============================================================================= 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 -39.442 13.810 4.031 -99.200 -91.000 TRP 16 1.040 -20.144 8.999 -0.026 -99.200 -91.000 TRP6 16 1.020 -17.840 8.794 0.437 -99.200 -91.000 HIS 18 0.900 -23.555 4.540 4.604 -99.200 -91.000 TYR 28 0.840 -18.721 -3.266 10.005 -99.200 -91.000 TYR 42 0.840 -35.030 -12.694 17.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA8 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.73 1ujlA8 ALA 1 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1ujlA8 ILE 2 H 0.00 0.19 0.12 -0.55 8.25 8.01 1ujlA8 ILE 2 HA 0.01 0.15 0.91 -0.75 4.18 4.49 1ujlA8 ILE 2 HB -0.00 0.02 -0.01 -0.04 1.89 1.85 1ujlA8 ILE 2 HG12 0.00 -0.01 -0.36 -0.04 1.49 1.08 1ujlA8 ILE 2 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 1ujlA8 ILE 2 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1ujlA8 ILE 2 HD13 0.00 0.05 -0.09 -0.04 0.88 0.80 1ujlA8 GLY 3 H 0.01 0.02 0.17 -0.55 8.43 8.09 1ujlA8 GLY 3 HA2 0.01 0.27 0.94 -0.51 4.01 4.73 1ujlA8 GLY 3 HA3 0.02 0.01 0.26 -0.51 4.01 3.80 1ujlA8 ASN 4 H 0.03 -0.02 0.16 -0.55 8.53 8.15 1ujlA8 ASN 4 HA 0.07 0.06 0.27 -0.75 4.76 4.41 1ujlA8 ASN 4 HB2 0.13 0.21 0.27 -0.04 2.88 3.46 1ujlA8 ASN 4 HB3 0.26 -0.02 0.09 -0.04 2.79 3.08 1ujlA8 ASN 4 HD21 -0.00 0.36 -0.52 -0.04 7.03 6.83 1ujlA8 ASN 4 HD22 -0.02 0.01 -0.33 -0.04 7.74 7.36 1ujlA8 MET 5 H 0.03 -0.01 -0.07 -0.55 8.47 7.88 1ujlA8 MET 5 HA 0.03 0.04 0.30 -0.75 4.52 4.13 1ujlA8 MET 5 HB2 0.02 -0.07 0.12 -0.04 2.15 2.17 1ujlA8 MET 5 HB3 0.01 0.07 0.07 -0.04 2.03 2.13 1ujlA8 MET 5 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.58 1ujlA8 MET 5 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 1ujlA8 MET 5 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1ujlA8 GLU 6 H 0.00 0.13 0.29 -0.55 8.60 8.48 1ujlA8 GLU 6 HA -0.09 0.01 0.39 -0.75 4.29 3.85 1ujlA8 GLU 6 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.92 1ujlA8 GLU 6 HB3 -0.02 0.17 0.02 -0.04 1.99 2.12 1ujlA8 GLU 6 HG2 -0.06 0.04 0.10 -0.04 2.34 2.37 1ujlA8 GLU 6 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 1ujlA8 GLN 7 H -0.12 0.28 -0.05 -0.55 8.47 8.03 1ujlA8 GLN 7 HA -0.04 0.19 0.63 -0.75 4.36 4.38 1ujlA8 GLN 7 HB2 0.21 0.06 -0.04 -0.04 2.15 2.34 1ujlA8 GLN 7 HB3 0.23 0.03 -0.11 -0.04 2.02 2.13 1ujlA8 GLN 7 HG2 0.04 0.06 0.03 -0.04 2.40 2.48 1ujlA8 GLN 7 HG3 0.05 -0.07 -0.17 -0.04 2.39 2.16 1ujlA8 GLN 7 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.90 1ujlA8 GLN 7 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1ujlA8 PRO 8 HA -0.07 0.08 0.46 -0.51 4.44 4.40 1ujlA8 PRO 8 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 1ujlA8 PRO 8 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1ujlA8 PRO 8 HG2 0.06 0.01 0.17 -0.04 2.03 2.22 1ujlA8 PRO 8 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1ujlA8 PRO 8 HD2 0.06 0.06 0.15 -0.04 3.68 3.91 1ujlA8 PRO 8 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1ujlA8 HIS 9 H -0.09 0.28 0.13 -0.55 8.41 8.19 1ujlA8 HIS 9 HA 0.00 0.18 0.87 -0.75 4.63 4.93 1ujlA8 HIS 9 HB2 0.00 0.01 0.21 -0.04 3.26 3.44 1ujlA8 HIS 9 HB3 0.00 -0.02 0.06 -0.04 3.20 3.20 1ujlA8 HIS 9 HD2 0.00 0.10 -0.96 -0.04 6.97 6.07 1ujlA8 HIS 9 HE1 0.00 0.04 0.06 -0.04 7.75 7.80 1ujlA8 MET 10 H 0.07 0.29 -0.16 -0.55 8.47 8.13 1ujlA8 MET 10 HA 0.04 0.20 0.87 -0.75 4.52 4.87 1ujlA8 MET 10 HB2 0.02 0.02 0.21 -0.04 2.15 2.36 1ujlA8 MET 10 HB3 0.02 0.03 0.02 -0.04 2.03 2.06 1ujlA8 MET 10 HG2 0.04 -0.08 -0.18 -0.04 2.63 2.36 1ujlA8 MET 10 HG3 0.03 0.04 0.01 -0.04 2.56 2.60 1ujlA8 MET 10 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1ujlA8 ASP 11 H 0.04 0.23 -0.45 -0.55 8.40 7.68 1ujlA8 ASP 11 HA 0.02 0.19 0.68 -0.75 4.63 4.76 1ujlA8 ASP 11 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1ujlA8 ASP 11 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 1ujlA8 SER 12 H 0.02 0.21 -0.02 -0.55 8.46 8.12 1ujlA8 SER 12 HA 0.01 0.08 0.87 -0.75 4.49 4.70 1ujlA8 SER 12 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 1ujlA8 SER 12 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1ujlA8 ARG 13 H 0.02 0.04 0.21 -0.55 8.46 8.18 1ujlA8 ARG 13 HA 0.03 0.24 0.88 -0.75 4.34 4.74 1ujlA8 ARG 13 HB2 0.02 0.05 -0.06 -0.04 1.90 1.87 1ujlA8 ARG 13 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 1ujlA8 ARG 13 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 1ujlA8 ARG 13 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1ujlA8 ARG 13 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1ujlA8 ARG 13 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1ujlA8 ILE 14 H 0.04 -0.05 0.16 -0.55 8.25 7.85 1ujlA8 ILE 14 HA 0.19 0.04 0.54 -0.75 4.18 4.21 1ujlA8 ILE 14 HB 0.07 0.04 0.13 -0.04 1.89 2.10 1ujlA8 ILE 14 HG12 0.05 0.08 0.03 -0.04 1.49 1.61 1ujlA8 ILE 14 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.13 1ujlA8 ILE 14 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 1ujlA8 ILE 14 HD13 0.36 0.01 0.12 -0.04 0.88 1.33 1ujlA8 GLY 15 H 0.19 -0.01 0.23 -0.55 8.43 8.30 1ujlA8 GLY 15 HA2 -0.35 0.01 0.29 -0.51 4.01 3.45 1ujlA8 GLY 15 HA3 -0.09 0.37 0.84 -0.51 4.01 4.62 1ujlA8 TRP 16 H 0.46 0.04 0.17 -0.55 7.97 8.10 1ujlA8 TRP 16 HA 0.04 0.17 0.36 -0.75 4.62 4.44 1ujlA8 TRP 16 HB2 0.03 0.05 0.05 -0.04 3.23 3.32 1ujlA8 TRP 16 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 1ujlA8 TRP 16 HD1 0.02 -0.08 0.21 -0.04 7.22 7.32 1ujlA8 TRP 16 HE1 0.02 0.05 0.07 -0.04 10.20 10.30 1ujlA8 TRP 16 HE3 0.02 0.01 -0.10 -0.04 7.59 7.47 1ujlA8 TRP 16 HZ2 0.02 0.04 0.02 -0.04 7.44 7.47 1ujlA8 TRP 16 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.12 1ujlA8 TRP 16 HH2 0.01 0.04 0.01 -0.04 7.19 7.20 1ujlA8 LEU 17 H -1.07 0.07 -0.17 -0.55 8.37 6.65 1ujlA8 LEU 17 HA -0.35 0.09 0.47 -0.75 4.35 3.81 1ujlA8 LEU 17 HB2 -0.55 -0.00 0.01 -0.04 1.64 1.05 1ujlA8 LEU 17 HB3 -0.53 0.07 0.07 -0.04 1.64 1.20 1ujlA8 LEU 17 HG -3.02 -0.07 0.04 -0.04 1.64 -1.45 1ujlA8 LEU 17 HD13 -0.96 0.00 0.03 -0.04 0.93 -0.04 1ujlA8 LEU 17 HD23 -0.54 0.03 0.03 -0.04 0.89 0.37 1ujlA8 HIS 18 H 0.12 0.17 -0.70 -0.55 8.41 7.45 1ujlA8 HIS 18 HA -0.08 0.10 0.61 -0.75 4.63 4.51 1ujlA8 HIS 18 HB2 -0.05 0.16 0.17 -0.04 3.26 3.50 1ujlA8 HIS 18 HB3 -0.04 0.02 0.18 -0.04 3.20 3.32 1ujlA8 HIS 18 HD2 -0.04 0.05 0.00 -0.04 6.97 6.93 1ujlA8 HIS 18 HE1 -0.20 -0.00 -0.04 -0.04 7.75 7.46 1ujlA8 ASN 19 H 0.02 0.11 -0.60 -0.55 8.53 7.52 1ujlA8 ASN 19 HA 0.05 0.22 0.90 -0.75 4.76 5.18 1ujlA8 ASN 19 HB2 0.10 0.05 -0.00 -0.04 2.88 2.99 1ujlA8 ASN 19 HB3 0.09 -0.01 0.05 -0.04 2.79 2.87 1ujlA8 ASN 19 HD21 0.09 -0.04 -0.08 -0.04 7.03 6.97 1ujlA8 ASN 19 HD22 0.06 0.01 -0.04 -0.04 7.74 7.72 1ujlA8 LEU 20 H 0.05 0.43 0.23 -0.55 8.37 8.53 1ujlA8 LEU 20 HA 0.04 0.09 0.48 -0.75 4.35 4.21 1ujlA8 LEU 20 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 1ujlA8 LEU 20 HB3 0.09 0.04 0.14 -0.04 1.64 1.86 1ujlA8 LEU 20 HG -0.03 -0.09 0.24 -0.04 1.64 1.72 1ujlA8 LEU 20 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 1ujlA8 LEU 20 HD23 0.13 0.02 -0.04 -0.04 0.89 0.95 1ujlA8 GLY 21 H -0.04 0.19 -0.21 -0.55 8.43 7.83 1ujlA8 GLY 21 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 1ujlA8 GLY 21 HA3 -0.05 0.08 0.26 -0.51 4.01 3.78 1ujlA8 ASP 22 H 0.01 0.19 -0.80 -0.55 8.40 7.24 1ujlA8 ASP 22 HA 0.01 0.21 0.72 -0.75 4.63 4.82 1ujlA8 ASP 22 HB2 0.02 0.13 0.08 -0.04 2.71 2.89 1ujlA8 ASP 22 HB3 0.02 0.01 -0.05 -0.04 2.70 2.63 1ujlA8 GLN 23 H 0.02 0.30 0.06 -0.55 8.47 8.30 1ujlA8 GLN 23 HA 0.02 0.05 0.37 -0.75 4.36 4.04 1ujlA8 GLN 23 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1ujlA8 GLN 23 HB3 0.03 0.00 0.13 -0.04 2.02 2.13 1ujlA8 GLN 23 HG2 0.02 0.08 0.25 -0.04 2.40 2.71 1ujlA8 GLN 23 HG3 0.02 0.07 -0.25 -0.04 2.39 2.18 1ujlA8 GLN 23 HE21 0.03 0.03 -0.02 -0.04 6.97 6.96 1ujlA8 GLN 23 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1ujlA8 ILE 24 H 0.01 0.31 -0.38 -0.55 8.25 7.64 1ujlA8 ILE 24 HA 0.01 0.03 0.41 -0.75 4.18 3.88 1ujlA8 ILE 24 HB 0.00 -0.02 -0.02 -0.04 1.89 1.82 1ujlA8 ILE 24 HG12 0.01 0.22 0.05 -0.04 1.49 1.73 1ujlA8 ILE 24 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 1ujlA8 ILE 24 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1ujlA8 ILE 24 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1ujlA8 GLY 25 H 0.01 0.20 -0.25 -0.55 8.43 7.85 1ujlA8 GLY 25 HA2 0.01 0.10 0.25 -0.51 4.01 3.87 1ujlA8 GLY 25 HA3 0.01 0.01 0.53 -0.51 4.01 4.05 1ujlA8 LYS 26 H 0.01 0.17 0.01 -0.55 8.42 8.06 1ujlA8 LYS 26 HA 0.02 0.18 0.90 -0.75 4.32 4.67 1ujlA8 LYS 26 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 1ujlA8 LYS 26 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1ujlA8 LYS 26 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 1ujlA8 LYS 26 HG3 0.00 -0.09 0.03 -0.04 1.46 1.37 1ujlA8 LYS 26 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1ujlA8 LYS 26 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1ujlA8 LYS 26 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ujlA8 LYS 26 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1ujlA8 PRO 27 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1ujlA8 PRO 27 HB2 0.18 -0.00 0.02 -0.04 2.28 2.43 1ujlA8 PRO 27 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1ujlA8 PRO 27 HG2 0.17 -0.24 0.14 -0.04 2.03 2.06 1ujlA8 PRO 27 HG3 0.07 0.11 0.06 -0.04 2.03 2.23 1ujlA8 PRO 27 HD2 0.04 0.04 0.34 -0.04 3.68 4.06 1ujlA8 PRO 27 HD3 0.03 0.50 0.07 -0.04 3.65 4.21 1ujlA8 TYR 28 H 0.27 -0.02 0.01 -0.55 8.29 8.01 1ujlA8 TYR 28 HA -0.02 0.20 0.28 -0.75 4.56 4.27 1ujlA8 TYR 28 HB2 -0.03 0.19 0.09 -0.04 3.06 3.27 1ujlA8 TYR 28 HB3 -0.03 0.16 -0.22 -0.04 2.98 2.85 1ujlA8 TYR 28 HD2 -0.04 0.05 -0.02 -0.04 7.15 7.10 1ujlA8 TYR 28 HE2 -0.05 0.05 -0.00 -0.04 6.85 6.80 1ujlA8 ASN 29 H -0.00 0.01 -0.04 -0.55 8.53 7.96 1ujlA8 ASN 29 HA -0.13 -0.02 0.29 -0.75 4.76 4.15 1ujlA8 ASN 29 HB2 -0.04 -0.04 0.00 -0.04 2.88 2.76 1ujlA8 ASN 29 HB3 -0.08 0.17 -0.08 -0.04 2.79 2.76 1ujlA8 ASN 29 HD21 -0.07 0.31 0.07 -0.04 7.03 7.29 1ujlA8 ASN 29 HD22 -0.06 -0.16 0.05 -0.04 7.74 7.53 1ujlA8 SER 30 H -0.54 -0.04 -0.21 -0.55 8.46 7.13 1ujlA8 SER 30 HA -0.57 -0.07 0.32 -0.75 4.49 3.41 1ujlA8 SER 30 HB2 -0.18 -0.05 -0.11 -0.04 3.95 3.56 1ujlA8 SER 30 HB3 -0.17 0.14 0.15 -0.04 3.93 4.01 1ujlA8 SER 31 H -1.13 0.01 -0.03 -0.55 8.46 6.76 1ujlA8 SER 31 HA 0.08 -0.04 0.40 -0.75 4.49 4.17 1ujlA8 SER 31 HB2 -0.09 -0.05 -0.34 -0.04 3.95 3.43 1ujlA8 SER 31 HB3 -0.06 -0.10 0.31 -0.04 3.93 4.04 1ujlA8 GLY 32 H -0.11 0.52 0.44 -0.55 8.43 8.74 1ujlA8 GLY 32 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 1ujlA8 GLY 32 HA3 -0.02 -0.06 0.37 -0.51 4.01 3.80 1ujlA8 LEU 33 H -0.05 -0.03 0.24 -0.55 8.37 7.98 1ujlA8 LEU 33 HA -0.03 0.03 0.41 -0.75 4.35 4.00 1ujlA8 LEU 33 HB2 -0.04 -0.03 0.19 -0.04 1.64 1.73 1ujlA8 LEU 33 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1ujlA8 LEU 33 HG -0.02 0.02 0.12 -0.04 1.64 1.72 1ujlA8 LEU 33 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1ujlA8 LEU 33 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1ujlA8 GLY 34 H -0.03 0.14 0.17 -0.55 8.43 8.17 1ujlA8 GLY 34 HA2 -0.04 0.09 0.66 -0.51 4.01 4.21 1ujlA8 GLY 34 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 1ujlA8 GLY 35 H -0.03 0.20 0.01 -0.55 8.43 8.06 1ujlA8 GLY 35 HA2 -0.01 0.21 0.81 -0.51 4.01 4.51 1ujlA8 GLY 35 HA3 -0.02 0.02 0.38 -0.51 4.01 3.87 1ujlA8 PRO 36 HA -0.01 0.10 0.37 -0.51 4.44 4.39 1ujlA8 PRO 36 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1ujlA8 PRO 36 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 1ujlA8 PRO 36 HG2 -0.01 0.09 0.04 -0.04 2.03 2.12 1ujlA8 PRO 36 HG3 -0.01 0.08 0.05 -0.04 2.03 2.10 1ujlA8 PRO 36 HD2 -0.01 0.14 0.09 -0.04 3.68 3.86 1ujlA8 PRO 36 HD3 -0.01 0.11 -0.15 -0.04 3.65 3.56 1ujlA8 SER 37 H 0.01 0.14 -0.19 -0.55 8.46 7.87 1ujlA8 SER 37 HA 0.02 0.11 0.34 -0.75 4.49 4.21 1ujlA8 SER 37 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1ujlA8 SER 37 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1ujlA8 ILE 38 H 0.03 0.11 -0.27 -0.55 8.25 7.56 1ujlA8 ILE 38 HA 0.17 0.09 0.44 -0.75 4.18 4.13 1ujlA8 ILE 38 HB -0.02 0.09 0.17 -0.04 1.89 2.08 1ujlA8 ILE 38 HG12 0.05 0.04 0.02 -0.04 1.49 1.56 1ujlA8 ILE 38 HG13 0.06 -0.04 0.00 -0.04 1.21 1.20 1ujlA8 ILE 38 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 1ujlA8 ILE 38 HD13 0.00 0.00 0.07 -0.04 0.88 0.91 1ujlA8 LYS 39 H -0.00 0.48 0.03 -0.55 8.42 8.37 1ujlA8 LYS 39 HA -0.03 0.01 0.33 -0.75 4.32 3.87 1ujlA8 LYS 39 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1ujlA8 LYS 39 HB3 0.00 0.06 -0.04 -0.04 1.79 1.78 1ujlA8 LYS 39 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 1ujlA8 LYS 39 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 1ujlA8 LYS 39 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 1ujlA8 LYS 39 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1ujlA8 LYS 39 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.87 1ujlA8 LYS 39 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1ujlA8 ASP 40 H 0.05 0.30 -0.76 -0.55 8.40 7.44 1ujlA8 ASP 40 HA 0.04 0.09 0.66 -0.75 4.63 4.67 1ujlA8 ASP 40 HB2 0.02 0.05 0.05 -0.04 2.71 2.80 1ujlA8 ASP 40 HB3 0.03 0.07 0.02 -0.04 2.70 2.77 1ujlA8 LYS 41 H 0.13 0.32 -0.01 -0.55 8.42 8.32 1ujlA8 LYS 41 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1ujlA8 LYS 41 HB2 0.07 0.02 0.16 -0.04 1.87 2.08 1ujlA8 LYS 41 HB3 0.23 0.01 0.16 -0.04 1.79 2.16 1ujlA8 LYS 41 HG2 -0.20 -0.05 -0.02 -0.04 1.46 1.15 1ujlA8 LYS 41 HG3 -0.14 0.03 0.15 -0.04 1.46 1.46 1ujlA8 LYS 41 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.60 1ujlA8 LYS 41 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 1ujlA8 LYS 41 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1ujlA8 LYS 41 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ujlA8 TYR 42 H 0.31 0.27 -0.54 -0.55 8.29 7.77 1ujlA8 TYR 42 HA -0.00 0.18 0.67 -0.75 4.56 4.65 1ujlA8 TYR 42 HB2 -0.01 0.05 -0.00 -0.04 3.06 3.06 1ujlA8 TYR 42 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.92 1ujlA8 TYR 42 HD2 -0.01 0.18 -0.06 -0.04 7.15 7.22 1ujlA8 TYR 42 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.71