============================================================================= 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. TRP 7 1.040 -2.221 7.494 1.529 -99.200 -91.000 TRP6 7 1.020 -0.896 8.617 3.123 -99.200 -91.000 HIS 14 0.900 7.792 -7.153 2.964 -99.200 -91.000 TRP 24 1.040 0.544 -0.604 -7.280 -99.200 -91.000 TRP6 24 1.020 -0.355 1.309 -8.318 -99.200 -91.000 PHE 30 1.000 11.196 3.422 1.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA18 GLU 1 HA -0.01 -0.08 0.17 -0.75 4.29 3.61 1lmmA18 GLU 1 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 1lmmA18 GLU 1 HB3 -0.02 0.01 -0.12 -0.04 1.99 1.83 1lmmA18 GLU 1 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 1lmmA18 GLU 1 HG3 -0.02 0.13 -0.13 -0.04 2.34 2.27 1lmmA18 ASP 2 H -0.02 0.06 0.04 -0.55 8.40 7.94 1lmmA18 ASP 2 HA -0.02 -0.01 0.43 -0.75 4.63 4.27 1lmmA18 ASP 2 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.78 1lmmA18 ASP 2 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 1lmmA18 CYS 3 H -0.03 0.08 0.28 -0.55 8.50 8.28 1lmmA18 CYS 3 HA -0.04 0.08 0.40 -0.75 4.58 4.27 1lmmA18 CYS 3 HB2 -0.03 -0.02 0.18 -0.04 2.97 3.06 1lmmA18 CYS 3 HB3 -0.05 0.03 -0.01 -0.04 2.97 2.90 1lmmA18 ILE 4 H -0.07 0.09 0.15 -0.55 8.25 7.87 1lmmA18 ILE 4 HA -0.11 0.14 0.47 -0.75 4.18 3.93 1lmmA18 ILE 4 HB -0.14 0.05 0.04 -0.04 1.89 1.79 1lmmA18 ILE 4 HG12 -0.09 0.33 0.19 -0.04 1.49 1.89 1lmmA18 ILE 4 HG13 -0.09 -0.19 0.17 -0.04 1.21 1.06 1lmmA18 ILE 4 HG23 -0.07 0.02 0.06 -0.04 0.93 0.90 1lmmA18 ILE 4 HD13 -0.15 0.03 -0.31 -0.04 0.88 0.42 1lmmA18 PRO 5 HA -0.18 -0.01 0.48 -0.51 4.44 4.23 1lmmA18 PRO 5 HB2 -0.71 0.13 0.01 -0.04 2.28 1.67 1lmmA18 PRO 5 HB3 -0.20 -0.02 0.10 -0.04 2.02 1.86 1lmmA18 PRO 5 HG2 -0.28 0.02 0.09 -0.04 2.03 1.81 1lmmA18 PRO 5 HG3 -0.14 0.05 0.09 -0.04 2.03 1.99 1lmmA18 PRO 5 HD2 -0.26 0.07 0.21 -0.04 3.68 3.66 1lmmA18 PRO 5 HD3 -0.15 0.17 0.26 -0.04 3.65 3.89 1lmmA18 LYS 6 H -0.18 0.06 0.15 -0.55 8.42 7.89 1lmmA18 LYS 6 HA -0.20 0.03 0.30 -0.75 4.32 3.70 1lmmA18 LYS 6 HB2 0.09 -0.06 0.23 -0.04 1.87 2.10 1lmmA18 LYS 6 HB3 -0.04 -0.01 0.17 -0.04 1.79 1.86 1lmmA18 LYS 6 HG2 0.06 -0.00 0.12 -0.04 1.46 1.60 1lmmA18 LYS 6 HG3 0.30 0.01 -0.03 -0.04 1.46 1.70 1lmmA18 LYS 6 HD2 0.36 0.02 0.00 -0.04 1.69 2.04 1lmmA18 LYS 6 HD3 0.09 -0.00 0.07 -0.04 1.68 1.80 1lmmA18 LYS 6 HE2 0.24 -0.00 0.01 -0.04 2.99 3.19 1lmmA18 LYS 6 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 1lmmA18 TRP 7 H 0.03 0.24 0.23 -0.55 7.97 7.92 1lmmA18 TRP 7 HA -0.04 0.05 0.32 -0.75 4.62 4.20 1lmmA18 TRP 7 HB2 -0.01 -0.02 0.19 -0.04 3.23 3.35 1lmmA18 TRP 7 HB3 -0.03 -0.03 0.05 -0.04 3.23 3.18 1lmmA18 TRP 7 HD1 -0.04 -0.08 -0.26 -0.04 7.22 6.79 1lmmA18 TRP 7 HE1 -0.03 -0.06 -0.11 -0.04 10.20 9.97 1lmmA18 TRP 7 HE3 -0.02 -0.05 0.11 -0.04 7.59 7.60 1lmmA18 TRP 7 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 1lmmA18 TRP 7 HZ3 -0.02 -0.04 0.02 -0.04 7.13 7.04 1lmmA18 TRP 7 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.10 1lmmA18 LYS 8 H -0.21 0.00 -0.48 -0.55 8.42 7.18 1lmmA18 LYS 8 HA -0.23 0.14 0.90 -0.75 4.32 4.37 1lmmA18 LYS 8 HB2 -0.30 0.06 0.05 -0.04 1.87 1.64 1lmmA18 LYS 8 HB3 -0.21 -0.00 -0.05 -0.04 1.79 1.49 1lmmA18 LYS 8 HG2 -0.85 0.25 -0.06 -0.04 1.46 0.75 1lmmA18 LYS 8 HG3 -0.38 -0.09 0.06 -0.04 1.46 1.02 1lmmA18 LYS 8 HD2 -0.24 -0.13 0.13 -0.04 1.69 1.40 1lmmA18 LYS 8 HD3 -0.55 0.03 0.05 -0.04 1.68 1.17 1lmmA18 LYS 8 HE2 -0.34 -0.01 0.03 -0.04 2.99 2.63 1lmmA18 LYS 8 HE3 -0.23 0.01 0.04 -0.04 2.99 2.76 1lmmA18 GLY 9 H -0.09 0.15 0.17 -0.55 8.43 8.10 1lmmA18 GLY 9 HA2 0.02 0.30 0.31 -0.51 4.01 4.13 1lmmA18 GLY 9 HA3 -0.05 0.00 0.35 -0.51 4.01 3.80 1lmmA18 CYS 10 H 0.05 0.13 -0.02 -0.55 8.50 8.12 1lmmA18 CYS 10 HA -0.04 0.17 0.51 -0.75 4.58 4.47 1lmmA18 CYS 10 HB2 -0.03 0.00 -0.00 -0.04 2.97 2.90 1lmmA18 CYS 10 HB3 -0.23 -0.02 0.05 -0.04 2.97 2.72 1lmmA18 VAL 11 H 0.07 0.04 -0.34 -0.55 8.24 7.45 1lmmA18 VAL 11 HA 0.17 0.05 0.41 -0.75 4.13 4.00 1lmmA18 VAL 11 HB 0.05 0.05 0.17 -0.04 2.12 2.34 1lmmA18 VAL 11 HG13 0.11 0.01 0.02 -0.04 0.97 1.08 1lmmA18 VAL 11 HG23 0.30 -0.00 0.04 -0.04 0.95 1.24 1lmmA18 ASN 12 H 0.12 0.42 0.22 -0.55 8.53 8.74 1lmmA18 ASN 12 HA 0.03 0.06 0.39 -0.75 4.76 4.49 1lmmA18 ASN 12 HB2 -0.01 0.18 -0.38 -0.04 2.88 2.63 1lmmA18 ASN 12 HB3 -0.01 -0.03 0.00 -0.04 2.79 2.71 1lmmA18 ASN 12 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.93 1lmmA18 ASN 12 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1lmmA18 ARG 13 H 0.05 0.15 0.09 -0.55 8.46 8.20 1lmmA18 ARG 13 HA 0.04 0.03 0.30 -0.75 4.34 3.95 1lmmA18 ARG 13 HB2 0.02 0.22 0.11 -0.04 1.90 2.21 1lmmA18 ARG 13 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 1lmmA18 ARG 13 HG2 0.01 -0.04 -0.68 -0.04 1.67 0.92 1lmmA18 ARG 13 HG3 0.01 0.04 -0.13 -0.04 1.67 1.55 1lmmA18 ARG 13 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1lmmA18 ARG 13 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 1lmmA18 HIS 14 H 0.17 -0.12 -0.44 -0.55 8.41 7.47 1lmmA18 HIS 14 HA 0.02 0.02 0.36 -0.75 4.63 4.28 1lmmA18 HIS 14 HB2 0.01 -0.05 -0.32 -0.04 3.26 2.87 1lmmA18 HIS 14 HB3 0.01 0.07 0.18 -0.04 3.20 3.42 1lmmA18 HIS 14 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 1lmmA18 HIS 14 HE1 0.05 -0.04 -0.09 -0.04 7.75 7.63 1lmmA18 GLY 15 H -0.02 -0.05 0.06 -0.55 8.43 7.87 1lmmA18 GLY 15 HA2 -0.03 -0.05 0.29 -0.51 4.01 3.71 1lmmA18 GLY 15 HA3 0.01 0.30 0.96 -0.51 4.01 4.77 1lmmA18 ASP 16 H -0.03 -0.08 0.09 -0.55 8.40 7.83 1lmmA18 ASP 16 HA -0.02 0.26 0.74 -0.75 4.63 4.85 1lmmA18 ASP 16 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 1lmmA18 ASP 16 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.64 1lmmA18 CYS 17 H -0.05 -0.08 -0.32 -0.55 8.50 7.51 1lmmA18 CYS 17 HA -0.08 0.03 0.33 -0.75 4.58 4.11 1lmmA18 CYS 17 HB2 -0.05 0.18 -0.12 -0.04 2.97 2.94 1lmmA18 CYS 17 HB3 -0.08 -0.11 -0.10 -0.04 2.97 2.65 1lmmA18 CYS 18 H -0.08 0.05 0.06 -0.55 8.50 7.99 1lmmA18 CYS 18 HA -0.05 0.11 0.42 -0.75 4.58 4.30 1lmmA18 CYS 18 HB2 -0.06 0.07 0.20 -0.04 2.97 3.13 1lmmA18 CYS 18 HB3 -0.06 -0.11 0.21 -0.04 2.97 2.97 1lmmA18 GLU 19 H -0.05 0.00 0.07 -0.55 8.60 8.08 1lmmA18 GLU 19 HA -0.03 0.20 0.43 -0.75 4.29 4.13 1lmmA18 GLU 19 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.14 1lmmA18 GLU 19 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.92 1lmmA18 GLU 19 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 1lmmA18 GLU 19 HG3 -0.02 0.01 0.06 -0.04 2.34 2.34 1lmmA18 GLY 20 H -0.02 0.11 0.07 -0.55 8.43 8.04 1lmmA18 GLY 20 HA2 -0.02 0.23 0.42 -0.51 4.01 4.13 1lmmA18 GLY 20 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.87 1lmmA18 LEU 21 H -0.05 0.62 -0.80 -0.55 8.37 7.60 1lmmA18 LEU 21 HA -0.07 -0.06 0.42 -0.75 4.35 3.88 1lmmA18 LEU 21 HB2 -0.08 -0.01 -0.25 -0.04 1.64 1.26 1lmmA18 LEU 21 HB3 -0.11 -0.02 -0.62 -0.04 1.64 0.84 1lmmA18 LEU 21 HG -0.06 -0.15 -0.33 -0.04 1.64 1.06 1lmmA18 LEU 21 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.64 1lmmA18 LEU 21 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 1lmmA18 GLU 22 H -0.11 0.62 0.28 -0.55 8.60 8.84 1lmmA18 GLU 22 HA 0.00 0.15 0.73 -0.75 4.29 4.42 1lmmA18 GLU 22 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 1lmmA18 GLU 22 HB3 0.13 -0.01 -0.11 -0.04 1.99 1.96 1lmmA18 GLU 22 HG2 0.04 0.06 -0.03 -0.04 2.34 2.36 1lmmA18 GLU 22 HG3 0.11 0.01 -0.00 -0.04 2.34 2.41 1lmmA18 CYS 23 H 0.04 0.20 0.10 -0.55 8.50 8.30 1lmmA18 CYS 23 HA 0.03 0.08 0.54 -0.75 4.58 4.47 1lmmA18 CYS 23 HB2 -0.03 0.04 0.01 -0.04 2.97 2.94 1lmmA18 CYS 23 HB3 0.01 0.03 0.15 -0.04 2.97 3.12 1lmmA18 TRP 24 H 0.20 0.74 0.26 -0.55 7.97 8.63 1lmmA18 TRP 24 HA 0.01 0.07 0.56 -0.75 4.62 4.52 1lmmA18 TRP 24 HB2 0.03 0.25 0.23 -0.04 3.23 3.70 1lmmA18 TRP 24 HB3 0.03 -0.04 0.05 -0.04 3.23 3.23 1lmmA18 TRP 24 HD1 0.01 -0.04 -0.33 -0.04 7.22 6.82 1lmmA18 TRP 24 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.10 1lmmA18 TRP 24 HE3 0.04 -0.01 -0.04 -0.04 7.59 7.53 1lmmA18 TRP 24 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1lmmA18 TRP 24 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.07 1lmmA18 TRP 24 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.14 1lmmA18 LYS 25 H 0.13 0.32 0.19 -0.55 8.42 8.51 1lmmA18 LYS 25 HA 0.11 -0.01 0.64 -0.75 4.32 4.31 1lmmA18 LYS 25 HB2 0.05 0.08 -0.14 -0.04 1.87 1.82 1lmmA18 LYS 25 HB3 0.07 -0.06 -0.03 -0.04 1.79 1.72 1lmmA18 LYS 25 HG2 0.06 0.09 0.10 -0.04 1.46 1.66 1lmmA18 LYS 25 HG3 0.03 -0.03 0.13 -0.04 1.46 1.54 1lmmA18 LYS 25 HD2 0.04 0.02 -0.09 -0.04 1.69 1.61 1lmmA18 LYS 25 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1lmmA18 LYS 25 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 1lmmA18 LYS 25 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1lmmA18 ARG 26 H 0.08 0.45 0.05 -0.55 8.46 8.49 1lmmA18 ARG 26 HA -0.01 0.06 0.82 -0.75 4.34 4.46 1lmmA18 ARG 26 HB2 0.06 0.35 -0.12 -0.04 1.90 2.15 1lmmA18 ARG 26 HB3 0.02 -0.35 0.05 -0.04 1.80 1.48 1lmmA18 ARG 26 HG2 0.06 0.03 -0.24 -0.04 1.67 1.48 1lmmA18 ARG 26 HG3 0.10 0.02 -0.07 -0.04 1.67 1.68 1lmmA18 ARG 26 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1lmmA18 ARG 26 HD3 0.01 -0.13 0.02 -0.04 3.22 3.09 1lmmA18 ARG 27 H -0.02 0.18 0.12 -0.55 8.46 8.19 1lmmA18 ARG 27 HA -0.02 0.06 0.28 -0.75 4.34 3.90 1lmmA18 ARG 27 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.83 1lmmA18 ARG 27 HB3 -0.02 0.02 0.08 -0.04 1.80 1.84 1lmmA18 ARG 27 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 1lmmA18 ARG 27 HG3 -0.04 -0.02 0.13 -0.04 1.67 1.70 1lmmA18 ARG 27 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1lmmA18 ARG 27 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 1lmmA18 ARG 28 H -0.01 -0.16 -0.55 -0.55 8.46 7.18 1lmmA18 ARG 28 HA -0.03 0.20 0.93 -0.75 4.34 4.68 1lmmA18 ARG 28 HB2 -0.01 -0.09 0.07 -0.04 1.90 1.82 1lmmA18 ARG 28 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.72 1lmmA18 ARG 28 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.59 1lmmA18 ARG 28 HG3 -0.02 0.09 0.02 -0.04 1.67 1.71 1lmmA18 ARG 28 HD2 -0.02 0.04 -0.12 -0.04 3.22 3.09 1lmmA18 ARG 28 HD3 -0.02 -0.07 -0.08 -0.04 3.22 3.02 1lmmA18 SER 29 H 0.01 -0.13 0.04 -0.55 8.46 7.83 1lmmA18 SER 29 HA 0.02 0.07 0.46 -0.75 4.49 4.29 1lmmA18 SER 29 HB2 0.09 0.13 0.04 -0.04 3.95 4.17 1lmmA18 SER 29 HB3 0.09 -0.03 0.15 -0.04 3.93 4.10 1lmmA18 PHE 30 H 0.23 0.03 0.14 -0.55 8.34 8.18 1lmmA18 PHE 30 HA 0.04 0.15 0.45 -0.75 4.62 4.51 1lmmA18 PHE 30 HB2 0.05 -0.01 0.17 -0.04 3.15 3.33 1lmmA18 PHE 30 HB3 0.06 0.07 0.19 -0.04 3.06 3.34 1lmmA18 PHE 30 HD2 0.04 -0.10 0.11 -0.04 7.28 7.30 1lmmA18 PHE 30 HE2 0.03 -0.01 0.04 -0.04 7.38 7.40 1lmmA18 PHE 30 HZ 0.03 0.01 0.03 -0.04 7.32 7.35 1lmmA18 GLU 31 H 0.51 0.07 0.20 -0.55 8.60 8.83 1lmmA18 GLU 31 HA 0.17 0.33 0.97 -0.75 4.29 5.01 1lmmA18 GLU 31 HB2 0.15 -0.28 0.01 -0.04 2.09 1.93 1lmmA18 GLU 31 HB3 0.11 0.03 -0.12 -0.04 1.99 1.97 1lmmA18 GLU 31 HG2 0.10 0.06 -0.16 -0.04 2.34 2.31 1lmmA18 GLU 31 HG3 0.19 -0.03 -0.05 -0.04 2.34 2.41 1lmmA18 VAL 32 H 0.17 0.40 -0.07 -0.55 8.24 8.19 1lmmA18 VAL 32 HA 0.06 0.24 0.27 -0.75 4.13 3.95 1lmmA18 VAL 32 HB 0.14 0.01 -0.18 -0.04 2.12 2.05 1lmmA18 VAL 32 HG13 0.16 -0.01 -0.34 -0.04 0.97 0.74 1lmmA18 VAL 32 HG23 0.23 0.06 -0.21 -0.04 0.95 0.99 1lmmA18 CYS 33 H -0.03 0.69 0.14 -0.55 8.50 8.75 1lmmA18 CYS 33 HA -0.06 0.20 0.73 -0.75 4.58 4.69 1lmmA18 CYS 33 HB2 -0.08 0.10 -0.01 -0.04 2.97 2.94 1lmmA18 CYS 33 HB3 -0.11 -0.05 -0.16 -0.04 2.97 2.61 1lmmA18 VAL 34 H -0.23 0.71 0.28 -0.55 8.24 8.46 1lmmA18 VAL 34 HA -0.22 0.06 0.81 -0.75 4.13 4.03 1lmmA18 VAL 34 HB -0.69 0.02 -0.15 -0.04 2.12 1.27 1lmmA18 VAL 34 HG13 -1.43 0.03 -0.01 -0.04 0.97 -0.48 1lmmA18 VAL 34 HG23 -0.50 0.03 0.01 -0.04 0.95 0.45 1lmmA18 PRO 35 HA -0.09 -0.08 0.39 -0.51 4.44 4.15 1lmmA18 PRO 35 HB2 -0.06 0.13 -0.00 -0.04 2.28 2.30 1lmmA18 PRO 35 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 1lmmA18 PRO 35 HG2 -0.10 0.12 0.12 -0.04 2.03 2.13 1lmmA18 PRO 35 HG3 -0.05 0.04 0.11 -0.04 2.03 2.08 1lmmA18 PRO 35 HD2 -0.15 0.12 0.28 -0.04 3.68 3.89 1lmmA18 PRO 35 HD3 -0.10 0.08 0.16 -0.04 3.65 3.76 1lmmA18 LYS 36 H -0.06 0.06 0.11 -0.55 8.42 7.99 1lmmA18 LYS 36 HA -0.04 0.12 0.47 -0.75 4.32 4.12 1lmmA18 LYS 36 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1lmmA18 LYS 36 HB3 -0.02 0.14 0.14 -0.04 1.79 2.01 1lmmA18 LYS 36 HG2 -0.01 0.06 -0.20 -0.04 1.46 1.27 1lmmA18 LYS 36 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1lmmA18 LYS 36 HD2 -0.03 0.15 -0.08 -0.04 1.69 1.69 1lmmA18 LYS 36 HD3 -0.03 -0.24 0.08 -0.04 1.68 1.46 1lmmA18 LYS 36 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 1lmmA18 LYS 36 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1lmmA18 THR 37 H -0.03 -0.08 -0.09 -0.55 8.28 7.53 1lmmA18 THR 37 HA -0.01 0.13 0.40 -0.75 4.39 4.16 1lmmA18 THR 37 HB -0.02 -0.04 -0.03 -0.04 4.32 4.19 1lmmA18 THR 37 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1lmmA18 PRO 38 HA -0.01 0.10 0.59 -0.51 4.44 4.61 1lmmA18 PRO 38 HB2 0.01 -0.00 0.03 -0.04 2.28 2.28 1lmmA18 PRO 38 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 1lmmA18 PRO 38 HG2 0.01 0.02 0.13 -0.04 2.03 2.14 1lmmA18 PRO 38 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1lmmA18 PRO 38 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 1lmmA18 PRO 38 HD3 0.00 0.14 0.25 -0.04 3.65 4.01 1lmmA18 LYS 39 H -0.01 0.22 0.07 -0.55 8.42 8.14 1lmmA18 LYS 39 HA -0.00 0.06 0.35 -0.75 4.32 3.97 1lmmA18 LYS 39 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.96 1lmmA18 LYS 39 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 1lmmA18 LYS 39 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 1lmmA18 LYS 39 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 1lmmA18 LYS 39 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1lmmA18 LYS 39 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1lmmA18 LYS 39 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1lmmA18 LYS 39 HE3 -0.02 0.03 0.02 -0.04 2.99 2.99 1lmmA18 THR 40 H 0.00 0.20 -0.04 -0.55 8.28 7.89 1lmmA18 THR 40 HA 0.01 0.20 0.25 -0.75 4.39 4.09 1lmmA18 THR 40 HB 0.00 0.18 -0.19 -0.04 4.32 4.27 1lmmA18 THR 40 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.10