============================================================================= 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 -28.405 22.824 -1.071 -99.200 -91.000 TRP 16 1.040 -20.078 8.999 0.004 -99.200 -91.000 TRP6 16 1.020 -17.780 8.784 0.493 -99.200 -91.000 HIS 18 0.900 -23.542 4.528 4.603 -99.200 -91.000 TYR 28 0.840 -16.231 -13.499 8.967 -99.200 -91.000 TYR 42 0.840 -4.977 -12.457 -1.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA15 ALA 1 HA 0.00 -0.05 0.16 -0.75 4.34 3.69 1ujlA15 ALA 1 HB3 0.00 -0.03 0.06 -0.04 1.41 1.41 1ujlA15 ILE 2 H 0.00 0.07 0.13 -0.55 8.25 7.90 1ujlA15 ILE 2 HA -0.00 0.18 0.77 -0.75 4.18 4.38 1ujlA15 ILE 2 HB 0.00 -0.07 0.12 -0.04 1.89 1.89 1ujlA15 ILE 2 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 1ujlA15 ILE 2 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 1ujlA15 ILE 2 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1ujlA15 ILE 2 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1ujlA15 GLY 3 H -0.00 0.18 0.09 -0.55 8.43 8.15 1ujlA15 GLY 3 HA2 -0.01 0.20 0.59 -0.51 4.01 4.28 1ujlA15 GLY 3 HA3 -0.01 0.03 0.37 -0.51 4.01 3.90 1ujlA15 ASN 4 H -0.01 0.26 -0.53 -0.55 8.53 7.70 1ujlA15 ASN 4 HA -0.01 0.21 0.83 -0.75 4.76 5.03 1ujlA15 ASN 4 HB2 -0.00 -0.05 -0.02 -0.04 2.88 2.77 1ujlA15 ASN 4 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.75 1ujlA15 ASN 4 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.84 1ujlA15 ASN 4 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1ujlA15 MET 5 H -0.02 0.05 0.10 -0.55 8.47 8.06 1ujlA15 MET 5 HA -0.06 -0.05 0.40 -0.75 4.52 4.06 1ujlA15 MET 5 HB2 -0.03 -0.00 0.14 -0.04 2.15 2.21 1ujlA15 MET 5 HB3 -0.02 0.01 0.20 -0.04 2.03 2.18 1ujlA15 MET 5 HG2 -0.09 0.07 -0.09 -0.04 2.63 2.48 1ujlA15 MET 5 HG3 -0.27 -0.13 -0.11 -0.04 2.56 2.01 1ujlA15 MET 5 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 1ujlA15 GLU 6 H -0.10 0.05 0.20 -0.55 8.60 8.20 1ujlA15 GLU 6 HA -0.08 0.21 0.77 -0.75 4.29 4.44 1ujlA15 GLU 6 HB2 -0.04 0.06 0.05 -0.04 2.09 2.12 1ujlA15 GLU 6 HB3 -0.04 -0.06 0.20 -0.04 1.99 2.05 1ujlA15 GLU 6 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.31 1ujlA15 GLU 6 HG3 -0.03 0.14 -0.22 -0.04 2.34 2.18 1ujlA15 GLN 7 H -0.27 0.02 0.04 -0.55 8.47 7.71 1ujlA15 GLN 7 HA -0.08 0.23 0.75 -0.75 4.36 4.51 1ujlA15 GLN 7 HB2 -0.30 -0.08 0.10 -0.04 2.15 1.82 1ujlA15 GLN 7 HB3 -0.20 0.00 -0.09 -0.04 2.02 1.70 1ujlA15 GLN 7 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1ujlA15 GLN 7 HG3 -0.01 0.07 0.09 -0.04 2.39 2.50 1ujlA15 GLN 7 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 1ujlA15 GLN 7 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1ujlA15 PRO 8 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1ujlA15 PRO 8 HB2 0.03 -0.04 0.23 -0.04 2.28 2.46 1ujlA15 PRO 8 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 1ujlA15 PRO 8 HG2 0.06 -0.01 0.11 -0.04 2.03 2.14 1ujlA15 PRO 8 HG3 0.01 0.06 0.10 -0.04 2.03 2.17 1ujlA15 PRO 8 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 1ujlA15 PRO 8 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 1ujlA15 HIS 9 H 0.02 0.61 -0.06 -0.55 8.41 8.44 1ujlA15 HIS 9 HA 0.00 0.04 0.56 -0.75 4.63 4.48 1ujlA15 HIS 9 HB2 0.00 0.07 0.16 -0.04 3.26 3.45 1ujlA15 HIS 9 HB3 0.00 0.04 0.11 -0.04 3.20 3.31 1ujlA15 HIS 9 HD2 -0.00 -0.02 -0.47 -0.04 6.97 6.44 1ujlA15 HIS 9 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1ujlA15 MET 10 H 0.07 0.34 -0.08 -0.55 8.47 8.25 1ujlA15 MET 10 HA 0.04 0.20 0.63 -0.75 4.52 4.64 1ujlA15 MET 10 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 1ujlA15 MET 10 HB3 0.02 0.05 0.09 -0.04 2.03 2.14 1ujlA15 MET 10 HG2 0.02 0.06 -0.13 -0.04 2.63 2.54 1ujlA15 MET 10 HG3 0.03 0.01 -0.10 -0.04 2.56 2.45 1ujlA15 MET 10 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1ujlA15 ASP 11 H 0.02 0.11 0.02 -0.55 8.40 8.00 1ujlA15 ASP 11 HA 0.00 0.28 0.78 -0.75 4.63 4.94 1ujlA15 ASP 11 HB2 0.01 0.00 -0.10 -0.04 2.71 2.58 1ujlA15 ASP 11 HB3 0.01 -0.03 0.17 -0.04 2.70 2.80 1ujlA15 SER 12 H -0.00 0.15 -0.17 -0.55 8.46 7.90 1ujlA15 SER 12 HA 0.01 -0.02 0.47 -0.75 4.49 4.19 1ujlA15 SER 12 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1ujlA15 SER 12 HB3 -0.03 0.06 0.12 -0.04 3.93 4.05 1ujlA15 ARG 13 H 0.01 0.11 0.31 -0.55 8.46 8.35 1ujlA15 ARG 13 HA -0.01 0.19 0.78 -0.75 4.34 4.55 1ujlA15 ARG 13 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 1ujlA15 ARG 13 HB3 -0.02 0.02 0.15 -0.04 1.80 1.91 1ujlA15 ARG 13 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 1ujlA15 ARG 13 HG3 0.00 0.09 0.07 -0.04 1.67 1.79 1ujlA15 ARG 13 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 1ujlA15 ARG 13 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ujlA15 ILE 14 H 0.03 -0.08 -0.01 -0.55 8.25 7.64 1ujlA15 ILE 14 HA 0.14 -0.03 0.32 -0.75 4.18 3.86 1ujlA15 ILE 14 HB 0.07 0.06 -0.21 -0.04 1.89 1.77 1ujlA15 ILE 14 HG12 0.41 -0.13 0.14 -0.04 1.49 1.87 1ujlA15 ILE 14 HG13 0.35 -0.01 0.14 -0.04 1.21 1.65 1ujlA15 ILE 14 HG23 -0.02 0.09 -0.07 -0.04 0.93 0.89 1ujlA15 ILE 14 HD13 0.18 0.04 0.01 -0.04 0.88 1.07 1ujlA15 GLY 15 H 0.18 -0.03 0.22 -0.55 8.43 8.26 1ujlA15 GLY 15 HA2 -0.34 0.04 0.33 -0.51 4.01 3.52 1ujlA15 GLY 15 HA3 -0.10 0.40 0.92 -0.51 4.01 4.72 1ujlA15 TRP 16 H 0.46 0.01 0.14 -0.55 7.97 8.03 1ujlA15 TRP 16 HA 0.04 0.15 0.36 -0.75 4.62 4.41 1ujlA15 TRP 16 HB2 0.03 0.07 0.04 -0.04 3.23 3.33 1ujlA15 TRP 16 HB3 0.02 0.07 0.12 -0.04 3.23 3.40 1ujlA15 TRP 16 HD1 0.02 -0.13 0.18 -0.04 7.22 7.24 1ujlA15 TRP 16 HE1 0.02 0.07 0.06 -0.04 10.20 10.31 1ujlA15 TRP 16 HE3 0.02 0.00 -0.10 -0.04 7.59 7.47 1ujlA15 TRP 16 HZ2 0.02 0.04 0.02 -0.04 7.44 7.48 1ujlA15 TRP 16 HZ3 0.01 0.04 -0.01 -0.04 7.13 7.13 1ujlA15 TRP 16 HH2 0.01 0.05 0.01 -0.04 7.19 7.22 1ujlA15 LEU 17 H -1.09 0.08 -0.16 -0.55 8.37 6.65 1ujlA15 LEU 17 HA -0.35 0.09 0.46 -0.75 4.35 3.79 1ujlA15 LEU 17 HB2 -0.54 0.01 0.01 -0.04 1.64 1.08 1ujlA15 LEU 17 HB3 -0.52 0.08 0.07 -0.04 1.64 1.23 1ujlA15 LEU 17 HG -3.06 -0.08 0.04 -0.04 1.64 -1.50 1ujlA15 LEU 17 HD13 -1.02 0.01 0.03 -0.04 0.93 -0.09 1ujlA15 LEU 17 HD23 -0.54 0.03 0.03 -0.04 0.89 0.36 1ujlA15 HIS 18 H 0.11 0.17 -0.71 -0.55 8.41 7.43 1ujlA15 HIS 18 HA -0.10 0.12 0.64 -0.75 4.63 4.53 1ujlA15 HIS 18 HB2 -0.07 0.15 0.19 -0.04 3.26 3.50 1ujlA15 HIS 18 HB3 -0.06 0.02 0.20 -0.04 3.20 3.32 1ujlA15 HIS 18 HD2 -0.07 0.04 0.02 -0.04 6.97 6.92 1ujlA15 HIS 18 HE1 -0.20 -0.01 -0.04 -0.04 7.75 7.46 1ujlA15 ASN 19 H 0.01 0.16 -0.56 -0.55 8.53 7.59 1ujlA15 ASN 19 HA 0.03 0.22 0.93 -0.75 4.76 5.19 1ujlA15 ASN 19 HB2 0.10 0.04 0.01 -0.04 2.88 2.99 1ujlA15 ASN 19 HB3 0.08 -0.01 0.06 -0.04 2.79 2.88 1ujlA15 ASN 19 HD21 0.09 -0.06 -0.08 -0.04 7.03 6.93 1ujlA15 ASN 19 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1ujlA15 LEU 20 H 0.05 0.47 0.23 -0.55 8.37 8.57 1ujlA15 LEU 20 HA 0.03 0.08 0.43 -0.75 4.35 4.14 1ujlA15 LEU 20 HB2 0.04 0.03 0.06 -0.04 1.64 1.74 1ujlA15 LEU 20 HB3 0.09 0.02 0.14 -0.04 1.64 1.85 1ujlA15 LEU 20 HG 0.01 0.03 0.24 -0.04 1.64 1.87 1ujlA15 LEU 20 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 1ujlA15 LEU 20 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.95 1ujlA15 GLY 21 H -0.04 0.13 -0.38 -0.55 8.43 7.59 1ujlA15 GLY 21 HA2 -0.04 0.06 0.41 -0.51 4.01 3.93 1ujlA15 GLY 21 HA3 -0.07 0.11 0.24 -0.51 4.01 3.78 1ujlA15 ASP 22 H -0.02 0.20 -0.39 -0.55 8.40 7.65 1ujlA15 ASP 22 HA -0.03 0.08 0.48 -0.75 4.63 4.41 1ujlA15 ASP 22 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 1ujlA15 ASP 22 HB3 -0.00 0.03 -0.08 -0.04 2.70 2.61 1ujlA15 GLN 23 H 0.00 0.31 -0.13 -0.55 8.47 8.10 1ujlA15 GLN 23 HA 0.00 0.04 0.35 -0.75 4.36 3.99 1ujlA15 GLN 23 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 1ujlA15 GLN 23 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1ujlA15 GLN 23 HG2 0.02 0.16 0.03 -0.04 2.40 2.57 1ujlA15 GLN 23 HG3 0.03 -0.09 -0.05 -0.04 2.39 2.24 1ujlA15 GLN 23 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1ujlA15 GLN 23 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1ujlA15 ILE 24 H -0.00 0.34 -0.25 -0.55 8.25 7.78 1ujlA15 ILE 24 HA 0.00 0.05 0.48 -0.75 4.18 3.96 1ujlA15 ILE 24 HB -0.01 -0.05 0.09 -0.04 1.89 1.87 1ujlA15 ILE 24 HG12 0.01 0.21 0.11 -0.04 1.49 1.78 1ujlA15 ILE 24 HG13 0.01 -0.07 -0.00 -0.04 1.21 1.10 1ujlA15 ILE 24 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 1ujlA15 ILE 24 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1ujlA15 GLY 25 H -0.03 0.29 -0.06 -0.55 8.43 8.09 1ujlA15 GLY 25 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.80 1ujlA15 GLY 25 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1ujlA15 LYS 26 H -0.06 0.16 0.01 -0.55 8.42 7.97 1ujlA15 LYS 26 HA -0.06 0.21 0.88 -0.75 4.32 4.60 1ujlA15 LYS 26 HB2 -0.03 -0.03 -0.04 -0.04 1.87 1.73 1ujlA15 LYS 26 HB3 -0.03 -0.00 0.11 -0.04 1.79 1.82 1ujlA15 LYS 26 HG2 -0.01 -0.11 -0.03 -0.04 1.46 1.27 1ujlA15 LYS 26 HG3 -0.02 0.14 -0.03 -0.04 1.46 1.50 1ujlA15 LYS 26 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.55 1ujlA15 LYS 26 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1ujlA15 LYS 26 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1ujlA15 LYS 26 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1ujlA15 PRO 27 HA -0.40 0.07 0.35 -0.51 4.44 3.95 1ujlA15 PRO 27 HB2 -0.47 -0.07 0.02 -0.04 2.28 1.72 1ujlA15 PRO 27 HB3 -0.68 0.06 0.03 -0.04 2.02 1.38 1ujlA15 PRO 27 HG2 -0.12 0.05 0.02 -0.04 2.03 1.93 1ujlA15 PRO 27 HG3 -0.18 0.06 -0.01 -0.04 2.03 1.86 1ujlA15 PRO 27 HD2 -0.09 0.03 0.12 -0.04 3.68 3.70 1ujlA15 PRO 27 HD3 -0.10 0.28 -0.30 -0.04 3.65 3.48 1ujlA15 TYR 28 H -0.05 0.04 -0.19 -0.55 8.29 7.53 1ujlA15 TYR 28 HA -0.02 0.05 0.25 -0.75 4.56 4.09 1ujlA15 TYR 28 HB2 -0.01 -0.01 0.16 -0.04 3.06 3.15 1ujlA15 TYR 28 HB3 -0.01 0.17 0.32 -0.04 2.98 3.41 1ujlA15 TYR 28 HD2 -0.02 0.03 -0.15 -0.04 7.15 6.97 1ujlA15 TYR 28 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 1ujlA15 ASN 29 H 0.06 0.11 0.01 -0.55 8.53 8.17 1ujlA15 ASN 29 HA 0.01 -0.01 0.38 -0.75 4.76 4.39 1ujlA15 ASN 29 HB2 0.03 0.02 -0.00 -0.04 2.88 2.89 1ujlA15 ASN 29 HB3 0.04 0.19 -0.07 -0.04 2.79 2.90 1ujlA15 ASN 29 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 1ujlA15 ASN 29 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1ujlA15 SER 30 H 0.00 0.10 0.00 -0.55 8.46 8.02 1ujlA15 SER 30 HA 0.06 0.27 0.67 -0.75 4.49 4.73 1ujlA15 SER 30 HB2 0.02 0.04 0.15 -0.04 3.95 4.11 1ujlA15 SER 30 HB3 0.05 -0.02 0.02 -0.04 3.93 3.93 1ujlA15 SER 31 H -0.01 0.33 -0.51 -0.55 8.46 7.73 1ujlA15 SER 31 HA -0.05 -0.03 0.43 -0.75 4.49 4.09 1ujlA15 SER 31 HB2 -0.02 0.08 0.05 -0.04 3.95 4.02 1ujlA15 SER 31 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1ujlA15 GLY 32 H -0.02 -0.00 0.19 -0.55 8.43 8.05 1ujlA15 GLY 32 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1ujlA15 GLY 32 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 1ujlA15 LEU 33 H -0.02 0.02 0.18 -0.55 8.37 8.00 1ujlA15 LEU 33 HA -0.00 0.10 0.39 -0.75 4.35 4.08 1ujlA15 LEU 33 HB2 -0.01 0.04 0.16 -0.04 1.64 1.78 1ujlA15 LEU 33 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 1ujlA15 LEU 33 HG 0.00 0.05 0.09 -0.04 1.64 1.74 1ujlA15 LEU 33 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1ujlA15 LEU 33 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1ujlA15 GLY 34 H 0.00 0.13 0.08 -0.55 8.43 8.11 1ujlA15 GLY 34 HA2 0.01 0.24 0.93 -0.51 4.01 4.68 1ujlA15 GLY 34 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1ujlA15 GLY 35 H 0.02 0.26 -0.08 -0.55 8.43 8.09 1ujlA15 GLY 35 HA2 0.02 0.29 0.90 -0.51 4.01 4.71 1ujlA15 GLY 35 HA3 0.02 -0.04 0.27 -0.51 4.01 3.76 1ujlA15 PRO 36 HA 0.02 0.16 0.46 -0.51 4.44 4.58 1ujlA15 PRO 36 HB2 0.01 0.08 -0.03 -0.04 2.28 2.31 1ujlA15 PRO 36 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1ujlA15 PRO 36 HG2 0.01 -0.04 0.15 -0.04 2.03 2.11 1ujlA15 PRO 36 HG3 0.01 0.12 0.09 -0.04 2.03 2.22 1ujlA15 PRO 36 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 1ujlA15 PRO 36 HD3 0.01 0.25 0.18 -0.04 3.65 4.05 1ujlA15 SER 37 H 0.02 0.17 0.02 -0.55 8.46 8.13 1ujlA15 SER 37 HA 0.01 0.14 0.35 -0.75 4.49 4.24 1ujlA15 SER 37 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1ujlA15 SER 37 HB3 0.01 0.08 -0.03 -0.04 3.93 3.95 1ujlA15 ILE 38 H 0.06 0.02 -0.37 -0.55 8.25 7.40 1ujlA15 ILE 38 HA 0.18 0.14 0.42 -0.75 4.18 4.17 1ujlA15 ILE 38 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 1ujlA15 ILE 38 HG12 0.08 0.07 -0.02 -0.04 1.49 1.58 1ujlA15 ILE 38 HG13 0.09 0.01 -0.05 -0.04 1.21 1.22 1ujlA15 ILE 38 HG23 0.21 0.01 -0.10 -0.04 0.93 1.01 1ujlA15 ILE 38 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1ujlA15 LYS 39 H 0.08 0.37 -0.07 -0.55 8.42 8.24 1ujlA15 LYS 39 HA 0.11 0.01 0.32 -0.75 4.32 4.01 1ujlA15 LYS 39 HB2 0.04 0.17 0.21 -0.04 1.87 2.25 1ujlA15 LYS 39 HB3 0.04 0.04 0.03 -0.04 1.79 1.86 1ujlA15 LYS 39 HG2 0.03 0.00 -0.00 -0.04 1.46 1.45 1ujlA15 LYS 39 HG3 0.04 -0.01 0.11 -0.04 1.46 1.57 1ujlA15 LYS 39 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1ujlA15 LYS 39 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1ujlA15 LYS 39 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 1ujlA15 LYS 39 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1ujlA15 ASP 40 H 0.05 0.25 -0.84 -0.55 8.40 7.31 1ujlA15 ASP 40 HA 0.02 0.10 0.67 -0.75 4.63 4.68 1ujlA15 ASP 40 HB2 0.01 0.21 0.09 -0.04 2.71 2.98 1ujlA15 ASP 40 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.59 1ujlA15 LYS 41 H 0.01 0.30 -0.07 -0.55 8.42 8.10 1ujlA15 LYS 41 HA -0.18 0.03 0.50 -0.75 4.32 3.91 1ujlA15 LYS 41 HB2 -0.12 0.16 0.23 -0.04 1.87 2.11 1ujlA15 LYS 41 HB3 -0.62 -0.03 0.08 -0.04 1.79 1.18 1ujlA15 LYS 41 HG2 -0.29 0.01 0.14 -0.04 1.46 1.27 1ujlA15 LYS 41 HG3 -0.17 -0.06 0.03 -0.04 1.46 1.22 1ujlA15 LYS 41 HD2 -1.60 0.03 -0.10 -0.04 1.69 -0.02 1ujlA15 LYS 41 HD3 -0.40 -0.02 0.01 -0.04 1.68 1.24 1ujlA15 LYS 41 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ujlA15 LYS 41 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.84 1ujlA15 TYR 42 H 0.11 0.28 -0.54 -0.55 8.29 7.58 1ujlA15 TYR 42 HA 0.01 0.20 0.65 -0.75 4.56 4.67 1ujlA15 TYR 42 HB2 0.01 -0.01 -0.03 -0.04 3.06 2.98 1ujlA15 TYR 42 HB3 0.01 -0.03 0.01 -0.04 2.98 2.92 1ujlA15 TYR 42 HD2 0.01 0.14 -0.10 -0.04 7.15 7.16 1ujlA15 TYR 42 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.71