============================================================================= 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 -2.815 7.249 -1.033 -99.200 -91.000 TRP6 7 1.020 -1.798 8.867 -2.414 -99.200 -91.000 HIS 14 0.900 7.884 -7.050 2.259 -99.200 -91.000 TRP 24 1.040 0.403 -1.487 -7.239 -99.200 -91.000 TRP6 24 1.020 -0.983 0.125 -8.258 -99.200 -91.000 PHE 30 1.000 10.737 2.061 2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA10 GLU 1 HA -0.00 -0.06 0.17 -0.75 4.29 3.65 1lmmA10 GLU 1 HB2 -0.00 0.04 -0.19 -0.04 2.09 1.89 1lmmA10 GLU 1 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 1lmmA10 GLU 1 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 1lmmA10 GLU 1 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1lmmA10 ASP 2 H -0.00 0.09 0.02 -0.55 8.40 7.97 1lmmA10 ASP 2 HA 0.00 0.06 0.42 -0.75 4.63 4.36 1lmmA10 ASP 2 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 1lmmA10 ASP 2 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1lmmA10 CYS 3 H 0.00 0.38 0.40 -0.55 8.50 8.74 1lmmA10 CYS 3 HA 0.00 0.03 0.44 -0.75 4.58 4.29 1lmmA10 CYS 3 HB2 0.00 -0.00 0.14 -0.04 2.97 3.07 1lmmA10 CYS 3 HB3 0.00 -0.05 0.05 -0.04 2.97 2.93 1lmmA10 ILE 4 H 0.00 0.07 0.17 -0.55 8.25 7.95 1lmmA10 ILE 4 HA 0.01 0.13 0.46 -0.75 4.18 4.03 1lmmA10 ILE 4 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1lmmA10 ILE 4 HG12 0.00 0.22 0.02 -0.04 1.49 1.69 1lmmA10 ILE 4 HG13 0.00 -0.24 0.17 -0.04 1.21 1.10 1lmmA10 ILE 4 HG23 0.00 0.03 0.03 -0.04 0.93 0.95 1lmmA10 ILE 4 HD13 0.00 0.03 -0.19 -0.04 0.88 0.68 1lmmA10 PRO 5 HA 0.05 0.07 0.37 -0.51 4.44 4.42 1lmmA10 PRO 5 HB2 0.09 -0.10 0.00 -0.04 2.28 2.23 1lmmA10 PRO 5 HB3 0.07 0.06 0.06 -0.04 2.02 2.18 1lmmA10 PRO 5 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1lmmA10 PRO 5 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 1lmmA10 PRO 5 HD2 0.03 0.06 0.18 -0.04 3.68 3.92 1lmmA10 PRO 5 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 1lmmA10 LYS 6 H 0.13 0.18 0.11 -0.55 8.42 8.29 1lmmA10 LYS 6 HA 0.02 0.13 0.63 -0.75 4.32 4.35 1lmmA10 LYS 6 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1lmmA10 LYS 6 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 1lmmA10 LYS 6 HG2 0.11 -0.01 0.07 -0.04 1.46 1.60 1lmmA10 LYS 6 HG3 0.40 0.03 -0.05 -0.04 1.46 1.80 1lmmA10 LYS 6 HD2 0.10 0.02 0.06 -0.04 1.69 1.82 1lmmA10 LYS 6 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 1lmmA10 LYS 6 HE2 0.09 -0.01 -0.00 -0.04 2.99 3.03 1lmmA10 LYS 6 HE3 0.31 0.02 0.00 -0.04 2.99 3.28 1lmmA10 TRP 7 H 0.21 0.04 -0.66 -0.55 7.97 7.02 1lmmA10 TRP 7 HA -0.01 0.27 0.61 -0.75 4.62 4.73 1lmmA10 TRP 7 HB2 -0.01 -0.09 -0.08 -0.04 3.23 3.01 1lmmA10 TRP 7 HB3 0.01 -0.01 0.18 -0.04 3.23 3.36 1lmmA10 TRP 7 HD1 -0.03 -0.15 -0.45 -0.04 7.22 6.55 1lmmA10 TRP 7 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.12 1lmmA10 TRP 7 HE3 0.01 -0.03 0.04 -0.04 7.59 7.57 1lmmA10 TRP 7 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1lmmA10 TRP 7 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.08 1lmmA10 TRP 7 HH2 0.02 -0.02 0.00 -0.04 7.19 7.16 1lmmA10 LYS 8 H 0.09 0.18 0.02 -0.55 8.42 8.14 1lmmA10 LYS 8 HA 0.12 0.20 0.96 -0.75 4.32 4.85 1lmmA10 LYS 8 HB2 0.07 0.07 0.07 -0.04 1.87 2.04 1lmmA10 LYS 8 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1lmmA10 LYS 8 HG2 0.11 -0.10 -0.23 -0.04 1.46 1.20 1lmmA10 LYS 8 HG3 0.06 0.03 -0.00 -0.04 1.46 1.51 1lmmA10 LYS 8 HD2 0.09 -0.08 0.10 -0.04 1.69 1.76 1lmmA10 LYS 8 HD3 0.12 0.14 0.03 -0.04 1.68 1.93 1lmmA10 LYS 8 HE2 0.05 0.00 0.00 -0.04 2.99 3.01 1lmmA10 LYS 8 HE3 0.06 -0.00 0.02 -0.04 2.99 3.03 1lmmA10 GLY 9 H 0.12 0.08 0.16 -0.55 8.43 8.25 1lmmA10 GLY 9 HA2 0.20 0.50 0.49 -0.51 4.01 4.68 1lmmA10 GLY 9 HA3 0.26 -0.07 0.41 -0.51 4.01 4.10 1lmmA10 CYS 10 H 0.17 0.09 0.10 -0.55 8.50 8.31 1lmmA10 CYS 10 HA 0.03 0.20 0.81 -0.75 4.58 4.86 1lmmA10 CYS 10 HB2 0.09 0.07 -0.42 -0.04 2.97 2.67 1lmmA10 CYS 10 HB3 0.14 0.09 -0.08 -0.04 2.97 3.08 1lmmA10 VAL 11 H -0.31 0.07 0.02 -0.55 8.24 7.47 1lmmA10 VAL 11 HA -0.33 0.18 0.51 -0.75 4.13 3.73 1lmmA10 VAL 11 HB -1.66 -0.05 0.16 -0.04 2.12 0.52 1lmmA10 VAL 11 HG13 -0.75 -0.00 0.09 -0.04 0.97 0.28 1lmmA10 VAL 11 HG23 -0.39 0.04 0.09 -0.04 0.95 0.64 1lmmA10 ASN 12 H -0.16 0.45 -0.39 -0.55 8.53 7.89 1lmmA10 ASN 12 HA -0.15 0.10 0.29 -0.75 4.76 4.24 1lmmA10 ASN 12 HB2 -0.12 0.29 0.15 -0.04 2.88 3.15 1lmmA10 ASN 12 HB3 -0.08 -0.12 -0.30 -0.04 2.79 2.25 1lmmA10 ASN 12 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.84 1lmmA10 ASN 12 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.62 1lmmA10 ARG 13 H -0.04 -0.04 -0.12 -0.55 8.46 7.70 1lmmA10 ARG 13 HA -0.00 0.25 0.55 -0.75 4.34 4.38 1lmmA10 ARG 13 HB2 0.03 -0.14 0.09 -0.04 1.90 1.84 1lmmA10 ARG 13 HB3 0.01 0.03 -0.08 -0.04 1.80 1.72 1lmmA10 ARG 13 HG2 -0.01 -0.10 -0.08 -0.04 1.67 1.44 1lmmA10 ARG 13 HG3 0.01 0.08 -0.07 -0.04 1.67 1.65 1lmmA10 ARG 13 HD2 -0.00 0.10 -0.08 -0.04 3.22 3.20 1lmmA10 ARG 13 HD3 -0.02 -0.03 -0.24 -0.04 3.22 2.88 1lmmA10 HIS 14 H 0.12 0.11 0.13 -0.55 8.41 8.22 1lmmA10 HIS 14 HA -0.01 -0.00 0.36 -0.75 4.63 4.23 1lmmA10 HIS 14 HB2 -0.02 0.04 -0.51 -0.04 3.26 2.73 1lmmA10 HIS 14 HB3 -0.01 0.07 0.20 -0.04 3.20 3.42 1lmmA10 HIS 14 HD2 -0.01 0.03 -0.03 -0.04 6.97 6.92 1lmmA10 HIS 14 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.62 1lmmA10 GLY 15 H 0.04 -0.01 -0.01 -0.55 8.43 7.90 1lmmA10 GLY 15 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1lmmA10 GLY 15 HA3 -0.00 0.17 0.52 -0.51 4.01 4.18 1lmmA10 ASP 16 H 0.02 -0.16 -0.50 -0.55 8.40 7.22 1lmmA10 ASP 16 HA 0.01 0.28 0.73 -0.75 4.63 4.90 1lmmA10 ASP 16 HB2 0.02 -0.16 0.03 -0.04 2.71 2.56 1lmmA10 ASP 16 HB3 0.01 -0.06 0.15 -0.04 2.70 2.76 1lmmA10 CYS 17 H -0.01 -0.03 -0.53 -0.55 8.50 7.38 1lmmA10 CYS 17 HA -0.01 0.00 0.29 -0.75 4.58 4.11 1lmmA10 CYS 17 HB2 -0.04 0.18 -0.20 -0.04 2.97 2.88 1lmmA10 CYS 17 HB3 -0.04 -0.08 -0.03 -0.04 2.97 2.78 1lmmA10 CYS 18 H -0.01 0.06 0.09 -0.55 8.50 8.09 1lmmA10 CYS 18 HA -0.00 0.13 0.44 -0.75 4.58 4.40 1lmmA10 CYS 18 HB2 -0.00 -0.17 0.23 -0.04 2.97 2.98 1lmmA10 CYS 18 HB3 -0.00 -0.02 0.22 -0.04 2.97 3.12 1lmmA10 GLU 19 H -0.01 -0.01 0.04 -0.55 8.60 8.08 1lmmA10 GLU 19 HA -0.01 0.18 0.41 -0.75 4.29 4.12 1lmmA10 GLU 19 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1lmmA10 GLU 19 HB3 -0.01 -0.15 0.18 -0.04 1.99 1.97 1lmmA10 GLU 19 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 1lmmA10 GLU 19 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1lmmA10 GLY 20 H -0.01 0.10 0.08 -0.55 8.43 8.05 1lmmA10 GLY 20 HA2 -0.01 0.25 0.44 -0.51 4.01 4.17 1lmmA10 GLY 20 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.85 1lmmA10 LEU 21 H -0.04 0.34 -1.16 -0.55 8.37 6.96 1lmmA10 LEU 21 HA -0.10 -0.05 0.43 -0.75 4.35 3.88 1lmmA10 LEU 21 HB2 -0.08 -0.05 -0.20 -0.04 1.64 1.27 1lmmA10 LEU 21 HB3 -0.14 0.05 -0.44 -0.04 1.64 1.07 1lmmA10 LEU 21 HG -0.04 -0.14 -0.28 -0.04 1.64 1.13 1lmmA10 LEU 21 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.76 1lmmA10 LEU 21 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 1lmmA10 GLU 22 H -0.22 0.74 0.30 -0.55 8.60 8.88 1lmmA10 GLU 22 HA -0.05 0.17 0.89 -0.75 4.29 4.54 1lmmA10 GLU 22 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 1lmmA10 GLU 22 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 1lmmA10 GLU 22 HG2 0.48 0.01 -0.12 -0.04 2.34 2.67 1lmmA10 GLU 22 HG3 -0.17 -0.03 -0.53 -0.04 2.34 1.56 1lmmA10 CYS 23 H -0.00 0.18 0.07 -0.55 8.50 8.20 1lmmA10 CYS 23 HA -0.07 0.31 0.66 -0.75 4.58 4.72 1lmmA10 CYS 23 HB2 0.00 -0.04 0.11 -0.04 2.97 3.00 1lmmA10 CYS 23 HB3 0.04 0.02 -0.00 -0.04 2.97 2.98 1lmmA10 TRP 24 H -0.02 0.59 0.19 -0.55 7.97 8.17 1lmmA10 TRP 24 HA -0.03 0.01 0.55 -0.75 4.62 4.39 1lmmA10 TRP 24 HB2 -0.08 0.08 0.09 -0.04 3.23 3.27 1lmmA10 TRP 24 HB3 -0.06 0.07 -0.00 -0.04 3.23 3.20 1lmmA10 TRP 24 HD1 -0.03 -0.05 -0.28 -0.04 7.22 6.81 1lmmA10 TRP 24 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.04 1lmmA10 TRP 24 HE3 -0.11 -0.01 -0.03 -0.04 7.59 7.41 1lmmA10 TRP 24 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.41 1lmmA10 TRP 24 HZ3 -0.07 -0.04 -0.00 -0.04 7.13 6.98 1lmmA10 TRP 24 HH2 -0.03 -0.02 0.02 -0.04 7.19 7.12 1lmmA10 LYS 25 H 0.12 0.08 0.20 -0.55 8.42 8.27 1lmmA10 LYS 25 HA 0.10 0.08 0.78 -0.75 4.32 4.53 1lmmA10 LYS 25 HB2 0.05 0.13 0.13 -0.04 1.87 2.13 1lmmA10 LYS 25 HB3 0.06 -0.04 0.10 -0.04 1.79 1.87 1lmmA10 LYS 25 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1lmmA10 LYS 25 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.39 1lmmA10 LYS 25 HD2 -0.02 -0.03 -0.13 -0.04 1.69 1.47 1lmmA10 LYS 25 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 1lmmA10 LYS 25 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1lmmA10 LYS 25 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 1lmmA10 ARG 26 H 0.04 0.78 0.27 -0.55 8.46 8.99 1lmmA10 ARG 26 HA -0.01 0.06 0.71 -0.75 4.34 4.34 1lmmA10 ARG 26 HB2 0.00 0.01 -0.33 -0.04 1.90 1.54 1lmmA10 ARG 26 HB3 -0.03 -0.19 -0.16 -0.04 1.80 1.38 1lmmA10 ARG 26 HG2 -0.00 0.10 0.06 -0.04 1.67 1.78 1lmmA10 ARG 26 HG3 0.01 0.04 -0.23 -0.04 1.67 1.45 1lmmA10 ARG 26 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 1lmmA10 ARG 26 HD3 -0.02 -0.09 -0.05 -0.04 3.22 3.01 1lmmA10 ARG 27 H -0.02 0.09 0.10 -0.55 8.46 8.06 1lmmA10 ARG 27 HA -0.02 0.09 0.38 -0.75 4.34 4.04 1lmmA10 ARG 27 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 1lmmA10 ARG 27 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.76 1lmmA10 ARG 27 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 1lmmA10 ARG 27 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.64 1lmmA10 ARG 27 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 1lmmA10 ARG 27 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1lmmA10 ARG 28 H -0.04 -0.04 -0.09 -0.55 8.46 7.74 1lmmA10 ARG 28 HA -0.05 0.09 0.46 -0.75 4.34 4.08 1lmmA10 ARG 28 HB2 -0.05 -0.07 0.15 -0.04 1.90 1.88 1lmmA10 ARG 28 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 1lmmA10 ARG 28 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 1lmmA10 ARG 28 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.58 1lmmA10 ARG 28 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1lmmA10 ARG 28 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.16 1lmmA10 SER 29 H -0.10 -0.03 -0.04 -0.55 8.46 7.74 1lmmA10 SER 29 HA -0.46 0.07 0.42 -0.75 4.49 3.76 1lmmA10 SER 29 HB2 -0.27 -0.03 -0.03 -0.04 3.95 3.59 1lmmA10 SER 29 HB3 -0.26 0.01 0.06 -0.04 3.93 3.70 1lmmA10 PHE 30 H -1.41 0.02 0.14 -0.55 8.34 6.54 1lmmA10 PHE 30 HA 0.03 0.20 0.42 -0.75 4.62 4.51 1lmmA10 PHE 30 HB2 0.05 -0.15 0.11 -0.04 3.15 3.12 1lmmA10 PHE 30 HB3 0.04 0.09 0.11 -0.04 3.06 3.25 1lmmA10 PHE 30 HD2 0.02 -0.02 0.16 -0.04 7.28 7.40 1lmmA10 PHE 30 HE2 0.01 0.03 0.09 -0.04 7.38 7.47 1lmmA10 PHE 30 HZ 0.01 0.05 0.07 -0.04 7.32 7.41 1lmmA10 GLU 31 H 0.48 -0.06 0.11 -0.55 8.60 8.59 1lmmA10 GLU 31 HA 0.12 0.24 0.58 -0.75 4.29 4.47 1lmmA10 GLU 31 HB2 0.14 -0.18 -0.18 -0.04 2.09 1.83 1lmmA10 GLU 31 HB3 0.12 0.15 -0.46 -0.04 1.99 1.76 1lmmA10 GLU 31 HG2 0.12 0.22 -0.19 -0.04 2.34 2.45 1lmmA10 GLU 31 HG3 0.20 -0.21 -0.62 -0.04 2.34 1.67 1lmmA10 VAL 32 H 0.09 0.44 -0.03 -0.55 8.24 8.19 1lmmA10 VAL 32 HA 0.04 0.19 0.39 -0.75 4.13 3.99 1lmmA10 VAL 32 HB 0.01 0.00 -0.29 -0.04 2.12 1.80 1lmmA10 VAL 32 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.66 1lmmA10 VAL 32 HG23 -0.12 -0.03 -0.22 -0.04 0.95 0.55 1lmmA10 CYS 33 H -0.03 0.32 0.11 -0.55 8.50 8.35 1lmmA10 CYS 33 HA -0.13 0.05 0.35 -0.75 4.58 4.10 1lmmA10 CYS 33 HB2 -0.04 0.07 0.11 -0.04 2.97 3.07 1lmmA10 CYS 33 HB3 -0.08 -0.03 -0.05 -0.04 2.97 2.77 1lmmA10 VAL 34 H -0.27 0.14 0.14 -0.55 8.24 7.70 1lmmA10 VAL 34 HA -0.32 0.11 0.52 -0.75 4.13 3.69 1lmmA10 VAL 34 HB -0.67 0.19 -0.03 -0.04 2.12 1.57 1lmmA10 VAL 34 HG13 -1.89 -0.06 -0.01 -0.04 0.97 -1.03 1lmmA10 VAL 34 HG23 -0.85 0.03 0.00 -0.04 0.95 0.09 1lmmA10 PRO 35 HA -0.11 -0.10 0.36 -0.51 4.44 4.08 1lmmA10 PRO 35 HB2 -0.06 0.16 -0.19 -0.04 2.28 2.14 1lmmA10 PRO 35 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.96 1lmmA10 PRO 35 HG2 -0.11 0.07 0.02 -0.04 2.03 1.97 1lmmA10 PRO 35 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1lmmA10 PRO 35 HD2 -0.22 0.18 0.25 -0.04 3.68 3.86 1lmmA10 PRO 35 HD3 -0.09 0.07 0.15 -0.04 3.65 3.75 1lmmA10 LYS 36 H -0.07 0.04 0.06 -0.55 8.42 7.90 1lmmA10 LYS 36 HA -0.02 0.09 0.41 -0.75 4.32 4.05 1lmmA10 LYS 36 HB2 -0.01 -0.10 0.18 -0.04 1.87 1.89 1lmmA10 LYS 36 HB3 0.02 0.02 0.06 -0.04 1.79 1.84 1lmmA10 LYS 36 HG2 -0.03 -0.02 0.14 -0.04 1.46 1.50 1lmmA10 LYS 36 HG3 -0.00 0.08 0.11 -0.04 1.46 1.60 1lmmA10 LYS 36 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 1lmmA10 LYS 36 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1lmmA10 LYS 36 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1lmmA10 LYS 36 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1lmmA10 THR 37 H 0.00 0.02 0.01 -0.55 8.28 7.76 1lmmA10 THR 37 HA 0.04 0.11 0.44 -0.75 4.39 4.22 1lmmA10 THR 37 HB 0.01 -0.05 0.11 -0.04 4.32 4.34 1lmmA10 THR 37 HG23 0.02 0.01 -0.20 -0.04 1.22 1.02 1lmmA10 PRO 38 HA 0.03 0.11 0.51 -0.51 4.44 4.57 1lmmA10 PRO 38 HB2 0.08 -0.07 0.14 -0.04 2.28 2.39 1lmmA10 PRO 38 HB3 0.08 0.07 0.06 -0.04 2.02 2.19 1lmmA10 PRO 38 HG2 0.12 -0.06 0.16 -0.04 2.03 2.21 1lmmA10 PRO 38 HG3 0.17 0.21 0.15 -0.04 2.03 2.51 1lmmA10 PRO 38 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 1lmmA10 PRO 38 HD3 0.08 0.30 0.44 -0.04 3.65 4.43 1lmmA10 LYS 39 H 0.06 0.12 0.11 -0.55 8.42 8.16 1lmmA10 LYS 39 HA 0.04 0.01 0.49 -0.75 4.32 4.10 1lmmA10 LYS 39 HB2 0.04 -0.01 0.17 -0.04 1.87 2.03 1lmmA10 LYS 39 HB3 0.03 0.05 -0.03 -0.04 1.79 1.80 1lmmA10 LYS 39 HG2 0.03 0.01 0.02 -0.04 1.46 1.49 1lmmA10 LYS 39 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 1lmmA10 LYS 39 HD2 0.06 -0.03 0.08 -0.04 1.69 1.76 1lmmA10 LYS 39 HD3 0.05 0.01 0.03 -0.04 1.68 1.72 1lmmA10 LYS 39 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 1lmmA10 LYS 39 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.92 1lmmA10 THR 40 H 0.02 0.09 0.11 -0.55 8.28 7.95 1lmmA10 THR 40 HA 0.02 0.19 0.54 -0.75 4.39 4.38 1lmmA10 THR 40 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 1lmmA10 THR 40 HG23 0.02 0.05 -0.27 -0.04 1.22 0.97