============================================================================= 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 -33.811 22.981 -2.447 -99.200 -91.000 TRP 16 1.040 -20.219 8.948 -0.421 -99.200 -91.000 TRP6 16 1.020 -17.903 8.793 -0.003 -99.200 -91.000 HIS 18 0.900 -23.768 4.972 4.102 -99.200 -91.000 TYR 28 0.840 -16.989 -4.679 9.577 -99.200 -91.000 TYR 42 0.840 -22.514 -16.236 16.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA17 ALA 1 HA -0.00 -0.05 0.16 -0.75 4.34 3.70 1ujlA17 ALA 1 HB3 -0.00 0.00 0.03 -0.04 1.41 1.41 1ujlA17 ILE 2 H -0.00 0.14 0.13 -0.55 8.25 7.96 1ujlA17 ILE 2 HA -0.01 0.16 0.95 -0.75 4.18 4.53 1ujlA17 ILE 2 HB -0.01 0.01 0.03 -0.04 1.89 1.89 1ujlA17 ILE 2 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.42 1ujlA17 ILE 2 HG13 -0.01 0.10 -0.42 -0.04 1.21 0.84 1ujlA17 ILE 2 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.93 1ujlA17 ILE 2 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1ujlA17 GLY 3 H -0.01 -0.03 0.18 -0.55 8.43 8.03 1ujlA17 GLY 3 HA2 -0.00 0.04 0.28 -0.51 4.01 3.81 1ujlA17 GLY 3 HA3 -0.00 0.22 0.84 -0.51 4.01 4.56 1ujlA17 ASN 4 H -0.01 0.03 0.10 -0.55 8.53 8.11 1ujlA17 ASN 4 HA 0.00 0.09 0.40 -0.75 4.76 4.50 1ujlA17 ASN 4 HB2 0.00 0.07 -0.48 -0.04 2.88 2.43 1ujlA17 ASN 4 HB3 0.00 -0.06 0.00 -0.04 2.79 2.70 1ujlA17 ASN 4 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 1ujlA17 ASN 4 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 1ujlA17 MET 5 H -0.03 0.11 0.13 -0.55 8.47 8.14 1ujlA17 MET 5 HA -0.13 -0.01 0.42 -0.75 4.52 4.05 1ujlA17 MET 5 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 1ujlA17 MET 5 HB3 -0.04 -0.02 0.20 -0.04 2.03 2.13 1ujlA17 MET 5 HG2 -0.05 -0.01 -0.21 -0.04 2.63 2.33 1ujlA17 MET 5 HG3 -0.10 0.02 -0.15 -0.04 2.56 2.29 1ujlA17 MET 5 HE3 -0.04 0.00 -0.04 -0.04 2.10 1.99 1ujlA17 GLU 6 H -0.19 0.04 0.25 -0.55 8.60 8.16 1ujlA17 GLU 6 HA -0.05 0.06 0.47 -0.75 4.29 4.01 1ujlA17 GLU 6 HB2 -0.03 0.21 -0.36 -0.04 2.09 1.87 1ujlA17 GLU 6 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 1ujlA17 GLU 6 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1ujlA17 GLU 6 HG3 -0.02 -0.01 0.15 -0.04 2.34 2.41 1ujlA17 GLN 7 H -0.10 0.04 0.21 -0.55 8.47 8.07 1ujlA17 GLN 7 HA 0.02 0.20 0.62 -0.75 4.36 4.45 1ujlA17 GLN 7 HB2 0.18 -0.04 0.12 -0.04 2.15 2.37 1ujlA17 GLN 7 HB3 0.34 0.03 -0.11 -0.04 2.02 2.24 1ujlA17 GLN 7 HG2 0.10 0.02 0.01 -0.04 2.40 2.49 1ujlA17 GLN 7 HG3 0.06 0.06 0.09 -0.04 2.39 2.56 1ujlA17 GLN 7 HE21 0.03 0.03 -0.00 -0.04 6.97 6.98 1ujlA17 GLN 7 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 1ujlA17 PRO 8 HA 0.02 0.02 0.47 -0.51 4.44 4.44 1ujlA17 PRO 8 HB2 0.05 0.05 0.09 -0.04 2.28 2.43 1ujlA17 PRO 8 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1ujlA17 PRO 8 HG2 0.06 0.05 0.17 -0.04 2.03 2.27 1ujlA17 PRO 8 HG3 0.03 0.05 0.11 -0.04 2.03 2.19 1ujlA17 PRO 8 HD2 0.08 0.08 0.18 -0.04 3.68 3.99 1ujlA17 PRO 8 HD3 0.03 0.18 0.23 -0.04 3.65 4.04 1ujlA17 HIS 9 H 0.05 0.15 0.24 -0.55 8.41 8.31 1ujlA17 HIS 9 HA 0.00 0.24 0.78 -0.75 4.63 4.90 1ujlA17 HIS 9 HB2 0.00 -0.12 0.12 -0.04 3.26 3.22 1ujlA17 HIS 9 HB3 0.00 0.03 -0.05 -0.04 3.20 3.14 1ujlA17 HIS 9 HD2 0.00 -0.08 -1.01 -0.04 6.97 5.84 1ujlA17 HIS 9 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 1ujlA17 MET 10 H 0.08 0.03 0.12 -0.55 8.47 8.15 1ujlA17 MET 10 HA 0.03 -0.02 0.36 -0.75 4.52 4.14 1ujlA17 MET 10 HB2 0.04 0.18 -0.45 -0.04 2.15 1.88 1ujlA17 MET 10 HB3 0.03 0.00 0.22 -0.04 2.03 2.23 1ujlA17 MET 10 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 1ujlA17 MET 10 HG3 0.02 0.02 -0.10 -0.04 2.56 2.45 1ujlA17 MET 10 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1ujlA17 ASP 11 H 0.05 0.10 -0.00 -0.55 8.40 8.00 1ujlA17 ASP 11 HA 0.03 0.28 0.85 -0.75 4.63 5.04 1ujlA17 ASP 11 HB2 0.03 0.02 0.17 -0.04 2.71 2.90 1ujlA17 ASP 11 HB3 0.05 0.07 -0.09 -0.04 2.70 2.69 1ujlA17 SER 12 H 0.03 0.13 -0.32 -0.55 8.46 7.76 1ujlA17 SER 12 HA 0.03 0.24 0.88 -0.75 4.49 4.89 1ujlA17 SER 12 HB2 0.01 0.05 0.22 -0.04 3.95 4.19 1ujlA17 SER 12 HB3 0.02 0.06 0.03 -0.04 3.93 4.00 1ujlA17 ARG 13 H 0.03 0.16 -0.32 -0.55 8.46 7.77 1ujlA17 ARG 13 HA -0.01 0.25 0.81 -0.75 4.34 4.64 1ujlA17 ARG 13 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 1ujlA17 ARG 13 HB3 0.02 0.03 0.14 -0.04 1.80 1.94 1ujlA17 ARG 13 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 1ujlA17 ARG 13 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.61 1ujlA17 ARG 13 HD2 -0.01 0.05 0.00 -0.04 3.22 3.21 1ujlA17 ARG 13 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1ujlA17 ILE 14 H 0.03 0.24 -0.41 -0.55 8.25 7.56 1ujlA17 ILE 14 HA 0.15 0.05 0.58 -0.75 4.18 4.21 1ujlA17 ILE 14 HB 0.12 0.05 0.02 -0.04 1.89 2.03 1ujlA17 ILE 14 HG12 0.11 0.03 -0.09 -0.04 1.49 1.50 1ujlA17 ILE 14 HG13 0.07 -0.00 -0.10 -0.04 1.21 1.14 1ujlA17 ILE 14 HG23 0.50 -0.03 0.01 -0.04 0.93 1.38 1ujlA17 ILE 14 HD13 0.14 0.02 0.00 -0.04 0.88 1.00 1ujlA17 GLY 15 H 0.24 0.01 0.22 -0.55 8.43 8.36 1ujlA17 GLY 15 HA2 -0.28 0.15 0.52 -0.51 4.01 3.89 1ujlA17 GLY 15 HA3 -0.08 0.19 0.25 -0.51 4.01 3.86 1ujlA17 TRP 16 H 0.53 0.04 0.19 -0.55 7.97 8.18 1ujlA17 TRP 16 HA 0.05 0.15 0.41 -0.75 4.62 4.48 1ujlA17 TRP 16 HB2 0.03 0.07 0.06 -0.04 3.23 3.35 1ujlA17 TRP 16 HB3 0.03 0.08 0.16 -0.04 3.23 3.45 1ujlA17 TRP 16 HD1 0.04 -0.12 0.15 -0.04 7.22 7.26 1ujlA17 TRP 16 HE1 0.04 0.07 0.01 -0.04 10.20 10.28 1ujlA17 TRP 16 HE3 0.02 -0.00 -0.10 -0.04 7.59 7.47 1ujlA17 TRP 16 HZ2 0.03 0.04 -0.00 -0.04 7.44 7.47 1ujlA17 TRP 16 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 1ujlA17 TRP 16 HH2 0.01 0.04 -0.01 -0.04 7.19 7.20 1ujlA17 LEU 17 H -1.18 0.12 -0.18 -0.55 8.37 6.59 1ujlA17 LEU 17 HA -0.46 0.08 0.45 -0.75 4.35 3.67 1ujlA17 LEU 17 HB2 -0.74 0.03 -0.03 -0.04 1.64 0.86 1ujlA17 LEU 17 HB3 -0.62 0.07 0.05 -0.04 1.64 1.10 1ujlA17 LEU 17 HG -3.38 -0.07 0.02 -0.04 1.64 -1.84 1ujlA17 LEU 17 HD13 -0.90 0.01 -0.01 -0.04 0.93 -0.02 1ujlA17 LEU 17 HD23 -0.59 0.02 0.02 -0.04 0.89 0.30 1ujlA17 HIS 18 H 0.11 0.12 -0.82 -0.55 8.41 7.27 1ujlA17 HIS 18 HA -0.09 0.12 0.62 -0.75 4.63 4.52 1ujlA17 HIS 18 HB2 -0.05 0.13 0.17 -0.04 3.26 3.47 1ujlA17 HIS 18 HB3 -0.05 0.02 0.18 -0.04 3.20 3.31 1ujlA17 HIS 18 HD2 -0.05 0.03 0.01 -0.04 6.97 6.91 1ujlA17 HIS 18 HE1 -0.17 -0.02 -0.09 -0.04 7.75 7.42 1ujlA17 ASN 19 H 0.00 0.15 -0.55 -0.55 8.53 7.59 1ujlA17 ASN 19 HA 0.04 0.22 0.93 -0.75 4.76 5.19 1ujlA17 ASN 19 HB2 0.10 0.05 -0.01 -0.04 2.88 2.98 1ujlA17 ASN 19 HB3 0.09 0.00 0.10 -0.04 2.79 2.94 1ujlA17 ASN 19 HD21 0.09 -0.04 -0.02 -0.04 7.03 7.02 1ujlA17 ASN 19 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 1ujlA17 LEU 20 H 0.03 0.43 0.23 -0.55 8.37 8.51 1ujlA17 LEU 20 HA 0.03 0.09 0.44 -0.75 4.35 4.16 1ujlA17 LEU 20 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 1ujlA17 LEU 20 HB3 0.08 0.04 0.16 -0.04 1.64 1.88 1ujlA17 LEU 20 HG -0.07 -0.03 0.16 -0.04 1.64 1.67 1ujlA17 LEU 20 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 1ujlA17 LEU 20 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1ujlA17 GLY 21 H -0.04 0.16 -0.38 -0.55 8.43 7.62 1ujlA17 GLY 21 HA2 -0.04 0.01 0.43 -0.51 4.01 3.91 1ujlA17 GLY 21 HA3 -0.04 0.12 0.23 -0.51 4.01 3.80 1ujlA17 ASP 22 H -0.01 0.21 -0.42 -0.55 8.40 7.64 1ujlA17 ASP 22 HA -0.02 0.13 0.48 -0.75 4.63 4.47 1ujlA17 ASP 22 HB2 0.01 0.10 0.08 -0.04 2.71 2.85 1ujlA17 ASP 22 HB3 0.00 0.01 0.00 -0.04 2.70 2.67 1ujlA17 GLN 23 H 0.00 0.26 -0.16 -0.55 8.47 8.03 1ujlA17 GLN 23 HA 0.00 0.06 0.39 -0.75 4.36 4.06 1ujlA17 GLN 23 HB2 0.01 -0.01 0.19 -0.04 2.15 2.30 1ujlA17 GLN 23 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1ujlA17 GLN 23 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 1ujlA17 GLN 23 HG3 0.03 -0.08 -0.04 -0.04 2.39 2.26 1ujlA17 GLN 23 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.90 1ujlA17 GLN 23 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1ujlA17 ILE 24 H -0.01 0.32 -0.16 -0.55 8.25 7.85 1ujlA17 ILE 24 HA -0.01 0.15 0.69 -0.75 4.18 4.25 1ujlA17 ILE 24 HB -0.02 -0.15 0.22 -0.04 1.89 1.90 1ujlA17 ILE 24 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 1ujlA17 ILE 24 HG13 0.00 -0.05 -0.04 -0.04 1.21 1.09 1ujlA17 ILE 24 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1ujlA17 ILE 24 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1ujlA17 GLY 25 H -0.04 0.10 0.12 -0.55 8.43 8.07 1ujlA17 GLY 25 HA2 -0.06 0.15 0.34 -0.51 4.01 3.93 1ujlA17 GLY 25 HA3 -0.05 0.20 0.79 -0.51 4.01 4.44 1ujlA17 LYS 26 H -0.06 -0.06 0.02 -0.55 8.42 7.76 1ujlA17 LYS 26 HA -0.08 0.15 0.34 -0.75 4.32 3.98 1ujlA17 LYS 26 HB2 -0.05 0.02 -0.02 -0.04 1.87 1.79 1ujlA17 LYS 26 HB3 -0.04 0.04 0.07 -0.04 1.79 1.82 1ujlA17 LYS 26 HG2 -0.03 0.02 0.08 -0.04 1.46 1.48 1ujlA17 LYS 26 HG3 -0.07 -0.06 0.10 -0.04 1.46 1.40 1ujlA17 LYS 26 HD2 -0.01 -0.16 -0.07 -0.04 1.69 1.41 1ujlA17 LYS 26 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.65 1ujlA17 LYS 26 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1ujlA17 LYS 26 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ujlA17 PRO 27 HA -0.67 0.14 0.32 -0.51 4.44 3.72 1ujlA17 PRO 27 HB2 -0.10 -0.04 0.05 -0.04 2.28 2.15 1ujlA17 PRO 27 HB3 -0.21 0.05 0.03 -0.04 2.02 1.84 1ujlA17 PRO 27 HG2 -0.07 0.03 0.05 -0.04 2.03 1.99 1ujlA17 PRO 27 HG3 -0.12 0.13 0.07 -0.04 2.03 2.06 1ujlA17 PRO 27 HD2 -0.08 0.07 0.07 -0.04 3.68 3.70 1ujlA17 PRO 27 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 1ujlA17 TYR 28 H -0.31 0.84 -0.01 -0.55 8.29 8.26 1ujlA17 TYR 28 HA -0.04 -0.02 0.23 -0.75 4.56 3.98 1ujlA17 TYR 28 HB2 -0.04 -0.00 0.10 -0.04 3.06 3.07 1ujlA17 TYR 28 HB3 -0.05 0.02 0.06 -0.04 2.98 2.97 1ujlA17 TYR 28 HD2 -0.04 0.08 -0.20 -0.04 7.15 6.96 1ujlA17 TYR 28 HE2 -0.03 -0.16 -0.06 -0.04 6.85 6.56 1ujlA17 ASN 29 H 0.04 0.04 -0.27 -0.55 8.53 7.78 1ujlA17 ASN 29 HA 0.03 -0.02 0.31 -0.75 4.76 4.32 1ujlA17 ASN 29 HB2 0.03 -0.05 -0.05 -0.04 2.88 2.77 1ujlA17 ASN 29 HB3 0.06 0.18 -0.06 -0.04 2.79 2.93 1ujlA17 ASN 29 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 1ujlA17 ASN 29 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1ujlA17 SER 30 H 0.10 0.41 0.40 -0.55 8.46 8.83 1ujlA17 SER 30 HA 0.08 0.00 0.54 -0.75 4.49 4.36 1ujlA17 SER 30 HB2 0.03 0.03 -0.31 -0.04 3.95 3.67 1ujlA17 SER 30 HB3 0.03 -0.02 0.08 -0.04 3.93 3.99 1ujlA17 SER 31 H 0.17 0.01 0.09 -0.55 8.46 8.18 1ujlA17 SER 31 HA 0.02 0.15 0.69 -0.75 4.49 4.60 1ujlA17 SER 31 HB2 -0.05 0.10 -0.23 -0.04 3.95 3.73 1ujlA17 SER 31 HB3 -0.03 -0.01 -0.07 -0.04 3.93 3.79 1ujlA17 GLY 32 H 0.28 0.16 0.06 -0.55 8.43 8.39 1ujlA17 GLY 32 HA2 0.08 0.20 0.93 -0.51 4.01 4.70 1ujlA17 GLY 32 HA3 0.12 0.10 0.39 -0.51 4.01 4.11 1ujlA17 LEU 33 H 0.06 0.16 -0.13 -0.55 8.37 7.91 1ujlA17 LEU 33 HA 0.01 0.25 0.68 -0.75 4.35 4.54 1ujlA17 LEU 33 HB2 0.03 -0.09 0.09 -0.04 1.64 1.63 1ujlA17 LEU 33 HB3 0.02 -0.00 0.07 -0.04 1.64 1.69 1ujlA17 LEU 33 HG -0.00 0.03 0.04 -0.04 1.64 1.66 1ujlA17 LEU 33 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 1ujlA17 LEU 33 HD23 0.00 0.01 0.07 -0.04 0.89 0.92 1ujlA17 GLY 34 H 0.04 -0.00 -0.52 -0.55 8.43 7.40 1ujlA17 GLY 34 HA2 0.03 -0.04 0.34 -0.51 4.01 3.84 1ujlA17 GLY 34 HA3 0.05 -0.02 0.26 -0.51 4.01 3.79 1ujlA17 GLY 35 H 0.02 0.02 0.16 -0.55 8.43 8.09 1ujlA17 GLY 35 HA2 0.02 0.28 0.71 -0.51 4.01 4.50 1ujlA17 GLY 35 HA3 0.01 0.06 0.46 -0.51 4.01 4.03 1ujlA17 PRO 36 HA 0.01 0.15 0.37 -0.51 4.44 4.47 1ujlA17 PRO 36 HB2 0.00 0.07 -0.04 -0.04 2.28 2.28 1ujlA17 PRO 36 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1ujlA17 PRO 36 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 1ujlA17 PRO 36 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1ujlA17 PRO 36 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 1ujlA17 PRO 36 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 1ujlA17 SER 37 H 0.01 0.05 -0.26 -0.55 8.46 7.71 1ujlA17 SER 37 HA -0.01 0.14 0.34 -0.75 4.49 4.21 1ujlA17 SER 37 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1ujlA17 SER 37 HB3 0.03 -0.09 0.05 -0.04 3.93 3.87 1ujlA17 ILE 38 H 0.05 0.04 -0.23 -0.55 8.25 7.56 1ujlA17 ILE 38 HA 0.13 0.10 0.41 -0.75 4.18 4.06 1ujlA17 ILE 38 HB 0.10 0.10 -0.02 -0.04 1.89 2.03 1ujlA17 ILE 38 HG12 0.24 0.06 -0.00 -0.04 1.49 1.75 1ujlA17 ILE 38 HG13 0.10 -0.12 -0.01 -0.04 1.21 1.14 1ujlA17 ILE 38 HG23 0.25 0.02 -0.14 -0.04 0.93 1.02 1ujlA17 ILE 38 HD13 0.07 0.03 0.01 -0.04 0.88 0.96 1ujlA17 LYS 39 H 0.07 0.40 -0.19 -0.55 8.42 8.15 1ujlA17 LYS 39 HA 0.10 0.08 0.30 -0.75 4.32 4.04 1ujlA17 LYS 39 HB2 0.03 0.04 0.11 -0.04 1.87 2.02 1ujlA17 LYS 39 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1ujlA17 LYS 39 HG2 0.04 0.05 0.06 -0.04 1.46 1.57 1ujlA17 LYS 39 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 1ujlA17 LYS 39 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 1ujlA17 LYS 39 HD3 0.05 0.04 0.05 -0.04 1.68 1.77 1ujlA17 LYS 39 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1ujlA17 LYS 39 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1ujlA17 ASP 40 H 0.02 0.19 -0.90 -0.55 8.40 7.16 1ujlA17 ASP 40 HA -0.00 0.11 0.75 -0.75 4.63 4.73 1ujlA17 ASP 40 HB2 -0.02 0.19 0.15 -0.04 2.71 2.99 1ujlA17 ASP 40 HB3 -0.03 -0.10 0.06 -0.04 2.70 2.59 1ujlA17 LYS 41 H -0.08 0.26 -0.07 -0.55 8.42 7.97 1ujlA17 LYS 41 HA -0.26 0.01 0.50 -0.75 4.32 3.81 1ujlA17 LYS 41 HB2 -0.25 0.09 0.21 -0.04 1.87 1.88 1ujlA17 LYS 41 HB3 -1.39 -0.01 0.02 -0.04 1.79 0.36 1ujlA17 LYS 41 HG2 -0.34 -0.06 0.01 -0.04 1.46 1.02 1ujlA17 LYS 41 HG3 -0.39 -0.00 0.12 -0.04 1.46 1.15 1ujlA17 LYS 41 HD2 -0.12 -0.05 0.00 -0.04 1.69 1.49 1ujlA17 LYS 41 HD3 -0.14 0.04 0.00 -0.04 1.68 1.54 1ujlA17 LYS 41 HE2 -0.05 -0.07 -0.05 -0.04 2.99 2.78 1ujlA17 LYS 41 HE3 -0.07 0.26 -0.13 -0.04 2.99 3.00 1ujlA17 TYR 42 H -0.01 0.37 -0.50 -0.55 8.29 7.59 1ujlA17 TYR 42 HA 0.00 0.18 0.55 -0.75 4.56 4.54 1ujlA17 TYR 42 HB2 0.00 0.00 -0.03 -0.04 3.06 3.00 1ujlA17 TYR 42 HB3 0.00 -0.02 0.01 -0.04 2.98 2.93 1ujlA17 TYR 42 HD2 0.00 0.11 -0.09 -0.04 7.15 7.14 1ujlA17 TYR 42 HE2 0.01 -0.08 -0.03 -0.04 6.85 6.70