============================================================================= 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 -4.466 6.495 1.007 -99.200 -91.000 TRP6 7 1.020 -4.619 7.241 -1.223 -99.200 -91.000 HIS 14 0.900 6.155 -6.833 3.439 -99.200 -91.000 TRP 24 1.040 0.375 -1.213 -7.253 -99.200 -91.000 TRP6 24 1.020 -0.665 0.419 -8.596 -99.200 -91.000 PHE 30 1.000 11.024 2.072 2.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA20 GLU 1 HA 0.00 -0.10 0.20 -0.75 4.29 3.64 1lmmA20 GLU 1 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 1lmmA20 GLU 1 HB3 0.00 0.05 -0.13 -0.04 1.99 1.87 1lmmA20 GLU 1 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1lmmA20 GLU 1 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1lmmA20 ASP 2 H 0.01 0.07 0.05 -0.55 8.40 7.98 1lmmA20 ASP 2 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 1lmmA20 ASP 2 HB2 0.01 -0.04 0.14 -0.04 2.71 2.77 1lmmA20 ASP 2 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1lmmA20 CYS 3 H 0.01 0.09 0.28 -0.55 8.50 8.34 1lmmA20 CYS 3 HA 0.00 0.09 0.40 -0.75 4.58 4.32 1lmmA20 CYS 3 HB2 0.01 0.01 0.19 -0.04 2.97 3.14 1lmmA20 CYS 3 HB3 0.01 -0.04 0.17 -0.04 2.97 3.06 1lmmA20 ILE 4 H 0.00 -0.01 0.14 -0.55 8.25 7.83 1lmmA20 ILE 4 HA 0.02 0.17 0.42 -0.75 4.18 4.03 1lmmA20 ILE 4 HB 0.01 0.13 0.02 -0.04 1.89 2.01 1lmmA20 ILE 4 HG12 -0.02 -0.10 0.06 -0.04 1.49 1.39 1lmmA20 ILE 4 HG13 -0.01 -0.13 0.11 -0.04 1.21 1.14 1lmmA20 ILE 4 HG23 0.00 0.01 -0.01 -0.04 0.93 0.88 1lmmA20 ILE 4 HD13 -0.02 0.02 -0.49 -0.04 0.88 0.35 1lmmA20 PRO 5 HA 0.06 0.06 0.36 -0.51 4.44 4.41 1lmmA20 PRO 5 HB2 0.06 -0.04 0.12 -0.04 2.28 2.38 1lmmA20 PRO 5 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1lmmA20 PRO 5 HG2 0.04 0.01 0.03 -0.04 2.03 2.08 1lmmA20 PRO 5 HG3 0.04 0.06 0.06 -0.04 2.03 2.14 1lmmA20 PRO 5 HD2 0.03 0.10 0.09 -0.04 3.68 3.86 1lmmA20 PRO 5 HD3 0.03 0.15 0.18 -0.04 3.65 3.96 1lmmA20 LYS 6 H 0.09 0.21 0.28 -0.55 8.42 8.45 1lmmA20 LYS 6 HA -0.02 -0.02 0.37 -0.75 4.32 3.90 1lmmA20 LYS 6 HB2 0.37 0.01 0.08 -0.04 1.87 2.28 1lmmA20 LYS 6 HB3 0.09 -0.02 0.07 -0.04 1.79 1.90 1lmmA20 LYS 6 HG2 0.00 -0.09 0.05 -0.04 1.46 1.38 1lmmA20 LYS 6 HG3 0.06 0.27 0.15 -0.04 1.46 1.90 1lmmA20 LYS 6 HD2 0.07 0.01 0.05 -0.04 1.69 1.78 1lmmA20 LYS 6 HD3 0.17 0.01 0.04 -0.04 1.68 1.86 1lmmA20 LYS 6 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 1lmmA20 LYS 6 HE3 0.15 0.01 0.03 -0.04 2.99 3.14 1lmmA20 TRP 7 H -0.26 0.13 0.20 -0.55 7.97 7.49 1lmmA20 TRP 7 HA -0.02 0.07 0.40 -0.75 4.62 4.31 1lmmA20 TRP 7 HB2 -0.01 0.20 0.12 -0.04 3.23 3.50 1lmmA20 TRP 7 HB3 -0.01 -0.03 0.20 -0.04 3.23 3.35 1lmmA20 TRP 7 HD1 -0.02 -0.03 -0.40 -0.04 7.22 6.73 1lmmA20 TRP 7 HE1 -0.03 -0.01 -0.02 -0.04 10.20 10.10 1lmmA20 TRP 7 HE3 -0.01 0.01 0.04 -0.04 7.59 7.59 1lmmA20 TRP 7 HZ2 -0.03 -0.01 0.02 -0.04 7.44 7.37 1lmmA20 TRP 7 HZ3 -0.02 -0.01 0.02 -0.04 7.13 7.09 1lmmA20 TRP 7 HH2 -0.03 -0.00 0.02 -0.04 7.19 7.14 1lmmA20 LYS 8 H 0.05 0.09 0.00 -0.55 8.42 8.01 1lmmA20 LYS 8 HA 0.11 0.15 0.84 -0.75 4.32 4.66 1lmmA20 LYS 8 HB2 0.07 0.30 0.01 -0.04 1.87 2.21 1lmmA20 LYS 8 HB3 0.08 -0.24 0.14 -0.04 1.79 1.73 1lmmA20 LYS 8 HG2 0.14 0.21 -0.75 -0.04 1.46 1.02 1lmmA20 LYS 8 HG3 0.08 -0.11 -0.14 -0.04 1.46 1.24 1lmmA20 LYS 8 HD2 0.08 -0.12 0.06 -0.04 1.69 1.66 1lmmA20 LYS 8 HD3 0.10 0.14 -0.02 -0.04 1.68 1.86 1lmmA20 LYS 8 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.95 1lmmA20 LYS 8 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 1lmmA20 GLY 9 H 0.10 0.07 0.12 -0.55 8.43 8.18 1lmmA20 GLY 9 HA2 0.13 0.28 0.47 -0.51 4.01 4.38 1lmmA20 GLY 9 HA3 0.16 -0.10 0.43 -0.51 4.01 3.99 1lmmA20 CYS 10 H -0.03 0.06 0.20 -0.55 8.50 8.18 1lmmA20 CYS 10 HA 0.01 0.28 0.71 -0.75 4.58 4.83 1lmmA20 CYS 10 HB2 -0.18 -0.01 -0.13 -0.04 2.97 2.61 1lmmA20 CYS 10 HB3 -0.19 -0.05 -0.10 -0.04 2.97 2.59 1lmmA20 VAL 11 H 0.01 0.02 -0.03 -0.55 8.24 7.69 1lmmA20 VAL 11 HA 0.14 0.06 0.38 -0.75 4.13 3.96 1lmmA20 VAL 11 HB 0.10 0.03 0.18 -0.04 2.12 2.38 1lmmA20 VAL 11 HG13 0.09 0.01 0.04 -0.04 0.97 1.08 1lmmA20 VAL 11 HG23 0.03 -0.00 0.07 -0.04 0.95 1.01 1lmmA20 ASN 12 H 0.29 0.76 -0.08 -0.55 8.53 8.96 1lmmA20 ASN 12 HA 0.04 -0.02 0.31 -0.75 4.76 4.33 1lmmA20 ASN 12 HB2 0.06 0.28 0.02 -0.04 2.88 3.19 1lmmA20 ASN 12 HB3 0.05 -0.01 -0.18 -0.04 2.79 2.61 1lmmA20 ASN 12 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1lmmA20 ASN 12 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1lmmA20 ARG 13 H -0.14 0.11 0.07 -0.55 8.46 7.93 1lmmA20 ARG 13 HA -0.16 0.02 0.36 -0.75 4.34 3.80 1lmmA20 ARG 13 HB2 -0.01 0.25 0.22 -0.04 1.90 2.33 1lmmA20 ARG 13 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 1lmmA20 ARG 13 HG2 -0.02 -0.11 -0.63 -0.04 1.67 0.87 1lmmA20 ARG 13 HG3 -0.02 0.11 -0.15 -0.04 1.67 1.56 1lmmA20 ARG 13 HD2 -0.08 -0.07 0.01 -0.04 3.22 3.04 1lmmA20 ARG 13 HD3 -0.04 0.05 -0.06 -0.04 3.22 3.13 1lmmA20 HIS 14 H -0.54 0.11 0.05 -0.55 8.41 7.48 1lmmA20 HIS 14 HA -0.02 0.17 0.38 -0.75 4.63 4.41 1lmmA20 HIS 14 HB2 -0.01 0.02 0.20 -0.04 3.26 3.43 1lmmA20 HIS 14 HB3 -0.02 0.03 0.12 -0.04 3.20 3.28 1lmmA20 HIS 14 HD2 -0.02 0.03 0.02 -0.04 6.97 6.96 1lmmA20 HIS 14 HE1 -0.02 -0.11 0.05 -0.04 7.75 7.63 1lmmA20 GLY 15 H 0.02 0.68 -0.32 -0.55 8.43 8.27 1lmmA20 GLY 15 HA2 0.02 0.08 0.36 -0.51 4.01 3.95 1lmmA20 GLY 15 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1lmmA20 ASP 16 H -0.02 -0.01 -0.11 -0.55 8.40 7.72 1lmmA20 ASP 16 HA -0.02 0.22 0.73 -0.75 4.63 4.81 1lmmA20 ASP 16 HB2 -0.03 -0.14 0.09 -0.04 2.71 2.59 1lmmA20 ASP 16 HB3 -0.02 0.05 0.21 -0.04 2.70 2.89 1lmmA20 CYS 17 H -0.02 0.05 -0.63 -0.55 8.50 7.36 1lmmA20 CYS 17 HA -0.02 0.07 0.29 -0.75 4.58 4.17 1lmmA20 CYS 17 HB2 -0.04 0.26 -0.10 -0.04 2.97 3.05 1lmmA20 CYS 17 HB3 -0.06 -0.19 -0.18 -0.04 2.97 2.50 1lmmA20 CYS 18 H -0.03 0.07 0.06 -0.55 8.50 8.05 1lmmA20 CYS 18 HA -0.02 0.16 0.43 -0.75 4.58 4.39 1lmmA20 CYS 18 HB2 -0.01 -0.11 0.23 -0.04 2.97 3.04 1lmmA20 CYS 18 HB3 -0.03 -0.06 0.21 -0.04 2.97 3.05 1lmmA20 GLU 19 H -0.04 0.11 0.05 -0.55 8.60 8.17 1lmmA20 GLU 19 HA -0.03 0.15 0.48 -0.75 4.29 4.14 1lmmA20 GLU 19 HB2 -0.02 0.06 0.11 -0.04 2.09 2.19 1lmmA20 GLU 19 HB3 -0.05 -0.04 0.19 -0.04 1.99 2.04 1lmmA20 GLU 19 HG2 -0.06 -0.09 0.11 -0.04 2.34 2.26 1lmmA20 GLU 19 HG3 -0.04 0.07 -0.08 -0.04 2.34 2.26 1lmmA20 GLY 20 H -0.03 0.67 0.23 -0.55 8.43 8.76 1lmmA20 GLY 20 HA2 -0.03 0.16 0.23 -0.51 4.01 3.86 1lmmA20 GLY 20 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 1lmmA20 LEU 21 H -0.07 -0.13 -1.12 -0.55 8.37 6.51 1lmmA20 LEU 21 HA -0.13 -0.00 0.48 -0.75 4.35 3.94 1lmmA20 LEU 21 HB2 -0.12 -0.07 -0.24 -0.04 1.64 1.17 1lmmA20 LEU 21 HB3 -0.22 -0.01 -0.53 -0.04 1.64 0.84 1lmmA20 LEU 21 HG -0.09 0.10 -0.36 -0.04 1.64 1.25 1lmmA20 LEU 21 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.67 1lmmA20 LEU 21 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.60 1lmmA20 GLU 22 H -0.18 0.69 0.30 -0.55 8.60 8.86 1lmmA20 GLU 22 HA -0.01 0.17 0.78 -0.75 4.29 4.48 1lmmA20 GLU 22 HB2 0.13 -0.03 0.06 -0.04 2.09 2.21 1lmmA20 GLU 22 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1lmmA20 GLU 22 HG2 -0.35 -0.04 -0.02 -0.04 2.34 1.90 1lmmA20 GLU 22 HG3 0.32 -0.02 -0.12 -0.04 2.34 2.48 1lmmA20 CYS 23 H 0.07 0.18 0.09 -0.55 8.50 8.29 1lmmA20 CYS 23 HA 0.01 0.24 0.83 -0.75 4.58 4.90 1lmmA20 CYS 23 HB2 0.05 0.02 0.03 -0.04 2.97 3.04 1lmmA20 CYS 23 HB3 0.03 -0.03 -0.10 -0.04 2.97 2.82 1lmmA20 TRP 24 H 0.15 0.88 0.28 -0.55 7.97 8.74 1lmmA20 TRP 24 HA -0.04 0.12 0.83 -0.75 4.62 4.78 1lmmA20 TRP 24 HB2 -0.05 0.06 0.09 -0.04 3.23 3.29 1lmmA20 TRP 24 HB3 -0.03 -0.01 -0.02 -0.04 3.23 3.13 1lmmA20 TRP 24 HD1 -0.04 0.01 -0.57 -0.04 7.22 6.57 1lmmA20 TRP 24 HE1 -0.04 0.00 -0.10 -0.04 10.20 10.03 1lmmA20 TRP 24 HE3 -0.03 -0.03 -0.06 -0.04 7.59 7.43 1lmmA20 TRP 24 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.35 1lmmA20 TRP 24 HZ3 -0.02 -0.03 -0.03 -0.04 7.13 7.01 1lmmA20 TRP 24 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 1lmmA20 LYS 25 H 0.05 0.22 0.10 -0.55 8.42 8.25 1lmmA20 LYS 25 HA 0.01 0.05 0.69 -0.75 4.32 4.33 1lmmA20 LYS 25 HB2 -0.04 -0.00 -0.03 -0.04 1.87 1.76 1lmmA20 LYS 25 HB3 -0.06 0.06 -0.09 -0.04 1.79 1.66 1lmmA20 LYS 25 HG2 -0.10 -0.04 -0.11 -0.04 1.46 1.17 1lmmA20 LYS 25 HG3 -0.00 -0.02 -0.20 -0.04 1.46 1.20 1lmmA20 LYS 25 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1lmmA20 LYS 25 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1lmmA20 LYS 25 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1lmmA20 LYS 25 HE3 0.02 0.19 0.04 -0.04 2.99 3.21 1lmmA20 ARG 26 H 0.02 0.52 0.06 -0.55 8.46 8.52 1lmmA20 ARG 26 HA -0.01 0.10 0.90 -0.75 4.34 4.58 1lmmA20 ARG 26 HB2 0.06 0.07 -0.03 -0.04 1.90 1.97 1lmmA20 ARG 26 HB3 0.06 0.08 0.03 -0.04 1.80 1.93 1lmmA20 ARG 26 HG2 0.04 -0.29 0.04 -0.04 1.67 1.42 1lmmA20 ARG 26 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 1lmmA20 ARG 26 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1lmmA20 ARG 26 HD3 0.06 0.08 -0.04 -0.04 3.22 3.28 1lmmA20 ARG 27 H -0.02 0.16 0.12 -0.55 8.46 8.17 1lmmA20 ARG 27 HA -0.01 0.06 0.29 -0.75 4.34 3.92 1lmmA20 ARG 27 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.89 1lmmA20 ARG 27 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1lmmA20 ARG 27 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.64 1lmmA20 ARG 27 HG3 -0.02 0.03 0.05 -0.04 1.67 1.68 1lmmA20 ARG 27 HD2 -0.05 0.05 0.05 -0.04 3.22 3.23 1lmmA20 ARG 27 HD3 -0.04 -0.04 0.09 -0.04 3.22 3.20 1lmmA20 ARG 28 H 0.02 -0.14 -0.58 -0.55 8.46 7.21 1lmmA20 ARG 28 HA 0.03 0.19 0.89 -0.75 4.34 4.69 1lmmA20 ARG 28 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 1lmmA20 ARG 28 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 1lmmA20 ARG 28 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.61 1lmmA20 ARG 28 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 1lmmA20 ARG 28 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 1lmmA20 ARG 28 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1lmmA20 SER 29 H 0.05 -0.09 0.05 -0.55 8.46 7.92 1lmmA20 SER 29 HA 0.09 0.06 0.44 -0.75 4.49 4.32 1lmmA20 SER 29 HB2 0.11 -0.03 0.12 -0.04 3.95 4.10 1lmmA20 SER 29 HB3 0.06 -0.00 0.11 -0.04 3.93 4.06 1lmmA20 PHE 30 H 0.23 0.02 0.12 -0.55 8.34 8.15 1lmmA20 PHE 30 HA 0.00 0.16 0.43 -0.75 4.62 4.46 1lmmA20 PHE 30 HB2 0.02 -0.00 0.15 -0.04 3.15 3.28 1lmmA20 PHE 30 HB3 0.02 0.04 0.11 -0.04 3.06 3.19 1lmmA20 PHE 30 HD2 0.01 0.05 0.05 -0.04 7.28 7.34 1lmmA20 PHE 30 HE2 0.00 0.01 0.04 -0.04 7.38 7.39 1lmmA20 PHE 30 HZ -0.00 0.01 0.03 -0.04 7.32 7.32 1lmmA20 GLU 31 H -0.22 0.08 0.17 -0.55 8.60 8.09 1lmmA20 GLU 31 HA 0.03 0.33 0.98 -0.75 4.29 4.87 1lmmA20 GLU 31 HB2 -0.10 0.04 -0.24 -0.04 2.09 1.74 1lmmA20 GLU 31 HB3 -0.10 -0.00 -0.08 -0.04 1.99 1.77 1lmmA20 GLU 31 HG2 -0.49 -0.02 0.01 -0.04 2.34 1.80 1lmmA20 GLU 31 HG3 -0.39 -0.17 0.06 -0.04 2.34 1.79 1lmmA20 VAL 32 H 0.07 0.57 0.11 -0.55 8.24 8.45 1lmmA20 VAL 32 HA 0.02 0.30 0.75 -0.75 4.13 4.45 1lmmA20 VAL 32 HB -0.01 0.06 0.04 -0.04 2.12 2.16 1lmmA20 VAL 32 HG13 0.10 -0.04 -0.43 -0.04 0.97 0.56 1lmmA20 VAL 32 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 1lmmA20 CYS 33 H -0.07 0.37 0.20 -0.55 8.50 8.46 1lmmA20 CYS 33 HA -0.13 0.27 0.85 -0.75 4.58 4.81 1lmmA20 CYS 33 HB2 -0.07 0.11 0.07 -0.04 2.97 3.04 1lmmA20 CYS 33 HB3 -0.17 -0.11 -0.10 -0.04 2.97 2.55 1lmmA20 VAL 34 H -0.33 0.75 0.30 -0.55 8.24 8.40 1lmmA20 VAL 34 HA -0.59 0.09 0.73 -0.75 4.13 3.61 1lmmA20 VAL 34 HB -0.79 0.02 -0.20 -0.04 2.12 1.12 1lmmA20 VAL 34 HG13 -1.85 -0.01 -0.10 -0.04 0.97 -1.03 1lmmA20 VAL 34 HG23 -0.85 0.04 -0.01 -0.04 0.95 0.09 1lmmA20 PRO 35 HA -0.19 0.03 0.44 -0.51 4.44 4.22 1lmmA20 PRO 35 HB2 -0.14 0.11 -0.02 -0.04 2.28 2.19 1lmmA20 PRO 35 HB3 -0.16 -0.02 0.13 -0.04 2.02 1.93 1lmmA20 PRO 35 HG2 -0.27 0.11 0.11 -0.04 2.03 1.94 1lmmA20 PRO 35 HG3 -0.23 0.01 0.09 -0.04 2.03 1.86 1lmmA20 PRO 35 HD2 -0.58 0.13 0.26 -0.04 3.68 3.45 1lmmA20 PRO 35 HD3 -0.43 0.07 0.16 -0.04 3.65 3.40 1lmmA20 LYS 36 H -0.11 0.19 0.17 -0.55 8.42 8.12 1lmmA20 LYS 36 HA -0.07 0.08 0.49 -0.75 4.32 4.08 1lmmA20 LYS 36 HB2 -0.05 0.12 0.18 -0.04 1.87 2.09 1lmmA20 LYS 36 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.67 1lmmA20 LYS 36 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.47 1lmmA20 LYS 36 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1lmmA20 LYS 36 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1lmmA20 LYS 36 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1lmmA20 LYS 36 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1lmmA20 LYS 36 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 1lmmA20 THR 37 H -0.06 -0.03 -0.06 -0.55 8.28 7.58 1lmmA20 THR 37 HA -0.02 0.10 0.41 -0.75 4.39 4.13 1lmmA20 THR 37 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 1lmmA20 THR 37 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 1lmmA20 PRO 38 HA -0.01 0.13 0.60 -0.51 4.44 4.64 1lmmA20 PRO 38 HB2 0.01 0.06 -0.08 -0.04 2.28 2.23 1lmmA20 PRO 38 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1lmmA20 PRO 38 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1lmmA20 PRO 38 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1lmmA20 PRO 38 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1lmmA20 PRO 38 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 1lmmA20 LYS 39 H -0.01 0.20 0.09 -0.55 8.42 8.15 1lmmA20 LYS 39 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1lmmA20 LYS 39 HB2 0.03 -0.01 0.21 -0.04 1.87 2.07 1lmmA20 LYS 39 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 1lmmA20 LYS 39 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1lmmA20 LYS 39 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1lmmA20 LYS 39 HD2 -0.07 0.13 0.09 -0.04 1.69 1.80 1lmmA20 LYS 39 HD3 0.01 -0.03 0.10 -0.04 1.68 1.72 1lmmA20 LYS 39 HE2 -0.05 0.00 0.05 -0.04 2.99 2.95 1lmmA20 LYS 39 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1lmmA20 THR 40 H 0.01 0.34 0.30 -0.55 8.28 8.38 1lmmA20 THR 40 HA 0.01 0.03 0.20 -0.75 4.39 3.88 1lmmA20 THR 40 HB 0.02 0.24 0.01 -0.04 4.32 4.54 1lmmA20 THR 40 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22