============================================================================= 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 -2.299 6.271 -1.604 -99.200 -91.000 TRP6 7 1.020 -2.231 8.413 -2.589 -99.200 -91.000 HIS 14 0.900 7.705 -6.739 3.434 -99.200 -91.000 TRP 24 1.040 0.691 -2.806 -7.307 -99.200 -91.000 TRP6 24 1.020 -0.610 -1.843 -9.020 -99.200 -91.000 PHE 30 1.000 10.956 1.609 2.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA16 GLU 1 HA -0.00 -0.08 0.15 -0.75 4.29 3.60 1lmmA16 GLU 1 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.05 1lmmA16 GLU 1 HB3 -0.00 0.06 -0.10 -0.04 1.99 1.91 1lmmA16 GLU 1 HG2 -0.00 0.01 0.00 -0.04 2.34 2.32 1lmmA16 GLU 1 HG3 -0.00 0.08 0.03 -0.04 2.34 2.40 1lmmA16 ASP 2 H -0.01 0.04 0.05 -0.55 8.40 7.94 1lmmA16 ASP 2 HA -0.01 -0.03 0.40 -0.75 4.63 4.23 1lmmA16 ASP 2 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1lmmA16 ASP 2 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1lmmA16 CYS 3 H -0.02 0.02 0.21 -0.55 8.50 8.16 1lmmA16 CYS 3 HA -0.01 0.06 0.47 -0.75 4.58 4.34 1lmmA16 CYS 3 HB2 -0.02 -0.04 0.19 -0.04 2.97 3.06 1lmmA16 CYS 3 HB3 -0.03 -0.03 0.19 -0.04 2.97 3.07 1lmmA16 ILE 4 H -0.00 0.03 0.19 -0.55 8.25 7.92 1lmmA16 ILE 4 HA 0.00 0.12 0.36 -0.75 4.18 3.91 1lmmA16 ILE 4 HB 0.02 0.04 0.03 -0.04 1.89 1.93 1lmmA16 ILE 4 HG12 0.01 0.12 0.17 -0.04 1.49 1.75 1lmmA16 ILE 4 HG13 0.01 -0.19 -0.05 -0.04 1.21 0.94 1lmmA16 ILE 4 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 1lmmA16 ILE 4 HD13 0.03 0.01 -0.31 -0.04 0.88 0.57 1lmmA16 PRO 5 HA -0.01 0.02 0.36 -0.51 4.44 4.30 1lmmA16 PRO 5 HB2 0.03 -0.01 0.13 -0.04 2.28 2.39 1lmmA16 PRO 5 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1lmmA16 PRO 5 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 1lmmA16 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1lmmA16 PRO 5 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1lmmA16 PRO 5 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1lmmA16 LYS 6 H -0.04 0.13 0.26 -0.55 8.42 8.22 1lmmA16 LYS 6 HA 0.05 -0.06 0.28 -0.75 4.32 3.83 1lmmA16 LYS 6 HB2 -0.15 -0.00 0.14 -0.04 1.87 1.81 1lmmA16 LYS 6 HB3 -0.28 0.04 -0.05 -0.04 1.79 1.46 1lmmA16 LYS 6 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.41 1lmmA16 LYS 6 HG3 -0.08 0.00 0.05 -0.04 1.46 1.39 1lmmA16 LYS 6 HD2 0.10 0.02 0.03 -0.04 1.69 1.81 1lmmA16 LYS 6 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1lmmA16 LYS 6 HE2 -0.11 0.01 0.02 -0.04 2.99 2.87 1lmmA16 LYS 6 HE3 -0.25 -0.00 0.01 -0.04 2.99 2.71 1lmmA16 TRP 7 H 0.35 0.14 0.15 -0.55 7.97 8.06 1lmmA16 TRP 7 HA -0.02 0.11 0.34 -0.75 4.62 4.30 1lmmA16 TRP 7 HB2 -0.02 0.24 -0.10 -0.04 3.23 3.31 1lmmA16 TRP 7 HB3 -0.01 -0.07 0.20 -0.04 3.23 3.31 1lmmA16 TRP 7 HD1 -0.04 0.07 0.10 -0.04 7.22 7.31 1lmmA16 TRP 7 HE1 -0.03 0.01 0.01 -0.04 10.20 10.15 1lmmA16 TRP 7 HE3 -0.01 -0.00 -0.00 -0.04 7.59 7.53 1lmmA16 TRP 7 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1lmmA16 TRP 7 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1lmmA16 TRP 7 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1lmmA16 LYS 8 H 0.14 0.01 0.05 -0.55 8.42 8.06 1lmmA16 LYS 8 HA 0.08 0.17 0.93 -0.75 4.32 4.74 1lmmA16 LYS 8 HB2 0.07 0.38 -0.04 -0.04 1.87 2.24 1lmmA16 LYS 8 HB3 0.06 0.02 -0.09 -0.04 1.79 1.75 1lmmA16 LYS 8 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1lmmA16 LYS 8 HG3 0.05 -0.12 0.08 -0.04 1.46 1.43 1lmmA16 LYS 8 HD2 0.06 -0.09 0.07 -0.04 1.69 1.69 1lmmA16 LYS 8 HD3 0.08 0.21 -0.28 -0.04 1.68 1.65 1lmmA16 LYS 8 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1lmmA16 LYS 8 HE3 0.04 -0.03 0.02 -0.04 2.99 2.97 1lmmA16 GLY 9 H 0.05 0.13 0.14 -0.55 8.43 8.20 1lmmA16 GLY 9 HA2 0.05 0.27 0.50 -0.51 4.01 4.31 1lmmA16 GLY 9 HA3 0.10 -0.03 0.38 -0.51 4.01 3.94 1lmmA16 CYS 10 H 0.20 0.34 0.25 -0.55 8.50 8.75 1lmmA16 CYS 10 HA 0.10 0.11 0.46 -0.75 4.58 4.49 1lmmA16 CYS 10 HB2 0.07 0.10 0.02 -0.04 2.97 3.12 1lmmA16 CYS 10 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.93 1lmmA16 VAL 11 H 0.22 0.03 -0.46 -0.55 8.24 7.47 1lmmA16 VAL 11 HA 0.14 0.05 0.42 -0.75 4.13 3.98 1lmmA16 VAL 11 HB 0.18 -0.03 0.10 -0.04 2.12 2.33 1lmmA16 VAL 11 HG13 0.15 0.02 0.04 -0.04 0.97 1.14 1lmmA16 VAL 11 HG23 0.05 0.01 0.01 -0.04 0.95 0.99 1lmmA16 ASN 12 H 0.15 0.50 0.18 -0.55 8.53 8.82 1lmmA16 ASN 12 HA 0.04 0.05 0.39 -0.75 4.76 4.49 1lmmA16 ASN 12 HB2 0.06 0.24 -0.15 -0.04 2.88 2.98 1lmmA16 ASN 12 HB3 0.07 -0.05 -0.06 -0.04 2.79 2.71 1lmmA16 ASN 12 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 1lmmA16 ASN 12 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 1lmmA16 ARG 13 H 0.02 0.15 0.09 -0.55 8.46 8.18 1lmmA16 ARG 13 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1lmmA16 ARG 13 HB2 0.04 0.27 -0.04 -0.04 1.90 2.13 1lmmA16 ARG 13 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 1lmmA16 ARG 13 HG2 0.02 -0.10 -0.31 -0.04 1.67 1.25 1lmmA16 ARG 13 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 1lmmA16 ARG 13 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1lmmA16 ARG 13 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1lmmA16 HIS 14 H 0.18 -0.11 -0.41 -0.55 8.41 7.52 1lmmA16 HIS 14 HA 0.04 0.05 0.37 -0.75 4.63 4.33 1lmmA16 HIS 14 HB2 0.01 -0.03 -0.28 -0.04 3.26 2.93 1lmmA16 HIS 14 HB3 0.02 0.05 0.17 -0.04 3.20 3.40 1lmmA16 HIS 14 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 1lmmA16 HIS 14 HE1 -0.02 -0.07 -0.10 -0.04 7.75 7.52 1lmmA16 GLY 15 H 0.08 -0.01 0.00 -0.55 8.43 7.96 1lmmA16 GLY 15 HA2 0.03 -0.08 0.28 -0.51 4.01 3.73 1lmmA16 GLY 15 HA3 0.04 0.29 0.98 -0.51 4.01 4.81 1lmmA16 ASP 16 H 0.05 -0.03 0.04 -0.55 8.40 7.91 1lmmA16 ASP 16 HA 0.03 0.25 0.67 -0.75 4.63 4.83 1lmmA16 ASP 16 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 1lmmA16 ASP 16 HB3 0.03 -0.07 0.14 -0.04 2.70 2.77 1lmmA16 CYS 17 H 0.02 0.02 -0.60 -0.55 8.50 7.40 1lmmA16 CYS 17 HA 0.02 -0.03 0.37 -0.75 4.58 4.18 1lmmA16 CYS 17 HB2 -0.01 0.33 -0.13 -0.04 2.97 3.12 1lmmA16 CYS 17 HB3 -0.00 -0.16 -0.13 -0.04 2.97 2.63 1lmmA16 CYS 18 H 0.00 -0.00 0.10 -0.55 8.50 8.05 1lmmA16 CYS 18 HA -0.00 0.16 0.38 -0.75 4.58 4.36 1lmmA16 CYS 18 HB2 -0.01 0.05 0.22 -0.04 2.97 3.19 1lmmA16 CYS 18 HB3 -0.01 -0.21 0.30 -0.04 2.97 3.02 1lmmA16 GLU 19 H -0.02 -0.01 0.10 -0.55 8.60 8.13 1lmmA16 GLU 19 HA -0.01 0.16 0.35 -0.75 4.29 4.03 1lmmA16 GLU 19 HB2 -0.02 -0.19 0.23 -0.04 2.09 2.07 1lmmA16 GLU 19 HB3 -0.02 0.08 0.16 -0.04 1.99 2.17 1lmmA16 GLU 19 HG2 -0.03 0.07 0.07 -0.04 2.34 2.41 1lmmA16 GLU 19 HG3 -0.03 -0.09 0.00 -0.04 2.34 2.18 1lmmA16 GLY 20 H -0.02 0.08 0.10 -0.55 8.43 8.05 1lmmA16 GLY 20 HA2 -0.02 0.23 0.38 -0.51 4.01 4.09 1lmmA16 GLY 20 HA3 -0.02 -0.03 0.39 -0.51 4.01 3.83 1lmmA16 LEU 21 H -0.04 0.33 -1.14 -0.55 8.37 6.97 1lmmA16 LEU 21 HA -0.13 0.02 0.45 -0.75 4.35 3.94 1lmmA16 LEU 21 HB2 -0.04 -0.03 -0.30 -0.04 1.64 1.23 1lmmA16 LEU 21 HB3 -0.08 -0.06 -0.72 -0.04 1.64 0.74 1lmmA16 LEU 21 HG -0.04 -0.15 -0.29 -0.04 1.64 1.13 1lmmA16 LEU 21 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 1lmmA16 LEU 21 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1lmmA16 GLU 22 H -0.26 0.57 0.27 -0.55 8.60 8.63 1lmmA16 GLU 22 HA -0.03 0.21 0.84 -0.75 4.29 4.56 1lmmA16 GLU 22 HB2 0.08 -0.01 -0.03 -0.04 2.09 2.09 1lmmA16 GLU 22 HB3 -0.00 0.05 -0.00 -0.04 1.99 2.00 1lmmA16 GLU 22 HG2 -0.73 0.07 0.07 -0.04 2.34 1.72 1lmmA16 GLU 22 HG3 -0.12 -0.01 -0.07 -0.04 2.34 2.10 1lmmA16 CYS 23 H 0.05 0.19 0.05 -0.55 8.50 8.24 1lmmA16 CYS 23 HA 0.04 0.17 0.41 -0.75 4.58 4.45 1lmmA16 CYS 23 HB2 0.01 0.02 0.04 -0.04 2.97 3.01 1lmmA16 CYS 23 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 1lmmA16 TRP 24 H 0.16 0.62 0.21 -0.55 7.97 8.41 1lmmA16 TRP 24 HA -0.03 0.12 0.81 -0.75 4.62 4.77 1lmmA16 TRP 24 HB2 -0.04 0.06 0.05 -0.04 3.23 3.26 1lmmA16 TRP 24 HB3 -0.04 0.08 -0.05 -0.04 3.23 3.18 1lmmA16 TRP 24 HD1 -0.01 0.03 -0.54 -0.04 7.22 6.65 1lmmA16 TRP 24 HE1 -0.00 -0.02 -0.08 -0.04 10.20 10.05 1lmmA16 TRP 24 HE3 -0.03 -0.00 -0.05 -0.04 7.59 7.46 1lmmA16 TRP 24 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.35 1lmmA16 TRP 24 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 1lmmA16 TRP 24 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1lmmA16 LYS 25 H 0.03 0.11 0.17 -0.55 8.42 8.17 1lmmA16 LYS 25 HA 0.05 0.19 0.81 -0.75 4.32 4.62 1lmmA16 LYS 25 HB2 0.00 0.18 0.09 -0.04 1.87 2.10 1lmmA16 LYS 25 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 1lmmA16 LYS 25 HG2 -0.08 -0.05 0.13 -0.04 1.46 1.41 1lmmA16 LYS 25 HG3 -0.08 -0.03 0.15 -0.04 1.46 1.46 1lmmA16 LYS 25 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.53 1lmmA16 LYS 25 HD3 -0.04 0.10 -0.03 -0.04 1.68 1.67 1lmmA16 LYS 25 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1lmmA16 LYS 25 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.88 1lmmA16 ARG 26 H -0.01 0.51 0.17 -0.55 8.46 8.58 1lmmA16 ARG 26 HA -0.04 0.15 0.81 -0.75 4.34 4.51 1lmmA16 ARG 26 HB2 -0.09 0.02 -0.10 -0.04 1.90 1.69 1lmmA16 ARG 26 HB3 -0.11 -0.18 -0.01 -0.04 1.80 1.46 1lmmA16 ARG 26 HG2 -0.10 0.10 -0.14 -0.04 1.67 1.49 1lmmA16 ARG 26 HG3 -0.23 -0.01 -0.07 -0.04 1.67 1.32 1lmmA16 ARG 26 HD2 -0.13 -0.17 0.09 -0.04 3.22 2.96 1lmmA16 ARG 26 HD3 -0.09 0.09 0.08 -0.04 3.22 3.26 1lmmA16 ARG 27 H -0.08 0.03 0.08 -0.55 8.46 7.94 1lmmA16 ARG 27 HA -0.04 0.13 0.46 -0.75 4.34 4.15 1lmmA16 ARG 27 HB2 -0.05 0.02 0.12 -0.04 1.90 1.95 1lmmA16 ARG 27 HB3 -0.06 -0.18 0.19 -0.04 1.80 1.71 1lmmA16 ARG 27 HG2 -0.03 0.05 -0.16 -0.04 1.67 1.49 1lmmA16 ARG 27 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 1lmmA16 ARG 27 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.15 1lmmA16 ARG 27 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1lmmA16 ARG 28 H -0.07 -0.01 0.04 -0.55 8.46 7.86 1lmmA16 ARG 28 HA -0.05 0.12 0.46 -0.75 4.34 4.11 1lmmA16 ARG 28 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 1lmmA16 ARG 28 HB3 -0.09 -0.13 0.17 -0.04 1.80 1.72 1lmmA16 ARG 28 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.54 1lmmA16 ARG 28 HG3 -0.09 0.03 -0.27 -0.04 1.67 1.30 1lmmA16 ARG 28 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1lmmA16 ARG 28 HD3 -0.03 0.03 0.01 -0.04 3.22 3.18 1lmmA16 SER 29 H -0.14 -0.01 -0.03 -0.55 8.46 7.74 1lmmA16 SER 29 HA -0.48 0.02 0.33 -0.75 4.49 3.61 1lmmA16 SER 29 HB2 -0.33 -0.01 -0.22 -0.04 3.95 3.34 1lmmA16 SER 29 HB3 -0.29 0.02 0.01 -0.04 3.93 3.64 1lmmA16 PHE 30 H -1.39 0.03 0.10 -0.55 8.34 6.53 1lmmA16 PHE 30 HA -0.00 0.21 0.37 -0.75 4.62 4.44 1lmmA16 PHE 30 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 1lmmA16 PHE 30 HB3 0.01 0.07 0.10 -0.04 3.06 3.21 1lmmA16 PHE 30 HD2 0.02 -0.00 0.11 -0.04 7.28 7.37 1lmmA16 PHE 30 HE2 0.03 -0.01 0.06 -0.04 7.38 7.41 1lmmA16 PHE 30 HZ 0.02 0.03 0.04 -0.04 7.32 7.37 1lmmA16 GLU 31 H 0.36 0.03 0.07 -0.55 8.60 8.52 1lmmA16 GLU 31 HA 0.07 0.33 0.77 -0.75 4.29 4.70 1lmmA16 GLU 31 HB2 0.06 -0.01 -0.28 -0.04 2.09 1.82 1lmmA16 GLU 31 HB3 0.07 0.11 -0.27 -0.04 1.99 1.86 1lmmA16 GLU 31 HG2 0.18 -0.04 -0.11 -0.04 2.34 2.32 1lmmA16 GLU 31 HG3 0.17 -0.18 0.06 -0.04 2.34 2.35 1lmmA16 VAL 32 H 0.05 0.93 0.15 -0.55 8.24 8.83 1lmmA16 VAL 32 HA 0.03 0.27 0.80 -0.75 4.13 4.48 1lmmA16 VAL 32 HB -0.06 -0.10 -0.38 -0.04 2.12 1.54 1lmmA16 VAL 32 HG13 -0.13 0.06 -0.14 -0.04 0.97 0.73 1lmmA16 VAL 32 HG23 0.01 0.03 -0.32 -0.04 0.95 0.63 1lmmA16 CYS 33 H 0.05 0.45 0.14 -0.55 8.50 8.59 1lmmA16 CYS 33 HA -0.01 0.14 0.26 -0.75 4.58 4.23 1lmmA16 CYS 33 HB2 0.07 -0.10 0.09 -0.04 2.97 2.98 1lmmA16 CYS 33 HB3 0.02 -0.02 -0.15 -0.04 2.97 2.78 1lmmA16 VAL 34 H -0.14 0.63 0.24 -0.55 8.24 8.43 1lmmA16 VAL 34 HA 0.02 0.11 0.77 -0.75 4.13 4.27 1lmmA16 VAL 34 HB -0.14 0.04 -0.15 -0.04 2.12 1.83 1lmmA16 VAL 34 HG13 -0.85 0.02 0.03 -0.04 0.97 0.13 1lmmA16 VAL 34 HG23 -0.21 0.05 -0.09 -0.04 0.95 0.66 1lmmA16 PRO 35 HA -0.10 -0.10 0.33 -0.51 4.44 4.06 1lmmA16 PRO 35 HB2 -0.06 0.11 -0.04 -0.04 2.28 2.25 1lmmA16 PRO 35 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.96 1lmmA16 PRO 35 HG2 -0.02 0.14 0.07 -0.04 2.03 2.18 1lmmA16 PRO 35 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1lmmA16 PRO 35 HD2 0.09 0.15 0.21 -0.04 3.68 4.09 1lmmA16 PRO 35 HD3 0.04 0.06 0.09 -0.04 3.65 3.80 1lmmA16 LYS 36 H -0.11 0.05 0.01 -0.55 8.42 7.82 1lmmA16 LYS 36 HA -0.20 0.09 0.36 -0.75 4.32 3.82 1lmmA16 LYS 36 HB2 -0.05 -0.15 0.14 -0.04 1.87 1.76 1lmmA16 LYS 36 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 1lmmA16 LYS 36 HG2 -0.09 0.15 0.15 -0.04 1.46 1.63 1lmmA16 LYS 36 HG3 -0.06 -0.19 -0.01 -0.04 1.46 1.17 1lmmA16 LYS 36 HD2 -0.02 -0.07 0.10 -0.04 1.69 1.65 1lmmA16 LYS 36 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 1lmmA16 LYS 36 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 1lmmA16 LYS 36 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 1lmmA16 THR 37 H -0.05 -0.03 -0.07 -0.55 8.28 7.58 1lmmA16 THR 37 HA -0.01 0.14 0.44 -0.75 4.39 4.20 1lmmA16 THR 37 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 1lmmA16 THR 37 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 1lmmA16 PRO 38 HA 0.01 0.22 0.52 -0.51 4.44 4.68 1lmmA16 PRO 38 HB2 0.05 -0.07 0.22 -0.04 2.28 2.44 1lmmA16 PRO 38 HB3 0.05 0.10 0.07 -0.04 2.02 2.20 1lmmA16 PRO 38 HG2 0.04 -0.02 0.11 -0.04 2.03 2.11 1lmmA16 PRO 38 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 1lmmA16 PRO 38 HD2 0.02 0.05 0.04 -0.04 3.68 3.74 1lmmA16 PRO 38 HD3 0.02 0.16 0.24 -0.04 3.65 4.02 1lmmA16 LYS 39 H 0.00 0.37 -0.32 -0.55 8.42 7.91 1lmmA16 LYS 39 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1lmmA16 LYS 39 HB2 -0.01 0.01 0.08 -0.04 1.87 1.92 1lmmA16 LYS 39 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1lmmA16 LYS 39 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1lmmA16 LYS 39 HG3 -0.02 0.04 0.13 -0.04 1.46 1.57 1lmmA16 LYS 39 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1lmmA16 LYS 39 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1lmmA16 LYS 39 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1lmmA16 LYS 39 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1lmmA16 THR 40 H 0.03 0.51 0.30 -0.55 8.28 8.57 1lmmA16 THR 40 HA 0.04 0.04 0.19 -0.75 4.39 3.90 1lmmA16 THR 40 HB 0.01 0.21 -0.04 -0.04 4.32 4.46 1lmmA16 THR 40 HG23 0.02 -0.01 0.03 -0.04 1.22 1.23