============================================================================= 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 -41.684 5.341 0.176 -99.200 -91.000 TRP 16 1.040 -19.861 8.742 0.018 -99.200 -91.000 TRP6 16 1.020 -17.557 8.447 0.427 -99.200 -91.000 HIS 18 0.900 -23.709 4.814 4.238 -99.200 -91.000 TYR 28 0.840 -15.048 -1.107 10.590 -99.200 -91.000 TYR 42 0.840 2.061 11.496 11.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA6 ALA 1 HA 0.00 -0.11 0.23 -0.75 4.34 3.71 1ujlA6 ALA 1 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1ujlA6 ILE 2 H 0.00 0.08 0.11 -0.55 8.25 7.89 1ujlA6 ILE 2 HA 0.00 0.17 0.70 -0.75 4.18 4.30 1ujlA6 ILE 2 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 1ujlA6 ILE 2 HG12 0.01 -0.00 0.04 -0.04 1.49 1.49 1ujlA6 ILE 2 HG13 0.01 0.00 0.01 -0.04 1.21 1.19 1ujlA6 ILE 2 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 1ujlA6 ILE 2 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 1ujlA6 GLY 3 H 0.00 0.20 0.08 -0.55 8.43 8.16 1ujlA6 GLY 3 HA2 -0.01 0.19 0.74 -0.51 4.01 4.42 1ujlA6 GLY 3 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1ujlA6 ASN 4 H -0.00 0.17 -0.31 -0.55 8.53 7.84 1ujlA6 ASN 4 HA -0.01 0.26 0.85 -0.75 4.76 5.11 1ujlA6 ASN 4 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 1ujlA6 ASN 4 HB3 0.02 -0.01 -0.10 -0.04 2.79 2.66 1ujlA6 ASN 4 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.98 1ujlA6 ASN 4 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 1ujlA6 MET 5 H -0.02 0.03 0.06 -0.55 8.47 7.99 1ujlA6 MET 5 HA -0.08 -0.03 0.38 -0.75 4.52 4.04 1ujlA6 MET 5 HB2 -0.02 0.01 0.20 -0.04 2.15 2.30 1ujlA6 MET 5 HB3 -0.03 0.05 0.19 -0.04 2.03 2.21 1ujlA6 MET 5 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 1ujlA6 MET 5 HG3 -0.01 0.03 0.05 -0.04 2.56 2.58 1ujlA6 MET 5 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1ujlA6 GLU 6 H -0.15 0.09 0.39 -0.55 8.60 8.38 1ujlA6 GLU 6 HA -0.07 0.01 0.33 -0.75 4.29 3.81 1ujlA6 GLU 6 HB2 -0.04 0.12 -0.56 -0.04 2.09 1.56 1ujlA6 GLU 6 HB3 -0.04 0.00 0.04 -0.04 1.99 1.94 1ujlA6 GLU 6 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.33 1ujlA6 GLU 6 HG3 -0.03 -0.02 0.13 -0.04 2.34 2.38 1ujlA6 GLN 7 H -0.25 0.07 0.23 -0.55 8.47 7.97 1ujlA6 GLN 7 HA -0.09 0.25 0.82 -0.75 4.36 4.59 1ujlA6 GLN 7 HB2 -0.21 0.01 -0.12 -0.04 2.15 1.79 1ujlA6 GLN 7 HB3 -0.49 -0.04 -0.11 -0.04 2.02 1.34 1ujlA6 GLN 7 HG2 0.07 0.02 0.01 -0.04 2.40 2.45 1ujlA6 GLN 7 HG3 -0.02 0.08 0.13 -0.04 2.39 2.55 1ujlA6 GLN 7 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1ujlA6 GLN 7 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1ujlA6 PRO 8 HA 0.01 -0.02 0.35 -0.51 4.44 4.26 1ujlA6 PRO 8 HB2 0.04 0.06 0.15 -0.04 2.28 2.49 1ujlA6 PRO 8 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1ujlA6 PRO 8 HG2 0.06 0.05 0.13 -0.04 2.03 2.23 1ujlA6 PRO 8 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 1ujlA6 PRO 8 HD2 0.01 0.13 0.21 -0.04 3.68 3.98 1ujlA6 PRO 8 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 1ujlA6 HIS 9 H 0.05 0.20 0.41 -0.55 8.41 8.51 1ujlA6 HIS 9 HA -0.00 0.25 0.91 -0.75 4.63 5.04 1ujlA6 HIS 9 HB2 0.00 -0.09 0.20 -0.04 3.26 3.34 1ujlA6 HIS 9 HB3 0.00 0.03 0.01 -0.04 3.20 3.20 1ujlA6 HIS 9 HD2 -0.00 0.11 -0.79 -0.04 6.97 6.25 1ujlA6 HIS 9 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 1ujlA6 MET 10 H 0.10 0.12 0.14 -0.55 8.47 8.28 1ujlA6 MET 10 HA 0.04 0.26 0.85 -0.75 4.52 4.92 1ujlA6 MET 10 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 1ujlA6 MET 10 HB3 0.03 0.04 0.19 -0.04 2.03 2.25 1ujlA6 MET 10 HG2 0.09 -0.15 -0.37 -0.04 2.63 2.16 1ujlA6 MET 10 HG3 0.04 0.02 -0.04 -0.04 2.56 2.54 1ujlA6 MET 10 HE3 -0.00 -0.02 -0.07 -0.04 2.10 1.96 1ujlA6 ASP 11 H 0.03 0.08 -0.16 -0.55 8.40 7.81 1ujlA6 ASP 11 HA 0.01 0.29 0.81 -0.75 4.63 4.98 1ujlA6 ASP 11 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.73 1ujlA6 ASP 11 HB3 -0.00 0.04 0.15 -0.04 2.70 2.85 1ujlA6 SER 12 H 0.02 0.18 -0.49 -0.55 8.46 7.62 1ujlA6 SER 12 HA -0.00 0.04 0.49 -0.75 4.49 4.26 1ujlA6 SER 12 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1ujlA6 SER 12 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 1ujlA6 ARG 13 H 0.00 0.22 0.21 -0.55 8.46 8.34 1ujlA6 ARG 13 HA 0.02 0.07 0.34 -0.75 4.34 4.02 1ujlA6 ARG 13 HB2 0.01 -0.13 0.22 -0.04 1.90 1.96 1ujlA6 ARG 13 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1ujlA6 ARG 13 HG2 0.01 0.11 0.04 -0.04 1.67 1.78 1ujlA6 ARG 13 HG3 0.01 -0.00 0.08 -0.04 1.67 1.71 1ujlA6 ARG 13 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1ujlA6 ARG 13 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1ujlA6 ILE 14 H 0.01 0.07 0.07 -0.55 8.25 7.85 1ujlA6 ILE 14 HA 0.14 0.15 0.75 -0.75 4.18 4.47 1ujlA6 ILE 14 HB 0.02 0.04 0.02 -0.04 1.89 1.93 1ujlA6 ILE 14 HG12 0.05 -0.04 0.02 -0.04 1.49 1.48 1ujlA6 ILE 14 HG13 0.09 0.04 0.01 -0.04 1.21 1.31 1ujlA6 ILE 14 HG23 0.31 -0.01 0.07 -0.04 0.93 1.25 1ujlA6 ILE 14 HD13 0.09 0.01 -0.07 -0.04 0.88 0.88 1ujlA6 GLY 15 H 0.30 -0.13 0.21 -0.55 8.43 8.26 1ujlA6 GLY 15 HA2 -0.37 0.03 0.25 -0.51 4.01 3.42 1ujlA6 GLY 15 HA3 -0.07 0.30 0.51 -0.51 4.01 4.24 1ujlA6 TRP 16 H 0.55 -0.05 0.20 -0.55 7.97 8.13 1ujlA6 TRP 16 HA 0.05 0.17 0.39 -0.75 4.62 4.46 1ujlA6 TRP 16 HB2 0.03 0.07 0.06 -0.04 3.23 3.35 1ujlA6 TRP 16 HB3 0.03 0.10 0.16 -0.04 3.23 3.47 1ujlA6 TRP 16 HD1 0.04 -0.16 0.21 -0.04 7.22 7.26 1ujlA6 TRP 16 HE1 0.05 0.06 0.05 -0.04 10.20 10.31 1ujlA6 TRP 16 HE3 0.03 0.01 -0.09 -0.04 7.59 7.49 1ujlA6 TRP 16 HZ2 0.03 0.03 0.01 -0.04 7.44 7.47 1ujlA6 TRP 16 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.12 1ujlA6 TRP 16 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1ujlA6 LEU 17 H -1.25 0.08 -0.13 -0.55 8.37 6.53 1ujlA6 LEU 17 HA -0.47 0.09 0.44 -0.75 4.35 3.66 1ujlA6 LEU 17 HB2 -0.70 -0.02 0.01 -0.04 1.64 0.88 1ujlA6 LEU 17 HB3 -0.59 0.11 0.04 -0.04 1.64 1.15 1ujlA6 LEU 17 HG -3.45 -0.07 0.03 -0.04 1.64 -1.90 1ujlA6 LEU 17 HD13 -0.81 0.01 0.00 -0.04 0.93 0.09 1ujlA6 LEU 17 HD23 -0.56 0.03 0.00 -0.04 0.89 0.32 1ujlA6 HIS 18 H 0.12 0.07 -0.82 -0.55 8.41 7.23 1ujlA6 HIS 18 HA -0.10 0.14 0.63 -0.75 4.63 4.54 1ujlA6 HIS 18 HB2 -0.05 0.12 0.17 -0.04 3.26 3.46 1ujlA6 HIS 18 HB3 -0.05 0.02 0.19 -0.04 3.20 3.31 1ujlA6 HIS 18 HD2 -0.05 0.05 0.00 -0.04 6.97 6.92 1ujlA6 HIS 18 HE1 -0.16 -0.02 -0.07 -0.04 7.75 7.45 1ujlA6 ASN 19 H -0.00 0.15 -0.56 -0.55 8.53 7.57 1ujlA6 ASN 19 HA 0.03 0.21 0.92 -0.75 4.76 5.17 1ujlA6 ASN 19 HB2 0.09 0.07 -0.06 -0.04 2.88 2.93 1ujlA6 ASN 19 HB3 0.09 -0.01 0.14 -0.04 2.79 2.97 1ujlA6 ASN 19 HD21 0.09 -0.04 -0.03 -0.04 7.03 7.00 1ujlA6 ASN 19 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 1ujlA6 LEU 20 H 0.03 0.46 0.24 -0.55 8.37 8.55 1ujlA6 LEU 20 HA 0.03 0.08 0.46 -0.75 4.35 4.17 1ujlA6 LEU 20 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1ujlA6 LEU 20 HB3 0.08 0.03 0.13 -0.04 1.64 1.84 1ujlA6 LEU 20 HG -0.05 -0.05 0.19 -0.04 1.64 1.70 1ujlA6 LEU 20 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.76 1ujlA6 LEU 20 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 1ujlA6 GLY 21 H -0.05 0.14 -0.34 -0.55 8.43 7.63 1ujlA6 GLY 21 HA2 -0.06 0.11 0.43 -0.51 4.01 3.99 1ujlA6 GLY 21 HA3 -0.08 0.18 0.25 -0.51 4.01 3.85 1ujlA6 ASP 22 H -0.02 0.19 -0.32 -0.55 8.40 7.70 1ujlA6 ASP 22 HA -0.03 0.14 0.52 -0.75 4.63 4.51 1ujlA6 ASP 22 HB2 -0.02 -0.01 0.00 -0.04 2.71 2.64 1ujlA6 ASP 22 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 1ujlA6 GLN 23 H -0.00 0.27 -0.16 -0.55 8.47 8.03 1ujlA6 GLN 23 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1ujlA6 GLN 23 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 1ujlA6 GLN 23 HB3 0.02 -0.07 0.19 -0.04 2.02 2.11 1ujlA6 GLN 23 HG2 0.02 -0.03 -0.11 -0.04 2.40 2.24 1ujlA6 GLN 23 HG3 0.01 0.04 -0.05 -0.04 2.39 2.34 1ujlA6 GLN 23 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1ujlA6 GLN 23 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1ujlA6 ILE 24 H -0.01 0.32 -0.26 -0.55 8.25 7.75 1ujlA6 ILE 24 HA -0.00 0.19 0.91 -0.75 4.18 4.52 1ujlA6 ILE 24 HB -0.00 -0.07 0.08 -0.04 1.89 1.86 1ujlA6 ILE 24 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1ujlA6 ILE 24 HG13 0.01 -0.07 -0.37 -0.04 1.21 0.74 1ujlA6 ILE 24 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1ujlA6 ILE 24 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1ujlA6 GLY 25 H -0.02 0.14 0.06 -0.55 8.43 8.06 1ujlA6 GLY 25 HA2 -0.04 0.09 0.35 -0.51 4.01 3.90 1ujlA6 GLY 25 HA3 -0.03 0.14 0.91 -0.51 4.01 4.53 1ujlA6 LYS 26 H -0.03 -0.02 0.13 -0.55 8.42 7.94 1ujlA6 LYS 26 HA -0.04 0.11 0.50 -0.75 4.32 4.14 1ujlA6 LYS 26 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.84 1ujlA6 LYS 26 HB3 -0.02 0.05 -0.08 -0.04 1.79 1.70 1ujlA6 LYS 26 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 1ujlA6 LYS 26 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1ujlA6 LYS 26 HD2 0.02 0.05 -0.05 -0.04 1.69 1.66 1ujlA6 LYS 26 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.60 1ujlA6 LYS 26 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ujlA6 LYS 26 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1ujlA6 PRO 27 HA -0.23 0.07 0.33 -0.51 4.44 4.11 1ujlA6 PRO 27 HB2 -0.84 -0.13 0.09 -0.04 2.28 1.36 1ujlA6 PRO 27 HB3 -0.54 0.02 0.07 -0.04 2.02 1.53 1ujlA6 PRO 27 HG2 -0.18 -0.01 0.09 -0.04 2.03 1.89 1ujlA6 PRO 27 HG3 -0.18 0.10 0.11 -0.04 2.03 2.02 1ujlA6 PRO 27 HD2 -0.05 0.00 0.15 -0.04 3.68 3.74 1ujlA6 PRO 27 HD3 -0.08 0.47 0.41 -0.04 3.65 4.41 1ujlA6 TYR 28 H 0.03 0.11 -0.19 -0.55 8.29 7.68 1ujlA6 TYR 28 HA -0.11 0.19 0.51 -0.75 4.56 4.39 1ujlA6 TYR 28 HB2 -0.07 -0.09 0.15 -0.04 3.06 3.01 1ujlA6 TYR 28 HB3 -0.09 0.16 -0.03 -0.04 2.98 2.98 1ujlA6 TYR 28 HD2 -0.05 0.08 -0.08 -0.04 7.15 7.06 1ujlA6 TYR 28 HE2 -0.03 0.03 0.00 -0.04 6.85 6.82 1ujlA6 ASN 29 H -0.07 0.13 0.09 -0.55 8.53 8.14 1ujlA6 ASN 29 HA 0.01 0.12 0.52 -0.75 4.76 4.66 1ujlA6 ASN 29 HB2 -0.08 -0.14 -0.09 -0.04 2.88 2.53 1ujlA6 ASN 29 HB3 -0.10 0.08 0.02 -0.04 2.79 2.75 1ujlA6 ASN 29 HD21 -0.81 0.07 0.08 -0.04 7.03 6.34 1ujlA6 ASN 29 HD22 -0.21 -0.02 0.29 -0.04 7.74 7.76 1ujlA6 SER 30 H 0.03 0.23 0.09 -0.55 8.46 8.26 1ujlA6 SER 30 HA 0.06 0.17 0.79 -0.75 4.49 4.76 1ujlA6 SER 30 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 1ujlA6 SER 30 HB3 0.04 0.04 0.02 -0.04 3.93 3.98 1ujlA6 SER 31 H 0.01 0.28 -0.09 -0.55 8.46 8.11 1ujlA6 SER 31 HA -0.01 -0.00 0.30 -0.75 4.49 4.03 1ujlA6 SER 31 HB2 0.01 -0.04 -0.25 -0.04 3.95 3.62 1ujlA6 SER 31 HB3 -0.00 0.13 0.24 -0.04 3.93 4.27 1ujlA6 GLY 32 H -0.02 -0.03 -0.33 -0.55 8.43 7.50 1ujlA6 GLY 32 HA2 -0.02 0.30 0.83 -0.51 4.01 4.61 1ujlA6 GLY 32 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.70 1ujlA6 LEU 33 H -0.03 0.03 -0.10 -0.55 8.37 7.72 1ujlA6 LEU 33 HA -0.03 0.14 0.65 -0.75 4.35 4.35 1ujlA6 LEU 33 HB2 -0.07 -0.08 0.07 -0.04 1.64 1.52 1ujlA6 LEU 33 HB3 -0.04 0.11 -0.04 -0.04 1.64 1.63 1ujlA6 LEU 33 HG -0.07 0.01 0.03 -0.04 1.64 1.58 1ujlA6 LEU 33 HD13 -0.14 0.00 0.01 -0.04 0.93 0.76 1ujlA6 LEU 33 HD23 -0.04 0.03 0.00 -0.04 0.89 0.84 1ujlA6 GLY 34 H -0.02 0.09 0.02 -0.55 8.43 7.97 1ujlA6 GLY 34 HA2 0.01 0.19 0.63 -0.51 4.01 4.32 1ujlA6 GLY 34 HA3 0.01 0.01 0.35 -0.51 4.01 3.88 1ujlA6 GLY 35 H 0.02 0.25 0.20 -0.55 8.43 8.35 1ujlA6 GLY 35 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 1ujlA6 GLY 35 HA3 0.01 0.21 0.81 -0.51 4.01 4.53 1ujlA6 PRO 36 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1ujlA6 PRO 36 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 1ujlA6 PRO 36 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 1ujlA6 PRO 36 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 1ujlA6 PRO 36 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1ujlA6 PRO 36 HD2 0.01 0.15 0.27 -0.04 3.68 4.06 1ujlA6 PRO 36 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 1ujlA6 SER 37 H 0.01 0.16 -0.01 -0.55 8.46 8.08 1ujlA6 SER 37 HA -0.01 0.13 0.35 -0.75 4.49 4.21 1ujlA6 SER 37 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1ujlA6 SER 37 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.90 1ujlA6 ILE 38 H 0.04 0.01 -0.44 -0.55 8.25 7.31 1ujlA6 ILE 38 HA 0.13 0.14 0.40 -0.75 4.18 4.10 1ujlA6 ILE 38 HB 0.09 -0.10 0.03 -0.04 1.89 1.87 1ujlA6 ILE 38 HG12 0.08 0.11 -0.05 -0.04 1.49 1.60 1ujlA6 ILE 38 HG13 0.09 0.01 -0.10 -0.04 1.21 1.17 1ujlA6 ILE 38 HG23 0.25 0.03 -0.10 -0.04 0.93 1.07 1ujlA6 ILE 38 HD13 0.03 0.01 -0.35 -0.04 0.88 0.52 1ujlA6 LYS 39 H 0.07 0.41 -0.04 -0.55 8.42 8.30 1ujlA6 LYS 39 HA 0.11 0.07 0.34 -0.75 4.32 4.09 1ujlA6 LYS 39 HB2 0.04 0.07 0.22 -0.04 1.87 2.16 1ujlA6 LYS 39 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1ujlA6 LYS 39 HG2 0.04 0.04 0.03 -0.04 1.46 1.52 1ujlA6 LYS 39 HG3 0.04 -0.01 0.09 -0.04 1.46 1.54 1ujlA6 LYS 39 HD2 0.02 -0.05 0.00 -0.04 1.69 1.63 1ujlA6 LYS 39 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1ujlA6 LYS 39 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1ujlA6 LYS 39 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1ujlA6 ASP 40 H 0.02 0.21 -0.80 -0.55 8.40 7.29 1ujlA6 ASP 40 HA -0.01 0.09 0.64 -0.75 4.63 4.60 1ujlA6 ASP 40 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1ujlA6 ASP 40 HB3 -0.03 0.07 0.07 -0.04 2.70 2.77 1ujlA6 LYS 41 H -0.09 0.28 -0.11 -0.55 8.42 7.95 1ujlA6 LYS 41 HA -0.27 0.01 0.50 -0.75 4.32 3.80 1ujlA6 LYS 41 HB2 -0.25 0.10 0.28 -0.04 1.87 1.96 1ujlA6 LYS 41 HB3 -1.43 -0.04 0.00 -0.04 1.79 0.28 1ujlA6 LYS 41 HG2 -0.38 -0.05 0.03 -0.04 1.46 1.02 1ujlA6 LYS 41 HG3 -0.27 -0.00 0.10 -0.04 1.46 1.25 1ujlA6 LYS 41 HD2 -0.10 -0.05 -0.01 -0.04 1.69 1.49 1ujlA6 LYS 41 HD3 -0.11 0.12 -0.01 -0.04 1.68 1.64 1ujlA6 LYS 41 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 1ujlA6 LYS 41 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1ujlA6 TYR 42 H -0.02 0.35 -0.58 -0.55 8.29 7.49 1ujlA6 TYR 42 HA 0.00 0.17 0.53 -0.75 4.56 4.51 1ujlA6 TYR 42 HB2 0.00 -0.02 -0.04 -0.04 3.06 2.96 1ujlA6 TYR 42 HB3 0.00 -0.02 0.01 -0.04 2.98 2.93 1ujlA6 TYR 42 HD2 0.00 0.07 -0.12 -0.04 7.15 7.07 1ujlA6 TYR 42 HE2 -0.00 -0.07 -0.05 -0.04 6.85 6.69