============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 1.136 7.301 -1.015 -99.200 -91.000 TRP 13 1.040 6.075 8.222 -0.018 -99.200 -91.000 TRP6 13 1.020 7.395 7.394 -1.836 -99.200 -91.000 HIS 20 0.900 18.003 5.591 4.729 -99.200 -91.000 HIS 30 0.900 4.202 8.708 -4.787 -99.200 -91.000 TRP 43 1.040 -12.401 -2.597 0.014 -99.200 -91.000 TRP6 43 1.020 -11.747 -2.094 2.263 -99.200 -91.000 TYR 72 0.840 8.630 -1.323 -3.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lreA9 GLY 17 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 1lreA9 GLY 17 HA3 0.00 -0.06 0.16 -0.51 4.01 3.61 1lreA9 GLU 18 H -0.01 0.17 0.05 -0.55 8.60 8.27 1lreA9 GLU 18 HA 0.05 0.13 0.93 -0.75 4.29 4.65 1lreA9 GLU 18 HB2 0.03 0.02 0.10 -0.04 2.09 2.19 1lreA9 GLU 18 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 1lreA9 GLU 18 HG2 0.04 -0.01 -0.61 -0.04 2.34 1.72 1lreA9 GLU 18 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1lreA9 GLU 19 H 0.06 0.16 0.11 -0.55 8.60 8.38 1lreA9 GLU 19 HA -0.32 0.07 0.32 -0.75 4.29 3.61 1lreA9 GLU 19 HB2 0.06 -0.08 0.10 -0.04 2.09 2.12 1lreA9 GLU 19 HB3 -1.24 -0.00 -0.01 -0.04 1.99 0.70 1lreA9 GLU 19 HG2 0.23 0.02 0.08 -0.04 2.34 2.63 1lreA9 GLU 19 HG3 0.30 0.01 0.02 -0.04 2.34 2.63 1lreA9 PHE 20 H 0.07 0.03 -0.32 -0.55 8.34 7.58 1lreA9 PHE 20 HA -0.07 0.22 0.83 -0.75 4.62 4.85 1lreA9 PHE 20 HB2 -0.01 -0.03 -0.17 -0.04 3.15 2.90 1lreA9 PHE 20 HB3 -0.05 -0.11 0.03 -0.04 3.06 2.88 1lreA9 PHE 20 HD2 -0.09 -0.02 -0.17 -0.04 7.28 6.96 1lreA9 PHE 20 HE2 -0.81 -0.02 -0.35 -0.04 7.38 6.15 1lreA9 PHE 20 HZ -1.39 0.05 0.01 -0.04 7.32 5.95 1lreA9 ARG 21 H 0.13 0.05 0.13 -0.55 8.46 8.23 1lreA9 ARG 21 HA 0.05 0.20 0.60 -0.75 4.34 4.44 1lreA9 ARG 21 HB2 0.06 -0.12 0.19 -0.04 1.90 2.00 1lreA9 ARG 21 HB3 0.04 0.03 0.01 -0.04 1.80 1.85 1lreA9 ARG 21 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1lreA9 ARG 21 HG3 0.02 0.10 -0.06 -0.04 1.67 1.68 1lreA9 ARG 21 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1lreA9 ARG 21 HD3 0.04 -0.06 0.06 -0.04 3.22 3.22 1lreA9 MET 22 H 0.09 -0.01 0.11 -0.55 8.47 8.11 1lreA9 MET 22 HA 0.05 0.20 0.56 -0.75 4.52 4.58 1lreA9 MET 22 HB2 0.05 -0.12 0.13 -0.04 2.15 2.17 1lreA9 MET 22 HB3 0.05 0.01 0.12 -0.04 2.03 2.17 1lreA9 MET 22 HG2 0.06 0.11 0.01 -0.04 2.63 2.77 1lreA9 MET 22 HG3 0.07 -0.06 0.09 -0.04 2.56 2.62 1lreA9 MET 22 HE3 0.09 0.01 -0.10 -0.04 2.10 2.06 1lreA9 GLU 23 H 0.04 0.24 0.16 -0.55 8.60 8.49 1lreA9 GLU 23 HA 0.06 0.13 0.35 -0.75 4.29 4.08 1lreA9 GLU 23 HB2 0.04 0.10 0.10 -0.04 2.09 2.28 1lreA9 GLU 23 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 1lreA9 GLU 23 HG2 0.03 -0.05 0.07 -0.04 2.34 2.34 1lreA9 GLU 23 HG3 0.03 0.07 0.00 -0.04 2.34 2.40 1lreA9 LYS 24 H 0.02 0.01 -0.39 -0.55 8.42 7.51 1lreA9 LYS 24 HA -0.01 0.17 0.41 -0.75 4.32 4.14 1lreA9 LYS 24 HB2 -0.01 0.11 0.04 -0.04 1.87 1.97 1lreA9 LYS 24 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1lreA9 LYS 24 HG2 -0.01 -0.18 0.02 -0.04 1.46 1.25 1lreA9 LYS 24 HG3 -0.06 0.08 -0.37 -0.04 1.46 1.07 1lreA9 LYS 24 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.59 1lreA9 LYS 24 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 1lreA9 LYS 24 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 1lreA9 LYS 24 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1lreA9 LEU 25 H -0.03 0.09 -0.16 -0.55 8.37 7.72 1lreA9 LEU 25 HA -0.30 0.10 0.40 -0.75 4.35 3.80 1lreA9 LEU 25 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 1lreA9 LEU 25 HB3 -0.84 0.07 -0.03 -0.04 1.64 0.79 1lreA9 LEU 25 HG -0.03 -0.09 0.05 -0.04 1.64 1.54 1lreA9 LEU 25 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1lreA9 LEU 25 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.59 1lreA9 ASN 26 H 0.05 0.40 -0.28 -0.55 8.53 8.15 1lreA9 ASN 26 HA 0.36 -0.01 0.35 -0.75 4.76 4.70 1lreA9 ASN 26 HB2 0.10 0.00 0.04 -0.04 2.88 2.99 1lreA9 ASN 26 HB3 0.14 0.04 -0.03 -0.04 2.79 2.90 1lreA9 ASN 26 HD21 0.10 -0.05 -0.28 -0.04 7.03 6.76 1lreA9 ASN 26 HD22 0.12 0.38 -0.15 -0.04 7.74 8.05 1lreA9 GLN 27 H 0.01 0.27 -0.67 -0.55 8.47 7.54 1lreA9 GLN 27 HA 0.02 0.05 0.47 -0.75 4.36 4.14 1lreA9 GLN 27 HB2 -0.00 0.17 0.31 -0.04 2.15 2.58 1lreA9 GLN 27 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 1lreA9 GLN 27 HG2 0.01 -0.06 0.00 -0.04 2.40 2.32 1lreA9 GLN 27 HG3 0.01 0.02 0.01 -0.04 2.39 2.40 1lreA9 GLN 27 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.83 1lreA9 GLN 27 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 1lreA9 LEU 28 H -0.05 0.43 -0.11 -0.55 8.37 8.10 1lreA9 LEU 28 HA -0.03 0.09 0.42 -0.75 4.35 4.08 1lreA9 LEU 28 HB2 -0.11 0.11 0.21 -0.04 1.64 1.81 1lreA9 LEU 28 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1lreA9 LEU 28 HG -0.02 0.01 0.01 -0.04 1.64 1.60 1lreA9 LEU 28 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1lreA9 LEU 28 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1lreA9 TRP 29 H 0.07 0.55 -0.14 -0.55 7.97 7.90 1lreA9 TRP 29 HA -0.11 0.04 0.38 -0.75 4.62 4.17 1lreA9 TRP 29 HB2 -0.22 -0.00 0.06 -0.04 3.23 3.02 1lreA9 TRP 29 HB3 0.05 0.02 0.15 -0.04 3.23 3.41 1lreA9 TRP 29 HD1 0.24 -0.03 -0.01 -0.04 7.22 7.39 1lreA9 TRP 29 HE1 0.16 0.02 -0.03 -0.04 10.20 10.31 1lreA9 TRP 29 HE3 -0.03 -0.03 -0.04 -0.04 7.59 7.45 1lreA9 TRP 29 HZ2 0.08 0.01 -0.02 -0.04 7.44 7.47 1lreA9 TRP 29 HZ3 0.02 -0.09 0.15 -0.04 7.13 7.17 1lreA9 TRP 29 HH2 0.07 0.03 0.02 -0.04 7.19 7.27 1lreA9 GLU 30 H 0.11 0.50 -0.08 -0.55 8.60 8.59 1lreA9 GLU 30 HA -0.32 -0.00 0.35 -0.75 4.29 3.56 1lreA9 GLU 30 HB2 0.01 0.31 0.27 -0.04 2.09 2.65 1lreA9 GLU 30 HB3 -0.06 -0.01 -0.00 -0.04 1.99 1.88 1lreA9 GLU 30 HG2 -0.07 -0.04 0.08 -0.04 2.34 2.27 1lreA9 GLU 30 HG3 0.10 -0.01 0.11 -0.04 2.34 2.49 1lreA9 LYS 31 H -0.07 0.35 -0.63 -0.55 8.42 7.52 1lreA9 LYS 31 HA -0.10 -0.00 0.39 -0.75 4.32 3.86 1lreA9 LYS 31 HB2 -0.04 0.01 0.15 -0.04 1.87 1.95 1lreA9 LYS 31 HB3 -0.05 0.11 0.25 -0.04 1.79 2.05 1lreA9 LYS 31 HG2 -0.03 -0.10 0.02 -0.04 1.46 1.31 1lreA9 LYS 31 HG3 -0.06 -0.05 -0.28 -0.04 1.46 1.03 1lreA9 LYS 31 HD2 -0.03 -0.06 0.04 -0.04 1.69 1.61 1lreA9 LYS 31 HD3 -0.01 0.42 0.14 -0.04 1.68 2.19 1lreA9 LYS 31 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1lreA9 LYS 31 HE3 -0.04 -0.06 0.06 -0.04 2.99 2.90 1lreA9 ALA 32 H -0.16 0.51 -0.14 -0.55 8.40 8.06 1lreA9 ALA 32 HA -0.14 0.00 0.37 -0.75 4.34 3.82 1lreA9 ALA 32 HB3 -0.29 0.03 0.13 -0.04 1.41 1.23 1lreA9 GLN 33 H -0.48 0.48 -0.29 -0.55 8.47 7.63 1lreA9 GLN 33 HA -0.38 -0.01 0.38 -0.75 4.36 3.60 1lreA9 GLN 33 HB2 -0.37 0.26 0.20 -0.04 2.15 2.20 1lreA9 GLN 33 HB3 -0.32 -0.05 0.05 -0.04 2.02 1.66 1lreA9 GLN 33 HG2 -0.59 -0.03 0.00 -0.04 2.40 1.74 1lreA9 GLN 33 HG3 -1.06 0.04 0.00 -0.04 2.39 1.33 1lreA9 GLN 33 HE21 -3.32 -0.01 -0.24 -0.04 6.97 3.36 1lreA9 GLN 33 HE22 -0.69 -0.07 -0.14 -0.04 7.69 6.76 1lreA9 ARG 34 H -0.25 0.47 -0.26 -0.55 8.46 7.87 1lreA9 ARG 34 HA -0.33 -0.02 0.45 -0.75 4.34 3.68 1lreA9 ARG 34 HB2 -0.14 0.19 0.33 -0.04 1.90 2.25 1lreA9 ARG 34 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.64 1lreA9 ARG 34 HG2 -0.11 -0.04 0.07 -0.04 1.67 1.55 1lreA9 ARG 34 HG3 -0.12 0.03 0.01 -0.04 1.67 1.55 1lreA9 ARG 34 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 1lreA9 ARG 34 HD3 -0.05 0.02 0.02 -0.04 3.22 3.17 1lreA9 LEU 35 H -0.18 0.46 -0.21 -0.55 8.37 7.89 1lreA9 LEU 35 HA 0.06 0.03 0.48 -0.75 4.35 4.17 1lreA9 LEU 35 HB2 -0.07 0.11 0.19 -0.04 1.64 1.83 1lreA9 LEU 35 HB3 0.02 -0.06 0.09 -0.04 1.64 1.64 1lreA9 LEU 35 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1lreA9 LEU 35 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.71 1lreA9 LEU 35 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1lreA9 HIS 36 H -0.40 0.30 -0.71 -0.55 8.41 7.06 1lreA9 HIS 36 HA -0.07 0.01 0.32 -0.75 4.63 4.14 1lreA9 HIS 36 HB2 -0.03 0.23 0.03 -0.04 3.26 3.45 1lreA9 HIS 36 HB3 -0.03 -0.12 0.16 -0.04 3.20 3.17 1lreA9 HIS 36 HD2 -0.04 -0.08 0.04 -0.04 6.97 6.84 1lreA9 HIS 36 HE1 -0.03 -0.10 0.07 -0.04 7.75 7.65 1lreA9 LEU 37 H -0.07 0.19 -0.30 -0.55 8.37 7.64 1lreA9 LEU 37 HA 0.04 0.03 0.28 -0.75 4.35 3.94 1lreA9 LEU 37 HB2 -0.08 -0.05 -0.07 -0.04 1.64 1.41 1lreA9 LEU 37 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 1lreA9 LEU 37 HG -0.02 0.08 0.03 -0.04 1.64 1.69 1lreA9 LEU 37 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.72 1lreA9 LEU 37 HD23 0.13 0.01 0.04 -0.04 0.89 1.03 1lreA9 PRO 38 HA 0.03 0.23 0.50 -0.51 4.44 4.70 1lreA9 PRO 38 HB2 0.04 -0.13 0.11 -0.04 2.28 2.26 1lreA9 PRO 38 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 1lreA9 PRO 38 HG2 0.07 -0.20 0.03 -0.04 2.03 1.88 1lreA9 PRO 38 HG3 0.05 0.11 0.09 -0.04 2.03 2.23 1lreA9 PRO 38 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 1lreA9 PRO 38 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 1lreA9 PRO 39 HA 0.06 0.17 0.39 -0.51 4.44 4.55 1lreA9 PRO 39 HB2 0.04 0.04 0.03 -0.04 2.28 2.35 1lreA9 PRO 39 HB3 0.04 0.11 0.11 -0.04 2.02 2.23 1lreA9 PRO 39 HG2 0.04 -0.12 0.19 -0.04 2.03 2.09 1lreA9 PRO 39 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 1lreA9 PRO 39 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 1lreA9 PRO 39 HD3 0.03 0.25 0.21 -0.04 3.65 4.10 1lreA9 VAL 40 H 0.05 0.21 0.03 -0.55 8.24 7.98 1lreA9 VAL 40 HA 0.07 0.06 0.34 -0.75 4.13 3.84 1lreA9 VAL 40 HB 0.05 0.04 0.14 -0.04 2.12 2.30 1lreA9 VAL 40 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1lreA9 VAL 40 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1lreA9 ARG 41 H 0.09 0.06 -0.71 -0.55 8.46 7.34 1lreA9 ARG 41 HA 0.19 0.05 0.40 -0.75 4.34 4.23 1lreA9 ARG 41 HB2 0.09 0.06 0.00 -0.04 1.90 2.01 1lreA9 ARG 41 HB3 0.12 0.05 -0.05 -0.04 1.80 1.87 1lreA9 ARG 41 HG2 0.12 -0.08 -0.01 -0.04 1.67 1.67 1lreA9 ARG 41 HG3 0.10 0.05 0.06 -0.04 1.67 1.84 1lreA9 ARG 41 HD2 0.16 0.08 0.04 -0.04 3.22 3.46 1lreA9 ARG 41 HD3 0.29 0.03 0.01 -0.04 3.22 3.52 1lreA9 LEU 42 H 0.11 0.56 -0.08 -0.55 8.37 8.40 1lreA9 LEU 42 HA 0.28 -0.00 0.42 -0.75 4.35 4.30 1lreA9 LEU 42 HB2 0.17 0.07 0.08 -0.04 1.64 1.92 1lreA9 LEU 42 HB3 0.31 -0.07 0.05 -0.04 1.64 1.89 1lreA9 LEU 42 HG -0.02 -0.10 -0.13 -0.04 1.64 1.35 1lreA9 LEU 42 HD13 -0.03 0.04 -0.32 -0.04 0.93 0.57 1lreA9 LEU 42 HD23 -0.49 -0.02 -0.17 -0.04 0.89 0.18 1lreA9 ALA 43 H 0.16 0.39 -0.63 -0.55 8.40 7.77 1lreA9 ALA 43 HA 0.11 0.08 0.55 -0.75 4.34 4.33 1lreA9 ALA 43 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1lreA9 GLU 44 H 0.14 0.60 0.08 -0.55 8.60 8.88 1lreA9 GLU 44 HA 0.10 0.03 0.44 -0.75 4.29 4.11 1lreA9 GLU 44 HB2 0.20 0.10 0.20 -0.04 2.09 2.56 1lreA9 GLU 44 HB3 0.16 -0.02 0.05 -0.04 1.99 2.13 1lreA9 GLU 44 HG2 0.08 -0.05 0.04 -0.04 2.34 2.37 1lreA9 GLU 44 HG3 0.10 0.16 0.11 -0.04 2.34 2.67 1lreA9 LEU 45 H 0.19 0.52 -0.23 -0.55 8.37 8.31 1lreA9 LEU 45 HA 0.16 0.02 0.40 -0.75 4.35 4.17 1lreA9 LEU 45 HB2 -1.12 0.03 0.06 -0.04 1.64 0.58 1lreA9 LEU 45 HB3 0.07 0.10 0.20 -0.04 1.64 1.97 1lreA9 LEU 45 HG 0.25 -0.02 -0.45 -0.04 1.64 1.38 1lreA9 LEU 45 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.38 1lreA9 LEU 45 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1lreA9 HIS 46 H 0.25 0.49 -0.26 -0.55 8.41 8.34 1lreA9 HIS 46 HA -0.41 -0.05 0.35 -0.75 4.63 3.76 1lreA9 HIS 46 HB2 -0.91 0.25 0.25 -0.04 3.26 2.81 1lreA9 HIS 46 HB3 -0.24 0.06 0.17 -0.04 3.20 3.15 1lreA9 HIS 46 HD2 -2.80 -0.00 0.02 -0.04 6.97 4.14 1lreA9 HIS 46 HE1 -0.44 0.02 -0.01 -0.04 7.75 7.28 1lreA9 ALA 47 H 0.09 0.51 -0.49 -0.55 8.40 7.96 1lreA9 ALA 47 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1lreA9 ALA 47 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1lreA9 ASP 48 H 0.06 0.56 -0.16 -0.55 8.40 8.31 1lreA9 ASP 48 HA 0.03 -0.01 0.45 -0.75 4.63 4.34 1lreA9 ASP 48 HB2 0.13 0.25 0.28 -0.04 2.71 3.34 1lreA9 ASP 48 HB3 0.08 -0.05 0.01 -0.04 2.70 2.69 1lreA9 LEU 49 H -0.06 0.56 -0.31 -0.55 8.37 8.02 1lreA9 LEU 49 HA -0.19 0.01 0.47 -0.75 4.35 3.89 1lreA9 LEU 49 HB2 -0.22 0.19 0.13 -0.04 1.64 1.70 1lreA9 LEU 49 HB3 -1.39 -0.11 -0.01 -0.04 1.64 0.09 1lreA9 LEU 49 HG -0.12 0.33 -0.06 -0.04 1.64 1.76 1lreA9 LEU 49 HD13 -0.12 -0.02 -0.20 -0.04 0.93 0.55 1lreA9 LEU 49 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.52 1lreA9 LYS 50 H 0.01 0.57 -0.14 -0.55 8.42 8.31 1lreA9 LYS 50 HA 0.12 0.01 0.48 -0.75 4.32 4.18 1lreA9 LYS 50 HB2 0.00 0.16 0.28 -0.04 1.87 2.27 1lreA9 LYS 50 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1lreA9 LYS 50 HG2 -0.35 0.26 0.12 -0.04 1.46 1.45 1lreA9 LYS 50 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1lreA9 LYS 50 HD2 -0.35 -0.09 -0.01 -0.04 1.69 1.20 1lreA9 LYS 50 HD3 -0.49 0.08 0.06 -0.04 1.68 1.28 1lreA9 LYS 50 HE2 -0.07 -0.00 0.07 -0.04 2.99 2.95 1lreA9 LYS 50 HE3 -0.06 -0.15 0.15 -0.04 2.99 2.89 1lreA9 ILE 51 H 0.02 0.61 -0.12 -0.55 8.25 8.20 1lreA9 ILE 51 HA 0.02 0.01 0.43 -0.75 4.18 3.89 1lreA9 ILE 51 HB 0.01 0.11 0.19 -0.04 1.89 2.15 1lreA9 ILE 51 HG12 0.02 0.37 0.15 -0.04 1.49 1.98 1lreA9 ILE 51 HG13 0.02 -0.02 0.02 -0.04 1.21 1.18 1lreA9 ILE 51 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1lreA9 ILE 51 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 1lreA9 GLN 52 H -0.01 0.55 -0.25 -0.55 8.47 8.22 1lreA9 GLN 52 HA -0.02 -0.01 0.38 -0.75 4.36 3.96 1lreA9 GLN 52 HB2 -0.04 0.07 0.11 -0.04 2.15 2.25 1lreA9 GLN 52 HB3 -0.07 0.08 0.14 -0.04 2.02 2.14 1lreA9 GLN 52 HG2 -0.08 -0.00 -0.01 -0.04 2.40 2.27 1lreA9 GLN 52 HG3 -0.06 -0.07 -0.05 -0.04 2.39 2.17 1lreA9 GLN 52 HE21 -0.07 -0.03 0.03 -0.04 6.97 6.86 1lreA9 GLN 52 HE22 -0.04 0.06 0.02 -0.04 7.69 7.68 1lreA9 GLU 53 H 0.03 0.31 -0.76 -0.55 8.60 7.64 1lreA9 GLU 53 HA 0.06 -0.06 0.55 -0.75 4.29 4.08 1lreA9 GLU 53 HB2 0.21 0.35 0.30 -0.04 2.09 2.91 1lreA9 GLU 53 HB3 0.08 0.08 0.33 -0.04 1.99 2.45 1lreA9 GLU 53 HG2 0.11 -0.13 0.13 -0.04 2.34 2.41 1lreA9 GLU 53 HG3 0.35 -0.08 0.13 -0.04 2.34 2.69 1lreA9 ARG 54 H 0.04 0.68 0.17 -0.55 8.46 8.80 1lreA9 ARG 54 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 1lreA9 ARG 54 HB2 0.02 0.05 0.19 -0.04 1.90 2.12 1lreA9 ARG 54 HB3 0.03 0.10 0.19 -0.04 1.80 2.08 1lreA9 ARG 54 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.53 1lreA9 ARG 54 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 1lreA9 ARG 54 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1lreA9 ARG 54 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 1lreA9 ASP 55 H 0.04 0.57 -0.30 -0.55 8.40 8.16 1lreA9 ASP 55 HA 0.08 -0.00 0.42 -0.75 4.63 4.38 1lreA9 ASP 55 HB2 0.01 0.09 0.11 -0.04 2.71 2.89 1lreA9 ASP 55 HB3 0.02 -0.08 0.00 -0.04 2.70 2.59 1lreA9 GLU 56 H 0.07 0.41 -0.44 -0.55 8.60 8.08 1lreA9 GLU 56 HA 0.19 0.00 0.56 -0.75 4.29 4.29 1lreA9 GLU 56 HB2 0.06 0.18 0.45 -0.04 2.09 2.73 1lreA9 GLU 56 HB3 0.11 -0.15 0.07 -0.04 1.99 1.98 1lreA9 GLU 56 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 1lreA9 GLU 56 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 1lreA9 LEU 57 H 0.10 0.69 0.10 -0.55 8.37 8.71 1lreA9 LEU 57 HA 0.10 0.05 0.53 -0.75 4.35 4.27 1lreA9 LEU 57 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 1lreA9 LEU 57 HB3 0.04 0.00 0.09 -0.04 1.64 1.74 1lreA9 LEU 57 HG 0.08 -0.07 0.13 -0.04 1.64 1.74 1lreA9 LEU 57 HD13 0.05 -0.05 -0.15 -0.04 0.93 0.74 1lreA9 LEU 57 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 1lreA9 ALA 58 H 0.09 0.54 -0.07 -0.55 8.40 8.42 1lreA9 ALA 58 HA 0.03 0.06 0.43 -0.75 4.34 4.11 1lreA9 ALA 58 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1lreA9 TRP 59 H 0.28 0.51 -0.22 -0.55 7.97 8.00 1lreA9 TRP 59 HA 0.00 -0.02 0.41 -0.75 4.62 4.25 1lreA9 TRP 59 HB2 0.00 -0.01 0.14 -0.04 3.23 3.32 1lreA9 TRP 59 HB3 0.00 0.23 0.24 -0.04 3.23 3.66 1lreA9 TRP 59 HD1 -0.00 0.02 -0.05 -0.04 7.22 7.15 1lreA9 TRP 59 HE1 -0.00 -0.24 0.07 -0.04 10.20 9.99 1lreA9 TRP 59 HE3 -0.00 0.26 -0.15 -0.04 7.59 7.66 1lreA9 TRP 59 HZ2 -0.00 -0.00 0.05 -0.04 7.44 7.45 1lreA9 TRP 59 HZ3 -0.00 0.03 0.00 -0.04 7.13 7.12 1lreA9 TRP 59 HH2 -0.00 0.06 0.01 -0.04 7.19 7.22 1lreA9 LYS 60 H 0.18 0.26 -0.82 -0.55 8.42 7.49 1lreA9 LYS 60 HA -0.56 -0.05 0.50 -0.75 4.32 3.45 1lreA9 LYS 60 HB2 0.07 0.12 0.39 -0.04 1.87 2.40 1lreA9 LYS 60 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 1lreA9 LYS 60 HG2 0.55 0.04 0.13 -0.04 1.46 2.14 1lreA9 LYS 60 HG3 0.19 -0.14 -0.04 -0.04 1.46 1.43 1lreA9 LYS 60 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 1lreA9 LYS 60 HD3 0.39 -0.03 0.04 -0.04 1.68 2.04 1lreA9 LYS 60 HE2 0.11 -0.05 0.00 -0.04 2.99 3.02 1lreA9 LYS 60 HE3 0.06 0.02 0.02 -0.04 2.99 3.05 1lreA9 LYS 61 H -0.09 0.57 -0.16 -0.55 8.42 8.18 1lreA9 LYS 61 HA -0.12 0.01 0.40 -0.75 4.32 3.86 1lreA9 LYS 61 HB2 -0.05 0.12 0.26 -0.04 1.87 2.17 1lreA9 LYS 61 HB3 -0.08 0.02 0.07 -0.04 1.79 1.76 1lreA9 LYS 61 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1lreA9 LYS 61 HG3 -0.06 -0.02 0.08 -0.04 1.46 1.42 1lreA9 LYS 61 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1lreA9 LYS 61 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1lreA9 LYS 61 HE2 -0.02 0.03 0.05 -0.04 2.99 3.00 1lreA9 LYS 61 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1lreA9 LEU 62 H -0.29 0.35 -0.40 -0.55 8.37 7.48 1lreA9 LEU 62 HA -0.18 0.06 0.39 -0.75 4.35 3.86 1lreA9 LEU 62 HB2 -0.47 0.11 0.31 -0.04 1.64 1.55 1lreA9 LEU 62 HB3 -0.50 -0.18 0.07 -0.04 1.64 0.99 1lreA9 LEU 62 HG -0.09 0.03 0.05 -0.04 1.64 1.59 1lreA9 LEU 62 HD13 0.03 0.06 -0.07 -0.04 0.93 0.91 1lreA9 LEU 62 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1lreA9 LYS 63 H -1.04 0.71 0.01 -0.55 8.42 7.55 1lreA9 LYS 63 HA -0.38 -0.23 0.44 -0.75 4.32 3.39 1lreA9 LYS 63 HB2 -1.72 0.01 0.21 -0.04 1.87 0.32 1lreA9 LYS 63 HB3 -0.61 0.19 0.24 -0.04 1.79 1.57 1lreA9 LYS 63 HG2 -0.18 -0.01 -0.04 -0.04 1.46 1.20 1lreA9 LYS 63 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.25 1lreA9 LYS 63 HD2 -0.21 0.04 0.03 -0.04 1.69 1.51 1lreA9 LYS 63 HD3 -0.08 0.03 -0.07 -0.04 1.68 1.51 1lreA9 LYS 63 HE2 0.28 -0.04 0.00 -0.04 2.99 3.19 1lreA9 LYS 63 HE3 0.12 -0.00 0.00 -0.04 2.99 3.07 1lreA9 LEU 64 H -0.30 0.59 -0.11 -0.55 8.37 8.01 1lreA9 LEU 64 HA -0.11 0.01 0.39 -0.75 4.35 3.89 1lreA9 LEU 64 HB2 -0.13 0.11 0.16 -0.04 1.64 1.74 1lreA9 LEU 64 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.55 1lreA9 LEU 64 HG -0.12 -0.08 0.05 -0.04 1.64 1.45 1lreA9 LEU 64 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.71 1lreA9 LEU 64 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1lreA9 ASP 65 H -0.17 0.27 -0.56 -0.55 8.40 7.39 1lreA9 ASP 65 HA -0.07 0.04 0.54 -0.75 4.63 4.39 1lreA9 ASP 65 HB2 -0.13 0.11 0.34 -0.04 2.71 2.99 1lreA9 ASP 65 HB3 -0.08 -0.11 0.02 -0.04 2.70 2.48 1lreA9 GLY 66 H -0.13 0.37 -0.07 -0.55 8.43 8.05 1lreA9 GLY 66 HA2 -0.06 0.00 0.32 -0.51 4.01 3.77 1lreA9 GLY 66 HA3 -0.04 0.20 0.83 -0.51 4.01 4.49 1lreA9 LEU 67 H -0.12 0.44 0.10 -0.55 8.37 8.25 1lreA9 LEU 67 HA -0.01 0.24 0.71 -0.75 4.35 4.54 1lreA9 LEU 67 HB2 -0.11 -0.07 0.06 -0.04 1.64 1.48 1lreA9 LEU 67 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1lreA9 LEU 67 HG -0.04 0.09 -0.23 -0.04 1.64 1.42 1lreA9 LEU 67 HD13 -0.07 0.01 0.02 -0.04 0.93 0.86 1lreA9 LEU 67 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1lreA9 ASP 68 H -0.10 0.20 -0.05 -0.55 8.40 7.89 1lreA9 ASP 68 HA 0.21 -0.15 0.55 -0.75 4.63 4.49 1lreA9 ASP 68 HB2 0.78 -0.12 0.16 -0.04 2.71 3.49 1lreA9 ASP 68 HB3 -0.14 0.04 0.12 -0.04 2.70 2.67 1lreA9 GLU 69 H 0.01 0.12 -0.98 -0.55 8.60 7.21 1lreA9 GLU 69 HA 0.03 0.06 0.24 -0.75 4.29 3.87 1lreA9 GLU 69 HB2 0.01 0.09 -0.06 -0.04 2.09 2.09 1lreA9 GLU 69 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1lreA9 GLU 69 HG2 -0.01 -0.14 -0.05 -0.04 2.34 2.10 1lreA9 GLU 69 HG3 -0.01 0.15 0.05 -0.04 2.34 2.50 1lreA9 ASP 70 H 0.06 -0.00 -0.77 -0.55 8.40 7.14 1lreA9 ASP 70 HA 0.04 0.21 0.72 -0.75 4.63 4.85 1lreA9 ASP 70 HB2 0.05 -0.14 0.14 -0.04 2.71 2.72 1lreA9 ASP 70 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 1lreA9 GLY 71 H 0.11 -0.08 0.11 -0.55 8.43 8.02 1lreA9 GLY 71 HA2 0.14 -0.09 0.39 -0.51 4.01 3.94 1lreA9 GLY 71 HA3 0.06 0.33 0.79 -0.51 4.01 4.68 1lreA9 GLU 72 H 0.08 0.10 0.03 -0.55 8.60 8.25 1lreA9 GLU 72 HA 0.02 0.20 0.52 -0.75 4.29 4.28 1lreA9 GLU 72 HB2 0.03 0.08 0.10 -0.04 2.09 2.25 1lreA9 GLU 72 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1lreA9 GLU 72 HG2 0.04 0.05 0.00 -0.04 2.34 2.40 1lreA9 GLU 72 HG3 0.07 -0.06 -0.29 -0.04 2.34 2.02 1lreA9 LYS 73 H 0.14 -0.10 -0.31 -0.55 8.42 7.60 1lreA9 LYS 73 HA 0.08 0.28 0.86 -0.75 4.32 4.78 1lreA9 LYS 73 HB2 0.62 0.01 0.03 -0.04 1.87 2.49 1lreA9 LYS 73 HB3 0.25 0.11 0.04 -0.04 1.79 2.15 1lreA9 LYS 73 HG2 0.17 -0.22 0.02 -0.04 1.46 1.38 1lreA9 LYS 73 HG3 0.24 -0.02 -0.19 -0.04 1.46 1.45 1lreA9 LYS 73 HD2 0.12 0.05 -0.06 -0.04 1.69 1.75 1lreA9 LYS 73 HD3 0.09 0.05 -0.15 -0.04 1.68 1.62 1lreA9 LYS 73 HE2 0.07 0.02 -0.17 -0.04 2.99 2.87 1lreA9 LYS 73 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 1lreA9 GLU 74 H 0.26 0.00 0.05 -0.55 8.60 8.37 1lreA9 GLU 74 HA -1.22 0.07 0.35 -0.75 4.29 2.74 1lreA9 GLU 74 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1lreA9 GLU 74 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 1lreA9 GLU 74 HG2 -0.28 0.02 -0.21 -0.04 2.34 1.82 1lreA9 GLU 74 HG3 -0.74 -0.00 0.05 -0.04 2.34 1.61 1lreA9 ALA 75 H -0.06 0.05 -0.92 -0.55 8.40 6.92 1lreA9 ALA 75 HA -0.09 0.05 0.37 -0.75 4.34 3.92 1lreA9 ALA 75 HB3 -0.03 0.13 0.03 -0.04 1.41 1.50 1lreA9 ARG 76 H -0.09 0.39 -0.22 -0.55 8.46 7.99 1lreA9 ARG 76 HA -0.06 0.04 0.38 -0.75 4.34 3.95 1lreA9 ARG 76 HB2 -0.03 0.04 0.14 -0.04 1.90 2.01 1lreA9 ARG 76 HB3 -0.08 0.09 0.14 -0.04 1.80 1.91 1lreA9 ARG 76 HG2 -0.05 -0.05 -0.05 -0.04 1.67 1.48 1lreA9 ARG 76 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1lreA9 ARG 76 HD2 -0.05 -0.02 -0.18 -0.04 3.22 2.93 1lreA9 ARG 76 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1lreA9 LEU 77 H -0.25 0.24 -0.29 -0.55 8.37 7.53 1lreA9 LEU 77 HA -0.15 0.01 0.37 -0.75 4.35 3.83 1lreA9 LEU 77 HB2 -0.53 0.20 0.15 -0.04 1.64 1.41 1lreA9 LEU 77 HB3 -0.34 -0.02 0.03 -0.04 1.64 1.27 1lreA9 LEU 77 HG -0.33 -0.01 0.00 -0.04 1.64 1.26 1lreA9 LEU 77 HD13 -0.92 -0.01 -0.01 -0.04 0.93 -0.06 1lreA9 LEU 77 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 1lreA9 ILE 78 H -0.19 0.42 -0.36 -0.55 8.25 7.57 1lreA9 ILE 78 HA -0.12 0.01 0.44 -0.75 4.18 3.76 1lreA9 ILE 78 HB -0.10 0.24 0.28 -0.04 1.89 2.27 1lreA9 ILE 78 HG12 -0.12 -0.05 0.02 -0.04 1.49 1.30 1lreA9 ILE 78 HG13 -0.20 0.20 0.05 -0.04 1.21 1.22 1lreA9 ILE 78 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1lreA9 ILE 78 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 1lreA9 ARG 79 H -0.08 0.60 0.04 -0.55 8.46 8.47 1lreA9 ARG 79 HA -0.04 0.02 0.38 -0.75 4.34 3.94 1lreA9 ARG 79 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1lreA9 ARG 79 HB3 -0.04 -0.01 -0.02 -0.04 1.80 1.70 1lreA9 ARG 79 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 1lreA9 ARG 79 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 1lreA9 ARG 79 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 1lreA9 ARG 79 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.12 1lreA9 ASN 80 H -0.07 0.47 -0.43 -0.55 8.53 7.96 1lreA9 ASN 80 HA -0.03 0.03 0.47 -0.75 4.76 4.48 1lreA9 ASN 80 HB2 -0.07 0.12 0.20 -0.04 2.88 3.09 1lreA9 ASN 80 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.68 1lreA9 ASN 80 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1lreA9 ASN 80 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 1lreA9 LEU 81 H -0.07 0.63 -0.02 -0.55 8.37 8.37 1lreA9 LEU 81 HA -0.03 -0.03 0.41 -0.75 4.35 3.94 1lreA9 LEU 81 HB2 -0.08 0.26 0.26 -0.04 1.64 2.04 1lreA9 LEU 81 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 1lreA9 LEU 81 HG -0.06 -0.01 0.01 -0.04 1.64 1.53 1lreA9 LEU 81 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.88 1lreA9 LEU 81 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.77 1lreA9 ASN 82 H -0.04 0.53 -0.33 -0.55 8.53 8.14 1lreA9 ASN 82 HA -0.02 0.02 0.41 -0.75 4.76 4.42 1lreA9 ASN 82 HB2 -0.03 0.14 0.14 -0.04 2.88 3.08 1lreA9 ASN 82 HB3 -0.03 -0.01 -0.05 -0.04 2.79 2.67 1lreA9 ASN 82 HD21 -0.04 0.04 -0.14 -0.04 7.03 6.85 1lreA9 ASN 82 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.59 1lreA9 VAL 83 H -0.02 0.41 -0.29 -0.55 8.24 7.79 1lreA9 VAL 83 HA -0.04 0.03 0.41 -0.75 4.13 3.77 1lreA9 VAL 83 HB -0.02 0.17 0.35 -0.04 2.12 2.59 1lreA9 VAL 83 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1lreA9 VAL 83 HG23 -0.02 -0.04 0.04 -0.04 0.95 0.88 1lreA9 ILE 84 H 0.02 0.59 -0.11 -0.55 8.25 8.21 1lreA9 ILE 84 HA 0.12 0.05 0.43 -0.75 4.18 4.03 1lreA9 ILE 84 HB 0.08 0.09 0.18 -0.04 1.89 2.20 1lreA9 ILE 84 HG12 0.17 -0.04 0.00 -0.04 1.49 1.59 1lreA9 ILE 84 HG13 0.06 0.02 0.06 -0.04 1.21 1.31 1lreA9 ILE 84 HG23 0.28 -0.02 -0.13 -0.04 0.93 1.02 1lreA9 ILE 84 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 1lreA9 LEU 85 H 0.06 0.65 -0.05 -0.55 8.37 8.48 1lreA9 LEU 85 HA 0.12 -0.17 0.35 -0.75 4.35 3.89 1lreA9 LEU 85 HB2 0.01 0.15 0.16 -0.04 1.64 1.92 1lreA9 LEU 85 HB3 0.02 -0.09 0.05 -0.04 1.64 1.57 1lreA9 LEU 85 HG 0.03 0.17 0.17 -0.04 1.64 1.98 1lreA9 LEU 85 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1lreA9 LEU 85 HD23 0.04 -0.06 -0.07 -0.04 0.89 0.76 1lreA9 ALA 86 H -0.02 0.22 -1.08 -0.55 8.40 6.97 1lreA9 ALA 86 HA -0.03 0.05 0.63 -0.75 4.34 4.23 1lreA9 ALA 86 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.46 1lreA9 LYS 87 H -0.21 0.43 0.02 -0.55 8.42 8.10 1lreA9 LYS 87 HA -0.28 0.04 0.53 -0.75 4.32 3.85 1lreA9 LYS 87 HB2 -0.37 0.07 0.18 -0.04 1.87 1.70 1lreA9 LYS 87 HB3 -1.42 0.03 0.18 -0.04 1.79 0.55 1lreA9 LYS 87 HG2 -0.82 -0.00 -0.01 -0.04 1.46 0.59 1lreA9 LYS 87 HG3 -0.31 -0.02 0.09 -0.04 1.46 1.18 1lreA9 LYS 87 HD2 -0.25 0.00 -0.02 -0.04 1.69 1.38 1lreA9 LYS 87 HD3 -0.09 -0.05 -0.05 -0.04 1.68 1.45 1lreA9 LYS 87 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1lreA9 LYS 87 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 1lreA9 TYR 88 H -0.17 0.30 -0.19 -0.55 8.29 7.68 1lreA9 TYR 88 HA 0.01 0.21 0.80 -0.75 4.56 4.83 1lreA9 TYR 88 HB2 0.01 -0.14 -0.08 -0.04 3.06 2.82 1lreA9 TYR 88 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 1lreA9 TYR 88 HD2 0.03 0.02 -0.16 -0.04 7.15 7.00 1lreA9 TYR 88 HE2 0.05 -0.05 0.01 -0.04 6.85 6.81 1lreA9 GLY 89 H 0.02 0.13 -0.34 -0.55 8.43 7.68 1lreA9 GLY 89 HA2 0.02 0.28 0.33 -0.51 4.01 4.13 1lreA9 GLY 89 HA3 0.03 -0.02 0.25 -0.51 4.01 3.75 1lreA9 LEU 90 H 0.12 0.01 -0.39 -0.55 8.37 7.57 1lreA9 LEU 90 HA 0.03 0.16 0.34 -0.75 4.35 4.13 1lreA9 LEU 90 HB2 0.08 -0.11 0.00 -0.04 1.64 1.58 1lreA9 LEU 90 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 1lreA9 LEU 90 HG 0.14 0.05 -0.15 -0.04 1.64 1.64 1lreA9 LEU 90 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1lreA9 LEU 90 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1lreA9 ASP 91 H 0.03 0.07 -0.33 -0.55 8.40 7.62 1lreA9 ASP 91 HA 0.00 0.16 0.69 -0.75 4.63 4.73 1lreA9 ASP 91 HB2 0.01 -0.10 0.03 -0.04 2.71 2.61 1lreA9 ASP 91 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 1lreA9 GLY 92 H 0.02 0.28 -0.60 -0.55 8.43 7.57 1lreA9 GLY 92 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 1lreA9 GLY 92 HA3 0.00 0.17 0.86 -0.51 4.01 4.53 1lreA9 LYS 93 H 0.01 0.13 0.16 -0.55 8.42 8.17 1lreA9 LYS 93 HA 0.00 0.16 0.86 -0.75 4.32 4.59 1lreA9 LYS 93 HB2 0.00 -0.07 0.14 -0.04 1.87 1.90 1lreA9 LYS 93 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 1lreA9 LYS 93 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1lreA9 LYS 93 HG3 0.01 0.03 -0.32 -0.04 1.46 1.14 1lreA9 LYS 93 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1lreA9 LYS 93 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 1lreA9 LYS 93 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.84 1lreA9 LYS 93 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1lreA9 LYS 94 H -0.00 0.02 0.20 -0.55 8.42 8.08 1lreA9 LYS 94 HA -0.00 0.08 0.45 -0.75 4.32 4.09 1lreA9 LYS 94 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.80 1lreA9 LYS 94 HB3 -0.00 0.27 -0.07 -0.04 1.79 1.95 1lreA9 LYS 94 HG2 -0.01 -0.23 -0.02 -0.04 1.46 1.16 1lreA9 LYS 94 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1lreA9 LYS 94 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.51 1lreA9 LYS 94 HD3 -0.00 0.08 -0.21 -0.04 1.68 1.50 1lreA9 LYS 94 HE2 -0.00 0.24 -0.22 -0.04 2.99 2.96 1lreA9 LYS 94 HE3 -0.01 -0.11 -0.03 -0.04 2.99 2.80 1lreA9 ASP 95 H -0.01 -0.04 0.19 -0.55 8.40 8.00 1lreA9 ASP 95 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1lreA9 ASP 95 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 1lreA9 ASP 95 HB3 -0.01 0.06 0.02 -0.04 2.70 2.72 1lreA9 ALA 96 H -0.01 0.08 0.13 -0.55 8.40 8.06 1lreA9 ALA 96 HA -0.00 0.26 0.83 -0.75 4.34 4.67 1lreA9 ALA 96 HB3 -0.00 0.00 0.09 -0.04 1.41 1.45 1lreA9 ARG 97 H -0.01 0.13 -0.23 -0.55 8.46 7.80 1lreA9 ARG 97 HA -0.00 0.26 0.65 -0.75 4.34 4.49 1lreA9 ARG 97 HB2 -0.01 0.04 0.05 -0.04 1.90 1.94 1lreA9 ARG 97 HB3 -0.01 0.04 -0.18 -0.04 1.80 1.61 1lreA9 ARG 97 HG2 -0.01 -0.17 0.04 -0.04 1.67 1.49 1lreA9 ARG 97 HG3 -0.01 0.07 0.04 -0.04 1.67 1.72 1lreA9 ARG 97 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1lreA9 ARG 97 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19