============================================================================= 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 -4.079 5.450 -1.324 -99.200 -91.000 TRP6 7 1.020 -4.389 7.421 -2.583 -99.200 -91.000 HIS 14 0.900 6.291 -6.366 -0.163 -99.200 -91.000 TRP 24 1.040 0.582 -1.988 -7.206 -99.200 -91.000 TRP6 24 1.020 -0.678 -0.687 -8.715 -99.200 -91.000 PHE 30 1.000 10.138 1.638 3.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA19 GLU 1 HA -0.02 -0.06 0.19 -0.75 4.29 3.65 1lmmA19 GLU 1 HB2 -0.01 0.03 -0.10 -0.04 2.09 1.97 1lmmA19 GLU 1 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1lmmA19 GLU 1 HG2 -0.01 -0.05 0.10 -0.04 2.34 2.34 1lmmA19 GLU 1 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 1lmmA19 ASP 2 H -0.03 0.12 0.04 -0.55 8.40 7.99 1lmmA19 ASP 2 HA -0.02 -0.05 0.46 -0.75 4.63 4.25 1lmmA19 ASP 2 HB2 -0.04 0.03 0.19 -0.04 2.71 2.85 1lmmA19 ASP 2 HB3 -0.05 0.01 0.06 -0.04 2.70 2.68 1lmmA19 CYS 3 H -0.01 0.13 0.33 -0.55 8.50 8.41 1lmmA19 CYS 3 HA -0.01 0.09 0.43 -0.75 4.58 4.34 1lmmA19 CYS 3 HB2 -0.00 -0.28 0.26 -0.04 2.97 2.91 1lmmA19 CYS 3 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04 1lmmA19 ILE 4 H 0.00 -0.05 0.10 -0.55 8.25 7.76 1lmmA19 ILE 4 HA 0.01 0.16 0.42 -0.75 4.18 4.01 1lmmA19 ILE 4 HB 0.02 0.10 -0.03 -0.04 1.89 1.94 1lmmA19 ILE 4 HG12 0.02 -0.14 0.05 -0.04 1.49 1.38 1lmmA19 ILE 4 HG13 0.01 -0.13 0.01 -0.04 1.21 1.06 1lmmA19 ILE 4 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 1lmmA19 ILE 4 HD13 0.04 0.03 -0.49 -0.04 0.88 0.42 1lmmA19 PRO 5 HA -0.01 0.06 0.32 -0.51 4.44 4.31 1lmmA19 PRO 5 HB2 0.04 -0.01 0.06 -0.04 2.28 2.32 1lmmA19 PRO 5 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1lmmA19 PRO 5 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 1lmmA19 PRO 5 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1lmmA19 PRO 5 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 1lmmA19 PRO 5 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1lmmA19 LYS 6 H -0.03 0.18 0.20 -0.55 8.42 8.21 1lmmA19 LYS 6 HA 0.07 -0.11 0.24 -0.75 4.32 3.77 1lmmA19 LYS 6 HB2 -0.13 0.02 0.14 -0.04 1.87 1.87 1lmmA19 LYS 6 HB3 -0.35 0.04 -0.04 -0.04 1.79 1.39 1lmmA19 LYS 6 HG2 0.08 -0.07 0.03 -0.04 1.46 1.45 1lmmA19 LYS 6 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 1lmmA19 LYS 6 HD2 -0.61 0.04 -0.04 -0.04 1.69 1.04 1lmmA19 LYS 6 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1lmmA19 LYS 6 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.82 1lmmA19 LYS 6 HE3 -0.21 0.02 0.01 -0.04 2.99 2.77 1lmmA19 TRP 7 H 0.39 0.01 0.07 -0.55 7.97 7.89 1lmmA19 TRP 7 HA -0.04 0.16 0.40 -0.75 4.62 4.39 1lmmA19 TRP 7 HB2 -0.02 0.24 0.11 -0.04 3.23 3.52 1lmmA19 TRP 7 HB3 -0.02 -0.04 0.13 -0.04 3.23 3.26 1lmmA19 TRP 7 HD1 -0.07 -0.09 0.02 -0.04 7.22 7.05 1lmmA19 TRP 7 HE1 -0.08 -0.01 0.03 -0.04 10.20 10.10 1lmmA19 TRP 7 HE3 -0.01 0.00 0.00 -0.04 7.59 7.54 1lmmA19 TRP 7 HZ2 -0.04 -0.01 0.01 -0.04 7.44 7.36 1lmmA19 TRP 7 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 1lmmA19 TRP 7 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.12 1lmmA19 LYS 8 H 0.12 0.09 0.15 -0.55 8.42 8.23 1lmmA19 LYS 8 HA 0.10 0.11 0.55 -0.75 4.32 4.32 1lmmA19 LYS 8 HB2 0.08 -0.03 0.12 -0.04 1.87 1.99 1lmmA19 LYS 8 HB3 0.09 0.36 -0.41 -0.04 1.79 1.79 1lmmA19 LYS 8 HG2 0.09 -0.07 -0.02 -0.04 1.46 1.41 1lmmA19 LYS 8 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 1lmmA19 LYS 8 HD2 0.07 0.03 -0.19 -0.04 1.69 1.56 1lmmA19 LYS 8 HD3 0.08 -0.01 -0.67 -0.04 1.68 1.03 1lmmA19 LYS 8 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.85 1lmmA19 LYS 8 HE3 0.05 -0.13 -0.17 -0.04 2.99 2.70 1lmmA19 GLY 9 H 0.10 0.15 0.16 -0.55 8.43 8.29 1lmmA19 GLY 9 HA2 0.18 0.21 0.57 -0.51 4.01 4.47 1lmmA19 GLY 9 HA3 0.23 0.01 0.41 -0.51 4.01 4.16 1lmmA19 CYS 10 H 0.19 0.65 0.27 -0.55 8.50 9.06 1lmmA19 CYS 10 HA 0.08 0.23 0.64 -0.75 4.58 4.78 1lmmA19 CYS 10 HB2 0.05 -0.01 -0.19 -0.04 2.97 2.78 1lmmA19 CYS 10 HB3 0.06 -0.01 -0.03 -0.04 2.97 2.94 1lmmA19 VAL 11 H 0.13 0.12 -0.51 -0.55 8.24 7.43 1lmmA19 VAL 11 HA 0.03 0.05 0.50 -0.75 4.13 3.95 1lmmA19 VAL 11 HB -0.08 0.06 0.19 -0.04 2.12 2.24 1lmmA19 VAL 11 HG13 -0.24 0.01 0.02 -0.04 0.97 0.73 1lmmA19 VAL 11 HG23 -0.41 -0.00 0.05 -0.04 0.95 0.55 1lmmA19 ASN 12 H 0.09 0.30 0.12 -0.55 8.53 8.49 1lmmA19 ASN 12 HA 0.00 0.09 0.39 -0.75 4.76 4.49 1lmmA19 ASN 12 HB2 0.03 0.13 -0.50 -0.04 2.88 2.50 1lmmA19 ASN 12 HB3 0.03 -0.06 0.07 -0.04 2.79 2.80 1lmmA19 ASN 12 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1lmmA19 ASN 12 HD22 0.01 0.00 0.00 -0.04 7.74 7.72 1lmmA19 ARG 13 H 0.00 0.19 0.10 -0.55 8.46 8.20 1lmmA19 ARG 13 HA 0.02 0.07 0.31 -0.75 4.34 3.99 1lmmA19 ARG 13 HB2 0.04 0.14 0.16 -0.04 1.90 2.20 1lmmA19 ARG 13 HB3 0.03 0.04 0.11 -0.04 1.80 1.94 1lmmA19 ARG 13 HG2 0.02 -0.06 -0.66 -0.04 1.67 0.92 1lmmA19 ARG 13 HG3 0.01 0.06 -0.12 -0.04 1.67 1.59 1lmmA19 ARG 13 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1lmmA19 ARG 13 HD3 -0.00 -0.09 -0.04 -0.04 3.22 3.05 1lmmA19 HIS 14 H 0.15 -0.10 -0.42 -0.55 8.41 7.50 1lmmA19 HIS 14 HA 0.03 0.08 0.31 -0.75 4.63 4.30 1lmmA19 HIS 14 HB2 0.02 -0.05 -0.34 -0.04 3.26 2.85 1lmmA19 HIS 14 HB3 0.03 0.08 0.23 -0.04 3.20 3.50 1lmmA19 HIS 14 HD2 0.04 0.04 0.01 -0.04 6.97 7.01 1lmmA19 HIS 14 HE1 0.07 -0.08 -0.14 -0.04 7.75 7.55 1lmmA19 GLY 15 H 0.07 0.07 -0.44 -0.55 8.43 7.59 1lmmA19 GLY 15 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1lmmA19 GLY 15 HA3 0.04 0.15 0.42 -0.51 4.01 4.11 1lmmA19 ASP 16 H 0.04 0.00 0.07 -0.55 8.40 7.96 1lmmA19 ASP 16 HA 0.02 0.27 0.84 -0.75 4.63 5.00 1lmmA19 ASP 16 HB2 0.03 0.22 0.17 -0.04 2.71 3.08 1lmmA19 ASP 16 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 1lmmA19 CYS 17 H 0.01 -0.01 -0.33 -0.55 8.50 7.62 1lmmA19 CYS 17 HA 0.01 0.02 0.37 -0.75 4.58 4.23 1lmmA19 CYS 17 HB2 -0.00 0.02 -0.11 -0.04 2.97 2.83 1lmmA19 CYS 17 HB3 -0.01 0.07 -0.21 -0.04 2.97 2.78 1lmmA19 CYS 18 H 0.00 -0.03 0.08 -0.55 8.50 8.00 1lmmA19 CYS 18 HA 0.00 0.16 0.49 -0.75 4.58 4.48 1lmmA19 CYS 18 HB2 -0.00 -0.27 0.30 -0.04 2.97 2.96 1lmmA19 CYS 18 HB3 -0.00 -0.10 0.29 -0.04 2.97 3.11 1lmmA19 GLU 19 H -0.01 -0.01 0.10 -0.55 8.60 8.14 1lmmA19 GLU 19 HA -0.01 0.18 0.37 -0.75 4.29 4.07 1lmmA19 GLU 19 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.03 1lmmA19 GLU 19 HB3 -0.01 -0.02 0.20 -0.04 1.99 2.12 1lmmA19 GLU 19 HG2 -0.01 0.09 0.05 -0.04 2.34 2.44 1lmmA19 GLU 19 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.40 1lmmA19 GLY 20 H -0.01 0.10 0.09 -0.55 8.43 8.06 1lmmA19 GLY 20 HA2 -0.01 0.26 0.47 -0.51 4.01 4.22 1lmmA19 GLY 20 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 1lmmA19 LEU 21 H -0.02 0.20 -1.09 -0.55 8.37 6.91 1lmmA19 LEU 21 HA -0.09 0.09 0.44 -0.75 4.35 4.03 1lmmA19 LEU 21 HB2 -0.04 -0.02 -0.25 -0.04 1.64 1.29 1lmmA19 LEU 21 HB3 -0.08 0.00 -0.45 -0.04 1.64 1.07 1lmmA19 LEU 21 HG -0.03 -0.13 -0.19 -0.04 1.64 1.26 1lmmA19 LEU 21 HD13 -0.01 0.06 -0.22 -0.04 0.93 0.73 1lmmA19 LEU 21 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1lmmA19 GLU 22 H -0.22 0.53 0.24 -0.55 8.60 8.60 1lmmA19 GLU 22 HA -0.04 0.19 0.89 -0.75 4.29 4.58 1lmmA19 GLU 22 HB2 0.12 0.06 -0.06 -0.04 2.09 2.16 1lmmA19 GLU 22 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 1lmmA19 GLU 22 HG2 -0.12 0.00 0.07 -0.04 2.34 2.25 1lmmA19 GLU 22 HG3 -0.31 -0.00 0.02 -0.04 2.34 2.01 1lmmA19 CYS 23 H -0.06 0.22 0.06 -0.55 8.50 8.18 1lmmA19 CYS 23 HA -0.04 0.01 0.23 -0.75 4.58 4.01 1lmmA19 CYS 23 HB2 -0.45 0.06 0.02 -0.04 2.97 2.55 1lmmA19 CYS 23 HB3 -0.15 -0.09 -0.19 -0.04 2.97 2.51 1lmmA19 TRP 24 H 0.12 0.68 0.12 -0.55 7.97 8.34 1lmmA19 TRP 24 HA -0.06 0.13 0.95 -0.75 4.62 4.89 1lmmA19 TRP 24 HB2 -0.09 0.13 0.17 -0.04 3.23 3.39 1lmmA19 TRP 24 HB3 -0.07 0.06 0.01 -0.04 3.23 3.19 1lmmA19 TRP 24 HD1 -0.06 0.16 -0.60 -0.04 7.22 6.68 1lmmA19 TRP 24 HE1 -0.03 -0.02 -0.08 -0.04 10.20 10.02 1lmmA19 TRP 24 HE3 -0.10 -0.01 -0.01 -0.04 7.59 7.43 1lmmA19 TRP 24 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.34 1lmmA19 TRP 24 HZ3 -0.07 -0.03 -0.01 -0.04 7.13 6.98 1lmmA19 TRP 24 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 1lmmA19 LYS 25 H 0.06 0.14 0.13 -0.55 8.42 8.19 1lmmA19 LYS 25 HA 0.10 0.12 0.56 -0.75 4.32 4.34 1lmmA19 LYS 25 HB2 0.04 0.12 0.06 -0.04 1.87 2.04 1lmmA19 LYS 25 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 1lmmA19 LYS 25 HG2 -0.07 -0.07 0.11 -0.04 1.46 1.39 1lmmA19 LYS 25 HG3 -0.04 0.00 -0.15 -0.04 1.46 1.23 1lmmA19 LYS 25 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1lmmA19 LYS 25 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1lmmA19 LYS 25 HE2 -0.02 0.00 0.01 -0.04 2.99 2.93 1lmmA19 LYS 25 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 1lmmA19 ARG 26 H 0.04 0.72 0.22 -0.55 8.46 8.88 1lmmA19 ARG 26 HA -0.00 0.11 0.85 -0.75 4.34 4.54 1lmmA19 ARG 26 HB2 -0.00 -0.00 -0.25 -0.04 1.90 1.60 1lmmA19 ARG 26 HB3 -0.04 -0.07 -0.19 -0.04 1.80 1.46 1lmmA19 ARG 26 HG2 -0.02 -0.07 0.10 -0.04 1.67 1.64 1lmmA19 ARG 26 HG3 -0.02 0.09 -0.05 -0.04 1.67 1.66 1lmmA19 ARG 26 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.06 1lmmA19 ARG 26 HD3 -0.05 -0.23 -0.02 -0.04 3.22 2.89 1lmmA19 ARG 27 H -0.02 0.12 0.10 -0.55 8.46 8.10 1lmmA19 ARG 27 HA -0.01 0.08 0.36 -0.75 4.34 4.02 1lmmA19 ARG 27 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 1lmmA19 ARG 27 HB3 -0.02 0.00 -0.01 -0.04 1.80 1.73 1lmmA19 ARG 27 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 1lmmA19 ARG 27 HG3 -0.01 0.05 0.08 -0.04 1.67 1.74 1lmmA19 ARG 27 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1lmmA19 ARG 27 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 1lmmA19 ARG 28 H -0.04 -0.08 -0.24 -0.55 8.46 7.55 1lmmA19 ARG 28 HA -0.04 0.13 0.59 -0.75 4.34 4.26 1lmmA19 ARG 28 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.86 1lmmA19 ARG 28 HB3 -0.07 0.01 0.04 -0.04 1.80 1.73 1lmmA19 ARG 28 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1lmmA19 ARG 28 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 1lmmA19 ARG 28 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1lmmA19 ARG 28 HD3 -0.03 0.05 0.00 -0.04 3.22 3.21 1lmmA19 SER 29 H -0.11 -0.04 -0.03 -0.55 8.46 7.73 1lmmA19 SER 29 HA -0.37 0.10 0.39 -0.75 4.49 3.86 1lmmA19 SER 29 HB2 -0.25 0.00 -0.18 -0.04 3.95 3.48 1lmmA19 SER 29 HB3 -0.63 -0.04 0.08 -0.04 3.93 3.30 1lmmA19 PHE 30 H -1.38 0.03 0.09 -0.55 8.34 6.53 1lmmA19 PHE 30 HA 0.03 0.22 0.49 -0.75 4.62 4.61 1lmmA19 PHE 30 HB2 0.07 -0.06 0.12 -0.04 3.15 3.24 1lmmA19 PHE 30 HB3 0.04 0.07 0.09 -0.04 3.06 3.22 1lmmA19 PHE 30 HD2 0.04 -0.01 0.11 -0.04 7.28 7.37 1lmmA19 PHE 30 HE2 0.03 0.01 0.07 -0.04 7.38 7.44 1lmmA19 PHE 30 HZ 0.02 0.04 0.05 -0.04 7.32 7.39 1lmmA19 GLU 31 H 0.50 0.08 0.09 -0.55 8.60 8.73 1lmmA19 GLU 31 HA 0.13 0.28 0.63 -0.75 4.29 4.58 1lmmA19 GLU 31 HB2 0.27 -0.13 -0.13 -0.04 2.09 2.06 1lmmA19 GLU 31 HB3 0.10 0.03 -0.38 -0.04 1.99 1.69 1lmmA19 GLU 31 HG2 0.33 0.05 -0.21 -0.04 2.34 2.47 1lmmA19 GLU 31 HG3 0.19 0.17 -0.27 -0.04 2.34 2.38 1lmmA19 VAL 32 H 0.09 0.94 0.12 -0.55 8.24 8.84 1lmmA19 VAL 32 HA 0.06 0.20 0.93 -0.75 4.13 4.56 1lmmA19 VAL 32 HB -0.04 0.08 -0.00 -0.04 2.12 2.12 1lmmA19 VAL 32 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 1lmmA19 VAL 32 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.58 1lmmA19 CYS 33 H 0.03 0.50 0.17 -0.55 8.50 8.65 1lmmA19 CYS 33 HA -0.09 0.08 0.25 -0.75 4.58 4.07 1lmmA19 CYS 33 HB2 0.03 0.10 -0.01 -0.04 2.97 3.05 1lmmA19 CYS 33 HB3 0.02 -0.07 -0.15 -0.04 2.97 2.73 1lmmA19 VAL 34 H -0.26 0.32 0.12 -0.55 8.24 7.87 1lmmA19 VAL 34 HA -0.21 0.11 0.76 -0.75 4.13 4.04 1lmmA19 VAL 34 HB -0.60 0.06 -0.12 -0.04 2.12 1.42 1lmmA19 VAL 34 HG13 -1.71 0.01 0.09 -0.04 0.97 -0.68 1lmmA19 VAL 34 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 1lmmA19 PRO 35 HA -0.06 -0.11 0.37 -0.51 4.44 4.13 1lmmA19 PRO 35 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1lmmA19 PRO 35 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1lmmA19 PRO 35 HG2 0.12 0.15 0.09 -0.04 2.03 2.34 1lmmA19 PRO 35 HG3 0.21 0.03 0.05 -0.04 2.03 2.28 1lmmA19 PRO 35 HD2 0.15 0.17 0.23 -0.04 3.68 4.18 1lmmA19 PRO 35 HD3 0.21 0.03 0.09 -0.04 3.65 3.94 1lmmA19 LYS 36 H -0.06 0.02 0.03 -0.55 8.42 7.85 1lmmA19 LYS 36 HA -0.09 0.14 0.42 -0.75 4.32 4.03 1lmmA19 LYS 36 HB2 -0.03 0.03 0.03 -0.04 1.87 1.86 1lmmA19 LYS 36 HB3 -0.01 -0.03 -0.06 -0.04 1.79 1.64 1lmmA19 LYS 36 HG2 0.00 0.00 0.09 -0.04 1.46 1.52 1lmmA19 LYS 36 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 1lmmA19 LYS 36 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1lmmA19 LYS 36 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1lmmA19 LYS 36 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1lmmA19 LYS 36 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1lmmA19 THR 37 H -0.02 -0.13 -0.24 -0.55 8.28 7.34 1lmmA19 THR 37 HA 0.00 0.11 0.40 -0.75 4.39 4.16 1lmmA19 THR 37 HB 0.00 -0.05 -0.10 -0.04 4.32 4.13 1lmmA19 THR 37 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 1lmmA19 PRO 38 HA 0.03 0.11 0.55 -0.51 4.44 4.61 1lmmA19 PRO 38 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 1lmmA19 PRO 38 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 1lmmA19 PRO 38 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1lmmA19 PRO 38 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1lmmA19 PRO 38 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 1lmmA19 PRO 38 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 1lmmA19 LYS 39 H 0.06 0.18 0.13 -0.55 8.42 8.23 1lmmA19 LYS 39 HA 0.04 0.00 0.39 -0.75 4.32 4.00 1lmmA19 LYS 39 HB2 0.09 -0.02 -0.01 -0.04 1.87 1.89 1lmmA19 LYS 39 HB3 0.14 0.04 0.09 -0.04 1.79 2.02 1lmmA19 LYS 39 HG2 0.07 -0.01 0.17 -0.04 1.46 1.65 1lmmA19 LYS 39 HG3 0.12 0.00 0.03 -0.04 1.46 1.57 1lmmA19 LYS 39 HD2 0.16 0.04 0.08 -0.04 1.69 1.93 1lmmA19 LYS 39 HD3 0.07 0.01 0.11 -0.04 1.68 1.82 1lmmA19 LYS 39 HE2 0.04 0.02 0.03 -0.04 2.99 3.03 1lmmA19 LYS 39 HE3 0.11 -0.02 0.02 -0.04 2.99 3.06 1lmmA19 THR 40 H 0.02 0.13 0.12 -0.55 8.28 8.00 1lmmA19 THR 40 HA 0.02 0.12 0.18 -0.75 4.39 3.95 1lmmA19 THR 40 HB 0.00 -0.01 0.07 -0.04 4.32 4.35 1lmmA19 THR 40 HG23 0.01 0.00 0.03 -0.04 1.22 1.22