============================================================================= 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 1.161 7.505 -0.981 -99.200 -91.000 TRP 13 1.040 6.234 8.263 -0.194 -99.200 -91.000 TRP6 13 1.020 7.527 7.397 -2.014 -99.200 -91.000 HIS 20 0.900 18.646 4.626 4.337 -99.200 -91.000 HIS 30 0.900 4.405 8.571 -4.653 -99.200 -91.000 TRP 43 1.040 -12.544 -2.416 0.587 -99.200 -91.000 TRP6 43 1.020 -11.805 -1.888 2.801 -99.200 -91.000 TYR 72 0.840 8.797 -1.417 -3.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lreA1 GLY 17 HA2 0.02 -0.05 0.20 -0.51 4.01 3.67 1lreA1 GLY 17 HA3 0.03 -0.05 0.16 -0.51 4.01 3.64 1lreA1 GLU 18 H 0.04 0.31 0.14 -0.55 8.60 8.55 1lreA1 GLU 18 HA 0.07 0.18 0.87 -0.75 4.29 4.66 1lreA1 GLU 18 HB2 0.11 0.10 0.05 -0.04 2.09 2.32 1lreA1 GLU 18 HB3 0.18 -0.16 0.10 -0.04 1.99 2.08 1lreA1 GLU 18 HG2 0.09 0.08 -0.03 -0.04 2.34 2.44 1lreA1 GLU 18 HG3 0.07 -0.00 -0.33 -0.04 2.34 2.03 1lreA1 GLU 19 H 0.13 0.13 0.13 -0.55 8.60 8.44 1lreA1 GLU 19 HA -0.21 0.05 0.32 -0.75 4.29 3.69 1lreA1 GLU 19 HB2 0.22 -0.07 0.10 -0.04 2.09 2.31 1lreA1 GLU 19 HB3 -0.95 0.00 -0.03 -0.04 1.99 0.97 1lreA1 GLU 19 HG2 0.09 0.01 0.03 -0.04 2.34 2.43 1lreA1 GLU 19 HG3 -0.03 0.04 0.07 -0.04 2.34 2.37 1lreA1 PHE 20 H 0.18 -0.07 -0.68 -0.55 8.34 7.22 1lreA1 PHE 20 HA -0.06 0.20 0.85 -0.75 4.62 4.86 1lreA1 PHE 20 HB2 0.00 -0.04 -0.20 -0.04 3.15 2.87 1lreA1 PHE 20 HB3 -0.03 -0.14 0.04 -0.04 3.06 2.88 1lreA1 PHE 20 HD2 -0.06 -0.03 -0.17 -0.04 7.28 6.97 1lreA1 PHE 20 HE2 -0.69 -0.03 -0.36 -0.04 7.38 6.26 1lreA1 PHE 20 HZ -1.34 0.03 -0.00 -0.04 7.32 5.97 1lreA1 ARG 21 H 0.15 0.02 0.15 -0.55 8.46 8.23 1lreA1 ARG 21 HA 0.05 0.24 0.64 -0.75 4.34 4.52 1lreA1 ARG 21 HB2 0.07 -0.14 0.20 -0.04 1.90 1.98 1lreA1 ARG 21 HB3 0.05 0.04 0.02 -0.04 1.80 1.86 1lreA1 ARG 21 HG2 0.02 0.02 0.02 -0.04 1.67 1.68 1lreA1 ARG 21 HG3 0.02 0.14 -0.05 -0.04 1.67 1.74 1lreA1 ARG 21 HD2 0.03 -0.09 0.05 -0.04 3.22 3.17 1lreA1 ARG 21 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 1lreA1 MET 22 H 0.09 -0.02 0.12 -0.55 8.47 8.11 1lreA1 MET 22 HA 0.05 0.22 0.54 -0.75 4.52 4.58 1lreA1 MET 22 HB2 0.05 -0.15 0.11 -0.04 2.15 2.12 1lreA1 MET 22 HB3 0.05 0.01 0.17 -0.04 2.03 2.22 1lreA1 MET 22 HG2 0.06 0.12 0.01 -0.04 2.63 2.78 1lreA1 MET 22 HG3 0.07 -0.06 0.10 -0.04 2.56 2.64 1lreA1 MET 22 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 1lreA1 GLU 23 H 0.04 0.23 0.17 -0.55 8.60 8.49 1lreA1 GLU 23 HA 0.05 0.16 0.50 -0.75 4.29 4.26 1lreA1 GLU 23 HB2 0.03 0.10 0.09 -0.04 2.09 2.27 1lreA1 GLU 23 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 1lreA1 GLU 23 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 1lreA1 GLU 23 HG3 0.03 -0.03 0.12 -0.04 2.34 2.43 1lreA1 LYS 24 H 0.02 0.02 -0.26 -0.55 8.42 7.65 1lreA1 LYS 24 HA -0.01 0.21 0.53 -0.75 4.32 4.29 1lreA1 LYS 24 HB2 -0.03 0.09 -0.03 -0.04 1.87 1.86 1lreA1 LYS 24 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 1lreA1 LYS 24 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 1lreA1 LYS 24 HG3 0.00 -0.33 0.06 -0.04 1.46 1.16 1lreA1 LYS 24 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1lreA1 LYS 24 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.65 1lreA1 LYS 24 HE2 0.06 -0.03 0.03 -0.04 2.99 3.00 1lreA1 LYS 24 HE3 0.07 0.04 0.02 -0.04 2.99 3.08 1lreA1 LEU 25 H -0.03 0.04 -0.19 -0.55 8.37 7.65 1lreA1 LEU 25 HA -0.32 0.14 0.43 -0.75 4.35 3.84 1lreA1 LEU 25 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1lreA1 LEU 25 HB3 -0.94 0.09 -0.02 -0.04 1.64 0.73 1lreA1 LEU 25 HG -0.03 -0.10 0.03 -0.04 1.64 1.50 1lreA1 LEU 25 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1lreA1 LEU 25 HD23 -0.15 0.02 -0.17 -0.04 0.89 0.55 1lreA1 ASN 26 H 0.04 0.24 -0.32 -0.55 8.53 7.93 1lreA1 ASN 26 HA 0.35 -0.00 0.33 -0.75 4.76 4.68 1lreA1 ASN 26 HB2 0.09 -0.02 0.13 -0.04 2.88 3.04 1lreA1 ASN 26 HB3 0.13 0.05 -0.06 -0.04 2.79 2.86 1lreA1 ASN 26 HD21 0.10 -0.03 -0.31 -0.04 7.03 6.75 1lreA1 ASN 26 HD22 0.12 0.35 -0.14 -0.04 7.74 8.03 1lreA1 GLN 27 H 0.03 0.37 -0.34 -0.55 8.47 7.99 1lreA1 GLN 27 HA 0.02 0.03 0.34 -0.75 4.36 3.99 1lreA1 GLN 27 HB2 0.00 0.15 0.23 -0.04 2.15 2.49 1lreA1 GLN 27 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 1lreA1 GLN 27 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1lreA1 GLN 27 HG3 0.02 0.00 0.13 -0.04 2.39 2.50 1lreA1 GLN 27 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1lreA1 GLN 27 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1lreA1 LEU 28 H -0.04 0.35 -0.43 -0.55 8.37 7.70 1lreA1 LEU 28 HA -0.02 0.07 0.39 -0.75 4.35 4.03 1lreA1 LEU 28 HB2 -0.10 0.30 0.24 -0.04 1.64 2.04 1lreA1 LEU 28 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 1lreA1 LEU 28 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 1lreA1 LEU 28 HD13 -0.03 0.07 -0.02 -0.04 0.93 0.91 1lreA1 LEU 28 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1lreA1 TRP 29 H 0.05 0.57 -0.11 -0.55 7.97 7.94 1lreA1 TRP 29 HA -0.10 0.01 0.35 -0.75 4.62 4.12 1lreA1 TRP 29 HB2 -0.23 -0.03 0.09 -0.04 3.23 3.02 1lreA1 TRP 29 HB3 0.03 0.08 0.21 -0.04 3.23 3.51 1lreA1 TRP 29 HD1 0.26 -0.05 0.01 -0.04 7.22 7.40 1lreA1 TRP 29 HE1 0.15 0.00 -0.02 -0.04 10.20 10.29 1lreA1 TRP 29 HE3 -0.00 -0.03 -0.03 -0.04 7.59 7.49 1lreA1 TRP 29 HZ2 0.05 0.00 -0.03 -0.04 7.44 7.43 1lreA1 TRP 29 HZ3 0.03 -0.02 0.17 -0.04 7.13 7.26 1lreA1 TRP 29 HH2 0.04 0.00 -0.03 -0.04 7.19 7.17 1lreA1 GLU 30 H 0.10 0.54 -0.03 -0.55 8.60 8.67 1lreA1 GLU 30 HA -0.43 -0.01 0.35 -0.75 4.29 3.44 1lreA1 GLU 30 HB2 -0.08 -0.01 0.01 -0.04 2.09 1.97 1lreA1 GLU 30 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 1lreA1 GLU 30 HG2 0.04 -0.09 -0.08 -0.04 2.34 2.16 1lreA1 GLU 30 HG3 -0.00 -0.08 0.05 -0.04 2.34 2.26 1lreA1 LYS 31 H -0.09 0.41 -0.50 -0.55 8.42 7.69 1lreA1 LYS 31 HA -0.10 -0.03 0.37 -0.75 4.32 3.81 1lreA1 LYS 31 HB2 -0.05 -0.03 0.16 -0.04 1.87 1.91 1lreA1 LYS 31 HB3 -0.06 0.19 0.31 -0.04 1.79 2.19 1lreA1 LYS 31 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.34 1lreA1 LYS 31 HG3 -0.06 -0.04 -0.26 -0.04 1.46 1.05 1lreA1 LYS 31 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 1lreA1 LYS 31 HD3 -0.01 0.33 0.12 -0.04 1.68 2.08 1lreA1 LYS 31 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1lreA1 LYS 31 HE3 -0.04 -0.07 0.05 -0.04 2.99 2.89 1lreA1 ALA 32 H -0.17 0.57 -0.08 -0.55 8.40 8.17 1lreA1 ALA 32 HA -0.15 -0.00 0.37 -0.75 4.34 3.81 1lreA1 ALA 32 HB3 -0.29 0.04 0.13 -0.04 1.41 1.24 1lreA1 GLN 33 H -0.54 0.48 -0.22 -0.55 8.47 7.64 1lreA1 GLN 33 HA -0.38 -0.02 0.36 -0.75 4.36 3.57 1lreA1 GLN 33 HB2 -0.40 0.28 0.24 -0.04 2.15 2.22 1lreA1 GLN 33 HB3 -0.31 -0.06 0.04 -0.04 2.02 1.65 1lreA1 GLN 33 HG2 -0.57 -0.04 0.02 -0.04 2.40 1.78 1lreA1 GLN 33 HG3 -1.22 0.03 0.02 -0.04 2.39 1.17 1lreA1 GLN 33 HE21 -0.15 -0.06 -0.00 -0.04 6.97 6.72 1lreA1 GLN 33 HE22 -0.23 0.03 0.01 -0.04 7.69 7.46 1lreA1 ARG 34 H -0.26 0.56 -0.18 -0.55 8.46 8.03 1lreA1 ARG 34 HA -0.37 -0.03 0.48 -0.75 4.34 3.67 1lreA1 ARG 34 HB2 -0.16 0.06 0.21 -0.04 1.90 1.96 1lreA1 ARG 34 HB3 -0.13 0.03 0.07 -0.04 1.80 1.72 1lreA1 ARG 34 HG2 -0.08 -0.05 0.03 -0.04 1.67 1.53 1lreA1 ARG 34 HG3 -0.11 -0.02 0.09 -0.04 1.67 1.59 1lreA1 ARG 34 HD2 -0.17 0.02 0.03 -0.04 3.22 3.06 1lreA1 ARG 34 HD3 -0.13 0.00 -0.00 -0.04 3.22 3.05 1lreA1 LEU 35 H -0.20 0.48 -0.17 -0.55 8.37 7.93 1lreA1 LEU 35 HA 0.03 0.01 0.44 -0.75 4.35 4.07 1lreA1 LEU 35 HB2 -0.06 0.04 0.16 -0.04 1.64 1.75 1lreA1 LEU 35 HB3 0.02 -0.05 0.15 -0.04 1.64 1.72 1lreA1 LEU 35 HG -0.09 0.10 -0.08 -0.04 1.64 1.53 1lreA1 LEU 35 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1lreA1 LEU 35 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1lreA1 HIS 36 H -0.40 0.35 -0.83 -0.55 8.41 6.98 1lreA1 HIS 36 HA -0.05 0.02 0.31 -0.75 4.63 4.16 1lreA1 HIS 36 HB2 -0.02 0.23 0.11 -0.04 3.26 3.55 1lreA1 HIS 36 HB3 -0.02 -0.13 0.16 -0.04 3.20 3.16 1lreA1 HIS 36 HD2 -0.03 -0.08 0.04 -0.04 6.97 6.86 1lreA1 HIS 36 HE1 -0.03 -0.12 0.06 -0.04 7.75 7.63 1lreA1 LEU 37 H -0.05 0.13 -0.43 -0.55 8.37 7.47 1lreA1 LEU 37 HA 0.05 0.02 0.30 -0.75 4.35 3.96 1lreA1 LEU 37 HB2 -0.08 -0.04 -0.08 -0.04 1.64 1.41 1lreA1 LEU 37 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.52 1lreA1 LEU 37 HG -0.02 0.08 0.01 -0.04 1.64 1.67 1lreA1 LEU 37 HD13 -0.11 -0.04 -0.05 -0.04 0.93 0.70 1lreA1 LEU 37 HD23 0.13 0.01 0.04 -0.04 0.89 1.03 1lreA1 PRO 38 HA 0.03 0.23 0.50 -0.51 4.44 4.68 1lreA1 PRO 38 HB2 0.04 -0.13 0.12 -0.04 2.28 2.27 1lreA1 PRO 38 HB3 0.03 0.11 0.16 -0.04 2.02 2.28 1lreA1 PRO 38 HG2 0.06 -0.20 0.03 -0.04 2.03 1.89 1lreA1 PRO 38 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1lreA1 PRO 38 HD2 0.07 0.03 0.20 -0.04 3.68 3.95 1lreA1 PRO 38 HD3 0.05 0.23 0.20 -0.04 3.65 4.10 1lreA1 PRO 39 HA 0.06 0.17 0.40 -0.51 4.44 4.55 1lreA1 PRO 39 HB2 0.04 0.04 0.04 -0.04 2.28 2.35 1lreA1 PRO 39 HB3 0.03 0.10 0.11 -0.04 2.02 2.23 1lreA1 PRO 39 HG2 0.03 -0.12 0.19 -0.04 2.03 2.09 1lreA1 PRO 39 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 1lreA1 PRO 39 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 1lreA1 PRO 39 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 1lreA1 VAL 40 H 0.05 0.21 0.03 -0.55 8.24 7.98 1lreA1 VAL 40 HA 0.06 0.06 0.34 -0.75 4.13 3.84 1lreA1 VAL 40 HB 0.04 0.04 0.14 -0.04 2.12 2.30 1lreA1 VAL 40 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 1lreA1 VAL 40 HG23 0.05 0.01 -0.02 -0.04 0.95 0.96 1lreA1 ARG 41 H 0.08 0.06 -0.70 -0.55 8.46 7.34 1lreA1 ARG 41 HA 0.18 0.04 0.40 -0.75 4.34 4.21 1lreA1 ARG 41 HB2 0.08 0.02 0.01 -0.04 1.90 1.97 1lreA1 ARG 41 HB3 0.10 0.07 -0.05 -0.04 1.80 1.87 1lreA1 ARG 41 HG2 0.18 -0.02 0.04 -0.04 1.67 1.83 1lreA1 ARG 41 HG3 0.10 -0.03 0.03 -0.04 1.67 1.73 1lreA1 ARG 41 HD2 0.12 0.03 0.05 -0.04 3.22 3.38 1lreA1 ARG 41 HD3 0.13 0.01 0.06 -0.04 3.22 3.39 1lreA1 LEU 42 H 0.09 0.56 -0.08 -0.55 8.37 8.38 1lreA1 LEU 42 HA 0.20 -0.00 0.39 -0.75 4.35 4.18 1lreA1 LEU 42 HB2 0.16 0.07 0.09 -0.04 1.64 1.92 1lreA1 LEU 42 HB3 0.31 -0.07 0.04 -0.04 1.64 1.88 1lreA1 LEU 42 HG -0.05 -0.10 -0.12 -0.04 1.64 1.33 1lreA1 LEU 42 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.58 1lreA1 LEU 42 HD23 -0.48 -0.02 -0.17 -0.04 0.89 0.17 1lreA1 ALA 43 H 0.14 0.38 -0.68 -0.55 8.40 7.69 1lreA1 ALA 43 HA 0.10 0.05 0.51 -0.75 4.34 4.25 1lreA1 ALA 43 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 1lreA1 GLU 44 H 0.13 0.60 0.08 -0.55 8.60 8.87 1lreA1 GLU 44 HA 0.10 0.02 0.42 -0.75 4.29 4.07 1lreA1 GLU 44 HB2 0.21 0.11 0.22 -0.04 2.09 2.59 1lreA1 GLU 44 HB3 0.17 -0.03 0.05 -0.04 1.99 2.14 1lreA1 GLU 44 HG2 0.08 -0.06 0.05 -0.04 2.34 2.38 1lreA1 GLU 44 HG3 0.10 0.19 0.13 -0.04 2.34 2.72 1lreA1 LEU 45 H 0.15 0.58 -0.17 -0.55 8.37 8.38 1lreA1 LEU 45 HA 0.18 -0.00 0.35 -0.75 4.35 4.12 1lreA1 LEU 45 HB2 -1.25 0.03 0.05 -0.04 1.64 0.44 1lreA1 LEU 45 HB3 0.00 0.10 0.17 -0.04 1.64 1.87 1lreA1 LEU 45 HG 0.32 -0.01 -0.43 -0.04 1.64 1.49 1lreA1 LEU 45 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.61 1lreA1 LEU 45 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1lreA1 HIS 46 H 0.24 0.53 -0.29 -0.55 8.41 8.34 1lreA1 HIS 46 HA -0.29 -0.06 0.36 -0.75 4.63 3.89 1lreA1 HIS 46 HB2 -0.63 0.34 0.26 -0.04 3.26 3.18 1lreA1 HIS 46 HB3 -0.22 0.07 0.14 -0.04 3.20 3.14 1lreA1 HIS 46 HD2 -0.25 -0.00 -0.19 -0.04 6.97 6.48 1lreA1 HIS 46 HE1 -0.86 -0.03 0.01 -0.04 7.75 6.83 1lreA1 ALA 47 H 0.09 0.54 -0.43 -0.55 8.40 8.06 1lreA1 ALA 47 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1lreA1 ALA 47 HB3 0.06 0.07 0.14 -0.04 1.41 1.64 1lreA1 ASP 48 H 0.07 0.61 -0.10 -0.55 8.40 8.42 1lreA1 ASP 48 HA 0.03 -0.02 0.45 -0.75 4.63 4.34 1lreA1 ASP 48 HB2 0.12 0.21 0.23 -0.04 2.71 3.22 1lreA1 ASP 48 HB3 0.07 -0.05 -0.01 -0.04 2.70 2.67 1lreA1 LEU 49 H -0.04 0.55 -0.28 -0.55 8.37 8.06 1lreA1 LEU 49 HA -0.17 0.01 0.48 -0.75 4.35 3.93 1lreA1 LEU 49 HB2 -0.18 0.17 0.14 -0.04 1.64 1.74 1lreA1 LEU 49 HB3 -1.28 -0.10 0.01 -0.04 1.64 0.22 1lreA1 LEU 49 HG -0.07 0.35 -0.06 -0.04 1.64 1.81 1lreA1 LEU 49 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1lreA1 LEU 49 HD23 -0.19 -0.02 -0.10 -0.04 0.89 0.54 1lreA1 LYS 50 H 0.01 0.61 -0.10 -0.55 8.42 8.38 1lreA1 LYS 50 HA 0.13 0.02 0.50 -0.75 4.32 4.21 1lreA1 LYS 50 HB2 -0.00 0.14 0.26 -0.04 1.87 2.23 1lreA1 LYS 50 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.76 1lreA1 LYS 50 HG2 -0.31 0.29 0.13 -0.04 1.46 1.52 1lreA1 LYS 50 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 1lreA1 LYS 50 HD2 -0.29 -0.10 -0.05 -0.04 1.69 1.21 1lreA1 LYS 50 HD3 -0.65 0.06 0.01 -0.04 1.68 1.06 1lreA1 LYS 50 HE2 -0.09 -0.01 0.06 -0.04 2.99 2.91 1lreA1 LYS 50 HE3 -0.10 -0.11 0.10 -0.04 2.99 2.84 1lreA1 ILE 51 H 0.02 0.62 -0.05 -0.55 8.25 8.28 1lreA1 ILE 51 HA 0.02 0.02 0.43 -0.75 4.18 3.89 1lreA1 ILE 51 HB 0.01 0.08 0.18 -0.04 1.89 2.12 1lreA1 ILE 51 HG12 0.02 0.32 0.17 -0.04 1.49 1.95 1lreA1 ILE 51 HG13 0.02 -0.02 0.03 -0.04 1.21 1.19 1lreA1 ILE 51 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1lreA1 ILE 51 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 1lreA1 GLN 52 H 0.00 0.51 -0.32 -0.55 8.47 8.12 1lreA1 GLN 52 HA -0.01 -0.00 0.39 -0.75 4.36 3.98 1lreA1 GLN 52 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 1lreA1 GLN 52 HB3 -0.06 0.06 0.16 -0.04 2.02 2.15 1lreA1 GLN 52 HG2 -0.06 -0.00 -0.02 -0.04 2.40 2.27 1lreA1 GLN 52 HG3 -0.05 -0.08 -0.08 -0.04 2.39 2.15 1lreA1 GLN 52 HE21 -0.06 -0.01 0.06 -0.04 6.97 6.92 1lreA1 GLN 52 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1lreA1 GLU 53 H 0.04 0.34 -0.66 -0.55 8.60 7.78 1lreA1 GLU 53 HA 0.06 -0.06 0.53 -0.75 4.29 4.07 1lreA1 GLU 53 HB2 0.22 0.34 0.30 -0.04 2.09 2.90 1lreA1 GLU 53 HB3 0.09 0.10 0.33 -0.04 1.99 2.46 1lreA1 GLU 53 HG2 0.10 -0.09 0.09 -0.04 2.34 2.40 1lreA1 GLU 53 HG3 0.27 -0.14 0.13 -0.04 2.34 2.56 1lreA1 ARG 54 H 0.04 0.68 0.15 -0.55 8.46 8.78 1lreA1 ARG 54 HA 0.04 -0.01 0.43 -0.75 4.34 4.05 1lreA1 ARG 54 HB2 0.02 0.05 0.18 -0.04 1.90 2.11 1lreA1 ARG 54 HB3 0.03 0.11 0.17 -0.04 1.80 2.07 1lreA1 ARG 54 HG2 0.04 -0.07 -0.05 -0.04 1.67 1.54 1lreA1 ARG 54 HG3 0.02 -0.00 0.08 -0.04 1.67 1.73 1lreA1 ARG 54 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1lreA1 ARG 54 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1lreA1 ASP 55 H 0.04 0.51 -0.46 -0.55 8.40 7.94 1lreA1 ASP 55 HA 0.08 -0.00 0.45 -0.75 4.63 4.41 1lreA1 ASP 55 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 1lreA1 ASP 55 HB3 0.02 -0.09 0.01 -0.04 2.70 2.61 1lreA1 GLU 56 H 0.08 0.47 -0.27 -0.55 8.60 8.33 1lreA1 GLU 56 HA 0.23 0.00 0.56 -0.75 4.29 4.33 1lreA1 GLU 56 HB2 0.08 0.11 0.35 -0.04 2.09 2.60 1lreA1 GLU 56 HB3 0.13 -0.12 0.10 -0.04 1.99 2.05 1lreA1 GLU 56 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.28 1lreA1 GLU 56 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1lreA1 LEU 57 H 0.11 0.55 -0.05 -0.55 8.37 8.44 1lreA1 LEU 57 HA 0.09 0.09 0.61 -0.75 4.35 4.38 1lreA1 LEU 57 HB2 0.05 0.04 0.15 -0.04 1.64 1.84 1lreA1 LEU 57 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1lreA1 LEU 57 HG 0.08 -0.09 0.03 -0.04 1.64 1.63 1lreA1 LEU 57 HD13 0.05 -0.05 -0.15 -0.04 0.93 0.75 1lreA1 LEU 57 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1lreA1 ALA 58 H 0.09 0.53 0.04 -0.55 8.40 8.51 1lreA1 ALA 58 HA 0.03 0.05 0.38 -0.75 4.34 4.05 1lreA1 ALA 58 HB3 0.07 0.02 0.17 -0.04 1.41 1.63 1lreA1 TRP 59 H 0.28 0.48 -0.33 -0.55 7.97 7.85 1lreA1 TRP 59 HA 0.00 -0.04 0.44 -0.75 4.62 4.27 1lreA1 TRP 59 HB2 0.00 0.00 0.11 -0.04 3.23 3.31 1lreA1 TRP 59 HB3 0.00 0.21 0.22 -0.04 3.23 3.63 1lreA1 TRP 59 HD1 0.00 -0.03 -0.04 -0.04 7.22 7.11 1lreA1 TRP 59 HE1 0.00 -0.15 0.07 -0.04 10.20 10.08 1lreA1 TRP 59 HE3 0.00 0.22 0.03 -0.04 7.59 7.80 1lreA1 TRP 59 HZ2 0.00 0.01 0.02 -0.04 7.44 7.43 1lreA1 TRP 59 HZ3 0.00 0.04 0.02 -0.04 7.13 7.14 1lreA1 TRP 59 HH2 0.00 0.06 -0.00 -0.04 7.19 7.20 1lreA1 LYS 60 H 0.21 0.37 -0.50 -0.55 8.42 7.95 1lreA1 LYS 60 HA -0.84 -0.09 0.36 -0.75 4.32 3.00 1lreA1 LYS 60 HB2 0.06 0.10 0.45 -0.04 1.87 2.43 1lreA1 LYS 60 HB3 -0.08 -0.04 0.06 -0.04 1.79 1.70 1lreA1 LYS 60 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 1lreA1 LYS 60 HG3 0.26 -0.09 0.14 -0.04 1.46 1.72 1lreA1 LYS 60 HD2 0.25 -0.11 0.01 -0.04 1.69 1.81 1lreA1 LYS 60 HD3 0.14 -0.00 -0.09 -0.04 1.68 1.68 1lreA1 LYS 60 HE2 0.05 0.02 0.03 -0.04 2.99 3.05 1lreA1 LYS 60 HE3 0.10 -0.08 0.01 -0.04 2.99 2.98 1lreA1 LYS 61 H -0.14 0.42 -0.73 -0.55 8.42 7.41 1lreA1 LYS 61 HA -0.14 0.02 0.44 -0.75 4.32 3.89 1lreA1 LYS 61 HB2 -0.06 0.06 0.17 -0.04 1.87 2.00 1lreA1 LYS 61 HB3 -0.08 0.04 0.13 -0.04 1.79 1.84 1lreA1 LYS 61 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 1lreA1 LYS 61 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1lreA1 LYS 61 HD2 -0.07 -0.01 -0.16 -0.04 1.69 1.41 1lreA1 LYS 61 HD3 -0.08 -0.02 0.09 -0.04 1.68 1.62 1lreA1 LYS 61 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1lreA1 LYS 61 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1lreA1 LEU 62 H -0.26 0.33 -0.02 -0.55 8.37 7.88 1lreA1 LEU 62 HA -0.14 0.05 0.39 -0.75 4.35 3.90 1lreA1 LEU 62 HB2 -0.60 0.12 0.39 -0.04 1.64 1.51 1lreA1 LEU 62 HB3 -0.11 -0.22 0.11 -0.04 1.64 1.37 1lreA1 LEU 62 HG -0.01 0.18 0.08 -0.04 1.64 1.85 1lreA1 LEU 62 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.01 1lreA1 LEU 62 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 1lreA1 LYS 63 H -1.21 0.46 0.09 -0.55 8.42 7.22 1lreA1 LYS 63 HA -0.24 -0.16 0.39 -0.75 4.32 3.56 1lreA1 LYS 63 HB2 -1.93 -0.07 0.11 -0.04 1.87 -0.06 1lreA1 LYS 63 HB3 -1.09 0.12 0.08 -0.04 1.79 0.87 1lreA1 LYS 63 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.38 1lreA1 LYS 63 HG3 0.18 -0.01 0.01 -0.04 1.46 1.59 1lreA1 LYS 63 HD2 -0.22 0.02 -0.09 -0.04 1.69 1.36 1lreA1 LYS 63 HD3 -0.17 0.07 -0.45 -0.04 1.68 1.09 1lreA1 LYS 63 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 1lreA1 LYS 63 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1lreA1 LEU 64 H -0.44 0.49 -0.30 -0.55 8.37 7.57 1lreA1 LEU 64 HA -0.15 -0.03 0.40 -0.75 4.35 3.82 1lreA1 LEU 64 HB2 -0.19 0.15 0.24 -0.04 1.64 1.80 1lreA1 LEU 64 HB3 -0.11 -0.07 0.06 -0.04 1.64 1.48 1lreA1 LEU 64 HG -0.28 -0.05 0.18 -0.04 1.64 1.45 1lreA1 LEU 64 HD13 -0.12 -0.05 -0.08 -0.04 0.93 0.64 1lreA1 LEU 64 HD23 -0.09 -0.03 0.05 -0.04 0.89 0.77 1lreA1 ASP 65 H -0.17 0.54 -0.18 -0.55 8.40 8.04 1lreA1 ASP 65 HA -0.07 0.06 0.64 -0.75 4.63 4.51 1lreA1 ASP 65 HB2 -0.10 0.35 0.23 -0.04 2.71 3.15 1lreA1 ASP 65 HB3 -0.06 -0.10 0.00 -0.04 2.70 2.50 1lreA1 GLY 66 H -0.12 0.35 -0.29 -0.55 8.43 7.82 1lreA1 GLY 66 HA2 -0.04 -0.04 0.28 -0.51 4.01 3.70 1lreA1 GLY 66 HA3 -0.03 0.13 0.64 -0.51 4.01 4.24 1lreA1 LEU 67 H -0.09 0.27 -0.20 -0.55 8.37 7.80 1lreA1 LEU 67 HA -0.01 0.26 0.72 -0.75 4.35 4.57 1lreA1 LEU 67 HB2 -0.09 -0.24 0.06 -0.04 1.64 1.33 1lreA1 LEU 67 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 1lreA1 LEU 67 HG -0.06 0.02 0.00 -0.04 1.64 1.56 1lreA1 LEU 67 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1lreA1 LEU 67 HD23 -0.05 0.08 -0.53 -0.04 0.89 0.35 1lreA1 ASP 68 H 0.02 0.12 -0.10 -0.55 8.40 7.89 1lreA1 ASP 68 HA 0.14 0.03 0.61 -0.75 4.63 4.65 1lreA1 ASP 68 HB2 0.55 -0.01 0.16 -0.04 2.71 3.37 1lreA1 ASP 68 HB3 0.34 0.16 0.15 -0.04 2.70 3.31 1lreA1 GLU 69 H 0.04 0.48 -0.94 -0.55 8.60 7.63 1lreA1 GLU 69 HA 0.04 0.09 0.27 -0.75 4.29 3.94 1lreA1 GLU 69 HB2 0.02 0.02 -0.01 -0.04 2.09 2.09 1lreA1 GLU 69 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1lreA1 GLU 69 HG2 0.01 -0.23 -0.36 -0.04 2.34 1.72 1lreA1 GLU 69 HG3 0.01 0.18 -0.01 -0.04 2.34 2.48 1lreA1 ASP 70 H 0.06 -0.11 -0.64 -0.55 8.40 7.16 1lreA1 ASP 70 HA 0.03 0.26 0.72 -0.75 4.63 4.89 1lreA1 ASP 70 HB2 0.04 -0.08 0.08 -0.04 2.71 2.71 1lreA1 ASP 70 HB3 0.03 -0.01 -0.03 -0.04 2.70 2.65 1lreA1 GLY 71 H 0.08 0.10 -0.10 -0.55 8.43 7.97 1lreA1 GLY 71 HA2 0.07 -0.01 0.30 -0.51 4.01 3.86 1lreA1 GLY 71 HA3 0.03 0.26 0.60 -0.51 4.01 4.39 1lreA1 GLU 72 H 0.05 -0.04 -0.10 -0.55 8.60 7.97 1lreA1 GLU 72 HA 0.00 0.25 0.61 -0.75 4.29 4.40 1lreA1 GLU 72 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 1lreA1 GLU 72 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 1lreA1 GLU 72 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1lreA1 GLU 72 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1lreA1 LYS 73 H 0.09 0.05 0.10 -0.55 8.42 8.11 1lreA1 LYS 73 HA 0.05 0.16 0.41 -0.75 4.32 4.19 1lreA1 LYS 73 HB2 0.39 -0.15 0.16 -0.04 1.87 2.24 1lreA1 LYS 73 HB3 0.31 0.11 0.07 -0.04 1.79 2.24 1lreA1 LYS 73 HG2 0.09 -0.05 0.10 -0.04 1.46 1.56 1lreA1 LYS 73 HG3 0.14 0.00 0.02 -0.04 1.46 1.58 1lreA1 LYS 73 HD2 0.11 0.03 -0.02 -0.04 1.69 1.76 1lreA1 LYS 73 HD3 0.13 0.03 0.02 -0.04 1.68 1.81 1lreA1 LYS 73 HE2 0.05 0.04 -0.01 -0.04 2.99 3.04 1lreA1 LYS 73 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 1lreA1 GLU 74 H 0.14 0.03 -0.08 -0.55 8.60 8.15 1lreA1 GLU 74 HA -1.40 0.08 0.35 -0.75 4.29 2.57 1lreA1 GLU 74 HB2 0.06 0.00 0.09 -0.04 2.09 2.21 1lreA1 GLU 74 HB3 0.04 -0.05 0.03 -0.04 1.99 1.98 1lreA1 GLU 74 HG2 -0.19 0.07 -0.28 -0.04 2.34 1.90 1lreA1 GLU 74 HG3 -0.70 -0.02 0.02 -0.04 2.34 1.60 1lreA1 ALA 75 H -0.10 -0.01 -0.97 -0.55 8.40 6.78 1lreA1 ALA 75 HA -0.12 0.02 0.41 -0.75 4.34 3.90 1lreA1 ALA 75 HB3 -0.04 0.03 0.19 -0.04 1.41 1.54 1lreA1 ARG 76 H -0.10 0.53 -0.09 -0.55 8.46 8.24 1lreA1 ARG 76 HA -0.06 0.01 0.39 -0.75 4.34 3.92 1lreA1 ARG 76 HB2 -0.04 0.04 0.17 -0.04 1.90 2.04 1lreA1 ARG 76 HB3 -0.07 0.10 0.14 -0.04 1.80 1.93 1lreA1 ARG 76 HG2 -0.04 -0.03 -0.11 -0.04 1.67 1.45 1lreA1 ARG 76 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.65 1lreA1 ARG 76 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1lreA1 ARG 76 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1lreA1 LEU 77 H -0.24 0.30 -0.43 -0.55 8.37 7.45 1lreA1 LEU 77 HA -0.13 0.01 0.40 -0.75 4.35 3.88 1lreA1 LEU 77 HB2 -0.47 0.25 0.15 -0.04 1.64 1.53 1lreA1 LEU 77 HB3 -0.29 -0.04 0.03 -0.04 1.64 1.30 1lreA1 LEU 77 HG -0.32 0.07 0.04 -0.04 1.64 1.39 1lreA1 LEU 77 HD13 -0.93 -0.02 -0.01 -0.04 0.93 -0.08 1lreA1 LEU 77 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.63 1lreA1 ILE 78 H -0.19 0.39 -0.21 -0.55 8.25 7.69 1lreA1 ILE 78 HA -0.11 0.01 0.43 -0.75 4.18 3.76 1lreA1 ILE 78 HB -0.11 0.21 0.27 -0.04 1.89 2.23 1lreA1 ILE 78 HG12 -0.12 -0.03 0.03 -0.04 1.49 1.33 1lreA1 ILE 78 HG13 -0.21 0.09 0.08 -0.04 1.21 1.13 1lreA1 ILE 78 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1lreA1 ILE 78 HD13 -0.10 -0.02 -0.01 -0.04 0.88 0.71 1lreA1 ARG 79 H -0.08 0.57 -0.04 -0.55 8.46 8.35 1lreA1 ARG 79 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1lreA1 ARG 79 HB2 -0.05 0.09 0.15 -0.04 1.90 2.05 1lreA1 ARG 79 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1lreA1 ARG 79 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 1lreA1 ARG 79 HG3 -0.05 0.14 0.01 -0.04 1.67 1.73 1lreA1 ARG 79 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1lreA1 ARG 79 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1lreA1 ASN 80 H -0.06 0.52 -0.27 -0.55 8.53 8.18 1lreA1 ASN 80 HA -0.02 0.02 0.44 -0.75 4.76 4.44 1lreA1 ASN 80 HB2 -0.06 0.13 0.23 -0.04 2.88 3.15 1lreA1 ASN 80 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 1lreA1 ASN 80 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.91 1lreA1 ASN 80 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1lreA1 LEU 81 H -0.06 0.62 -0.08 -0.55 8.37 8.30 1lreA1 LEU 81 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 1lreA1 LEU 81 HB2 -0.07 0.28 0.24 -0.04 1.64 2.05 1lreA1 LEU 81 HB3 -0.04 0.04 0.01 -0.04 1.64 1.60 1lreA1 LEU 81 HG -0.06 -0.01 -0.00 -0.04 1.64 1.53 1lreA1 LEU 81 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 1lreA1 LEU 81 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1lreA1 ASN 82 H -0.04 0.52 -0.34 -0.55 8.53 8.13 1lreA1 ASN 82 HA -0.02 0.01 0.38 -0.75 4.76 4.37 1lreA1 ASN 82 HB2 -0.03 0.17 0.18 -0.04 2.88 3.16 1lreA1 ASN 82 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.66 1lreA1 ASN 82 HD21 -0.04 0.01 -0.10 -0.04 7.03 6.86 1lreA1 ASN 82 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1lreA1 VAL 83 H -0.02 0.41 -0.34 -0.55 8.24 7.74 1lreA1 VAL 83 HA -0.04 0.04 0.41 -0.75 4.13 3.79 1lreA1 VAL 83 HB -0.02 0.18 0.33 -0.04 2.12 2.57 1lreA1 VAL 83 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.77 1lreA1 VAL 83 HG23 -0.03 -0.03 -0.00 -0.04 0.95 0.85 1lreA1 ILE 84 H 0.02 0.61 -0.05 -0.55 8.25 8.28 1lreA1 ILE 84 HA 0.11 0.05 0.41 -0.75 4.18 3.99 1lreA1 ILE 84 HB 0.08 0.10 0.18 -0.04 1.89 2.20 1lreA1 ILE 84 HG12 0.19 -0.02 0.01 -0.04 1.49 1.63 1lreA1 ILE 84 HG13 0.08 -0.00 0.04 -0.04 1.21 1.29 1lreA1 ILE 84 HG23 0.30 -0.01 -0.12 -0.04 0.93 1.05 1lreA1 ILE 84 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 1lreA1 LEU 85 H 0.05 0.66 -0.09 -0.55 8.37 8.43 1lreA1 LEU 85 HA 0.11 -0.15 0.31 -0.75 4.35 3.87 1lreA1 LEU 85 HB2 0.01 0.15 0.07 -0.04 1.64 1.83 1lreA1 LEU 85 HB3 0.02 -0.15 -0.16 -0.04 1.64 1.31 1lreA1 LEU 85 HG 0.03 0.19 0.14 -0.04 1.64 1.95 1lreA1 LEU 85 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.75 1lreA1 LEU 85 HD23 0.05 -0.08 -0.11 -0.04 0.89 0.71 1lreA1 ALA 86 H -0.04 0.22 -1.04 -0.55 8.40 7.00 1lreA1 ALA 86 HA -0.04 0.01 0.55 -0.75 4.34 4.10 1lreA1 ALA 86 HB3 -0.06 0.03 0.15 -0.04 1.41 1.49 1lreA1 LYS 87 H -0.26 0.42 -0.07 -0.55 8.42 7.95 1lreA1 LYS 87 HA -0.29 0.07 0.58 -0.75 4.32 3.92 1lreA1 LYS 87 HB2 -0.40 0.04 0.13 -0.04 1.87 1.60 1lreA1 LYS 87 HB3 -1.51 0.03 0.15 -0.04 1.79 0.42 1lreA1 LYS 87 HG2 -0.90 -0.01 -0.01 -0.04 1.46 0.51 1lreA1 LYS 87 HG3 -0.31 -0.01 0.10 -0.04 1.46 1.20 1lreA1 LYS 87 HD2 -0.21 -0.00 -0.03 -0.04 1.69 1.40 1lreA1 LYS 87 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 1lreA1 LYS 87 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.93 1lreA1 LYS 87 HE3 -0.10 0.03 0.01 -0.04 2.99 2.89 1lreA1 TYR 88 H -0.21 0.25 -0.22 -0.55 8.29 7.57 1lreA1 TYR 88 HA 0.01 0.21 0.79 -0.75 4.56 4.82 1lreA1 TYR 88 HB2 0.01 -0.13 -0.06 -0.04 3.06 2.85 1lreA1 TYR 88 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1lreA1 TYR 88 HD2 0.03 0.01 -0.14 -0.04 7.15 7.01 1lreA1 TYR 88 HE2 0.05 -0.06 0.00 -0.04 6.85 6.80 1lreA1 GLY 89 H -0.01 0.13 -0.29 -0.55 8.43 7.72 1lreA1 GLY 89 HA2 0.01 0.14 0.46 -0.51 4.01 4.11 1lreA1 GLY 89 HA3 0.02 0.00 0.35 -0.51 4.01 3.88 1lreA1 LEU 90 H 0.11 -0.03 -0.50 -0.55 8.37 7.41 1lreA1 LEU 90 HA 0.04 0.15 0.37 -0.75 4.35 4.15 1lreA1 LEU 90 HB2 0.10 -0.13 -0.01 -0.04 1.64 1.55 1lreA1 LEU 90 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 1lreA1 LEU 90 HG 0.15 0.09 -0.10 -0.04 1.64 1.75 1lreA1 LEU 90 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1lreA1 LEU 90 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 1lreA1 ASP 91 H 0.03 0.01 -0.32 -0.55 8.40 7.57 1lreA1 ASP 91 HA 0.00 0.16 0.44 -0.75 4.63 4.49 1lreA1 ASP 91 HB2 0.01 -0.11 -0.31 -0.04 2.71 2.25 1lreA1 ASP 91 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.76 1lreA1 GLY 92 H 0.01 0.32 -0.04 -0.55 8.43 8.17 1lreA1 GLY 92 HA2 -0.00 0.15 0.76 -0.51 4.01 4.41 1lreA1 GLY 92 HA3 -0.00 0.04 0.18 -0.51 4.01 3.72 1lreA1 LYS 93 H -0.01 0.17 0.08 -0.55 8.42 8.11 1lreA1 LYS 93 HA -0.00 0.10 0.77 -0.75 4.32 4.43 1lreA1 LYS 93 HB2 -0.00 0.01 0.05 -0.04 1.87 1.88 1lreA1 LYS 93 HB3 -0.01 0.01 0.20 -0.04 1.79 1.96 1lreA1 LYS 93 HG2 -0.00 0.05 -0.20 -0.04 1.46 1.26 1lreA1 LYS 93 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1lreA1 LYS 93 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1lreA1 LYS 93 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1lreA1 LYS 93 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1lreA1 LYS 93 HE3 -0.00 0.07 -0.07 -0.04 2.99 2.94 1lreA1 LYS 94 H -0.00 0.13 0.21 -0.55 8.42 8.21 1lreA1 LYS 94 HA -0.01 0.21 0.83 -0.75 4.32 4.59 1lreA1 LYS 94 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1lreA1 LYS 94 HB3 -0.01 0.01 -0.16 -0.04 1.79 1.58 1lreA1 LYS 94 HG2 -0.00 -0.03 0.10 -0.04 1.46 1.48 1lreA1 LYS 94 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.17 1lreA1 LYS 94 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1lreA1 LYS 94 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1lreA1 LYS 94 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1lreA1 LYS 94 HE3 -0.03 0.11 0.03 -0.04 2.99 3.06 1lreA1 ASP 95 H -0.00 -0.07 0.15 -0.55 8.40 7.93 1lreA1 ASP 95 HA -0.00 0.07 0.50 -0.75 4.63 4.45 1lreA1 ASP 95 HB2 -0.00 0.00 0.22 -0.04 2.71 2.89 1lreA1 ASP 95 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 1lreA1 ALA 96 H -0.00 0.18 0.17 -0.55 8.40 8.20 1lreA1 ALA 96 HA -0.00 0.20 0.72 -0.75 4.34 4.50 1lreA1 ALA 96 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1lreA1 ARG 97 H -0.00 0.01 -0.35 -0.55 8.46 7.57 1lreA1 ARG 97 HA -0.00 0.19 0.40 -0.75 4.34 4.17 1lreA1 ARG 97 HB2 -0.00 0.02 -0.47 -0.04 1.90 1.40 1lreA1 ARG 97 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 1lreA1 ARG 97 HG2 -0.00 0.05 0.09 -0.04 1.67 1.77 1lreA1 ARG 97 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.62 1lreA1 ARG 97 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1lreA1 ARG 97 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20