============================================================================= 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 -3.873 5.942 -1.938 -99.200 -91.000 TRP6 7 1.020 -3.707 7.333 -3.838 -99.200 -91.000 HIS 14 0.900 8.901 -5.270 1.036 -99.200 -91.000 TRP 24 1.040 0.802 -2.374 -7.278 -99.200 -91.000 TRP6 24 1.020 -0.353 -1.025 -8.828 -99.200 -91.000 PHE 30 1.000 11.300 0.900 1.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA2 GLU 1 HA 0.00 -0.10 0.19 -0.75 4.29 3.63 1lmmA2 GLU 1 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1lmmA2 GLU 1 HB3 0.01 0.08 -0.13 -0.04 1.99 1.90 1lmmA2 GLU 1 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1lmmA2 GLU 1 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1lmmA2 ASP 2 H 0.00 0.05 0.06 -0.55 8.40 7.97 1lmmA2 ASP 2 HA 0.00 -0.04 0.44 -0.75 4.63 4.28 1lmmA2 ASP 2 HB2 0.01 0.06 0.04 -0.04 2.71 2.77 1lmmA2 ASP 2 HB3 0.00 -0.05 0.12 -0.04 2.70 2.74 1lmmA2 CYS 3 H 0.01 0.02 0.22 -0.55 8.50 8.20 1lmmA2 CYS 3 HA 0.01 0.12 0.35 -0.75 4.58 4.30 1lmmA2 CYS 3 HB2 0.01 -0.03 0.17 -0.04 2.97 3.08 1lmmA2 CYS 3 HB3 0.01 0.02 0.12 -0.04 2.97 3.08 1lmmA2 ILE 4 H 0.01 0.03 0.15 -0.55 8.25 7.89 1lmmA2 ILE 4 HA 0.02 0.18 0.43 -0.75 4.18 4.06 1lmmA2 ILE 4 HB 0.02 -0.15 -0.14 -0.04 1.89 1.59 1lmmA2 ILE 4 HG12 0.01 -0.20 0.11 -0.04 1.49 1.37 1lmmA2 ILE 4 HG13 0.02 0.14 -0.08 -0.04 1.21 1.25 1lmmA2 ILE 4 HG23 0.03 0.03 -0.07 -0.04 0.93 0.89 1lmmA2 ILE 4 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 1lmmA2 PRO 5 HA 0.04 0.04 0.50 -0.51 4.44 4.50 1lmmA2 PRO 5 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 1lmmA2 PRO 5 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1lmmA2 PRO 5 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 1lmmA2 PRO 5 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1lmmA2 PRO 5 HD2 0.04 0.08 0.13 -0.04 3.68 3.89 1lmmA2 PRO 5 HD3 0.03 0.18 0.21 -0.04 3.65 4.02 1lmmA2 LYS 6 H 0.07 0.11 0.15 -0.55 8.42 8.20 1lmmA2 LYS 6 HA 0.15 0.00 0.34 -0.75 4.32 4.06 1lmmA2 LYS 6 HB2 0.37 -0.02 0.07 -0.04 1.87 2.26 1lmmA2 LYS 6 HB3 0.11 -0.00 0.12 -0.04 1.79 1.98 1lmmA2 LYS 6 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1lmmA2 LYS 6 HG3 0.05 0.05 -0.25 -0.04 1.46 1.27 1lmmA2 LYS 6 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1lmmA2 LYS 6 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1lmmA2 LYS 6 HE2 -0.22 -0.00 -0.01 -0.04 2.99 2.72 1lmmA2 LYS 6 HE3 -0.66 0.05 -0.05 -0.04 2.99 2.29 1lmmA2 TRP 7 H 0.21 0.26 0.21 -0.55 7.97 8.11 1lmmA2 TRP 7 HA -0.01 0.06 0.34 -0.75 4.62 4.25 1lmmA2 TRP 7 HB2 -0.01 0.20 0.01 -0.04 3.23 3.40 1lmmA2 TRP 7 HB3 -0.00 -0.03 0.18 -0.04 3.23 3.33 1lmmA2 TRP 7 HD1 -0.04 -0.20 -0.15 -0.04 7.22 6.79 1lmmA2 TRP 7 HE1 -0.05 -0.05 0.00 -0.04 10.20 10.06 1lmmA2 TRP 7 HE3 0.00 0.00 -0.00 -0.04 7.59 7.55 1lmmA2 TRP 7 HZ2 -0.03 -0.08 -0.03 -0.04 7.44 7.26 1lmmA2 TRP 7 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 1lmmA2 TRP 7 HH2 -0.00 0.06 -0.02 -0.04 7.19 7.19 1lmmA2 LYS 8 H 0.09 0.12 0.05 -0.55 8.42 8.13 1lmmA2 LYS 8 HA 0.10 0.11 0.73 -0.75 4.32 4.52 1lmmA2 LYS 8 HB2 0.08 0.33 -0.05 -0.04 1.87 2.19 1lmmA2 LYS 8 HB3 0.07 -0.08 0.08 -0.04 1.79 1.81 1lmmA2 LYS 8 HG2 0.11 0.20 -0.54 -0.04 1.46 1.19 1lmmA2 LYS 8 HG3 0.06 -0.08 -0.08 -0.04 1.46 1.33 1lmmA2 LYS 8 HD2 0.07 -0.17 0.16 -0.04 1.69 1.71 1lmmA2 LYS 8 HD3 0.10 0.23 0.15 -0.04 1.68 2.11 1lmmA2 LYS 8 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 1lmmA2 LYS 8 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1lmmA2 GLY 9 H 0.07 0.10 0.15 -0.55 8.43 8.20 1lmmA2 GLY 9 HA2 0.14 0.33 0.52 -0.51 4.01 4.49 1lmmA2 GLY 9 HA3 0.10 -0.03 0.40 -0.51 4.01 3.96 1lmmA2 CYS 10 H 0.20 0.33 0.11 -0.55 8.50 8.59 1lmmA2 CYS 10 HA 0.08 0.22 0.62 -0.75 4.58 4.75 1lmmA2 CYS 10 HB2 0.05 -0.03 -0.43 -0.04 2.97 2.52 1lmmA2 CYS 10 HB3 0.06 -0.04 -0.09 -0.04 2.97 2.86 1lmmA2 VAL 11 H 0.21 0.05 -0.22 -0.55 8.24 7.73 1lmmA2 VAL 11 HA 0.26 -0.03 0.36 -0.75 4.13 3.96 1lmmA2 VAL 11 HB 0.05 0.07 0.16 -0.04 2.12 2.36 1lmmA2 VAL 11 HG13 0.03 0.01 -0.03 -0.04 0.97 0.95 1lmmA2 VAL 11 HG23 0.07 -0.02 0.09 -0.04 0.95 1.05 1lmmA2 ASN 12 H 0.16 0.04 0.33 -0.55 8.53 8.52 1lmmA2 ASN 12 HA 0.05 0.04 0.38 -0.75 4.76 4.47 1lmmA2 ASN 12 HB2 0.06 0.12 -0.57 -0.04 2.88 2.45 1lmmA2 ASN 12 HB3 0.05 -0.05 0.10 -0.04 2.79 2.85 1lmmA2 ASN 12 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1lmmA2 ASN 12 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1lmmA2 ARG 13 H 0.04 0.16 0.12 -0.55 8.46 8.22 1lmmA2 ARG 13 HA 0.03 0.04 0.30 -0.75 4.34 3.95 1lmmA2 ARG 13 HB2 0.05 0.21 0.05 -0.04 1.90 2.17 1lmmA2 ARG 13 HB3 0.04 0.03 0.09 -0.04 1.80 1.91 1lmmA2 ARG 13 HG2 0.03 -0.12 -0.58 -0.04 1.67 0.96 1lmmA2 ARG 13 HG3 0.03 0.06 -0.13 -0.04 1.67 1.59 1lmmA2 ARG 13 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1lmmA2 ARG 13 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.11 1lmmA2 HIS 14 H 0.18 -0.18 -0.47 -0.55 8.41 7.40 1lmmA2 HIS 14 HA 0.03 -0.02 0.26 -0.75 4.63 4.16 1lmmA2 HIS 14 HB2 0.02 -0.03 -0.34 -0.04 3.26 2.88 1lmmA2 HIS 14 HB3 0.01 0.08 0.20 -0.04 3.20 3.44 1lmmA2 HIS 14 HD2 -0.02 0.04 -0.03 -0.04 6.97 6.92 1lmmA2 HIS 14 HE1 -0.08 -0.06 -0.05 -0.04 7.75 7.51 1lmmA2 GLY 15 H 0.08 0.03 -0.01 -0.55 8.43 7.98 1lmmA2 GLY 15 HA2 0.02 -0.11 0.30 -0.51 4.01 3.70 1lmmA2 GLY 15 HA3 0.03 0.29 0.99 -0.51 4.01 4.81 1lmmA2 ASP 16 H 0.05 -0.02 0.09 -0.55 8.40 7.97 1lmmA2 ASP 16 HA 0.02 0.25 0.77 -0.75 4.63 4.92 1lmmA2 ASP 16 HB2 0.04 0.13 0.16 -0.04 2.71 3.01 1lmmA2 ASP 16 HB3 0.03 -0.05 0.15 -0.04 2.70 2.79 1lmmA2 CYS 17 H 0.01 -0.04 -0.49 -0.55 8.50 7.43 1lmmA2 CYS 17 HA 0.00 -0.08 0.23 -0.75 4.58 3.98 1lmmA2 CYS 17 HB2 -0.02 0.34 -0.14 -0.04 2.97 3.11 1lmmA2 CYS 17 HB3 -0.03 -0.18 -0.17 -0.04 2.97 2.54 1lmmA2 CYS 18 H 0.00 -0.03 0.08 -0.55 8.50 8.00 1lmmA2 CYS 18 HA 0.01 0.18 0.52 -0.75 4.58 4.53 1lmmA2 CYS 18 HB2 0.01 -0.21 0.25 -0.04 2.97 2.98 1lmmA2 CYS 18 HB3 0.01 -0.09 0.25 -0.04 2.97 3.10 1lmmA2 GLU 19 H -0.00 -0.00 0.09 -0.55 8.60 8.14 1lmmA2 GLU 19 HA -0.00 0.18 0.38 -0.75 4.29 4.09 1lmmA2 GLU 19 HB2 -0.01 -0.17 0.23 -0.04 2.09 2.10 1lmmA2 GLU 19 HB3 -0.00 0.08 0.15 -0.04 1.99 2.17 1lmmA2 GLU 19 HG2 0.00 0.07 0.07 -0.04 2.34 2.44 1lmmA2 GLU 19 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 1lmmA2 GLY 20 H -0.01 0.09 0.10 -0.55 8.43 8.06 1lmmA2 GLY 20 HA2 -0.01 0.23 0.38 -0.51 4.01 4.10 1lmmA2 GLY 20 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1lmmA2 LEU 21 H -0.03 0.26 -1.14 -0.55 8.37 6.91 1lmmA2 LEU 21 HA -0.11 0.04 0.53 -0.75 4.35 4.05 1lmmA2 LEU 21 HB2 -0.08 -0.02 -0.33 -0.04 1.64 1.16 1lmmA2 LEU 21 HB3 -0.12 0.01 -0.69 -0.04 1.64 0.80 1lmmA2 LEU 21 HG -0.03 -0.14 -0.27 -0.04 1.64 1.16 1lmmA2 LEU 21 HD13 -0.01 0.05 -0.20 -0.04 0.93 0.73 1lmmA2 LEU 21 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1lmmA2 GLU 22 H -0.25 0.46 0.23 -0.55 8.60 8.50 1lmmA2 GLU 22 HA -0.04 0.21 0.82 -0.75 4.29 4.52 1lmmA2 GLU 22 HB2 0.09 0.03 -0.03 -0.04 2.09 2.14 1lmmA2 GLU 22 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 1lmmA2 GLU 22 HG2 -0.62 0.02 0.15 -0.04 2.34 1.85 1lmmA2 GLU 22 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.17 1lmmA2 CYS 23 H 0.02 0.22 0.12 -0.55 8.50 8.31 1lmmA2 CYS 23 HA -0.05 0.06 0.67 -0.75 4.58 4.51 1lmmA2 CYS 23 HB2 -0.01 -0.10 0.01 -0.04 2.97 2.83 1lmmA2 CYS 23 HB3 -0.01 0.09 0.09 -0.04 2.97 3.11 1lmmA2 TRP 24 H 0.06 0.55 0.27 -0.55 7.97 8.31 1lmmA2 TRP 24 HA -0.11 0.17 0.85 -0.75 4.62 4.78 1lmmA2 TRP 24 HB2 -0.13 0.10 0.08 -0.04 3.23 3.23 1lmmA2 TRP 24 HB3 -0.11 0.04 0.06 -0.04 3.23 3.18 1lmmA2 TRP 24 HD1 -0.08 0.09 -0.62 -0.04 7.22 6.57 1lmmA2 TRP 24 HE1 -0.06 -0.01 -0.09 -0.04 10.20 10.01 1lmmA2 TRP 24 HE3 -0.13 -0.00 -0.04 -0.04 7.59 7.38 1lmmA2 TRP 24 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.32 1lmmA2 TRP 24 HZ3 -0.10 -0.01 -0.02 -0.04 7.13 6.96 1lmmA2 TRP 24 HH2 -0.06 0.00 -0.01 -0.04 7.19 7.08 1lmmA2 LYS 25 H -0.02 0.18 0.16 -0.55 8.42 8.20 1lmmA2 LYS 25 HA -0.05 0.10 0.93 -0.75 4.32 4.54 1lmmA2 LYS 25 HB2 -0.13 0.10 -0.08 -0.04 1.87 1.72 1lmmA2 LYS 25 HB3 -0.14 -0.01 -0.10 -0.04 1.79 1.49 1lmmA2 LYS 25 HG2 -0.13 -0.05 0.06 -0.04 1.46 1.30 1lmmA2 LYS 25 HG3 -0.10 0.00 -0.25 -0.04 1.46 1.07 1lmmA2 LYS 25 HD2 -0.11 -0.00 -0.06 -0.04 1.69 1.47 1lmmA2 LYS 25 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.47 1lmmA2 LYS 25 HE2 -0.08 -0.00 -0.13 -0.04 2.99 2.73 1lmmA2 LYS 25 HE3 -0.11 0.06 -0.15 -0.04 2.99 2.75 1lmmA2 ARG 26 H -0.04 0.46 0.02 -0.55 8.46 8.35 1lmmA2 ARG 26 HA -0.01 0.08 0.92 -0.75 4.34 4.57 1lmmA2 ARG 26 HB2 0.03 0.21 -0.08 -0.04 1.90 2.03 1lmmA2 ARG 26 HB3 0.03 -0.10 -0.04 -0.04 1.80 1.65 1lmmA2 ARG 26 HG2 0.03 -0.11 -0.01 -0.04 1.67 1.54 1lmmA2 ARG 26 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1lmmA2 ARG 26 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1lmmA2 ARG 26 HD3 0.03 0.04 -0.23 -0.04 3.22 3.02 1lmmA2 ARG 27 H -0.03 0.15 0.11 -0.55 8.46 8.14 1lmmA2 ARG 27 HA -0.03 0.06 0.30 -0.75 4.34 3.92 1lmmA2 ARG 27 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.93 1lmmA2 ARG 27 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1lmmA2 ARG 27 HG2 -0.04 0.03 0.06 -0.04 1.67 1.68 1lmmA2 ARG 27 HG3 -0.05 0.00 0.05 -0.04 1.67 1.64 1lmmA2 ARG 27 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 1lmmA2 ARG 27 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1lmmA2 ARG 28 H 0.01 -0.11 -0.38 -0.55 8.46 7.42 1lmmA2 ARG 28 HA 0.02 0.19 0.84 -0.75 4.34 4.64 1lmmA2 ARG 28 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 1lmmA2 ARG 28 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 1lmmA2 ARG 28 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.61 1lmmA2 ARG 28 HG3 0.02 0.06 0.04 -0.04 1.67 1.76 1lmmA2 ARG 28 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1lmmA2 ARG 28 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 1lmmA2 SER 29 H 0.04 -0.08 0.03 -0.55 8.46 7.90 1lmmA2 SER 29 HA 0.10 0.06 0.43 -0.75 4.49 4.32 1lmmA2 SER 29 HB2 0.10 0.00 0.04 -0.04 3.95 4.05 1lmmA2 SER 29 HB3 0.07 0.00 0.09 -0.04 3.93 4.06 1lmmA2 PHE 30 H 0.24 0.02 0.11 -0.55 8.34 8.16 1lmmA2 PHE 30 HA 0.03 0.18 0.43 -0.75 4.62 4.51 1lmmA2 PHE 30 HB2 0.03 0.02 0.20 -0.04 3.15 3.36 1lmmA2 PHE 30 HB3 0.04 0.03 0.23 -0.04 3.06 3.31 1lmmA2 PHE 30 HD2 0.06 -0.02 0.09 -0.04 7.28 7.36 1lmmA2 PHE 30 HE2 0.08 -0.01 0.02 -0.04 7.38 7.43 1lmmA2 PHE 30 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 1lmmA2 GLU 31 H 0.06 0.01 0.19 -0.55 8.60 8.32 1lmmA2 GLU 31 HA -0.03 0.19 0.92 -0.75 4.29 4.61 1lmmA2 GLU 31 HB2 -0.03 -0.21 0.03 -0.04 2.09 1.84 1lmmA2 GLU 31 HB3 -0.12 0.24 0.02 -0.04 1.99 2.09 1lmmA2 GLU 31 HG2 -0.29 0.03 -0.09 -0.04 2.34 1.95 1lmmA2 GLU 31 HG3 -0.55 -0.07 0.02 -0.04 2.34 1.69 1lmmA2 VAL 32 H 0.02 0.88 0.27 -0.55 8.24 8.86 1lmmA2 VAL 32 HA 0.04 0.28 0.55 -0.75 4.13 4.25 1lmmA2 VAL 32 HB -0.03 -0.03 -0.19 -0.04 2.12 1.82 1lmmA2 VAL 32 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.73 1lmmA2 VAL 32 HG23 0.07 -0.01 -0.62 -0.04 0.95 0.34 1lmmA2 CYS 33 H -0.01 0.37 0.11 -0.55 8.50 8.41 1lmmA2 CYS 33 HA -0.12 0.13 0.58 -0.75 4.58 4.42 1lmmA2 CYS 33 HB2 -0.02 0.06 0.05 -0.04 2.97 3.02 1lmmA2 CYS 33 HB3 -0.06 -0.03 -0.18 -0.04 2.97 2.65 1lmmA2 VAL 34 H -0.35 0.80 0.29 -0.55 8.24 8.43 1lmmA2 VAL 34 HA -0.43 0.14 0.95 -0.75 4.13 4.04 1lmmA2 VAL 34 HB -0.78 0.08 -0.01 -0.04 2.12 1.37 1lmmA2 VAL 34 HG13 -0.56 0.03 -0.18 -0.04 0.97 0.22 1lmmA2 VAL 34 HG23 -1.62 0.05 0.09 -0.04 0.95 -0.57 1lmmA2 PRO 35 HA -0.09 -0.08 0.32 -0.51 4.44 4.09 1lmmA2 PRO 35 HB2 0.01 0.10 -0.14 -0.04 2.28 2.21 1lmmA2 PRO 35 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1lmmA2 PRO 35 HG2 0.09 0.07 -0.01 -0.04 2.03 2.13 1lmmA2 PRO 35 HG3 0.24 0.02 0.04 -0.04 2.03 2.29 1lmmA2 PRO 35 HD2 -0.20 0.14 0.22 -0.04 3.68 3.80 1lmmA2 PRO 35 HD3 0.04 0.07 0.08 -0.04 3.65 3.79 1lmmA2 LYS 36 H -0.07 0.04 0.00 -0.55 8.42 7.84 1lmmA2 LYS 36 HA -0.11 0.10 0.35 -0.75 4.32 3.92 1lmmA2 LYS 36 HB2 -0.03 -0.17 0.16 -0.04 1.87 1.79 1lmmA2 LYS 36 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 1lmmA2 LYS 36 HG2 -0.06 0.04 0.12 -0.04 1.46 1.51 1lmmA2 LYS 36 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 1lmmA2 LYS 36 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1lmmA2 LYS 36 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1lmmA2 LYS 36 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.97 1lmmA2 LYS 36 HE3 -0.01 0.23 0.15 -0.04 2.99 3.32 1lmmA2 THR 37 H -0.02 0.01 -0.03 -0.55 8.28 7.69 1lmmA2 THR 37 HA -0.00 0.16 0.45 -0.75 4.39 4.25 1lmmA2 THR 37 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1lmmA2 THR 37 HG23 0.00 -0.03 0.07 -0.04 1.22 1.22 1lmmA2 PRO 38 HA 0.07 0.04 0.29 -0.51 4.44 4.33 1lmmA2 PRO 38 HB2 0.05 0.02 0.19 -0.04 2.28 2.50 1lmmA2 PRO 38 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1lmmA2 PRO 38 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1lmmA2 PRO 38 HG3 -0.01 0.14 0.12 -0.04 2.03 2.23 1lmmA2 PRO 38 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 1lmmA2 PRO 38 HD3 -0.00 0.35 0.42 -0.04 3.65 4.37 1lmmA2 LYS 39 H 0.06 0.57 0.31 -0.55 8.42 8.81 1lmmA2 LYS 39 HA 0.02 0.05 0.29 -0.75 4.32 3.93 1lmmA2 LYS 39 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1lmmA2 LYS 39 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 1lmmA2 LYS 39 HG2 0.08 -0.14 0.18 -0.04 1.46 1.54 1lmmA2 LYS 39 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1lmmA2 LYS 39 HD2 0.02 -0.03 0.05 -0.04 1.69 1.68 1lmmA2 LYS 39 HD3 0.03 0.24 0.13 -0.04 1.68 2.03 1lmmA2 LYS 39 HE2 0.04 -0.08 0.01 -0.04 2.99 2.92 1lmmA2 LYS 39 HE3 0.12 -0.00 0.04 -0.04 2.99 3.10 1lmmA2 THR 40 H 0.06 0.03 -0.11 -0.55 8.28 7.72 1lmmA2 THR 40 HA 0.01 0.29 0.68 -0.75 4.39 4.62 1lmmA2 THR 40 HB -0.06 0.04 -0.13 -0.04 4.32 4.12 1lmmA2 THR 40 HG23 -0.17 -0.00 -0.00 -0.04 1.22 1.00