============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 7 0.900 26.546 -14.609 50.112 -99.200 -91.000 TYR 14 0.840 20.084 -6.303 40.355 -99.200 -91.000 TRP 15 1.040 25.803 -12.426 40.542 -99.200 -91.000 TRP6 15 1.020 26.694 -14.128 39.163 -99.200 -91.000 TRP 23 1.040 29.236 -17.768 37.923 -99.200 -91.000 TRP6 23 1.020 30.551 -17.198 36.039 -99.200 -91.000 TRP 26 1.040 27.552 -23.079 41.962 -99.200 -91.000 TRP6 26 1.020 26.633 -22.641 39.828 -99.200 -91.000 PHE 31 1.000 28.609 -26.692 34.685 -99.200 -91.000 PHE 41 1.000 37.073 -14.379 34.684 -99.200 -91.000 PHE 56 1.000 33.071 -14.603 30.741 -99.200 -91.000 TYR 58 0.840 43.865 -11.693 26.704 -99.200 -91.000 HIS 62 0.900 42.749 -22.510 31.845 -99.200 -91.000 TYR 68 0.840 29.751 -15.280 26.089 -99.200 -91.000 HIS 73 0.900 23.770 -22.178 28.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkyE1 SER 15 HA 0.06 -0.06 0.21 -0.75 4.49 3.94 1lkyE1 SER 15 HB2 0.08 -0.01 0.02 -0.04 3.95 4.00 1lkyE1 SER 15 HB3 0.06 0.00 0.07 -0.04 3.93 4.02 1lkyE1 ILE 16 H 0.14 0.04 0.06 -0.55 8.25 7.95 1lkyE1 ILE 16 HA 0.15 0.14 0.56 -0.75 4.18 4.27 1lkyE1 ILE 16 HB 0.37 -0.01 0.02 -0.04 1.89 2.24 1lkyE1 ILE 16 HG12 0.33 0.01 -0.01 -0.04 1.49 1.79 1lkyE1 ILE 16 HG13 0.18 0.03 -0.06 -0.04 1.21 1.32 1lkyE1 ILE 16 HG23 0.36 -0.21 0.07 -0.04 0.93 1.12 1lkyE1 ILE 16 HD13 0.20 -0.01 0.03 -0.04 0.88 1.06 1lkyE1 ARG 17 H 0.37 0.12 0.02 -0.55 8.46 8.42 1lkyE1 ARG 17 HA 0.14 0.29 0.90 -0.75 4.34 4.91 1lkyE1 ARG 17 HB2 0.28 -0.03 0.16 -0.04 1.90 2.27 1lkyE1 ARG 17 HB3 0.18 -0.01 0.09 -0.04 1.80 2.01 1lkyE1 ARG 17 HG2 0.10 0.11 -0.14 -0.04 1.67 1.70 1lkyE1 ARG 17 HG3 0.12 -0.03 -0.12 -0.04 1.67 1.60 1lkyE1 ARG 17 HD2 0.08 -0.02 0.00 -0.04 3.22 3.24 1lkyE1 ARG 17 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 1lkyE1 LEU 18 H 0.05 0.21 -0.23 -0.55 8.37 7.84 1lkyE1 LEU 18 HA -0.93 0.05 0.45 -0.75 4.35 3.17 1lkyE1 LEU 18 HB2 -0.10 0.01 -0.01 -0.04 1.64 1.51 1lkyE1 LEU 18 HB3 -0.27 0.08 -0.17 -0.04 1.64 1.24 1lkyE1 LEU 18 HG -0.12 -0.10 -0.05 -0.04 1.64 1.33 1lkyE1 LEU 18 HD13 0.05 0.07 -0.00 -0.04 0.93 1.01 1lkyE1 LEU 18 HD23 -1.31 -0.02 -0.01 -0.04 0.89 -0.49 1lkyE1 PRO 19 HA -0.03 0.09 0.37 -0.51 4.44 4.36 1lkyE1 PRO 19 HB2 -0.14 -0.12 -0.04 -0.04 2.28 1.95 1lkyE1 PRO 19 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 1lkyE1 PRO 19 HG2 -0.15 0.03 0.06 -0.04 2.03 1.93 1lkyE1 PRO 19 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1lkyE1 PRO 19 HD2 -0.74 0.05 0.13 -0.04 3.68 3.09 1lkyE1 PRO 19 HD3 -1.58 0.21 0.25 -0.04 3.65 2.48 1lkyE1 ALA 20 H 0.02 0.13 0.14 -0.55 8.40 8.15 1lkyE1 ALA 20 HA -0.01 0.17 0.36 -0.75 4.34 4.11 1lkyE1 ALA 20 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 1lkyE1 HIS 21 H 0.26 0.08 -0.12 -0.55 8.41 8.08 1lkyE1 HIS 21 HA -0.05 0.08 0.34 -0.75 4.63 4.24 1lkyE1 HIS 21 HB2 -0.13 0.01 -0.01 -0.04 3.26 3.09 1lkyE1 HIS 21 HB3 -0.13 -0.03 0.02 -0.04 3.20 3.01 1lkyE1 HIS 21 HD2 -0.04 -0.04 0.00 -0.04 6.97 6.85 1lkyE1 HIS 21 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 1lkyE1 LEU 22 H -0.08 0.37 -0.73 -0.55 8.37 7.39 1lkyE1 LEU 22 HA -0.12 0.10 0.77 -0.75 4.35 4.35 1lkyE1 LEU 22 HB2 -0.26 0.11 -0.05 -0.04 1.64 1.40 1lkyE1 LEU 22 HB3 -0.12 0.03 0.11 -0.04 1.64 1.62 1lkyE1 LEU 22 HG -0.35 -0.15 -0.20 -0.04 1.64 0.90 1lkyE1 LEU 22 HD13 -0.34 0.01 -0.07 -0.04 0.93 0.48 1lkyE1 LEU 22 HD23 -1.50 0.05 -0.09 -0.04 0.89 -0.69 1lkyE1 ARG 23 H 0.03 0.44 -0.22 -0.55 8.46 8.15 1lkyE1 ARG 23 HA 0.05 0.09 0.43 -0.75 4.34 4.16 1lkyE1 ARG 23 HB2 0.00 0.28 0.19 -0.04 1.90 2.34 1lkyE1 ARG 23 HB3 0.02 -0.08 -0.05 -0.04 1.80 1.65 1lkyE1 ARG 23 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.57 1lkyE1 ARG 23 HG3 0.01 -0.02 0.04 -0.04 1.67 1.67 1lkyE1 ARG 23 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.03 1lkyE1 ARG 23 HD3 -0.02 0.12 -0.17 -0.04 3.22 3.11 1lkyE1 LEU 24 H 0.19 0.01 -0.36 -0.55 8.37 7.67 1lkyE1 LEU 24 HA 0.09 0.15 0.58 -0.75 4.35 4.42 1lkyE1 LEU 24 HB2 0.26 0.02 -0.05 -0.04 1.64 1.83 1lkyE1 LEU 24 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 1lkyE1 LEU 24 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 1lkyE1 LEU 24 HD13 0.41 0.05 -0.12 -0.04 0.93 1.22 1lkyE1 LEU 24 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.87 1lkyE1 GLN 25 H 0.23 0.07 0.10 -0.55 8.47 8.33 1lkyE1 GLN 25 HA -0.14 0.27 0.44 -0.75 4.36 4.18 1lkyE1 GLN 25 HB2 0.04 -0.11 0.12 -0.04 2.15 2.15 1lkyE1 GLN 25 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.82 1lkyE1 GLN 25 HG2 -0.02 0.17 0.06 -0.04 2.40 2.57 1lkyE1 GLN 25 HG3 0.13 -0.04 0.10 -0.04 2.39 2.54 1lkyE1 GLN 25 HE21 0.10 -0.00 0.02 -0.04 6.97 7.04 1lkyE1 GLN 25 HE22 0.17 -0.02 0.03 -0.04 7.69 7.84 1lkyE1 PRO 26 HA -2.82 0.03 0.35 -0.51 4.44 1.49 1lkyE1 PRO 26 HB2 -0.70 0.03 -0.01 -0.04 2.28 1.56 1lkyE1 PRO 26 HB3 -1.43 -0.00 0.06 -0.04 2.02 0.61 1lkyE1 PRO 26 HG2 -0.67 0.10 0.02 -0.04 2.03 1.44 1lkyE1 PRO 26 HG3 -1.45 0.08 0.06 -0.04 2.03 0.69 1lkyE1 PRO 26 HD2 -0.42 0.11 0.16 -0.04 3.68 3.49 1lkyE1 PRO 26 HD3 -0.41 0.30 0.20 -0.04 3.65 3.69 1lkyE1 ILE 27 H -0.47 0.16 -0.48 -0.55 8.25 6.90 1lkyE1 ILE 27 HA -0.28 0.02 0.16 -0.75 4.18 3.32 1lkyE1 ILE 27 HB -0.36 0.05 0.02 -0.04 1.89 1.56 1lkyE1 ILE 27 HG12 -0.33 0.03 -0.03 -0.04 1.49 1.12 1lkyE1 ILE 27 HG13 -0.33 -0.02 -0.02 -0.04 1.21 0.81 1lkyE1 ILE 27 HG23 -1.06 0.00 -0.16 -0.04 0.93 -0.34 1lkyE1 ILE 27 HD13 -0.16 -0.01 0.02 -0.04 0.88 0.69 1lkyE1 TYR 28 H -0.21 0.73 -0.34 -0.55 8.29 7.92 1lkyE1 TYR 28 HA 0.02 0.13 0.76 -0.75 4.56 4.72 1lkyE1 TYR 28 HB2 0.07 0.07 -0.04 -0.04 3.06 3.12 1lkyE1 TYR 28 HB3 0.05 -0.05 0.09 -0.04 2.98 3.03 1lkyE1 TYR 28 HD2 -0.02 0.00 0.03 -0.04 7.15 7.12 1lkyE1 TYR 28 HE2 -0.03 0.01 0.00 -0.04 6.85 6.79 1lkyE1 TRP 29 H 0.11 0.48 -0.20 -0.55 7.97 7.82 1lkyE1 TRP 29 HA 0.03 0.03 0.41 -0.75 4.62 4.35 1lkyE1 TRP 29 HB2 -0.06 0.12 0.23 -0.04 3.23 3.47 1lkyE1 TRP 29 HB3 -0.02 -0.07 -0.01 -0.04 3.23 3.09 1lkyE1 TRP 29 HD1 0.02 -0.05 -0.21 -0.04 7.22 6.94 1lkyE1 TRP 29 HE1 -0.05 0.25 -0.17 -0.04 10.20 10.19 1lkyE1 TRP 29 HE3 -0.25 -0.07 -0.06 -0.04 7.59 7.17 1lkyE1 TRP 29 HZ2 -0.18 0.19 0.02 -0.04 7.44 7.43 1lkyE1 TRP 29 HZ3 -1.60 -0.01 -0.04 -0.04 7.13 5.45 1lkyE1 TRP 29 HH2 -0.83 0.02 -0.01 -0.04 7.19 6.33 1lkyE1 SER 30 H 0.13 0.11 0.26 -0.55 8.46 8.41 1lkyE1 SER 30 HA 0.11 0.21 0.78 -0.75 4.49 4.83 1lkyE1 SER 30 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 1lkyE1 SER 30 HB3 0.08 0.19 0.16 -0.04 3.93 4.32 1lkyE1 ARG 31 H 0.07 0.21 0.16 -0.55 8.46 8.34 1lkyE1 ARG 31 HA 0.09 0.36 0.35 -0.75 4.34 4.38 1lkyE1 ARG 31 HB2 0.06 -0.00 0.01 -0.04 1.90 1.93 1lkyE1 ARG 31 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 1lkyE1 ARG 31 HG2 0.05 0.00 -0.13 -0.04 1.67 1.55 1lkyE1 ARG 31 HG3 0.07 0.10 0.09 -0.04 1.67 1.89 1lkyE1 ARG 31 HD2 0.05 -0.01 -0.19 -0.04 3.22 3.03 1lkyE1 ARG 31 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.13 1lkyE1 ASP 32 H 0.03 0.06 -0.20 -0.55 8.40 7.75 1lkyE1 ASP 32 HA 0.00 0.11 0.44 -0.75 4.63 4.44 1lkyE1 ASP 32 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 1lkyE1 ASP 32 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 1lkyE1 ASP 33 H -0.02 0.09 -0.26 -0.55 8.40 7.65 1lkyE1 ASP 33 HA -0.23 0.04 0.37 -0.75 4.63 4.06 1lkyE1 ASP 33 HB2 -0.10 0.08 0.23 -0.04 2.71 2.87 1lkyE1 ASP 33 HB3 -0.90 0.09 -0.01 -0.04 2.70 1.84 1lkyE1 VAL 34 H 0.01 0.48 -0.11 -0.55 8.24 8.08 1lkyE1 VAL 34 HA 0.15 0.02 0.35 -0.75 4.13 3.90 1lkyE1 VAL 34 HB 0.12 0.23 0.25 -0.04 2.12 2.68 1lkyE1 VAL 34 HG13 0.22 0.01 -0.09 -0.04 0.97 1.06 1lkyE1 VAL 34 HG23 0.24 0.01 -0.15 -0.04 0.95 1.01 1lkyE1 ALA 35 H 0.05 0.46 -0.08 -0.55 8.40 8.29 1lkyE1 ALA 35 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1lkyE1 ALA 35 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1lkyE1 GLN 36 H -0.05 0.53 -0.23 -0.55 8.47 8.17 1lkyE1 GLN 36 HA -0.02 -0.01 0.50 -0.75 4.36 4.08 1lkyE1 GLN 36 HB2 -0.11 -0.02 0.11 -0.04 2.15 2.08 1lkyE1 GLN 36 HB3 -0.15 0.11 0.16 -0.04 2.02 2.10 1lkyE1 GLN 36 HG2 -0.08 0.02 -0.20 -0.04 2.40 2.10 1lkyE1 GLN 36 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 1lkyE1 GLN 36 HE21 -0.14 -0.11 -0.01 -0.04 6.97 6.68 1lkyE1 GLN 36 HE22 -0.07 0.05 0.01 -0.04 7.69 7.64 1lkyE1 TRP 37 H 0.04 0.68 -0.11 -0.55 7.97 8.03 1lkyE1 TRP 37 HA -0.06 -0.02 0.44 -0.75 4.62 4.23 1lkyE1 TRP 37 HB2 -0.72 -0.02 0.08 -0.04 3.23 2.53 1lkyE1 TRP 37 HB3 -0.13 0.21 0.25 -0.04 3.23 3.53 1lkyE1 TRP 37 HD1 0.09 -0.00 0.02 -0.04 7.22 7.29 1lkyE1 TRP 37 HE1 0.48 0.03 -0.07 -0.04 10.20 10.60 1lkyE1 TRP 37 HE3 0.05 0.05 -0.06 -0.04 7.59 7.59 1lkyE1 TRP 37 HZ2 0.13 0.02 -0.08 -0.04 7.44 7.46 1lkyE1 TRP 37 HZ3 0.11 -0.02 -0.10 -0.04 7.13 7.08 1lkyE1 TRP 37 HH2 0.25 0.04 -0.12 -0.04 7.19 7.32 1lkyE1 LEU 38 H 0.07 0.55 -0.07 -0.55 8.37 8.38 1lkyE1 LEU 38 HA -0.58 0.01 0.34 -0.75 4.35 3.37 1lkyE1 LEU 38 HB2 -0.07 0.16 0.12 -0.04 1.64 1.81 1lkyE1 LEU 38 HB3 -0.16 -0.05 -0.07 -0.04 1.64 1.32 1lkyE1 LEU 38 HG -0.02 0.09 -0.04 -0.04 1.64 1.63 1lkyE1 LEU 38 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.64 1lkyE1 LEU 38 HD23 -0.65 -0.01 -0.08 -0.04 0.89 0.11 1lkyE1 LYS 39 H -0.03 0.41 -0.21 -0.55 8.42 8.04 1lkyE1 LYS 39 HA -0.05 0.03 0.45 -0.75 4.32 4.00 1lkyE1 LYS 39 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 1lkyE1 LYS 39 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1lkyE1 LYS 39 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1lkyE1 LYS 39 HG3 -0.01 0.09 0.08 -0.04 1.46 1.58 1lkyE1 LYS 39 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1lkyE1 LYS 39 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1lkyE1 LYS 39 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1lkyE1 LYS 39 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1lkyE1 TRP 40 H 0.17 0.65 -0.04 -0.55 7.97 8.20 1lkyE1 TRP 40 HA -0.04 -0.01 0.43 -0.75 4.62 4.25 1lkyE1 TRP 40 HB2 -0.03 -0.01 0.17 -0.04 3.23 3.32 1lkyE1 TRP 40 HB3 -0.08 0.13 0.24 -0.04 3.23 3.48 1lkyE1 TRP 40 HD1 0.01 -0.04 0.08 -0.04 7.22 7.23 1lkyE1 TRP 40 HE1 0.05 0.25 0.00 -0.04 10.20 10.47 1lkyE1 TRP 40 HE3 -0.06 0.10 -0.03 -0.04 7.59 7.56 1lkyE1 TRP 40 HZ2 0.13 -0.14 -0.22 -0.04 7.44 7.16 1lkyE1 TRP 40 HZ3 0.39 0.01 -0.05 -0.04 7.13 7.43 1lkyE1 TRP 40 HH2 0.27 -0.00 -0.06 -0.04 7.19 7.35 1lkyE1 ALA 41 H -0.09 0.71 -0.16 -0.55 8.40 8.32 1lkyE1 ALA 41 HA -0.43 -0.00 0.39 -0.75 4.34 3.55 1lkyE1 ALA 41 HB3 -0.56 0.02 0.05 -0.04 1.41 0.88 1lkyE1 GLU 42 H -0.16 0.46 -0.27 -0.55 8.60 8.08 1lkyE1 GLU 42 HA -0.08 -0.09 0.41 -0.75 4.29 3.77 1lkyE1 GLU 42 HB2 -0.05 0.12 -0.08 -0.04 2.09 2.04 1lkyE1 GLU 42 HB3 -0.08 -0.06 -0.09 -0.04 1.99 1.72 1lkyE1 GLU 42 HG2 -0.11 0.41 0.46 -0.04 2.34 3.06 1lkyE1 GLU 42 HG3 -0.06 0.08 0.12 -0.04 2.34 2.45 1lkyE1 ASN 43 H -0.16 0.40 -0.25 -0.55 8.53 7.97 1lkyE1 ASN 43 HA -0.09 0.10 0.63 -0.75 4.76 4.65 1lkyE1 ASN 43 HB2 -0.16 0.07 0.13 -0.04 2.88 2.87 1lkyE1 ASN 43 HB3 -0.09 -0.05 0.06 -0.04 2.79 2.66 1lkyE1 ASN 43 HD21 0.01 -0.10 -0.10 -0.04 7.03 6.79 1lkyE1 ASN 43 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1lkyE1 GLU 44 H -0.38 0.51 0.01 -0.55 8.60 8.20 1lkyE1 GLU 44 HA -0.39 0.03 0.44 -0.75 4.29 3.62 1lkyE1 GLU 44 HB2 -1.01 0.11 0.15 -0.04 2.09 1.29 1lkyE1 GLU 44 HB3 -0.49 0.03 0.09 -0.04 1.99 1.58 1lkyE1 GLU 44 HG2 -0.72 -0.05 -0.02 -0.04 2.34 1.51 1lkyE1 GLU 44 HG3 -0.96 0.00 -0.03 -0.04 2.34 1.31 1lkyE1 PHE 45 H 0.01 0.45 -0.21 -0.55 8.34 8.04 1lkyE1 PHE 45 HA -0.12 0.19 0.82 -0.75 4.62 4.76 1lkyE1 PHE 45 HB2 -0.16 0.05 0.07 -0.04 3.15 3.07 1lkyE1 PHE 45 HB3 -0.09 -0.04 0.14 -0.04 3.06 3.02 1lkyE1 PHE 45 HD2 -0.22 0.10 0.02 -0.04 7.28 7.14 1lkyE1 PHE 45 HE2 -0.22 -0.02 -0.04 -0.04 7.38 7.06 1lkyE1 PHE 45 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 1lkyE1 SER 46 H -0.09 0.29 -0.55 -0.55 8.46 7.56 1lkyE1 SER 46 HA -0.04 0.16 0.34 -0.75 4.49 4.20 1lkyE1 SER 46 HB2 -0.05 -0.00 -0.02 -0.04 3.95 3.84 1lkyE1 SER 46 HB3 -0.02 0.01 -0.16 -0.04 3.93 3.72 1lkyE1 LEU 47 H -0.01 -0.03 -0.45 -0.55 8.37 7.34 1lkyE1 LEU 47 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1lkyE1 LEU 47 HB2 -0.06 -0.10 -0.06 -0.04 1.64 1.38 1lkyE1 LEU 47 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1lkyE1 LEU 47 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 1lkyE1 LEU 47 HD13 -0.19 -0.04 -0.20 -0.04 0.93 0.46 1lkyE1 LEU 47 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1lkyE1 ARG 48 H 0.05 0.04 0.10 -0.55 8.46 8.10 1lkyE1 ARG 48 HA 0.01 0.13 0.43 -0.75 4.34 4.15 1lkyE1 ARG 48 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 1lkyE1 ARG 48 HB3 0.16 -0.11 0.05 -0.04 1.80 1.86 1lkyE1 ARG 48 HG2 -0.02 0.04 0.04 -0.04 1.67 1.69 1lkyE1 ARG 48 HG3 -0.07 -0.06 0.00 -0.04 1.67 1.50 1lkyE1 ARG 48 HD2 -0.15 -0.15 -0.12 -0.04 3.22 2.76 1lkyE1 ARG 48 HD3 0.05 0.20 -0.67 -0.04 3.22 2.76 1lkyE1 PRO 49 HA 0.00 -0.00 0.36 -0.51 4.44 4.29 1lkyE1 PRO 49 HB2 0.01 -0.04 0.09 -0.04 2.28 2.29 1lkyE1 PRO 49 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1lkyE1 PRO 49 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1lkyE1 PRO 49 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 1lkyE1 PRO 49 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 1lkyE1 PRO 49 HD3 -0.00 0.23 0.23 -0.04 3.65 4.06 1lkyE1 ILE 50 H 0.02 0.11 0.16 -0.55 8.25 7.98 1lkyE1 ILE 50 HA 0.14 0.16 0.81 -0.75 4.18 4.54 1lkyE1 ILE 50 HB 0.11 -0.00 -0.00 -0.04 1.89 1.96 1lkyE1 ILE 50 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.30 1lkyE1 ILE 50 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.11 1lkyE1 ILE 50 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 1lkyE1 ILE 50 HD13 0.07 -0.04 -0.62 -0.04 0.88 0.25 1lkyE1 ASP 51 H 0.11 0.20 0.11 -0.55 8.40 8.27 1lkyE1 ASP 51 HA 0.05 0.11 0.63 -0.75 4.63 4.66 1lkyE1 ASP 51 HB2 0.06 0.09 0.10 -0.04 2.71 2.91 1lkyE1 ASP 51 HB3 0.07 0.03 0.15 -0.04 2.70 2.90 1lkyE1 SER 52 H 0.05 0.25 0.18 -0.55 8.46 8.40 1lkyE1 SER 52 HA 0.12 0.09 0.30 -0.75 4.49 4.24 1lkyE1 SER 52 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 1lkyE1 SER 52 HB3 0.07 0.01 0.05 -0.04 3.93 4.02 1lkyE1 ASN 53 H 0.07 0.05 -0.46 -0.55 8.53 7.64 1lkyE1 ASN 53 HA 0.06 0.04 0.26 -0.75 4.76 4.36 1lkyE1 ASN 53 HB2 0.04 -0.06 0.04 -0.04 2.88 2.86 1lkyE1 ASN 53 HB3 0.04 0.06 -0.08 -0.04 2.79 2.77 1lkyE1 ASN 53 HD21 0.02 -0.00 0.05 -0.04 7.03 7.05 1lkyE1 ASN 53 HD22 0.02 0.05 0.21 -0.04 7.74 7.98 1lkyE1 THR 54 H 0.15 0.45 -0.76 -0.55 8.28 7.56 1lkyE1 THR 54 HA -0.03 0.10 0.59 -0.75 4.39 4.30 1lkyE1 THR 54 HB -0.12 -0.02 0.04 -0.04 4.32 4.18 1lkyE1 THR 54 HG23 0.07 -0.00 0.07 -0.04 1.22 1.31 1lkyE1 PHE 55 H 0.32 0.48 -0.11 -0.55 8.34 8.49 1lkyE1 PHE 55 HA -0.00 0.22 0.85 -0.75 4.62 4.94 1lkyE1 PHE 55 HB2 0.08 -0.02 0.12 -0.04 3.15 3.29 1lkyE1 PHE 55 HB3 0.06 -0.03 0.06 -0.04 3.06 3.10 1lkyE1 PHE 55 HD2 -0.04 -0.03 -0.16 -0.04 7.28 7.00 1lkyE1 PHE 55 HE2 -0.45 -0.01 -0.14 -0.04 7.38 6.74 1lkyE1 PHE 55 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.20 1lkyE1 GLU 56 H 0.04 0.27 -0.25 -0.55 8.60 8.12 1lkyE1 GLU 56 HA 0.08 0.07 0.59 -0.75 4.29 4.28 1lkyE1 GLU 56 HB2 0.03 0.02 0.18 -0.04 2.09 2.27 1lkyE1 GLU 56 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 1lkyE1 GLU 56 HG2 0.06 -0.00 -0.14 -0.04 2.34 2.21 1lkyE1 GLU 56 HG3 0.03 0.11 0.02 -0.04 2.34 2.46 1lkyE1 MET 57 H 0.11 0.53 0.19 -0.55 8.47 8.76 1lkyE1 MET 57 HA 0.05 0.03 0.46 -0.75 4.52 4.31 1lkyE1 MET 57 HB2 0.05 -0.11 0.05 -0.04 2.15 2.09 1lkyE1 MET 57 HB3 0.04 0.19 -0.26 -0.04 2.03 1.96 1lkyE1 MET 57 HG2 0.14 -0.05 -0.48 -0.04 2.63 2.20 1lkyE1 MET 57 HG3 0.13 0.06 -0.38 -0.04 2.56 2.33 1lkyE1 MET 57 HE3 -0.08 0.01 -0.17 -0.04 2.10 1.82 1lkyE1 ASN 58 H 0.06 0.10 0.10 -0.55 8.53 8.24 1lkyE1 ASN 58 HA 0.12 0.18 0.57 -0.75 4.76 4.88 1lkyE1 ASN 58 HB2 0.10 0.31 0.26 -0.04 2.88 3.51 1lkyE1 ASN 58 HB3 0.07 -0.10 0.10 -0.04 2.79 2.82 1lkyE1 ASN 58 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1lkyE1 ASN 58 HD22 0.05 0.01 0.06 -0.04 7.74 7.82 1lkyE1 GLY 59 H 0.17 0.73 0.07 -0.55 8.43 8.85 1lkyE1 GLY 59 HA2 0.09 0.01 0.34 -0.51 4.01 3.94 1lkyE1 GLY 59 HA3 0.05 0.44 0.38 -0.51 4.01 4.37 1lkyE1 LYS 60 H 0.00 0.20 -0.06 -0.55 8.42 8.00 1lkyE1 LYS 60 HA -0.08 0.08 0.34 -0.75 4.32 3.91 1lkyE1 LYS 60 HB2 -0.00 -0.10 0.05 -0.04 1.87 1.78 1lkyE1 LYS 60 HB3 -0.03 0.03 -0.03 -0.04 1.79 1.72 1lkyE1 LYS 60 HG2 -0.09 -0.00 0.10 -0.04 1.46 1.42 1lkyE1 LYS 60 HG3 -0.05 0.20 0.16 -0.04 1.46 1.73 1lkyE1 LYS 60 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1lkyE1 LYS 60 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1lkyE1 LYS 60 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1lkyE1 LYS 60 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1lkyE1 ALA 61 H 0.02 0.05 -0.53 -0.55 8.40 7.40 1lkyE1 ALA 61 HA 0.01 0.09 0.42 -0.75 4.34 4.11 1lkyE1 ALA 61 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1lkyE1 LEU 62 H 0.05 0.42 -0.10 -0.55 8.37 8.20 1lkyE1 LEU 62 HA 0.09 -0.01 0.32 -0.75 4.35 4.00 1lkyE1 LEU 62 HB2 0.11 0.04 0.02 -0.04 1.64 1.77 1lkyE1 LEU 62 HB3 -0.01 0.10 0.09 -0.04 1.64 1.78 1lkyE1 LEU 62 HG 0.21 0.01 -0.10 -0.04 1.64 1.72 1lkyE1 LEU 62 HD13 0.21 -0.01 -0.07 -0.04 0.93 1.03 1lkyE1 LEU 62 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 1lkyE1 LEU 63 H -0.03 0.56 -0.25 -0.55 8.37 8.11 1lkyE1 LEU 63 HA 0.02 0.04 0.31 -0.75 4.35 3.97 1lkyE1 LEU 63 HB2 -0.07 0.10 -0.01 -0.04 1.64 1.62 1lkyE1 LEU 63 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 1lkyE1 LEU 63 HG -0.18 0.14 -0.11 -0.04 1.64 1.45 1lkyE1 LEU 63 HD13 -0.22 -0.05 -0.13 -0.04 0.93 0.49 1lkyE1 LEU 63 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.53 1lkyE1 LEU 64 H 0.04 0.37 -0.68 -0.55 8.37 7.54 1lkyE1 LEU 64 HA 0.03 0.08 0.64 -0.75 4.35 4.34 1lkyE1 LEU 64 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1lkyE1 LEU 64 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.52 1lkyE1 LEU 64 HG -0.00 -0.06 0.05 -0.04 1.64 1.59 1lkyE1 LEU 64 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.86 1lkyE1 LEU 64 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1lkyE1 LEU 65 H 0.14 0.47 -0.18 -0.55 8.37 8.26 1lkyE1 LEU 65 HA 0.06 0.01 0.62 -0.75 4.35 4.28 1lkyE1 LEU 65 HB2 0.38 0.14 0.09 -0.04 1.64 2.22 1lkyE1 LEU 65 HB3 0.14 -0.14 0.03 -0.04 1.64 1.63 1lkyE1 LEU 65 HG 0.03 0.17 0.03 -0.04 1.64 1.82 1lkyE1 LEU 65 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.48 1lkyE1 LEU 65 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.65 1lkyE1 THR 66 H 0.04 0.01 0.20 -0.55 8.28 7.98 1lkyE1 THR 66 HA -0.10 0.33 0.80 -0.75 4.39 4.67 1lkyE1 THR 66 HB -0.11 -0.05 0.18 -0.04 4.32 4.29 1lkyE1 THR 66 HG23 -0.01 0.07 0.00 -0.04 1.22 1.24 1lkyE1 LYS 67 H -0.61 0.24 0.15 -0.55 8.42 7.64 1lkyE1 LYS 67 HA -0.67 0.11 0.38 -0.75 4.32 3.39 1lkyE1 LYS 67 HB2 -0.75 0.09 0.12 -0.04 1.87 1.29 1lkyE1 LYS 67 HB3 -0.26 -0.01 0.11 -0.04 1.79 1.59 1lkyE1 LYS 67 HG2 -0.07 -0.02 -0.22 -0.04 1.46 1.11 1lkyE1 LYS 67 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 1lkyE1 LYS 67 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.62 1lkyE1 LYS 67 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1lkyE1 LYS 67 HE2 0.17 0.01 0.02 -0.04 2.99 3.14 1lkyE1 LYS 67 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 1lkyE1 GLU 68 H -0.11 0.09 -0.19 -0.55 8.60 7.85 1lkyE1 GLU 68 HA 0.02 0.11 0.39 -0.75 4.29 4.06 1lkyE1 GLU 68 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1lkyE1 GLU 68 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.93 1lkyE1 GLU 68 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1lkyE1 GLU 68 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1lkyE1 ASP 69 H 0.00 0.03 -0.30 -0.55 8.40 7.58 1lkyE1 ASP 69 HA -0.00 0.10 0.40 -0.75 4.63 4.37 1lkyE1 ASP 69 HB2 0.07 0.08 0.20 -0.04 2.71 3.01 1lkyE1 ASP 69 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 1lkyE1 PHE 70 H 0.33 0.55 -0.12 -0.55 8.34 8.55 1lkyE1 PHE 70 HA 0.16 0.06 0.34 -0.75 4.62 4.43 1lkyE1 PHE 70 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1lkyE1 PHE 70 HB3 0.19 0.02 -0.06 -0.04 3.06 3.17 1lkyE1 PHE 70 HD2 0.25 0.04 -0.12 -0.04 7.28 7.41 1lkyE1 PHE 70 HE2 0.42 0.10 -0.13 -0.04 7.38 7.73 1lkyE1 PHE 70 HZ 0.19 0.01 -0.11 -0.04 7.32 7.37 1lkyE1 ARG 71 H 0.17 0.65 -0.20 -0.55 8.46 8.54 1lkyE1 ARG 71 HA 0.09 -0.00 0.28 -0.75 4.34 3.96 1lkyE1 ARG 71 HB2 0.06 -0.05 0.05 -0.04 1.90 1.93 1lkyE1 ARG 71 HB3 0.07 0.05 0.11 -0.04 1.80 1.99 1lkyE1 ARG 71 HG2 0.04 0.04 -0.15 -0.04 1.67 1.56 1lkyE1 ARG 71 HG3 0.04 0.01 0.08 -0.04 1.67 1.76 1lkyE1 ARG 71 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 1lkyE1 ARG 71 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1lkyE1 TYR 72 H 0.17 0.46 -0.46 -0.55 8.29 7.91 1lkyE1 TYR 72 HA -0.01 -0.02 0.37 -0.75 4.56 4.15 1lkyE1 TYR 72 HB2 -0.03 0.03 0.12 -0.04 3.06 3.14 1lkyE1 TYR 72 HB3 -0.06 0.15 0.16 -0.04 2.98 3.18 1lkyE1 TYR 72 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.97 1lkyE1 TYR 72 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 1lkyE1 ARG 73 H 0.03 0.44 -0.17 -0.55 8.46 8.21 1lkyE1 ARG 73 HA -0.11 0.05 0.56 -0.75 4.34 4.10 1lkyE1 ARG 73 HB2 -0.36 0.07 0.10 -0.04 1.90 1.67 1lkyE1 ARG 73 HB3 -0.42 -0.09 0.02 -0.04 1.80 1.26 1lkyE1 ARG 73 HG2 -0.23 -0.00 0.07 -0.04 1.67 1.47 1lkyE1 ARG 73 HG3 -0.15 0.03 0.04 -0.04 1.67 1.55 1lkyE1 ARG 73 HD2 -0.90 -0.08 -0.07 -0.04 3.22 2.12 1lkyE1 ARG 73 HD3 -1.68 0.01 -0.10 -0.04 3.22 1.41 1lkyE1 SER 74 H 0.01 0.42 -0.29 -0.55 8.46 8.06 1lkyE1 SER 74 HA -0.21 0.18 0.78 -0.75 4.49 4.49 1lkyE1 SER 74 HB2 0.05 0.10 -0.15 -0.04 3.95 3.91 1lkyE1 SER 74 HB3 0.08 0.03 0.03 -0.04 3.93 4.03 1lkyE1 PRO 75 HA 0.01 0.12 0.49 -0.51 4.44 4.55 1lkyE1 PRO 75 HB2 0.15 -0.03 0.07 -0.04 2.28 2.43 1lkyE1 PRO 75 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1lkyE1 PRO 75 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1lkyE1 PRO 75 HG3 -0.06 0.15 0.08 -0.04 2.03 2.17 1lkyE1 PRO 75 HD2 0.14 0.01 0.15 -0.04 3.68 3.94 1lkyE1 PRO 75 HD3 -0.05 0.30 -0.20 -0.04 3.65 3.65 1lkyE1 HIS 76 H -0.08 0.11 -0.19 -0.55 8.41 7.70 1lkyE1 HIS 76 HA 0.01 0.14 0.53 -0.75 4.63 4.57 1lkyE1 HIS 76 HB2 0.01 0.03 -0.02 -0.04 3.26 3.24 1lkyE1 HIS 76 HB3 0.01 0.03 0.07 -0.04 3.20 3.26 1lkyE1 HIS 76 HD2 0.01 0.07 -0.08 -0.04 6.97 6.92 1lkyE1 HIS 76 HE1 0.00 0.08 0.07 -0.04 7.75 7.86 1lkyE1 SER 77 H -0.30 0.09 -0.16 -0.55 8.46 7.54 1lkyE1 SER 77 HA -0.00 0.23 0.94 -0.75 4.49 4.90 1lkyE1 SER 77 HB2 -0.07 0.03 -0.04 -0.04 3.95 3.82 1lkyE1 SER 77 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 1lkyE1 GLY 78 H -0.03 0.72 0.03 -0.55 8.43 8.61 1lkyE1 GLY 78 HA2 0.27 0.02 0.18 -0.51 4.01 3.98 1lkyE1 GLY 78 HA3 0.13 0.13 0.09 -0.51 4.01 3.85 1lkyE1 ASP 79 H 0.05 0.23 -0.13 -0.55 8.40 8.01 1lkyE1 ASP 79 HA 0.06 0.01 0.39 -0.75 4.63 4.34 1lkyE1 ASP 79 HB2 0.03 0.04 0.03 -0.04 2.71 2.77 1lkyE1 ASP 79 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 1lkyE1 ARG 80 H -0.00 0.17 -0.31 -0.55 8.46 7.76 1lkyE1 ARG 80 HA -0.09 0.03 0.41 -0.75 4.34 3.94 1lkyE1 ARG 80 HB2 -0.06 0.04 0.10 -0.04 1.90 1.94 1lkyE1 ARG 80 HB3 -0.18 0.05 -0.07 -0.04 1.80 1.56 1lkyE1 ARG 80 HG2 -0.12 -0.01 0.04 -0.04 1.67 1.54 1lkyE1 ARG 80 HG3 -0.04 -0.05 0.00 -0.04 1.67 1.55 1lkyE1 ARG 80 HD2 -0.06 0.05 0.01 -0.04 3.22 3.18 1lkyE1 ARG 80 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 1lkyE1 LEU 81 H 0.01 0.53 -0.15 -0.55 8.37 8.22 1lkyE1 LEU 81 HA -0.05 0.04 0.44 -0.75 4.35 4.03 1lkyE1 LEU 81 HB2 0.34 0.12 0.11 -0.04 1.64 2.17 1lkyE1 LEU 81 HB3 0.53 -0.04 -0.06 -0.04 1.64 2.03 1lkyE1 LEU 81 HG -0.11 0.04 -0.04 -0.04 1.64 1.49 1lkyE1 LEU 81 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1lkyE1 LEU 81 HD23 -0.61 -0.01 -0.05 -0.04 0.89 0.17 1lkyE1 TYR 82 H -0.08 0.53 -0.10 -0.55 8.29 8.09 1lkyE1 TYR 82 HA -1.00 0.05 0.34 -0.75 4.56 3.19 1lkyE1 TYR 82 HB2 -0.66 -0.01 0.06 -0.04 3.06 2.41 1lkyE1 TYR 82 HB3 -0.25 0.13 0.18 -0.04 2.98 3.00 1lkyE1 TYR 82 HD2 -0.35 0.05 -0.08 -0.04 7.15 6.73 1lkyE1 TYR 82 HE2 -0.04 0.12 -0.02 -0.04 6.85 6.87 1lkyE1 GLU 83 H -0.12 0.55 -0.06 -0.55 8.60 8.42 1lkyE1 GLU 83 HA -0.43 0.00 0.39 -0.75 4.29 3.49 1lkyE1 GLU 83 HB2 -0.21 0.08 0.13 -0.04 2.09 2.05 1lkyE1 GLU 83 HB3 -0.32 -0.02 0.01 -0.04 1.99 1.62 1lkyE1 GLU 83 HG2 -0.01 0.26 0.10 -0.04 2.34 2.65 1lkyE1 GLU 83 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1lkyE1 LEU 84 H -0.23 0.61 -0.21 -0.55 8.37 8.00 1lkyE1 LEU 84 HA -0.26 -0.02 0.39 -0.75 4.35 3.71 1lkyE1 LEU 84 HB2 -0.30 0.06 0.14 -0.04 1.64 1.50 1lkyE1 LEU 84 HB3 0.07 0.11 0.19 -0.04 1.64 1.97 1lkyE1 LEU 84 HG 0.56 -0.02 -0.16 -0.04 1.64 1.98 1lkyE1 LEU 84 HD13 0.24 -0.02 0.05 -0.04 0.93 1.15 1lkyE1 LEU 84 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.44 1lkyE1 LEU 85 H -0.00 0.57 -0.22 -0.55 8.37 8.16 1lkyE1 LEU 85 HA -0.00 0.00 0.49 -0.75 4.35 4.08 1lkyE1 LEU 85 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 1lkyE1 LEU 85 HB3 -0.23 0.14 0.12 -0.04 1.64 1.63 1lkyE1 LEU 85 HG -0.28 -0.01 -0.18 -0.04 1.64 1.13 1lkyE1 LEU 85 HD13 -0.75 -0.03 0.00 -0.04 0.93 0.12 1lkyE1 LEU 85 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 1lkyE1 GLN 86 H -0.37 0.56 -0.07 -0.55 8.47 8.04 1lkyE1 GLN 86 HA -0.20 0.01 0.40 -0.75 4.36 3.82 1lkyE1 GLN 86 HB2 -0.27 0.15 0.18 -0.04 2.15 2.17 1lkyE1 GLN 86 HB3 -0.13 -0.05 0.03 -0.04 2.02 1.83 1lkyE1 GLN 86 HG2 -0.94 0.26 0.03 -0.04 2.40 1.72 1lkyE1 GLN 86 HG3 -0.56 -0.09 -0.01 -0.04 2.39 1.69 1lkyE1 GLN 86 HE21 -0.15 0.04 -0.03 -0.04 6.97 6.78 1lkyE1 GLN 86 HE22 -0.62 0.04 -0.03 -0.04 7.69 7.04 1lkyE1 HIS 87 H -0.13 0.52 -0.22 -0.55 8.41 8.05 1lkyE1 HIS 87 HA -0.02 0.02 0.41 -0.75 4.63 4.28 1lkyE1 HIS 87 HB2 0.07 0.15 0.15 -0.04 3.26 3.59 1lkyE1 HIS 87 HB3 0.06 -0.05 0.00 -0.04 3.20 3.17 1lkyE1 HIS 87 HD2 -0.05 -0.09 -0.10 -0.04 6.97 6.69 1lkyE1 HIS 87 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.61 1lkyE1 ILE 88 H 0.11 0.52 -0.04 -0.55 8.25 8.29 1lkyE1 ILE 88 HA 0.11 -0.01 0.41 -0.75 4.18 3.94 1lkyE1 ILE 88 HB -0.03 0.06 0.18 -0.04 1.89 2.07 1lkyE1 ILE 88 HG12 0.31 -0.07 0.05 -0.04 1.49 1.74 1lkyE1 ILE 88 HG13 0.30 0.22 0.15 -0.04 1.21 1.84 1lkyE1 ILE 88 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1lkyE1 ILE 88 HD13 0.64 -0.04 -0.05 -0.04 0.88 1.40 1lkyE1 LEU 89 H -0.08 0.60 -0.27 -0.55 8.37 8.07 1lkyE1 LEU 89 HA -0.16 -0.06 0.42 -0.75 4.35 3.79 1lkyE1 LEU 89 HB2 -0.19 0.17 0.14 -0.04 1.64 1.72 1lkyE1 LEU 89 HB3 -0.11 0.15 0.15 -0.04 1.64 1.79 1lkyE1 LEU 89 HG -0.12 0.00 -0.03 -0.04 1.64 1.45 1lkyE1 LEU 89 HD13 -0.25 -0.03 0.03 -0.04 0.93 0.65 1lkyE1 LEU 89 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1lkyE1 LYS 90 H -0.01 0.42 -0.18 -0.55 8.42 8.09 1lkyE1 LYS 90 HA -0.03 0.00 0.51 -0.75 4.32 4.04 1lkyE1 GLN 91 H 0.01 0.29 -0.42 -0.55 8.47 7.80 1lkyE1 GLN 91 HA 0.01 -0.01 0.20 -0.75 4.36 3.81 1lkyE1 GLN 91 HB2 0.02 0.28 0.13 -0.04 2.15 2.55 1lkyE1 GLN 91 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1lkyE1 GLN 91 HG2 0.07 0.24 0.03 -0.04 2.40 2.70 1lkyE1 GLN 91 HG3 0.08 -0.09 0.04 -0.04 2.39 2.38 1lkyE1 GLN 91 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 1lkyE1 GLN 91 HE22 0.08 -0.04 0.03 -0.04 7.69 7.71