0.75 4.62 4.52 3mliA1 PHE 57 HB2 -0.01 0.01 0.01 -0.04 3.15 3.12 3mliA1 PHE 57 HB3 0.02 0.14 0.10 -0.04 3.06 3.27 3mliA1 PHE 57 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.23 3mliA1 PHE 57 HE2 0.09 0.01 -0.03 -0.04 7.38 7.40 3mliA1 PHE 57 HZ 0.08 0.01 -0.03 -0.04 7.32 7.34 3mliA1 GLU 58 H 0.11 0.48 -0.01 -0.55 8.60 8.64 3mliA1 GLU 58 HA -0.11 0.03 0.46 -0.75 4.29 3.91 3mliA1 GLU 58 HB2 0.04 0.10 0.18 -0.04 2.09 2.37 3mliA1 GLU 58 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 3mliA1 GLU 58 HG2 0.05 -0.03 0.05 -0.04 2.34 2.36 3mliA1 GLU 58 HG3 0.13 0.16 0.09 -0.04 2.34 2.67 3mliA1 SER 59 H 0.03 0.34 -0.31 -0.55 8.46 7.97 3mliA1 SER 59 HA -0.01 0.08 0.59 -0.75 4.49 4.39 3mliA1 SER 59 HB2 0.02 -0.02 0.05 -0.04 3.95 3.95 3mliA1 SER 59 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 3mliA1 PHE 60 H 0.10 0.27 -0.24 -0.55 8.34 7.92 3mliA1 PHE 60 HA -0.06 0.03 0.47 -0.75 4.62 4.31 3mliA1 PHE 60 HB2 -0.01 0.08 0.17 -0.04 3.15 3.35 3mliA1 PHE 60 HB3 -0.14 0.13 0.26 -0.04 3.06 3.27 3mliA1 PHE 60 HD2 -0.09 0.03 -0.04 -0.04 7.28 7.14 3mliA1 PHE 60 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 3mliA1 PHE 60 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 3mliA1 ALA 61 H -0.21 0.60 -0.05 -0.55 8.40 8.20 3mliA1 ALA 61 HA -0.28 0.02 0.41 -0.75 4.34 3.73 3mliA1 ALA 61 HB3 -0.35 0.03 0.08 -0.04 1.41 1.12 3mliA1 LYS 62 H -0.11 0.31 -0.36 -0.55 8.42 7.70 3mliA1 LYS 62 HA -0.08 0.05 0.53 -0.75 4.32 4.07 3mliA1 ALA 63 H -0.13 0.36 -0.31 -0.55 8.40 7.77 3mliA1 ALA 63 HA -0.08 0.00 0.40 -0.75 4.34 3.91 3mliA1 ALA 63 HB3 -0.14 0.07 0.14 -0.04 1.41 1.44 3mliA1 LEU 64 H -0.22 0.30 -0.48 -0.55 8.37 7.43 3mliA1 LEU 64 HA -0.18 -0.04 0.38 -0.75 4.35 3.75 3mliA1 LEU 64 HB2 -0.24 -0.03 0.07 -0.04 1.64 1.40 3mliA1 LEU 64 HB3 -0.17 0.34 0.11 -0.04 1.64 1.89 3mliA1 LEU 64 HG -0.09 -0.02 -0.18 -0.04 1.64 1.30 3mliA1 LEU 64 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 3mliA1 LEU 64 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 3mliA1 ARG 65 H -0.09 0.31 -0.21 -0.55 8.46 7.91 3mliA1 ARG 65 HA -0.05 0.04 0.37 -0.75 4.34 3.95 3mliA1 ILE 66 H -0.07 0.19 -0.30 -0.55 8.25 7.53 3mliA1 ILE 66 HA -0.04 0.17 0.80 -0.75 4.18 4.36 3mliA1 ASP 67 H -0.07 0.49 0.04 -0.55 8.40 8.31 3mliA1 ASP 67 HA -0.04 0.09 0.86 -0.75 4.63 4.78 3mliA1 ASP 67 HB2 -0.06 0.10 0.10 -0.04 2.71 2.81 3mliA1 ASP 67 HB3 -0.09 0.05 0.16 -0.04 2.70 2.78 3mliA1 GLU 68 H -0.03 0.24 0.22 -0.55 8.60 8.48 3mliA1 GLU 68 HA -0.03 0.15 0.48 -0.75 4.29 4.13 3mliA1 GLU 69 H -0.03 0.09 -0.05 -0.55 8.60 8.07 3mliA1 GLU 69 HA -0.02 0.12 0.47 -0.75 4.29 4.11 3mliA1 GLU 69 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 3mliA1 GLU 69 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 3mliA1 GLU 69 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 3mliA1 GLU 69 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.28 3mliA1 LEU 70 H -0.05 0.09 -0.22 -0.55 8.37 7.65 3mliA1 LEU 70 HA -0.04 0.07 0.49 -0.75 4.35 4.12 3mliA1 LEU 70 HB2 -0.11 -0.03 0.04 -0.04 1.64 1.51 3mliA1 LEU 70 HB3 -0.14 0.17 0.05 -0.04 1.64 1.69 3mliA1 LEU 70 HG -0.22 -0.02 -0.08 -0.04 1.64 1.28 3mliA1 LEU 70 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.77 3mliA1 LEU 70 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.15 3mliA1 GLN 71 H -0.06 0.43 -0.15 -0.55 8.47 8.15 3mliA1 GLN 71 HA -0.06 0.05 0.39 -0.75 4.36 3.98 3mliA1 GLN 71 HB2 -0.04 0.07 0.24 -0.04 2.15 2.39 3mliA1 GLN 71 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 3mliA1 GLN 71 HG2 -0.04 -0.07 0.04 -0.04 2.40 2.28 3mliA1 GLN 71 HG3 -0.06 0.35 0.10 -0.04 2.39 2.74 3mliA1 GLN 71 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3mliA1 GLN 71 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.58 3mliA1 GLN 72 H -0.03 0.41 -0.12 -0.55 8.47 8.19 3mliA1 GLN 72 HA -0.02 0.02 0.54 -0.75 4.36 4.15 3mliA1 GLN 72 HB2 -0.02 0.12 0.13 -0.04 2.15 2.34 3mliA1 GLN 72 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.98 3mliA1 GLN 72 HG2 -0.01 -0.00 0.04 -0.04 2.40 2.38 3mliA1 GLN 72 HG3 -0.02 -0.03 0.00 -0.04 2.39 2.30 3mliA1 GLN 72 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.93 3mliA1 GLN 72 HE22 -0.02 -0.09 0.08 -0.04 7.69 7.61 3mliA1 LYS 73 H -0.02 0.33 -0.27 -0.55 8.42 7.90 3mliA1 LYS 73 HA 0.00 0.02 0.46 -0.75 4.32 4.05 3mliA1 LYS 73 HB2 0.00 0.19 0.20 -0.04 1.87 2.23 3mliA1 LYS 73 HB3 0.01 0.09 0.16 -0.04 1.79 2.00 3mliA1 ILE 74 H -0.02 0.63 -0.13 -0.55 8.25 8.17 3mliA1 ILE 74 HA 0.02 0.00 0.50 -0.75 4.18 3.95 3mliA1 ILE 74 HB -0.03 0.21 0.19 -0.04 1.89 2.22 3mliA1 ILE 74 HG12 -0.05 0.20 0.04 -0.04 1.49 1.64 3mliA1 ILE 74 HG13 -0.07 -0.02 -0.00 -0.04 1.21 1.08 3mliA1 ILE 74 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.78 3mliA1 ILE 74 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.88 3mliA1 GLU 75 H -0.02 0.49 0.01 -0.55 8.60 8.52 3mliA1 GLU 75 HA -0.04 -0.01 0.41 -0.75 4.29 3.89 3mliA1 GLU 75 HB2 -0.02 0.05 0.25 -0.04 2.09 2.33 3mliA1 GLU 75 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3mliA1 GLU 75 HG2 -0.03 0.08 0.06 -0.04 2.34 2.41 3mliA1 GLU 75 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 3mliA1 SER 76 H -0.02 0.51 -0.35 -0.55 8.46 8.06 3mliA1 SER 76 HA -0.02 -0.02 0.44 -0.75 4.49 4.14 3mliA1 SER 76 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 3mliA1 SER 76 HB3 -0.00 0.25 0.20 -0.04 3.93 4.33 3mliA1 ARG 77 H -0.01 0.40 -0.10 -0.55 8.46 8.20 3mliA1 ARG 77 HA -0.01 0.02 0.48 -0.75 4.34 4.07 3mliA1 ARG 77 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 3mliA1 ARG 77 HB3 -0.00 0.07 0.13 -0.04 1.80 1.96 3mliA1 ARG 77 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 3mliA1 ARG 77 HG3 -0.01 -0.06 0.10 -0.04 1.67 1.66 3mliA1 ARG 77 HD2 0.03 0.04 0.03 -0.04 3.22 3.27 3mliA1 ARG 77 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 3mliA1 LYS 78 H -0.05 0.61 -0.08 -0.55 8.42 8.35 3mliA1 LYS 78 HA -0.12 0.00 0.37 -0.75 4.32 3.81 3mliA1 LYS 78 HB2 -0.07 0.13 0.19 -0.04 1.87 2.09 3mliA1 LYS 78 HB3 -0.12 -0.04 0.01 -0.04 1.79 1.60 3mliA1 LYS 78 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.30 3mliA1 LYS 78 HG3 -0.06 0.02 0.02 -0.04 1.46 1.40 3mliA1 LYS 78 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 3mliA1 LYS 78 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 3mliA1 LYS 78 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.84 3mliA1 LYS 78 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3mliA1 THR 79 H -0.08 0.55 -0.15 -0.55 8.28 8.05 3mliA1 THR 79 HA -0.15 -0.07 0.35 -0.75 4.39 3.77 3mliA1 THR 79 HB -0.05 0.20 0.19 -0.04 4.32 4.62 3mliA1 THR 79 HG23 -0.10 -0.04 -0.01 -0.04 1.22 1.02 3mliA1 ASP 80 H -0.05 0.49 -0.15 -0.55 8.40 8.15 3mliA1 ASP 80 HA -0.03 -0.03 0.40 -0.75 4.63 4.21 3mliA1 ASP 80 HB2 -0.02 0.11 0.24 -0.04 2.71 3.00 3mliA1 ASP 80 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 3mliA1 ILE 81 H -0.09 0.78 0.01 -0.55 8.25 8.40 3mliA1 ILE 81 HA -0.07 -0.01 0.41 -0.75 4.18 3.75 3mliA1 ILE 81 HB -0.15 0.15 0.21 -0.04 1.89 2.06 3mliA1 ILE 81 HG12 -0.06 -0.04 0.03 -0.04 1.49 1.39 3mliA1 ILE 81 HG13 -0.06 0.01 0.06 -0.04 1.21 1.19 3mliA1 ILE 81 HG23 -0.18 -0.02 -0.09 -0.04 0.93 0.60 3mliA1 ILE 81 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3mliA1 VAL 82 H -0.25 0.62 -0.10 -0.55 8.24 7.96 3mliA1 VAL 82 HA -0.51 -0.02 0.42 -0.75 4.13 3.26 3mliA1 VAL 82 HB -0.32 0.22 0.14 -0.04 2.12 2.12 3mliA1 VAL 82 HG13 -0.15 -0.04 -0.22 -0.04 0.97 0.52 3mliA1 VAL 82 HG23 -1.20 -0.03 0.03 -0.04 0.95 -0.29 3mliA1 ILE 83 H -0.15 0.61 -0.08 -0.55 8.25 8.07 3mliA1 ILE 83 HA -0.06 -0.01 0.40 -0.75 4.18 3.75 3mliA1 ILE 83 HB -0.08 0.16 0.19 -0.04 1.89 2.11 3mliA1 ILE 83 HG12 -0.66 -0.04 -0.00 -0.04 1.49 0.74 3mliA1 ILE 83 HG13 -0.42 0.04 0.05 -0.04 1.21 0.84 3mliA1 ILE 83 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 3mliA1 ILE 83 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.57 3mliA1 GLN 84 H -0.03 0.53 -0.10 -0.55 8.47 8.33 3mliA1 GLN 84 HA 0.02 -0.00 0.42 -0.75 4.36 4.04 3mliA1 GLN 84 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 3mliA1 GLN 84 HB3 -0.01 0.14 0.17 -0.04 2.02 2.28 3mliA1 GLN 84 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.36 3mliA1 GLN 84 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 3mliA1 GLN 84 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 3mliA1 GLN 84 HE22 0.01 -0.03 0.02 -0.04 7.69 7.66 3mliA1 SER 85 H 0.03 0.55 -0.11 -0.55 8.46 8.39 3mliA1 SER 85 HA 0.13 -0.01 0.39 -0.75 4.49 4.25 3mliA1 SER 85 HB2 0.09 0.11 0.11 -0.04 3.95 4.22 3mliA1 SER 85 HB3 0.30 0.15 0.22 -0.04 3.93 4.56 3mliA1 MET 86 H 0.21 0.63 -0.03 -0.55 8.47 8.74 3mliA1 MET 86 HA 0.15 -0.01 0.39 -0.75 4.52 4.29 3mliA1 MET 86 HB2 0.20 0.12 0.13 -0.04 2.15 2.56 3mliA1 MET 86 HB3 0.18 -0.04 0.01 -0.04 2.03 2.14 3mliA1 MET 86 HG2 0.23 -0.02 0.01 -0.04 2.63 2.82 3mliA1 MET 86 HG3 0.50 0.04 0.08 -0.04 2.56 3.14 3mliA1 MET 86 HE3 0.29 0.02 -0.22 -0.04 2.10 2.14 3mliA1 ALA 87 H 0.09 0.51 -0.19 -0.55 8.40 8.26 3mliA1 ALA 87 HA 0.06 -0.01 0.44 -0.75 4.34 4.07 3mliA1 ALA 87 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 3mliA1 ASN 88 H 0.06 0.66 -0.06 -0.55 8.53 8.64 3mliA1 ASN 88 HA 0.02 -0.00 0.32 -0.75 4.76 4.35 3mliA1 ASN 88 HB2 0.05 0.12 0.17 -0.04 2.88 3.19 3mliA1 ASN 88 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 3mliA1 ASN 88 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.89 3mliA1 ASN 88 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 3mliA1 ILE 89 H 0.05 0.49 -0.11 -0.55 8.25 8.13 3mliA1 ILE 89 HA 0.00 0.01 0.48 -0.75 4.18 3.91 3mliA1 ILE 89 HB 0.01 0.06 0.11 -0.04 1.89 2.03 3mliA1 ILE 89 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.28 3mliA1 ILE 89 HG13 0.02 0.13 0.03 -0.04 1.21 1.35 3mliA1 ILE 89 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3mliA1 ILE 89 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.59 3mliA1 LEU 90 H 0.04 0.79 0.04 -0.55 8.37 8.69 3mliA1 LEU 90 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 3mliA1 LEU 90 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 3mliA1 LEU 90 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 3mliA1 LEU 90 HG 0.05 0.18 0.10 -0.04 1.64 1.93 3mliA1 LEU 90 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 3mliA1 LEU 90 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3mliA1 SER 91 H 0.02 0.51 -0.35 -0.55 8.46 8.09 3mliA1 SER 91 HA 0.01 -0.02 0.41 -0.75 4.49 4.14 3mliA1 SER 91 HB2 0.01 0.16 0.11 -0.04 3.95 4.19 3mliA1 SER 91 HB3 0.01 0.12 0.09 -0.04 3.93 4.11 3mliA1 GLY 92 H 0.01 0.38 -0.18 -0.55 8.43 8.08 3mliA1 GLY 92 HA2 0.00 0.00 0.40 -0.51 4.01 3.91 3mliA1 GLY 92 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.81 3mliA1 LEU 93 H 0.00 0.33 -0.41 -0.55 8.37 7.74 3mliA1 LEU 93 HA -0.00 -0.03 0.29 -0.75 4.35 3.85 3mliA1 LEU 93 HB2 0.00 0.16 0.10 -0.04 1.64 1.86 3mliA1 LEU 93 HB3 0.00 -0.07 0.08 -0.04 1.64 1.61 3mliA1 LEU 93 HG 0.00 0.13 0.08 -0.04 1.64 1.81 3mliA1 LEU 93 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 3mliA1 LEU 93 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.78