============================================================================= 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 -0.460 7.850 -1.078 -99.200 -91.000 TRP6 7 1.020 1.284 9.177 -1.944 -99.200 -91.000 HIS 14 0.900 5.446 -7.547 0.690 -99.200 -91.000 TRP 24 1.040 0.735 -1.785 -7.511 -99.200 -91.000 TRP6 24 1.020 -0.347 -0.267 -8.947 -99.200 -91.000 PHE 30 1.000 10.682 1.399 2.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA11 GLU 1 HA 0.00 -0.06 0.18 -0.75 4.29 3.66 1lmmA11 GLU 1 HB2 0.00 0.00 0.02 -0.04 2.09 2.07 1lmmA11 GLU 1 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 1lmmA11 GLU 1 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 1lmmA11 GLU 1 HG3 0.00 0.04 -0.36 -0.04 2.34 1.98 1lmmA11 ASP 2 H 0.00 0.09 0.03 -0.55 8.40 7.97 1lmmA11 ASP 2 HA 0.00 0.08 0.45 -0.75 4.63 4.41 1lmmA11 ASP 2 HB2 0.00 -0.02 0.20 -0.04 2.71 2.85 1lmmA11 ASP 2 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 1lmmA11 CYS 3 H 0.00 0.55 0.34 -0.55 8.50 8.85 1lmmA11 CYS 3 HA 0.01 0.05 0.38 -0.75 4.58 4.26 1lmmA11 CYS 3 HB2 0.00 0.13 0.13 -0.04 2.97 3.20 1lmmA11 CYS 3 HB3 0.01 -0.01 -0.09 -0.04 2.97 2.84 1lmmA11 ILE 4 H 0.01 0.11 0.12 -0.55 8.25 7.94 1lmmA11 ILE 4 HA 0.03 0.12 0.51 -0.75 4.18 4.08 1lmmA11 ILE 4 HB 0.02 0.05 0.11 -0.04 1.89 2.03 1lmmA11 ILE 4 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.42 1lmmA11 ILE 4 HG13 0.05 0.08 -0.06 -0.04 1.21 1.24 1lmmA11 ILE 4 HG23 0.02 -0.01 0.07 -0.04 0.93 0.97 1lmmA11 ILE 4 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.88 1lmmA11 PRO 5 HA 0.05 0.06 0.32 -0.51 4.44 4.37 1lmmA11 PRO 5 HB2 0.12 -0.05 -0.05 -0.04 2.28 2.26 1lmmA11 PRO 5 HB3 0.06 0.01 0.11 -0.04 2.02 2.17 1lmmA11 PRO 5 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1lmmA11 PRO 5 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 1lmmA11 PRO 5 HD2 0.05 0.04 0.18 -0.04 3.68 3.90 1lmmA11 PRO 5 HD3 0.02 0.39 0.32 -0.04 3.65 4.35 1lmmA11 LYS 6 H 0.17 0.13 0.12 -0.55 8.42 8.28 1lmmA11 LYS 6 HA 0.03 0.26 0.78 -0.75 4.32 4.63 1lmmA11 LYS 6 HB2 -0.06 0.14 0.43 -0.04 1.87 2.33 1lmmA11 LYS 6 HB3 0.01 -0.07 0.23 -0.04 1.79 1.92 1lmmA11 LYS 6 HG2 0.24 -0.08 0.13 -0.04 1.46 1.71 1lmmA11 LYS 6 HG3 0.30 0.00 0.13 -0.04 1.46 1.85 1lmmA11 LYS 6 HD2 0.01 0.00 0.09 -0.04 1.69 1.75 1lmmA11 LYS 6 HD3 0.00 0.02 0.12 -0.04 1.68 1.78 1lmmA11 LYS 6 HE2 0.11 -0.02 0.05 -0.04 2.99 3.09 1lmmA11 LYS 6 HE3 0.22 -0.01 0.03 -0.04 2.99 3.19 1lmmA11 TRP 7 H 0.22 0.37 -0.58 -0.55 7.97 7.43 1lmmA11 TRP 7 HA 0.02 0.17 0.62 -0.75 4.62 4.67 1lmmA11 TRP 7 HB2 0.01 -0.05 -0.13 -0.04 3.23 3.02 1lmmA11 TRP 7 HB3 0.02 -0.01 0.16 -0.04 3.23 3.36 1lmmA11 TRP 7 HD1 -0.01 -0.18 -0.49 -0.04 7.22 6.50 1lmmA11 TRP 7 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.11 1lmmA11 TRP 7 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1lmmA11 TRP 7 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1lmmA11 TRP 7 HZ3 0.03 -0.03 -0.00 -0.04 7.13 7.08 1lmmA11 TRP 7 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.14 1lmmA11 LYS 8 H 0.09 0.15 0.11 -0.55 8.42 8.21 1lmmA11 LYS 8 HA 0.13 0.17 0.98 -0.75 4.32 4.84 1lmmA11 LYS 8 HB2 0.09 -0.01 -0.04 -0.04 1.87 1.87 1lmmA11 LYS 8 HB3 0.06 0.04 0.04 -0.04 1.79 1.89 1lmmA11 LYS 8 HG2 0.08 -0.07 0.10 -0.04 1.46 1.54 1lmmA11 LYS 8 HG3 0.06 0.00 -0.00 -0.04 1.46 1.48 1lmmA11 LYS 8 HD2 0.05 0.00 -0.13 -0.04 1.69 1.57 1lmmA11 LYS 8 HD3 0.07 0.16 -0.20 -0.04 1.68 1.67 1lmmA11 LYS 8 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1lmmA11 LYS 8 HE3 0.06 0.06 -0.04 -0.04 2.99 3.03 1lmmA11 GLY 9 H 0.13 0.12 0.11 -0.55 8.43 8.24 1lmmA11 GLY 9 HA2 0.05 0.05 0.06 -0.51 4.01 3.66 1lmmA11 GLY 9 HA3 0.17 0.01 0.27 -0.51 4.01 3.96 1lmmA11 CYS 10 H -0.11 0.01 -0.04 -0.55 8.50 7.81 1lmmA11 CYS 10 HA 0.01 0.30 0.70 -0.75 4.58 4.84 1lmmA11 CYS 10 HB2 -0.11 -0.07 0.02 -0.04 2.97 2.77 1lmmA11 CYS 10 HB3 -0.05 0.10 -0.20 -0.04 2.97 2.79 1lmmA11 VAL 11 H -0.06 -0.05 -0.19 -0.55 8.24 7.39 1lmmA11 VAL 11 HA 0.01 -0.02 0.32 -0.75 4.13 3.68 1lmmA11 VAL 11 HB 0.09 0.05 -0.01 -0.04 2.12 2.22 1lmmA11 VAL 11 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.95 1lmmA11 VAL 11 HG23 -0.34 -0.03 0.02 -0.04 0.95 0.56 1lmmA11 ASN 12 H 0.19 0.03 0.08 -0.55 8.53 8.28 1lmmA11 ASN 12 HA 0.05 -0.07 0.38 -0.75 4.76 4.36 1lmmA11 ASN 12 HB2 0.06 -0.08 -0.13 -0.04 2.88 2.69 1lmmA11 ASN 12 HB3 0.06 0.32 0.20 -0.04 2.79 3.33 1lmmA11 ASN 12 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.01 1lmmA11 ASN 12 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 1lmmA11 ARG 13 H -0.05 -0.00 0.07 -0.55 8.46 7.92 1lmmA11 ARG 13 HA -0.08 -0.03 0.35 -0.75 4.34 3.82 1lmmA11 ARG 13 HB2 0.03 0.38 0.36 -0.04 1.90 2.63 1lmmA11 ARG 13 HB3 0.00 -0.01 0.06 -0.04 1.80 1.82 1lmmA11 ARG 13 HG2 -0.00 -0.11 -0.41 -0.04 1.67 1.10 1lmmA11 ARG 13 HG3 0.00 0.05 -0.09 -0.04 1.67 1.59 1lmmA11 ARG 13 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.14 1lmmA11 ARG 13 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1lmmA11 HIS 14 H -0.23 0.03 0.05 -0.55 8.41 7.71 1lmmA11 HIS 14 HA -0.01 0.24 0.41 -0.75 4.63 4.51 1lmmA11 HIS 14 HB2 -0.00 -0.00 0.18 -0.04 3.26 3.40 1lmmA11 HIS 14 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.29 1lmmA11 HIS 14 HD2 -0.00 0.03 0.04 -0.04 6.97 6.99 1lmmA11 HIS 14 HE1 -0.03 -0.18 0.03 -0.04 7.75 7.52 1lmmA11 GLY 15 H 0.07 0.88 -0.20 -0.55 8.43 8.64 1lmmA11 GLY 15 HA2 0.03 0.18 0.47 -0.51 4.01 4.17 1lmmA11 GLY 15 HA3 0.02 -0.02 0.22 -0.51 4.01 3.73 1lmmA11 ASP 16 H 0.04 0.19 0.21 -0.55 8.40 8.30 1lmmA11 ASP 16 HA 0.02 0.13 0.66 -0.75 4.63 4.68 1lmmA11 ASP 16 HB2 0.04 0.14 0.20 -0.04 2.71 3.04 1lmmA11 ASP 16 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1lmmA11 CYS 17 H 0.02 -0.09 -0.35 -0.55 8.50 7.53 1lmmA11 CYS 17 HA 0.02 0.06 0.40 -0.75 4.58 4.31 1lmmA11 CYS 17 HB2 0.00 -0.03 -0.01 -0.04 2.97 2.89 1lmmA11 CYS 17 HB3 -0.01 0.05 -0.06 -0.04 2.97 2.91 1lmmA11 CYS 18 H 0.00 0.14 0.09 -0.55 8.50 8.18 1lmmA11 CYS 18 HA 0.01 0.09 0.51 -0.75 4.58 4.43 1lmmA11 CYS 18 HB2 0.01 0.00 0.14 -0.04 2.97 3.08 1lmmA11 CYS 18 HB3 -0.00 -0.06 0.20 -0.04 2.97 3.07 1lmmA11 GLU 19 H -0.01 0.02 0.06 -0.55 8.60 8.13 1lmmA11 GLU 19 HA -0.01 0.17 0.41 -0.75 4.29 4.11 1lmmA11 GLU 19 HB2 -0.01 0.01 0.12 -0.04 2.09 2.16 1lmmA11 GLU 19 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.93 1lmmA11 GLU 19 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1lmmA11 GLU 19 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1lmmA11 GLY 20 H -0.01 0.10 0.07 -0.55 8.43 8.03 1lmmA11 GLY 20 HA2 -0.01 0.24 0.45 -0.51 4.01 4.18 1lmmA11 GLY 20 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1lmmA11 LEU 21 H -0.03 0.56 -0.81 -0.55 8.37 7.54 1lmmA11 LEU 21 HA -0.09 -0.15 0.43 -0.75 4.35 3.79 1lmmA11 LEU 21 HB2 -0.07 0.04 -0.33 -0.04 1.64 1.25 1lmmA11 LEU 21 HB3 -0.11 -0.05 -0.83 -0.04 1.64 0.61 1lmmA11 LEU 21 HG -0.04 -0.19 -0.27 -0.04 1.64 1.09 1lmmA11 LEU 21 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1lmmA11 LEU 21 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.74 1lmmA11 GLU 22 H -0.17 0.39 0.24 -0.55 8.60 8.51 1lmmA11 GLU 22 HA -0.02 0.15 0.55 -0.75 4.29 4.22 1lmmA11 GLU 22 HB2 -0.16 0.06 0.16 -0.04 2.09 2.11 1lmmA11 GLU 22 HB3 -0.11 -0.03 -0.06 -0.04 1.99 1.75 1lmmA11 GLU 22 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 1lmmA11 GLU 22 HG3 0.06 -0.00 0.04 -0.04 2.34 2.40 1lmmA11 CYS 23 H 0.06 0.15 0.16 -0.55 8.50 8.32 1lmmA11 CYS 23 HA -0.04 0.30 1.01 -0.75 4.58 5.10 1lmmA11 CYS 23 HB2 -0.03 0.06 0.00 -0.04 2.97 2.96 1lmmA11 CYS 23 HB3 0.01 -0.02 0.21 -0.04 2.97 3.13 1lmmA11 TRP 24 H 0.08 0.71 0.28 -0.55 7.97 8.49 1lmmA11 TRP 24 HA -0.10 0.11 0.89 -0.75 4.62 4.77 1lmmA11 TRP 24 HB2 -0.12 0.03 0.02 -0.04 3.23 3.12 1lmmA11 TRP 24 HB3 -0.11 0.04 -0.11 -0.04 3.23 3.01 1lmmA11 TRP 24 HD1 -0.06 0.06 -0.44 -0.04 7.22 6.74 1lmmA11 TRP 24 HE1 -0.03 -0.01 -0.06 -0.04 10.20 10.06 1lmmA11 TRP 24 HE3 -0.09 -0.00 -0.08 -0.04 7.59 7.37 1lmmA11 TRP 24 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.34 1lmmA11 TRP 24 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 7.00 1lmmA11 TRP 24 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1lmmA11 LYS 25 H -0.04 0.18 0.16 -0.55 8.42 8.16 1lmmA11 LYS 25 HA -0.09 0.10 0.85 -0.75 4.32 4.42 1lmmA11 LYS 25 HB2 -0.12 0.10 -0.12 -0.04 1.87 1.70 1lmmA11 LYS 25 HB3 -0.14 -0.05 -0.06 -0.04 1.79 1.49 1lmmA11 LYS 25 HG2 -0.11 -0.04 0.12 -0.04 1.46 1.39 1lmmA11 LYS 25 HG3 -0.09 0.03 -0.11 -0.04 1.46 1.24 1lmmA11 LYS 25 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 1lmmA11 LYS 25 HD3 -0.07 0.04 0.06 -0.04 1.68 1.68 1lmmA11 LYS 25 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1lmmA11 LYS 25 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.87 1lmmA11 ARG 26 H -0.07 0.53 0.05 -0.55 8.46 8.42 1lmmA11 ARG 26 HA -0.07 0.08 0.89 -0.75 4.34 4.49 1lmmA11 ARG 26 HB2 -0.02 0.35 -0.03 -0.04 1.90 2.16 1lmmA11 ARG 26 HB3 -0.02 -0.33 0.01 -0.04 1.80 1.42 1lmmA11 ARG 26 HG2 -0.05 0.04 -0.27 -0.04 1.67 1.34 1lmmA11 ARG 26 HG3 -0.06 -0.01 -0.08 -0.04 1.67 1.47 1lmmA11 ARG 26 HD2 -0.06 0.01 0.05 -0.04 3.22 3.18 1lmmA11 ARG 26 HD3 -0.05 0.03 -0.05 -0.04 3.22 3.11 1lmmA11 ARG 27 H -0.06 0.16 0.11 -0.55 8.46 8.12 1lmmA11 ARG 27 HA -0.03 0.06 0.29 -0.75 4.34 3.90 1lmmA11 ARG 27 HB2 -0.05 -0.02 0.15 -0.04 1.90 1.94 1lmmA11 ARG 27 HB3 -0.03 0.00 -0.03 -0.04 1.80 1.70 1lmmA11 ARG 27 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 1lmmA11 ARG 27 HG3 -0.04 0.00 0.06 -0.04 1.67 1.66 1lmmA11 ARG 27 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.15 1lmmA11 ARG 27 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1lmmA11 ARG 28 H -0.01 -0.14 -0.56 -0.55 8.46 7.19 1lmmA11 ARG 28 HA 0.01 0.17 0.85 -0.75 4.34 4.62 1lmmA11 ARG 28 HB2 0.00 -0.07 0.05 -0.04 1.90 1.85 1lmmA11 ARG 28 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 1lmmA11 ARG 28 HG2 0.02 0.01 -0.01 -0.04 1.67 1.64 1lmmA11 ARG 28 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1lmmA11 ARG 28 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1lmmA11 ARG 28 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1lmmA11 SER 29 H 0.02 -0.09 0.05 -0.55 8.46 7.89 1lmmA11 SER 29 HA 0.07 0.06 0.44 -0.75 4.49 4.31 1lmmA11 SER 29 HB2 0.07 -0.08 0.15 -0.04 3.95 4.05 1lmmA11 SER 29 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1lmmA11 PHE 30 H 0.20 0.03 0.12 -0.55 8.34 8.13 1lmmA11 PHE 30 HA -0.02 0.15 0.44 -0.75 4.62 4.43 1lmmA11 PHE 30 HB2 0.00 0.00 0.18 -0.04 3.15 3.30 1lmmA11 PHE 30 HB3 -0.01 0.13 0.17 -0.04 3.06 3.31 1lmmA11 PHE 30 HD2 -0.00 0.07 0.06 -0.04 7.28 7.37 1lmmA11 PHE 30 HE2 0.00 0.02 0.02 -0.04 7.38 7.38 1lmmA11 PHE 30 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1lmmA11 GLU 31 H -0.52 0.01 0.14 -0.55 8.60 7.69 1lmmA11 GLU 31 HA -0.14 0.23 0.89 -0.75 4.29 4.51 1lmmA11 GLU 31 HB2 -0.30 -0.31 0.03 -0.04 2.09 1.46 1lmmA11 GLU 31 HB3 -0.23 0.08 -0.05 -0.04 1.99 1.76 1lmmA11 GLU 31 HG2 -0.37 0.08 -0.13 -0.04 2.34 1.87 1lmmA11 GLU 31 HG3 -0.94 -0.04 0.03 -0.04 2.34 1.35 1lmmA11 VAL 32 H -0.09 0.35 0.14 -0.55 8.24 8.10 1lmmA11 VAL 32 HA -0.05 0.19 0.13 -0.75 4.13 3.65 1lmmA11 VAL 32 HB -0.17 0.13 -0.27 -0.04 2.12 1.76 1lmmA11 VAL 32 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1lmmA11 VAL 32 HG23 -0.28 -0.03 -0.30 -0.04 0.95 0.30 1lmmA11 CYS 33 H -0.06 0.14 0.02 -0.55 8.50 8.06 1lmmA11 CYS 33 HA -0.10 0.34 0.94 -0.75 4.58 5.00 1lmmA11 CYS 33 HB2 -0.05 -0.01 -0.13 -0.04 2.97 2.73 1lmmA11 CYS 33 HB3 -0.03 -0.00 -0.09 -0.04 2.97 2.81 1lmmA11 VAL 34 H -0.28 0.70 0.18 -0.55 8.24 8.29 1lmmA11 VAL 34 HA -0.26 0.21 0.94 -0.75 4.13 4.28 1lmmA11 VAL 34 HB -0.64 -0.01 -0.08 -0.04 2.12 1.34 1lmmA11 VAL 34 HG13 -1.60 0.00 -0.04 -0.04 0.97 -0.71 1lmmA11 VAL 34 HG23 -0.67 0.04 -0.09 -0.04 0.95 0.19 1lmmA11 PRO 35 HA -0.10 -0.12 0.36 -0.51 4.44 4.07 1lmmA11 PRO 35 HB2 -0.06 0.18 -0.11 -0.04 2.28 2.24 1lmmA11 PRO 35 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.92 1lmmA11 PRO 35 HG2 -0.09 0.08 0.08 -0.04 2.03 2.07 1lmmA11 PRO 35 HG3 -0.04 0.00 0.06 -0.04 2.03 2.01 1lmmA11 PRO 35 HD2 -0.14 0.11 0.30 -0.04 3.68 3.91 1lmmA11 PRO 35 HD3 -0.08 0.15 0.13 -0.04 3.65 3.81 1lmmA11 LYS 36 H -0.09 0.04 0.13 -0.55 8.42 7.95 1lmmA11 LYS 36 HA -0.11 0.11 0.48 -0.75 4.32 4.04 1lmmA11 LYS 36 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.90 1lmmA11 LYS 36 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.69 1lmmA11 LYS 36 HG2 -0.06 0.01 0.07 -0.04 1.46 1.44 1lmmA11 LYS 36 HG3 -0.05 0.06 0.11 -0.04 1.46 1.54 1lmmA11 LYS 36 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1lmmA11 LYS 36 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1lmmA11 LYS 36 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1lmmA11 LYS 36 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1lmmA11 THR 37 H -0.04 -0.09 -0.05 -0.55 8.28 7.54 1lmmA11 THR 37 HA -0.02 0.06 0.37 -0.75 4.39 4.05 1lmmA11 THR 37 HB -0.02 -0.08 0.08 -0.04 4.32 4.26 1lmmA11 THR 37 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1lmmA11 PRO 38 HA -0.02 0.04 0.44 -0.51 4.44 4.39 1lmmA11 PRO 38 HB2 -0.00 0.11 0.03 -0.04 2.28 2.38 1lmmA11 PRO 38 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1lmmA11 PRO 38 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1lmmA11 PRO 38 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 1lmmA11 PRO 38 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1lmmA11 PRO 38 HD3 -0.01 0.08 0.23 -0.04 3.65 3.91 1lmmA11 LYS 39 H -0.01 0.05 0.14 -0.55 8.42 8.04 1lmmA11 LYS 39 HA -0.01 0.07 0.29 -0.75 4.32 3.91 1lmmA11 LYS 39 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 1lmmA11 LYS 39 HB3 0.00 0.02 0.13 -0.04 1.79 1.91 1lmmA11 LYS 39 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1lmmA11 LYS 39 HG3 0.00 -0.00 0.11 -0.04 1.46 1.52 1lmmA11 LYS 39 HD2 0.00 -0.09 -0.05 -0.04 1.69 1.51 1lmmA11 LYS 39 HD3 0.00 0.07 -0.44 -0.04 1.68 1.27 1lmmA11 LYS 39 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1lmmA11 LYS 39 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1lmmA11 THR 40 H 0.00 0.09 0.05 -0.55 8.28 7.88 1lmmA11 THR 40 HA -0.00 0.26 0.52 -0.75 4.39 4.41 1lmmA11 THR 40 HB -0.00 0.02 0.06 -0.04 4.32 4.37 1lmmA11 THR 40 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15