============================================================================= 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 -2.841 6.333 -0.832 -99.200 -91.000 TRP6 7 1.020 -4.151 8.181 -0.169 -99.200 -91.000 HIS 14 0.900 7.133 -7.144 0.167 -99.200 -91.000 TRP 24 1.040 0.549 -2.145 -7.284 -99.200 -91.000 TRP6 24 1.020 -1.015 -0.847 -8.474 -99.200 -91.000 PHE 30 1.000 10.988 -0.469 0.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA5 GLU 1 HA -0.04 -0.09 0.18 -0.75 4.29 3.59 1lmmA5 GLU 1 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.03 1lmmA5 GLU 1 HB3 -0.03 0.01 -0.10 -0.04 1.99 1.83 1lmmA5 GLU 1 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.26 1lmmA5 GLU 1 HG3 -0.04 -0.12 0.04 -0.04 2.34 2.18 1lmmA5 ASP 2 H -0.06 0.07 0.05 -0.55 8.40 7.92 1lmmA5 ASP 2 HA -0.08 -0.07 0.42 -0.75 4.63 4.14 1lmmA5 ASP 2 HB2 -0.09 -0.01 0.15 -0.04 2.71 2.72 1lmmA5 ASP 2 HB3 -0.12 0.06 -0.09 -0.04 2.70 2.51 1lmmA5 CYS 3 H -0.07 -0.00 0.21 -0.55 8.50 8.09 1lmmA5 CYS 3 HA -0.04 0.14 0.45 -0.75 4.58 4.37 1lmmA5 CYS 3 HB2 -0.05 -0.33 0.28 -0.04 2.97 2.83 1lmmA5 CYS 3 HB3 -0.03 0.07 0.10 -0.04 2.97 3.06 1lmmA5 ILE 4 H -0.06 -0.02 0.10 -0.55 8.25 7.73 1lmmA5 ILE 4 HA -0.04 0.17 0.45 -0.75 4.18 4.01 1lmmA5 ILE 4 HB -0.03 0.08 0.06 -0.04 1.89 1.95 1lmmA5 ILE 4 HG12 -0.02 0.09 -0.13 -0.04 1.49 1.38 1lmmA5 ILE 4 HG13 -0.02 0.03 0.03 -0.04 1.21 1.21 1lmmA5 ILE 4 HG23 -0.07 -0.07 -0.15 -0.04 0.93 0.60 1lmmA5 ILE 4 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.73 1lmmA5 PRO 5 HA -0.10 0.03 0.34 -0.51 4.44 4.20 1lmmA5 PRO 5 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.27 1lmmA5 PRO 5 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1lmmA5 PRO 5 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 1lmmA5 PRO 5 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 1lmmA5 PRO 5 HD2 -0.02 0.07 0.15 -0.04 3.68 3.83 1lmmA5 PRO 5 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02 1lmmA5 LYS 6 H -0.27 0.11 0.18 -0.55 8.42 7.89 1lmmA5 LYS 6 HA -0.29 -0.03 0.36 -0.75 4.32 3.62 1lmmA5 LYS 6 HB2 -0.60 0.01 0.15 -0.04 1.87 1.39 1lmmA5 LYS 6 HB3 -1.59 0.05 -0.05 -0.04 1.79 0.16 1lmmA5 LYS 6 HG2 -0.42 -0.07 0.02 -0.04 1.46 0.95 1lmmA5 LYS 6 HG3 -0.40 -0.02 0.03 -0.04 1.46 1.02 1lmmA5 LYS 6 HD2 -1.39 0.02 -0.02 -0.04 1.69 0.26 1lmmA5 LYS 6 HD3 -0.57 0.04 -0.01 -0.04 1.68 1.10 1lmmA5 LYS 6 HE2 -0.17 -0.03 0.02 -0.04 2.99 2.77 1lmmA5 LYS 6 HE3 -0.28 -0.02 0.02 -0.04 2.99 2.67 1lmmA5 TRP 7 H -0.11 0.15 0.12 -0.55 7.97 7.59 1lmmA5 TRP 7 HA -0.01 0.13 0.34 -0.75 4.62 4.32 1lmmA5 TRP 7 HB2 0.00 0.22 0.14 -0.04 3.23 3.55 1lmmA5 TRP 7 HB3 0.01 -0.04 0.17 -0.04 3.23 3.33 1lmmA5 TRP 7 HD1 -0.03 0.15 0.06 -0.04 7.22 7.36 1lmmA5 TRP 7 HE1 -0.03 0.01 0.00 -0.04 10.20 10.14 1lmmA5 TRP 7 HE3 0.00 0.05 -0.06 -0.04 7.59 7.54 1lmmA5 TRP 7 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1lmmA5 TRP 7 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 1lmmA5 TRP 7 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1lmmA5 LYS 8 H 0.06 0.12 -0.24 -0.55 8.42 7.80 1lmmA5 LYS 8 HA 0.12 0.17 0.84 -0.75 4.32 4.69 1lmmA5 LYS 8 HB2 0.03 0.18 -0.15 -0.04 1.87 1.90 1lmmA5 LYS 8 HB3 0.04 0.07 0.00 -0.04 1.79 1.86 1lmmA5 LYS 8 HG2 0.04 -0.00 0.03 -0.04 1.46 1.48 1lmmA5 LYS 8 HG3 0.06 -0.20 0.14 -0.04 1.46 1.41 1lmmA5 LYS 8 HD2 0.08 -0.03 0.04 -0.04 1.69 1.75 1lmmA5 LYS 8 HD3 0.10 0.10 -0.19 -0.04 1.68 1.65 1lmmA5 LYS 8 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 1lmmA5 LYS 8 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1lmmA5 GLY 9 H 0.09 0.10 0.14 -0.55 8.43 8.21 1lmmA5 GLY 9 HA2 0.16 0.27 0.50 -0.51 4.01 4.43 1lmmA5 GLY 9 HA3 0.14 -0.01 0.38 -0.51 4.01 4.01 1lmmA5 CYS 10 H 0.13 0.29 0.18 -0.55 8.50 8.56 1lmmA5 CYS 10 HA 0.06 0.28 0.77 -0.75 4.58 4.93 1lmmA5 CYS 10 HB2 0.02 -0.18 0.08 -0.04 2.97 2.86 1lmmA5 CYS 10 HB3 0.01 0.07 -0.19 -0.04 2.97 2.82 1lmmA5 VAL 11 H 0.16 0.10 -0.18 -0.55 8.24 7.77 1lmmA5 VAL 11 HA 0.18 0.00 0.40 -0.75 4.13 3.95 1lmmA5 VAL 11 HB 0.10 0.05 0.18 -0.04 2.12 2.41 1lmmA5 VAL 11 HG13 0.08 0.01 -0.01 -0.04 0.97 1.01 1lmmA5 VAL 11 HG23 0.31 -0.02 0.08 -0.04 0.95 1.28 1lmmA5 ASN 12 H 0.12 0.19 0.35 -0.55 8.53 8.64 1lmmA5 ASN 12 HA 0.03 0.04 0.38 -0.75 4.76 4.46 1lmmA5 ASN 12 HB2 0.05 0.10 -0.57 -0.04 2.88 2.42 1lmmA5 ASN 12 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 1lmmA5 ASN 12 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1lmmA5 ASN 12 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1lmmA5 ARG 13 H 0.02 0.16 0.11 -0.55 8.46 8.19 1lmmA5 ARG 13 HA 0.02 0.04 0.31 -0.75 4.34 3.95 1lmmA5 ARG 13 HB2 0.03 0.24 0.12 -0.04 1.90 2.26 1lmmA5 ARG 13 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 1lmmA5 ARG 13 HG2 0.02 -0.08 -0.57 -0.04 1.67 1.00 1lmmA5 ARG 13 HG3 0.01 0.04 -0.11 -0.04 1.67 1.58 1lmmA5 ARG 13 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1lmmA5 ARG 13 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1lmmA5 HIS 14 H 0.15 -0.15 -0.44 -0.55 8.41 7.42 1lmmA5 HIS 14 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 1lmmA5 HIS 14 HB2 0.01 -0.03 -0.33 -0.04 3.26 2.88 1lmmA5 HIS 14 HB3 0.01 0.07 0.17 -0.04 3.20 3.41 1lmmA5 HIS 14 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 1lmmA5 HIS 14 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.62 1lmmA5 GLY 15 H 0.05 -0.02 0.05 -0.55 8.43 7.96 1lmmA5 GLY 15 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 1lmmA5 GLY 15 HA3 0.01 0.30 0.97 -0.51 4.01 4.79 1lmmA5 ASP 16 H 0.02 -0.06 0.06 -0.55 8.40 7.87 1lmmA5 ASP 16 HA -0.00 0.26 0.78 -0.75 4.63 4.91 1lmmA5 ASP 16 HB2 0.02 0.13 0.13 -0.04 2.71 2.96 1lmmA5 ASP 16 HB3 0.01 -0.06 0.15 -0.04 2.70 2.75 1lmmA5 CYS 17 H -0.03 0.04 -0.47 -0.55 8.50 7.50 1lmmA5 CYS 17 HA -0.04 0.02 0.27 -0.75 4.58 4.08 1lmmA5 CYS 17 HB2 -0.07 0.18 -0.19 -0.04 2.97 2.84 1lmmA5 CYS 17 HB3 -0.09 -0.14 -0.07 -0.04 2.97 2.63 1lmmA5 CYS 18 H -0.07 0.07 0.08 -0.55 8.50 8.03 1lmmA5 CYS 18 HA -0.04 0.22 0.53 -0.75 4.58 4.53 1lmmA5 CYS 18 HB2 -0.06 -0.23 0.28 -0.04 2.97 2.91 1lmmA5 CYS 18 HB3 -0.08 -0.06 0.27 -0.04 2.97 3.06 1lmmA5 GLU 19 H -0.08 0.09 0.07 -0.55 8.60 8.14 1lmmA5 GLU 19 HA -0.05 0.16 0.43 -0.75 4.29 4.09 1lmmA5 GLU 19 HB2 -0.07 -0.03 0.16 -0.04 2.09 2.11 1lmmA5 GLU 19 HB3 -0.07 -0.02 0.21 -0.04 1.99 2.08 1lmmA5 GLU 19 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 1lmmA5 GLU 19 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1lmmA5 GLY 20 H -0.04 0.84 0.20 -0.55 8.43 8.88 1lmmA5 GLY 20 HA2 -0.04 0.14 0.21 -0.51 4.01 3.81 1lmmA5 GLY 20 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1lmmA5 LEU 21 H -0.08 -0.16 -1.16 -0.55 8.37 6.43 1lmmA5 LEU 21 HA -0.13 -0.00 0.43 -0.75 4.35 3.89 1lmmA5 LEU 21 HB2 -0.13 -0.13 -0.22 -0.04 1.64 1.13 1lmmA5 LEU 21 HB3 -0.17 0.01 -0.56 -0.04 1.64 0.88 1lmmA5 LEU 21 HG -0.10 0.27 -0.25 -0.04 1.64 1.52 1lmmA5 LEU 21 HD13 -0.11 -0.04 -0.11 -0.04 0.93 0.63 1lmmA5 LEU 21 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1lmmA5 GLU 22 H -0.27 0.62 0.27 -0.55 8.60 8.68 1lmmA5 GLU 22 HA -0.10 0.14 0.79 -0.75 4.29 4.37 1lmmA5 GLU 22 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.03 1lmmA5 GLU 22 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 1lmmA5 GLU 22 HG2 -0.63 0.23 0.03 -0.04 2.34 1.93 1lmmA5 GLU 22 HG3 -0.72 -0.03 -0.25 -0.04 2.34 1.30 1lmmA5 CYS 23 H -0.07 0.18 0.07 -0.55 8.50 8.12 1lmmA5 CYS 23 HA -0.09 0.26 0.66 -0.75 4.58 4.66 1lmmA5 CYS 23 HB2 -0.09 -0.11 -0.12 -0.04 2.97 2.60 1lmmA5 CYS 23 HB3 -0.18 0.02 -0.00 -0.04 2.97 2.76 1lmmA5 TRP 24 H 0.08 0.80 0.23 -0.55 7.97 8.53 1lmmA5 TRP 24 HA -0.07 0.12 0.90 -0.75 4.62 4.83 1lmmA5 TRP 24 HB2 -0.00 0.05 0.05 -0.04 3.23 3.29 1lmmA5 TRP 24 HB3 -0.02 0.05 -0.06 -0.04 3.23 3.16 1lmmA5 TRP 24 HD1 -0.04 0.14 -0.35 -0.04 7.22 6.92 1lmmA5 TRP 24 HE1 -0.02 -0.02 -0.10 -0.04 10.20 10.02 1lmmA5 TRP 24 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.47 1lmmA5 TRP 24 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.38 1lmmA5 TRP 24 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 1lmmA5 TRP 24 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1lmmA5 LYS 25 H 0.05 0.15 0.12 -0.55 8.42 8.18 1lmmA5 LYS 25 HA -0.03 0.05 0.60 -0.75 4.32 4.19 1lmmA5 LYS 25 HB2 -0.07 0.10 -0.11 -0.04 1.87 1.75 1lmmA5 LYS 25 HB3 -0.10 -0.04 -0.04 -0.04 1.79 1.57 1lmmA5 LYS 25 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1lmmA5 LYS 25 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.41 1lmmA5 LYS 25 HD2 -0.03 -0.01 -0.41 -0.04 1.69 1.19 1lmmA5 LYS 25 HD3 -0.03 0.03 -0.16 -0.04 1.68 1.48 1lmmA5 LYS 25 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1lmmA5 LYS 25 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1lmmA5 ARG 26 H 0.01 0.51 0.04 -0.55 8.46 8.47 1lmmA5 ARG 26 HA 0.01 0.10 0.94 -0.75 4.34 4.63 1lmmA5 ARG 26 HB2 0.06 0.28 0.03 -0.04 1.90 2.23 1lmmA5 ARG 26 HB3 0.04 -0.27 0.00 -0.04 1.80 1.53 1lmmA5 ARG 26 HG2 0.07 0.07 -0.25 -0.04 1.67 1.53 1lmmA5 ARG 26 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.62 1lmmA5 ARG 26 HD2 0.02 -0.06 0.01 -0.04 3.22 3.16 1lmmA5 ARG 26 HD3 0.01 -0.05 0.09 -0.04 3.22 3.24 1lmmA5 ARG 27 H -0.01 0.15 0.11 -0.55 8.46 8.16 1lmmA5 ARG 27 HA 0.00 0.06 0.30 -0.75 4.34 3.94 1lmmA5 ARG 27 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.93 1lmmA5 ARG 27 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 1lmmA5 ARG 27 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 1lmmA5 ARG 27 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1lmmA5 ARG 27 HD2 -0.00 0.03 0.09 -0.04 3.22 3.30 1lmmA5 ARG 27 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1lmmA5 ARG 28 H 0.02 -0.12 -0.57 -0.55 8.46 7.23 1lmmA5 ARG 28 HA 0.03 0.15 0.78 -0.75 4.34 4.55 1lmmA5 ARG 28 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 1lmmA5 ARG 28 HB3 0.02 -0.12 0.15 -0.04 1.80 1.81 1lmmA5 ARG 28 HG2 0.03 0.06 -0.18 -0.04 1.67 1.54 1lmmA5 ARG 28 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1lmmA5 ARG 28 HD2 0.03 -0.09 0.05 -0.04 3.22 3.17 1lmmA5 ARG 28 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 1lmmA5 SER 29 H 0.05 -0.06 0.07 -0.55 8.46 7.97 1lmmA5 SER 29 HA 0.09 0.07 0.44 -0.75 4.49 4.34 1lmmA5 SER 29 HB2 0.10 -0.09 0.15 -0.04 3.95 4.06 1lmmA5 SER 29 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 1lmmA5 PHE 30 H 0.24 0.02 0.10 -0.55 8.34 8.14 1lmmA5 PHE 30 HA 0.04 0.17 0.42 -0.75 4.62 4.50 1lmmA5 PHE 30 HB2 0.04 0.01 0.16 -0.04 3.15 3.32 1lmmA5 PHE 30 HB3 0.05 0.05 0.11 -0.04 3.06 3.23 1lmmA5 PHE 30 HD2 0.05 0.05 0.06 -0.04 7.28 7.41 1lmmA5 PHE 30 HE2 0.06 -0.01 0.02 -0.04 7.38 7.42 1lmmA5 PHE 30 HZ 0.06 0.01 0.01 -0.04 7.32 7.35 1lmmA5 GLU 31 H -0.42 0.09 0.13 -0.55 8.60 7.85 1lmmA5 GLU 31 HA -0.01 0.34 1.02 -0.75 4.29 4.89 1lmmA5 GLU 31 HB2 -0.12 0.06 -0.50 -0.04 2.09 1.49 1lmmA5 GLU 31 HB3 -0.23 -0.03 -0.16 -0.04 1.99 1.53 1lmmA5 GLU 31 HG2 -0.87 -0.05 0.06 -0.04 2.34 1.44 1lmmA5 GLU 31 HG3 -0.19 -0.12 -0.09 -0.04 2.34 1.90 1lmmA5 VAL 32 H 0.08 0.61 0.20 -0.55 8.24 8.58 1lmmA5 VAL 32 HA 0.07 0.20 0.81 -0.75 4.13 4.46 1lmmA5 VAL 32 HB 0.14 -0.09 -0.22 -0.04 2.12 1.91 1lmmA5 VAL 32 HG13 0.13 0.06 -0.61 -0.04 0.97 0.51 1lmmA5 VAL 32 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 1lmmA5 CYS 33 H 0.03 0.40 0.11 -0.55 8.50 8.49 1lmmA5 CYS 33 HA -0.09 0.14 0.33 -0.75 4.58 4.20 1lmmA5 CYS 33 HB2 -0.05 -0.02 0.04 -0.04 2.97 2.90 1lmmA5 CYS 33 HB3 -0.10 -0.05 -0.09 -0.04 2.97 2.68 1lmmA5 VAL 34 H -0.23 0.32 0.14 -0.55 8.24 7.92 1lmmA5 VAL 34 HA -0.11 0.00 0.49 -0.75 4.13 3.76 1lmmA5 VAL 34 HB -0.17 0.12 -0.09 -0.04 2.12 1.94 1lmmA5 VAL 34 HG13 -1.48 -0.00 -0.09 -0.04 0.97 -0.65 1lmmA5 VAL 34 HG23 -0.36 0.03 -0.02 -0.04 0.95 0.56 1lmmA5 PRO 35 HA -0.14 -0.03 0.41 -0.51 4.44 4.17 1lmmA5 PRO 35 HB2 -0.07 0.20 -0.09 -0.04 2.28 2.28 1lmmA5 PRO 35 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.98 1lmmA5 PRO 35 HG2 -0.07 0.08 0.06 -0.04 2.03 2.06 1lmmA5 PRO 35 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1lmmA5 PRO 35 HD2 -0.04 0.13 0.23 -0.04 3.68 3.96 1lmmA5 PRO 35 HD3 -0.09 0.06 0.14 -0.04 3.65 3.71 1lmmA5 LYS 36 H -0.11 0.12 0.16 -0.55 8.42 8.03 1lmmA5 LYS 36 HA -0.11 0.05 0.38 -0.75 4.32 3.88 1lmmA5 LYS 36 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1lmmA5 LYS 36 HB3 -0.04 0.09 0.17 -0.04 1.79 1.97 1lmmA5 LYS 36 HG2 -0.05 -0.04 0.15 -0.04 1.46 1.48 1lmmA5 LYS 36 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 1lmmA5 LYS 36 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 1lmmA5 LYS 36 HD3 -0.06 0.26 0.08 -0.04 1.68 1.92 1lmmA5 LYS 36 HE2 -0.05 0.01 -0.14 -0.04 2.99 2.77 1lmmA5 LYS 36 HE3 -0.07 -0.08 -0.04 -0.04 2.99 2.75 1lmmA5 THR 37 H -0.01 0.02 0.05 -0.55 8.28 7.79 1lmmA5 THR 37 HA 0.06 0.11 0.49 -0.75 4.39 4.29 1lmmA5 THR 37 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 1lmmA5 THR 37 HG23 0.03 0.01 0.04 -0.04 1.22 1.27 1lmmA5 PRO 38 HA 0.05 0.13 0.54 -0.51 4.44 4.64 1lmmA5 PRO 38 HB2 0.07 0.02 -0.15 -0.04 2.28 2.18 1lmmA5 PRO 38 HB3 0.12 0.06 0.04 -0.04 2.02 2.20 1lmmA5 PRO 38 HG2 0.09 -0.00 0.04 -0.04 2.03 2.11 1lmmA5 PRO 38 HG3 0.17 0.11 0.07 -0.04 2.03 2.34 1lmmA5 PRO 38 HD2 0.06 0.02 0.21 -0.04 3.68 3.92 1lmmA5 PRO 38 HD3 0.09 0.14 0.27 -0.04 3.65 4.12 1lmmA5 LYS 39 H 0.04 0.15 0.08 -0.55 8.42 8.14 1lmmA5 LYS 39 HA 0.02 0.03 0.38 -0.75 4.32 3.99 1lmmA5 LYS 39 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1lmmA5 LYS 39 HB3 0.03 -0.00 0.12 -0.04 1.79 1.90 1lmmA5 LYS 39 HG2 0.04 -0.00 0.10 -0.04 1.46 1.56 1lmmA5 LYS 39 HG3 0.04 -0.01 0.14 -0.04 1.46 1.59 1lmmA5 LYS 39 HD2 0.03 0.03 0.09 -0.04 1.69 1.80 1lmmA5 LYS 39 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 1lmmA5 LYS 39 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1lmmA5 LYS 39 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 1lmmA5 THR 40 H 0.02 0.37 0.30 -0.55 8.28 8.42 1lmmA5 THR 40 HA 0.02 0.14 0.40 -0.75 4.39 4.20 1lmmA5 THR 40 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 1lmmA5 THR 40 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21