============================================================================= 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 -3.177 6.084 0.166 -99.200 -91.000 TRP6 7 1.020 -3.869 8.064 1.243 -99.200 -91.000 HIS 14 0.900 7.440 -8.061 -0.071 -99.200 -91.000 TRP 24 1.040 0.741 -2.040 -7.285 -99.200 -91.000 TRP6 24 1.020 -0.293 -0.820 -9.016 -99.200 -91.000 PHE 30 1.000 11.408 -0.558 0.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA4 GLU 1 HA -0.01 -0.11 0.19 -0.75 4.29 3.60 1lmmA4 GLU 1 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 1lmmA4 GLU 1 HB3 -0.01 0.02 -0.11 -0.04 1.99 1.85 1lmmA4 GLU 1 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1lmmA4 GLU 1 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 1lmmA4 ASP 2 H -0.02 0.05 0.06 -0.55 8.40 7.94 1lmmA4 ASP 2 HA -0.03 -0.04 0.42 -0.75 4.63 4.24 1lmmA4 ASP 2 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.75 1lmmA4 ASP 2 HB3 -0.03 0.13 -0.01 -0.04 2.70 2.75 1lmmA4 CYS 3 H -0.04 0.02 0.21 -0.55 8.50 8.14 1lmmA4 CYS 3 HA -0.03 0.11 0.38 -0.75 4.58 4.28 1lmmA4 CYS 3 HB2 -0.05 -0.04 0.16 -0.04 2.97 2.99 1lmmA4 CYS 3 HB3 -0.06 0.04 0.05 -0.04 2.97 2.96 1lmmA4 ILE 4 H -0.05 0.07 0.14 -0.55 8.25 7.86 1lmmA4 ILE 4 HA -0.05 0.15 0.45 -0.75 4.18 3.98 1lmmA4 ILE 4 HB -0.04 0.05 0.02 -0.04 1.89 1.88 1lmmA4 ILE 4 HG12 -0.03 0.17 0.08 -0.04 1.49 1.67 1lmmA4 ILE 4 HG13 -0.06 -0.16 0.13 -0.04 1.21 1.07 1lmmA4 ILE 4 HG23 -0.02 0.10 0.03 -0.04 0.93 0.99 1lmmA4 ILE 4 HD13 -0.06 0.06 -0.24 -0.04 0.88 0.60 1lmmA4 PRO 5 HA -0.19 0.01 0.40 -0.51 4.44 4.15 1lmmA4 PRO 5 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.18 1lmmA4 PRO 5 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 1lmmA4 PRO 5 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1lmmA4 PRO 5 HG3 -0.06 0.06 0.08 -0.04 2.03 2.07 1lmmA4 PRO 5 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 1lmmA4 PRO 5 HD3 -0.05 0.19 0.22 -0.04 3.65 3.98 1lmmA4 LYS 6 H -0.44 0.08 0.16 -0.55 8.42 7.67 1lmmA4 LYS 6 HA -0.34 -0.02 0.37 -0.75 4.32 3.58 1lmmA4 LYS 6 HB2 -0.90 -0.01 0.15 -0.04 1.87 1.07 1lmmA4 LYS 6 HB3 -2.12 0.07 -0.05 -0.04 1.79 -0.35 1lmmA4 LYS 6 HG2 -0.27 -0.05 0.03 -0.04 1.46 1.13 1lmmA4 LYS 6 HG3 -0.31 0.00 0.04 -0.04 1.46 1.16 1lmmA4 LYS 6 HD2 -0.09 0.06 0.02 -0.04 1.69 1.63 1lmmA4 LYS 6 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1lmmA4 LYS 6 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.89 1lmmA4 LYS 6 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1lmmA4 TRP 7 H -0.06 0.18 0.16 -0.55 7.97 7.71 1lmmA4 TRP 7 HA -0.03 0.20 0.36 -0.75 4.62 4.39 1lmmA4 TRP 7 HB2 -0.01 0.09 0.22 -0.04 3.23 3.50 1lmmA4 TRP 7 HB3 -0.01 -0.03 0.13 -0.04 3.23 3.27 1lmmA4 TRP 7 HD1 -0.06 0.15 0.05 -0.04 7.22 7.32 1lmmA4 TRP 7 HE1 -0.05 0.02 -0.01 -0.04 10.20 10.11 1lmmA4 TRP 7 HE3 -0.01 0.02 -0.04 -0.04 7.59 7.53 1lmmA4 TRP 7 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1lmmA4 TRP 7 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 1lmmA4 TRP 7 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1lmmA4 LYS 8 H 0.03 0.03 -0.03 -0.55 8.42 7.90 1lmmA4 LYS 8 HA 0.09 0.15 0.82 -0.75 4.32 4.62 1lmmA4 LYS 8 HB2 -0.01 0.12 -0.04 -0.04 1.87 1.90 1lmmA4 LYS 8 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1lmmA4 LYS 8 HG2 0.05 -0.22 0.08 -0.04 1.46 1.33 1lmmA4 LYS 8 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1lmmA4 LYS 8 HD2 0.01 -0.05 -0.15 -0.04 1.69 1.46 1lmmA4 LYS 8 HD3 0.05 0.20 -0.37 -0.04 1.68 1.52 1lmmA4 LYS 8 HE2 0.04 -0.03 -0.17 -0.04 2.99 2.78 1lmmA4 LYS 8 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1lmmA4 GLY 9 H 0.09 0.11 0.13 -0.55 8.43 8.21 1lmmA4 GLY 9 HA2 0.13 0.43 0.21 -0.51 4.01 4.27 1lmmA4 GLY 9 HA3 0.14 -0.03 0.32 -0.51 4.01 3.93 1lmmA4 CYS 10 H 0.14 0.08 0.05 -0.55 8.50 8.22 1lmmA4 CYS 10 HA 0.05 0.24 0.73 -0.75 4.58 4.85 1lmmA4 CYS 10 HB2 -0.03 0.00 -0.15 -0.04 2.97 2.75 1lmmA4 CYS 10 HB3 -0.01 0.02 -0.04 -0.04 2.97 2.89 1lmmA4 VAL 11 H 0.20 0.00 -0.05 -0.55 8.24 7.84 1lmmA4 VAL 11 HA 0.18 0.01 0.38 -0.75 4.13 3.95 1lmmA4 VAL 11 HB 0.12 0.05 0.18 -0.04 2.12 2.43 1lmmA4 VAL 11 HG13 0.09 0.02 0.00 -0.04 0.97 1.04 1lmmA4 VAL 11 HG23 0.35 -0.00 0.08 -0.04 0.95 1.34 1lmmA4 ASN 12 H 0.14 0.17 0.35 -0.55 8.53 8.64 1lmmA4 ASN 12 HA 0.05 0.05 0.35 -0.75 4.76 4.45 1lmmA4 ASN 12 HB2 0.06 0.11 -0.58 -0.04 2.88 2.42 1lmmA4 ASN 12 HB3 0.05 -0.04 0.04 -0.04 2.79 2.79 1lmmA4 ASN 12 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.93 1lmmA4 ASN 12 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.70 1lmmA4 ARG 13 H 0.05 0.13 0.11 -0.55 8.46 8.19 1lmmA4 ARG 13 HA 0.04 0.02 0.30 -0.75 4.34 3.94 1lmmA4 ARG 13 HB2 0.04 0.29 -0.09 -0.04 1.90 2.10 1lmmA4 ARG 13 HB3 0.04 0.04 0.12 -0.04 1.80 1.96 1lmmA4 ARG 13 HG2 0.03 -0.10 -0.30 -0.04 1.67 1.26 1lmmA4 ARG 13 HG3 0.02 0.05 -0.09 -0.04 1.67 1.61 1lmmA4 ARG 13 HD2 0.02 0.00 0.05 -0.04 3.22 3.26 1lmmA4 ARG 13 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1lmmA4 HIS 14 H 0.18 -0.18 -0.43 -0.55 8.41 7.43 1lmmA4 HIS 14 HA 0.02 -0.02 0.33 -0.75 4.63 4.22 1lmmA4 HIS 14 HB2 0.02 -0.05 -0.34 -0.04 3.26 2.85 1lmmA4 HIS 14 HB3 0.02 0.08 0.19 -0.04 3.20 3.45 1lmmA4 HIS 14 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 1lmmA4 HIS 14 HE1 -0.04 -0.05 -0.07 -0.04 7.75 7.54 1lmmA4 GLY 15 H 0.05 0.02 0.05 -0.55 8.43 8.00 1lmmA4 GLY 15 HA2 0.01 -0.11 0.35 -0.51 4.01 3.75 1lmmA4 GLY 15 HA3 0.02 0.28 0.96 -0.51 4.01 4.76 1lmmA4 ASP 16 H 0.03 -0.04 0.08 -0.55 8.40 7.93 1lmmA4 ASP 16 HA 0.01 0.29 0.86 -0.75 4.63 5.04 1lmmA4 ASP 16 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1lmmA4 ASP 16 HB3 0.02 -0.07 0.13 -0.04 2.70 2.73 1lmmA4 CYS 17 H -0.00 -0.02 -0.25 -0.55 8.50 7.68 1lmmA4 CYS 17 HA -0.02 0.02 0.32 -0.75 4.58 4.14 1lmmA4 CYS 17 HB2 -0.03 0.22 -0.19 -0.04 2.97 2.93 1lmmA4 CYS 17 HB3 -0.04 -0.14 -0.07 -0.04 2.97 2.68 1lmmA4 CYS 18 H -0.05 0.03 0.06 -0.55 8.50 7.99 1lmmA4 CYS 18 HA -0.03 0.10 0.43 -0.75 4.58 4.32 1lmmA4 CYS 18 HB2 -0.06 0.00 0.20 -0.04 2.97 3.07 1lmmA4 CYS 18 HB3 -0.06 -0.11 0.21 -0.04 2.97 2.96 1lmmA4 GLU 19 H -0.04 -0.01 0.05 -0.55 8.60 8.05 1lmmA4 GLU 19 HA -0.02 0.18 0.40 -0.75 4.29 4.09 1lmmA4 GLU 19 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 1lmmA4 GLU 19 HB3 -0.02 -0.08 0.20 -0.04 1.99 2.04 1lmmA4 GLU 19 HG2 -0.03 -0.02 0.07 -0.04 2.34 2.31 1lmmA4 GLU 19 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1lmmA4 GLY 20 H -0.02 0.08 0.08 -0.55 8.43 8.03 1lmmA4 GLY 20 HA2 -0.01 0.26 0.44 -0.51 4.01 4.19 1lmmA4 GLY 20 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1lmmA4 LEU 21 H -0.03 0.21 -1.16 -0.55 8.37 6.83 1lmmA4 LEU 21 HA -0.06 0.02 0.44 -0.75 4.35 4.00 1lmmA4 LEU 21 HB2 -0.05 -0.05 -0.25 -0.04 1.64 1.24 1lmmA4 LEU 21 HB3 -0.08 0.07 -0.51 -0.04 1.64 1.07 1lmmA4 LEU 21 HG -0.05 -0.14 -0.24 -0.04 1.64 1.17 1lmmA4 LEU 21 HD13 -0.06 0.05 -0.20 -0.04 0.93 0.68 1lmmA4 LEU 21 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.61 1lmmA4 GLU 22 H -0.12 0.68 0.26 -0.55 8.60 8.87 1lmmA4 GLU 22 HA 0.01 0.15 0.94 -0.75 4.29 4.63 1lmmA4 GLU 22 HB2 0.21 0.03 -0.07 -0.04 2.09 2.22 1lmmA4 GLU 22 HB3 0.08 0.05 -0.02 -0.04 1.99 2.06 1lmmA4 GLU 22 HG2 -0.19 0.07 0.12 -0.04 2.34 2.29 1lmmA4 GLU 22 HG3 0.31 -0.01 -0.04 -0.04 2.34 2.56 1lmmA4 CYS 23 H 0.02 0.14 0.09 -0.55 8.50 8.21 1lmmA4 CYS 23 HA 0.02 0.23 0.41 -0.75 4.58 4.49 1lmmA4 CYS 23 HB2 0.00 -0.05 -0.27 -0.04 2.97 2.61 1lmmA4 CYS 23 HB3 -0.01 -0.03 -0.03 -0.04 2.97 2.86 1lmmA4 TRP 24 H 0.17 0.91 0.35 -0.55 7.97 8.85 1lmmA4 TRP 24 HA -0.06 0.14 0.91 -0.75 4.62 4.85 1lmmA4 TRP 24 HB2 -0.01 0.05 0.10 -0.04 3.23 3.33 1lmmA4 TRP 24 HB3 -0.03 0.04 -0.07 -0.04 3.23 3.14 1lmmA4 TRP 24 HD1 -0.04 0.07 -0.76 -0.04 7.22 6.45 1lmmA4 TRP 24 HE1 -0.02 -0.02 -0.11 -0.04 10.20 10.01 1lmmA4 TRP 24 HE3 -0.01 -0.02 -0.05 -0.04 7.59 7.46 1lmmA4 TRP 24 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.36 1lmmA4 TRP 24 HZ3 -0.01 -0.04 -0.03 -0.04 7.13 7.02 1lmmA4 TRP 24 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.09 1lmmA4 LYS 25 H -0.01 0.17 0.13 -0.55 8.42 8.16 1lmmA4 LYS 25 HA -0.05 0.04 0.62 -0.75 4.32 4.18 1lmmA4 LYS 25 HB2 -0.15 -0.08 -0.01 -0.04 1.87 1.59 1lmmA4 LYS 25 HB3 -0.09 -0.02 0.11 -0.04 1.79 1.75 1lmmA4 LYS 25 HG2 -0.08 -0.07 -0.07 -0.04 1.46 1.20 1lmmA4 LYS 25 HG3 -0.05 0.07 -0.41 -0.04 1.46 1.02 1lmmA4 LYS 25 HD2 -0.07 0.17 -0.03 -0.04 1.69 1.72 1lmmA4 LYS 25 HD3 -0.32 -0.22 -0.08 -0.04 1.68 1.03 1lmmA4 LYS 25 HE2 0.02 0.33 0.02 -0.04 2.99 3.32 1lmmA4 LYS 25 HE3 0.03 -0.11 -0.03 -0.04 2.99 2.84 1lmmA4 ARG 26 H 0.01 0.47 0.08 -0.55 8.46 8.48 1lmmA4 ARG 26 HA 0.02 0.11 0.83 -0.75 4.34 4.55 1lmmA4 ARG 26 HB2 0.07 0.18 0.00 -0.04 1.90 2.11 1lmmA4 ARG 26 HB3 0.05 -0.10 -0.04 -0.04 1.80 1.67 1lmmA4 ARG 26 HG2 0.04 -0.12 0.05 -0.04 1.67 1.60 1lmmA4 ARG 26 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1lmmA4 ARG 26 HD2 0.07 0.06 -0.10 -0.04 3.22 3.21 1lmmA4 ARG 26 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 1lmmA4 ARG 27 H 0.02 0.03 0.11 -0.55 8.46 8.07 1lmmA4 ARG 27 HA 0.02 0.12 0.45 -0.75 4.34 4.18 1lmmA4 ARG 27 HB2 0.01 -0.01 0.18 -0.04 1.90 2.04 1lmmA4 ARG 27 HB3 0.02 -0.09 0.15 -0.04 1.80 1.84 1lmmA4 ARG 27 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1lmmA4 ARG 27 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1lmmA4 ARG 27 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1lmmA4 ARG 27 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1lmmA4 ARG 28 H 0.03 -0.01 0.08 -0.55 8.46 8.01 1lmmA4 ARG 28 HA 0.04 0.11 0.48 -0.75 4.34 4.22 1lmmA4 ARG 28 HB2 0.03 -0.00 0.12 -0.04 1.90 2.00 1lmmA4 ARG 28 HB3 0.03 -0.11 0.18 -0.04 1.80 1.86 1lmmA4 ARG 28 HG2 0.03 0.04 -0.06 -0.04 1.67 1.64 1lmmA4 ARG 28 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1lmmA4 ARG 28 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1lmmA4 ARG 28 HD3 0.04 0.03 -0.23 -0.04 3.22 3.02 1lmmA4 SER 29 H 0.06 -0.04 0.01 -0.55 8.46 7.94 1lmmA4 SER 29 HA 0.10 0.03 0.44 -0.75 4.49 4.31 1lmmA4 SER 29 HB2 0.10 0.09 -0.07 -0.04 3.95 4.03 1lmmA4 SER 29 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 1lmmA4 PHE 30 H 0.24 0.02 0.11 -0.55 8.34 8.16 1lmmA4 PHE 30 HA 0.04 0.18 0.34 -0.75 4.62 4.43 1lmmA4 PHE 30 HB2 0.04 0.02 0.20 -0.04 3.15 3.37 1lmmA4 PHE 30 HB3 0.05 0.02 0.23 -0.04 3.06 3.32 1lmmA4 PHE 30 HD2 0.05 0.03 0.08 -0.04 7.28 7.39 1lmmA4 PHE 30 HE2 0.05 -0.00 0.03 -0.04 7.38 7.41 1lmmA4 PHE 30 HZ 0.05 0.01 0.01 -0.04 7.32 7.36 1lmmA4 GLU 31 H -0.21 -0.03 0.15 -0.55 8.60 7.96 1lmmA4 GLU 31 HA -0.02 0.38 0.79 -0.75 4.29 4.69 1lmmA4 GLU 31 HB2 -0.08 -0.26 -0.05 -0.04 2.09 1.66 1lmmA4 GLU 31 HB3 -0.07 0.05 -0.31 -0.04 1.99 1.62 1lmmA4 GLU 31 HG2 -0.35 0.06 -0.11 -0.04 2.34 1.90 1lmmA4 GLU 31 HG3 -0.85 -0.08 0.03 -0.04 2.34 1.40 1lmmA4 VAL 32 H 0.08 0.42 0.12 -0.55 8.24 8.30 1lmmA4 VAL 32 HA 0.09 0.21 0.14 -0.75 4.13 3.82 1lmmA4 VAL 32 HB 0.12 0.04 -0.21 -0.04 2.12 2.03 1lmmA4 VAL 32 HG13 0.13 -0.01 -0.29 -0.04 0.97 0.76 1lmmA4 VAL 32 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 1lmmA4 CYS 33 H 0.06 0.65 0.13 -0.55 8.50 8.79 1lmmA4 CYS 33 HA -0.02 0.02 0.25 -0.75 4.58 4.07 1lmmA4 CYS 33 HB2 -0.01 -0.13 0.16 -0.04 2.97 2.95 1lmmA4 CYS 33 HB3 -0.04 -0.05 -0.13 -0.04 2.97 2.71 1lmmA4 VAL 34 H -0.15 0.34 0.05 -0.55 8.24 7.93 1lmmA4 VAL 34 HA -0.05 0.10 0.79 -0.75 4.13 4.22 1lmmA4 VAL 34 HB -0.33 -0.00 -0.13 -0.04 2.12 1.61 1lmmA4 VAL 34 HG13 -1.20 -0.04 0.08 -0.04 0.97 -0.24 1lmmA4 VAL 34 HG23 -0.44 0.05 -0.03 -0.04 0.95 0.49 1lmmA4 PRO 35 HA -0.07 -0.11 0.37 -0.51 4.44 4.11 1lmmA4 PRO 35 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.18 1lmmA4 PRO 35 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 1lmmA4 PRO 35 HG2 -0.07 0.24 0.06 -0.04 2.03 2.21 1lmmA4 PRO 35 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1lmmA4 PRO 35 HD2 -0.03 0.15 0.24 -0.04 3.68 3.99 1lmmA4 PRO 35 HD3 0.01 0.05 0.13 -0.04 3.65 3.79 1lmmA4 LYS 36 H -0.06 0.03 0.07 -0.55 8.42 7.90 1lmmA4 LYS 36 HA -0.05 0.10 0.36 -0.75 4.32 3.98 1lmmA4 LYS 36 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1lmmA4 LYS 36 HB3 -0.02 0.12 0.08 -0.04 1.79 1.94 1lmmA4 LYS 36 HG2 -0.01 0.07 -0.19 -0.04 1.46 1.29 1lmmA4 LYS 36 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 1lmmA4 LYS 36 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1lmmA4 LYS 36 HD3 -0.03 -0.08 0.03 -0.04 1.68 1.56 1lmmA4 LYS 36 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1lmmA4 LYS 36 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1lmmA4 THR 37 H -0.04 -0.11 -0.32 -0.55 8.28 7.26 1lmmA4 THR 37 HA -0.01 0.05 0.38 -0.75 4.39 4.06 1lmmA4 THR 37 HB -0.01 -0.08 0.03 -0.04 4.32 4.22 1lmmA4 THR 37 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1lmmA4 PRO 38 HA -0.01 0.16 0.45 -0.51 4.44 4.53 1lmmA4 PRO 38 HB2 0.02 -0.08 0.14 -0.04 2.28 2.31 1lmmA4 PRO 38 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1lmmA4 PRO 38 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 1lmmA4 PRO 38 HG3 0.03 0.10 0.10 -0.04 2.03 2.23 1lmmA4 PRO 38 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1lmmA4 PRO 38 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 1lmmA4 LYS 39 H 0.00 0.08 0.07 -0.55 8.42 8.02 1lmmA4 LYS 39 HA -0.00 0.02 0.44 -0.75 4.32 4.03 1lmmA4 LYS 39 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1lmmA4 LYS 39 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1lmmA4 LYS 39 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 1lmmA4 LYS 39 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1lmmA4 LYS 39 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1lmmA4 LYS 39 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1lmmA4 LYS 39 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1lmmA4 LYS 39 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1lmmA4 THR 40 H -0.01 0.10 0.09 -0.55 8.28 7.91 1lmmA4 THR 40 HA 0.01 0.14 0.41 -0.75 4.39 4.20 1lmmA4 THR 40 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 1lmmA4 THR 40 HG23 0.06 -0.02 0.02 -0.04 1.22 1.23