============================================================================= 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 -2.943 5.785 -3.006 -99.200 -91.000 TRP6 7 1.020 -2.185 6.866 -4.961 -99.200 -91.000 HIS 14 0.900 9.114 -3.995 3.013 -99.200 -91.000 TRP 24 1.040 0.879 -1.851 -7.423 -99.200 -91.000 TRP6 24 1.020 -0.648 -0.412 -8.503 -99.200 -91.000 PHE 30 1.000 8.706 3.982 1.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA1 GLU 1 HA -0.00 -0.13 0.21 -0.75 4.29 3.62 1lmmA1 GLU 1 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 1lmmA1 GLU 1 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.95 1lmmA1 GLU 1 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.26 1lmmA1 GLU 1 HG3 -0.00 0.09 -0.02 -0.04 2.34 2.37 1lmmA1 ASP 2 H -0.00 0.01 0.09 -0.55 8.40 7.94 1lmmA1 ASP 2 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1lmmA1 ASP 2 HB2 -0.00 -0.05 0.14 -0.04 2.71 2.75 1lmmA1 ASP 2 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 1lmmA1 CYS 3 H -0.01 -0.01 0.14 -0.55 8.50 8.08 1lmmA1 CYS 3 HA -0.01 0.17 0.40 -0.75 4.58 4.38 1lmmA1 CYS 3 HB2 -0.01 -0.04 0.14 -0.04 2.97 3.02 1lmmA1 CYS 3 HB3 -0.01 0.02 0.08 -0.04 2.97 3.01 1lmmA1 ILE 4 H -0.02 0.05 0.14 -0.55 8.25 7.88 1lmmA1 ILE 4 HA -0.02 0.17 0.47 -0.75 4.18 4.05 1lmmA1 ILE 4 HB -0.03 -0.16 0.05 -0.04 1.89 1.71 1lmmA1 ILE 4 HG12 -0.02 -0.18 0.13 -0.04 1.49 1.38 1lmmA1 ILE 4 HG13 -0.03 0.23 -0.11 -0.04 1.21 1.27 1lmmA1 ILE 4 HG23 -0.03 0.04 -0.05 -0.04 0.93 0.84 1lmmA1 ILE 4 HD13 -0.01 0.03 -0.02 -0.04 0.88 0.83 1lmmA1 PRO 5 HA 0.01 -0.02 0.36 -0.51 4.44 4.27 1lmmA1 PRO 5 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 1lmmA1 PRO 5 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1lmmA1 PRO 5 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1lmmA1 PRO 5 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1lmmA1 PRO 5 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1lmmA1 PRO 5 HD3 -0.01 0.33 0.28 -0.04 3.65 4.21 1lmmA1 LYS 6 H 0.04 0.05 0.17 -0.55 8.42 8.13 1lmmA1 LYS 6 HA 0.07 0.13 0.52 -0.75 4.32 4.29 1lmmA1 LYS 6 HB2 0.30 0.03 0.15 -0.04 1.87 2.32 1lmmA1 LYS 6 HB3 0.09 -0.02 0.15 -0.04 1.79 1.97 1lmmA1 LYS 6 HG2 0.05 -0.06 0.07 -0.04 1.46 1.47 1lmmA1 LYS 6 HG3 0.20 0.04 -0.24 -0.04 1.46 1.42 1lmmA1 LYS 6 HD2 0.04 0.02 -0.01 -0.04 1.69 1.71 1lmmA1 LYS 6 HD3 0.06 0.01 0.04 -0.04 1.68 1.74 1lmmA1 LYS 6 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1lmmA1 LYS 6 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1lmmA1 TRP 7 H 0.10 0.55 0.27 -0.55 7.97 8.35 1lmmA1 TRP 7 HA -0.05 0.03 0.23 -0.75 4.62 4.08 1lmmA1 TRP 7 HB2 -0.02 0.16 -0.15 -0.04 3.23 3.17 1lmmA1 TRP 7 HB3 -0.01 -0.05 0.18 -0.04 3.23 3.31 1lmmA1 TRP 7 HD1 -0.06 -0.12 -0.09 -0.04 7.22 6.91 1lmmA1 TRP 7 HE1 -0.05 0.03 0.01 -0.04 10.20 10.15 1lmmA1 TRP 7 HE3 0.03 -0.01 0.01 -0.04 7.59 7.58 1lmmA1 TRP 7 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 1lmmA1 TRP 7 HZ3 0.06 -0.03 -0.01 -0.04 7.13 7.11 1lmmA1 TRP 7 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.19 1lmmA1 LYS 8 H 0.02 0.17 -0.33 -0.55 8.42 7.73 1lmmA1 LYS 8 HA -0.00 0.11 0.86 -0.75 4.32 4.54 1lmmA1 LYS 8 HB2 0.01 0.23 -0.22 -0.04 1.87 1.85 1lmmA1 LYS 8 HB3 -0.05 0.07 -0.05 -0.04 1.79 1.72 1lmmA1 LYS 8 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1lmmA1 LYS 8 HG3 -0.03 -0.13 0.07 -0.04 1.46 1.32 1lmmA1 LYS 8 HD2 0.03 -0.06 0.00 -0.04 1.69 1.62 1lmmA1 LYS 8 HD3 0.06 0.16 -0.33 -0.04 1.68 1.53 1lmmA1 LYS 8 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1lmmA1 LYS 8 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1lmmA1 GLY 9 H -0.22 0.07 0.12 -0.55 8.43 7.85 1lmmA1 GLY 9 HA2 -0.74 0.15 0.34 -0.51 4.01 3.25 1lmmA1 GLY 9 HA3 -0.78 -0.08 0.37 -0.51 4.01 3.01 1lmmA1 CYS 10 H -0.39 0.06 0.30 -0.55 8.50 7.92 1lmmA1 CYS 10 HA -0.13 0.19 0.75 -0.75 4.58 4.64 1lmmA1 CYS 10 HB2 -0.21 0.11 0.02 -0.04 2.97 2.84 1lmmA1 CYS 10 HB3 -0.45 -0.05 -0.02 -0.04 2.97 2.41 1lmmA1 VAL 11 H -0.09 -0.06 -0.06 -0.55 8.24 7.48 1lmmA1 VAL 11 HA 0.23 -0.02 0.30 -0.75 4.13 3.88 1lmmA1 VAL 11 HB 0.02 0.08 -0.06 -0.04 2.12 2.12 1lmmA1 VAL 11 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 1lmmA1 VAL 11 HG23 0.14 -0.00 0.08 -0.04 0.95 1.13 1lmmA1 ASN 12 H 0.05 0.05 0.13 -0.55 8.53 8.22 1lmmA1 ASN 12 HA 0.02 -0.01 0.40 -0.75 4.76 4.41 1lmmA1 ASN 12 HB2 0.01 -0.07 -0.17 -0.04 2.88 2.61 1lmmA1 ASN 12 HB3 0.01 0.33 0.38 -0.04 2.79 3.47 1lmmA1 ASN 12 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1lmmA1 ASN 12 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1lmmA1 ARG 13 H 0.02 0.07 0.09 -0.55 8.46 8.08 1lmmA1 ARG 13 HA 0.03 0.01 0.30 -0.75 4.34 3.93 1lmmA1 ARG 13 HB2 0.03 0.22 0.23 -0.04 1.90 2.33 1lmmA1 ARG 13 HB3 0.02 0.01 0.02 -0.04 1.80 1.82 1lmmA1 ARG 13 HG2 0.01 -0.08 -0.75 -0.04 1.67 0.81 1lmmA1 ARG 13 HG3 0.01 0.05 -0.11 -0.04 1.67 1.57 1lmmA1 ARG 13 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 1lmmA1 ARG 13 HD3 0.01 -0.11 -0.06 -0.04 3.22 3.02 1lmmA1 HIS 14 H 0.15 0.08 -0.96 -0.55 8.41 7.13 1lmmA1 HIS 14 HA -0.00 0.14 0.21 -0.75 4.63 4.22 1lmmA1 HIS 14 HB2 0.01 -0.08 -0.43 -0.04 3.26 2.73 1lmmA1 HIS 14 HB3 0.01 0.07 0.14 -0.04 3.20 3.38 1lmmA1 HIS 14 HD2 0.03 0.05 -0.05 -0.04 6.97 6.96 1lmmA1 HIS 14 HE1 0.12 -0.10 -0.05 -0.04 7.75 7.68 1lmmA1 GLY 15 H -0.03 0.17 0.09 -0.55 8.43 8.12 1lmmA1 GLY 15 HA2 -0.05 -0.08 0.30 -0.51 4.01 3.66 1lmmA1 GLY 15 HA3 -0.01 0.26 0.90 -0.51 4.01 4.65 1lmmA1 ASP 16 H -0.02 0.06 0.04 -0.55 8.40 7.93 1lmmA1 ASP 16 HA -0.01 0.24 0.74 -0.75 4.63 4.84 1lmmA1 ASP 16 HB2 0.00 0.13 0.12 -0.04 2.71 2.92 1lmmA1 ASP 16 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 1lmmA1 CYS 17 H -0.04 -0.05 -0.51 -0.55 8.50 7.35 1lmmA1 CYS 17 HA -0.05 -0.05 0.27 -0.75 4.58 4.00 1lmmA1 CYS 17 HB2 -0.06 0.23 -0.10 -0.04 2.97 3.00 1lmmA1 CYS 17 HB3 -0.08 -0.15 -0.13 -0.04 2.97 2.57 1lmmA1 CYS 18 H -0.04 0.02 0.12 -0.55 8.50 8.05 1lmmA1 CYS 18 HA -0.02 0.18 0.57 -0.75 4.58 4.55 1lmmA1 CYS 18 HB2 -0.02 -0.27 0.27 -0.04 2.97 2.91 1lmmA1 CYS 18 HB3 -0.02 -0.03 0.27 -0.04 2.97 3.14 1lmmA1 GLU 19 H -0.03 0.02 0.10 -0.55 8.60 8.14 1lmmA1 GLU 19 HA -0.02 0.15 0.37 -0.75 4.29 4.03 1lmmA1 GLU 19 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 1lmmA1 GLU 19 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.10 1lmmA1 GLU 19 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 1lmmA1 GLU 19 HG3 -0.02 -0.01 0.11 -0.04 2.34 2.38 1lmmA1 GLY 20 H -0.03 0.09 0.09 -0.55 8.43 8.04 1lmmA1 GLY 20 HA2 -0.03 0.25 0.44 -0.51 4.01 4.16 1lmmA1 GLY 20 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.81 1lmmA1 LEU 21 H -0.07 0.13 -1.18 -0.55 8.37 6.70 1lmmA1 LEU 21 HA -0.15 0.05 0.36 -0.75 4.35 3.86 1lmmA1 LEU 21 HB2 -0.13 -0.03 -0.36 -0.04 1.64 1.08 1lmmA1 LEU 21 HB3 -0.16 -0.03 -0.73 -0.04 1.64 0.68 1lmmA1 LEU 21 HG -0.06 -0.15 -0.22 -0.04 1.64 1.17 1lmmA1 LEU 21 HD13 -0.06 0.06 -0.19 -0.04 0.93 0.71 1lmmA1 LEU 21 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 1lmmA1 GLU 22 H -0.32 0.51 0.21 -0.55 8.60 8.46 1lmmA1 GLU 22 HA -0.13 0.19 0.85 -0.75 4.29 4.46 1lmmA1 GLU 22 HB2 -0.06 0.02 -0.08 -0.04 2.09 1.93 1lmmA1 GLU 22 HB3 -0.06 0.06 0.01 -0.04 1.99 1.95 1lmmA1 GLU 22 HG2 -0.27 0.05 0.15 -0.04 2.34 2.22 1lmmA1 GLU 22 HG3 -0.86 -0.03 0.11 -0.04 2.34 1.52 1lmmA1 CYS 23 H -0.09 0.21 0.06 -0.55 8.50 8.13 1lmmA1 CYS 23 HA -0.19 0.13 0.17 -0.75 4.58 3.94 1lmmA1 CYS 23 HB2 -0.09 0.03 0.03 -0.04 2.97 2.90 1lmmA1 CYS 23 HB3 -0.08 0.01 -0.09 -0.04 2.97 2.77 1lmmA1 TRP 24 H -0.08 0.64 0.18 -0.55 7.97 8.17 1lmmA1 TRP 24 HA -0.08 0.13 0.74 -0.75 4.62 4.66 1lmmA1 TRP 24 HB2 -0.18 0.05 0.17 -0.04 3.23 3.23 1lmmA1 TRP 24 HB3 -0.11 0.05 -0.06 -0.04 3.23 3.07 1lmmA1 TRP 24 HD1 -0.08 0.05 -0.30 -0.04 7.22 6.85 1lmmA1 TRP 24 HE1 -0.06 -0.02 -0.07 -0.04 10.20 10.01 1lmmA1 TRP 24 HE3 -0.25 -0.02 -0.01 -0.04 7.59 7.26 1lmmA1 TRP 24 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1lmmA1 TRP 24 HZ3 -0.17 -0.02 -0.01 -0.04 7.13 6.88 1lmmA1 TRP 24 HH2 -0.06 -0.00 -0.01 -0.04 7.19 7.07 1lmmA1 LYS 25 H 0.11 0.19 0.13 -0.55 8.42 8.29 1lmmA1 LYS 25 HA 0.08 0.02 0.52 -0.75 4.32 4.19 1lmmA1 LYS 25 HB2 0.04 0.19 -0.12 -0.04 1.87 1.94 1lmmA1 LYS 25 HB3 0.03 -0.09 -0.06 -0.04 1.79 1.63 1lmmA1 LYS 25 HG2 0.01 -0.03 0.15 -0.04 1.46 1.55 1lmmA1 LYS 25 HG3 0.01 0.04 -0.01 -0.04 1.46 1.47 1lmmA1 LYS 25 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1lmmA1 LYS 25 HD3 0.05 -0.01 0.12 -0.04 1.68 1.79 1lmmA1 LYS 25 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1lmmA1 LYS 25 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1lmmA1 ARG 26 H 0.09 0.47 0.04 -0.55 8.46 8.51 1lmmA1 ARG 26 HA 0.02 0.10 0.39 -0.75 4.34 4.10 1lmmA1 ARG 26 HB2 0.10 0.17 0.07 -0.04 1.90 2.19 1lmmA1 ARG 26 HB3 0.04 -0.23 0.09 -0.04 1.80 1.65 1lmmA1 ARG 26 HG2 0.05 -0.02 0.06 -0.04 1.67 1.72 1lmmA1 ARG 26 HG3 0.03 -0.08 0.13 -0.04 1.67 1.71 1lmmA1 ARG 26 HD2 0.07 0.07 -0.09 -0.04 3.22 3.22 1lmmA1 ARG 26 HD3 0.08 0.00 -0.02 -0.04 3.22 3.24 1lmmA1 ARG 27 H 0.01 0.04 0.12 -0.55 8.46 8.08 1lmmA1 ARG 27 HA -0.01 0.15 0.46 -0.75 4.34 4.18 1lmmA1 ARG 27 HB2 -0.00 -0.07 0.19 -0.04 1.90 1.97 1lmmA1 ARG 27 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.77 1lmmA1 ARG 27 HG2 -0.02 0.06 0.05 -0.04 1.67 1.72 1lmmA1 ARG 27 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1lmmA1 ARG 27 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1lmmA1 ARG 27 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1lmmA1 ARG 28 H -0.01 -0.17 0.04 -0.55 8.46 7.78 1lmmA1 ARG 28 HA -0.01 0.27 0.87 -0.75 4.34 4.73 1lmmA1 ARG 28 HB2 -0.02 -0.09 0.03 -0.04 1.90 1.77 1lmmA1 ARG 28 HB3 -0.03 -0.00 -0.07 -0.04 1.80 1.65 1lmmA1 ARG 28 HG2 -0.01 0.12 -0.08 -0.04 1.67 1.65 1lmmA1 ARG 28 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.54 1lmmA1 ARG 28 HD2 -0.01 0.04 0.08 -0.04 3.22 3.29 1lmmA1 ARG 28 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1lmmA1 SER 29 H -0.04 -0.15 0.11 -0.55 8.46 7.83 1lmmA1 SER 29 HA -0.21 0.06 0.36 -0.75 4.49 3.95 1lmmA1 SER 29 HB2 -0.48 -0.03 0.16 -0.04 3.95 3.55 1lmmA1 SER 29 HB3 -0.11 -0.04 0.16 -0.04 3.93 3.89 1lmmA1 PHE 30 H -0.70 0.02 0.13 -0.55 8.34 7.23 1lmmA1 PHE 30 HA 0.05 0.17 0.38 -0.75 4.62 4.47 1lmmA1 PHE 30 HB2 0.04 -0.18 0.26 -0.04 3.15 3.23 1lmmA1 PHE 30 HB3 0.12 0.05 0.16 -0.04 3.06 3.34 1lmmA1 PHE 30 HD2 0.05 0.02 -0.12 -0.04 7.28 7.19 1lmmA1 PHE 30 HE2 0.04 0.04 -0.01 -0.04 7.38 7.41 1lmmA1 PHE 30 HZ 0.04 0.05 0.02 -0.04 7.32 7.39 1lmmA1 GLU 31 H 0.08 0.02 0.14 -0.55 8.60 8.29 1lmmA1 GLU 31 HA 0.09 0.38 0.88 -0.75 4.29 4.89 1lmmA1 GLU 31 HB2 -0.06 -0.06 -0.53 -0.04 2.09 1.40 1lmmA1 GLU 31 HB3 0.03 0.04 -0.81 -0.04 1.99 1.21 1lmmA1 GLU 31 HG2 -0.07 -0.02 -0.11 -0.04 2.34 2.10 1lmmA1 GLU 31 HG3 -0.29 -0.12 -0.05 -0.04 2.34 1.85 1lmmA1 VAL 32 H -0.01 0.62 0.11 -0.55 8.24 8.41 1lmmA1 VAL 32 HA -0.16 0.43 0.74 -0.75 4.13 4.38 1lmmA1 VAL 32 HB -0.13 -0.04 -0.31 -0.04 2.12 1.60 1lmmA1 VAL 32 HG13 -0.06 0.05 -0.69 -0.04 0.97 0.23 1lmmA1 VAL 32 HG23 -0.08 -0.01 -0.02 -0.04 0.95 0.80 1lmmA1 CYS 33 H -0.15 0.44 0.05 -0.55 8.50 8.30 1lmmA1 CYS 33 HA -0.24 0.05 0.03 -0.75 4.58 3.67 1lmmA1 CYS 33 HB2 -0.10 0.09 0.06 -0.04 2.97 2.98 1lmmA1 CYS 33 HB3 -0.14 -0.04 -0.21 -0.04 2.97 2.54 1lmmA1 VAL 34 H -0.48 0.65 0.18 -0.55 8.24 8.05 1lmmA1 VAL 34 HA -0.40 0.12 0.99 -0.75 4.13 4.09 1lmmA1 VAL 34 HB -0.84 0.07 0.02 -0.04 2.12 1.32 1lmmA1 VAL 34 HG13 -0.95 0.01 -0.12 -0.04 0.97 -0.14 1lmmA1 VAL 34 HG23 -1.90 -0.04 0.19 -0.04 0.95 -0.83 1lmmA1 PRO 35 HA -0.11 -0.13 0.33 -0.51 4.44 4.02 1lmmA1 PRO 35 HB2 -0.02 0.27 -0.09 -0.04 2.28 2.39 1lmmA1 PRO 35 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 1lmmA1 PRO 35 HG2 0.06 0.09 0.06 -0.04 2.03 2.20 1lmmA1 PRO 35 HG3 0.06 0.02 0.07 -0.04 2.03 2.15 1lmmA1 PRO 35 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 1lmmA1 PRO 35 HD3 -0.03 0.09 0.08 -0.04 3.65 3.74 1lmmA1 LYS 36 H -0.09 0.02 0.04 -0.55 8.42 7.84 1lmmA1 LYS 36 HA -0.08 0.08 0.37 -0.75 4.32 3.94 1lmmA1 LYS 36 HB2 -0.01 0.02 0.04 -0.04 1.87 1.87 1lmmA1 LYS 36 HB3 -0.04 0.08 0.12 -0.04 1.79 1.91 1lmmA1 LYS 36 HG2 -0.04 -0.08 0.11 -0.04 1.46 1.42 1lmmA1 LYS 36 HG3 -0.02 0.01 0.07 -0.04 1.46 1.49 1lmmA1 LYS 36 HD2 -0.05 0.25 0.03 -0.04 1.69 1.88 1lmmA1 LYS 36 HD3 -0.05 -0.26 -0.22 -0.04 1.68 1.11 1lmmA1 LYS 36 HE2 -0.02 0.00 0.05 -0.04 2.99 2.99 1lmmA1 LYS 36 HE3 -0.02 0.07 0.11 -0.04 2.99 3.11 1lmmA1 THR 37 H -0.02 -0.02 0.00 -0.55 8.28 7.70 1lmmA1 THR 37 HA 0.01 0.10 0.42 -0.75 4.39 4.17 1lmmA1 THR 37 HB 0.00 0.01 -0.15 -0.04 4.32 4.14 1lmmA1 THR 37 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.08 1lmmA1 PRO 38 HA 0.04 0.19 0.57 -0.51 4.44 4.72 1lmmA1 PRO 38 HB2 0.04 -0.04 0.15 -0.04 2.28 2.38 1lmmA1 PRO 38 HB3 0.06 0.11 0.07 -0.04 2.02 2.22 1lmmA1 PRO 38 HG2 0.03 -0.11 0.15 -0.04 2.03 2.07 1lmmA1 PRO 38 HG3 0.05 0.10 0.10 -0.04 2.03 2.24 1lmmA1 PRO 38 HD2 0.02 0.11 0.05 -0.04 3.68 3.81 1lmmA1 PRO 38 HD3 0.03 0.17 0.23 -0.04 3.65 4.03 1lmmA1 LYS 39 H 0.02 0.09 0.09 -0.55 8.42 8.06 1lmmA1 LYS 39 HA 0.01 0.12 0.48 -0.75 4.32 4.17 1lmmA1 LYS 39 HB2 0.01 -0.08 0.20 -0.04 1.87 1.97 1lmmA1 LYS 39 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1lmmA1 LYS 39 HG2 0.01 -0.02 0.06 -0.04 1.46 1.48 1lmmA1 LYS 39 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1lmmA1 LYS 39 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1lmmA1 LYS 39 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 1lmmA1 LYS 39 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1lmmA1 LYS 39 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1lmmA1 THR 40 H 0.01 0.08 -0.01 -0.55 8.28 7.81 1lmmA1 THR 40 HA 0.00 0.26 0.53 -0.75 4.39 4.43 1lmmA1 THR 40 HB 0.01 -0.01 0.07 -0.04 4.32 4.34 1lmmA1 THR 40 HG23 0.00 0.01 0.02 -0.04 1.22 1.21