============================================================================= 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 -2.675 7.238 -0.178 -99.200 -91.000 TRP6 7 1.020 -3.340 9.484 0.100 -99.200 -91.000 HIS 14 0.900 8.056 -7.597 1.524 -99.200 -91.000 TRP 24 1.040 0.580 -2.628 -7.028 -99.200 -91.000 TRP6 24 1.020 -0.983 -1.527 -8.404 -99.200 -91.000 PHE 30 1.000 10.241 1.216 2.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA17 GLU 1 HA -0.01 -0.06 0.14 -0.75 4.29 3.61 1lmmA17 GLU 1 HB2 -0.01 0.02 -0.10 -0.04 2.09 1.96 1lmmA17 GLU 1 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1lmmA17 GLU 1 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.31 1lmmA17 GLU 1 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1lmmA17 ASP 2 H -0.01 0.06 0.04 -0.55 8.40 7.94 1lmmA17 ASP 2 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 1lmmA17 ASP 2 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.79 1lmmA17 ASP 2 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 1lmmA17 CYS 3 H -0.02 0.14 0.33 -0.55 8.50 8.39 1lmmA17 CYS 3 HA -0.01 0.08 0.38 -0.75 4.58 4.27 1lmmA17 CYS 3 HB2 -0.02 -0.07 0.20 -0.04 2.97 3.03 1lmmA17 CYS 3 HB3 -0.01 0.08 0.14 -0.04 2.97 3.13 1lmmA17 ILE 4 H -0.01 0.16 0.12 -0.55 8.25 7.97 1lmmA17 ILE 4 HA -0.01 0.08 0.37 -0.75 4.18 3.87 1lmmA17 ILE 4 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1lmmA17 ILE 4 HG12 -0.00 0.39 0.04 -0.04 1.49 1.88 1lmmA17 ILE 4 HG13 -0.02 -0.18 0.13 -0.04 1.21 1.10 1lmmA17 ILE 4 HG23 0.01 0.03 0.05 -0.04 0.93 0.97 1lmmA17 ILE 4 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 1lmmA17 PRO 5 HA -0.07 0.05 0.51 -0.51 4.44 4.42 1lmmA17 PRO 5 HB2 -0.05 0.15 -0.03 -0.04 2.28 2.31 1lmmA17 PRO 5 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1lmmA17 PRO 5 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1lmmA17 PRO 5 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1lmmA17 PRO 5 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1lmmA17 PRO 5 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1lmmA17 LYS 6 H -0.17 0.06 0.12 -0.55 8.42 7.89 1lmmA17 LYS 6 HA -0.06 0.05 0.35 -0.75 4.32 3.90 1lmmA17 LYS 6 HB2 -0.34 -0.02 0.14 -0.04 1.87 1.62 1lmmA17 LYS 6 HB3 -0.72 0.04 -0.03 -0.04 1.79 1.04 1lmmA17 LYS 6 HG2 -0.10 -0.02 0.02 -0.04 1.46 1.32 1lmmA17 LYS 6 HG3 -0.18 0.00 0.04 -0.04 1.46 1.28 1lmmA17 LYS 6 HD2 0.08 -0.03 0.09 -0.04 1.69 1.79 1lmmA17 LYS 6 HD3 0.02 0.03 0.11 -0.04 1.68 1.80 1lmmA17 LYS 6 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.91 1lmmA17 LYS 6 HE3 -0.19 -0.01 0.01 -0.04 2.99 2.77 1lmmA17 TRP 7 H 0.24 0.24 0.16 -0.55 7.97 8.07 1lmmA17 TRP 7 HA -0.04 0.02 0.30 -0.75 4.62 4.15 1lmmA17 TRP 7 HB2 -0.02 0.25 0.05 -0.04 3.23 3.46 1lmmA17 TRP 7 HB3 -0.02 -0.05 0.17 -0.04 3.23 3.28 1lmmA17 TRP 7 HD1 -0.05 0.06 0.07 -0.04 7.22 7.26 1lmmA17 TRP 7 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.14 1lmmA17 TRP 7 HE3 -0.02 0.02 -0.02 -0.04 7.59 7.53 1lmmA17 TRP 7 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 1lmmA17 TRP 7 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 1lmmA17 TRP 7 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 1lmmA17 LYS 8 H 0.12 0.12 0.02 -0.55 8.42 8.13 1lmmA17 LYS 8 HA 0.09 0.13 0.90 -0.75 4.32 4.69 1lmmA17 LYS 8 HB2 0.05 0.15 -0.02 -0.04 1.87 2.01 1lmmA17 LYS 8 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1lmmA17 LYS 8 HG2 0.06 0.16 -0.39 -0.04 1.46 1.25 1lmmA17 LYS 8 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.38 1lmmA17 LYS 8 HD2 0.07 -0.14 0.10 -0.04 1.69 1.67 1lmmA17 LYS 8 HD3 0.08 0.12 0.10 -0.04 1.68 1.93 1lmmA17 LYS 8 HE2 0.04 0.01 0.00 -0.04 2.99 3.01 1lmmA17 LYS 8 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1lmmA17 GLY 9 H 0.09 0.13 0.12 -0.55 8.43 8.23 1lmmA17 GLY 9 HA2 0.13 0.24 0.46 -0.51 4.01 4.33 1lmmA17 GLY 9 HA3 0.24 -0.05 0.40 -0.51 4.01 4.08 1lmmA17 CYS 10 H 0.28 0.22 0.28 -0.55 8.50 8.74 1lmmA17 CYS 10 HA 0.09 0.21 0.80 -0.75 4.58 4.92 1lmmA17 CYS 10 HB2 0.08 0.11 -0.09 -0.04 2.97 3.03 1lmmA17 CYS 10 HB3 0.08 0.02 0.01 -0.04 2.97 3.03 1lmmA17 VAL 11 H 0.18 0.05 -0.11 -0.55 8.24 7.81 1lmmA17 VAL 11 HA 0.03 0.06 0.44 -0.75 4.13 3.90 1lmmA17 VAL 11 HB -0.21 -0.03 0.14 -0.04 2.12 1.99 1lmmA17 VAL 11 HG13 0.14 0.02 0.06 -0.04 0.97 1.15 1lmmA17 VAL 11 HG23 -0.09 0.02 0.05 -0.04 0.95 0.89 1lmmA17 ASN 12 H 0.10 0.54 0.24 -0.55 8.53 8.86 1lmmA17 ASN 12 HA 0.02 0.09 0.44 -0.75 4.76 4.56 1lmmA17 ASN 12 HB2 0.03 0.05 0.07 -0.04 2.88 2.99 1lmmA17 ASN 12 HB3 0.04 0.17 -0.05 -0.04 2.79 2.91 1lmmA17 ASN 12 HD21 0.04 0.05 -0.10 -0.04 7.03 6.97 1lmmA17 ASN 12 HD22 0.04 0.04 -0.15 -0.04 7.74 7.64 1lmmA17 ARG 13 H 0.01 0.15 0.09 -0.55 8.46 8.16 1lmmA17 ARG 13 HA 0.02 0.03 0.30 -0.75 4.34 3.94 1lmmA17 ARG 13 HB2 0.04 0.23 0.14 -0.04 1.90 2.27 1lmmA17 ARG 13 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 1lmmA17 ARG 13 HG2 0.02 -0.19 -0.64 -0.04 1.67 0.81 1lmmA17 ARG 13 HG3 0.02 0.06 -0.15 -0.04 1.67 1.56 1lmmA17 ARG 13 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1lmmA17 ARG 13 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1lmmA17 HIS 14 H 0.15 -0.13 -0.35 -0.55 8.41 7.54 1lmmA17 HIS 14 HA 0.02 0.02 0.38 -0.75 4.63 4.30 1lmmA17 HIS 14 HB2 0.00 -0.05 -0.32 -0.04 3.26 2.85 1lmmA17 HIS 14 HB3 0.02 0.08 0.20 -0.04 3.20 3.45 1lmmA17 HIS 14 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 1lmmA17 HIS 14 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.56 1lmmA17 GLY 15 H 0.05 -0.02 0.09 -0.55 8.43 8.00 1lmmA17 GLY 15 HA2 0.01 -0.09 0.33 -0.51 4.01 3.76 1lmmA17 GLY 15 HA3 0.03 0.31 0.97 -0.51 4.01 4.81 1lmmA17 ASP 16 H 0.04 -0.07 0.08 -0.55 8.40 7.90 1lmmA17 ASP 16 HA 0.02 0.27 0.74 -0.75 4.63 4.90 1lmmA17 ASP 16 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1lmmA17 ASP 16 HB3 0.02 -0.08 0.16 -0.04 2.70 2.76 1lmmA17 CYS 17 H 0.00 -0.05 -0.44 -0.55 8.50 7.47 1lmmA17 CYS 17 HA -0.01 -0.04 0.27 -0.75 4.58 4.05 1lmmA17 CYS 17 HB2 -0.02 0.32 -0.11 -0.04 2.97 3.11 1lmmA17 CYS 17 HB3 -0.04 -0.17 -0.21 -0.04 2.97 2.51 1lmmA17 CYS 18 H -0.02 0.04 0.05 -0.55 8.50 8.01 1lmmA17 CYS 18 HA -0.02 0.09 0.47 -0.75 4.58 4.37 1lmmA17 CYS 18 HB2 -0.03 0.23 0.04 -0.04 2.97 3.17 1lmmA17 CYS 18 HB3 -0.04 -0.18 0.17 -0.04 2.97 2.89 1lmmA17 GLU 19 H -0.04 0.02 0.04 -0.55 8.60 8.08 1lmmA17 GLU 19 HA -0.02 0.17 0.35 -0.75 4.29 4.03 1lmmA17 GLU 19 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1lmmA17 GLU 19 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.92 1lmmA17 GLU 19 HG2 -0.02 0.07 0.12 -0.04 2.34 2.47 1lmmA17 GLU 19 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 1lmmA17 GLY 20 H -0.03 0.09 0.08 -0.55 8.43 8.02 1lmmA17 GLY 20 HA2 -0.01 0.25 0.45 -0.51 4.01 4.19 1lmmA17 GLY 20 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 1lmmA17 LEU 21 H -0.05 0.24 -1.23 -0.55 8.37 6.78 1lmmA17 LEU 21 HA -0.13 0.08 0.42 -0.75 4.35 3.97 1lmmA17 LEU 21 HB2 -0.09 -0.05 -0.37 -0.04 1.64 1.09 1lmmA17 LEU 21 HB3 -0.15 -0.05 -0.74 -0.04 1.64 0.65 1lmmA17 LEU 21 HG -0.07 -0.14 -0.32 -0.04 1.64 1.07 1lmmA17 LEU 21 HD13 -0.05 0.08 -0.28 -0.04 0.93 0.64 1lmmA17 LEU 21 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 1lmmA17 GLU 22 H -0.31 0.69 0.19 -0.55 8.60 8.63 1lmmA17 GLU 22 HA -0.04 0.14 0.84 -0.75 4.29 4.47 1lmmA17 GLU 22 HB2 0.21 0.02 -0.14 -0.04 2.09 2.13 1lmmA17 GLU 22 HB3 0.08 0.08 -0.06 -0.04 1.99 2.04 1lmmA17 GLU 22 HG2 -0.09 -0.00 -0.01 -0.04 2.34 2.20 1lmmA17 GLU 22 HG3 -0.40 0.01 0.06 -0.04 2.34 1.97 1lmmA17 CYS 23 H -0.02 0.15 -0.00 -0.55 8.50 8.09 1lmmA17 CYS 23 HA -0.05 0.20 -0.20 -0.75 4.58 3.78 1lmmA17 CYS 23 HB2 0.06 0.00 -0.51 -0.04 2.97 2.48 1lmmA17 CYS 23 HB3 0.02 -0.01 -0.20 -0.04 2.97 2.73 1lmmA17 TRP 24 H 0.06 0.51 0.25 -0.55 7.97 8.24 1lmmA17 TRP 24 HA 0.00 0.11 0.75 -0.75 4.62 4.72 1lmmA17 TRP 24 HB2 0.01 0.00 0.12 -0.04 3.23 3.32 1lmmA17 TRP 24 HB3 0.00 0.06 0.04 -0.04 3.23 3.30 1lmmA17 TRP 24 HD1 -0.00 0.01 -0.51 -0.04 7.22 6.67 1lmmA17 TRP 24 HE1 0.00 -0.04 -0.08 -0.04 10.20 10.04 1lmmA17 TRP 24 HE3 0.01 -0.03 -0.00 -0.04 7.59 7.53 1lmmA17 TRP 24 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1lmmA17 TRP 24 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.05 1lmmA17 TRP 24 HH2 0.01 0.04 0.00 -0.04 7.19 7.20 1lmmA17 LYS 25 H 0.15 0.10 0.15 -0.55 8.42 8.27 1lmmA17 LYS 25 HA 0.12 0.18 0.66 -0.75 4.32 4.52 1lmmA17 LYS 25 HB2 0.04 -0.08 0.13 -0.04 1.87 1.93 1lmmA17 LYS 25 HB3 0.06 0.16 0.08 -0.04 1.79 2.04 1lmmA17 LYS 25 HG2 0.09 0.03 -0.01 -0.04 1.46 1.53 1lmmA17 LYS 25 HG3 0.09 -0.08 -0.03 -0.04 1.46 1.39 1lmmA17 LYS 25 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1lmmA17 LYS 25 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1lmmA17 LYS 25 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1lmmA17 LYS 25 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.97 1lmmA17 ARG 26 H 0.06 0.84 0.29 -0.55 8.46 9.10 1lmmA17 ARG 26 HA 0.03 0.15 0.83 -0.75 4.34 4.60 1lmmA17 ARG 26 HB2 -0.02 0.03 -0.24 -0.04 1.90 1.63 1lmmA17 ARG 26 HB3 -0.02 -0.24 0.06 -0.04 1.80 1.56 1lmmA17 ARG 26 HG2 0.06 0.09 -0.35 -0.04 1.67 1.42 1lmmA17 ARG 26 HG3 -0.01 -0.08 -0.13 -0.04 1.67 1.41 1lmmA17 ARG 26 HD2 0.09 0.33 -0.07 -0.04 3.22 3.54 1lmmA17 ARG 26 HD3 0.08 -0.02 -0.09 -0.04 3.22 3.15 1lmmA17 ARG 27 H -0.01 0.02 0.08 -0.55 8.46 8.00 1lmmA17 ARG 27 HA -0.00 0.13 0.48 -0.75 4.34 4.20 1lmmA17 ARG 27 HB2 -0.02 -0.03 0.19 -0.04 1.90 2.00 1lmmA17 ARG 27 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.83 1lmmA17 ARG 27 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1lmmA17 ARG 27 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1lmmA17 ARG 27 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1lmmA17 ARG 27 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 1lmmA17 ARG 28 H -0.04 -0.01 0.07 -0.55 8.46 7.93 1lmmA17 ARG 28 HA -0.03 0.09 0.42 -0.75 4.34 4.07 1lmmA17 ARG 28 HB2 -0.04 0.00 0.13 -0.04 1.90 1.95 1lmmA17 ARG 28 HB3 -0.07 -0.16 0.16 -0.04 1.80 1.69 1lmmA17 ARG 28 HG2 -0.06 0.02 -0.19 -0.04 1.67 1.39 1lmmA17 ARG 28 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 1lmmA17 ARG 28 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1lmmA17 ARG 28 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 1lmmA17 SER 29 H -0.12 -0.04 -0.05 -0.55 8.46 7.70 1lmmA17 SER 29 HA -0.36 0.08 0.35 -0.75 4.49 3.80 1lmmA17 SER 29 HB2 -0.21 0.01 -0.18 -0.04 3.95 3.52 1lmmA17 SER 29 HB3 -0.58 -0.09 -0.00 -0.04 3.93 3.22 1lmmA17 PHE 30 H -1.36 0.02 0.07 -0.55 8.34 6.52 1lmmA17 PHE 30 HA 0.03 0.24 0.47 -0.75 4.62 4.61 1lmmA17 PHE 30 HB2 0.06 -0.04 0.13 -0.04 3.15 3.26 1lmmA17 PHE 30 HB3 0.05 0.08 0.10 -0.04 3.06 3.25 1lmmA17 PHE 30 HD2 0.04 0.00 0.12 -0.04 7.28 7.40 1lmmA17 PHE 30 HE2 0.03 -0.01 0.07 -0.04 7.38 7.43 1lmmA17 PHE 30 HZ 0.03 0.05 0.05 -0.04 7.32 7.40 1lmmA17 GLU 31 H 0.39 0.05 0.07 -0.55 8.60 8.57 1lmmA17 GLU 31 HA 0.11 0.33 0.56 -0.75 4.29 4.54 1lmmA17 GLU 31 HB2 0.14 0.07 -0.93 -0.04 2.09 1.33 1lmmA17 GLU 31 HB3 0.14 0.05 -0.48 -0.04 1.99 1.67 1lmmA17 GLU 31 HG2 0.21 -0.26 0.03 -0.04 2.34 2.28 1lmmA17 GLU 31 HG3 0.06 0.04 -0.29 -0.04 2.34 2.11 1lmmA17 VAL 32 H 0.08 0.58 0.07 -0.55 8.24 8.42 1lmmA17 VAL 32 HA 0.07 0.22 0.85 -0.75 4.13 4.52 1lmmA17 VAL 32 HB 0.06 0.01 -0.20 -0.04 2.12 1.96 1lmmA17 VAL 32 HG13 -0.00 -0.05 -0.54 -0.04 0.97 0.34 1lmmA17 VAL 32 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1lmmA17 CYS 33 H 0.03 0.73 0.17 -0.55 8.50 8.88 1lmmA17 CYS 33 HA -0.09 -0.04 -0.07 -0.75 4.58 3.62 1lmmA17 CYS 33 HB2 -0.00 0.05 0.05 -0.04 2.97 3.02 1lmmA17 CYS 33 HB3 -0.06 -0.04 -0.23 -0.04 2.97 2.60 1lmmA17 VAL 34 H -0.33 0.28 -0.06 -0.55 8.24 7.58 1lmmA17 VAL 34 HA -0.14 0.12 0.83 -0.75 4.13 4.19 1lmmA17 VAL 34 HB -0.48 0.09 -0.02 -0.04 2.12 1.67 1lmmA17 VAL 34 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 1lmmA17 VAL 34 HG23 -1.44 -0.03 0.15 -0.04 0.95 -0.40 1lmmA17 PRO 35 HA -0.12 -0.09 0.29 -0.51 4.44 4.01 1lmmA17 PRO 35 HB2 -0.06 0.13 -0.06 -0.04 2.28 2.25 1lmmA17 PRO 35 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.93 1lmmA17 PRO 35 HG2 -0.07 0.15 0.04 -0.04 2.03 2.11 1lmmA17 PRO 35 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1lmmA17 PRO 35 HD2 -0.07 0.12 0.22 -0.04 3.68 3.90 1lmmA17 PRO 35 HD3 -0.09 0.07 0.09 -0.04 3.65 3.68 1lmmA17 LYS 36 H -0.08 0.09 0.04 -0.55 8.42 7.91 1lmmA17 LYS 36 HA -0.03 0.09 0.36 -0.75 4.32 3.99 1lmmA17 LYS 36 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1lmmA17 LYS 36 HB3 -0.01 0.22 0.17 -0.04 1.79 2.13 1lmmA17 LYS 36 HG2 -0.02 -0.18 0.08 -0.04 1.46 1.30 1lmmA17 LYS 36 HG3 0.01 0.07 -0.13 -0.04 1.46 1.37 1lmmA17 LYS 36 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1lmmA17 LYS 36 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 1lmmA17 LYS 36 HE2 -0.00 0.26 0.11 -0.04 2.99 3.31 1lmmA17 LYS 36 HE3 -0.01 -0.12 0.04 -0.04 2.99 2.85 1lmmA17 THR 37 H -0.02 -0.07 -0.22 -0.55 8.28 7.43 1lmmA17 THR 37 HA 0.03 0.10 0.45 -0.75 4.39 4.21 1lmmA17 THR 37 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 1lmmA17 THR 37 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1lmmA17 PRO 38 HA 0.06 0.09 0.32 -0.51 4.44 4.40 1lmmA17 PRO 38 HB2 0.07 0.10 0.09 -0.04 2.28 2.51 1lmmA17 PRO 38 HB3 0.13 -0.03 0.16 -0.04 2.02 2.24 1lmmA17 PRO 38 HG2 0.10 -0.01 0.09 -0.04 2.03 2.16 1lmmA17 PRO 38 HG3 0.18 0.10 0.13 -0.04 2.03 2.40 1lmmA17 PRO 38 HD2 0.05 0.07 0.11 -0.04 3.68 3.87 1lmmA17 PRO 38 HD3 0.08 0.31 0.42 -0.04 3.65 4.42 1lmmA17 LYS 39 H 0.06 0.08 0.12 -0.55 8.42 8.12 1lmmA17 LYS 39 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 1lmmA17 LYS 39 HB2 0.04 0.02 0.10 -0.04 1.87 2.00 1lmmA17 LYS 39 HB3 0.04 -0.01 0.04 -0.04 1.79 1.81 1lmmA17 LYS 39 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1lmmA17 LYS 39 HG3 0.06 0.00 0.10 -0.04 1.46 1.59 1lmmA17 LYS 39 HD2 0.04 0.00 0.02 -0.04 1.69 1.72 1lmmA17 LYS 39 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1lmmA17 LYS 39 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1lmmA17 LYS 39 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1lmmA17 THR 40 H 0.02 0.07 0.10 -0.55 8.28 7.93 1lmmA17 THR 40 HA 0.02 0.02 0.19 -0.75 4.39 3.86 1lmmA17 THR 40 HB 0.02 0.25 -0.02 -0.04 4.32 4.53 1lmmA17 THR 40 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21