============================================================================= 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 -27.354 19.843 1.639 -99.200 -91.000 TRP 16 1.040 -19.851 8.782 -0.086 -99.200 -91.000 TRP6 16 1.020 -17.558 8.482 0.381 -99.200 -91.000 HIS 18 0.900 -23.721 4.720 4.460 -99.200 -91.000 TYR 28 0.840 -7.340 -11.234 -0.075 -99.200 -91.000 TYR 42 0.840 8.747 -0.796 -6.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA7 ALA 1 HA 0.01 -0.04 0.20 -0.75 4.34 3.76 1ujlA7 ALA 1 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ujlA7 ILE 2 H 0.01 0.16 0.10 -0.55 8.25 7.97 1ujlA7 ILE 2 HA -0.00 0.15 0.91 -0.75 4.18 4.48 1ujlA7 ILE 2 HB 0.01 0.05 -0.06 -0.04 1.89 1.85 1ujlA7 ILE 2 HG12 0.00 0.06 -0.16 -0.04 1.49 1.36 1ujlA7 ILE 2 HG13 0.00 -0.00 -0.09 -0.04 1.21 1.08 1ujlA7 ILE 2 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1ujlA7 ILE 2 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.74 1ujlA7 GLY 3 H 0.00 -0.04 0.12 -0.55 8.43 7.96 1ujlA7 GLY 3 HA2 0.03 0.28 0.95 -0.51 4.01 4.76 1ujlA7 GLY 3 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1ujlA7 ASN 4 H 0.01 -0.02 0.23 -0.55 8.53 8.20 1ujlA7 ASN 4 HA 0.11 0.30 0.96 -0.75 4.76 5.37 1ujlA7 ASN 4 HB2 0.05 -0.08 0.07 -0.04 2.88 2.88 1ujlA7 ASN 4 HB3 0.10 0.02 0.06 -0.04 2.79 2.93 1ujlA7 ASN 4 HD21 0.34 0.04 0.06 -0.04 7.03 7.43 1ujlA7 ASN 4 HD22 0.12 -0.00 0.01 -0.04 7.74 7.82 1ujlA7 MET 5 H -0.02 -0.24 0.15 -0.55 8.47 7.82 1ujlA7 MET 5 HA -0.11 0.11 0.33 -0.75 4.52 4.10 1ujlA7 MET 5 HB2 -0.03 -0.10 0.20 -0.04 2.15 2.18 1ujlA7 MET 5 HB3 -0.03 0.06 0.11 -0.04 2.03 2.13 1ujlA7 MET 5 HG2 -0.06 0.04 0.10 -0.04 2.63 2.67 1ujlA7 MET 5 HG3 -0.03 0.04 0.09 -0.04 2.56 2.62 1ujlA7 MET 5 HE3 -0.04 0.05 0.03 -0.04 2.10 2.10 1ujlA7 GLU 6 H -0.05 0.09 0.06 -0.55 8.60 8.16 1ujlA7 GLU 6 HA -0.03 0.01 0.37 -0.75 4.29 3.88 1ujlA7 GLU 6 HB2 -0.01 -0.06 -0.14 -0.04 2.09 1.84 1ujlA7 GLU 6 HB3 -0.01 0.20 0.07 -0.04 1.99 2.21 1ujlA7 GLU 6 HG2 -0.00 0.05 -0.24 -0.04 2.34 2.10 1ujlA7 GLU 6 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1ujlA7 GLN 7 H -0.03 0.56 0.32 -0.55 8.47 8.77 1ujlA7 GLN 7 HA 0.01 0.08 0.51 -0.75 4.36 4.20 1ujlA7 GLN 7 HB2 0.09 -0.06 0.10 -0.04 2.15 2.25 1ujlA7 GLN 7 HB3 0.26 0.07 0.09 -0.04 2.02 2.40 1ujlA7 GLN 7 HG2 0.31 -0.05 -0.08 -0.04 2.40 2.54 1ujlA7 GLN 7 HG3 0.19 0.15 -0.11 -0.04 2.39 2.59 1ujlA7 GLN 7 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1ujlA7 GLN 7 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.69 1ujlA7 PRO 8 HA -0.09 -0.04 0.45 -0.51 4.44 4.26 1ujlA7 PRO 8 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1ujlA7 PRO 8 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1ujlA7 PRO 8 HG2 0.06 0.03 0.18 -0.04 2.03 2.26 1ujlA7 PRO 8 HG3 0.02 0.03 0.11 -0.04 2.03 2.14 1ujlA7 PRO 8 HD2 0.06 0.06 0.22 -0.04 3.68 3.97 1ujlA7 PRO 8 HD3 0.00 0.20 0.25 -0.04 3.65 4.07 1ujlA7 HIS 9 H -0.06 0.01 0.13 -0.55 8.41 7.94 1ujlA7 HIS 9 HA 0.00 0.27 0.94 -0.75 4.63 5.08 1ujlA7 HIS 9 HB2 0.00 -0.28 0.12 -0.04 3.26 3.07 1ujlA7 HIS 9 HB3 0.00 0.04 -0.02 -0.04 3.20 3.18 1ujlA7 HIS 9 HD2 0.00 0.19 -1.00 -0.04 6.97 6.12 1ujlA7 HIS 9 HE1 0.01 -0.05 0.10 -0.04 7.75 7.77 1ujlA7 MET 10 H 0.09 -0.07 0.11 -0.55 8.47 8.06 1ujlA7 MET 10 HA 0.03 0.05 0.28 -0.75 4.52 4.12 1ujlA7 MET 10 HB2 0.03 0.00 0.22 -0.04 2.15 2.36 1ujlA7 MET 10 HB3 0.03 0.19 0.37 -0.04 2.03 2.58 1ujlA7 MET 10 HG2 0.08 -0.24 -0.63 -0.04 2.63 1.80 1ujlA7 MET 10 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 1ujlA7 MET 10 HE3 0.00 -0.02 -0.05 -0.04 2.10 2.00 1ujlA7 ASP 11 H 0.01 -0.04 0.15 -0.55 8.40 7.96 1ujlA7 ASP 11 HA -0.00 -0.02 0.44 -0.75 4.63 4.30 1ujlA7 ASP 11 HB2 0.00 -0.05 -0.08 -0.04 2.71 2.54 1ujlA7 ASP 11 HB3 0.01 0.25 0.21 -0.04 2.70 3.13 1ujlA7 SER 12 H 0.02 0.05 0.13 -0.55 8.46 8.12 1ujlA7 SER 12 HA 0.03 0.31 0.87 -0.75 4.49 4.95 1ujlA7 SER 12 HB2 0.07 -0.07 0.06 -0.04 3.95 3.96 1ujlA7 SER 12 HB3 0.09 0.06 -0.13 -0.04 3.93 3.90 1ujlA7 ARG 13 H 0.04 0.16 -0.01 -0.55 8.46 8.10 1ujlA7 ARG 13 HA 0.02 0.14 0.73 -0.75 4.34 4.47 1ujlA7 ARG 13 HB2 0.02 0.05 -0.22 -0.04 1.90 1.71 1ujlA7 ARG 13 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 1ujlA7 ARG 13 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1ujlA7 ARG 13 HG3 0.01 0.09 -0.04 -0.04 1.67 1.68 1ujlA7 ARG 13 HD2 -0.00 -0.00 0.06 -0.04 3.22 3.23 1ujlA7 ARG 13 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 1ujlA7 ILE 14 H 0.04 0.09 0.00 -0.55 8.25 7.83 1ujlA7 ILE 14 HA 0.15 0.04 0.46 -0.75 4.18 4.07 1ujlA7 ILE 14 HB 0.11 0.04 0.08 -0.04 1.89 2.08 1ujlA7 ILE 14 HG12 0.11 0.02 -0.04 -0.04 1.49 1.54 1ujlA7 ILE 14 HG13 0.42 -0.14 0.17 -0.04 1.21 1.62 1ujlA7 ILE 14 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1ujlA7 ILE 14 HD13 0.25 0.04 -0.00 -0.04 0.88 1.13 1ujlA7 GLY 15 H 0.29 -0.13 0.25 -0.55 8.43 8.29 1ujlA7 GLY 15 HA2 -0.31 0.03 0.27 -0.51 4.01 3.49 1ujlA7 GLY 15 HA3 -0.08 0.33 0.67 -0.51 4.01 4.41 1ujlA7 TRP 16 H 0.52 -0.06 0.22 -0.55 7.97 8.11 1ujlA7 TRP 16 HA 0.04 0.16 0.39 -0.75 4.62 4.46 1ujlA7 TRP 16 HB2 0.03 0.08 0.06 -0.04 3.23 3.35 1ujlA7 TRP 16 HB3 0.02 0.08 0.16 -0.04 3.23 3.45 1ujlA7 TRP 16 HD1 0.03 -0.18 0.21 -0.04 7.22 7.23 1ujlA7 TRP 16 HE1 0.03 0.07 0.05 -0.04 10.20 10.31 1ujlA7 TRP 16 HE3 0.02 0.01 -0.10 -0.04 7.59 7.48 1ujlA7 TRP 16 HZ2 0.02 0.05 0.01 -0.04 7.44 7.48 1ujlA7 TRP 16 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 1ujlA7 TRP 16 HH2 0.01 0.05 0.00 -0.04 7.19 7.21 1ujlA7 LEU 17 H -1.16 0.08 -0.16 -0.55 8.37 6.59 1ujlA7 LEU 17 HA -0.45 0.09 0.45 -0.75 4.35 3.69 1ujlA7 LEU 17 HB2 -0.54 0.01 -0.00 -0.04 1.64 1.06 1ujlA7 LEU 17 HB3 -0.56 0.07 0.07 -0.04 1.64 1.18 1ujlA7 LEU 17 HG -3.38 -0.07 0.04 -0.04 1.64 -1.81 1ujlA7 LEU 17 HD13 -0.86 0.00 0.02 -0.04 0.93 0.05 1ujlA7 LEU 17 HD23 -0.64 0.03 0.02 -0.04 0.89 0.26 1ujlA7 HIS 18 H 0.12 0.17 -0.72 -0.55 8.41 7.44 1ujlA7 HIS 18 HA -0.10 0.11 0.63 -0.75 4.63 4.52 1ujlA7 HIS 18 HB2 -0.06 0.15 0.18 -0.04 3.26 3.50 1ujlA7 HIS 18 HB3 -0.05 0.02 0.20 -0.04 3.20 3.32 1ujlA7 HIS 18 HD2 -0.05 0.04 0.00 -0.04 6.97 6.92 1ujlA7 HIS 18 HE1 -0.17 0.00 -0.07 -0.04 7.75 7.47 1ujlA7 ASN 19 H -0.00 0.12 -0.57 -0.55 8.53 7.54 1ujlA7 ASN 19 HA 0.04 0.20 0.91 -0.75 4.76 5.15 1ujlA7 ASN 19 HB2 0.09 0.06 -0.07 -0.04 2.88 2.92 1ujlA7 ASN 19 HB3 0.09 0.01 0.10 -0.04 2.79 2.95 1ujlA7 ASN 19 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.01 1ujlA7 ASN 19 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 1ujlA7 LEU 20 H 0.03 0.43 0.23 -0.55 8.37 8.51 1ujlA7 LEU 20 HA 0.03 0.08 0.44 -0.75 4.35 4.15 1ujlA7 LEU 20 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1ujlA7 LEU 20 HB3 0.09 0.03 0.13 -0.04 1.64 1.84 1ujlA7 LEU 20 HG -0.06 -0.07 0.21 -0.04 1.64 1.68 1ujlA7 LEU 20 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 1ujlA7 LEU 20 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 1ujlA7 GLY 21 H -0.05 0.14 -0.30 -0.55 8.43 7.68 1ujlA7 GLY 21 HA2 -0.04 0.07 0.36 -0.51 4.01 3.88 1ujlA7 GLY 21 HA3 -0.07 0.08 0.23 -0.51 4.01 3.75 1ujlA7 ASP 22 H -0.01 0.19 -0.51 -0.55 8.40 7.53 1ujlA7 ASP 22 HA -0.01 0.14 0.70 -0.75 4.63 4.70 1ujlA7 ASP 22 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.67 1ujlA7 ASP 22 HB3 0.00 0.03 0.11 -0.04 2.70 2.81 1ujlA7 GLN 23 H 0.01 0.42 0.12 -0.55 8.47 8.46 1ujlA7 GLN 23 HA 0.00 0.04 0.33 -0.75 4.36 3.98 1ujlA7 GLN 23 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 1ujlA7 GLN 23 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1ujlA7 GLN 23 HG2 0.01 -0.04 0.23 -0.04 2.40 2.57 1ujlA7 GLN 23 HG3 0.02 0.00 -0.05 -0.04 2.39 2.32 1ujlA7 GLN 23 HE21 0.05 0.00 -0.07 -0.04 6.97 6.92 1ujlA7 GLN 23 HE22 0.06 -0.03 -0.12 -0.04 7.69 7.57 1ujlA7 ILE 24 H -0.00 0.27 -0.52 -0.55 8.25 7.45 1ujlA7 ILE 24 HA -0.01 -0.04 0.34 -0.75 4.18 3.72 1ujlA7 ILE 24 HB -0.00 0.05 0.10 -0.04 1.89 1.99 1ujlA7 ILE 24 HG12 -0.02 0.09 -0.40 -0.04 1.49 1.11 1ujlA7 ILE 24 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.11 1ujlA7 ILE 24 HG23 -0.02 -0.12 -0.19 -0.04 0.93 0.56 1ujlA7 ILE 24 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 1ujlA7 GLY 25 H -0.02 0.21 -0.32 -0.55 8.43 7.76 1ujlA7 GLY 25 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.78 1ujlA7 GLY 25 HA3 -0.02 0.10 0.28 -0.51 4.01 3.85 1ujlA7 LYS 26 H -0.02 0.09 0.08 -0.55 8.42 8.03 1ujlA7 LYS 26 HA -0.02 0.04 0.37 -0.75 4.32 3.95 1ujlA7 LYS 26 HB2 0.02 -0.19 0.06 -0.04 1.87 1.71 1ujlA7 LYS 26 HB3 0.00 0.04 0.13 -0.04 1.79 1.93 1ujlA7 LYS 26 HG2 -0.01 -0.00 0.15 -0.04 1.46 1.55 1ujlA7 LYS 26 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1ujlA7 LYS 26 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1ujlA7 LYS 26 HD3 -0.00 0.02 0.09 -0.04 1.68 1.74 1ujlA7 LYS 26 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1ujlA7 LYS 26 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ujlA7 PRO 27 HA -0.17 0.15 0.43 -0.51 4.44 4.34 1ujlA7 PRO 27 HB2 -1.20 -0.13 0.09 -0.04 2.28 0.99 1ujlA7 PRO 27 HB3 -0.44 0.07 0.12 -0.04 2.02 1.72 1ujlA7 PRO 27 HG2 -0.28 -0.06 0.11 -0.04 2.03 1.76 1ujlA7 PRO 27 HG3 -0.18 0.24 0.17 -0.04 2.03 2.22 1ujlA7 PRO 27 HD2 -0.09 -0.16 0.23 -0.04 3.68 3.62 1ujlA7 PRO 27 HD3 -0.08 0.39 0.25 -0.04 3.65 4.18 1ujlA7 TYR 28 H -0.07 -0.01 -0.03 -0.55 8.29 7.62 1ujlA7 TYR 28 HA 0.00 0.27 0.57 -0.75 4.56 4.65 1ujlA7 TYR 28 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 1ujlA7 TYR 28 HB3 0.00 0.14 -0.04 -0.04 2.98 3.04 1ujlA7 TYR 28 HD2 0.00 0.01 -0.16 -0.04 7.15 6.96 1ujlA7 TYR 28 HE2 0.00 0.05 -0.02 -0.04 6.85 6.85 1ujlA7 ASN 29 H 0.11 0.08 -0.18 -0.55 8.53 8.00 1ujlA7 ASN 29 HA 0.08 -0.01 0.29 -0.75 4.76 4.36 1ujlA7 ASN 29 HB2 0.05 -0.01 -0.05 -0.04 2.88 2.83 1ujlA7 ASN 29 HB3 0.06 0.16 -0.16 -0.04 2.79 2.81 1ujlA7 ASN 29 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 1ujlA7 ASN 29 HD22 0.01 -0.02 0.04 -0.04 7.74 7.74 1ujlA7 SER 30 H 0.29 -0.10 -0.25 -0.55 8.46 7.86 1ujlA7 SER 30 HA 0.07 -0.14 0.31 -0.75 4.49 3.98 1ujlA7 SER 30 HB2 0.05 -0.05 -0.02 -0.04 3.95 3.88 1ujlA7 SER 30 HB3 0.03 0.21 -0.18 -0.04 3.93 3.94 1ujlA7 SER 31 H -0.48 -0.10 0.02 -0.55 8.46 7.35 1ujlA7 SER 31 HA -0.14 0.27 0.84 -0.75 4.49 4.69 1ujlA7 SER 31 HB2 -0.55 -0.11 -0.02 -0.04 3.95 3.24 1ujlA7 SER 31 HB3 -0.25 -0.00 -0.03 -0.04 3.93 3.60 1ujlA7 GLY 32 H -0.84 0.06 0.08 -0.55 8.43 7.19 1ujlA7 GLY 32 HA2 -0.14 0.28 0.84 -0.51 4.01 4.48 1ujlA7 GLY 32 HA3 -0.20 0.02 0.38 -0.51 4.01 3.69 1ujlA7 LEU 33 H -0.14 0.09 -0.47 -0.55 8.37 7.31 1ujlA7 LEU 33 HA 0.01 0.09 0.41 -0.75 4.35 4.10 1ujlA7 LEU 33 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.52 1ujlA7 LEU 33 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.57 1ujlA7 LEU 33 HG 0.05 0.02 0.09 -0.04 1.64 1.76 1ujlA7 LEU 33 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1ujlA7 LEU 33 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 1ujlA7 GLY 34 H 0.02 0.11 0.17 -0.55 8.43 8.19 1ujlA7 GLY 34 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1ujlA7 GLY 34 HA3 0.00 0.16 0.87 -0.51 4.01 4.54 1ujlA7 GLY 35 H 0.01 0.15 0.09 -0.55 8.43 8.14 1ujlA7 GLY 35 HA2 0.03 0.09 0.39 -0.51 4.01 4.01 1ujlA7 GLY 35 HA3 0.03 0.08 0.43 -0.51 4.01 4.05 1ujlA7 PRO 36 HA 0.02 0.13 0.46 -0.51 4.44 4.53 1ujlA7 PRO 36 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 1ujlA7 PRO 36 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1ujlA7 PRO 36 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 1ujlA7 PRO 36 HG3 -0.00 0.14 0.07 -0.04 2.03 2.20 1ujlA7 PRO 36 HD2 0.01 0.19 0.10 -0.04 3.68 3.94 1ujlA7 PRO 36 HD3 0.00 0.08 0.19 -0.04 3.65 3.89 1ujlA7 SER 37 H 0.02 0.17 -0.06 -0.55 8.46 8.04 1ujlA7 SER 37 HA -0.00 0.12 0.35 -0.75 4.49 4.20 1ujlA7 SER 37 HB2 0.02 -0.04 0.05 -0.04 3.95 3.95 1ujlA7 SER 37 HB3 0.01 0.07 -0.02 -0.04 3.93 3.94 1ujlA7 ILE 38 H 0.06 0.04 -0.40 -0.55 8.25 7.40 1ujlA7 ILE 38 HA 0.17 0.11 0.44 -0.75 4.18 4.15 1ujlA7 ILE 38 HB 0.10 0.07 0.13 -0.04 1.89 2.15 1ujlA7 ILE 38 HG12 0.18 0.04 0.00 -0.04 1.49 1.67 1ujlA7 ILE 38 HG13 0.10 -0.10 -0.01 -0.04 1.21 1.15 1ujlA7 ILE 38 HG23 0.23 0.01 -0.11 -0.04 0.93 1.02 1ujlA7 ILE 38 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 1ujlA7 LYS 39 H 0.08 0.42 0.02 -0.55 8.42 8.39 1ujlA7 LYS 39 HA 0.11 0.07 0.34 -0.75 4.32 4.08 1ujlA7 LYS 39 HB2 0.04 0.07 0.21 -0.04 1.87 2.15 1ujlA7 LYS 39 HB3 0.03 0.02 -0.02 -0.04 1.79 1.77 1ujlA7 LYS 39 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1ujlA7 LYS 39 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 1ujlA7 LYS 39 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1ujlA7 LYS 39 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1ujlA7 LYS 39 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1ujlA7 LYS 39 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1ujlA7 ASP 40 H 0.02 0.23 -0.79 -0.55 8.40 7.32 1ujlA7 ASP 40 HA -0.00 0.10 0.69 -0.75 4.63 4.66 1ujlA7 ASP 40 HB2 -0.01 0.14 0.09 -0.04 2.71 2.88 1ujlA7 ASP 40 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.57 1ujlA7 LYS 41 H -0.08 0.31 -0.05 -0.55 8.42 8.05 1ujlA7 LYS 41 HA -0.26 0.01 0.52 -0.75 4.32 3.84 1ujlA7 LYS 41 HB2 -0.24 0.19 0.28 -0.04 1.87 2.05 1ujlA7 LYS 41 HB3 -1.35 -0.04 0.03 -0.04 1.79 0.38 1ujlA7 LYS 41 HG2 -0.32 -0.07 0.03 -0.04 1.46 1.05 1ujlA7 LYS 41 HG3 -0.38 -0.01 0.14 -0.04 1.46 1.16 1ujlA7 LYS 41 HD2 -0.11 0.09 0.02 -0.04 1.69 1.65 1ujlA7 LYS 41 HD3 -0.10 -0.07 0.01 -0.04 1.68 1.48 1ujlA7 LYS 41 HE2 -0.08 -0.06 0.01 -0.04 2.99 2.82 1ujlA7 LYS 41 HE3 -0.15 0.03 0.05 -0.04 2.99 2.88 1ujlA7 TYR 42 H -0.01 0.36 -0.54 -0.55 8.29 7.56 1ujlA7 TYR 42 HA 0.00 0.17 0.54 -0.75 4.56 4.52 1ujlA7 TYR 42 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 1ujlA7 TYR 42 HB3 0.00 -0.03 0.02 -0.04 2.98 2.93 1ujlA7 TYR 42 HD2 0.00 0.09 -0.11 -0.04 7.15 7.09 1ujlA7 TYR 42 HE2 0.00 -0.07 -0.03 -0.04 6.85 6.71