============================================================================= 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 -3.552 6.405 -0.399 -99.200 -91.000 TRP6 7 1.020 -4.574 8.476 0.080 -99.200 -91.000 HIS 14 0.900 7.148 -6.927 3.541 -99.200 -91.000 TRP 24 1.040 0.860 -2.175 -7.271 -99.200 -91.000 TRP6 24 1.020 -0.601 -0.870 -8.581 -99.200 -91.000 PHE 30 1.000 10.191 2.067 2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA7 GLU 1 HA -0.02 -0.07 0.13 -0.75 4.29 3.58 1lmmA7 GLU 1 HB2 -0.02 0.07 -0.05 -0.04 2.09 2.06 1lmmA7 GLU 1 HB3 -0.02 -0.12 0.11 -0.04 1.99 1.92 1lmmA7 GLU 1 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 1lmmA7 GLU 1 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1lmmA7 ASP 2 H -0.02 0.03 0.07 -0.55 8.40 7.94 1lmmA7 ASP 2 HA -0.03 -0.03 0.43 -0.75 4.63 4.24 1lmmA7 ASP 2 HB2 -0.04 0.02 0.04 -0.04 2.71 2.68 1lmmA7 ASP 2 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.70 1lmmA7 CYS 3 H -0.04 -0.00 0.16 -0.55 8.50 8.07 1lmmA7 CYS 3 HA -0.03 0.15 0.35 -0.75 4.58 4.30 1lmmA7 CYS 3 HB2 -0.05 -0.03 0.14 -0.04 2.97 2.99 1lmmA7 CYS 3 HB3 -0.05 -0.08 0.17 -0.04 2.97 2.97 1lmmA7 ILE 4 H -0.04 0.00 0.13 -0.55 8.25 7.80 1lmmA7 ILE 4 HA -0.04 0.19 0.44 -0.75 4.18 4.02 1lmmA7 ILE 4 HB -0.02 0.07 0.01 -0.04 1.89 1.91 1lmmA7 ILE 4 HG12 -0.03 -0.20 0.05 -0.04 1.49 1.27 1lmmA7 ILE 4 HG13 -0.05 -0.09 0.06 -0.04 1.21 1.10 1lmmA7 ILE 4 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.88 1lmmA7 ILE 4 HD13 -0.04 0.05 -0.43 -0.04 0.88 0.42 1lmmA7 PRO 5 HA -0.15 0.02 0.38 -0.51 4.44 4.18 1lmmA7 PRO 5 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 1lmmA7 PRO 5 HB3 -0.09 0.05 0.06 -0.04 2.02 2.00 1lmmA7 PRO 5 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 1lmmA7 PRO 5 HG3 -0.05 0.08 0.07 -0.04 2.03 2.10 1lmmA7 PRO 5 HD2 -0.02 0.04 0.15 -0.04 3.68 3.80 1lmmA7 PRO 5 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 1lmmA7 LYS 6 H -0.34 0.11 0.17 -0.55 8.42 7.80 1lmmA7 LYS 6 HA -0.18 0.01 0.43 -0.75 4.32 3.82 1lmmA7 LYS 6 HB2 -0.90 0.00 0.12 -0.04 1.87 1.05 1lmmA7 LYS 6 HB3 -1.04 0.05 0.00 -0.04 1.79 0.75 1lmmA7 LYS 6 HG2 -0.16 -0.05 -0.01 -0.04 1.46 1.20 1lmmA7 LYS 6 HG3 -0.25 0.05 0.04 -0.04 1.46 1.27 1lmmA7 LYS 6 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1lmmA7 LYS 6 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 1lmmA7 LYS 6 HE2 -0.47 0.02 0.00 -0.04 2.99 2.50 1lmmA7 LYS 6 HE3 -0.08 0.01 0.01 -0.04 2.99 2.89 1lmmA7 TRP 7 H 0.16 0.22 0.16 -0.55 7.97 7.96 1lmmA7 TRP 7 HA -0.00 0.11 0.34 -0.75 4.62 4.32 1lmmA7 TRP 7 HB2 0.00 0.15 0.21 -0.04 3.23 3.54 1lmmA7 TRP 7 HB3 0.00 -0.04 0.16 -0.04 3.23 3.31 1lmmA7 TRP 7 HD1 -0.03 0.12 0.05 -0.04 7.22 7.31 1lmmA7 TRP 7 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.13 1lmmA7 TRP 7 HE3 -0.00 0.01 -0.03 -0.04 7.59 7.53 1lmmA7 TRP 7 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1lmmA7 TRP 7 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 1lmmA7 TRP 7 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1lmmA7 LYS 8 H 0.09 0.07 -0.14 -0.55 8.42 7.88 1lmmA7 LYS 8 HA 0.11 0.19 0.87 -0.75 4.32 4.74 1lmmA7 LYS 8 HB2 0.02 0.30 -0.14 -0.04 1.87 2.01 1lmmA7 LYS 8 HB3 0.05 0.05 -0.02 -0.04 1.79 1.83 1lmmA7 LYS 8 HG2 0.03 0.00 0.00 -0.04 1.46 1.45 1lmmA7 LYS 8 HG3 0.07 -0.13 0.11 -0.04 1.46 1.46 1lmmA7 LYS 8 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.69 1lmmA7 LYS 8 HD3 0.06 0.10 -0.39 -0.04 1.68 1.42 1lmmA7 LYS 8 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1lmmA7 LYS 8 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1lmmA7 GLY 9 H 0.14 0.13 0.16 -0.55 8.43 8.32 1lmmA7 GLY 9 HA2 0.24 0.36 0.69 -0.51 4.01 4.79 1lmmA7 GLY 9 HA3 0.32 -0.00 0.41 -0.51 4.01 4.22 1lmmA7 CYS 10 H 0.22 0.37 0.24 -0.55 8.50 8.78 1lmmA7 CYS 10 HA 0.11 0.16 0.68 -0.75 4.58 4.77 1lmmA7 CYS 10 HB2 0.18 0.10 0.04 -0.04 2.97 3.24 1lmmA7 CYS 10 HB3 0.14 -0.20 0.21 -0.04 2.97 3.07 1lmmA7 VAL 11 H 0.07 0.06 -0.34 -0.55 8.24 7.48 1lmmA7 VAL 11 HA -0.14 0.11 0.41 -0.75 4.13 3.76 1lmmA7 VAL 11 HB -0.35 -0.04 0.11 -0.04 2.12 1.80 1lmmA7 VAL 11 HG13 -0.07 0.00 0.05 -0.04 0.97 0.91 1lmmA7 VAL 11 HG23 -0.21 0.03 0.04 -0.04 0.95 0.77 1lmmA7 ASN 12 H -0.02 0.57 0.09 -0.55 8.53 8.63 1lmmA7 ASN 12 HA -0.05 0.09 0.39 -0.75 4.76 4.43 1lmmA7 ASN 12 HB2 -0.01 0.23 -0.13 -0.04 2.88 2.92 1lmmA7 ASN 12 HB3 0.01 -0.12 -0.16 -0.04 2.79 2.48 1lmmA7 ASN 12 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 1lmmA7 ASN 12 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1lmmA7 ARG 13 H 0.04 0.04 0.05 -0.55 8.46 8.05 1lmmA7 ARG 13 HA 0.02 0.28 0.79 -0.75 4.34 4.68 1lmmA7 ARG 13 HB2 0.04 -0.17 -0.08 -0.04 1.90 1.65 1lmmA7 ARG 13 HB3 0.02 0.13 -0.08 -0.04 1.80 1.83 1lmmA7 ARG 13 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.52 1lmmA7 ARG 13 HG3 0.01 0.07 -0.13 -0.04 1.67 1.57 1lmmA7 ARG 13 HD2 0.01 0.11 -0.20 -0.04 3.22 3.09 1lmmA7 ARG 13 HD3 0.00 -0.02 -0.23 -0.04 3.22 2.92 1lmmA7 HIS 14 H 0.16 0.10 0.20 -0.55 8.41 8.32 1lmmA7 HIS 14 HA 0.01 -0.05 0.43 -0.75 4.63 4.27 1lmmA7 HIS 14 HB2 -0.00 0.03 -0.42 -0.04 3.26 2.83 1lmmA7 HIS 14 HB3 0.00 0.07 0.19 -0.04 3.20 3.43 1lmmA7 HIS 14 HD2 -0.00 0.03 -0.03 -0.04 6.97 6.93 1lmmA7 HIS 14 HE1 -0.02 -0.06 -0.12 -0.04 7.75 7.51 1lmmA7 GLY 15 H 0.02 0.02 0.06 -0.55 8.43 7.99 1lmmA7 GLY 15 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1lmmA7 GLY 15 HA3 -0.00 0.20 0.52 -0.51 4.01 4.21 1lmmA7 ASP 16 H 0.04 -0.06 -0.94 -0.55 8.40 6.88 1lmmA7 ASP 16 HA 0.01 0.26 0.71 -0.75 4.63 4.85 1lmmA7 ASP 16 HB2 0.03 0.10 -0.04 -0.04 2.71 2.76 1lmmA7 ASP 16 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1lmmA7 CYS 17 H 0.00 -0.06 -0.65 -0.55 8.50 7.25 1lmmA7 CYS 17 HA -0.01 -0.03 0.23 -0.75 4.58 4.02 1lmmA7 CYS 17 HB2 -0.02 0.01 -0.12 -0.04 2.97 2.80 1lmmA7 CYS 17 HB3 -0.03 0.08 -0.18 -0.04 2.97 2.80 1lmmA7 CYS 18 H -0.03 -0.03 0.08 -0.55 8.50 7.97 1lmmA7 CYS 18 HA -0.02 0.18 0.48 -0.75 4.58 4.46 1lmmA7 CYS 18 HB2 -0.04 -0.21 0.24 -0.04 2.97 2.93 1lmmA7 CYS 18 HB3 -0.04 -0.08 0.25 -0.04 2.97 3.06 1lmmA7 GLU 19 H -0.04 -0.01 0.08 -0.55 8.60 8.09 1lmmA7 GLU 19 HA -0.02 0.18 0.39 -0.75 4.29 4.08 1lmmA7 GLU 19 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.07 1lmmA7 GLU 19 HB3 -0.03 -0.15 0.18 -0.04 1.99 1.95 1lmmA7 GLU 19 HG2 -0.03 0.03 0.04 -0.04 2.34 2.35 1lmmA7 GLU 19 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 1lmmA7 GLY 20 H -0.02 0.10 0.09 -0.55 8.43 8.05 1lmmA7 GLY 20 HA2 -0.02 0.25 0.41 -0.51 4.01 4.14 1lmmA7 GLY 20 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.87 1lmmA7 LEU 21 H -0.04 0.45 -1.06 -0.55 8.37 7.17 1lmmA7 LEU 21 HA -0.11 0.06 0.40 -0.75 4.35 3.94 1lmmA7 LEU 21 HB2 -0.06 -0.03 -0.21 -0.04 1.64 1.30 1lmmA7 LEU 21 HB3 -0.09 -0.04 -0.30 -0.04 1.64 1.17 1lmmA7 LEU 21 HG -0.05 -0.13 -0.27 -0.04 1.64 1.14 1lmmA7 LEU 21 HD13 -0.04 0.09 -0.17 -0.04 0.93 0.77 1lmmA7 LEU 21 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 1lmmA7 GLU 22 H -0.24 0.65 0.26 -0.55 8.60 8.72 1lmmA7 GLU 22 HA -0.06 0.14 0.91 -0.75 4.29 4.53 1lmmA7 GLU 22 HB2 -0.07 0.05 -0.10 -0.04 2.09 1.93 1lmmA7 GLU 22 HB3 -0.02 0.04 0.02 -0.04 1.99 2.00 1lmmA7 GLU 22 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.23 1lmmA7 GLU 22 HG3 -0.16 -0.01 -0.04 -0.04 2.34 2.08 1lmmA7 CYS 23 H -0.01 0.15 0.09 -0.55 8.50 8.19 1lmmA7 CYS 23 HA 0.02 0.06 0.29 -0.75 4.58 4.19 1lmmA7 CYS 23 HB2 0.02 0.04 0.09 -0.04 2.97 3.08 1lmmA7 CYS 23 HB3 0.07 0.02 -0.19 -0.04 2.97 2.83 1lmmA7 TRP 24 H 0.20 0.65 0.19 -0.55 7.97 8.47 1lmmA7 TRP 24 HA 0.02 0.15 0.95 -0.75 4.62 4.99 1lmmA7 TRP 24 HB2 0.03 0.09 0.12 -0.04 3.23 3.42 1lmmA7 TRP 24 HB3 0.01 0.07 -0.03 -0.04 3.23 3.24 1lmmA7 TRP 24 HD1 0.01 0.24 -0.26 -0.04 7.22 7.17 1lmmA7 TRP 24 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.06 1lmmA7 TRP 24 HE3 0.00 -0.02 -0.04 -0.04 7.59 7.49 1lmmA7 TRP 24 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1lmmA7 TRP 24 HZ3 -0.00 -0.03 -0.03 -0.04 7.13 7.03 1lmmA7 TRP 24 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1lmmA7 LYS 25 H 0.12 0.14 0.16 -0.55 8.42 8.29 1lmmA7 LYS 25 HA 0.12 0.14 0.91 -0.75 4.32 4.74 1lmmA7 LYS 25 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1lmmA7 LYS 25 HB3 0.05 0.22 0.15 -0.04 1.79 2.17 1lmmA7 LYS 25 HG2 0.09 0.04 -0.03 -0.04 1.46 1.52 1lmmA7 LYS 25 HG3 0.10 -0.16 -0.12 -0.04 1.46 1.25 1lmmA7 LYS 25 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 1lmmA7 LYS 25 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1lmmA7 LYS 25 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 1lmmA7 LYS 25 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1lmmA7 ARG 26 H 0.05 0.52 0.05 -0.55 8.46 8.52 1lmmA7 ARG 26 HA 0.01 0.19 0.83 -0.75 4.34 4.61 1lmmA7 ARG 26 HB2 0.02 -0.01 -0.17 -0.04 1.90 1.70 1lmmA7 ARG 26 HB3 -0.02 -0.07 -0.10 -0.04 1.80 1.56 1lmmA7 ARG 26 HG2 -0.02 -0.14 0.08 -0.04 1.67 1.55 1lmmA7 ARG 26 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 1lmmA7 ARG 26 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1lmmA7 ARG 26 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1lmmA7 ARG 27 H -0.02 0.03 0.08 -0.55 8.46 8.00 1lmmA7 ARG 27 HA -0.01 0.14 0.48 -0.75 4.34 4.20 1lmmA7 ARG 27 HB2 -0.02 -0.03 0.19 -0.04 1.90 2.00 1lmmA7 ARG 27 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 1lmmA7 ARG 27 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1lmmA7 ARG 27 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1lmmA7 ARG 27 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1lmmA7 ARG 27 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1lmmA7 ARG 28 H -0.03 -0.03 0.09 -0.55 8.46 7.94 1lmmA7 ARG 28 HA -0.01 0.16 0.58 -0.75 4.34 4.31 1lmmA7 ARG 28 HB2 -0.03 -0.04 0.14 -0.04 1.90 1.93 1lmmA7 ARG 28 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 1lmmA7 ARG 28 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 1lmmA7 ARG 28 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.62 1lmmA7 ARG 28 HD2 -0.03 0.03 -0.21 -0.04 3.22 2.97 1lmmA7 ARG 28 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1lmmA7 SER 29 H -0.09 -0.07 -0.01 -0.55 8.46 7.75 1lmmA7 SER 29 HA -0.39 0.06 0.31 -0.75 4.49 3.72 1lmmA7 SER 29 HB2 -0.19 0.01 -0.22 -0.04 3.95 3.51 1lmmA7 SER 29 HB3 -0.45 -0.01 0.03 -0.04 3.93 3.47 1lmmA7 PHE 30 H -1.36 0.03 0.09 -0.55 8.34 6.56 1lmmA7 PHE 30 HA 0.04 0.23 0.48 -0.75 4.62 4.62 1lmmA7 PHE 30 HB2 0.07 -0.05 0.14 -0.04 3.15 3.28 1lmmA7 PHE 30 HB3 0.05 0.08 0.10 -0.04 3.06 3.25 1lmmA7 PHE 30 HD2 0.05 0.02 0.12 -0.04 7.28 7.44 1lmmA7 PHE 30 HE2 0.04 0.00 0.07 -0.04 7.38 7.44 1lmmA7 PHE 30 HZ 0.03 0.04 0.05 -0.04 7.32 7.39 1lmmA7 GLU 31 H 0.46 0.10 0.12 -0.55 8.60 8.73 1lmmA7 GLU 31 HA 0.14 0.27 0.64 -0.75 4.29 4.59 1lmmA7 GLU 31 HB2 0.17 0.02 -0.59 -0.04 2.09 1.64 1lmmA7 GLU 31 HB3 0.16 0.12 -0.43 -0.04 1.99 1.80 1lmmA7 GLU 31 HG2 0.25 -0.16 -0.01 -0.04 2.34 2.37 1lmmA7 GLU 31 HG3 0.14 -0.07 -0.28 -0.04 2.34 2.09 1lmmA7 VAL 32 H 0.16 0.84 0.27 -0.55 8.24 8.97 1lmmA7 VAL 32 HA 0.14 0.27 0.95 -0.75 4.13 4.74 1lmmA7 VAL 32 HB 0.15 0.03 -0.14 -0.04 2.12 2.11 1lmmA7 VAL 32 HG13 0.09 0.03 -0.43 -0.04 0.97 0.62 1lmmA7 VAL 32 HG23 0.12 0.00 -0.03 -0.04 0.95 0.99 1lmmA7 CYS 33 H 0.09 0.42 0.17 -0.55 8.50 8.63 1lmmA7 CYS 33 HA -0.03 0.08 0.27 -0.75 4.58 4.15 1lmmA7 CYS 33 HB2 0.03 0.08 0.05 -0.04 2.97 3.08 1lmmA7 CYS 33 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.75 1lmmA7 VAL 34 H -0.21 0.28 0.14 -0.55 8.24 7.91 1lmmA7 VAL 34 HA -0.03 0.10 0.75 -0.75 4.13 4.19 1lmmA7 VAL 34 HB -0.49 0.10 -0.03 -0.04 2.12 1.66 1lmmA7 VAL 34 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 1lmmA7 VAL 34 HG23 -1.36 -0.01 0.07 -0.04 0.95 -0.39 1lmmA7 PRO 35 HA -0.08 -0.11 0.33 -0.51 4.44 4.07 1lmmA7 PRO 35 HB2 -0.02 0.15 -0.08 -0.04 2.28 2.28 1lmmA7 PRO 35 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1lmmA7 PRO 35 HG2 -0.00 0.13 0.05 -0.04 2.03 2.16 1lmmA7 PRO 35 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 1lmmA7 PRO 35 HD2 0.05 0.15 0.22 -0.04 3.68 4.05 1lmmA7 PRO 35 HD3 0.05 0.06 0.11 -0.04 3.65 3.82 1lmmA7 LYS 36 H -0.08 0.02 0.02 -0.55 8.42 7.83 1lmmA7 LYS 36 HA -0.10 0.12 0.43 -0.75 4.32 4.01 1lmmA7 LYS 36 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1lmmA7 LYS 36 HB3 -0.06 0.37 0.16 -0.04 1.79 2.22 1lmmA7 LYS 36 HG2 -0.03 -0.21 0.07 -0.04 1.46 1.25 1lmmA7 LYS 36 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.34 1lmmA7 LYS 36 HD2 -0.01 0.04 0.04 -0.04 1.69 1.71 1lmmA7 LYS 36 HD3 -0.02 -0.00 0.12 -0.04 1.68 1.73 1lmmA7 LYS 36 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1lmmA7 LYS 36 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1lmmA7 THR 37 H -0.03 -0.09 -0.08 -0.55 8.28 7.53 1lmmA7 THR 37 HA -0.00 0.03 0.33 -0.75 4.39 4.00 1lmmA7 THR 37 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 1lmmA7 THR 37 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.15 1lmmA7 PRO 38 HA 0.03 0.09 0.34 -0.51 4.44 4.38 1lmmA7 PRO 38 HB2 0.03 0.06 0.14 -0.04 2.28 2.46 1lmmA7 PRO 38 HB3 0.04 -0.03 0.19 -0.04 2.02 2.18 1lmmA7 PRO 38 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 1lmmA7 PRO 38 HG3 0.04 0.11 0.15 -0.04 2.03 2.29 1lmmA7 PRO 38 HD2 0.01 0.04 0.12 -0.04 3.68 3.81 1lmmA7 PRO 38 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1lmmA7 LYS 39 H 0.03 0.05 0.13 -0.55 8.42 8.07 1lmmA7 LYS 39 HA 0.02 0.06 0.39 -0.75 4.32 4.03 1lmmA7 LYS 39 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1lmmA7 LYS 39 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 1lmmA7 LYS 39 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 1lmmA7 LYS 39 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1lmmA7 LYS 39 HD2 0.03 -0.01 0.11 -0.04 1.69 1.78 1lmmA7 LYS 39 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1lmmA7 LYS 39 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 1lmmA7 LYS 39 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1lmmA7 THR 40 H 0.01 0.14 0.07 -0.55 8.28 7.96 1lmmA7 THR 40 HA 0.01 0.27 0.70 -0.75 4.39 4.61 1lmmA7 THR 40 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1lmmA7 THR 40 HG23 0.01 0.00 0.01 -0.04 1.22 1.20