============================================================================= 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 -3.052 6.033 -2.438 -99.200 -91.000 TRP6 7 1.020 -3.365 8.160 -3.411 -99.200 -91.000 HIS 14 0.900 8.151 -6.610 2.242 -99.200 -91.000 TRP 24 1.040 1.150 -3.334 -7.083 -99.200 -91.000 TRP6 24 1.020 -0.114 -2.725 -8.977 -99.200 -91.000 PHE 30 1.000 10.548 3.063 2.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA6 GLU 1 HA -0.00 -0.08 0.16 -0.75 4.29 3.61 1lmmA6 GLU 1 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 1lmmA6 GLU 1 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1lmmA6 GLU 1 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1lmmA6 GLU 1 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1lmmA6 ASP 2 H -0.00 0.05 0.05 -0.55 8.40 7.95 1lmmA6 ASP 2 HA -0.01 -0.02 0.41 -0.75 4.63 4.26 1lmmA6 ASP 2 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1lmmA6 ASP 2 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.73 1lmmA6 CYS 3 H -0.01 0.03 0.21 -0.55 8.50 8.18 1lmmA6 CYS 3 HA -0.00 0.11 0.45 -0.75 4.58 4.38 1lmmA6 CYS 3 HB2 -0.01 -0.05 0.13 -0.04 2.97 3.00 1lmmA6 CYS 3 HB3 -0.01 -0.02 0.06 -0.04 2.97 2.95 1lmmA6 ILE 4 H 0.00 0.11 0.16 -0.55 8.25 7.96 1lmmA6 ILE 4 HA 0.01 0.14 0.43 -0.75 4.18 4.00 1lmmA6 ILE 4 HB 0.02 0.03 -0.05 -0.04 1.89 1.85 1lmmA6 ILE 4 HG12 0.01 0.28 -0.32 -0.04 1.49 1.42 1lmmA6 ILE 4 HG13 0.00 -0.24 0.11 -0.04 1.21 1.04 1lmmA6 ILE 4 HG23 0.01 0.06 -0.01 -0.04 0.93 0.96 1lmmA6 ILE 4 HD13 0.02 0.01 -0.44 -0.04 0.88 0.43 1lmmA6 PRO 5 HA -0.02 0.01 0.43 -0.51 4.44 4.34 1lmmA6 PRO 5 HB2 0.02 0.07 -0.04 -0.04 2.28 2.28 1lmmA6 PRO 5 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1lmmA6 PRO 5 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1lmmA6 PRO 5 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1lmmA6 PRO 5 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 1lmmA6 PRO 5 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 1lmmA6 LYS 6 H -0.06 0.08 0.15 -0.55 8.42 8.04 1lmmA6 LYS 6 HA 0.08 0.03 0.40 -0.75 4.32 4.07 1lmmA6 LYS 6 HB2 0.09 0.01 0.10 -0.04 1.87 2.03 1lmmA6 LYS 6 HB3 -0.06 -0.02 0.10 -0.04 1.79 1.78 1lmmA6 LYS 6 HG2 -0.28 -0.04 0.05 -0.04 1.46 1.15 1lmmA6 LYS 6 HG3 -0.71 0.06 -0.27 -0.04 1.46 0.50 1lmmA6 LYS 6 HD2 -0.71 0.02 -0.01 -0.04 1.69 0.95 1lmmA6 LYS 6 HD3 -0.29 0.03 0.02 -0.04 1.68 1.39 1lmmA6 LYS 6 HE2 -0.16 0.00 0.02 -0.04 2.99 2.82 1lmmA6 LYS 6 HE3 -0.13 -0.03 0.04 -0.04 2.99 2.83 1lmmA6 TRP 7 H 0.43 0.40 0.19 -0.55 7.97 8.44 1lmmA6 TRP 7 HA -0.00 0.11 0.34 -0.75 4.62 4.31 1lmmA6 TRP 7 HB2 -0.00 0.20 -0.05 -0.04 3.23 3.34 1lmmA6 TRP 7 HB3 0.00 -0.05 0.22 -0.04 3.23 3.35 1lmmA6 TRP 7 HD1 -0.03 0.02 0.13 -0.04 7.22 7.30 1lmmA6 TRP 7 HE1 -0.04 0.04 0.06 -0.04 10.20 10.22 1lmmA6 TRP 7 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 1lmmA6 TRP 7 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.45 1lmmA6 TRP 7 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.08 1lmmA6 TRP 7 HH2 -0.00 0.00 0.01 -0.04 7.19 7.16 1lmmA6 LYS 8 H 0.16 0.08 -0.17 -0.55 8.42 7.93 1lmmA6 LYS 8 HA 0.13 0.18 0.91 -0.75 4.32 4.78 1lmmA6 LYS 8 HB2 0.09 0.02 -0.07 -0.04 1.87 1.86 1lmmA6 LYS 8 HB3 0.08 0.35 -0.10 -0.04 1.79 2.09 1lmmA6 LYS 8 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.41 1lmmA6 LYS 8 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 1lmmA6 LYS 8 HD2 0.07 -0.04 -0.19 -0.04 1.69 1.48 1lmmA6 LYS 8 HD3 0.07 0.08 -0.68 -0.04 1.68 1.10 1lmmA6 LYS 8 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 1lmmA6 LYS 8 HE3 0.04 0.04 -0.08 -0.04 2.99 2.94 1lmmA6 GLY 9 H 0.14 0.16 0.11 -0.55 8.43 8.29 1lmmA6 GLY 9 HA2 0.17 0.21 0.42 -0.51 4.01 4.30 1lmmA6 GLY 9 HA3 0.27 -0.00 0.27 -0.51 4.01 4.04 1lmmA6 CYS 10 H 0.10 0.73 0.32 -0.55 8.50 9.10 1lmmA6 CYS 10 HA 0.06 0.23 0.66 -0.75 4.58 4.77 1lmmA6 CYS 10 HB2 0.00 0.06 0.19 -0.04 2.97 3.18 1lmmA6 CYS 10 HB3 0.04 -0.23 0.22 -0.04 2.97 2.97 1lmmA6 VAL 11 H 0.04 0.14 -0.67 -0.55 8.24 7.20 1lmmA6 VAL 11 HA 0.00 0.07 0.41 -0.75 4.13 3.86 1lmmA6 VAL 11 HB -0.51 -0.06 0.08 -0.04 2.12 1.60 1lmmA6 VAL 11 HG13 -0.12 0.02 0.04 -0.04 0.97 0.87 1lmmA6 VAL 11 HG23 -0.31 0.03 0.01 -0.04 0.95 0.63 1lmmA6 ASN 12 H 0.08 0.48 0.26 -0.55 8.53 8.81 1lmmA6 ASN 12 HA -0.02 0.09 0.41 -0.75 4.76 4.49 1lmmA6 ASN 12 HB2 -0.00 0.25 -0.09 -0.04 2.88 3.00 1lmmA6 ASN 12 HB3 0.02 -0.18 -0.11 -0.04 2.79 2.48 1lmmA6 ASN 12 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1lmmA6 ASN 12 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1lmmA6 ARG 13 H 0.05 0.10 0.06 -0.55 8.46 8.11 1lmmA6 ARG 13 HA 0.03 0.23 0.74 -0.75 4.34 4.58 1lmmA6 ARG 13 HB2 0.04 -0.10 -0.06 -0.04 1.90 1.74 1lmmA6 ARG 13 HB3 0.03 0.11 0.01 -0.04 1.80 1.91 1lmmA6 ARG 13 HG2 0.02 -0.11 -0.12 -0.04 1.67 1.42 1lmmA6 ARG 13 HG3 0.02 0.04 -0.03 -0.04 1.67 1.65 1lmmA6 ARG 13 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1lmmA6 ARG 13 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1lmmA6 HIS 14 H 0.15 0.10 0.03 -0.55 8.41 8.15 1lmmA6 HIS 14 HA 0.02 -0.05 0.42 -0.75 4.63 4.26 1lmmA6 HIS 14 HB2 0.00 0.04 -0.42 -0.04 3.26 2.84 1lmmA6 HIS 14 HB3 0.01 0.07 0.17 -0.04 3.20 3.41 1lmmA6 HIS 14 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 1lmmA6 HIS 14 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1lmmA6 GLY 15 H 0.00 -0.03 0.11 -0.55 8.43 7.97 1lmmA6 GLY 15 HA2 0.00 -0.10 0.33 -0.51 4.01 3.73 1lmmA6 GLY 15 HA3 0.02 0.25 0.66 -0.51 4.01 4.43 1lmmA6 ASP 16 H 0.03 -0.07 -0.02 -0.55 8.40 7.79 1lmmA6 ASP 16 HA 0.02 0.29 0.50 -0.75 4.63 4.69 1lmmA6 ASP 16 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1lmmA6 ASP 16 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 1lmmA6 CYS 17 H 0.01 -0.12 -0.52 -0.55 8.50 7.32 1lmmA6 CYS 17 HA 0.01 -0.10 0.19 -0.75 4.58 3.93 1lmmA6 CYS 17 HB2 -0.01 0.31 -0.10 -0.04 2.97 3.12 1lmmA6 CYS 17 HB3 -0.02 -0.19 -0.22 -0.04 2.97 2.50 1lmmA6 CYS 18 H -0.00 0.01 0.11 -0.55 8.50 8.06 1lmmA6 CYS 18 HA -0.00 0.19 0.54 -0.75 4.58 4.56 1lmmA6 CYS 18 HB2 -0.01 -0.14 0.24 -0.04 2.97 3.02 1lmmA6 CYS 18 HB3 -0.01 -0.04 0.25 -0.04 2.97 3.12 1lmmA6 GLU 19 H -0.02 -0.01 0.08 -0.55 8.60 8.11 1lmmA6 GLU 19 HA -0.01 0.17 0.38 -0.75 4.29 4.07 1lmmA6 GLU 19 HB2 -0.02 -0.09 0.12 -0.04 2.09 2.05 1lmmA6 GLU 19 HB3 -0.02 -0.02 0.21 -0.04 1.99 2.12 1lmmA6 GLU 19 HG2 -0.02 0.08 0.06 -0.04 2.34 2.43 1lmmA6 GLU 19 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37 1lmmA6 GLY 20 H -0.02 0.08 0.10 -0.55 8.43 8.05 1lmmA6 GLY 20 HA2 -0.02 0.25 0.42 -0.51 4.01 4.15 1lmmA6 GLY 20 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 1lmmA6 LEU 21 H -0.04 -0.02 -1.11 -0.55 8.37 6.66 1lmmA6 LEU 21 HA -0.12 0.11 0.44 -0.75 4.35 4.03 1lmmA6 LEU 21 HB2 -0.04 -0.04 -0.29 -0.04 1.64 1.23 1lmmA6 LEU 21 HB3 -0.06 -0.04 -0.71 -0.04 1.64 0.79 1lmmA6 LEU 21 HG -0.04 -0.14 -0.13 -0.04 1.64 1.29 1lmmA6 LEU 21 HD13 -0.02 0.07 -0.18 -0.04 0.93 0.76 1lmmA6 LEU 21 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.80 1lmmA6 GLU 22 H -0.27 0.55 0.26 -0.55 8.60 8.60 1lmmA6 GLU 22 HA -0.05 0.22 0.88 -0.75 4.29 4.59 1lmmA6 GLU 22 HB2 0.04 0.01 -0.04 -0.04 2.09 2.06 1lmmA6 GLU 22 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1lmmA6 GLU 22 HG2 -0.81 0.02 0.08 -0.04 2.34 1.58 1lmmA6 GLU 22 HG3 -0.41 -0.00 -0.07 -0.04 2.34 1.82 1lmmA6 CYS 23 H 0.04 0.19 0.08 -0.55 8.50 8.27 1lmmA6 CYS 23 HA 0.03 0.27 0.42 -0.75 4.58 4.55 1lmmA6 CYS 23 HB2 0.00 -0.11 0.02 -0.04 2.97 2.84 1lmmA6 CYS 23 HB3 0.00 0.05 0.07 -0.04 2.97 3.05 1lmmA6 TRP 24 H 0.17 0.83 0.28 -0.55 7.97 8.70 1lmmA6 TRP 24 HA -0.03 0.15 0.91 -0.75 4.62 4.90 1lmmA6 TRP 24 HB2 -0.03 0.04 0.00 -0.04 3.23 3.20 1lmmA6 TRP 24 HB3 -0.04 0.08 -0.04 -0.04 3.23 3.20 1lmmA6 TRP 24 HD1 -0.02 0.19 -0.70 -0.04 7.22 6.65 1lmmA6 TRP 24 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 1lmmA6 TRP 24 HE3 -0.04 0.01 -0.06 -0.04 7.59 7.47 1lmmA6 TRP 24 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 1lmmA6 TRP 24 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 1lmmA6 TRP 24 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.11 1lmmA6 LYS 25 H 0.05 0.14 0.12 -0.55 8.42 8.18 1lmmA6 LYS 25 HA 0.07 -0.03 0.32 -0.75 4.32 3.93 1lmmA6 LYS 25 HB2 0.01 0.18 -0.05 -0.04 1.87 1.97 1lmmA6 LYS 25 HB3 0.02 -0.08 0.04 -0.04 1.79 1.73 1lmmA6 LYS 25 HG2 -0.08 -0.08 0.13 -0.04 1.46 1.39 1lmmA6 LYS 25 HG3 -0.05 0.05 0.08 -0.04 1.46 1.51 1lmmA6 LYS 25 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1lmmA6 LYS 25 HD3 -0.04 0.09 -0.02 -0.04 1.68 1.67 1lmmA6 LYS 25 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 1lmmA6 LYS 25 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 1lmmA6 ARG 26 H 0.02 0.47 0.09 -0.55 8.46 8.49 1lmmA6 ARG 26 HA -0.02 0.12 0.56 -0.75 4.34 4.24 1lmmA6 ARG 26 HB2 -0.03 0.10 0.08 -0.04 1.90 2.01 1lmmA6 ARG 26 HB3 -0.07 -0.12 0.07 -0.04 1.80 1.65 1lmmA6 ARG 26 HG2 -0.10 -0.09 0.11 -0.04 1.67 1.54 1lmmA6 ARG 26 HG3 -0.10 0.05 0.12 -0.04 1.67 1.70 1lmmA6 ARG 26 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 1lmmA6 ARG 26 HD3 -0.20 -0.00 0.01 -0.04 3.22 2.99 1lmmA6 ARG 27 H -0.07 0.03 0.12 -0.55 8.46 8.00 1lmmA6 ARG 27 HA -0.04 0.15 0.47 -0.75 4.34 4.16 1lmmA6 ARG 27 HB2 -0.06 -0.18 0.21 -0.04 1.90 1.83 1lmmA6 ARG 27 HB3 -0.04 0.05 0.06 -0.04 1.80 1.82 1lmmA6 ARG 27 HG2 -0.05 0.03 0.05 -0.04 1.67 1.66 1lmmA6 ARG 27 HG3 -0.05 0.06 0.03 -0.04 1.67 1.66 1lmmA6 ARG 27 HD2 -0.09 0.05 0.06 -0.04 3.22 3.19 1lmmA6 ARG 27 HD3 -0.09 -0.00 0.11 -0.04 3.22 3.19 1lmmA6 ARG 28 H -0.07 -0.07 0.12 -0.55 8.46 7.89 1lmmA6 ARG 28 HA -0.06 0.25 0.83 -0.75 4.34 4.60 1lmmA6 ARG 28 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.83 1lmmA6 ARG 28 HB3 -0.09 -0.04 0.04 -0.04 1.80 1.67 1lmmA6 ARG 28 HG2 -0.07 0.01 0.01 -0.04 1.67 1.58 1lmmA6 ARG 28 HG3 -0.04 0.03 0.02 -0.04 1.67 1.63 1lmmA6 ARG 28 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1lmmA6 ARG 28 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.11 1lmmA6 SER 29 H -0.13 -0.12 0.08 -0.55 8.46 7.75 1lmmA6 SER 29 HA -0.52 0.06 0.43 -0.75 4.49 3.70 1lmmA6 SER 29 HB2 -0.28 -0.03 0.03 -0.04 3.95 3.64 1lmmA6 SER 29 HB3 -0.20 0.00 0.10 -0.04 3.93 3.79 1lmmA6 PHE 30 H -1.37 0.03 0.09 -0.55 8.34 6.54 1lmmA6 PHE 30 HA 0.02 0.18 0.29 -0.75 4.62 4.35 1lmmA6 PHE 30 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 1lmmA6 PHE 30 HB3 0.04 0.07 0.13 -0.04 3.06 3.26 1lmmA6 PHE 30 HD2 0.03 0.00 0.00 -0.04 7.28 7.28 1lmmA6 PHE 30 HE2 0.03 0.03 0.03 -0.04 7.38 7.42 1lmmA6 PHE 30 HZ 0.02 0.04 0.03 -0.04 7.32 7.36 1lmmA6 GLU 31 H 0.24 0.09 0.06 -0.55 8.60 8.44 1lmmA6 GLU 31 HA 0.11 0.27 0.34 -0.75 4.29 4.25 1lmmA6 GLU 31 HB2 0.02 -0.11 -0.03 -0.04 2.09 1.93 1lmmA6 GLU 31 HB3 0.08 0.09 -0.52 -0.04 1.99 1.60 1lmmA6 GLU 31 HG2 0.06 0.02 -0.15 -0.04 2.34 2.23 1lmmA6 GLU 31 HG3 0.08 -0.05 -0.00 -0.04 2.34 2.33 1lmmA6 VAL 32 H 0.10 0.83 0.27 -0.55 8.24 8.90 1lmmA6 VAL 32 HA 0.10 0.08 0.94 -0.75 4.13 4.49 1lmmA6 VAL 32 HB 0.10 -0.03 -0.44 -0.04 2.12 1.71 1lmmA6 VAL 32 HG13 0.09 -0.06 -0.57 -0.04 0.97 0.39 1lmmA6 VAL 32 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 1lmmA6 CYS 33 H 0.08 0.64 0.24 -0.55 8.50 8.91 1lmmA6 CYS 33 HA -0.01 0.16 0.29 -0.75 4.58 4.27 1lmmA6 CYS 33 HB2 0.06 0.06 0.09 -0.04 2.97 3.14 1lmmA6 CYS 33 HB3 0.02 -0.03 -0.16 -0.04 2.97 2.76 1lmmA6 VAL 34 H -0.13 0.54 0.23 -0.55 8.24 8.33 1lmmA6 VAL 34 HA 0.07 0.09 0.85 -0.75 4.13 4.39 1lmmA6 VAL 34 HB -0.16 0.02 -0.13 -0.04 2.12 1.80 1lmmA6 VAL 34 HG13 -0.87 -0.01 0.06 -0.04 0.97 0.11 1lmmA6 VAL 34 HG23 -0.21 0.04 -0.06 -0.04 0.95 0.68 1lmmA6 PRO 35 HA -0.06 -0.10 0.36 -0.51 4.44 4.13 1lmmA6 PRO 35 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.21 1lmmA6 PRO 35 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 1lmmA6 PRO 35 HG2 0.09 0.26 0.12 -0.04 2.03 2.46 1lmmA6 PRO 35 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 1lmmA6 PRO 35 HD2 0.24 0.16 0.25 -0.04 3.68 4.29 1lmmA6 PRO 35 HD3 0.10 0.03 0.11 -0.04 3.65 3.85 1lmmA6 LYS 36 H -0.08 0.04 -0.00 -0.55 8.42 7.82 1lmmA6 LYS 36 HA -0.15 0.10 0.30 -0.75 4.32 3.81 1lmmA6 LYS 36 HB2 -0.05 -0.13 0.07 -0.04 1.87 1.72 1lmmA6 LYS 36 HB3 -0.04 0.02 -0.06 -0.04 1.79 1.67 1lmmA6 LYS 36 HG2 -0.08 0.06 0.08 -0.04 1.46 1.48 1lmmA6 LYS 36 HG3 -0.05 0.01 0.04 -0.04 1.46 1.43 1lmmA6 LYS 36 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 1lmmA6 LYS 36 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1lmmA6 LYS 36 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 1lmmA6 LYS 36 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1lmmA6 THR 37 H -0.04 -0.12 -0.53 -0.55 8.28 7.05 1lmmA6 THR 37 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1lmmA6 THR 37 HB -0.00 -0.04 -0.04 -0.04 4.32 4.20 1lmmA6 THR 37 HG23 0.01 -0.00 -0.30 -0.04 1.22 0.88 1lmmA6 PRO 38 HA 0.01 0.16 0.48 -0.51 4.44 4.58 1lmmA6 PRO 38 HB2 0.03 -0.06 0.14 -0.04 2.28 2.35 1lmmA6 PRO 38 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1lmmA6 PRO 38 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 1lmmA6 PRO 38 HG3 0.02 0.14 0.12 -0.04 2.03 2.27 1lmmA6 PRO 38 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1lmmA6 PRO 38 HD3 0.00 0.20 0.31 -0.04 3.65 4.12 1lmmA6 LYS 39 H 0.03 0.12 0.05 -0.55 8.42 8.07 1lmmA6 LYS 39 HA 0.05 0.08 0.45 -0.75 4.32 4.15 1lmmA6 LYS 39 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 1lmmA6 LYS 39 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 1lmmA6 LYS 39 HG2 0.02 0.00 0.03 -0.04 1.46 1.48 1lmmA6 LYS 39 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1lmmA6 LYS 39 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1lmmA6 LYS 39 HD3 0.03 -0.01 0.07 -0.04 1.68 1.73 1lmmA6 LYS 39 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1lmmA6 LYS 39 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1lmmA6 THR 40 H 0.08 0.39 0.19 -0.55 8.28 8.39 1lmmA6 THR 40 HA 0.03 0.08 0.16 -0.75 4.39 3.91 1lmmA6 THR 40 HB 0.10 0.13 0.01 -0.04 4.32 4.51 1lmmA6 THR 40 HG23 0.15 0.00 0.06 -0.04 1.22 1.39