============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 -38.076 14.209 4.252 -99.200 -91.000 TRP 16 1.040 -20.242 9.137 -0.212 -99.200 -91.000 TRP6 16 1.020 -17.960 9.029 0.376 -99.200 -91.000 HIS 18 0.900 -23.482 4.636 4.716 -99.200 -91.000 TYR 28 0.840 -17.597 -3.266 9.773 -99.200 -91.000 TYR 42 0.840 -33.711 -12.760 18.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA9 ALA 1 HA 0.00 -0.04 0.19 -0.75 4.34 3.75 1ujlA9 ALA 1 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ujlA9 ILE 2 H 0.01 0.14 0.10 -0.55 8.25 7.94 1ujlA9 ILE 2 HA 0.01 0.17 0.91 -0.75 4.18 4.52 1ujlA9 ILE 2 HB 0.01 0.02 -0.02 -0.04 1.89 1.86 1ujlA9 ILE 2 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1ujlA9 ILE 2 HG13 0.01 0.06 -0.32 -0.04 1.21 0.91 1ujlA9 ILE 2 HG23 0.01 -0.04 0.04 -0.04 0.93 0.90 1ujlA9 ILE 2 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1ujlA9 GLY 3 H 0.01 0.09 0.16 -0.55 8.43 8.15 1ujlA9 GLY 3 HA2 0.02 0.22 0.69 -0.51 4.01 4.42 1ujlA9 GLY 3 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 1ujlA9 ASN 4 H 0.02 0.03 0.10 -0.55 8.53 8.14 1ujlA9 ASN 4 HA 0.04 0.05 0.24 -0.75 4.76 4.34 1ujlA9 ASN 4 HB2 0.10 0.22 0.20 -0.04 2.88 3.36 1ujlA9 ASN 4 HB3 0.12 -0.04 0.10 -0.04 2.79 2.93 1ujlA9 ASN 4 HD21 0.03 0.13 -0.25 -0.04 7.03 6.90 1ujlA9 ASN 4 HD22 0.02 -0.01 -0.25 -0.04 7.74 7.47 1ujlA9 MET 5 H 0.02 -0.05 -0.15 -0.55 8.47 7.74 1ujlA9 MET 5 HA 0.01 0.03 0.31 -0.75 4.52 4.12 1ujlA9 MET 5 HB2 0.01 -0.08 0.10 -0.04 2.15 2.13 1ujlA9 MET 5 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.02 1ujlA9 MET 5 HG2 0.01 0.01 -0.01 -0.04 2.63 2.59 1ujlA9 MET 5 HG3 0.00 0.01 -0.00 -0.04 2.56 2.53 1ujlA9 MET 5 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1ujlA9 GLU 6 H -0.04 0.09 0.21 -0.55 8.60 8.32 1ujlA9 GLU 6 HA -0.12 0.01 0.39 -0.75 4.29 3.81 1ujlA9 GLU 6 HB2 -0.04 -0.07 -0.04 -0.04 2.09 1.90 1ujlA9 GLU 6 HB3 -0.04 0.18 0.03 -0.04 1.99 2.12 1ujlA9 GLU 6 HG2 -0.05 0.01 0.14 -0.04 2.34 2.40 1ujlA9 GLU 6 HG3 -0.07 0.00 0.05 -0.04 2.34 2.29 1ujlA9 GLN 7 H -0.29 0.09 0.03 -0.55 8.47 7.76 1ujlA9 GLN 7 HA -0.06 0.19 0.66 -0.75 4.36 4.39 1ujlA9 GLN 7 HB2 0.12 0.26 0.08 -0.04 2.15 2.57 1ujlA9 GLN 7 HB3 0.21 -0.04 -0.10 -0.04 2.02 2.05 1ujlA9 GLN 7 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 1ujlA9 GLN 7 HG3 0.05 -0.10 -0.13 -0.04 2.39 2.17 1ujlA9 GLN 7 HE21 0.04 -0.07 -0.01 -0.04 6.97 6.88 1ujlA9 GLN 7 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1ujlA9 PRO 8 HA -0.03 0.09 0.43 -0.51 4.44 4.42 1ujlA9 PRO 8 HB2 0.04 -0.02 0.14 -0.04 2.28 2.40 1ujlA9 PRO 8 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1ujlA9 PRO 8 HG2 0.07 0.01 0.16 -0.04 2.03 2.22 1ujlA9 PRO 8 HG3 0.02 0.05 0.10 -0.04 2.03 2.17 1ujlA9 PRO 8 HD2 0.06 0.08 0.14 -0.04 3.68 3.93 1ujlA9 PRO 8 HD3 0.00 0.18 0.18 -0.04 3.65 3.96 1ujlA9 HIS 9 H -0.05 0.38 0.17 -0.55 8.41 8.37 1ujlA9 HIS 9 HA 0.00 0.14 0.87 -0.75 4.63 4.88 1ujlA9 HIS 9 HB2 -0.00 0.05 0.23 -0.04 3.26 3.50 1ujlA9 HIS 9 HB3 -0.00 -0.06 0.12 -0.04 3.20 3.22 1ujlA9 HIS 9 HD2 0.00 0.05 -0.89 -0.04 6.97 6.09 1ujlA9 HIS 9 HE1 0.00 0.04 0.03 -0.04 7.75 7.77 1ujlA9 MET 10 H 0.07 0.32 -0.18 -0.55 8.47 8.13 1ujlA9 MET 10 HA 0.04 0.24 0.84 -0.75 4.52 4.88 1ujlA9 MET 10 HB2 0.02 0.03 0.19 -0.04 2.15 2.35 1ujlA9 MET 10 HB3 0.02 0.04 0.02 -0.04 2.03 2.07 1ujlA9 MET 10 HG2 0.04 -0.12 -0.23 -0.04 2.63 2.27 1ujlA9 MET 10 HG3 0.03 0.04 -0.07 -0.04 2.56 2.52 1ujlA9 MET 10 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1ujlA9 ASP 11 H 0.04 0.02 -0.28 -0.55 8.40 7.63 1ujlA9 ASP 11 HA 0.02 0.27 0.94 -0.75 4.63 5.09 1ujlA9 ASP 11 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1ujlA9 ASP 11 HB3 0.00 0.00 -0.00 -0.04 2.70 2.65 1ujlA9 SER 12 H -0.00 0.10 0.03 -0.55 8.46 8.04 1ujlA9 SER 12 HA -0.01 0.05 0.39 -0.75 4.49 4.16 1ujlA9 SER 12 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1ujlA9 SER 12 HB3 0.00 0.02 -0.33 -0.04 3.93 3.58 1ujlA9 ARG 13 H 0.02 0.88 0.09 -0.55 8.46 8.89 1ujlA9 ARG 13 HA 0.03 0.05 0.28 -0.75 4.34 3.94 1ujlA9 ARG 13 HB2 0.02 0.24 0.14 -0.04 1.90 2.25 1ujlA9 ARG 13 HB3 0.02 -0.03 0.15 -0.04 1.80 1.89 1ujlA9 ARG 13 HG2 0.01 -0.04 -0.35 -0.04 1.67 1.25 1ujlA9 ARG 13 HG3 0.00 0.01 -0.33 -0.04 1.67 1.31 1ujlA9 ARG 13 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1ujlA9 ARG 13 HD3 0.00 0.01 -0.04 -0.04 3.22 3.14 1ujlA9 ILE 14 H 0.03 0.07 -0.46 -0.55 8.25 7.34 1ujlA9 ILE 14 HA 0.20 0.16 0.90 -0.75 4.18 4.69 1ujlA9 ILE 14 HB 0.07 0.15 -0.14 -0.04 1.89 1.92 1ujlA9 ILE 14 HG12 0.04 -0.02 0.06 -0.04 1.49 1.53 1ujlA9 ILE 14 HG13 0.34 -0.13 0.20 -0.04 1.21 1.58 1ujlA9 ILE 14 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1ujlA9 ILE 14 HD13 0.16 0.03 0.01 -0.04 0.88 1.05 1ujlA9 GLY 15 H 0.11 0.06 0.18 -0.55 8.43 8.24 1ujlA9 GLY 15 HA2 -0.35 0.02 0.30 -0.51 4.01 3.48 1ujlA9 GLY 15 HA3 -0.11 0.37 0.89 -0.51 4.01 4.66 1ujlA9 TRP 16 H 0.37 0.07 0.11 -0.55 7.97 7.97 1ujlA9 TRP 16 HA 0.03 0.16 0.33 -0.75 4.62 4.39 1ujlA9 TRP 16 HB2 0.02 0.06 0.03 -0.04 3.23 3.30 1ujlA9 TRP 16 HB3 0.02 0.11 0.10 -0.04 3.23 3.42 1ujlA9 TRP 16 HD1 0.01 -0.04 0.18 -0.04 7.22 7.33 1ujlA9 TRP 16 HE1 0.02 0.07 0.07 -0.04 10.20 10.32 1ujlA9 TRP 16 HE3 0.02 0.00 -0.11 -0.04 7.59 7.46 1ujlA9 TRP 16 HZ2 0.02 0.04 0.02 -0.04 7.44 7.48 1ujlA9 TRP 16 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 1ujlA9 TRP 16 HH2 0.01 0.04 0.01 -0.04 7.19 7.21 1ujlA9 LEU 17 H -0.94 0.07 -0.21 -0.55 8.37 6.75 1ujlA9 LEU 17 HA -0.26 0.11 0.47 -0.75 4.35 3.91 1ujlA9 LEU 17 HB2 -0.48 0.00 0.00 -0.04 1.64 1.12 1ujlA9 LEU 17 HB3 -0.46 0.07 0.06 -0.04 1.64 1.27 1ujlA9 LEU 17 HG -2.50 -0.06 0.02 -0.04 1.64 -0.94 1ujlA9 LEU 17 HD13 -1.08 0.00 0.02 -0.04 0.93 -0.17 1ujlA9 LEU 17 HD23 -0.45 0.03 0.02 -0.04 0.89 0.45 1ujlA9 HIS 18 H 0.13 0.14 -0.64 -0.55 8.41 7.49 1ujlA9 HIS 18 HA -0.09 0.11 0.61 -0.75 4.63 4.50 1ujlA9 HIS 18 HB2 -0.07 0.14 0.18 -0.04 3.26 3.47 1ujlA9 HIS 18 HB3 -0.05 0.03 0.19 -0.04 3.20 3.33 1ujlA9 HIS 18 HD2 -0.05 0.05 0.01 -0.04 6.97 6.93 1ujlA9 HIS 18 HE1 -0.20 0.00 -0.04 -0.04 7.75 7.47 1ujlA9 ASN 19 H 0.02 0.11 -0.65 -0.55 8.53 7.47 1ujlA9 ASN 19 HA 0.04 0.23 0.91 -0.75 4.76 5.18 1ujlA9 ASN 19 HB2 0.09 0.06 -0.11 -0.04 2.88 2.89 1ujlA9 ASN 19 HB3 0.09 0.02 0.11 -0.04 2.79 2.97 1ujlA9 ASN 19 HD21 0.08 -0.03 -0.05 -0.04 7.03 6.99 1ujlA9 ASN 19 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 1ujlA9 LEU 20 H 0.05 0.46 0.22 -0.55 8.37 8.54 1ujlA9 LEU 20 HA 0.03 0.08 0.44 -0.75 4.35 4.14 1ujlA9 LEU 20 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1ujlA9 LEU 20 HB3 0.08 0.03 0.14 -0.04 1.64 1.85 1ujlA9 LEU 20 HG -0.02 -0.07 0.21 -0.04 1.64 1.72 1ujlA9 LEU 20 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 1ujlA9 LEU 20 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 1ujlA9 GLY 21 H -0.05 0.14 -0.38 -0.55 8.43 7.59 1ujlA9 GLY 21 HA2 -0.09 0.06 0.34 -0.51 4.01 3.81 1ujlA9 GLY 21 HA3 -0.11 0.07 0.21 -0.51 4.01 3.67 1ujlA9 ASP 22 H -0.02 0.28 -0.55 -0.55 8.40 7.56 1ujlA9 ASP 22 HA -0.03 0.24 0.71 -0.75 4.63 4.80 1ujlA9 ASP 22 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 1ujlA9 ASP 22 HB3 -0.00 0.01 -0.06 -0.04 2.70 2.61 1ujlA9 GLN 23 H -0.00 0.32 0.04 -0.55 8.47 8.28 1ujlA9 GLN 23 HA 0.00 0.06 0.36 -0.75 4.36 4.02 1ujlA9 GLN 23 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1ujlA9 GLN 23 HB3 0.01 -0.01 0.09 -0.04 2.02 2.08 1ujlA9 GLN 23 HG2 0.01 0.10 0.22 -0.04 2.40 2.68 1ujlA9 GLN 23 HG3 0.01 0.05 -0.21 -0.04 2.39 2.19 1ujlA9 GLN 23 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1ujlA9 GLN 23 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1ujlA9 ILE 24 H -0.02 0.28 -0.39 -0.55 8.25 7.57 1ujlA9 ILE 24 HA -0.01 0.04 0.46 -0.75 4.18 3.92 1ujlA9 ILE 24 HB -0.04 -0.03 0.02 -0.04 1.89 1.80 1ujlA9 ILE 24 HG12 -0.01 0.13 0.08 -0.04 1.49 1.65 1ujlA9 ILE 24 HG13 -0.02 -0.07 -0.03 -0.04 1.21 1.05 1ujlA9 ILE 24 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1ujlA9 ILE 24 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1ujlA9 GLY 25 H -0.04 0.20 -0.26 -0.55 8.43 7.79 1ujlA9 GLY 25 HA2 -0.02 0.11 0.29 -0.51 4.01 3.89 1ujlA9 GLY 25 HA3 -0.02 -0.03 0.45 -0.51 4.01 3.90 1ujlA9 LYS 26 H -0.03 0.18 0.09 -0.55 8.42 8.10 1ujlA9 LYS 26 HA -0.05 0.26 1.03 -0.75 4.32 4.81 1ujlA9 LYS 26 HB2 -0.02 0.02 0.06 -0.04 1.87 1.90 1ujlA9 LYS 26 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 1ujlA9 LYS 26 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1ujlA9 LYS 26 HG3 -0.01 0.00 0.13 -0.04 1.46 1.55 1ujlA9 LYS 26 HD2 -0.01 0.05 -0.22 -0.04 1.69 1.47 1ujlA9 LYS 26 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1ujlA9 LYS 26 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1ujlA9 LYS 26 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1ujlA9 PRO 27 HA -0.29 0.13 0.47 -0.51 4.44 4.25 1ujlA9 PRO 27 HB2 -1.50 0.02 0.00 -0.04 2.28 0.76 1ujlA9 PRO 27 HB3 -0.45 0.06 0.11 -0.04 2.02 1.70 1ujlA9 PRO 27 HG2 -0.22 -0.23 0.15 -0.04 2.03 1.69 1ujlA9 PRO 27 HG3 -0.22 0.11 0.08 -0.04 2.03 1.97 1ujlA9 PRO 27 HD2 -0.07 0.02 0.30 -0.04 3.68 3.89 1ujlA9 PRO 27 HD3 -0.12 0.42 0.18 -0.04 3.65 4.08 1ujlA9 TYR 28 H -0.05 -0.02 0.06 -0.55 8.29 7.73 1ujlA9 TYR 28 HA -0.02 0.20 0.28 -0.75 4.56 4.27 1ujlA9 TYR 28 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.09 1ujlA9 TYR 28 HB3 -0.02 0.23 0.14 -0.04 2.98 3.30 1ujlA9 TYR 28 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 1ujlA9 TYR 28 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.78 1ujlA9 ASN 29 H 0.09 0.07 0.05 -0.55 8.53 8.19 1ujlA9 ASN 29 HA 0.06 0.06 0.32 -0.75 4.76 4.45 1ujlA9 ASN 29 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.84 1ujlA9 ASN 29 HB3 0.05 0.07 -0.15 -0.04 2.79 2.72 1ujlA9 ASN 29 HD21 0.02 -0.10 0.03 -0.04 7.03 6.94 1ujlA9 ASN 29 HD22 0.02 0.09 0.00 -0.04 7.74 7.81 1ujlA9 SER 30 H 0.24 -0.07 -0.20 -0.55 8.46 7.89 1ujlA9 SER 30 HA 0.07 -0.04 0.28 -0.75 4.49 4.04 1ujlA9 SER 30 HB2 0.03 -0.08 -0.17 -0.04 3.95 3.69 1ujlA9 SER 30 HB3 -0.00 0.46 0.25 -0.04 3.93 4.59 1ujlA9 SER 31 H -0.39 -0.02 -0.12 -0.55 8.46 7.39 1ujlA9 SER 31 HA -0.44 -0.01 0.30 -0.75 4.49 3.58 1ujlA9 SER 31 HB2 -0.27 -0.08 -0.21 -0.04 3.95 3.35 1ujlA9 SER 31 HB3 -0.14 0.12 0.17 -0.04 3.93 4.04 1ujlA9 GLY 32 H -0.01 0.34 -0.76 -0.55 8.43 7.45 1ujlA9 GLY 32 HA2 0.01 -0.07 0.28 -0.51 4.01 3.72 1ujlA9 GLY 32 HA3 -0.02 0.04 0.64 -0.51 4.01 4.16 1ujlA9 LEU 33 H -0.05 0.17 -0.59 -0.55 8.37 7.36 1ujlA9 LEU 33 HA -0.02 0.01 0.54 -0.75 4.35 4.13 1ujlA9 LEU 33 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 1ujlA9 LEU 33 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.55 1ujlA9 LEU 33 HG -0.02 -0.00 0.07 -0.04 1.64 1.65 1ujlA9 LEU 33 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 1ujlA9 LEU 33 HD23 -0.03 -0.06 0.06 -0.04 0.89 0.82 1ujlA9 GLY 34 H -0.01 -0.01 0.10 -0.55 8.43 7.96 1ujlA9 GLY 34 HA2 -0.02 -0.08 0.38 -0.51 4.01 3.78 1ujlA9 GLY 34 HA3 -0.01 0.27 0.89 -0.51 4.01 4.66 1ujlA9 GLY 35 H 0.00 0.05 0.19 -0.55 8.43 8.13 1ujlA9 GLY 35 HA2 0.01 0.34 0.87 -0.51 4.01 4.72 1ujlA9 GLY 35 HA3 0.01 -0.03 0.36 -0.51 4.01 3.85 1ujlA9 PRO 36 HA 0.02 0.12 0.32 -0.51 4.44 4.39 1ujlA9 PRO 36 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 1ujlA9 PRO 36 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1ujlA9 PRO 36 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1ujlA9 PRO 36 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1ujlA9 PRO 36 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1ujlA9 PRO 36 HD3 0.01 0.28 0.27 -0.04 3.65 4.18 1ujlA9 SER 37 H 0.02 0.10 -0.24 -0.55 8.46 7.80 1ujlA9 SER 37 HA 0.02 0.12 0.34 -0.75 4.49 4.23 1ujlA9 SER 37 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 1ujlA9 SER 37 HB3 0.03 -0.02 0.01 -0.04 3.93 3.92 1ujlA9 ILE 38 H 0.05 0.08 -0.19 -0.55 8.25 7.64 1ujlA9 ILE 38 HA 0.20 0.09 0.45 -0.75 4.18 4.17 1ujlA9 ILE 38 HB 0.04 0.02 0.18 -0.04 1.89 2.09 1ujlA9 ILE 38 HG12 0.07 0.05 0.05 -0.04 1.49 1.62 1ujlA9 ILE 38 HG13 0.08 -0.02 0.03 -0.04 1.21 1.26 1ujlA9 ILE 38 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 1ujlA9 ILE 38 HD13 0.02 0.01 0.13 -0.04 0.88 1.00 1ujlA9 LYS 39 H 0.05 0.43 0.00 -0.55 8.42 8.36 1ujlA9 LYS 39 HA 0.06 0.02 0.31 -0.75 4.32 3.95 1ujlA9 LYS 39 HB2 0.03 0.03 0.02 -0.04 1.87 1.90 1ujlA9 LYS 39 HB3 0.03 0.06 -0.08 -0.04 1.79 1.77 1ujlA9 LYS 39 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 1ujlA9 LYS 39 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1ujlA9 LYS 39 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 1ujlA9 LYS 39 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 1ujlA9 LYS 39 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1ujlA9 LYS 39 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ujlA9 ASP 40 H 0.07 0.22 -0.85 -0.55 8.40 7.30 1ujlA9 ASP 40 HA 0.04 0.13 0.70 -0.75 4.63 4.74 1ujlA9 ASP 40 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 1ujlA9 ASP 40 HB3 0.03 0.08 0.08 -0.04 2.70 2.84 1ujlA9 LYS 41 H 0.10 0.35 0.02 -0.55 8.42 8.35 1ujlA9 LYS 41 HA -0.07 0.01 0.52 -0.75 4.32 4.02 1ujlA9 LYS 41 HB2 0.01 0.10 0.20 -0.04 1.87 2.14 1ujlA9 LYS 41 HB3 -0.11 -0.02 0.10 -0.04 1.79 1.72 1ujlA9 LYS 41 HG2 -0.25 0.00 0.15 -0.04 1.46 1.32 1ujlA9 LYS 41 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 1ujlA9 LYS 41 HD2 -0.11 -0.04 0.00 -0.04 1.69 1.49 1ujlA9 LYS 41 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.49 1ujlA9 LYS 41 HE2 -0.31 -0.02 0.00 -0.04 2.99 2.62 1ujlA9 LYS 41 HE3 -0.41 -0.04 -0.03 -0.04 2.99 2.46 1ujlA9 TYR 42 H 0.24 0.36 -0.49 -0.55 8.29 7.85 1ujlA9 TYR 42 HA -0.00 0.20 0.70 -0.75 4.56 4.71 1ujlA9 TYR 42 HB2 0.00 0.03 -0.02 -0.04 3.06 3.03 1ujlA9 TYR 42 HB3 -0.00 -0.03 0.01 -0.04 2.98 2.92 1ujlA9 TYR 42 HD2 -0.00 0.22 -0.06 -0.04 7.15 7.27 1ujlA9 TYR 42 HE2 -0.00 -0.06 -0.03 -0.04 6.85 6.71