============================================================================= 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 -2.898 6.861 2.026 -99.200 -91.000 TRP6 7 1.020 -1.975 8.169 3.760 -99.200 -91.000 HIS 14 0.900 7.264 -7.919 2.454 -99.200 -91.000 TRP 24 1.040 0.675 -2.048 -7.311 -99.200 -91.000 TRP6 24 1.020 -0.746 -0.724 -8.646 -99.200 -91.000 PHE 30 1.000 9.985 -2.198 1.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA3 GLU 1 HA -0.01 -0.04 0.15 -0.75 4.29 3.63 1lmmA3 GLU 1 HB2 -0.01 0.02 -0.15 -0.04 2.09 1.91 1lmmA3 GLU 1 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1lmmA3 GLU 1 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1lmmA3 GLU 1 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.31 1lmmA3 ASP 2 H -0.01 0.08 0.03 -0.55 8.40 7.96 1lmmA3 ASP 2 HA -0.01 0.02 0.42 -0.75 4.63 4.30 1lmmA3 ASP 2 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.84 1lmmA3 ASP 2 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1lmmA3 CYS 3 H -0.02 0.25 0.40 -0.55 8.50 8.58 1lmmA3 CYS 3 HA -0.03 0.07 0.36 -0.75 4.58 4.22 1lmmA3 CYS 3 HB2 -0.02 0.01 0.15 -0.04 2.97 3.07 1lmmA3 CYS 3 HB3 -0.04 -0.05 0.06 -0.04 2.97 2.91 1lmmA3 ILE 4 H -0.05 0.06 0.14 -0.55 8.25 7.85 1lmmA3 ILE 4 HA -0.09 0.16 0.48 -0.75 4.18 3.98 1lmmA3 ILE 4 HB -0.06 0.11 0.14 -0.04 1.89 2.04 1lmmA3 ILE 4 HG12 -0.10 -0.11 -0.19 -0.04 1.49 1.05 1lmmA3 ILE 4 HG13 -0.13 0.12 -0.03 -0.04 1.21 1.12 1lmmA3 ILE 4 HG23 -0.07 0.01 0.13 -0.04 0.93 0.96 1lmmA3 ILE 4 HD13 -0.06 0.02 0.00 -0.04 0.88 0.80 1lmmA3 PRO 5 HA -0.19 -0.05 0.39 -0.51 4.44 4.07 1lmmA3 PRO 5 HB2 -0.62 0.08 0.08 -0.04 2.28 1.78 1lmmA3 PRO 5 HB3 -0.31 -0.01 0.08 -0.04 2.02 1.73 1lmmA3 PRO 5 HG2 -0.20 0.00 0.09 -0.04 2.03 1.89 1lmmA3 PRO 5 HG3 -0.12 0.05 0.09 -0.04 2.03 2.01 1lmmA3 PRO 5 HD2 -0.17 0.06 0.19 -0.04 3.68 3.72 1lmmA3 PRO 5 HD3 -0.11 0.27 0.29 -0.04 3.65 4.05 1lmmA3 LYS 6 H -0.21 0.04 0.15 -0.55 8.42 7.84 1lmmA3 LYS 6 HA -0.21 0.01 0.27 -0.75 4.32 3.63 1lmmA3 LYS 6 HB2 0.10 -0.01 0.19 -0.04 1.87 2.10 1lmmA3 LYS 6 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 1lmmA3 LYS 6 HG2 0.07 -0.01 0.08 -0.04 1.46 1.57 1lmmA3 LYS 6 HG3 0.23 0.01 -0.03 -0.04 1.46 1.63 1lmmA3 LYS 6 HD2 0.40 0.02 -0.02 -0.04 1.69 2.05 1lmmA3 LYS 6 HD3 0.24 0.03 0.05 -0.04 1.68 1.96 1lmmA3 LYS 6 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 1lmmA3 LYS 6 HE3 0.05 -0.04 0.05 -0.04 2.99 3.01 1lmmA3 TRP 7 H 0.06 0.44 0.20 -0.55 7.97 8.13 1lmmA3 TRP 7 HA -0.01 0.04 0.31 -0.75 4.62 4.21 1lmmA3 TRP 7 HB2 0.01 -0.03 0.19 -0.04 3.23 3.36 1lmmA3 TRP 7 HB3 -0.01 -0.01 0.06 -0.04 3.23 3.23 1lmmA3 TRP 7 HD1 -0.02 -0.06 -0.23 -0.04 7.22 6.87 1lmmA3 TRP 7 HE1 -0.01 -0.06 -0.10 -0.04 10.20 9.98 1lmmA3 TRP 7 HE3 0.01 -0.05 0.14 -0.04 7.59 7.65 1lmmA3 TRP 7 HZ2 -0.00 -0.04 -0.04 -0.04 7.44 7.32 1lmmA3 TRP 7 HZ3 0.01 -0.05 0.02 -0.04 7.13 7.07 1lmmA3 TRP 7 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 1lmmA3 LYS 8 H -0.08 0.00 -0.13 -0.55 8.42 7.65 1lmmA3 LYS 8 HA -0.03 0.15 0.86 -0.75 4.32 4.55 1lmmA3 LYS 8 HB2 -0.29 -0.01 0.05 -0.04 1.87 1.58 1lmmA3 LYS 8 HB3 -0.36 0.37 -0.11 -0.04 1.79 1.64 1lmmA3 LYS 8 HG2 -0.07 0.03 -0.06 -0.04 1.46 1.32 1lmmA3 LYS 8 HG3 -0.15 -0.01 -0.03 -0.04 1.46 1.23 1lmmA3 LYS 8 HD2 -0.12 -0.12 -0.18 -0.04 1.69 1.24 1lmmA3 LYS 8 HD3 -0.03 -0.08 -0.85 -0.04 1.68 0.68 1lmmA3 LYS 8 HE2 -0.10 0.04 -0.11 -0.04 2.99 2.78 1lmmA3 LYS 8 HE3 -0.08 -0.11 -0.22 -0.04 2.99 2.54 1lmmA3 GLY 9 H 0.02 0.15 0.14 -0.55 8.43 8.19 1lmmA3 GLY 9 HA2 0.14 0.28 0.59 -0.51 4.01 4.51 1lmmA3 GLY 9 HA3 0.10 -0.03 0.34 -0.51 4.01 3.91 1lmmA3 CYS 10 H 0.27 0.27 0.17 -0.55 8.50 8.65 1lmmA3 CYS 10 HA 0.08 0.30 0.85 -0.75 4.58 5.06 1lmmA3 CYS 10 HB2 0.18 0.17 0.12 -0.04 2.97 3.40 1lmmA3 CYS 10 HB3 0.08 0.00 -0.01 -0.04 2.97 3.00 1lmmA3 VAL 11 H 0.11 0.10 -0.27 -0.55 8.24 7.63 1lmmA3 VAL 11 HA 0.09 -0.02 0.39 -0.75 4.13 3.84 1lmmA3 VAL 11 HB -0.11 0.07 0.04 -0.04 2.12 2.07 1lmmA3 VAL 11 HG13 -0.31 0.02 -0.06 -0.04 0.97 0.58 1lmmA3 VAL 11 HG23 -0.39 -0.00 0.04 -0.04 0.95 0.56 1lmmA3 ASN 12 H 0.07 0.11 0.19 -0.55 8.53 8.36 1lmmA3 ASN 12 HA -0.18 -0.00 0.35 -0.75 4.76 4.17 1lmmA3 ASN 12 HB2 -0.07 -0.06 -0.10 -0.04 2.88 2.61 1lmmA3 ASN 12 HB3 -0.06 0.23 -0.00 -0.04 2.79 2.92 1lmmA3 ASN 12 HD21 -0.05 0.00 0.00 -0.04 7.03 6.95 1lmmA3 ASN 12 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 1lmmA3 ARG 13 H -0.04 0.42 -0.55 -0.55 8.46 7.73 1lmmA3 ARG 13 HA -0.09 0.14 0.59 -0.75 4.34 4.22 1lmmA3 ARG 13 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.76 1lmmA3 ARG 13 HB3 -0.01 -0.09 0.08 -0.04 1.80 1.75 1lmmA3 ARG 13 HG2 -0.04 0.10 -0.69 -0.04 1.67 1.00 1lmmA3 ARG 13 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.46 1lmmA3 ARG 13 HD2 -0.05 -0.10 0.13 -0.04 3.22 3.16 1lmmA3 ARG 13 HD3 -0.05 0.16 0.09 -0.04 3.22 3.38 1lmmA3 HIS 14 H -0.30 0.17 -0.07 -0.55 8.41 7.67 1lmmA3 HIS 14 HA 0.04 0.09 0.54 -0.75 4.63 4.56 1lmmA3 HIS 14 HB2 0.03 0.04 0.18 -0.04 3.26 3.47 1lmmA3 HIS 14 HB3 0.03 0.03 0.18 -0.04 3.20 3.40 1lmmA3 HIS 14 HD2 0.05 0.04 0.03 -0.04 6.97 7.04 1lmmA3 HIS 14 HE1 0.33 -0.12 0.04 -0.04 7.75 7.96 1lmmA3 GLY 15 H 0.06 0.44 -0.44 -0.55 8.43 7.94 1lmmA3 GLY 15 HA2 0.03 0.06 0.31 -0.51 4.01 3.89 1lmmA3 GLY 15 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 1lmmA3 ASP 16 H 0.02 0.14 0.16 -0.55 8.40 8.17 1lmmA3 ASP 16 HA -0.01 0.25 0.79 -0.75 4.63 4.90 1lmmA3 ASP 16 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 1lmmA3 ASP 16 HB3 -0.02 0.01 0.03 -0.04 2.70 2.67 1lmmA3 CYS 17 H -0.01 -0.05 -0.21 -0.55 8.50 7.68 1lmmA3 CYS 17 HA -0.05 0.04 0.39 -0.75 4.58 4.20 1lmmA3 CYS 17 HB2 -0.03 0.12 -0.09 -0.04 2.97 2.93 1lmmA3 CYS 17 HB3 -0.05 -0.08 -0.16 -0.04 2.97 2.64 1lmmA3 CYS 18 H -0.05 0.06 0.10 -0.55 8.50 8.07 1lmmA3 CYS 18 HA -0.03 0.15 0.49 -0.75 4.58 4.44 1lmmA3 CYS 18 HB2 -0.04 -0.16 0.22 -0.04 2.97 2.95 1lmmA3 CYS 18 HB3 -0.04 -0.06 0.25 -0.04 2.97 3.07 1lmmA3 GLU 19 H -0.03 0.01 0.09 -0.55 8.60 8.12 1lmmA3 GLU 19 HA -0.02 0.16 0.36 -0.75 4.29 4.04 1lmmA3 GLU 19 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.01 1lmmA3 GLU 19 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.09 1lmmA3 GLU 19 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 1lmmA3 GLU 19 HG3 -0.02 0.02 0.09 -0.04 2.34 2.39 1lmmA3 GLY 20 H -0.02 0.09 0.09 -0.55 8.43 8.04 1lmmA3 GLY 20 HA2 -0.02 0.25 0.50 -0.51 4.01 4.24 1lmmA3 GLY 20 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.87 1lmmA3 LEU 21 H -0.05 0.32 -1.01 -0.55 8.37 7.09 1lmmA3 LEU 21 HA -0.12 0.03 0.42 -0.75 4.35 3.93 1lmmA3 LEU 21 HB2 -0.08 0.00 -0.23 -0.04 1.64 1.29 1lmmA3 LEU 21 HB3 -0.13 -0.01 -0.34 -0.04 1.64 1.11 1lmmA3 LEU 21 HG -0.07 -0.14 -0.21 -0.04 1.64 1.18 1lmmA3 LEU 21 HD13 -0.05 0.07 -0.20 -0.04 0.93 0.71 1lmmA3 LEU 21 HD23 -0.08 -0.00 -0.17 -0.04 0.89 0.60 1lmmA3 GLU 22 H -0.26 0.66 0.26 -0.55 8.60 8.71 1lmmA3 GLU 22 HA -0.04 0.15 0.82 -0.75 4.29 4.45 1lmmA3 GLU 22 HB2 0.08 0.01 -0.14 -0.04 2.09 2.00 1lmmA3 GLU 22 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 1lmmA3 GLU 22 HG2 -0.42 0.11 0.13 -0.04 2.34 2.12 1lmmA3 GLU 22 HG3 0.05 0.00 -0.04 -0.04 2.34 2.30 1lmmA3 CYS 23 H -0.00 0.19 0.02 -0.55 8.50 8.15 1lmmA3 CYS 23 HA -0.03 0.10 0.17 -0.75 4.58 4.07 1lmmA3 CYS 23 HB2 0.00 0.01 0.07 -0.04 2.97 3.01 1lmmA3 CYS 23 HB3 -0.03 -0.02 -0.18 -0.04 2.97 2.71 1lmmA3 TRP 24 H 0.10 0.60 0.20 -0.55 7.97 8.32 1lmmA3 TRP 24 HA -0.06 0.09 0.72 -0.75 4.62 4.62 1lmmA3 TRP 24 HB2 -0.00 0.06 0.16 -0.04 3.23 3.41 1lmmA3 TRP 24 HB3 -0.02 0.06 -0.04 -0.04 3.23 3.19 1lmmA3 TRP 24 HD1 -0.03 0.00 -0.43 -0.04 7.22 6.72 1lmmA3 TRP 24 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.04 1lmmA3 TRP 24 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.52 1lmmA3 TRP 24 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1lmmA3 TRP 24 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.06 1lmmA3 TRP 24 HH2 0.00 0.01 -0.01 -0.04 7.19 7.14 1lmmA3 LYS 25 H 0.03 0.15 0.14 -0.55 8.42 8.19 1lmmA3 LYS 25 HA -0.06 -0.03 0.34 -0.75 4.32 3.82 1lmmA3 LYS 25 HB2 -0.09 -0.05 0.12 -0.04 1.87 1.81 1lmmA3 LYS 25 HB3 -0.07 0.18 -0.07 -0.04 1.79 1.79 1lmmA3 LYS 25 HG2 -0.18 0.11 -0.13 -0.04 1.46 1.23 1lmmA3 LYS 25 HG3 -0.33 -0.13 -0.10 -0.04 1.46 0.86 1lmmA3 LYS 25 HD2 -0.24 -0.07 -0.03 -0.04 1.69 1.31 1lmmA3 LYS 25 HD3 -0.12 -0.00 -0.01 -0.04 1.68 1.50 1lmmA3 LYS 25 HE2 -0.06 0.18 -0.07 -0.04 2.99 3.01 1lmmA3 LYS 25 HE3 -0.07 -0.06 -0.04 -0.04 2.99 2.78 1lmmA3 ARG 26 H 0.02 0.45 0.02 -0.55 8.46 8.39 1lmmA3 ARG 26 HA 0.04 0.13 0.61 -0.75 4.34 4.36 1lmmA3 ARG 26 HB2 0.06 0.03 -0.03 -0.04 1.90 1.92 1lmmA3 ARG 26 HB3 0.05 -0.18 0.16 -0.04 1.80 1.79 1lmmA3 ARG 26 HG2 0.09 -0.02 -0.03 -0.04 1.67 1.67 1lmmA3 ARG 26 HG3 0.08 0.09 0.06 -0.04 1.67 1.86 1lmmA3 ARG 26 HD2 0.11 -0.05 -0.15 -0.04 3.22 3.09 1lmmA3 ARG 26 HD3 0.10 -0.01 -0.18 -0.04 3.22 3.09 1lmmA3 ARG 27 H 0.03 0.03 0.11 -0.55 8.46 8.07 1lmmA3 ARG 27 HA 0.00 0.14 0.47 -0.75 4.34 4.21 1lmmA3 ARG 27 HB2 0.02 -0.08 0.21 -0.04 1.90 2.01 1lmmA3 ARG 27 HB3 0.02 0.03 0.03 -0.04 1.80 1.84 1lmmA3 ARG 27 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1lmmA3 ARG 27 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1lmmA3 ARG 27 HD2 0.01 -0.04 0.04 -0.04 3.22 3.20 1lmmA3 ARG 27 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1lmmA3 ARG 28 H 0.03 -0.08 0.10 -0.55 8.46 7.96 1lmmA3 ARG 28 HA 0.04 0.24 0.86 -0.75 4.34 4.72 1lmmA3 ARG 28 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 1lmmA3 ARG 28 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 1lmmA3 ARG 28 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.65 1lmmA3 ARG 28 HG3 0.03 0.09 0.02 -0.04 1.67 1.77 1lmmA3 ARG 28 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1lmmA3 ARG 28 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1lmmA3 SER 29 H 0.06 -0.10 0.09 -0.55 8.46 7.96 1lmmA3 SER 29 HA 0.10 0.05 0.35 -0.75 4.49 4.24 1lmmA3 SER 29 HB2 0.12 0.06 -0.00 -0.04 3.95 4.08 1lmmA3 SER 29 HB3 0.08 0.01 0.10 -0.04 3.93 4.09 1lmmA3 PHE 30 H 0.24 0.02 0.08 -0.55 8.34 8.12 1lmmA3 PHE 30 HA 0.03 0.19 0.36 -0.75 4.62 4.45 1lmmA3 PHE 30 HB2 0.04 0.01 0.14 -0.04 3.15 3.29 1lmmA3 PHE 30 HB3 0.04 0.04 0.07 -0.04 3.06 3.18 1lmmA3 PHE 30 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 1lmmA3 PHE 30 HE2 0.10 0.04 -0.10 -0.04 7.38 7.37 1lmmA3 PHE 30 HZ 0.12 0.01 0.01 -0.04 7.32 7.42 1lmmA3 GLU 31 H -0.45 0.06 0.07 -0.55 8.60 7.73 1lmmA3 GLU 31 HA -0.00 0.34 0.80 -0.75 4.29 4.68 1lmmA3 GLU 31 HB2 -0.04 -0.04 -0.81 -0.04 2.09 1.15 1lmmA3 GLU 31 HB3 -0.17 0.01 -0.49 -0.04 1.99 1.29 1lmmA3 GLU 31 HG2 -1.06 -0.06 -0.01 -0.04 2.34 1.17 1lmmA3 GLU 31 HG3 -0.21 -0.11 -0.05 -0.04 2.34 1.92 1lmmA3 VAL 32 H 0.10 0.66 0.17 -0.55 8.24 8.62 1lmmA3 VAL 32 HA 0.07 0.37 0.82 -0.75 4.13 4.64 1lmmA3 VAL 32 HB 0.12 -0.04 -0.11 -0.04 2.12 2.05 1lmmA3 VAL 32 HG13 0.13 -0.02 -0.41 -0.04 0.97 0.63 1lmmA3 VAL 32 HG23 0.13 0.00 0.03 -0.04 0.95 1.08 1lmmA3 CYS 33 H -0.00 0.50 0.19 -0.55 8.50 8.65 1lmmA3 CYS 33 HA -0.09 0.03 0.18 -0.75 4.58 3.95 1lmmA3 CYS 33 HB2 -0.05 0.09 -0.01 -0.04 2.97 2.95 1lmmA3 CYS 33 HB3 -0.09 -0.07 0.02 -0.04 2.97 2.78 1lmmA3 VAL 34 H -0.26 0.31 0.16 -0.55 8.24 7.91 1lmmA3 VAL 34 HA -0.15 0.09 0.85 -0.75 4.13 4.17 1lmmA3 VAL 34 HB -0.29 0.04 -0.08 -0.04 2.12 1.74 1lmmA3 VAL 34 HG13 -1.44 -0.00 0.14 -0.04 0.97 -0.37 1lmmA3 VAL 34 HG23 -0.39 0.03 0.02 -0.04 0.95 0.57 1lmmA3 PRO 35 HA -0.11 -0.10 0.37 -0.51 4.44 4.09 1lmmA3 PRO 35 HB2 -0.06 0.13 -0.02 -0.04 2.28 2.29 1lmmA3 PRO 35 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 1lmmA3 PRO 35 HG2 -0.08 0.14 0.13 -0.04 2.03 2.18 1lmmA3 PRO 35 HG3 -0.02 0.02 0.10 -0.04 2.03 2.08 1lmmA3 PRO 35 HD2 -0.09 0.15 0.28 -0.04 3.68 3.97 1lmmA3 PRO 35 HD3 -0.05 0.06 0.15 -0.04 3.65 3.77 1lmmA3 LYS 36 H -0.09 0.02 0.06 -0.55 8.42 7.86 1lmmA3 LYS 36 HA -0.10 0.12 0.44 -0.75 4.32 4.04 1lmmA3 LYS 36 HB2 -0.00 0.01 0.06 -0.04 1.87 1.89 1lmmA3 LYS 36 HB3 -0.04 0.27 0.14 -0.04 1.79 2.12 1lmmA3 LYS 36 HG2 -0.03 -0.22 0.09 -0.04 1.46 1.26 1lmmA3 LYS 36 HG3 -0.01 0.05 -0.11 -0.04 1.46 1.34 1lmmA3 LYS 36 HD2 -0.01 0.21 0.09 -0.04 1.69 1.93 1lmmA3 LYS 36 HD3 -0.01 -0.10 0.04 -0.04 1.68 1.57 1lmmA3 LYS 36 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1lmmA3 LYS 36 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1lmmA3 THR 37 H -0.03 -0.09 -0.06 -0.55 8.28 7.55 1lmmA3 THR 37 HA 0.00 0.14 0.43 -0.75 4.39 4.20 1lmmA3 THR 37 HB -0.01 -0.04 -0.14 -0.04 4.32 4.09 1lmmA3 THR 37 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1lmmA3 PRO 38 HA 0.01 0.15 0.45 -0.51 4.44 4.53 1lmmA3 PRO 38 HB2 0.01 -0.01 0.17 -0.04 2.28 2.41 1lmmA3 PRO 38 HB3 0.02 0.05 0.08 -0.04 2.02 2.14 1lmmA3 PRO 38 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1lmmA3 PRO 38 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1lmmA3 PRO 38 HD2 0.01 0.06 0.11 -0.04 3.68 3.81 1lmmA3 PRO 38 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 1lmmA3 LYS 39 H -0.01 0.35 0.17 -0.55 8.42 8.38 1lmmA3 LYS 39 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1lmmA3 LYS 39 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 1lmmA3 LYS 39 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.69 1lmmA3 LYS 39 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 1lmmA3 LYS 39 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 1lmmA3 LYS 39 HD2 0.00 -0.12 0.06 -0.04 1.69 1.59 1lmmA3 LYS 39 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1lmmA3 LYS 39 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1lmmA3 LYS 39 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1lmmA3 THR 40 H 0.00 0.08 0.08 -0.55 8.28 7.90 1lmmA3 THR 40 HA 0.00 0.15 0.24 -0.75 4.39 4.03 1lmmA3 THR 40 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 1lmmA3 THR 40 HG23 0.00 0.01 0.04 -0.04 1.22 1.23