============================================================================= 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 -7.485 18.573 -1.576 -99.200 -91.000 TYR 14 0.840 -12.492 7.445 -7.001 -99.200 -91.000 TRP 15 1.040 -8.419 10.115 0.212 -99.200 -91.000 TRP6 15 1.020 -8.002 9.463 2.452 -99.200 -91.000 TRP 23 1.040 -6.676 10.302 6.633 -99.200 -91.000 TRP6 23 1.020 -5.621 8.309 7.324 -99.200 -91.000 TRP 26 1.040 -8.659 16.131 9.590 -99.200 -91.000 TRP6 26 1.020 -9.628 14.004 9.980 -99.200 -91.000 PHE 31 1.000 -9.561 11.605 15.047 -99.200 -91.000 PHE 41 1.000 1.230 5.493 7.335 -99.200 -91.000 PHE 56 1.000 -3.094 2.055 8.251 -99.200 -91.000 TYR 58 0.840 7.235 -1.986 9.337 -99.200 -91.000 HIS 62 0.900 4.347 5.735 20.851 -99.200 -91.000 TYR 68 0.840 -7.210 -1.505 10.219 -99.200 -91.000 HIS 73 0.900 -15.959 7.668 10.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkyA1 SER 15 HA 0.06 -0.02 0.14 -0.75 4.49 3.91 1lkyA1 SER 15 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1lkyA1 SER 15 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1lkyA1 ILE 16 H 0.11 0.00 0.04 -0.55 8.25 7.85 1lkyA1 ILE 16 HA 0.10 0.05 0.41 -0.75 4.18 3.99 1lkyA1 ILE 16 HB 0.40 0.04 -0.04 -0.04 1.89 2.26 1lkyA1 ILE 16 HG12 0.34 -0.58 0.13 -0.04 1.49 1.34 1lkyA1 ILE 16 HG13 0.44 0.02 0.01 -0.04 1.21 1.65 1lkyA1 ILE 16 HG23 0.11 0.00 0.02 -0.04 0.93 1.02 1lkyA1 ILE 16 HD13 0.07 0.00 0.08 -0.04 0.88 0.99 1lkyA1 ARG 17 H 0.27 0.00 -0.04 -0.55 8.46 8.14 1lkyA1 ARG 17 HA 0.11 -0.09 0.34 -0.75 4.34 3.95 1lkyA1 LEU 18 H -0.05 0.07 0.04 -0.55 8.37 7.88 1lkyA1 LEU 18 HA -0.90 0.11 0.39 -0.75 4.35 3.20 1lkyA1 LEU 18 HB2 -0.17 -0.01 -0.16 -0.04 1.64 1.26 1lkyA1 LEU 18 HB3 -0.49 0.02 0.01 -0.04 1.64 1.13 1lkyA1 LEU 18 HG -0.12 -0.10 0.00 -0.04 1.64 1.39 1lkyA1 LEU 18 HD13 0.10 0.03 -0.03 -0.04 0.93 1.00 1lkyA1 LEU 18 HD23 -0.84 -0.00 -0.03 -0.04 0.89 -0.03 1lkyA1 PRO 19 HA -0.05 0.11 0.48 -0.51 4.44 4.48 1lkyA1 PRO 19 HB2 -0.08 -0.12 0.03 -0.04 2.28 2.07 1lkyA1 PRO 19 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1lkyA1 PRO 19 HG2 -0.12 0.04 0.06 -0.04 2.03 1.97 1lkyA1 PRO 19 HG3 -0.03 0.12 0.07 -0.04 2.03 2.14 1lkyA1 PRO 19 HD2 -0.64 0.06 0.15 -0.04 3.68 3.21 1lkyA1 PRO 19 HD3 -1.83 0.18 0.16 -0.04 3.65 2.12 1lkyA1 ALA 20 H -0.01 0.18 0.16 -0.55 8.40 8.18 1lkyA1 ALA 20 HA -0.01 0.13 0.31 -0.75 4.34 4.01 1lkyA1 ALA 20 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1lkyA1 HIS 21 H 0.08 0.04 -0.39 -0.55 8.41 7.58 1lkyA1 HIS 21 HA -0.03 0.07 0.37 -0.75 4.63 4.28 1lkyA1 HIS 21 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 1lkyA1 HIS 21 HB3 -0.07 0.01 -0.04 -0.04 3.20 3.05 1lkyA1 HIS 21 HD2 -0.12 0.02 -0.15 -0.04 6.97 6.68 1lkyA1 HIS 21 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1lkyA1 LEU 22 H -0.09 0.75 -0.35 -0.55 8.37 8.14 1lkyA1 LEU 22 HA -0.24 0.15 0.95 -0.75 4.35 4.46 1lkyA1 LEU 22 HB2 -0.25 0.07 0.03 -0.04 1.64 1.45 1lkyA1 LEU 22 HB3 -0.39 0.01 0.15 -0.04 1.64 1.38 1lkyA1 LEU 22 HG -0.10 -0.12 -0.23 -0.04 1.64 1.15 1lkyA1 LEU 22 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.57 1lkyA1 LEU 22 HD23 -0.60 0.02 -0.02 -0.04 0.89 0.24 1lkyA1 ARG 23 H -0.03 0.36 -0.21 -0.55 8.46 8.02 1lkyA1 ARG 23 HA 0.05 0.15 0.56 -0.75 4.34 4.34 1lkyA1 ARG 23 HB2 -0.00 0.07 0.06 -0.04 1.90 1.98 1lkyA1 ARG 23 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 1lkyA1 ARG 23 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.46 1lkyA1 ARG 23 HG3 -0.04 0.06 -0.32 -0.04 1.67 1.33 1lkyA1 ARG 23 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1lkyA1 ARG 23 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1lkyA1 LEU 24 H 0.11 0.02 -0.42 -0.55 8.37 7.53 1lkyA1 LEU 24 HA 0.06 0.09 0.51 -0.75 4.35 4.25 1lkyA1 LEU 24 HB2 0.11 -0.06 0.06 -0.04 1.64 1.71 1lkyA1 LEU 24 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 1lkyA1 LEU 24 HG 0.34 0.04 -0.36 -0.04 1.64 1.62 1lkyA1 LEU 24 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.89 1lkyA1 LEU 24 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 1lkyA1 GLN 25 H 0.12 0.06 0.11 -0.55 8.47 8.21 1lkyA1 GLN 25 HA -0.18 0.26 0.39 -0.75 4.36 4.07 1lkyA1 GLN 25 HB2 0.02 -0.10 0.12 -0.04 2.15 2.15 1lkyA1 GLN 25 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.82 1lkyA1 GLN 25 HG2 -0.06 0.15 0.05 -0.04 2.40 2.50 1lkyA1 GLN 25 HG3 0.04 -0.04 0.11 -0.04 2.39 2.46 1lkyA1 GLN 25 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1lkyA1 GLN 25 HE22 0.09 -0.03 0.04 -0.04 7.69 7.76 1lkyA1 PRO 26 HA -2.64 0.05 0.33 -0.51 4.44 1.68 1lkyA1 PRO 26 HB2 -0.68 0.02 0.00 -0.04 2.28 1.58 1lkyA1 PRO 26 HB3 -1.28 0.02 0.06 -0.04 2.02 0.77 1lkyA1 PRO 26 HG2 -0.66 0.09 0.02 -0.04 2.03 1.43 1lkyA1 PRO 26 HG3 -1.42 0.09 0.07 -0.04 2.03 0.73 1lkyA1 PRO 26 HD2 -0.43 0.09 0.14 -0.04 3.68 3.44 1lkyA1 PRO 26 HD3 -0.42 0.27 0.17 -0.04 3.65 3.63 1lkyA1 ILE 27 H -0.48 0.11 -0.51 -0.55 8.25 6.82 1lkyA1 ILE 27 HA -0.31 0.04 0.21 -0.75 4.18 3.36 1lkyA1 ILE 27 HB -0.39 0.03 0.03 -0.04 1.89 1.52 1lkyA1 ILE 27 HG12 -0.41 0.01 -0.04 -0.04 1.49 1.01 1lkyA1 ILE 27 HG13 -0.37 -0.03 -0.04 -0.04 1.21 0.73 1lkyA1 ILE 27 HG23 -1.17 0.00 -0.11 -0.04 0.93 -0.38 1lkyA1 ILE 27 HD13 -0.20 0.00 0.00 -0.04 0.88 0.65 1lkyA1 TYR 28 H -0.27 0.60 -0.21 -0.55 8.29 7.86 1lkyA1 TYR 28 HA 0.00 0.12 0.63 -0.75 4.56 4.55 1lkyA1 TYR 28 HB2 0.02 0.08 -0.01 -0.04 3.06 3.11 1lkyA1 TYR 28 HB3 0.02 -0.04 0.13 -0.04 2.98 3.04 1lkyA1 TYR 28 HD2 -0.03 -0.00 0.00 -0.04 7.15 7.07 1lkyA1 TYR 28 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 1lkyA1 TRP 29 H 0.07 0.47 -0.43 -0.55 7.97 7.54 1lkyA1 TRP 29 HA -0.01 0.05 0.51 -0.75 4.62 4.42 1lkyA1 TRP 29 HB2 -0.08 0.07 0.18 -0.04 3.23 3.36 1lkyA1 TRP 29 HB3 -0.04 0.00 -0.08 -0.04 3.23 3.08 1lkyA1 TRP 29 HD1 -0.06 -0.06 -0.32 -0.04 7.22 6.74 1lkyA1 TRP 29 HE1 -0.12 0.36 -0.15 -0.04 10.20 10.25 1lkyA1 TRP 29 HE3 -0.25 -0.07 -0.06 -0.04 7.59 7.17 1lkyA1 TRP 29 HZ2 -0.24 0.14 0.02 -0.04 7.44 7.32 1lkyA1 TRP 29 HZ3 -1.59 -0.01 -0.02 -0.04 7.13 5.47 1lkyA1 TRP 29 HH2 -1.31 0.01 -0.01 -0.04 7.19 5.83 1lkyA1 SER 30 H 0.13 0.12 0.23 -0.55 8.46 8.39 1lkyA1 SER 30 HA 0.11 0.18 0.59 -0.75 4.49 4.61 1lkyA1 SER 30 HB2 0.07 -0.07 0.23 -0.04 3.95 4.14 1lkyA1 SER 30 HB3 0.08 0.19 0.17 -0.04 3.93 4.33 1lkyA1 ARG 31 H 0.08 0.19 0.18 -0.55 8.46 8.36 1lkyA1 ARG 31 HA 0.11 0.46 0.52 -0.75 4.34 4.68 1lkyA1 ARG 31 HB2 0.07 -0.02 -0.07 -0.04 1.90 1.85 1lkyA1 ARG 31 HB3 0.06 -0.04 0.08 -0.04 1.80 1.86 1lkyA1 ARG 31 HG2 0.07 -0.03 -0.16 -0.04 1.67 1.51 1lkyA1 ARG 31 HG3 0.10 0.19 0.15 -0.04 1.67 2.07 1lkyA1 ARG 31 HD2 0.07 -0.01 -0.07 -0.04 3.22 3.17 1lkyA1 ARG 31 HD3 0.06 0.00 -0.25 -0.04 3.22 2.99 1lkyA1 ASP 32 H 0.06 0.07 -0.05 -0.55 8.40 7.93 1lkyA1 ASP 32 HA 0.05 0.11 0.43 -0.75 4.63 4.46 1lkyA1 ASP 32 HB2 0.04 0.02 0.11 -0.04 2.71 2.85 1lkyA1 ASP 32 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 1lkyA1 ASP 33 H 0.04 -0.02 -0.37 -0.55 8.40 7.50 1lkyA1 ASP 33 HA -0.07 0.07 0.36 -0.75 4.63 4.24 1lkyA1 ASP 33 HB2 -0.06 0.09 0.10 -0.04 2.71 2.80 1lkyA1 ASP 33 HB3 -0.65 0.10 0.01 -0.04 2.70 2.13 1lkyA1 VAL 34 H 0.06 0.33 -0.39 -0.55 8.24 7.69 1lkyA1 VAL 34 HA 0.11 0.06 0.46 -0.75 4.13 4.00 1lkyA1 VAL 34 HB 0.17 0.22 0.30 -0.04 2.12 2.77 1lkyA1 VAL 34 HG13 0.30 -0.01 -0.09 -0.04 0.97 1.14 1lkyA1 VAL 34 HG23 0.29 0.03 -0.14 -0.04 0.95 1.09 1lkyA1 ALA 35 H 0.09 0.41 -0.02 -0.55 8.40 8.34 1lkyA1 ALA 35 HA 0.09 0.06 0.47 -0.75 4.34 4.20 1lkyA1 ALA 35 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1lkyA1 GLN 36 H 0.03 0.47 -0.16 -0.55 8.47 8.26 1lkyA1 GLN 36 HA 0.04 -0.01 0.38 -0.75 4.36 4.02 1lkyA1 GLN 36 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 1lkyA1 GLN 36 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 1lkyA1 GLN 36 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1lkyA1 GLN 36 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 1lkyA1 GLN 36 HE21 -0.11 -0.02 -0.06 -0.04 6.97 6.74 1lkyA1 GLN 36 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 1lkyA1 TRP 37 H 0.12 0.37 -0.44 -0.55 7.97 7.48 1lkyA1 TRP 37 HA -0.02 0.01 0.43 -0.75 4.62 4.29 1lkyA1 TRP 37 HB2 -0.72 0.06 0.13 -0.04 3.23 2.65 1lkyA1 TRP 37 HB3 -0.13 0.19 0.21 -0.04 3.23 3.46 1lkyA1 TRP 37 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.14 1lkyA1 TRP 37 HE1 0.48 0.02 -0.07 -0.04 10.20 10.59 1lkyA1 TRP 37 HE3 0.11 0.10 -0.02 -0.04 7.59 7.73 1lkyA1 TRP 37 HZ2 0.20 -0.01 -0.13 -0.04 7.44 7.46 1lkyA1 TRP 37 HZ3 0.22 -0.02 -0.08 -0.04 7.13 7.21 1lkyA1 TRP 37 HH2 0.19 0.09 -0.07 -0.04 7.19 7.36 1lkyA1 LEU 38 H 0.13 0.49 -0.10 -0.55 8.37 8.35 1lkyA1 LEU 38 HA -0.50 0.01 0.38 -0.75 4.35 3.49 1lkyA1 LEU 38 HB2 -0.04 0.12 0.17 -0.04 1.64 1.85 1lkyA1 LEU 38 HB3 -0.17 -0.04 -0.02 -0.04 1.64 1.37 1lkyA1 LEU 38 HG 0.14 0.26 0.11 -0.04 1.64 2.12 1lkyA1 LEU 38 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 1lkyA1 LEU 38 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.27 1lkyA1 LYS 39 H -0.00 0.50 -0.15 -0.55 8.42 8.21 1lkyA1 LYS 39 HA -0.04 0.00 0.39 -0.75 4.32 3.92 1lkyA1 LYS 39 HB2 0.03 0.09 0.16 -0.04 1.87 2.12 1lkyA1 LYS 39 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.73 1lkyA1 LYS 39 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 1lkyA1 LYS 39 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1lkyA1 LYS 39 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1lkyA1 LYS 39 HD3 0.01 0.13 0.04 -0.04 1.68 1.81 1lkyA1 LYS 39 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 1lkyA1 LYS 39 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1lkyA1 TRP 40 H 0.17 0.55 -0.14 -0.55 7.97 8.01 1lkyA1 TRP 40 HA -0.05 -0.02 0.43 -0.75 4.62 4.23 1lkyA1 TRP 40 HB2 -0.02 -0.03 0.15 -0.04 3.23 3.29 1lkyA1 TRP 40 HB3 -0.08 0.15 0.23 -0.04 3.23 3.48 1lkyA1 TRP 40 HD1 0.00 -0.04 0.05 -0.04 7.22 7.18 1lkyA1 TRP 40 HE1 0.02 0.11 -0.03 -0.04 10.20 10.25 1lkyA1 TRP 40 HE3 -0.18 0.11 -0.03 -0.04 7.59 7.45 1lkyA1 TRP 40 HZ2 0.12 0.10 -0.26 -0.04 7.44 7.36 1lkyA1 TRP 40 HZ3 0.35 0.00 -0.08 -0.04 7.13 7.36 1lkyA1 TRP 40 HH2 0.42 -0.02 -0.12 -0.04 7.19 7.42 1lkyA1 ALA 41 H -0.13 0.66 -0.12 -0.55 8.40 8.27 1lkyA1 ALA 41 HA -0.59 0.01 0.37 -0.75 4.34 3.38 1lkyA1 ALA 41 HB3 -0.50 0.01 0.04 -0.04 1.41 0.92 1lkyA1 GLU 42 H -0.20 0.65 -0.14 -0.55 8.60 8.37 1lkyA1 GLU 42 HA -0.12 -0.05 0.30 -0.75 4.29 3.68 1lkyA1 GLU 42 HB2 -0.11 0.02 0.06 -0.04 2.09 2.03 1lkyA1 GLU 42 HB3 -0.10 0.08 0.10 -0.04 1.99 2.04 1lkyA1 GLU 42 HG2 -0.07 0.11 -0.14 -0.04 2.34 2.19 1lkyA1 GLU 42 HG3 -0.06 0.11 -0.27 -0.04 2.34 2.08 1lkyA1 ASN 43 H -0.20 0.43 -0.28 -0.55 8.53 7.93 1lkyA1 ASN 43 HA -0.13 0.06 0.53 -0.75 4.76 4.46 1lkyA1 ASN 43 HB2 -0.10 0.00 0.11 -0.04 2.88 2.84 1lkyA1 ASN 43 HB3 -0.21 0.06 0.19 -0.04 2.79 2.79 1lkyA1 ASN 43 HD21 -0.08 -0.04 -0.00 -0.04 7.03 6.87 1lkyA1 ASN 43 HD22 -0.09 0.01 0.06 -0.04 7.74 7.68 1lkyA1 GLU 44 H -0.57 0.69 0.15 -0.55 8.60 8.32 1lkyA1 GLU 44 HA -0.47 0.01 0.40 -0.75 4.29 3.47 1lkyA1 GLU 44 HB2 -1.19 -0.00 0.13 -0.04 2.09 0.98 1lkyA1 GLU 44 HB3 -1.36 0.00 0.05 -0.04 1.99 0.64 1lkyA1 GLU 44 HG2 -0.74 -0.03 -0.06 -0.04 2.34 1.47 1lkyA1 GLU 44 HG3 -1.37 -0.01 -0.08 -0.04 2.34 0.84 1lkyA1 PHE 45 H -0.21 0.44 -0.47 -0.55 8.34 7.55 1lkyA1 PHE 45 HA -0.18 0.21 0.97 -0.75 4.62 4.87 1lkyA1 PHE 45 HB2 -0.23 0.10 -0.01 -0.04 3.15 2.98 1lkyA1 PHE 45 HB3 -0.14 -0.07 0.10 -0.04 3.06 2.90 1lkyA1 PHE 45 HD2 -0.35 0.05 0.00 -0.04 7.28 6.95 1lkyA1 PHE 45 HE2 -0.47 -0.03 -0.07 -0.04 7.38 6.77 1lkyA1 PHE 45 HZ 0.06 -0.04 -0.06 -0.04 7.32 7.24 1lkyA1 SER 46 H -0.14 0.36 -0.24 -0.55 8.46 7.90 1lkyA1 SER 46 HA -0.08 0.08 0.40 -0.75 4.49 4.14 1lkyA1 SER 46 HB2 -0.04 0.08 -0.04 -0.04 3.95 3.91 1lkyA1 SER 46 HB3 -0.05 -0.08 0.15 -0.04 3.93 3.90 1lkyA1 LEU 47 H -0.06 0.30 -0.03 -0.55 8.37 8.04 1lkyA1 LEU 47 HA -0.03 0.09 0.62 -0.75 4.35 4.28 1lkyA1 LEU 47 HB2 -0.06 0.00 -0.05 -0.04 1.64 1.49 1lkyA1 LEU 47 HB3 -0.03 -0.13 0.04 -0.04 1.64 1.48 1lkyA1 LEU 47 HG -0.03 0.07 -0.23 -0.04 1.64 1.42 1lkyA1 LEU 47 HD13 -0.14 -0.04 -0.20 -0.04 0.93 0.51 1lkyA1 LEU 47 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1lkyA1 ARG 48 H -0.03 0.01 0.08 -0.55 8.46 7.96 1lkyA1 ARG 48 HA -0.05 0.12 0.46 -0.75 4.34 4.11 1lkyA1 ARG 48 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.78 1lkyA1 ARG 48 HB3 -0.05 0.03 0.11 -0.04 1.80 1.85 1lkyA1 ARG 48 HG2 -0.14 0.02 0.03 -0.04 1.67 1.55 1lkyA1 ARG 48 HG3 -0.11 0.03 0.02 -0.04 1.67 1.57 1lkyA1 ARG 48 HD2 -0.35 0.03 0.02 -0.04 3.22 2.89 1lkyA1 ARG 48 HD3 -0.27 -0.09 0.02 -0.04 3.22 2.84 1lkyA1 PRO 49 HA -0.02 0.03 0.34 -0.51 4.44 4.28 1lkyA1 PRO 49 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1lkyA1 PRO 49 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1lkyA1 PRO 49 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1lkyA1 PRO 49 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 1lkyA1 PRO 49 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1lkyA1 PRO 49 HD3 -0.04 0.15 0.21 -0.04 3.65 3.94 1lkyA1 ILE 50 H -0.01 0.17 0.07 -0.55 8.25 7.93 1lkyA1 ILE 50 HA 0.04 0.18 0.95 -0.75 4.18 4.59 1lkyA1 ILE 50 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1lkyA1 ILE 50 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.26 1lkyA1 ILE 50 HG13 -0.03 0.19 -0.28 -0.04 1.21 1.04 1lkyA1 ILE 50 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.69 1lkyA1 ILE 50 HD13 -0.12 0.00 -0.09 -0.04 0.88 0.63 1lkyA1 ASP 51 H 0.07 0.22 0.04 -0.55 8.40 8.19 1lkyA1 ASP 51 HA 0.04 0.04 0.48 -0.75 4.63 4.44 1lkyA1 ASP 51 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 1lkyA1 ASP 51 HB3 0.07 0.07 0.06 -0.04 2.70 2.86 1lkyA1 SER 52 H 0.06 0.18 0.20 -0.55 8.46 8.35 1lkyA1 SER 52 HA 0.12 0.15 0.42 -0.75 4.49 4.42 1lkyA1 SER 52 HB2 0.06 -0.02 0.12 -0.04 3.95 4.06 1lkyA1 SER 52 HB3 0.08 0.01 0.02 -0.04 3.93 4.00 1lkyA1 ASN 53 H 0.07 0.08 -0.20 -0.55 8.53 7.95 1lkyA1 ASN 53 HA 0.07 0.06 0.31 -0.75 4.76 4.44 1lkyA1 ASN 53 HB2 0.04 0.04 -0.04 -0.04 2.88 2.88 1lkyA1 ASN 53 HB3 0.04 0.05 0.13 -0.04 2.79 2.97 1lkyA1 ASN 53 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 1lkyA1 ASN 53 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1lkyA1 THR 54 H 0.19 0.22 -1.23 -0.55 8.28 6.91 1lkyA1 THR 54 HA -0.00 0.16 0.79 -0.75 4.39 4.59 1lkyA1 THR 54 HB 0.54 0.02 -0.07 -0.04 4.32 4.77 1lkyA1 THR 54 HG23 -0.06 0.05 0.12 -0.04 1.22 1.29 1lkyA1 PHE 55 H 0.30 0.57 -0.03 -0.55 8.34 8.63 1lkyA1 PHE 55 HA 0.03 0.19 0.73 -0.75 4.62 4.82 1lkyA1 PHE 55 HB2 0.12 -0.01 0.09 -0.04 3.15 3.31 1lkyA1 PHE 55 HB3 0.11 -0.03 0.12 -0.04 3.06 3.22 1lkyA1 PHE 55 HD2 0.03 -0.06 -0.21 -0.04 7.28 7.00 1lkyA1 PHE 55 HE2 -0.27 -0.01 -0.14 -0.04 7.38 6.92 1lkyA1 PHE 55 HZ 0.15 -0.03 -0.07 -0.04 7.32 7.33 1lkyA1 GLU 56 H 0.07 0.20 -0.23 -0.55 8.60 8.09 1lkyA1 GLU 56 HA 0.11 0.07 0.61 -0.75 4.29 4.32 1lkyA1 GLU 56 HB2 0.04 0.04 0.13 -0.04 2.09 2.27 1lkyA1 GLU 56 HB3 0.05 -0.03 0.07 -0.04 1.99 2.05 1lkyA1 GLU 56 HG2 0.07 -0.02 -0.06 -0.04 2.34 2.29 1lkyA1 GLU 56 HG3 0.08 -0.01 -0.05 -0.04 2.34 2.32 1lkyA1 MET 57 H 0.13 0.60 0.33 -0.55 8.47 8.99 1lkyA1 MET 57 HA 0.06 0.01 0.47 -0.75 4.52 4.31 1lkyA1 MET 57 HB2 0.05 -0.12 0.08 -0.04 2.15 2.11 1lkyA1 MET 57 HB3 0.04 0.15 -0.24 -0.04 2.03 1.94 1lkyA1 MET 57 HG2 0.15 0.03 -0.37 -0.04 2.63 2.41 1lkyA1 MET 57 HG3 0.13 0.11 -0.29 -0.04 2.56 2.47 1lkyA1 MET 57 HE3 -0.09 0.01 -0.19 -0.04 2.10 1.79 1lkyA1 ASN 58 H 0.06 0.07 0.13 -0.55 8.53 8.25 1lkyA1 ASN 58 HA 0.13 0.18 0.45 -0.75 4.76 4.77 1lkyA1 ASN 58 HB2 0.10 0.34 0.27 -0.04 2.88 3.54 1lkyA1 ASN 58 HB3 0.07 -0.10 0.09 -0.04 2.79 2.82 1lkyA1 ASN 58 HD21 0.03 0.05 0.03 -0.04 7.03 7.09 1lkyA1 ASN 58 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 1lkyA1 GLY 59 H 0.15 0.77 0.17 -0.55 8.43 8.98 1lkyA1 GLY 59 HA2 0.07 0.02 0.36 -0.51 4.01 3.95 1lkyA1 GLY 59 HA3 -0.00 0.43 0.40 -0.51 4.01 4.32 1lkyA1 LYS 60 H -0.01 0.13 -0.07 -0.55 8.42 7.91 1lkyA1 LYS 60 HA -0.10 0.09 0.38 -0.75 4.32 3.94 1lkyA1 LYS 60 HB2 -0.01 -0.12 0.06 -0.04 1.87 1.76 1lkyA1 LYS 60 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1lkyA1 LYS 60 HG2 -0.10 0.07 0.11 -0.04 1.46 1.50 1lkyA1 LYS 60 HG3 -0.03 0.01 0.10 -0.04 1.46 1.49 1lkyA1 LYS 60 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1lkyA1 LYS 60 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1lkyA1 LYS 60 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 1lkyA1 LYS 60 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1lkyA1 ALA 61 H 0.01 0.03 -0.32 -0.55 8.40 7.57 1lkyA1 ALA 61 HA -0.00 0.09 0.38 -0.75 4.34 4.06 1lkyA1 ALA 61 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1lkyA1 LEU 62 H 0.04 0.36 -0.18 -0.55 8.37 8.05 1lkyA1 LEU 62 HA 0.08 -0.00 0.30 -0.75 4.35 3.97 1lkyA1 LEU 62 HB2 0.11 0.05 0.03 -0.04 1.64 1.79 1lkyA1 LEU 62 HB3 -0.03 0.10 0.06 -0.04 1.64 1.72 1lkyA1 LEU 62 HG 0.27 0.01 -0.09 -0.04 1.64 1.79 1lkyA1 LEU 62 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.16 1lkyA1 LEU 62 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1lkyA1 LEU 63 H -0.05 0.55 -0.29 -0.55 8.37 8.03 1lkyA1 LEU 63 HA -0.02 0.03 0.31 -0.75 4.35 3.92 1lkyA1 LEU 63 HB2 -0.09 0.14 0.04 -0.04 1.64 1.69 1lkyA1 LEU 63 HB3 -0.09 -0.05 0.05 -0.04 1.64 1.52 1lkyA1 LEU 63 HG -0.23 0.14 -0.05 -0.04 1.64 1.45 1lkyA1 LEU 63 HD13 -0.24 -0.05 -0.09 -0.04 0.93 0.51 1lkyA1 LEU 63 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 1lkyA1 LEU 64 H 0.02 0.50 -0.59 -0.55 8.37 7.75 1lkyA1 LEU 64 HA 0.03 0.08 0.67 -0.75 4.35 4.37 1lkyA1 LEU 64 HB2 0.01 0.18 0.12 -0.04 1.64 1.90 1lkyA1 LEU 64 HB3 0.01 -0.11 0.03 -0.04 1.64 1.52 1lkyA1 LEU 64 HG -0.01 0.12 -0.02 -0.04 1.64 1.69 1lkyA1 LEU 64 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1lkyA1 LEU 64 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1lkyA1 LEU 65 H 0.10 0.43 -0.07 -0.55 8.37 8.28 1lkyA1 LEU 65 HA 0.07 -0.06 0.45 -0.75 4.35 4.06 1lkyA1 LEU 65 HB2 0.24 0.14 0.09 -0.04 1.64 2.07 1lkyA1 LEU 65 HB3 0.02 -0.08 -0.05 -0.04 1.64 1.49 1lkyA1 LEU 65 HG -0.02 0.13 0.02 -0.04 1.64 1.73 1lkyA1 LEU 65 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.39 1lkyA1 LEU 65 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 1lkyA1 THR 66 H 0.10 0.02 0.19 -0.55 8.28 8.05 1lkyA1 THR 66 HA 0.16 0.29 0.73 -0.75 4.39 4.82 1lkyA1 THR 66 HB -0.03 -0.07 0.17 -0.04 4.32 4.34 1lkyA1 THR 66 HG23 0.03 0.07 0.04 -0.04 1.22 1.32 1lkyA1 LYS 67 H -0.45 0.22 0.15 -0.55 8.42 7.79 1lkyA1 LYS 67 HA -0.41 0.12 0.35 -0.75 4.32 3.63 1lkyA1 LYS 67 HB2 -1.02 0.08 0.15 -0.04 1.87 1.05 1lkyA1 LYS 67 HB3 -0.29 -0.03 0.12 -0.04 1.79 1.55 1lkyA1 LYS 67 HG2 -0.11 -0.04 -0.13 -0.04 1.46 1.14 1lkyA1 LYS 67 HG3 -0.26 0.04 0.07 -0.04 1.46 1.27 1lkyA1 LYS 67 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.52 1lkyA1 LYS 67 HD3 -0.06 0.01 0.00 -0.04 1.68 1.60 1lkyA1 LYS 67 HE2 -0.31 -0.00 0.03 -0.04 2.99 2.67 1lkyA1 LYS 67 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 1lkyA1 GLU 68 H -0.07 0.11 -0.13 -0.55 8.60 7.97 1lkyA1 GLU 68 HA 0.03 0.09 0.33 -0.75 4.29 3.98 1lkyA1 GLU 68 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1lkyA1 GLU 68 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1lkyA1 GLU 68 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1lkyA1 GLU 68 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1lkyA1 ASP 69 H 0.06 0.05 -0.39 -0.55 8.40 7.57 1lkyA1 ASP 69 HA 0.03 0.06 0.34 -0.75 4.63 4.31 1lkyA1 ASP 69 HB2 0.10 0.21 0.11 -0.04 2.71 3.08 1lkyA1 ASP 69 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 1lkyA1 PHE 70 H 0.42 0.44 -0.19 -0.55 8.34 8.45 1lkyA1 PHE 70 HA 0.22 0.08 0.47 -0.75 4.62 4.63 1lkyA1 PHE 70 HB2 0.19 0.06 0.11 -0.04 3.15 3.48 1lkyA1 PHE 70 HB3 0.28 -0.03 -0.00 -0.04 3.06 3.27 1lkyA1 PHE 70 HD2 0.39 0.06 -0.18 -0.04 7.28 7.51 1lkyA1 PHE 70 HE2 0.45 0.10 -0.14 -0.04 7.38 7.75 1lkyA1 PHE 70 HZ 0.24 0.02 -0.10 -0.04 7.32 7.44 1lkyA1 ARG 71 H 0.24 0.78 -0.03 -0.55 8.46 8.90 1lkyA1 ARG 71 HA 0.14 0.03 0.27 -0.75 4.34 4.03 1lkyA1 ARG 71 HB2 0.08 -0.04 0.03 -0.04 1.90 1.93 1lkyA1 ARG 71 HB3 0.09 0.11 0.12 -0.04 1.80 2.08 1lkyA1 ARG 71 HG2 0.04 0.02 -0.10 -0.04 1.67 1.59 1lkyA1 ARG 71 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 1lkyA1 ARG 71 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1lkyA1 ARG 71 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1lkyA1 TYR 72 H 0.20 0.43 -0.48 -0.55 8.29 7.89 1lkyA1 TYR 72 HA -0.00 -0.00 0.41 -0.75 4.56 4.21 1lkyA1 TYR 72 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 1lkyA1 TYR 72 HB3 -0.04 0.09 0.13 -0.04 2.98 3.13 1lkyA1 TYR 72 HD2 -0.06 0.04 -0.05 -0.04 7.15 7.04 1lkyA1 TYR 72 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1lkyA1 ARG 73 H 0.06 0.39 -0.17 -0.55 8.46 8.18 1lkyA1 ARG 73 HA -0.30 0.04 0.60 -0.75 4.34 3.93 1lkyA1 ARG 73 HB2 -0.27 0.05 0.21 -0.04 1.90 1.85 1lkyA1 ARG 73 HB3 -0.35 -0.09 0.04 -0.04 1.80 1.36 1lkyA1 ARG 73 HG2 -0.29 0.02 0.14 -0.04 1.67 1.50 1lkyA1 ARG 73 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 1lkyA1 ARG 73 HD2 -0.78 -0.04 0.00 -0.04 3.22 2.36 1lkyA1 ARG 73 HD3 -1.27 0.17 0.10 -0.04 3.22 2.18 1lkyA1 SER 74 H 0.11 0.63 -0.20 -0.55 8.46 8.46 1lkyA1 SER 74 HA 0.07 0.18 0.72 -0.75 4.49 4.70 1lkyA1 SER 74 HB2 0.26 0.11 -0.15 -0.04 3.95 4.13 1lkyA1 SER 74 HB3 0.27 -0.02 0.02 -0.04 3.93 4.15 1lkyA1 PRO 75 HA -0.01 0.16 0.54 -0.51 4.44 4.62 1lkyA1 PRO 75 HB2 -0.28 -0.06 0.11 -0.04 2.28 2.01 1lkyA1 PRO 75 HB3 -0.13 0.01 0.10 -0.04 2.02 1.97 1lkyA1 PRO 75 HG2 -0.09 -0.00 0.07 -0.04 2.03 1.96 1lkyA1 PRO 75 HG3 -0.07 0.17 0.08 -0.04 2.03 2.17 1lkyA1 PRO 75 HD2 -0.03 0.01 0.16 -0.04 3.68 3.77 1lkyA1 PRO 75 HD3 -0.06 0.29 -0.19 -0.04 3.65 3.65 1lkyA1 HIS 76 H -0.01 0.11 -0.11 -0.55 8.41 7.86 1lkyA1 HIS 76 HA 0.02 0.13 0.51 -0.75 4.63 4.54 1lkyA1 HIS 76 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 1lkyA1 HIS 76 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 1lkyA1 HIS 76 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 1lkyA1 HIS 76 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1lkyA1 SER 77 H 0.14 0.05 -0.14 -0.55 8.46 7.97 1lkyA1 SER 77 HA 0.06 0.21 0.76 -0.75 4.49 4.77 1lkyA1 SER 77 HB2 0.08 0.03 -0.07 -0.04 3.95 3.95 1lkyA1 SER 77 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1lkyA1 GLY 78 H 0.14 0.67 -0.14 -0.55 8.43 8.55 1lkyA1 GLY 78 HA2 0.38 -0.01 0.16 -0.51 4.01 4.03 1lkyA1 GLY 78 HA3 0.23 0.18 -0.01 -0.51 4.01 3.90 1lkyA1 ASP 79 H 0.09 0.28 -0.15 -0.55 8.40 8.08 1lkyA1 ASP 79 HA 0.07 -0.00 0.38 -0.75 4.63 4.32 1lkyA1 ASP 79 HB2 0.04 0.06 0.06 -0.04 2.71 2.84 1lkyA1 ASP 79 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 1lkyA1 ARG 80 H 0.04 0.22 -0.26 -0.55 8.46 7.91 1lkyA1 ARG 80 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1lkyA1 ARG 80 HB2 -0.01 0.01 0.09 -0.04 1.90 1.96 1lkyA1 ARG 80 HB3 -0.08 0.09 -0.05 -0.04 1.80 1.72 1lkyA1 ARG 80 HG2 -0.17 0.00 -0.00 -0.04 1.67 1.47 1lkyA1 ARG 80 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 1lkyA1 ARG 80 HD2 -0.03 0.07 -0.01 -0.04 3.22 3.21 1lkyA1 ARG 80 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1lkyA1 LEU 81 H 0.05 0.63 -0.12 -0.55 8.37 8.37 1lkyA1 LEU 81 HA -0.07 0.03 0.43 -0.75 4.35 3.99 1lkyA1 LEU 81 HB2 0.31 0.11 0.08 -0.04 1.64 2.09 1lkyA1 LEU 81 HB3 0.37 -0.04 -0.05 -0.04 1.64 1.87 1lkyA1 LEU 81 HG -0.01 0.11 -0.10 -0.04 1.64 1.60 1lkyA1 LEU 81 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.76 1lkyA1 LEU 81 HD23 -0.41 -0.00 -0.07 -0.04 0.89 0.37 1lkyA1 TYR 82 H -0.04 0.60 -0.18 -0.55 8.29 8.12 1lkyA1 TYR 82 HA -0.94 0.03 0.30 -0.75 4.56 3.20 1lkyA1 TYR 82 HB2 -0.41 -0.01 0.10 -0.04 3.06 2.69 1lkyA1 TYR 82 HB3 -0.16 0.23 0.23 -0.04 2.98 3.24 1lkyA1 TYR 82 HD2 -0.21 0.06 -0.14 -0.04 7.15 6.82 1lkyA1 TYR 82 HE2 0.02 0.13 -0.02 -0.04 6.85 6.94 1lkyA1 GLU 83 H 0.04 0.49 -0.02 -0.55 8.60 8.56 1lkyA1 GLU 83 HA -0.14 -0.01 0.41 -0.75 4.29 3.80 1lkyA1 GLU 83 HB2 -0.01 0.08 0.12 -0.04 2.09 2.25 1lkyA1 GLU 83 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 1lkyA1 GLU 83 HG2 0.14 0.12 0.09 -0.04 2.34 2.64 1lkyA1 GLU 83 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 1lkyA1 LEU 84 H -0.04 0.62 -0.25 -0.55 8.37 8.15 1lkyA1 LEU 84 HA 0.06 -0.02 0.40 -0.75 4.35 4.04 1lkyA1 LEU 84 HB2 -0.26 0.06 0.12 -0.04 1.64 1.52 1lkyA1 LEU 84 HB3 0.14 0.15 0.17 -0.04 1.64 2.06 1lkyA1 LEU 84 HG 0.65 -0.02 -0.19 -0.04 1.64 2.03 1lkyA1 LEU 84 HD13 0.20 -0.02 0.01 -0.04 0.93 1.08 1lkyA1 LEU 84 HD23 -0.24 -0.00 -0.04 -0.04 0.89 0.56 1lkyA1 LEU 85 H 0.09 0.59 -0.22 -0.55 8.37 8.29 1lkyA1 LEU 85 HA 0.05 -0.03 0.37 -0.75 4.35 4.00 1lkyA1 LEU 85 HB2 0.03 0.01 0.08 -0.04 1.64 1.73 1lkyA1 LEU 85 HB3 -0.29 0.20 0.16 -0.04 1.64 1.67 1lkyA1 LEU 85 HG -0.25 -0.02 -0.17 -0.04 1.64 1.16 1lkyA1 LEU 85 HD13 -0.54 -0.03 0.02 -0.04 0.93 0.33 1lkyA1 LEU 85 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1lkyA1 GLN 86 H -0.26 0.49 -0.09 -0.55 8.47 8.06 1lkyA1 GLN 86 HA -0.19 -0.02 0.39 -0.75 4.36 3.78 1lkyA1 GLN 86 HB2 -0.14 0.13 0.22 -0.04 2.15 2.32 1lkyA1 GLN 86 HB3 -0.10 -0.06 0.03 -0.04 2.02 1.85 1lkyA1 GLN 86 HG2 -0.84 0.22 -0.01 -0.04 2.40 1.73 1lkyA1 GLN 86 HG3 -0.29 -0.08 -0.01 -0.04 2.39 1.98 1lkyA1 GLN 86 HE21 -0.25 0.03 -0.04 -0.04 6.97 6.67 1lkyA1 GLN 86 HE22 -0.82 0.07 -0.03 -0.04 7.69 6.87 1lkyA1 HIS 87 H 0.08 0.71 -0.11 -0.55 8.41 8.54 1lkyA1 HIS 87 HA -0.00 -0.04 0.40 -0.75 4.63 4.24 1lkyA1 HIS 87 HB2 0.04 -0.06 0.09 -0.04 3.26 3.29 1lkyA1 HIS 87 HB3 0.06 0.17 0.20 -0.04 3.20 3.59 1lkyA1 HIS 87 HD2 0.23 0.02 -0.05 -0.04 6.97 7.13 1lkyA1 HIS 87 HE1 0.08 0.02 -0.03 -0.04 7.75 7.78 1lkyA1 ILE 88 H -0.03 0.53 -0.11 -0.55 8.25 8.09 1lkyA1 ILE 88 HA -0.40 -0.03 0.39 -0.75 4.18 3.39 1lkyA1 ILE 88 HB -0.12 0.15 0.17 -0.04 1.89 2.04 1lkyA1 ILE 88 HG12 0.17 -0.08 0.03 -0.04 1.49 1.56 1lkyA1 ILE 88 HG13 0.26 0.20 0.10 -0.04 1.21 1.74 1lkyA1 ILE 88 HG23 -0.12 -0.02 -0.08 -0.04 0.93 0.66 1lkyA1 ILE 88 HD13 0.47 -0.02 -0.03 -0.04 0.88 1.25 1lkyA1 LEU 89 H -0.17 0.44 -0.23 -0.55 8.37 7.85 1lkyA1 LEU 89 HA -0.18 -0.02 0.43 -0.75 4.35 3.82 1lkyA1 LEU 89 HB2 -0.15 0.12 0.21 -0.04 1.64 1.77 1lkyA1 LEU 89 HB3 -0.14 -0.07 0.00 -0.04 1.64 1.40 1lkyA1 LEU 89 HG -0.24 0.20 0.03 -0.04 1.64 1.58 1lkyA1 LEU 89 HD13 -0.18 -0.03 -0.04 -0.04 0.93 0.63 1lkyA1 LEU 89 HD23 -0.27 -0.03 -0.01 -0.04 0.89 0.54 1lkyA1 LYS 90 H -0.10 0.60 0.07 -0.55 8.42 8.44 1lkyA1 LYS 90 HA -0.05 -0.03 0.40 -0.75 4.32 3.88 1lkyA1 GLN 91 H -0.15 0.57 -0.22 -0.55 8.47 8.12 1lkyA1 GLN 91 HA -0.01 -0.06 0.12 -0.75 4.36 3.64 1lkyA1 GLN 91 HB2 -0.36 0.09 0.08 -0.04 2.15 1.92 1lkyA1 GLN 91 HB3 -0.18 0.29 0.03 -0.04 2.02 2.12 1lkyA1 GLN 91 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1lkyA1 GLN 91 HG3 0.03 -0.06 0.04 -0.04 2.39 2.35 1lkyA1 GLN 91 HE21 0.03 -0.09 0.02 -0.04 6.97 6.88 1lkyA1 GLN 91 HE22 -0.01 0.01 0.02 -0.04 7.69 7.68