============================================================================= 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 -29.791 21.725 5.760 -99.200 -91.000 TRP 16 1.040 -19.858 8.868 -0.192 -99.200 -91.000 TRP6 16 1.020 -17.617 8.569 0.482 -99.200 -91.000 HIS 18 0.900 -23.731 4.760 4.553 -99.200 -91.000 TYR 28 0.840 -6.197 -3.510 0.013 -99.200 -91.000 TYR 42 0.840 -7.981 0.490 12.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA12 ALA 1 HA 0.01 0.16 0.21 -0.75 4.34 3.97 1ujlA12 ALA 1 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.27 1ujlA12 ILE 2 H 0.03 0.09 0.08 -0.55 8.25 7.91 1ujlA12 ILE 2 HA 0.09 0.27 0.90 -0.75 4.18 4.68 1ujlA12 ILE 2 HB 0.04 -0.11 0.12 -0.04 1.89 1.90 1ujlA12 ILE 2 HG12 0.04 0.04 -0.06 -0.04 1.49 1.47 1ujlA12 ILE 2 HG13 0.05 -0.04 -0.01 -0.04 1.21 1.16 1ujlA12 ILE 2 HG23 0.04 0.00 0.13 -0.04 0.93 1.06 1ujlA12 ILE 2 HD13 0.06 0.07 -0.15 -0.04 0.88 0.83 1ujlA12 GLY 3 H 0.05 0.16 -0.25 -0.55 8.43 7.84 1ujlA12 GLY 3 HA2 0.05 0.06 0.29 -0.51 4.01 3.91 1ujlA12 GLY 3 HA3 0.04 0.23 0.85 -0.51 4.01 4.62 1ujlA12 ASN 4 H 0.03 -0.07 -0.07 -0.55 8.53 7.88 1ujlA12 ASN 4 HA 0.02 0.19 0.57 -0.75 4.76 4.78 1ujlA12 ASN 4 HB2 0.02 -0.04 -0.16 -0.04 2.88 2.66 1ujlA12 ASN 4 HB3 0.02 -0.02 -0.08 -0.04 2.79 2.67 1ujlA12 ASN 4 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.88 1ujlA12 ASN 4 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1ujlA12 MET 5 H 0.02 0.01 0.08 -0.55 8.47 8.04 1ujlA12 MET 5 HA 0.01 -0.01 0.40 -0.75 4.52 4.17 1ujlA12 MET 5 HB2 0.03 -0.08 0.18 -0.04 2.15 2.24 1ujlA12 MET 5 HB3 -0.01 0.13 0.18 -0.04 2.03 2.30 1ujlA12 MET 5 HG2 0.07 -0.05 0.06 -0.04 2.63 2.67 1ujlA12 MET 5 HG3 0.11 0.07 0.02 -0.04 2.56 2.72 1ujlA12 MET 5 HE3 0.12 -0.01 0.00 -0.04 2.10 2.17 1ujlA12 GLU 6 H -0.01 0.08 0.37 -0.55 8.60 8.50 1ujlA12 GLU 6 HA -0.02 0.12 0.58 -0.75 4.29 4.21 1ujlA12 GLU 6 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.18 1ujlA12 GLU 6 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1ujlA12 GLU 6 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1ujlA12 GLU 6 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 1ujlA12 GLN 7 H -0.05 -0.10 -0.05 -0.55 8.47 7.72 1ujlA12 GLN 7 HA -0.07 0.08 0.46 -0.75 4.36 4.07 1ujlA12 GLN 7 HB2 -0.03 -0.10 0.09 -0.04 2.15 2.07 1ujlA12 GLN 7 HB3 -0.17 0.09 -0.08 -0.04 2.02 1.82 1ujlA12 GLN 7 HG2 0.04 -0.01 0.01 -0.04 2.40 2.40 1ujlA12 GLN 7 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1ujlA12 GLN 7 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1ujlA12 GLN 7 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 1ujlA12 PRO 8 HA -0.13 0.11 0.28 -0.51 4.44 4.18 1ujlA12 PRO 8 HB2 -0.02 -0.13 0.18 -0.04 2.28 2.27 1ujlA12 PRO 8 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 1ujlA12 PRO 8 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1ujlA12 PRO 8 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1ujlA12 PRO 8 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 1ujlA12 PRO 8 HD3 -0.06 0.17 0.18 -0.04 3.65 3.90 1ujlA12 HIS 9 H -0.01 0.11 0.12 -0.55 8.41 8.09 1ujlA12 HIS 9 HA 0.00 -0.04 0.34 -0.75 4.63 4.17 1ujlA12 HIS 9 HB2 0.00 -0.01 0.17 -0.04 3.26 3.39 1ujlA12 HIS 9 HB3 0.00 -0.04 -0.04 -0.04 3.20 3.09 1ujlA12 HIS 9 HD2 0.00 -0.08 -0.24 -0.04 6.97 6.61 1ujlA12 HIS 9 HE1 0.01 -0.09 -0.06 -0.04 7.75 7.56 1ujlA12 MET 10 H -0.06 -0.01 -0.46 -0.55 8.47 7.40 1ujlA12 MET 10 HA 0.06 0.13 0.64 -0.75 4.52 4.60 1ujlA12 MET 10 HB2 -0.10 0.22 -0.06 -0.04 2.15 2.17 1ujlA12 MET 10 HB3 -0.00 -0.07 0.13 -0.04 2.03 2.05 1ujlA12 MET 10 HG2 0.07 0.16 -0.45 -0.04 2.63 2.37 1ujlA12 MET 10 HG3 -0.07 -0.01 -0.07 -0.04 2.56 2.37 1ujlA12 MET 10 HE3 0.17 0.07 0.08 -0.04 2.10 2.38 1ujlA12 ASP 11 H 0.02 -0.01 -0.10 -0.55 8.40 7.77 1ujlA12 ASP 11 HA 0.01 0.30 0.70 -0.75 4.63 4.89 1ujlA12 ASP 11 HB2 0.01 -0.07 0.19 -0.04 2.71 2.80 1ujlA12 ASP 11 HB3 0.00 -0.09 0.08 -0.04 2.70 2.65 1ujlA12 SER 12 H 0.02 0.05 0.09 -0.55 8.46 8.07 1ujlA12 SER 12 HA 0.02 0.02 0.29 -0.75 4.49 4.07 1ujlA12 SER 12 HB2 0.03 -0.05 -0.31 -0.04 3.95 3.57 1ujlA12 SER 12 HB3 0.03 0.20 0.12 -0.04 3.93 4.25 1ujlA12 ARG 13 H 0.02 -0.02 -0.08 -0.55 8.46 7.82 1ujlA12 ARG 13 HA 0.02 0.02 0.26 -0.75 4.34 3.89 1ujlA12 ARG 13 HB2 0.02 -0.09 -0.36 -0.04 1.90 1.43 1ujlA12 ARG 13 HB3 0.04 0.09 0.24 -0.04 1.80 2.13 1ujlA12 ARG 13 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1ujlA12 ARG 13 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1ujlA12 ARG 13 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1ujlA12 ARG 13 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1ujlA12 ILE 14 H 0.03 -0.10 -0.34 -0.55 8.25 7.29 1ujlA12 ILE 14 HA 0.18 0.08 0.50 -0.75 4.18 4.19 1ujlA12 ILE 14 HB 0.07 0.40 0.11 -0.04 1.89 2.44 1ujlA12 ILE 14 HG12 -0.04 -0.08 -0.01 -0.04 1.49 1.32 1ujlA12 ILE 14 HG13 0.27 -0.20 0.18 -0.04 1.21 1.42 1ujlA12 ILE 14 HG23 -0.04 -0.03 -0.02 -0.04 0.93 0.80 1ujlA12 ILE 14 HD13 0.09 0.05 0.09 -0.04 0.88 1.07 1ujlA12 GLY 15 H 0.16 0.03 0.23 -0.55 8.43 8.30 1ujlA12 GLY 15 HA2 -0.37 0.03 0.30 -0.51 4.01 3.46 1ujlA12 GLY 15 HA3 -0.11 0.32 0.85 -0.51 4.01 4.56 1ujlA12 TRP 16 H 0.40 0.08 0.19 -0.55 7.97 8.09 1ujlA12 TRP 16 HA 0.03 0.14 0.36 -0.75 4.62 4.40 1ujlA12 TRP 16 HB2 0.02 0.03 0.05 -0.04 3.23 3.29 1ujlA12 TRP 16 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 1ujlA12 TRP 16 HD1 0.01 -0.04 0.20 -0.04 7.22 7.35 1ujlA12 TRP 16 HE1 0.02 0.14 0.08 -0.04 10.20 10.40 1ujlA12 TRP 16 HE3 0.01 -0.02 -0.12 -0.04 7.59 7.42 1ujlA12 TRP 16 HZ2 0.02 0.06 0.01 -0.04 7.44 7.49 1ujlA12 TRP 16 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1ujlA12 TRP 16 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 1ujlA12 LEU 17 H -0.92 0.10 -0.24 -0.55 8.37 6.77 1ujlA12 LEU 17 HA -0.29 0.09 0.48 -0.75 4.35 3.88 1ujlA12 LEU 17 HB2 -0.53 0.01 0.02 -0.04 1.64 1.09 1ujlA12 LEU 17 HB3 -0.49 0.06 0.04 -0.04 1.64 1.22 1ujlA12 LEU 17 HG -2.56 -0.07 0.01 -0.04 1.64 -1.03 1ujlA12 LEU 17 HD13 -0.99 0.02 0.01 -0.04 0.93 -0.07 1ujlA12 LEU 17 HD23 -0.39 0.02 0.01 -0.04 0.89 0.48 1ujlA12 HIS 18 H 0.12 0.21 -0.57 -0.55 8.41 7.63 1ujlA12 HIS 18 HA -0.10 0.12 0.63 -0.75 4.63 4.52 1ujlA12 HIS 18 HB2 -0.07 0.14 0.19 -0.04 3.26 3.47 1ujlA12 HIS 18 HB3 -0.06 0.00 0.20 -0.04 3.20 3.30 1ujlA12 HIS 18 HD2 -0.07 0.02 0.01 -0.04 6.97 6.89 1ujlA12 HIS 18 HE1 -0.22 0.03 -0.04 -0.04 7.75 7.48 1ujlA12 ASN 19 H 0.01 0.09 -0.65 -0.55 8.53 7.43 1ujlA12 ASN 19 HA 0.03 0.20 0.89 -0.75 4.76 5.13 1ujlA12 ASN 19 HB2 0.07 0.08 -0.13 -0.04 2.88 2.86 1ujlA12 ASN 19 HB3 0.10 0.08 0.14 -0.04 2.79 3.07 1ujlA12 ASN 19 HD21 0.08 -0.00 -0.04 -0.04 7.03 7.03 1ujlA12 ASN 19 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.70 1ujlA12 LEU 20 H 0.04 0.48 0.21 -0.55 8.37 8.56 1ujlA12 LEU 20 HA 0.03 0.05 0.44 -0.75 4.35 4.11 1ujlA12 LEU 20 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 1ujlA12 LEU 20 HB3 0.09 0.04 0.14 -0.04 1.64 1.86 1ujlA12 LEU 20 HG -0.01 -0.03 0.22 -0.04 1.64 1.78 1ujlA12 LEU 20 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1ujlA12 LEU 20 HD23 0.18 -0.03 -0.06 -0.04 0.89 0.94 1ujlA12 GLY 21 H -0.04 0.08 -0.48 -0.55 8.43 7.45 1ujlA12 GLY 21 HA2 -0.06 0.07 0.36 -0.51 4.01 3.87 1ujlA12 GLY 21 HA3 -0.07 0.08 0.24 -0.51 4.01 3.75 1ujlA12 ASP 22 H -0.02 0.14 -0.20 -0.55 8.40 7.78 1ujlA12 ASP 22 HA -0.02 0.16 0.59 -0.75 4.63 4.61 1ujlA12 ASP 22 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 1ujlA12 ASP 22 HB3 -0.00 0.03 -0.06 -0.04 2.70 2.63 1ujlA12 GLN 23 H 0.00 0.28 -0.12 -0.55 8.47 8.09 1ujlA12 GLN 23 HA 0.01 0.05 0.32 -0.75 4.36 3.98 1ujlA12 GLN 23 HB2 0.02 0.05 0.05 -0.04 2.15 2.22 1ujlA12 GLN 23 HB3 0.02 -0.12 0.10 -0.04 2.02 1.97 1ujlA12 GLN 23 HG2 0.03 -0.08 -0.09 -0.04 2.40 2.22 1ujlA12 GLN 23 HG3 0.02 0.05 -0.26 -0.04 2.39 2.15 1ujlA12 GLN 23 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 1ujlA12 GLN 23 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.64 1ujlA12 ILE 24 H -0.00 0.40 -0.42 -0.55 8.25 7.67 1ujlA12 ILE 24 HA -0.01 -0.05 0.33 -0.75 4.18 3.69 1ujlA12 ILE 24 HB -0.00 0.15 -0.23 -0.04 1.89 1.77 1ujlA12 ILE 24 HG12 -0.03 -0.12 0.06 -0.04 1.49 1.36 1ujlA12 ILE 24 HG13 -0.02 0.23 -0.02 -0.04 1.21 1.35 1ujlA12 ILE 24 HG23 -0.00 -0.03 0.04 -0.04 0.93 0.89 1ujlA12 ILE 24 HD13 -0.02 -0.03 0.04 -0.04 0.88 0.83 1ujlA12 GLY 25 H 0.01 0.05 -0.06 -0.55 8.43 7.88 1ujlA12 GLY 25 HA2 0.02 0.24 0.58 -0.51 4.01 4.34 1ujlA12 GLY 25 HA3 0.02 -0.05 0.24 -0.51 4.01 3.71 1ujlA12 LYS 26 H 0.02 -0.02 -0.22 -0.55 8.42 7.64 1ujlA12 LYS 26 HA 0.06 0.19 0.60 -0.75 4.32 4.42 1ujlA12 LYS 26 HB2 0.01 -0.03 0.01 -0.04 1.87 1.83 1ujlA12 LYS 26 HB3 -0.00 -0.06 -0.21 -0.04 1.79 1.47 1ujlA12 LYS 26 HG2 0.24 -0.07 -0.02 -0.04 1.46 1.56 1ujlA12 LYS 26 HG3 0.11 0.06 0.06 -0.04 1.46 1.65 1ujlA12 LYS 26 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.54 1ujlA12 LYS 26 HD3 0.11 0.01 0.02 -0.04 1.68 1.78 1ujlA12 LYS 26 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1ujlA12 LYS 26 HE3 0.04 0.01 -0.03 -0.04 2.99 2.98 1ujlA12 PRO 27 HA 0.06 0.13 0.32 -0.51 4.44 4.44 1ujlA12 PRO 27 HB2 0.05 0.00 -0.04 -0.04 2.28 2.26 1ujlA12 PRO 27 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1ujlA12 PRO 27 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1ujlA12 PRO 27 HG3 0.04 0.08 0.08 -0.04 2.03 2.20 1ujlA12 PRO 27 HD2 0.19 0.06 0.16 -0.04 3.68 4.05 1ujlA12 PRO 27 HD3 0.08 0.19 0.24 -0.04 3.65 4.12 1ujlA12 TYR 28 H 0.30 0.01 -0.76 -0.55 8.29 7.29 1ujlA12 TYR 28 HA -0.01 0.15 0.48 -0.75 4.56 4.43 1ujlA12 TYR 28 HB2 -0.01 0.01 -0.08 -0.04 3.06 2.94 1ujlA12 TYR 28 HB3 -0.01 0.10 -0.32 -0.04 2.98 2.71 1ujlA12 TYR 28 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 1ujlA12 TYR 28 HE2 -0.01 0.02 0.03 -0.04 6.85 6.85 1ujlA12 ASN 29 H -0.02 0.24 -0.07 -0.55 8.53 8.14 1ujlA12 ASN 29 HA -0.15 -0.04 0.35 -0.75 4.76 4.16 1ujlA12 ASN 29 HB2 -0.08 0.05 0.13 -0.04 2.88 2.93 1ujlA12 ASN 29 HB3 -0.05 0.03 0.11 -0.04 2.79 2.84 1ujlA12 ASN 29 HD21 -0.07 0.07 0.16 -0.04 7.03 7.15 1ujlA12 ASN 29 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1ujlA12 SER 30 H -0.52 0.29 0.42 -0.55 8.46 8.11 1ujlA12 SER 30 HA -0.43 -0.08 0.41 -0.75 4.49 3.64 1ujlA12 SER 30 HB2 -0.19 -0.09 -0.19 -0.04 3.95 3.44 1ujlA12 SER 30 HB3 -0.17 0.11 0.09 -0.04 3.93 3.92 1ujlA12 SER 31 H -0.25 0.05 0.04 -0.55 8.46 7.75 1ujlA12 SER 31 HA 0.06 0.01 0.26 -0.75 4.49 4.06 1ujlA12 SER 31 HB2 0.34 -0.00 0.11 -0.04 3.95 4.36 1ujlA12 SER 31 HB3 0.09 0.01 0.01 -0.04 3.93 3.99 1ujlA12 GLY 32 H 0.01 0.09 0.03 -0.55 8.43 8.01 1ujlA12 GLY 32 HA2 -0.02 0.11 0.60 -0.51 4.01 4.19 1ujlA12 GLY 32 HA3 -0.04 0.10 0.33 -0.51 4.01 3.89 1ujlA12 LEU 33 H 0.02 0.08 -0.00 -0.55 8.37 7.92 1ujlA12 LEU 33 HA 0.01 0.09 0.50 -0.75 4.35 4.20 1ujlA12 LEU 33 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 1ujlA12 LEU 33 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1ujlA12 LEU 33 HG 0.02 0.21 -0.27 -0.04 1.64 1.56 1ujlA12 LEU 33 HD13 0.01 0.00 0.09 -0.04 0.93 1.00 1ujlA12 LEU 33 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1ujlA12 GLY 34 H 0.01 0.09 0.15 -0.55 8.43 8.13 1ujlA12 GLY 34 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1ujlA12 GLY 34 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1ujlA12 GLY 35 H 0.02 0.14 0.10 -0.55 8.43 8.15 1ujlA12 GLY 35 HA2 0.02 0.12 0.54 -0.51 4.01 4.18 1ujlA12 GLY 35 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1ujlA12 PRO 36 HA 0.01 0.09 0.36 -0.51 4.44 4.40 1ujlA12 PRO 36 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 1ujlA12 PRO 36 HB3 0.00 0.08 0.07 -0.04 2.02 2.14 1ujlA12 PRO 36 HG2 0.01 0.08 0.07 -0.04 2.03 2.14 1ujlA12 PRO 36 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1ujlA12 PRO 36 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1ujlA12 PRO 36 HD3 0.01 0.15 0.10 -0.04 3.65 3.86 1ujlA12 SER 37 H 0.01 0.10 -0.30 -0.55 8.46 7.72 1ujlA12 SER 37 HA -0.01 0.10 0.36 -0.75 4.49 4.19 1ujlA12 SER 37 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 1ujlA12 SER 37 HB3 0.01 0.07 -0.07 -0.04 3.93 3.89 1ujlA12 ILE 38 H 0.05 0.17 -0.24 -0.55 8.25 7.68 1ujlA12 ILE 38 HA 0.16 0.08 0.47 -0.75 4.18 4.15 1ujlA12 ILE 38 HB 0.10 0.07 0.17 -0.04 1.89 2.18 1ujlA12 ILE 38 HG12 0.12 0.02 -0.01 -0.04 1.49 1.58 1ujlA12 ILE 38 HG13 0.09 -0.14 -0.01 -0.04 1.21 1.11 1ujlA12 ILE 38 HG23 0.24 0.01 -0.09 -0.04 0.93 1.05 1ujlA12 ILE 38 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.87 1ujlA12 LYS 39 H 0.07 0.41 0.06 -0.55 8.42 8.40 1ujlA12 LYS 39 HA 0.10 0.09 0.32 -0.75 4.32 4.07 1ujlA12 LYS 39 HB2 0.04 -0.06 0.07 -0.04 1.87 1.87 1ujlA12 LYS 39 HB3 0.02 0.03 -0.03 -0.04 1.79 1.78 1ujlA12 LYS 39 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1ujlA12 LYS 39 HG3 0.03 0.10 0.10 -0.04 1.46 1.65 1ujlA12 LYS 39 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1ujlA12 LYS 39 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 1ujlA12 LYS 39 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1ujlA12 LYS 39 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1ujlA12 ASP 40 H 0.01 0.22 -0.78 -0.55 8.40 7.30 1ujlA12 ASP 40 HA -0.01 0.10 0.66 -0.75 4.63 4.62 1ujlA12 ASP 40 HB2 -0.01 0.17 0.09 -0.04 2.71 2.92 1ujlA12 ASP 40 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 1ujlA12 LYS 41 H -0.10 0.30 -0.09 -0.55 8.42 7.97 1ujlA12 LYS 41 HA -0.28 -0.01 0.52 -0.75 4.32 3.80 1ujlA12 LYS 41 HB2 -0.26 0.09 0.20 -0.04 1.87 1.86 1ujlA12 LYS 41 HB3 -0.81 0.02 0.18 -0.04 1.79 1.14 1ujlA12 LYS 41 HG2 -0.49 -0.08 0.02 -0.04 1.46 0.87 1ujlA12 LYS 41 HG3 -1.03 -0.01 0.08 -0.04 1.46 0.46 1ujlA12 LYS 41 HD2 -0.20 -0.05 0.05 -0.04 1.69 1.45 1ujlA12 LYS 41 HD3 -0.23 0.04 0.10 -0.04 1.68 1.55 1ujlA12 LYS 41 HE2 -0.10 -0.04 -0.00 -0.04 2.99 2.81 1ujlA12 LYS 41 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.83 1ujlA12 TYR 42 H -0.04 0.39 -0.56 -0.55 8.29 7.53 1ujlA12 TYR 42 HA -0.01 0.16 0.51 -0.75 4.56 4.46 1ujlA12 TYR 42 HB2 -0.02 -0.00 -0.04 -0.04 3.06 2.96 1ujlA12 TYR 42 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 1ujlA12 TYR 42 HD2 -0.01 0.07 -0.11 -0.04 7.15 7.06 1ujlA12 TYR 42 HE2 -0.00 -0.08 -0.03 -0.04 6.85 6.70