============================================================================= 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 -28.060 12.601 12.567 -99.200 -91.000 TRP 16 1.040 -19.912 8.640 0.023 -99.200 -91.000 TRP6 16 1.020 -17.670 8.199 0.608 -99.200 -91.000 HIS 18 0.900 -24.169 4.474 3.979 -99.200 -91.000 TYR 28 0.840 -12.521 -9.207 -10.832 -99.200 -91.000 TYR 42 0.840 -2.050 -25.817 -15.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujlA4 ALA 1 HA 0.01 -0.07 0.18 -0.75 4.34 3.70 1ujlA4 ALA 1 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 1ujlA4 ILE 2 H 0.01 0.12 0.07 -0.55 8.25 7.90 1ujlA4 ILE 2 HA 0.01 0.17 0.88 -0.75 4.18 4.50 1ujlA4 ILE 2 HB 0.02 0.15 -0.08 -0.04 1.89 1.93 1ujlA4 ILE 2 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.43 1ujlA4 ILE 2 HG13 0.01 0.06 -0.27 -0.04 1.21 0.97 1ujlA4 ILE 2 HG23 0.02 -0.08 0.06 -0.04 0.93 0.89 1ujlA4 ILE 2 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1ujlA4 GLY 3 H 0.01 0.09 0.12 -0.55 8.43 8.11 1ujlA4 GLY 3 HA2 0.01 0.13 0.40 -0.51 4.01 4.04 1ujlA4 GLY 3 HA3 0.01 -0.03 0.37 -0.51 4.01 3.86 1ujlA4 ASN 4 H 0.03 -0.10 0.10 -0.55 8.53 8.01 1ujlA4 ASN 4 HA 0.03 0.29 0.85 -0.75 4.76 5.17 1ujlA4 ASN 4 HB2 0.03 -0.06 0.05 -0.04 2.88 2.86 1ujlA4 ASN 4 HB3 0.04 -0.00 -0.05 -0.04 2.79 2.74 1ujlA4 ASN 4 HD21 0.01 -0.11 -0.21 -0.04 7.03 6.69 1ujlA4 ASN 4 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 1ujlA4 MET 5 H 0.04 -0.12 0.09 -0.55 8.47 7.94 1ujlA4 MET 5 HA 0.08 0.03 0.36 -0.75 4.52 4.24 1ujlA4 MET 5 HB2 0.03 -0.09 0.18 -0.04 2.15 2.23 1ujlA4 MET 5 HB3 0.02 0.04 0.11 -0.04 2.03 2.16 1ujlA4 MET 5 HG2 0.04 0.02 0.05 -0.04 2.63 2.70 1ujlA4 MET 5 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1ujlA4 MET 5 HE3 -0.11 -0.04 -0.04 -0.04 2.10 1.87 1ujlA4 GLU 6 H 0.07 0.05 0.28 -0.55 8.60 8.46 1ujlA4 GLU 6 HA 0.02 0.07 0.57 -0.75 4.29 4.18 1ujlA4 GLU 6 HB2 0.04 0.19 -0.30 -0.04 2.09 1.99 1ujlA4 GLU 6 HB3 0.05 -0.04 -0.05 -0.04 1.99 1.90 1ujlA4 GLU 6 HG2 0.03 -0.06 -0.00 -0.04 2.34 2.26 1ujlA4 GLU 6 HG3 0.02 0.03 0.14 -0.04 2.34 2.49 1ujlA4 GLN 7 H 0.15 0.10 0.20 -0.55 8.47 8.38 1ujlA4 GLN 7 HA 0.04 0.16 0.64 -0.75 4.36 4.44 1ujlA4 GLN 7 HB2 0.20 -0.02 0.13 -0.04 2.15 2.42 1ujlA4 GLN 7 HB3 0.38 0.05 -0.07 -0.04 2.02 2.34 1ujlA4 GLN 7 HG2 0.07 0.02 0.10 -0.04 2.40 2.55 1ujlA4 GLN 7 HG3 0.07 -0.02 0.03 -0.04 2.39 2.44 1ujlA4 GLN 7 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1ujlA4 GLN 7 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 1ujlA4 PRO 8 HA -0.22 0.02 0.49 -0.51 4.44 4.22 1ujlA4 PRO 8 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 1ujlA4 PRO 8 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1ujlA4 PRO 8 HG2 0.05 0.03 0.15 -0.04 2.03 2.22 1ujlA4 PRO 8 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 1ujlA4 PRO 8 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 1ujlA4 PRO 8 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 1ujlA4 HIS 9 H -0.28 0.13 0.05 -0.55 8.41 7.75 1ujlA4 HIS 9 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1ujlA4 HIS 9 HB2 0.00 0.00 -0.07 -0.04 3.26 3.16 1ujlA4 HIS 9 HB3 0.01 0.14 0.19 -0.04 3.20 3.49 1ujlA4 HIS 9 HD2 0.01 0.11 -0.57 -0.04 6.97 6.47 1ujlA4 HIS 9 HE1 0.01 -0.08 -0.06 -0.04 7.75 7.58 1ujlA4 MET 10 H 0.05 0.15 0.11 -0.55 8.47 8.23 1ujlA4 MET 10 HA 0.01 -0.03 0.35 -0.75 4.52 4.10 1ujlA4 MET 10 HB2 0.03 0.04 0.13 -0.04 2.15 2.30 1ujlA4 MET 10 HB3 0.04 -0.00 0.07 -0.04 2.03 2.09 1ujlA4 MET 10 HG2 0.12 0.36 -0.37 -0.04 2.63 2.70 1ujlA4 MET 10 HG3 0.05 0.01 0.05 -0.04 2.56 2.64 1ujlA4 MET 10 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1ujlA4 ASP 11 H -0.04 -0.08 -0.11 -0.55 8.40 7.62 1ujlA4 ASP 11 HA -0.02 0.30 0.82 -0.75 4.63 4.97 1ujlA4 ASP 11 HB2 -0.10 0.01 -0.03 -0.04 2.71 2.55 1ujlA4 ASP 11 HB3 -0.06 -0.16 0.02 -0.04 2.70 2.46 1ujlA4 SER 12 H -0.04 -0.08 0.05 -0.55 8.46 7.85 1ujlA4 SER 12 HA -0.04 -0.00 0.28 -0.75 4.49 3.98 1ujlA4 SER 12 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1ujlA4 SER 12 HB3 -0.01 -0.05 -0.21 -0.04 3.93 3.62 1ujlA4 ARG 13 H -0.04 -0.02 -0.10 -0.55 8.46 7.74 1ujlA4 ARG 13 HA -0.00 0.18 0.58 -0.75 4.34 4.35 1ujlA4 ARG 13 HB2 -0.01 -0.07 -0.25 -0.04 1.90 1.54 1ujlA4 ARG 13 HB3 0.01 -0.02 -0.08 -0.04 1.80 1.66 1ujlA4 ARG 13 HG2 -0.00 0.38 0.06 -0.04 1.67 2.06 1ujlA4 ARG 13 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.55 1ujlA4 ARG 13 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 1ujlA4 ARG 13 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 1ujlA4 ILE 14 H -0.01 0.09 0.09 -0.55 8.25 7.88 1ujlA4 ILE 14 HA 0.14 0.15 0.80 -0.75 4.18 4.52 1ujlA4 ILE 14 HB 0.07 0.00 0.07 -0.04 1.89 1.99 1ujlA4 ILE 14 HG12 0.04 -0.06 0.04 -0.04 1.49 1.47 1ujlA4 ILE 14 HG13 0.10 0.08 -0.00 -0.04 1.21 1.36 1ujlA4 ILE 14 HG23 0.47 -0.01 0.03 -0.04 0.93 1.38 1ujlA4 ILE 14 HD13 0.08 0.03 -0.11 -0.04 0.88 0.83 1ujlA4 GLY 15 H 0.22 0.07 0.22 -0.55 8.43 8.39 1ujlA4 GLY 15 HA2 -0.34 0.13 0.52 -0.51 4.01 3.82 1ujlA4 GLY 15 HA3 -0.10 0.17 0.25 -0.51 4.01 3.82 1ujlA4 TRP 16 H 0.48 0.04 0.19 -0.55 7.97 8.13 1ujlA4 TRP 16 HA 0.04 0.16 0.41 -0.75 4.62 4.47 1ujlA4 TRP 16 HB2 0.03 0.07 0.06 -0.04 3.23 3.35 1ujlA4 TRP 16 HB3 0.02 0.08 0.16 -0.04 3.23 3.45 1ujlA4 TRP 16 HD1 0.02 -0.13 0.16 -0.04 7.22 7.23 1ujlA4 TRP 16 HE1 0.02 0.07 0.01 -0.04 10.20 10.27 1ujlA4 TRP 16 HE3 0.02 -0.01 -0.11 -0.04 7.59 7.45 1ujlA4 TRP 16 HZ2 0.02 0.05 -0.00 -0.04 7.44 7.47 1ujlA4 TRP 16 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 1ujlA4 TRP 16 HH2 0.01 0.05 -0.01 -0.04 7.19 7.20 1ujlA4 LEU 17 H -1.13 0.11 -0.19 -0.55 8.37 6.61 1ujlA4 LEU 17 HA -0.43 0.09 0.45 -0.75 4.35 3.71 1ujlA4 LEU 17 HB2 -0.65 0.01 -0.02 -0.04 1.64 0.93 1ujlA4 LEU 17 HB3 -0.59 0.08 0.06 -0.04 1.64 1.15 1ujlA4 LEU 17 HG -3.39 -0.08 0.01 -0.04 1.64 -1.85 1ujlA4 LEU 17 HD13 -0.89 0.01 -0.01 -0.04 0.93 0.00 1ujlA4 LEU 17 HD23 -0.57 0.03 0.01 -0.04 0.89 0.32 1ujlA4 HIS 18 H 0.11 0.16 -0.80 -0.55 8.41 7.33 1ujlA4 HIS 18 HA -0.10 0.13 0.61 -0.75 4.63 4.52 1ujlA4 HIS 18 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 1ujlA4 HIS 18 HB3 -0.06 0.02 0.19 -0.04 3.20 3.31 1ujlA4 HIS 18 HD2 -0.06 0.04 0.01 -0.04 6.97 6.91 1ujlA4 HIS 18 HE1 -0.19 0.00 -0.08 -0.04 7.75 7.44 1ujlA4 ASN 19 H -0.00 0.10 -0.59 -0.55 8.53 7.49 1ujlA4 ASN 19 HA 0.04 0.21 0.90 -0.75 4.76 5.16 1ujlA4 ASN 19 HB2 0.10 0.04 0.01 -0.04 2.88 2.98 1ujlA4 ASN 19 HB3 0.08 -0.00 0.07 -0.04 2.79 2.90 1ujlA4 ASN 19 HD21 0.08 -0.05 -0.03 -0.04 7.03 7.00 1ujlA4 ASN 19 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 1ujlA4 LEU 20 H 0.04 0.45 0.25 -0.55 8.37 8.57 1ujlA4 LEU 20 HA 0.04 0.11 0.55 -0.75 4.35 4.29 1ujlA4 LEU 20 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 1ujlA4 LEU 20 HB3 0.10 0.04 0.13 -0.04 1.64 1.86 1ujlA4 LEU 20 HG -0.03 -0.09 0.13 -0.04 1.64 1.61 1ujlA4 LEU 20 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1ujlA4 LEU 20 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 1ujlA4 GLY 21 H -0.05 0.14 -0.16 -0.55 8.43 7.81 1ujlA4 GLY 21 HA2 -0.05 0.09 0.39 -0.51 4.01 3.93 1ujlA4 GLY 21 HA3 -0.09 0.14 0.29 -0.51 4.01 3.85 1ujlA4 ASP 22 H -0.02 0.10 -0.58 -0.55 8.40 7.36 1ujlA4 ASP 22 HA -0.01 0.20 0.72 -0.75 4.63 4.79 1ujlA4 ASP 22 HB2 -0.00 0.04 0.00 -0.04 2.71 2.71 1ujlA4 ASP 22 HB3 0.00 0.04 -0.09 -0.04 2.70 2.62 1ujlA4 GLN 23 H 0.01 0.35 0.02 -0.55 8.47 8.31 1ujlA4 GLN 23 HA 0.02 0.10 0.37 -0.75 4.36 4.10 1ujlA4 GLN 23 HB2 0.03 -0.04 0.16 -0.04 2.15 2.26 1ujlA4 GLN 23 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 1ujlA4 GLN 23 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 1ujlA4 GLN 23 HG3 0.03 -0.03 0.01 -0.04 2.39 2.35 1ujlA4 GLN 23 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1ujlA4 GLN 23 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1ujlA4 ILE 24 H 0.01 0.40 -0.39 -0.55 8.25 7.72 1ujlA4 ILE 24 HA 0.03 0.02 0.38 -0.75 4.18 3.86 1ujlA4 ILE 24 HB 0.02 0.03 0.10 -0.04 1.89 1.99 1ujlA4 ILE 24 HG12 0.01 0.02 -0.04 -0.04 1.49 1.43 1ujlA4 ILE 24 HG13 0.03 -0.04 0.08 -0.04 1.21 1.23 1ujlA4 ILE 24 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.69 1ujlA4 ILE 24 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1ujlA4 GLY 25 H 0.01 0.31 -0.68 -0.55 8.43 7.53 1ujlA4 GLY 25 HA2 0.00 0.05 0.48 -0.51 4.01 4.04 1ujlA4 GLY 25 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1ujlA4 LYS 26 H 0.02 0.36 -0.59 -0.55 8.42 7.67 1ujlA4 LYS 26 HA 0.01 0.03 0.57 -0.75 4.32 4.18 1ujlA4 LYS 26 HB2 0.01 0.07 -0.22 -0.04 1.87 1.68 1ujlA4 LYS 26 HB3 0.02 0.02 0.09 -0.04 1.79 1.88 1ujlA4 LYS 26 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1ujlA4 LYS 26 HG3 0.02 -0.10 -0.01 -0.04 1.46 1.33 1ujlA4 LYS 26 HD2 -0.01 -0.03 0.09 -0.04 1.69 1.70 1ujlA4 LYS 26 HD3 -0.00 0.07 0.05 -0.04 1.68 1.76 1ujlA4 LYS 26 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1ujlA4 LYS 26 HE3 -0.01 -0.17 0.05 -0.04 2.99 2.81 1ujlA4 PRO 27 HA 0.12 0.11 0.39 -0.51 4.44 4.55 1ujlA4 PRO 27 HB2 0.28 -0.17 0.10 -0.04 2.28 2.45 1ujlA4 PRO 27 HB3 0.24 0.03 0.07 -0.04 2.02 2.32 1ujlA4 PRO 27 HG2 0.07 0.01 0.05 -0.04 2.03 2.11 1ujlA4 PRO 27 HG3 0.08 0.07 0.10 -0.04 2.03 2.24 1ujlA4 PRO 27 HD2 0.02 -0.01 -0.00 -0.04 3.68 3.64 1ujlA4 PRO 27 HD3 0.03 0.32 -0.32 -0.04 3.65 3.65 1ujlA4 TYR 28 H 0.06 -0.01 -0.17 -0.55 8.29 7.61 1ujlA4 TYR 28 HA 0.00 0.14 0.38 -0.75 4.56 4.33 1ujlA4 TYR 28 HB2 0.00 0.02 0.08 -0.04 3.06 3.12 1ujlA4 TYR 28 HB3 0.00 0.27 -0.01 -0.04 2.98 3.20 1ujlA4 TYR 28 HD2 0.00 -0.05 -0.17 -0.04 7.15 6.90 1ujlA4 TYR 28 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1ujlA4 ASN 29 H -0.01 0.22 0.02 -0.55 8.53 8.21 1ujlA4 ASN 29 HA -0.06 0.05 0.30 -0.75 4.76 4.30 1ujlA4 ASN 29 HB2 -0.02 -0.03 -0.06 -0.04 2.88 2.72 1ujlA4 ASN 29 HB3 -0.10 0.18 -0.16 -0.04 2.79 2.67 1ujlA4 ASN 29 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 1ujlA4 ASN 29 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1ujlA4 SER 30 H -0.14 -0.08 -0.24 -0.55 8.46 7.46 1ujlA4 SER 30 HA -0.14 -0.04 0.25 -0.75 4.49 3.81 1ujlA4 SER 30 HB2 -0.07 -0.08 -0.11 -0.04 3.95 3.65 1ujlA4 SER 30 HB3 -0.10 0.22 0.12 -0.04 3.93 4.13 1ujlA4 SER 31 H -0.85 0.03 -0.48 -0.55 8.46 6.61 1ujlA4 SER 31 HA -1.29 0.01 0.30 -0.75 4.49 2.75 1ujlA4 SER 31 HB2 -0.13 0.16 0.07 -0.04 3.95 4.01 1ujlA4 SER 31 HB3 -0.05 -0.10 0.10 -0.04 3.93 3.84 1ujlA4 GLY 32 H -0.04 0.05 0.04 -0.55 8.43 7.94 1ujlA4 GLY 32 HA2 -0.06 0.29 0.81 -0.51 4.01 4.54 1ujlA4 GLY 32 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 1ujlA4 LEU 33 H -0.02 0.21 0.01 -0.55 8.37 8.02 1ujlA4 LEU 33 HA 0.02 0.14 0.86 -0.75 4.35 4.61 1ujlA4 LEU 33 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 1ujlA4 LEU 33 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 1ujlA4 LEU 33 HG 0.01 0.24 -0.18 -0.04 1.64 1.67 1ujlA4 LEU 33 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1ujlA4 LEU 33 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1ujlA4 GLY 34 H 0.01 0.08 0.09 -0.55 8.43 8.07 1ujlA4 GLY 34 HA2 0.01 0.27 0.90 -0.51 4.01 4.67 1ujlA4 GLY 34 HA3 0.02 -0.05 0.38 -0.51 4.01 3.86 1ujlA4 GLY 35 H 0.04 0.14 0.22 -0.55 8.43 8.28 1ujlA4 GLY 35 HA2 0.02 0.24 0.63 -0.51 4.01 4.39 1ujlA4 GLY 35 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1ujlA4 PRO 36 HA 0.02 0.12 0.39 -0.51 4.44 4.46 1ujlA4 PRO 36 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1ujlA4 PRO 36 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1ujlA4 PRO 36 HG2 0.01 0.09 0.10 -0.04 2.03 2.18 1ujlA4 PRO 36 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1ujlA4 PRO 36 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1ujlA4 PRO 36 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 1ujlA4 SER 37 H 0.01 0.14 -0.11 -0.55 8.46 7.95 1ujlA4 SER 37 HA -0.01 0.13 0.35 -0.75 4.49 4.21 1ujlA4 SER 37 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1ujlA4 SER 37 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 1ujlA4 ILE 38 H 0.05 0.03 -0.29 -0.55 8.25 7.49 1ujlA4 ILE 38 HA 0.14 0.14 0.45 -0.75 4.18 4.15 1ujlA4 ILE 38 HB 0.09 -0.08 0.20 -0.04 1.89 2.07 1ujlA4 ILE 38 HG12 0.09 0.10 0.03 -0.04 1.49 1.66 1ujlA4 ILE 38 HG13 0.10 0.02 -0.01 -0.04 1.21 1.27 1ujlA4 ILE 38 HG23 0.26 0.02 -0.07 -0.04 0.93 1.09 1ujlA4 ILE 38 HD13 0.04 0.00 0.03 -0.04 0.88 0.92 1ujlA4 LYS 39 H 0.07 0.51 0.08 -0.55 8.42 8.53 1ujlA4 LYS 39 HA 0.11 0.00 0.34 -0.75 4.32 4.02 1ujlA4 LYS 39 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 1ujlA4 LYS 39 HB3 0.03 0.07 0.00 -0.04 1.79 1.85 1ujlA4 LYS 39 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 1ujlA4 LYS 39 HG3 0.05 -0.00 0.11 -0.04 1.46 1.58 1ujlA4 LYS 39 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1ujlA4 LYS 39 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1ujlA4 LYS 39 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1ujlA4 LYS 39 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1ujlA4 ASP 40 H 0.02 0.28 -0.75 -0.55 8.40 7.40 1ujlA4 ASP 40 HA -0.01 0.10 0.64 -0.75 4.63 4.61 1ujlA4 ASP 40 HB2 -0.02 0.12 0.12 -0.04 2.71 2.90 1ujlA4 ASP 40 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.60 1ujlA4 LYS 41 H -0.09 0.29 -0.06 -0.55 8.42 8.00 1ujlA4 LYS 41 HA -0.27 0.03 0.52 -0.75 4.32 3.84 1ujlA4 LYS 41 HB2 -0.26 0.10 0.29 -0.04 1.87 1.97 1ujlA4 LYS 41 HB3 -1.45 -0.06 0.02 -0.04 1.79 0.26 1ujlA4 LYS 41 HG2 -0.42 -0.04 0.07 -0.04 1.46 1.03 1ujlA4 LYS 41 HG3 -0.24 0.00 0.09 -0.04 1.46 1.28 1ujlA4 LYS 41 HD2 -0.09 -0.05 -0.06 -0.04 1.69 1.45 1ujlA4 LYS 41 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.50 1ujlA4 LYS 41 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 1ujlA4 LYS 41 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1ujlA4 TYR 42 H -0.03 0.22 -0.56 -0.55 8.29 7.37 1ujlA4 TYR 42 HA 0.00 0.17 0.53 -0.75 4.56 4.51 1ujlA4 TYR 42 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 1ujlA4 TYR 42 HB3 0.00 -0.02 0.02 -0.04 2.98 2.94 1ujlA4 TYR 42 HD2 0.00 0.07 -0.11 -0.04 7.15 7.07 1ujlA4 TYR 42 HE2 -0.00 -0.07 -0.03 -0.04 6.85 6.70