============================================================================= 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 -2.936 6.309 -1.764 -99.200 -91.000 TRP6 7 1.020 -2.374 7.932 -3.382 -99.200 -91.000 HIS 14 0.900 6.309 -8.058 1.251 -99.200 -91.000 TRP 24 1.040 0.866 -2.331 -7.431 -99.200 -91.000 TRP6 24 1.020 -0.556 -1.097 -8.849 -99.200 -91.000 PHE 30 1.000 10.561 -0.666 1.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA9 GLU 1 HA 0.00 -0.10 0.20 -0.75 4.29 3.63 1lmmA9 GLU 1 HB2 0.00 -0.02 0.00 -0.04 2.09 2.03 1lmmA9 GLU 1 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 1lmmA9 GLU 1 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1lmmA9 GLU 1 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1lmmA9 ASP 2 H -0.00 0.06 0.06 -0.55 8.40 7.97 1lmmA9 ASP 2 HA -0.00 -0.04 0.45 -0.75 4.63 4.28 1lmmA9 ASP 2 HB2 -0.00 0.07 0.04 -0.04 2.71 2.77 1lmmA9 ASP 2 HB3 -0.00 -0.05 0.12 -0.04 2.70 2.74 1lmmA9 CYS 3 H -0.00 0.02 0.23 -0.55 8.50 8.21 1lmmA9 CYS 3 HA 0.00 0.09 0.34 -0.75 4.58 4.27 1lmmA9 CYS 3 HB2 0.00 -0.03 0.18 -0.04 2.97 3.09 1lmmA9 CYS 3 HB3 0.00 -0.05 0.16 -0.04 2.97 3.04 1lmmA9 ILE 4 H 0.01 0.00 0.13 -0.55 8.25 7.84 1lmmA9 ILE 4 HA 0.01 0.14 0.35 -0.75 4.18 3.93 1lmmA9 ILE 4 HB 0.02 0.11 0.02 -0.04 1.89 2.00 1lmmA9 ILE 4 HG12 0.00 -0.16 0.07 -0.04 1.49 1.36 1lmmA9 ILE 4 HG13 0.01 -0.10 0.09 -0.04 1.21 1.16 1lmmA9 ILE 4 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 1lmmA9 ILE 4 HD13 0.02 0.03 -0.50 -0.04 0.88 0.39 1lmmA9 PRO 5 HA 0.02 0.07 0.53 -0.51 4.44 4.55 1lmmA9 PRO 5 HB2 0.05 0.05 0.03 -0.04 2.28 2.37 1lmmA9 PRO 5 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1lmmA9 PRO 5 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 1lmmA9 PRO 5 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1lmmA9 PRO 5 HD2 0.03 0.08 0.13 -0.04 3.68 3.88 1lmmA9 PRO 5 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 1lmmA9 LYS 6 H 0.05 0.15 0.14 -0.55 8.42 8.20 1lmmA9 LYS 6 HA 0.13 -0.03 0.28 -0.75 4.32 3.95 1lmmA9 LYS 6 HB2 0.34 -0.00 0.07 -0.04 1.87 2.23 1lmmA9 LYS 6 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 1lmmA9 LYS 6 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.39 1lmmA9 LYS 6 HG3 -0.02 0.05 -0.28 -0.04 1.46 1.17 1lmmA9 LYS 6 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1lmmA9 LYS 6 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 1lmmA9 LYS 6 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.82 1lmmA9 LYS 6 HE3 -0.31 0.00 -0.03 -0.04 2.99 2.61 1lmmA9 TRP 7 H 0.26 0.18 0.11 -0.55 7.97 7.98 1lmmA9 TRP 7 HA -0.02 0.13 0.34 -0.75 4.62 4.31 1lmmA9 TRP 7 HB2 -0.01 0.21 -0.06 -0.04 3.23 3.33 1lmmA9 TRP 7 HB3 0.00 -0.05 0.20 -0.04 3.23 3.34 1lmmA9 TRP 7 HD1 -0.04 -0.18 -0.10 -0.04 7.22 6.85 1lmmA9 TRP 7 HE1 -0.04 0.02 0.00 -0.04 10.20 10.14 1lmmA9 TRP 7 HE3 0.01 -0.01 0.02 -0.04 7.59 7.56 1lmmA9 TRP 7 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 1lmmA9 TRP 7 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.07 1lmmA9 TRP 7 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 1lmmA9 LYS 8 H 0.09 0.08 0.02 -0.55 8.42 8.05 1lmmA9 LYS 8 HA 0.11 0.12 0.75 -0.75 4.32 4.55 1lmmA9 LYS 8 HB2 0.07 0.33 -0.01 -0.04 1.87 2.22 1lmmA9 LYS 8 HB3 0.07 -0.14 0.13 -0.04 1.79 1.81 1lmmA9 LYS 8 HG2 0.12 0.23 -0.63 -0.04 1.46 1.13 1lmmA9 LYS 8 HG3 0.06 -0.08 -0.08 -0.04 1.46 1.32 1lmmA9 LYS 8 HD2 0.08 -0.16 0.13 -0.04 1.69 1.69 1lmmA9 LYS 8 HD3 0.12 0.27 0.18 -0.04 1.68 2.20 1lmmA9 LYS 8 HE2 0.06 -0.01 0.03 -0.04 2.99 3.02 1lmmA9 LYS 8 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 1lmmA9 GLY 9 H 0.09 0.10 0.17 -0.55 8.43 8.25 1lmmA9 GLY 9 HA2 0.10 0.33 0.49 -0.51 4.01 4.41 1lmmA9 GLY 9 HA3 0.14 -0.02 0.40 -0.51 4.01 4.02 1lmmA9 CYS 10 H 0.07 0.13 0.09 -0.55 8.50 8.24 1lmmA9 CYS 10 HA 0.04 0.30 0.74 -0.75 4.58 4.91 1lmmA9 CYS 10 HB2 -0.06 -0.02 -0.05 -0.04 2.97 2.81 1lmmA9 CYS 10 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.91 1lmmA9 VAL 11 H 0.13 0.09 -0.07 -0.55 8.24 7.84 1lmmA9 VAL 11 HA 0.18 -0.01 0.39 -0.75 4.13 3.94 1lmmA9 VAL 11 HB 0.11 0.06 0.19 -0.04 2.12 2.43 1lmmA9 VAL 11 HG13 0.10 0.01 -0.02 -0.04 0.97 1.02 1lmmA9 VAL 11 HG23 0.30 -0.02 0.09 -0.04 0.95 1.28 1lmmA9 ASN 12 H 0.14 0.11 0.35 -0.55 8.53 8.58 1lmmA9 ASN 12 HA 0.05 0.06 0.41 -0.75 4.76 4.52 1lmmA9 ASN 12 HB2 0.05 0.23 -0.29 -0.04 2.88 2.83 1lmmA9 ASN 12 HB3 0.04 -0.07 0.03 -0.04 2.79 2.75 1lmmA9 ASN 12 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1lmmA9 ASN 12 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 1lmmA9 ARG 13 H 0.04 0.18 0.13 -0.55 8.46 8.25 1lmmA9 ARG 13 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1lmmA9 ARG 13 HB2 0.04 0.23 0.09 -0.04 1.90 2.21 1lmmA9 ARG 13 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 1lmmA9 ARG 13 HG2 0.02 -0.08 -0.42 -0.04 1.67 1.15 1lmmA9 ARG 13 HG3 0.02 0.06 -0.09 -0.04 1.67 1.62 1lmmA9 ARG 13 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1lmmA9 ARG 13 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1lmmA9 HIS 14 H 0.17 -0.14 -0.36 -0.55 8.41 7.54 1lmmA9 HIS 14 HA 0.00 0.01 0.26 -0.75 4.63 4.15 1lmmA9 HIS 14 HB2 0.01 -0.02 -0.36 -0.04 3.26 2.84 1lmmA9 HIS 14 HB3 0.00 0.08 0.24 -0.04 3.20 3.47 1lmmA9 HIS 14 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 1lmmA9 HIS 14 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.57 1lmmA9 GLY 15 H 0.06 0.12 -0.37 -0.55 8.43 7.70 1lmmA9 GLY 15 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 1lmmA9 GLY 15 HA3 0.02 0.15 0.46 -0.51 4.01 4.13 1lmmA9 ASP 16 H 0.02 0.02 0.12 -0.55 8.40 8.02 1lmmA9 ASP 16 HA 0.01 0.25 0.86 -0.75 4.63 5.00 1lmmA9 ASP 16 HB2 0.03 0.12 0.19 -0.04 2.71 3.01 1lmmA9 ASP 16 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 1lmmA9 CYS 17 H -0.00 -0.03 -0.30 -0.55 8.50 7.62 1lmmA9 CYS 17 HA -0.00 0.04 0.39 -0.75 4.58 4.25 1lmmA9 CYS 17 HB2 -0.03 -0.01 -0.05 -0.04 2.97 2.85 1lmmA9 CYS 17 HB3 -0.03 0.08 -0.15 -0.04 2.97 2.84 1lmmA9 CYS 18 H -0.01 -0.01 0.06 -0.55 8.50 7.99 1lmmA9 CYS 18 HA -0.00 0.17 0.49 -0.75 4.58 4.48 1lmmA9 CYS 18 HB2 0.00 -0.13 0.21 -0.04 2.97 3.02 1lmmA9 CYS 18 HB3 -0.00 -0.09 0.23 -0.04 2.97 3.07 1lmmA9 GLU 19 H -0.01 0.01 0.10 -0.55 8.60 8.15 1lmmA9 GLU 19 HA -0.01 0.16 0.36 -0.75 4.29 4.04 1lmmA9 GLU 19 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 1lmmA9 GLU 19 HB3 -0.02 -0.18 0.19 -0.04 1.99 1.94 1lmmA9 GLU 19 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 1lmmA9 GLU 19 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1lmmA9 GLY 20 H -0.02 0.09 0.09 -0.55 8.43 8.05 1lmmA9 GLY 20 HA2 -0.03 0.25 0.43 -0.51 4.01 4.16 1lmmA9 GLY 20 HA3 -0.03 -0.01 0.39 -0.51 4.01 3.86 1lmmA9 LEU 21 H -0.05 0.38 -1.06 -0.55 8.37 7.09 1lmmA9 LEU 21 HA -0.14 0.07 0.39 -0.75 4.35 3.92 1lmmA9 LEU 21 HB2 -0.09 -0.01 -0.25 -0.04 1.64 1.25 1lmmA9 LEU 21 HB3 -0.13 -0.05 -0.52 -0.04 1.64 0.90 1lmmA9 LEU 21 HG -0.05 -0.15 -0.26 -0.04 1.64 1.14 1lmmA9 LEU 21 HD13 -0.03 0.06 -0.19 -0.04 0.93 0.74 1lmmA9 LEU 21 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.76 1lmmA9 GLU 22 H -0.30 0.62 0.25 -0.55 8.60 8.62 1lmmA9 GLU 22 HA -0.12 0.21 0.89 -0.75 4.29 4.51 1lmmA9 GLU 22 HB2 -0.03 0.01 -0.04 -0.04 2.09 2.00 1lmmA9 GLU 22 HB3 -0.06 0.06 -0.03 -0.04 1.99 1.92 1lmmA9 GLU 22 HG2 -0.60 0.12 0.17 -0.04 2.34 1.99 1lmmA9 GLU 22 HG3 -0.51 -0.02 -0.11 -0.04 2.34 1.66 1lmmA9 CYS 23 H -0.10 0.21 0.05 -0.55 8.50 8.11 1lmmA9 CYS 23 HA -0.15 0.21 0.47 -0.75 4.58 4.36 1lmmA9 CYS 23 HB2 -0.16 0.00 -0.06 -0.04 2.97 2.72 1lmmA9 CYS 23 HB3 -0.18 0.01 -0.04 -0.04 2.97 2.72 1lmmA9 TRP 24 H -0.02 0.67 0.16 -0.55 7.97 8.23 1lmmA9 TRP 24 HA -0.11 0.13 0.85 -0.75 4.62 4.73 1lmmA9 TRP 24 HB2 -0.14 0.07 0.09 -0.04 3.23 3.20 1lmmA9 TRP 24 HB3 -0.11 0.06 -0.08 -0.04 3.23 3.06 1lmmA9 TRP 24 HD1 -0.10 0.09 -0.45 -0.04 7.22 6.73 1lmmA9 TRP 24 HE1 -0.06 -0.02 -0.10 -0.04 10.20 9.98 1lmmA9 TRP 24 HE3 -0.14 -0.01 -0.05 -0.04 7.59 7.35 1lmmA9 TRP 24 HZ2 -0.05 -0.01 -0.04 -0.04 7.44 7.30 1lmmA9 TRP 24 HZ3 -0.09 -0.02 -0.03 -0.04 7.13 6.95 1lmmA9 TRP 24 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.07 1lmmA9 LYS 25 H 0.02 0.16 0.13 -0.55 8.42 8.18 1lmmA9 LYS 25 HA -0.05 0.01 0.58 -0.75 4.32 4.11 1lmmA9 LYS 25 HB2 -0.06 -0.06 0.11 -0.04 1.87 1.81 1lmmA9 LYS 25 HB3 -0.05 0.18 -0.05 -0.04 1.79 1.83 1lmmA9 LYS 25 HG2 -0.16 0.00 -0.26 -0.04 1.46 1.00 1lmmA9 LYS 25 HG3 -0.18 -0.10 -0.09 -0.04 1.46 1.05 1lmmA9 LYS 25 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 1lmmA9 LYS 25 HD3 -0.04 0.21 -0.08 -0.04 1.68 1.73 1lmmA9 LYS 25 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 1lmmA9 LYS 25 HE3 -0.24 -0.08 -0.06 -0.04 2.99 2.56 1lmmA9 ARG 26 H -0.00 0.47 0.07 -0.55 8.46 8.45 1lmmA9 ARG 26 HA -0.01 0.10 0.52 -0.75 4.34 4.20 1lmmA9 ARG 26 HB2 0.02 0.16 0.03 -0.04 1.90 2.08 1lmmA9 ARG 26 HB3 0.03 -0.16 0.02 -0.04 1.80 1.65 1lmmA9 ARG 26 HG2 0.02 -0.12 0.08 -0.04 1.67 1.61 1lmmA9 ARG 26 HG3 0.00 0.06 0.06 -0.04 1.67 1.76 1lmmA9 ARG 26 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1lmmA9 ARG 26 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1lmmA9 ARG 27 H 0.00 0.02 0.10 -0.55 8.46 8.03 1lmmA9 ARG 27 HA -0.01 0.15 0.47 -0.75 4.34 4.20 1lmmA9 ARG 27 HB2 0.01 -0.09 0.23 -0.04 1.90 2.01 1lmmA9 ARG 27 HB3 0.01 0.04 0.09 -0.04 1.80 1.89 1lmmA9 ARG 27 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1lmmA9 ARG 27 HG3 -0.02 0.05 0.02 -0.04 1.67 1.68 1lmmA9 ARG 27 HD2 0.00 -0.04 0.07 -0.04 3.22 3.21 1lmmA9 ARG 27 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 1lmmA9 ARG 28 H 0.02 -0.04 0.13 -0.55 8.46 8.03 1lmmA9 ARG 28 HA 0.03 0.22 0.74 -0.75 4.34 4.57 1lmmA9 ARG 28 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1lmmA9 ARG 28 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.76 1lmmA9 ARG 28 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 1lmmA9 ARG 28 HG3 0.03 0.06 0.07 -0.04 1.67 1.79 1lmmA9 ARG 28 HD2 0.02 0.05 -0.04 -0.04 3.22 3.20 1lmmA9 ARG 28 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 1lmmA9 SER 29 H 0.05 -0.14 0.04 -0.55 8.46 7.86 1lmmA9 SER 29 HA 0.09 0.05 0.37 -0.75 4.49 4.24 1lmmA9 SER 29 HB2 0.09 0.08 -0.00 -0.04 3.95 4.07 1lmmA9 SER 29 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1lmmA9 PHE 30 H 0.22 0.03 0.08 -0.55 8.34 8.12 1lmmA9 PHE 30 HA 0.02 0.17 0.38 -0.75 4.62 4.44 1lmmA9 PHE 30 HB2 0.02 -0.00 0.16 -0.04 3.15 3.29 1lmmA9 PHE 30 HB3 0.03 0.10 0.13 -0.04 3.06 3.27 1lmmA9 PHE 30 HD2 0.03 0.06 0.06 -0.04 7.28 7.39 1lmmA9 PHE 30 HE2 0.04 -0.01 0.03 -0.04 7.38 7.40 1lmmA9 PHE 30 HZ 0.05 0.00 0.02 -0.04 7.32 7.35 1lmmA9 GLU 31 H -0.47 0.06 0.12 -0.55 8.60 7.77 1lmmA9 GLU 31 HA -0.06 0.32 0.87 -0.75 4.29 4.67 1lmmA9 GLU 31 HB2 -0.13 0.02 -0.46 -0.04 2.09 1.49 1lmmA9 GLU 31 HB3 -0.26 0.03 -0.19 -0.04 1.99 1.53 1lmmA9 GLU 31 HG2 -0.78 -0.06 0.04 -0.04 2.34 1.51 1lmmA9 GLU 31 HG3 -0.18 -0.12 -0.22 -0.04 2.34 1.78 1lmmA9 VAL 32 H -0.03 0.66 0.13 -0.55 8.24 8.46 1lmmA9 VAL 32 HA -0.00 0.20 0.50 -0.75 4.13 4.08 1lmmA9 VAL 32 HB -0.06 0.03 -0.19 -0.04 2.12 1.87 1lmmA9 VAL 32 HG13 0.07 0.03 -0.47 -0.04 0.97 0.56 1lmmA9 VAL 32 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 1lmmA9 CYS 33 H -0.04 0.76 0.18 -0.55 8.50 8.86 1lmmA9 CYS 33 HA -0.17 0.10 0.20 -0.75 4.58 3.96 1lmmA9 CYS 33 HB2 -0.03 0.18 0.02 -0.04 2.97 3.11 1lmmA9 CYS 33 HB3 -0.06 -0.08 -0.16 -0.04 2.97 2.64 1lmmA9 VAL 34 H -0.30 0.27 0.13 -0.55 8.24 7.80 1lmmA9 VAL 34 HA -0.28 0.07 0.67 -0.75 4.13 3.83 1lmmA9 VAL 34 HB -0.60 0.08 -0.08 -0.04 2.12 1.48 1lmmA9 VAL 34 HG13 -1.41 -0.04 0.07 -0.04 0.97 -0.45 1lmmA9 VAL 34 HG23 -0.57 0.03 -0.10 -0.04 0.95 0.27 1lmmA9 PRO 35 HA -0.11 -0.13 0.33 -0.51 4.44 4.03 1lmmA9 PRO 35 HB2 -0.03 0.24 -0.10 -0.04 2.28 2.34 1lmmA9 PRO 35 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.91 1lmmA9 PRO 35 HG2 0.00 0.16 0.06 -0.04 2.03 2.21 1lmmA9 PRO 35 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 1lmmA9 PRO 35 HD2 -0.05 0.15 0.20 -0.04 3.68 3.93 1lmmA9 PRO 35 HD3 -0.00 0.02 0.07 -0.04 3.65 3.70 1lmmA9 LYS 36 H -0.09 0.02 0.00 -0.55 8.42 7.79 1lmmA9 LYS 36 HA -0.11 0.09 0.36 -0.75 4.32 3.91 1lmmA9 LYS 36 HB2 -0.02 0.01 0.01 -0.04 1.87 1.82 1lmmA9 LYS 36 HB3 -0.05 0.12 0.12 -0.04 1.79 1.94 1lmmA9 LYS 36 HG2 -0.04 -0.12 0.10 -0.04 1.46 1.36 1lmmA9 LYS 36 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 1lmmA9 LYS 36 HD2 -0.02 0.09 0.07 -0.04 1.69 1.78 1lmmA9 LYS 36 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.53 1lmmA9 LYS 36 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 1lmmA9 LYS 36 HE3 -0.02 -0.01 0.10 -0.04 2.99 3.03 1lmmA9 THR 37 H -0.03 -0.05 -0.05 -0.55 8.28 7.61 1lmmA9 THR 37 HA -0.00 0.10 0.43 -0.75 4.39 4.16 1lmmA9 THR 37 HB -0.00 -0.04 0.06 -0.04 4.32 4.29 1lmmA9 THR 37 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 1lmmA9 PRO 38 HA 0.03 0.16 0.43 -0.51 4.44 4.54 1lmmA9 PRO 38 HB2 0.02 -0.04 0.09 -0.04 2.28 2.32 1lmmA9 PRO 38 HB3 0.03 0.05 0.07 -0.04 2.02 2.14 1lmmA9 PRO 38 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 1lmmA9 PRO 38 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 1lmmA9 PRO 38 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1lmmA9 PRO 38 HD3 0.01 0.14 0.25 -0.04 3.65 4.00 1lmmA9 LYS 39 H 0.01 0.08 0.05 -0.55 8.42 8.01 1lmmA9 LYS 39 HA 0.01 0.04 0.41 -0.75 4.32 4.03 1lmmA9 LYS 39 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1lmmA9 LYS 39 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1lmmA9 LYS 39 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1lmmA9 LYS 39 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1lmmA9 LYS 39 HD2 0.01 -0.04 0.11 -0.04 1.69 1.73 1lmmA9 LYS 39 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1lmmA9 LYS 39 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1lmmA9 LYS 39 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1lmmA9 THR 40 H 0.01 0.25 0.14 -0.55 8.28 8.13 1lmmA9 THR 40 HA 0.00 0.17 0.52 -0.75 4.39 4.33 1lmmA9 THR 40 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1lmmA9 THR 40 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18