============================================================================= 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 -39.470 11.774 -2.772 -99.200 -91.000 TRP 16 1.040 -20.405 9.129 -0.400 -99.200 -91.000 TRP6 16 1.020 -18.092 9.045 0.056 -99.200 -91.000 HIS 18 0.900 -23.305 4.740 4.846 -99.200 -91.000 TYR 28 0.840 -10.629 -9.238 8.297 -99.200 -91.000 TYR 42 0.840 3.561 -7.116 -5.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA1 ALA 1 HA 0.01 -0.08 0.23 -0.75 4.34 3.74 1ujlA1 ALA 1 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1ujlA1 ILE 2 H 0.01 0.08 0.10 -0.55 8.25 7.89 1ujlA1 ILE 2 HA 0.01 0.11 0.66 -0.75 4.18 4.20 1ujlA1 ILE 2 HB 0.01 0.03 0.04 -0.04 1.89 1.92 1ujlA1 ILE 2 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1ujlA1 ILE 2 HG13 0.01 0.03 -0.01 -0.04 1.21 1.20 1ujlA1 ILE 2 HG23 0.01 -0.01 0.01 -0.04 0.93 0.91 1ujlA1 ILE 2 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 1ujlA1 GLY 3 H 0.02 -0.02 0.16 -0.55 8.43 8.04 1ujlA1 GLY 3 HA2 0.03 0.08 0.41 -0.51 4.01 4.03 1ujlA1 GLY 3 HA3 0.02 0.15 0.34 -0.51 4.01 4.02 1ujlA1 ASN 4 H 0.03 0.10 0.13 -0.55 8.53 8.24 1ujlA1 ASN 4 HA 0.13 0.25 0.86 -0.75 4.76 5.25 1ujlA1 ASN 4 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 1ujlA1 ASN 4 HB3 0.05 0.00 0.19 -0.04 2.79 2.99 1ujlA1 ASN 4 HD21 0.02 -0.01 0.01 -0.04 7.03 7.02 1ujlA1 ASN 4 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1ujlA1 MET 5 H 0.06 0.06 -0.50 -0.55 8.47 7.55 1ujlA1 MET 5 HA 0.01 0.04 0.31 -0.75 4.52 4.13 1ujlA1 MET 5 HB2 0.03 0.00 0.00 -0.04 2.15 2.14 1ujlA1 MET 5 HB3 -0.01 0.06 -0.16 -0.04 2.03 1.87 1ujlA1 MET 5 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1ujlA1 MET 5 HG3 0.00 0.04 -0.01 -0.04 2.56 2.55 1ujlA1 MET 5 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 1ujlA1 GLU 6 H -0.03 0.10 0.10 -0.55 8.60 8.22 1ujlA1 GLU 6 HA -0.09 0.14 0.49 -0.75 4.29 4.08 1ujlA1 GLU 6 HB2 -0.05 0.02 0.18 -0.04 2.09 2.19 1ujlA1 GLU 6 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 1ujlA1 GLU 6 HG2 -0.03 -0.04 0.13 -0.04 2.34 2.36 1ujlA1 GLU 6 HG3 -0.04 0.01 0.10 -0.04 2.34 2.36 1ujlA1 GLN 7 H -0.40 0.74 0.18 -0.55 8.47 8.45 1ujlA1 GLN 7 HA -0.16 0.18 0.70 -0.75 4.36 4.32 1ujlA1 GLN 7 HB2 -0.38 0.07 -0.05 -0.04 2.15 1.76 1ujlA1 GLN 7 HB3 -0.40 0.01 -0.10 -0.04 2.02 1.48 1ujlA1 GLN 7 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 1ujlA1 GLN 7 HG3 -0.06 0.02 -0.04 -0.04 2.39 2.27 1ujlA1 GLN 7 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.81 1ujlA1 GLN 7 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.56 1ujlA1 PRO 8 HA -0.05 -0.04 0.44 -0.51 4.44 4.28 1ujlA1 PRO 8 HB2 0.02 -0.00 0.24 -0.04 2.28 2.50 1ujlA1 PRO 8 HB3 -0.01 0.15 0.26 -0.04 2.02 2.37 1ujlA1 PRO 8 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1ujlA1 PRO 8 HG3 -0.00 0.07 0.14 -0.04 2.03 2.19 1ujlA1 PRO 8 HD2 -0.05 0.08 0.14 -0.04 3.68 3.82 1ujlA1 PRO 8 HD3 -0.06 0.15 0.19 -0.04 3.65 3.89 1ujlA1 HIS 9 H -0.13 0.70 0.21 -0.55 8.41 8.65 1ujlA1 HIS 9 HA 0.00 0.18 0.70 -0.75 4.63 4.77 1ujlA1 HIS 9 HB2 0.00 -0.03 0.13 -0.04 3.26 3.33 1ujlA1 HIS 9 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1ujlA1 HIS 9 HD2 0.00 0.05 -0.45 -0.04 6.97 6.53 1ujlA1 HIS 9 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1ujlA1 MET 10 H 0.07 0.15 0.10 -0.55 8.47 8.23 1ujlA1 MET 10 HA 0.04 0.25 0.81 -0.75 4.52 4.87 1ujlA1 MET 10 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 1ujlA1 MET 10 HB3 0.03 0.02 0.21 -0.04 2.03 2.25 1ujlA1 MET 10 HG2 0.06 0.03 -0.35 -0.04 2.63 2.33 1ujlA1 MET 10 HG3 0.04 -0.01 -0.03 -0.04 2.56 2.52 1ujlA1 MET 10 HE3 0.02 0.02 -0.01 -0.04 2.10 2.08 1ujlA1 ASP 11 H 0.02 0.05 -0.32 -0.55 8.40 7.60 1ujlA1 ASP 11 HA 0.01 0.24 0.94 -0.75 4.63 5.07 1ujlA1 ASP 11 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.63 1ujlA1 ASP 11 HB3 -0.01 0.02 0.07 -0.04 2.70 2.75 1ujlA1 SER 12 H 0.01 0.21 0.11 -0.55 8.46 8.23 1ujlA1 SER 12 HA 0.02 0.08 0.32 -0.75 4.49 4.16 1ujlA1 SER 12 HB2 0.02 0.15 -0.47 -0.04 3.95 3.61 1ujlA1 SER 12 HB3 0.03 -0.02 -0.18 -0.04 3.93 3.71 1ujlA1 ARG 13 H 0.04 0.04 0.15 -0.55 8.46 8.14 1ujlA1 ARG 13 HA 0.03 0.24 0.91 -0.75 4.34 4.76 1ujlA1 ARG 13 HB2 0.04 -0.03 0.10 -0.04 1.90 1.96 1ujlA1 ARG 13 HB3 0.06 0.00 0.06 -0.04 1.80 1.88 1ujlA1 ARG 13 HG2 0.03 0.04 0.11 -0.04 1.67 1.82 1ujlA1 ARG 13 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1ujlA1 ARG 13 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.16 1ujlA1 ARG 13 HD3 0.06 0.09 -0.06 -0.04 3.22 3.26 1ujlA1 ILE 14 H 0.09 -0.05 0.14 -0.55 8.25 7.88 1ujlA1 ILE 14 HA 0.30 -0.03 0.35 -0.75 4.18 4.05 1ujlA1 ILE 14 HB 0.07 0.01 -0.18 -0.04 1.89 1.75 1ujlA1 ILE 14 HG12 0.08 -0.05 0.12 -0.04 1.49 1.59 1ujlA1 ILE 14 HG13 0.38 -0.04 0.15 -0.04 1.21 1.66 1ujlA1 ILE 14 HG23 -0.05 0.10 -0.10 -0.04 0.93 0.85 1ujlA1 ILE 14 HD13 0.12 0.03 0.00 -0.04 0.88 1.00 1ujlA1 GLY 15 H -0.00 0.11 0.18 -0.55 8.43 8.17 1ujlA1 GLY 15 HA2 -0.38 0.01 0.35 -0.51 4.01 3.48 1ujlA1 GLY 15 HA3 -0.11 0.32 0.54 -0.51 4.01 4.25 1ujlA1 TRP 16 H 0.34 0.05 -0.24 -0.55 7.97 7.58 1ujlA1 TRP 16 HA 0.04 0.17 0.29 -0.75 4.62 4.37 1ujlA1 TRP 16 HB2 0.03 0.06 -0.00 -0.04 3.23 3.28 1ujlA1 TRP 16 HB3 0.02 0.08 0.05 -0.04 3.23 3.33 1ujlA1 TRP 16 HD1 0.02 -0.08 0.06 -0.04 7.22 7.17 1ujlA1 TRP 16 HE1 0.02 0.05 0.05 -0.04 10.20 10.28 1ujlA1 TRP 16 HE3 0.02 0.01 -0.13 -0.04 7.59 7.45 1ujlA1 TRP 16 HZ2 0.02 0.04 0.01 -0.04 7.44 7.47 1ujlA1 TRP 16 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.11 1ujlA1 TRP 16 HH2 0.01 0.04 -0.00 -0.04 7.19 7.20 1ujlA1 LEU 17 H -0.91 0.07 -0.24 -0.55 8.37 6.74 1ujlA1 LEU 17 HA -0.23 0.10 0.46 -0.75 4.35 3.92 1ujlA1 LEU 17 HB2 -0.48 -0.00 0.01 -0.04 1.64 1.12 1ujlA1 LEU 17 HB3 -0.45 0.07 0.05 -0.04 1.64 1.27 1ujlA1 LEU 17 HG -2.40 -0.07 0.01 -0.04 1.64 -0.86 1ujlA1 LEU 17 HD13 -1.07 0.01 0.02 -0.04 0.93 -0.16 1ujlA1 LEU 17 HD23 -0.38 0.02 0.01 -0.04 0.89 0.50 1ujlA1 HIS 18 H 0.13 0.17 -0.68 -0.55 8.41 7.49 1ujlA1 HIS 18 HA -0.08 0.11 0.63 -0.75 4.63 4.52 1ujlA1 HIS 18 HB2 -0.07 0.16 0.19 -0.04 3.26 3.51 1ujlA1 HIS 18 HB3 -0.05 0.02 0.20 -0.04 3.20 3.33 1ujlA1 HIS 18 HD2 -0.06 0.05 0.02 -0.04 6.97 6.93 1ujlA1 HIS 18 HE1 -0.22 -0.01 -0.02 -0.04 7.75 7.46 1ujlA1 ASN 19 H 0.03 0.10 -0.63 -0.55 8.53 7.49 1ujlA1 ASN 19 HA 0.05 0.21 0.90 -0.75 4.76 5.17 1ujlA1 ASN 19 HB2 0.10 0.08 -0.10 -0.04 2.88 2.92 1ujlA1 ASN 19 HB3 0.10 0.02 0.10 -0.04 2.79 2.96 1ujlA1 ASN 19 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.00 1ujlA1 ASN 19 HD22 0.06 0.01 -0.03 -0.04 7.74 7.73 1ujlA1 LEU 20 H 0.06 0.44 0.20 -0.55 8.37 8.53 1ujlA1 LEU 20 HA 0.05 0.08 0.41 -0.75 4.35 4.14 1ujlA1 LEU 20 HB2 0.05 0.04 0.06 -0.04 1.64 1.75 1ujlA1 LEU 20 HB3 0.10 0.03 0.13 -0.04 1.64 1.86 1ujlA1 LEU 20 HG 0.00 -0.07 0.19 -0.04 1.64 1.72 1ujlA1 LEU 20 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 1ujlA1 LEU 20 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 1ujlA1 GLY 21 H -0.02 0.12 -0.46 -0.55 8.43 7.53 1ujlA1 GLY 21 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1ujlA1 GLY 21 HA3 -0.04 0.09 0.19 -0.51 4.01 3.74 1ujlA1 ASP 22 H 0.01 0.23 -0.32 -0.55 8.40 7.77 1ujlA1 ASP 22 HA 0.01 0.09 0.50 -0.75 4.63 4.47 1ujlA1 ASP 22 HB2 0.01 -0.03 0.02 -0.04 2.71 2.66 1ujlA1 ASP 22 HB3 0.02 0.09 0.04 -0.04 2.70 2.80 1ujlA1 GLN 23 H 0.02 0.27 -0.17 -0.55 8.47 8.05 1ujlA1 GLN 23 HA 0.02 0.03 0.35 -0.75 4.36 4.01 1ujlA1 GLN 23 HB2 0.03 -0.06 0.16 -0.04 2.15 2.24 1ujlA1 GLN 23 HB3 0.03 0.00 -0.05 -0.04 2.02 1.96 1ujlA1 GLN 23 HG2 0.04 -0.07 -0.05 -0.04 2.40 2.29 1ujlA1 GLN 23 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 1ujlA1 GLN 23 HE21 0.02 0.04 -0.05 -0.04 6.97 6.93 1ujlA1 GLN 23 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 1ujlA1 ILE 24 H 0.02 0.37 -0.28 -0.55 8.25 7.80 1ujlA1 ILE 24 HA 0.02 0.12 0.80 -0.75 4.18 4.36 1ujlA1 ILE 24 HB 0.02 -0.05 0.15 -0.04 1.89 1.96 1ujlA1 ILE 24 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.42 1ujlA1 ILE 24 HG13 0.03 -0.12 -0.14 -0.04 1.21 0.93 1ujlA1 ILE 24 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 1ujlA1 ILE 24 HD13 0.03 0.02 0.00 -0.04 0.88 0.89 1ujlA1 GLY 25 H 0.01 0.12 0.02 -0.55 8.43 8.03 1ujlA1 GLY 25 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1ujlA1 GLY 25 HA3 0.02 0.15 0.77 -0.51 4.01 4.45 1ujlA1 LYS 26 H 0.01 0.20 0.04 -0.55 8.42 8.12 1ujlA1 LYS 26 HA 0.02 0.17 0.93 -0.75 4.32 4.69 1ujlA1 LYS 26 HB2 -0.02 0.04 -0.02 -0.04 1.87 1.84 1ujlA1 LYS 26 HB3 -0.01 0.03 0.21 -0.04 1.79 1.98 1ujlA1 LYS 26 HG2 -0.03 -0.19 0.07 -0.04 1.46 1.27 1ujlA1 LYS 26 HG3 -0.03 0.03 0.09 -0.04 1.46 1.51 1ujlA1 LYS 26 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 1ujlA1 LYS 26 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1ujlA1 LYS 26 HE2 -0.05 0.06 -0.05 -0.04 2.99 2.91 1ujlA1 LYS 26 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.86 1ujlA1 PRO 27 HA 0.05 0.10 0.42 -0.51 4.44 4.51 1ujlA1 PRO 27 HB2 0.05 0.06 -0.06 -0.04 2.28 2.28 1ujlA1 PRO 27 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 1ujlA1 PRO 27 HG2 0.31 -0.00 -0.01 -0.04 2.03 2.29 1ujlA1 PRO 27 HG3 0.08 0.10 -0.01 -0.04 2.03 2.16 1ujlA1 PRO 27 HD2 0.10 0.18 -0.01 -0.04 3.68 3.91 1ujlA1 PRO 27 HD3 0.06 0.13 -0.24 -0.04 3.65 3.56 1ujlA1 TYR 28 H 0.29 0.05 -0.23 -0.55 8.29 7.85 1ujlA1 TYR 28 HA -0.01 0.15 0.43 -0.75 4.56 4.38 1ujlA1 TYR 28 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 1ujlA1 TYR 28 HB3 -0.01 0.07 -0.29 -0.04 2.98 2.71 1ujlA1 TYR 28 HD2 -0.01 -0.08 -0.08 -0.04 7.15 6.95 1ujlA1 TYR 28 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 1ujlA1 ASN 29 H -0.02 0.09 -0.15 -0.55 8.53 7.91 1ujlA1 ASN 29 HA -0.10 -0.04 0.37 -0.75 4.76 4.24 1ujlA1 ASN 29 HB2 -0.08 -0.00 -0.02 -0.04 2.88 2.73 1ujlA1 ASN 29 HB3 -0.15 0.18 -0.10 -0.04 2.79 2.69 1ujlA1 ASN 29 HD21 -0.11 0.07 0.04 -0.04 7.03 6.99 1ujlA1 ASN 29 HD22 -0.09 -0.04 -0.01 -0.04 7.74 7.56 1ujlA1 SER 30 H -0.12 0.17 0.00 -0.55 8.46 7.97 1ujlA1 SER 30 HA -0.24 0.18 0.76 -0.75 4.49 4.44 1ujlA1 SER 30 HB2 -0.30 -0.08 -0.26 -0.04 3.95 3.27 1ujlA1 SER 30 HB3 0.01 0.04 0.19 -0.04 3.93 4.14 1ujlA1 SER 31 H -0.09 0.07 -0.06 -0.55 8.46 7.83 1ujlA1 SER 31 HA -0.03 -0.01 0.34 -0.75 4.49 4.04 1ujlA1 SER 31 HB2 -0.02 0.21 -0.38 -0.04 3.95 3.72 1ujlA1 SER 31 HB3 -0.01 -0.12 0.09 -0.04 3.93 3.86 1ujlA1 GLY 32 H -0.00 0.09 0.04 -0.55 8.43 8.01 1ujlA1 GLY 32 HA2 0.01 0.30 0.77 -0.51 4.01 4.58 1ujlA1 GLY 32 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1ujlA1 LEU 33 H 0.01 0.14 -0.02 -0.55 8.37 7.95 1ujlA1 LEU 33 HA 0.02 0.12 0.55 -0.75 4.35 4.28 1ujlA1 LEU 33 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1ujlA1 LEU 33 HB3 0.02 0.00 -0.11 -0.04 1.64 1.51 1ujlA1 LEU 33 HG 0.02 0.02 0.05 -0.04 1.64 1.69 1ujlA1 LEU 33 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 1ujlA1 LEU 33 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1ujlA1 GLY 34 H 0.02 0.15 0.07 -0.55 8.43 8.12 1ujlA1 GLY 34 HA2 0.02 0.22 0.89 -0.51 4.01 4.63 1ujlA1 GLY 34 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 1ujlA1 GLY 35 H 0.03 0.28 -0.16 -0.55 8.43 8.03 1ujlA1 GLY 35 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 1ujlA1 GLY 35 HA3 0.03 0.07 0.44 -0.51 4.01 4.04 1ujlA1 PRO 36 HA 0.03 0.13 0.38 -0.51 4.44 4.47 1ujlA1 PRO 36 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1ujlA1 PRO 36 HB3 0.02 0.12 0.08 -0.04 2.02 2.19 1ujlA1 PRO 36 HG2 0.02 0.11 0.09 -0.04 2.03 2.20 1ujlA1 PRO 36 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1ujlA1 PRO 36 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 1ujlA1 PRO 36 HD3 0.02 0.05 0.19 -0.04 3.65 3.87 1ujlA1 SER 37 H 0.02 0.14 -0.12 -0.55 8.46 7.95 1ujlA1 SER 37 HA -0.00 0.13 0.35 -0.75 4.49 4.21 1ujlA1 SER 37 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 1ujlA1 SER 37 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 1ujlA1 ILE 38 H 0.05 0.06 -0.35 -0.55 8.25 7.46 1ujlA1 ILE 38 HA 0.16 0.11 0.43 -0.75 4.18 4.11 1ujlA1 ILE 38 HB 0.10 0.08 0.14 -0.04 1.89 2.16 1ujlA1 ILE 38 HG12 0.09 0.05 0.02 -0.04 1.49 1.61 1ujlA1 ILE 38 HG13 0.10 -0.02 -0.01 -0.04 1.21 1.24 1ujlA1 ILE 38 HG23 0.26 0.00 -0.09 -0.04 0.93 1.06 1ujlA1 ILE 38 HD13 0.05 0.02 0.07 -0.04 0.88 0.98 1ujlA1 LYS 39 H 0.08 0.53 0.03 -0.55 8.42 8.50 1ujlA1 LYS 39 HA 0.12 -0.01 0.32 -0.75 4.32 3.99 1ujlA1 LYS 39 HB2 0.05 0.05 0.10 -0.04 1.87 2.03 1ujlA1 LYS 39 HB3 0.04 0.09 -0.03 -0.04 1.79 1.84 1ujlA1 LYS 39 HG2 0.05 0.03 0.06 -0.04 1.46 1.55 1ujlA1 LYS 39 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 1ujlA1 LYS 39 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1ujlA1 LYS 39 HD3 0.04 0.05 -0.02 -0.04 1.68 1.70 1ujlA1 LYS 39 HE2 0.02 0.08 -0.02 -0.04 2.99 3.03 1ujlA1 LYS 39 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1ujlA1 ASP 40 H 0.02 0.27 -0.78 -0.55 8.40 7.36 1ujlA1 ASP 40 HA 0.00 0.11 0.64 -0.75 4.63 4.62 1ujlA1 ASP 40 HB2 -0.02 0.09 0.10 -0.04 2.71 2.84 1ujlA1 ASP 40 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 1ujlA1 LYS 41 H -0.09 0.32 -0.05 -0.55 8.42 8.05 1ujlA1 LYS 41 HA -0.27 0.03 0.52 -0.75 4.32 3.85 1ujlA1 LYS 41 HB2 -0.26 0.12 0.27 -0.04 1.87 1.96 1ujlA1 LYS 41 HB3 -1.48 -0.06 0.01 -0.04 1.79 0.22 1ujlA1 LYS 41 HG2 -0.41 -0.05 0.06 -0.04 1.46 1.02 1ujlA1 LYS 41 HG3 -0.25 0.01 0.10 -0.04 1.46 1.28 1ujlA1 LYS 41 HD2 -0.08 -0.06 -0.06 -0.04 1.69 1.44 1ujlA1 LYS 41 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.50 1ujlA1 LYS 41 HE2 -0.07 0.29 0.02 -0.04 2.99 3.18 1ujlA1 LYS 41 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.78 1ujlA1 TYR 42 H -0.02 0.24 -0.56 -0.55 8.29 7.39 1ujlA1 TYR 42 HA 0.00 0.17 0.51 -0.75 4.56 4.49 1ujlA1 TYR 42 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.96 1ujlA1 TYR 42 HB3 0.00 -0.03 0.01 -0.04 2.98 2.93 1ujlA1 TYR 42 HD2 0.00 0.07 -0.12 -0.04 7.15 7.07 1ujlA1 TYR 42 HE2 0.00 -0.07 -0.03 -0.04 6.85 6.71