============================================================================= 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 -2.181 6.653 -0.723 -99.200 -91.000 TRP6 7 1.020 -2.103 8.513 0.724 -99.200 -91.000 HIS 14 0.900 5.089 -9.538 3.686 -99.200 -91.000 TRP 24 1.040 0.898 -2.247 -7.445 -99.200 -91.000 TRP6 24 1.020 -0.260 -1.136 -9.169 -99.200 -91.000 PHE 30 1.000 11.134 -0.466 2.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA12 GLU 1 HA -0.02 -0.08 0.19 -0.75 4.29 3.62 1lmmA12 GLU 1 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 1lmmA12 GLU 1 HB3 -0.02 0.02 -0.08 -0.04 1.99 1.87 1lmmA12 GLU 1 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1lmmA12 GLU 1 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1lmmA12 ASP 2 H -0.02 0.09 0.03 -0.55 8.40 7.95 1lmmA12 ASP 2 HA -0.04 0.05 0.44 -0.75 4.63 4.33 1lmmA12 ASP 2 HB2 -0.03 -0.05 0.19 -0.04 2.71 2.77 1lmmA12 ASP 2 HB3 -0.04 0.06 0.16 -0.04 2.70 2.84 1lmmA12 CYS 3 H -0.04 0.45 0.38 -0.55 8.50 8.74 1lmmA12 CYS 3 HA -0.05 0.03 0.30 -0.75 4.58 4.11 1lmmA12 CYS 3 HB2 -0.05 0.05 0.15 -0.04 2.97 3.08 1lmmA12 CYS 3 HB3 -0.07 -0.01 0.10 -0.04 2.97 2.95 1lmmA12 ILE 4 H -0.06 0.04 0.15 -0.55 8.25 7.83 1lmmA12 ILE 4 HA -0.08 0.14 0.48 -0.75 4.18 3.96 1lmmA12 ILE 4 HB -0.08 0.05 0.02 -0.04 1.89 1.83 1lmmA12 ILE 4 HG12 -0.06 0.11 0.14 -0.04 1.49 1.64 1lmmA12 ILE 4 HG13 -0.09 -0.13 0.16 -0.04 1.21 1.11 1lmmA12 ILE 4 HG23 -0.05 0.04 0.04 -0.04 0.93 0.92 1lmmA12 ILE 4 HD13 -0.10 0.07 -0.22 -0.04 0.88 0.59 1lmmA12 PRO 5 HA -0.28 0.00 0.36 -0.51 4.44 4.01 1lmmA12 PRO 5 HB2 -0.36 0.13 -0.04 -0.04 2.28 1.97 1lmmA12 PRO 5 HB3 -0.35 -0.02 0.09 -0.04 2.02 1.71 1lmmA12 PRO 5 HG2 -0.14 0.00 0.07 -0.04 2.03 1.93 1lmmA12 PRO 5 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 1lmmA12 PRO 5 HD2 -0.12 0.04 0.16 -0.04 3.68 3.72 1lmmA12 PRO 5 HD3 -0.10 0.20 0.24 -0.04 3.65 3.94 1lmmA12 LYS 6 H -0.61 0.05 0.12 -0.55 8.42 7.42 1lmmA12 LYS 6 HA -0.36 0.02 0.31 -0.75 4.32 3.54 1lmmA12 LYS 6 HB2 -1.13 -0.01 0.07 -0.04 1.87 0.76 1lmmA12 LYS 6 HB3 -0.42 0.00 0.11 -0.04 1.79 1.44 1lmmA12 LYS 6 HG2 -0.15 -0.02 0.07 -0.04 1.46 1.32 1lmmA12 LYS 6 HG3 -0.26 -0.00 0.08 -0.04 1.46 1.24 1lmmA12 LYS 6 HD2 0.16 0.01 0.03 -0.04 1.69 1.85 1lmmA12 LYS 6 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 1lmmA12 LYS 6 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.87 1lmmA12 LYS 6 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1lmmA12 TRP 7 H -0.07 0.25 0.18 -0.55 7.97 7.79 1lmmA12 TRP 7 HA -0.03 0.15 0.27 -0.75 4.62 4.26 1lmmA12 TRP 7 HB2 -0.00 -0.02 0.19 -0.04 3.23 3.36 1lmmA12 TRP 7 HB3 -0.01 -0.01 0.04 -0.04 3.23 3.21 1lmmA12 TRP 7 HD1 -0.05 0.06 -0.01 -0.04 7.22 7.18 1lmmA12 TRP 7 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 1lmmA12 TRP 7 HE3 -0.00 -0.02 0.03 -0.04 7.59 7.55 1lmmA12 TRP 7 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 1lmmA12 TRP 7 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.05 1lmmA12 TRP 7 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1lmmA12 LYS 8 H 0.02 0.10 0.03 -0.55 8.42 8.02 1lmmA12 LYS 8 HA 0.04 0.18 0.91 -0.75 4.32 4.71 1lmmA12 LYS 8 HB2 -0.11 0.36 -0.26 -0.04 1.87 1.82 1lmmA12 LYS 8 HB3 -0.05 -0.11 -0.05 -0.04 1.79 1.54 1lmmA12 LYS 8 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.43 1lmmA12 LYS 8 HG3 -0.06 0.02 -0.04 -0.04 1.46 1.34 1lmmA12 LYS 8 HD2 -0.03 -0.08 -0.16 -0.04 1.69 1.38 1lmmA12 LYS 8 HD3 -0.01 0.10 -0.22 -0.04 1.68 1.50 1lmmA12 LYS 8 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 1lmmA12 LYS 8 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.81 1lmmA12 GLY 9 H 0.03 0.18 0.13 -0.55 8.43 8.21 1lmmA12 GLY 9 HA2 0.07 0.37 0.55 -0.51 4.01 4.48 1lmmA12 GLY 9 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 1lmmA12 CYS 10 H 0.10 0.21 0.18 -0.55 8.50 8.44 1lmmA12 CYS 10 HA 0.06 0.16 0.86 -0.75 4.58 4.91 1lmmA12 CYS 10 HB2 0.06 -0.05 0.17 -0.04 2.97 3.10 1lmmA12 CYS 10 HB3 0.06 0.05 0.00 -0.04 2.97 3.04 1lmmA12 VAL 11 H 0.06 0.06 -0.06 -0.55 8.24 7.75 1lmmA12 VAL 11 HA 0.11 0.17 0.59 -0.75 4.13 4.24 1lmmA12 VAL 11 HB -0.08 0.00 0.21 -0.04 2.12 2.22 1lmmA12 VAL 11 HG13 0.11 0.03 0.04 -0.04 0.97 1.11 1lmmA12 VAL 11 HG23 0.36 -0.01 0.04 -0.04 0.95 1.30 1lmmA12 ASN 12 H 0.07 0.32 -0.26 -0.55 8.53 8.11 1lmmA12 ASN 12 HA -0.03 0.19 0.59 -0.75 4.76 4.75 1lmmA12 ASN 12 HB2 -0.01 0.06 0.02 -0.04 2.88 2.90 1lmmA12 ASN 12 HB3 -0.04 0.13 -0.07 -0.04 2.79 2.77 1lmmA12 ASN 12 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 1lmmA12 ASN 12 HD22 -0.01 0.19 -0.08 -0.04 7.74 7.79 1lmmA12 ARG 13 H 0.03 0.11 0.09 -0.55 8.46 8.14 1lmmA12 ARG 13 HA 0.02 0.22 0.64 -0.75 4.34 4.46 1lmmA12 ARG 13 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 1lmmA12 ARG 13 HB3 0.02 -0.12 -0.02 -0.04 1.80 1.65 1lmmA12 ARG 13 HG2 0.02 0.03 -0.14 -0.04 1.67 1.54 1lmmA12 ARG 13 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 1lmmA12 ARG 13 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1lmmA12 ARG 13 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1lmmA12 HIS 14 H 0.15 -0.08 -0.09 -0.55 8.41 7.85 1lmmA12 HIS 14 HA 0.02 0.05 0.45 -0.75 4.63 4.39 1lmmA12 HIS 14 HB2 0.01 0.04 -0.42 -0.04 3.26 2.86 1lmmA12 HIS 14 HB3 0.01 0.06 0.24 -0.04 3.20 3.47 1lmmA12 HIS 14 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1lmmA12 HIS 14 HE1 0.06 -0.06 -0.05 -0.04 7.75 7.65 1lmmA12 GLY 15 H 0.03 -0.07 0.15 -0.55 8.43 8.00 1lmmA12 GLY 15 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 1lmmA12 GLY 15 HA3 0.01 0.32 0.91 -0.51 4.01 4.74 1lmmA12 ASP 16 H 0.02 -0.15 0.03 -0.55 8.40 7.75 1lmmA12 ASP 16 HA -0.01 0.18 0.39 -0.75 4.63 4.44 1lmmA12 ASP 16 HB2 0.01 -0.14 0.06 -0.04 2.71 2.60 1lmmA12 ASP 16 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1lmmA12 CYS 17 H -0.01 -0.17 -0.43 -0.55 8.50 7.34 1lmmA12 CYS 17 HA -0.04 -0.02 0.31 -0.75 4.58 4.08 1lmmA12 CYS 17 HB2 -0.03 0.15 -0.05 -0.04 2.97 2.99 1lmmA12 CYS 17 HB3 -0.05 -0.08 -0.13 -0.04 2.97 2.67 1lmmA12 CYS 18 H -0.06 0.03 0.11 -0.55 8.50 8.03 1lmmA12 CYS 18 HA -0.04 0.12 0.42 -0.75 4.58 4.32 1lmmA12 CYS 18 HB2 -0.06 -0.10 0.23 -0.04 2.97 3.00 1lmmA12 CYS 18 HB3 -0.06 -0.09 0.22 -0.04 2.97 3.00 1lmmA12 GLU 19 H -0.05 0.02 0.07 -0.55 8.60 8.10 1lmmA12 GLU 19 HA -0.03 0.16 0.38 -0.75 4.29 4.05 1lmmA12 GLU 19 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.03 1lmmA12 GLU 19 HB3 -0.03 -0.07 0.20 -0.04 1.99 2.05 1lmmA12 GLU 19 HG2 -0.04 -0.06 0.11 -0.04 2.34 2.31 1lmmA12 GLU 19 HG3 -0.03 0.07 0.06 -0.04 2.34 2.40 1lmmA12 GLY 20 H -0.03 0.11 0.09 -0.55 8.43 8.06 1lmmA12 GLY 20 HA2 -0.02 0.24 0.47 -0.51 4.01 4.19 1lmmA12 GLY 20 HA3 -0.02 -0.02 0.40 -0.51 4.01 3.86 1lmmA12 LEU 21 H -0.04 0.44 -1.01 -0.55 8.37 7.22 1lmmA12 LEU 21 HA -0.08 0.06 0.40 -0.75 4.35 3.97 1lmmA12 LEU 21 HB2 -0.07 -0.02 -0.27 -0.04 1.64 1.24 1lmmA12 LEU 21 HB3 -0.10 -0.06 -0.56 -0.04 1.64 0.88 1lmmA12 LEU 21 HG -0.06 -0.14 -0.31 -0.04 1.64 1.09 1lmmA12 LEU 21 HD13 -0.06 0.06 -0.25 -0.04 0.93 0.63 1lmmA12 LEU 21 HD23 -0.09 0.03 -0.11 -0.04 0.89 0.68 1lmmA12 GLU 22 H -0.14 0.55 0.26 -0.55 8.60 8.71 1lmmA12 GLU 22 HA -0.00 0.18 0.90 -0.75 4.29 4.62 1lmmA12 GLU 22 HB2 0.18 0.03 -0.10 -0.04 2.09 2.16 1lmmA12 GLU 22 HB3 0.07 0.06 -0.01 -0.04 1.99 2.07 1lmmA12 GLU 22 HG2 0.15 0.00 -0.01 -0.04 2.34 2.44 1lmmA12 GLU 22 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34 1lmmA12 CYS 23 H 0.07 0.18 0.06 -0.55 8.50 8.26 1lmmA12 CYS 23 HA 0.07 0.27 0.10 -0.75 4.58 4.26 1lmmA12 CYS 23 HB2 0.15 -0.05 -0.45 -0.04 2.97 2.57 1lmmA12 CYS 23 HB3 0.08 0.01 -0.21 -0.04 2.97 2.81 1lmmA12 TRP 24 H 0.23 0.67 0.18 -0.55 7.97 8.49 1lmmA12 TRP 24 HA 0.03 0.12 0.81 -0.75 4.62 4.83 1lmmA12 TRP 24 HB2 0.05 0.04 0.13 -0.04 3.23 3.40 1lmmA12 TRP 24 HB3 0.03 0.09 -0.06 -0.04 3.23 3.25 1lmmA12 TRP 24 HD1 0.03 0.02 -0.59 -0.04 7.22 6.64 1lmmA12 TRP 24 HE1 0.02 -0.02 -0.10 -0.04 10.20 10.06 1lmmA12 TRP 24 HE3 0.02 -0.01 -0.03 -0.04 7.59 7.53 1lmmA12 TRP 24 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.37 1lmmA12 TRP 24 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.07 1lmmA12 TRP 24 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 1lmmA12 LYS 25 H 0.13 0.15 0.12 -0.55 8.42 8.27 1lmmA12 LYS 25 HA 0.12 -0.01 0.40 -0.75 4.32 4.08 1lmmA12 LYS 25 HB2 0.04 -0.07 0.09 -0.04 1.87 1.90 1lmmA12 LYS 25 HB3 0.01 0.15 -0.05 -0.04 1.79 1.85 1lmmA12 LYS 25 HG2 -0.03 0.24 -0.13 -0.04 1.46 1.50 1lmmA12 LYS 25 HG3 0.04 -0.18 -0.21 -0.04 1.46 1.07 1lmmA12 LYS 25 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 1lmmA12 LYS 25 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.61 1lmmA12 LYS 25 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1lmmA12 LYS 25 HE3 -0.17 0.13 -0.07 -0.04 2.99 2.83 1lmmA12 ARG 26 H 0.08 0.49 0.07 -0.55 8.46 8.55 1lmmA12 ARG 26 HA 0.06 0.11 0.46 -0.75 4.34 4.22 1lmmA12 ARG 26 HB2 0.07 0.24 0.04 -0.04 1.90 2.21 1lmmA12 ARG 26 HB3 0.04 -0.32 0.17 -0.04 1.80 1.65 1lmmA12 ARG 26 HG2 0.04 -0.06 0.05 -0.04 1.67 1.67 1lmmA12 ARG 26 HG3 0.07 0.04 0.04 -0.04 1.67 1.78 1lmmA12 ARG 26 HD2 0.12 0.09 -0.02 -0.04 3.22 3.36 1lmmA12 ARG 26 HD3 0.10 0.04 -0.05 -0.04 3.22 3.27 1lmmA12 ARG 27 H 0.02 0.06 0.14 -0.55 8.46 8.13 1lmmA12 ARG 27 HA -0.01 0.13 0.42 -0.75 4.34 4.13 1lmmA12 ARG 27 HB2 0.00 -0.05 0.19 -0.04 1.90 2.00 1lmmA12 ARG 27 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 1lmmA12 ARG 27 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 1lmmA12 ARG 27 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 1lmmA12 ARG 27 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1lmmA12 ARG 27 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1lmmA12 ARG 28 H 0.01 -0.18 -0.01 -0.55 8.46 7.72 1lmmA12 ARG 28 HA -0.03 0.26 0.83 -0.75 4.34 4.64 1lmmA12 ARG 28 HB2 -0.00 -0.08 -0.05 -0.04 1.90 1.72 1lmmA12 ARG 28 HB3 -0.00 -0.01 -0.06 -0.04 1.80 1.68 1lmmA12 ARG 28 HG2 -0.02 0.12 0.02 -0.04 1.67 1.75 1lmmA12 ARG 28 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1lmmA12 ARG 28 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1lmmA12 ARG 28 HD3 -0.03 0.05 0.08 -0.04 3.22 3.28 1lmmA12 SER 29 H 0.02 -0.16 0.11 -0.55 8.46 7.88 1lmmA12 SER 29 HA 0.05 0.07 0.38 -0.75 4.49 4.23 1lmmA12 SER 29 HB2 0.06 0.02 0.13 -0.04 3.95 4.12 1lmmA12 SER 29 HB3 0.06 -0.07 0.12 -0.04 3.93 4.00 1lmmA12 PHE 30 H 0.26 0.04 0.12 -0.55 8.34 8.20 1lmmA12 PHE 30 HA 0.04 0.15 0.36 -0.75 4.62 4.42 1lmmA12 PHE 30 HB2 0.04 -0.01 0.15 -0.04 3.15 3.29 1lmmA12 PHE 30 HB3 0.06 0.03 0.13 -0.04 3.06 3.24 1lmmA12 PHE 30 HD2 0.04 -0.09 0.10 -0.04 7.28 7.29 1lmmA12 PHE 30 HE2 0.03 0.01 0.04 -0.04 7.38 7.42 1lmmA12 PHE 30 HZ 0.02 0.03 0.03 -0.04 7.32 7.36 1lmmA12 GLU 31 H 0.50 0.08 0.13 -0.55 8.60 8.76 1lmmA12 GLU 31 HA 0.18 0.37 0.79 -0.75 4.29 4.88 1lmmA12 GLU 31 HB2 0.20 -0.02 -0.66 -0.04 2.09 1.56 1lmmA12 GLU 31 HB3 0.15 0.04 -0.31 -0.04 1.99 1.84 1lmmA12 GLU 31 HG2 0.31 -0.02 0.05 -0.04 2.34 2.63 1lmmA12 GLU 31 HG3 0.24 -0.20 -0.05 -0.04 2.34 2.29 1lmmA12 VAL 32 H 0.19 0.60 0.08 -0.55 8.24 8.56 1lmmA12 VAL 32 HA 0.12 0.11 0.46 -0.75 4.13 4.07 1lmmA12 VAL 32 HB 0.22 -0.10 -0.24 -0.04 2.12 1.95 1lmmA12 VAL 32 HG13 0.16 0.06 -0.36 -0.04 0.97 0.79 1lmmA12 VAL 32 HG23 0.16 0.03 -0.02 -0.04 0.95 1.09 1lmmA12 CYS 33 H 0.05 0.66 0.07 -0.55 8.50 8.74 1lmmA12 CYS 33 HA -0.02 0.12 -0.14 -0.75 4.58 3.79 1lmmA12 CYS 33 HB2 -0.01 0.26 0.05 -0.04 2.97 3.23 1lmmA12 CYS 33 HB3 -0.05 -0.01 -0.18 -0.04 2.97 2.68 1lmmA12 VAL 34 H -0.17 0.45 0.20 -0.55 8.24 8.17 1lmmA12 VAL 34 HA -0.08 0.05 0.78 -0.75 4.13 4.12 1lmmA12 VAL 34 HB -0.20 0.03 -0.08 -0.04 2.12 1.83 1lmmA12 VAL 34 HG13 -1.00 0.00 0.11 -0.04 0.97 0.04 1lmmA12 VAL 34 HG23 -0.25 0.03 -0.01 -0.04 0.95 0.68 1lmmA12 PRO 35 HA -0.09 -0.11 0.33 -0.51 4.44 4.05 1lmmA12 PRO 35 HB2 -0.06 0.17 -0.14 -0.04 2.28 2.21 1lmmA12 PRO 35 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.93 1lmmA12 PRO 35 HG2 -0.05 0.09 0.08 -0.04 2.03 2.11 1lmmA12 PRO 35 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 1lmmA12 PRO 35 HD2 -0.05 0.10 0.25 -0.04 3.68 3.94 1lmmA12 PRO 35 HD3 -0.09 0.08 0.10 -0.04 3.65 3.70 1lmmA12 LYS 36 H -0.07 0.02 0.03 -0.55 8.42 7.85 1lmmA12 LYS 36 HA -0.09 0.12 0.47 -0.75 4.32 4.08 1lmmA12 LYS 36 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 1lmmA12 LYS 36 HB3 -0.02 0.07 0.15 -0.04 1.79 1.95 1lmmA12 LYS 36 HG2 -0.04 0.21 -0.05 -0.04 1.46 1.55 1lmmA12 LYS 36 HG3 -0.03 -0.06 0.13 -0.04 1.46 1.46 1lmmA12 LYS 36 HD2 0.00 0.06 0.10 -0.04 1.69 1.81 1lmmA12 LYS 36 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.70 1lmmA12 LYS 36 HE2 0.00 -0.09 0.12 -0.04 2.99 2.98 1lmmA12 LYS 36 HE3 0.01 0.04 0.06 -0.04 2.99 3.06 1lmmA12 THR 37 H -0.02 0.04 0.12 -0.55 8.28 7.87 1lmmA12 THR 37 HA -0.00 0.16 0.46 -0.75 4.39 4.26 1lmmA12 THR 37 HB -0.01 -0.06 0.10 -0.04 4.32 4.31 1lmmA12 THR 37 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 1lmmA12 PRO 38 HA -0.01 0.17 0.39 -0.51 4.44 4.47 1lmmA12 PRO 38 HB2 -0.00 -0.03 0.19 -0.04 2.28 2.40 1lmmA12 PRO 38 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1lmmA12 PRO 38 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1lmmA12 PRO 38 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1lmmA12 PRO 38 HD2 -0.00 0.07 0.05 -0.04 3.68 3.76 1lmmA12 PRO 38 HD3 0.00 0.13 0.23 -0.04 3.65 3.96 1lmmA12 LYS 39 H -0.01 0.27 -0.78 -0.55 8.42 7.35 1lmmA12 LYS 39 HA -0.01 0.01 0.43 -0.75 4.32 4.00 1lmmA12 LYS 39 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 1lmmA12 LYS 39 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1lmmA12 LYS 39 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.40 1lmmA12 LYS 39 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1lmmA12 LYS 39 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1lmmA12 LYS 39 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1lmmA12 LYS 39 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1lmmA12 LYS 39 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1lmmA12 THR 40 H -0.01 0.13 0.15 -0.55 8.28 8.00 1lmmA12 THR 40 HA -0.01 0.18 0.49 -0.75 4.39 4.29 1lmmA12 THR 40 HB -0.01 0.08 -0.21 -0.04 4.32 4.13 1lmmA12 THR 40 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17