============================================================================= 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 -30.414 19.145 -9.644 -99.200 -91.000 TRP 16 1.040 -19.921 8.899 -0.165 -99.200 -91.000 TRP6 16 1.020 -17.660 8.625 0.449 -99.200 -91.000 HIS 18 0.900 -23.686 4.674 4.585 -99.200 -91.000 TYR 28 0.840 -14.679 -14.417 -3.536 -99.200 -91.000 TYR 42 0.840 -14.152 -35.652 12.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA14 ALA 1 HA -0.00 -0.12 0.22 -0.75 4.34 3.69 1ujlA14 ALA 1 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1ujlA14 ILE 2 H 0.00 0.06 0.09 -0.55 8.25 7.85 1ujlA14 ILE 2 HA 0.00 0.18 0.71 -0.75 4.18 4.33 1ujlA14 ILE 2 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 1ujlA14 ILE 2 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1ujlA14 ILE 2 HG13 0.00 0.09 -0.11 -0.04 1.21 1.15 1ujlA14 ILE 2 HG23 0.01 -0.04 0.09 -0.04 0.93 0.95 1ujlA14 ILE 2 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 1ujlA14 GLY 3 H 0.01 0.13 0.14 -0.55 8.43 8.16 1ujlA14 GLY 3 HA2 0.01 0.12 0.33 -0.51 4.01 3.96 1ujlA14 GLY 3 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 1ujlA14 ASN 4 H 0.02 -0.11 -0.45 -0.55 8.53 7.45 1ujlA14 ASN 4 HA 0.05 -0.10 0.29 -0.75 4.76 4.25 1ujlA14 ASN 4 HB2 0.02 0.08 -0.30 -0.04 2.88 2.64 1ujlA14 ASN 4 HB3 0.10 0.14 0.37 -0.04 2.79 3.36 1ujlA14 ASN 4 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1ujlA14 ASN 4 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1ujlA14 MET 5 H 0.03 -0.01 0.00 -0.55 8.47 7.94 1ujlA14 MET 5 HA 0.02 0.11 0.25 -0.75 4.52 4.15 1ujlA14 MET 5 HB2 0.01 -0.03 0.08 -0.04 2.15 2.18 1ujlA14 MET 5 HB3 -0.00 0.03 0.06 -0.04 2.03 2.07 1ujlA14 MET 5 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 1ujlA14 MET 5 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 1ujlA14 MET 5 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 1ujlA14 GLU 6 H -0.02 0.08 0.07 -0.55 8.60 8.19 1ujlA14 GLU 6 HA -0.12 0.11 0.43 -0.75 4.29 3.96 1ujlA14 GLU 6 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 1ujlA14 GLU 6 HB3 -0.04 -0.02 0.21 -0.04 1.99 2.10 1ujlA14 GLU 6 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.25 1ujlA14 GLU 6 HG3 -0.10 0.06 -0.11 -0.04 2.34 2.16 1ujlA14 GLN 7 H -0.33 0.47 0.37 -0.55 8.47 8.43 1ujlA14 GLN 7 HA -0.07 0.17 0.82 -0.75 4.36 4.53 1ujlA14 GLN 7 HB2 0.16 0.14 -0.09 -0.04 2.15 2.31 1ujlA14 GLN 7 HB3 0.24 0.01 -0.15 -0.04 2.02 2.09 1ujlA14 GLN 7 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1ujlA14 GLN 7 HG3 0.05 -0.09 -0.15 -0.04 2.39 2.16 1ujlA14 GLN 7 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.90 1ujlA14 GLN 7 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.67 1ujlA14 PRO 8 HA -0.05 0.01 0.41 -0.51 4.44 4.30 1ujlA14 PRO 8 HB2 0.03 -0.01 0.15 -0.04 2.28 2.40 1ujlA14 PRO 8 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ujlA14 PRO 8 HG2 0.05 0.03 0.16 -0.04 2.03 2.23 1ujlA14 PRO 8 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1ujlA14 PRO 8 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1ujlA14 PRO 8 HD3 -0.02 0.16 0.17 -0.04 3.65 3.93 1ujlA14 HIS 9 H -0.06 0.25 0.26 -0.55 8.41 8.32 1ujlA14 HIS 9 HA -0.01 0.21 0.89 -0.75 4.63 4.97 1ujlA14 HIS 9 HB2 -0.00 -0.05 0.22 -0.04 3.26 3.40 1ujlA14 HIS 9 HB3 -0.00 0.02 0.09 -0.04 3.20 3.26 1ujlA14 HIS 9 HD2 -0.00 0.05 -0.96 -0.04 6.97 6.01 1ujlA14 HIS 9 HE1 -0.00 0.23 0.08 -0.04 7.75 8.01 1ujlA14 MET 10 H 0.06 0.28 -0.12 -0.55 8.47 8.14 1ujlA14 MET 10 HA 0.01 0.03 0.26 -0.75 4.52 4.06 1ujlA14 MET 10 HB2 0.03 0.19 -0.01 -0.04 2.15 2.31 1ujlA14 MET 10 HB3 0.00 -0.00 0.14 -0.04 2.03 2.12 1ujlA14 MET 10 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.56 1ujlA14 MET 10 HG3 0.02 0.01 -0.32 -0.04 2.56 2.23 1ujlA14 MET 10 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1ujlA14 ASP 11 H 0.02 -0.10 -0.52 -0.55 8.40 7.25 1ujlA14 ASP 11 HA -0.01 -0.06 0.28 -0.75 4.63 4.09 1ujlA14 ASP 11 HB2 -0.02 -0.10 -0.18 -0.04 2.71 2.36 1ujlA14 ASP 11 HB3 -0.03 0.14 0.17 -0.04 2.70 2.94 1ujlA14 SER 12 H -0.00 -0.06 -0.03 -0.55 8.46 7.83 1ujlA14 SER 12 HA 0.03 0.12 0.36 -0.75 4.49 4.24 1ujlA14 SER 12 HB2 0.02 -0.15 0.16 -0.04 3.95 3.94 1ujlA14 SER 12 HB3 0.03 0.11 0.11 -0.04 3.93 4.13 1ujlA14 ARG 13 H 0.02 0.06 0.10 -0.55 8.46 8.08 1ujlA14 ARG 13 HA 0.02 -0.05 0.42 -0.75 4.34 3.97 1ujlA14 ARG 13 HB2 0.01 -0.05 -0.48 -0.04 1.90 1.34 1ujlA14 ARG 13 HB3 0.03 0.05 0.22 -0.04 1.80 2.06 1ujlA14 ARG 13 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.60 1ujlA14 ARG 13 HG3 0.01 0.05 0.01 -0.04 1.67 1.69 1ujlA14 ARG 13 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 1ujlA14 ARG 13 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1ujlA14 ILE 14 H 0.03 0.04 0.13 -0.55 8.25 7.90 1ujlA14 ILE 14 HA 0.18 0.13 0.55 -0.75 4.18 4.29 1ujlA14 ILE 14 HB 0.08 0.05 0.10 -0.04 1.89 2.08 1ujlA14 ILE 14 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.41 1ujlA14 ILE 14 HG13 0.29 -0.08 0.16 -0.04 1.21 1.54 1ujlA14 ILE 14 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 1ujlA14 ILE 14 HD13 0.10 0.02 0.02 -0.04 0.88 0.99 1ujlA14 GLY 15 H 0.17 -0.01 0.23 -0.55 8.43 8.28 1ujlA14 GLY 15 HA2 -0.36 0.01 0.30 -0.51 4.01 3.45 1ujlA14 GLY 15 HA3 -0.11 0.35 0.86 -0.51 4.01 4.60 1ujlA14 TRP 16 H 0.41 0.05 0.19 -0.55 7.97 8.07 1ujlA14 TRP 16 HA 0.03 0.16 0.37 -0.75 4.62 4.42 1ujlA14 TRP 16 HB2 0.02 0.04 0.05 -0.04 3.23 3.31 1ujlA14 TRP 16 HB3 0.02 0.14 0.14 -0.04 3.23 3.49 1ujlA14 TRP 16 HD1 0.02 -0.06 0.20 -0.04 7.22 7.33 1ujlA14 TRP 16 HE1 0.02 0.05 0.06 -0.04 10.20 10.30 1ujlA14 TRP 16 HE3 0.02 0.00 -0.12 -0.04 7.59 7.45 1ujlA14 TRP 16 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 1ujlA14 TRP 16 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 1ujlA14 TRP 16 HH2 0.01 0.03 0.00 -0.04 7.19 7.20 1ujlA14 LEU 17 H -0.92 0.06 -0.24 -0.55 8.37 6.73 1ujlA14 LEU 17 HA -0.30 0.11 0.50 -0.75 4.35 3.91 1ujlA14 LEU 17 HB2 -0.49 0.00 0.00 -0.04 1.64 1.11 1ujlA14 LEU 17 HB3 -0.48 0.07 0.07 -0.04 1.64 1.25 1ujlA14 LEU 17 HG -2.76 -0.06 0.01 -0.04 1.64 -1.21 1ujlA14 LEU 17 HD13 -1.09 0.01 0.02 -0.04 0.93 -0.17 1ujlA14 LEU 17 HD23 -0.51 0.03 0.02 -0.04 0.89 0.38 1ujlA14 HIS 18 H 0.12 0.21 -0.56 -0.55 8.41 7.63 1ujlA14 HIS 18 HA -0.10 0.12 0.62 -0.75 4.63 4.52 1ujlA14 HIS 18 HB2 -0.07 0.14 0.18 -0.04 3.26 3.48 1ujlA14 HIS 18 HB3 -0.06 0.02 0.20 -0.04 3.20 3.31 1ujlA14 HIS 18 HD2 -0.06 0.04 0.01 -0.04 6.97 6.91 1ujlA14 HIS 18 HE1 -0.21 -0.00 -0.04 -0.04 7.75 7.46 1ujlA14 ASN 19 H 0.01 0.07 -0.63 -0.55 8.53 7.44 1ujlA14 ASN 19 HA 0.03 0.21 0.88 -0.75 4.76 5.13 1ujlA14 ASN 19 HB2 0.07 0.08 -0.14 -0.04 2.88 2.85 1ujlA14 ASN 19 HB3 0.10 0.08 0.13 -0.04 2.79 3.06 1ujlA14 ASN 19 HD21 0.08 0.00 -0.03 -0.04 7.03 7.04 1ujlA14 ASN 19 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.70 1ujlA14 LEU 20 H 0.04 0.45 0.22 -0.55 8.37 8.53 1ujlA14 LEU 20 HA 0.03 0.08 0.48 -0.75 4.35 4.19 1ujlA14 LEU 20 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1ujlA14 LEU 20 HB3 0.09 0.04 0.14 -0.04 1.64 1.88 1ujlA14 LEU 20 HG -0.01 -0.09 0.23 -0.04 1.64 1.73 1ujlA14 LEU 20 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.75 1ujlA14 LEU 20 HD23 0.18 0.03 -0.06 -0.04 0.89 1.00 1ujlA14 GLY 21 H -0.04 0.13 -0.30 -0.55 8.43 7.67 1ujlA14 GLY 21 HA2 -0.05 0.10 0.37 -0.51 4.01 3.92 1ujlA14 GLY 21 HA3 -0.07 0.09 0.24 -0.51 4.01 3.75 1ujlA14 ASP 22 H -0.02 0.19 -0.59 -0.55 8.40 7.43 1ujlA14 ASP 22 HA -0.03 0.19 0.81 -0.75 4.63 4.84 1ujlA14 ASP 22 HB2 -0.01 0.02 0.01 -0.04 2.71 2.68 1ujlA14 ASP 22 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 1ujlA14 GLN 23 H -0.00 0.39 0.11 -0.55 8.47 8.42 1ujlA14 GLN 23 HA -0.01 0.08 0.45 -0.75 4.36 4.13 1ujlA14 GLN 23 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1ujlA14 GLN 23 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1ujlA14 GLN 23 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1ujlA14 GLN 23 HG3 0.01 0.05 0.14 -0.04 2.39 2.54 1ujlA14 GLN 23 HE21 0.05 -0.09 -0.06 -0.04 6.97 6.84 1ujlA14 GLN 23 HE22 0.04 0.00 -0.03 -0.04 7.69 7.67 1ujlA14 ILE 24 H -0.01 0.29 -0.35 -0.55 8.25 7.62 1ujlA14 ILE 24 HA -0.01 -0.04 0.33 -0.75 4.18 3.71 1ujlA14 ILE 24 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1ujlA14 ILE 24 HG12 -0.04 0.17 -0.13 -0.04 1.49 1.45 1ujlA14 ILE 24 HG13 -0.01 -0.08 0.07 -0.04 1.21 1.15 1ujlA14 ILE 24 HG23 -0.04 -0.07 -0.22 -0.04 0.93 0.56 1ujlA14 ILE 24 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1ujlA14 GLY 25 H -0.05 0.16 -0.77 -0.55 8.43 7.23 1ujlA14 GLY 25 HA2 -0.11 -0.06 0.35 -0.51 4.01 3.68 1ujlA14 GLY 25 HA3 -0.12 0.10 0.43 -0.51 4.01 3.90 1ujlA14 LYS 26 H -0.17 0.06 0.12 -0.55 8.42 7.88 1ujlA14 LYS 26 HA -0.12 0.18 0.52 -0.75 4.32 4.14 1ujlA14 LYS 26 HB2 -0.11 -0.04 0.12 -0.04 1.87 1.80 1ujlA14 LYS 26 HB3 -0.09 0.02 -0.08 -0.04 1.79 1.59 1ujlA14 LYS 26 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.37 1ujlA14 LYS 26 HG3 -0.07 0.06 0.01 -0.04 1.46 1.42 1ujlA14 LYS 26 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1ujlA14 LYS 26 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1ujlA14 LYS 26 HE2 -0.05 0.08 -0.00 -0.04 2.99 2.98 1ujlA14 LYS 26 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1ujlA14 PRO 27 HA -0.11 0.11 0.36 -0.51 4.44 4.29 1ujlA14 PRO 27 HB2 0.03 -0.04 0.17 -0.04 2.28 2.40 1ujlA14 PRO 27 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1ujlA14 PRO 27 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1ujlA14 PRO 27 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1ujlA14 PRO 27 HD2 -0.06 0.07 0.13 -0.04 3.68 3.77 1ujlA14 PRO 27 HD3 -0.07 0.20 0.18 -0.04 3.65 3.91 1ujlA14 TYR 28 H -0.57 0.74 -0.03 -0.55 8.29 7.88 1ujlA14 TYR 28 HA -0.00 0.02 0.24 -0.75 4.56 4.06 1ujlA14 TYR 28 HB2 0.00 0.00 0.08 -0.04 3.06 3.10 1ujlA14 TYR 28 HB3 0.00 0.02 0.09 -0.04 2.98 3.05 1ujlA14 TYR 28 HD2 0.00 -0.08 -0.13 -0.04 7.15 6.91 1ujlA14 TYR 28 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.78 1ujlA14 ASN 29 H 0.22 0.12 -0.11 -0.55 8.53 8.22 1ujlA14 ASN 29 HA 0.07 0.22 0.89 -0.75 4.76 5.18 1ujlA14 ASN 29 HB2 0.01 -0.02 -0.08 -0.04 2.88 2.75 1ujlA14 ASN 29 HB3 -0.05 0.01 0.21 -0.04 2.79 2.92 1ujlA14 ASN 29 HD21 0.03 0.04 -0.03 -0.04 7.03 7.02 1ujlA14 ASN 29 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1ujlA14 SER 30 H 0.12 0.37 -0.22 -0.55 8.46 8.18 1ujlA14 SER 30 HA 0.04 0.21 0.78 -0.75 4.49 4.76 1ujlA14 SER 30 HB2 0.12 0.02 0.03 -0.04 3.95 4.08 1ujlA14 SER 30 HB3 0.07 0.00 0.20 -0.04 3.93 4.16 1ujlA14 SER 31 H 0.03 0.08 -0.53 -0.55 8.46 7.48 1ujlA14 SER 31 HA 0.02 0.19 0.85 -0.75 4.49 4.79 1ujlA14 SER 31 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.92 1ujlA14 SER 31 HB3 0.01 0.12 -0.01 -0.04 3.93 4.01 1ujlA14 GLY 32 H 0.01 0.04 0.12 -0.55 8.43 8.06 1ujlA14 GLY 32 HA2 0.00 0.22 0.84 -0.51 4.01 4.56 1ujlA14 GLY 32 HA3 0.00 -0.02 0.30 -0.51 4.01 3.79 1ujlA14 LEU 33 H 0.01 0.01 0.18 -0.55 8.37 8.01 1ujlA14 LEU 33 HA 0.01 0.12 0.46 -0.75 4.35 4.18 1ujlA14 LEU 33 HB2 0.01 -0.02 0.17 -0.04 1.64 1.76 1ujlA14 LEU 33 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1ujlA14 LEU 33 HG 0.01 0.04 0.12 -0.04 1.64 1.77 1ujlA14 LEU 33 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1ujlA14 LEU 33 HD23 0.01 0.02 0.04 -0.04 0.89 0.91 1ujlA14 GLY 34 H 0.01 0.08 0.16 -0.55 8.43 8.13 1ujlA14 GLY 34 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1ujlA14 GLY 34 HA3 0.01 0.26 0.84 -0.51 4.01 4.62 1ujlA14 GLY 35 H 0.02 0.18 0.07 -0.55 8.43 8.15 1ujlA14 GLY 35 HA2 0.02 0.27 1.00 -0.51 4.01 4.79 1ujlA14 GLY 35 HA3 0.03 -0.01 0.38 -0.51 4.01 3.89 1ujlA14 PRO 36 HA 0.02 0.13 0.43 -0.51 4.44 4.51 1ujlA14 PRO 36 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 1ujlA14 PRO 36 HB3 0.01 0.09 0.04 -0.04 2.02 2.11 1ujlA14 PRO 36 HG2 0.00 -0.06 0.11 -0.04 2.03 2.05 1ujlA14 PRO 36 HG3 0.00 0.14 0.03 -0.04 2.03 2.16 1ujlA14 PRO 36 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1ujlA14 PRO 36 HD3 0.01 0.24 -0.18 -0.04 3.65 3.68 1ujlA14 SER 37 H 0.01 0.18 -0.00 -0.55 8.46 8.10 1ujlA14 SER 37 HA -0.01 0.12 0.34 -0.75 4.49 4.19 1ujlA14 SER 37 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1ujlA14 SER 37 HB3 0.00 0.06 -0.06 -0.04 3.93 3.89 1ujlA14 ILE 38 H 0.04 0.03 -0.38 -0.55 8.25 7.40 1ujlA14 ILE 38 HA 0.14 0.12 0.44 -0.75 4.18 4.13 1ujlA14 ILE 38 HB 0.09 0.03 0.11 -0.04 1.89 2.08 1ujlA14 ILE 38 HG12 0.09 0.05 0.01 -0.04 1.49 1.59 1ujlA14 ILE 38 HG13 0.10 -0.01 -0.03 -0.04 1.21 1.23 1ujlA14 ILE 38 HG23 0.25 0.01 -0.09 -0.04 0.93 1.07 1ujlA14 ILE 38 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1ujlA14 LYS 39 H 0.07 0.38 0.00 -0.55 8.42 8.32 1ujlA14 LYS 39 HA 0.11 0.07 0.35 -0.75 4.32 4.09 1ujlA14 LYS 39 HB2 0.04 0.18 0.24 -0.04 1.87 2.29 1ujlA14 LYS 39 HB3 0.03 0.03 -0.01 -0.04 1.79 1.79 1ujlA14 LYS 39 HG2 0.05 0.00 0.10 -0.04 1.46 1.57 1ujlA14 LYS 39 HG3 0.03 -0.06 0.06 -0.04 1.46 1.44 1ujlA14 LYS 39 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1ujlA14 LYS 39 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 1ujlA14 LYS 39 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ujlA14 LYS 39 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1ujlA14 ASP 40 H 0.02 0.26 -0.75 -0.55 8.40 7.38 1ujlA14 ASP 40 HA -0.01 0.10 0.66 -0.75 4.63 4.62 1ujlA14 ASP 40 HB2 -0.01 0.22 0.07 -0.04 2.71 2.95 1ujlA14 ASP 40 HB3 -0.04 -0.00 -0.05 -0.04 2.70 2.57 1ujlA14 LYS 41 H -0.09 0.30 -0.09 -0.55 8.42 7.99 1ujlA14 LYS 41 HA -0.27 0.00 0.50 -0.75 4.32 3.80 1ujlA14 LYS 41 HB2 -0.25 0.14 0.33 -0.04 1.87 2.04 1ujlA14 LYS 41 HB3 -1.45 -0.06 0.02 -0.04 1.79 0.25 1ujlA14 LYS 41 HG2 -0.19 -0.01 0.06 -0.04 1.46 1.29 1ujlA14 LYS 41 HG3 -0.23 -0.09 0.02 -0.04 1.46 1.12 1ujlA14 LYS 41 HD2 -0.21 -0.06 0.05 -0.04 1.69 1.43 1ujlA14 LYS 41 HD3 -0.57 0.02 0.14 -0.04 1.68 1.23 1ujlA14 LYS 41 HE2 -0.13 -0.05 0.06 -0.04 2.99 2.82 1ujlA14 LYS 41 HE3 -0.21 0.09 0.15 -0.04 2.99 2.98 1ujlA14 TYR 42 H -0.02 0.35 -0.56 -0.55 8.29 7.51 1ujlA14 TYR 42 HA 0.00 0.17 0.54 -0.75 4.56 4.52 1ujlA14 TYR 42 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 1ujlA14 TYR 42 HB3 0.00 -0.03 0.02 -0.04 2.98 2.93 1ujlA14 TYR 42 HD2 0.00 0.08 -0.11 -0.04 7.15 7.08 1ujlA14 TYR 42 HE2 -0.00 -0.07 -0.03 -0.04 6.85 6.70