============================================================================= 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 -4.154 6.644 0.800 -99.200 -91.000 TRP6 7 1.020 -3.468 8.575 1.968 -99.200 -91.000 HIS 14 0.900 8.192 -6.642 1.048 -99.200 -91.000 TRP 24 1.040 0.728 -1.423 -7.420 -99.200 -91.000 TRP6 24 1.020 -0.724 0.237 -8.245 -99.200 -91.000 PHE 30 1.000 10.047 0.902 2.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA13 GLU 1 HA -0.02 -0.11 0.20 -0.75 4.29 3.61 1lmmA13 GLU 1 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1lmmA13 GLU 1 HB3 -0.02 0.06 -0.12 -0.04 1.99 1.88 1lmmA13 GLU 1 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1lmmA13 GLU 1 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 1lmmA13 ASP 2 H -0.02 0.05 0.06 -0.55 8.40 7.94 1lmmA13 ASP 2 HA -0.03 -0.03 0.44 -0.75 4.63 4.26 1lmmA13 ASP 2 HB2 -0.03 -0.05 0.16 -0.04 2.71 2.75 1lmmA13 ASP 2 HB3 -0.04 0.12 0.01 -0.04 2.70 2.74 1lmmA13 CYS 3 H -0.04 0.03 0.22 -0.55 8.50 8.16 1lmmA13 CYS 3 HA -0.04 0.12 0.35 -0.75 4.58 4.25 1lmmA13 CYS 3 HB2 -0.04 -0.03 0.17 -0.04 2.97 3.03 1lmmA13 CYS 3 HB3 -0.06 0.04 0.09 -0.04 2.97 3.00 1lmmA13 ILE 4 H -0.07 0.03 0.09 -0.55 8.25 7.76 1lmmA13 ILE 4 HA -0.09 0.17 0.41 -0.75 4.18 3.91 1lmmA13 ILE 4 HB -0.10 0.09 0.01 -0.04 1.89 1.84 1lmmA13 ILE 4 HG12 -0.09 -0.20 0.02 -0.04 1.49 1.19 1lmmA13 ILE 4 HG13 -0.09 -0.12 -0.03 -0.04 1.21 0.93 1lmmA13 ILE 4 HG23 -0.06 0.02 -0.08 -0.04 0.93 0.76 1lmmA13 ILE 4 HD13 -0.14 0.04 -0.50 -0.04 0.88 0.23 1lmmA13 PRO 5 HA -0.26 0.03 0.46 -0.51 4.44 4.16 1lmmA13 PRO 5 HB2 -0.33 0.06 -0.01 -0.04 2.28 1.96 1lmmA13 PRO 5 HB3 -0.27 0.02 0.06 -0.04 2.02 1.78 1lmmA13 PRO 5 HG2 -0.15 -0.00 0.06 -0.04 2.03 1.90 1lmmA13 PRO 5 HG3 -0.14 0.06 0.06 -0.04 2.03 1.97 1lmmA13 PRO 5 HD2 -0.14 0.08 0.11 -0.04 3.68 3.69 1lmmA13 PRO 5 HD3 -0.11 0.16 0.19 -0.04 3.65 3.84 1lmmA13 LYS 6 H -0.37 0.11 0.14 -0.55 8.42 7.75 1lmmA13 LYS 6 HA -0.23 -0.05 0.26 -0.75 4.32 3.55 1lmmA13 LYS 6 HB2 -0.49 0.01 0.05 -0.04 1.87 1.41 1lmmA13 LYS 6 HB3 0.12 0.01 0.04 -0.04 1.79 1.91 1lmmA13 LYS 6 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1lmmA13 LYS 6 HG3 -0.14 0.05 0.11 -0.04 1.46 1.44 1lmmA13 LYS 6 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1lmmA13 LYS 6 HD3 0.19 0.01 0.02 -0.04 1.68 1.86 1lmmA13 LYS 6 HE2 0.08 0.01 0.00 -0.04 2.99 3.05 1lmmA13 LYS 6 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1lmmA13 TRP 7 H -0.00 0.06 0.09 -0.55 7.97 7.57 1lmmA13 TRP 7 HA -0.08 0.31 0.49 -0.75 4.62 4.59 1lmmA13 TRP 7 HB2 -0.03 -0.03 0.20 -0.04 3.23 3.34 1lmmA13 TRP 7 HB3 -0.05 0.00 0.11 -0.04 3.23 3.26 1lmmA13 TRP 7 HD1 -0.05 -0.02 -0.13 -0.04 7.22 6.97 1lmmA13 TRP 7 HE1 -0.03 -0.03 -0.07 -0.04 10.20 10.03 1lmmA13 TRP 7 HE3 -0.01 -0.03 0.14 -0.04 7.59 7.65 1lmmA13 TRP 7 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1lmmA13 TRP 7 HZ3 -0.00 -0.04 0.03 -0.04 7.13 7.07 1lmmA13 TRP 7 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 1lmmA13 LYS 8 H -0.07 0.04 0.12 -0.55 8.42 7.96 1lmmA13 LYS 8 HA -0.01 0.12 0.69 -0.75 4.32 4.37 1lmmA13 LYS 8 HB2 -0.21 0.29 -0.08 -0.04 1.87 1.83 1lmmA13 LYS 8 HB3 -0.13 -0.13 0.11 -0.04 1.79 1.60 1lmmA13 LYS 8 HG2 -0.48 0.35 -0.47 -0.04 1.46 0.82 1lmmA13 LYS 8 HG3 -0.26 -0.11 -0.05 -0.04 1.46 1.00 1lmmA13 LYS 8 HD2 -0.05 -0.19 0.17 -0.04 1.69 1.58 1lmmA13 LYS 8 HD3 -0.00 0.27 0.29 -0.04 1.68 2.20 1lmmA13 LYS 8 HE2 -0.23 0.03 0.03 -0.04 2.99 2.78 1lmmA13 LYS 8 HE3 -0.11 -0.06 0.04 -0.04 2.99 2.82 1lmmA13 GLY 9 H -0.08 0.11 0.16 -0.55 8.43 8.08 1lmmA13 GLY 9 HA2 -0.23 0.32 0.36 -0.51 4.01 3.95 1lmmA13 GLY 9 HA3 -0.26 -0.02 0.36 -0.51 4.01 3.59 1lmmA13 CYS 10 H -0.44 0.07 0.01 -0.55 8.50 7.59 1lmmA13 CYS 10 HA -0.15 0.27 0.57 -0.75 4.58 4.51 1lmmA13 CYS 10 HB2 -0.25 -0.05 -0.06 -0.04 2.97 2.56 1lmmA13 CYS 10 HB3 -0.19 -0.01 -0.01 -0.04 2.97 2.72 1lmmA13 VAL 11 H -0.41 0.01 -0.25 -0.55 8.24 7.04 1lmmA13 VAL 11 HA 0.02 -0.04 0.32 -0.75 4.13 3.68 1lmmA13 VAL 11 HB -0.09 -0.03 0.11 -0.04 2.12 2.06 1lmmA13 VAL 11 HG13 -0.05 0.02 0.01 -0.04 0.97 0.90 1lmmA13 VAL 11 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 1lmmA13 ASN 12 H 0.07 0.02 0.27 -0.55 8.53 8.34 1lmmA13 ASN 12 HA 0.01 0.04 0.38 -0.75 4.76 4.43 1lmmA13 ASN 12 HB2 -0.03 0.17 -0.56 -0.04 2.88 2.41 1lmmA13 ASN 12 HB3 -0.02 -0.17 0.08 -0.04 2.79 2.64 1lmmA13 ASN 12 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 1lmmA13 ASN 12 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 1lmmA13 ARG 13 H 0.03 0.18 0.12 -0.55 8.46 8.23 1lmmA13 ARG 13 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1lmmA13 ARG 13 HB2 0.02 0.13 -0.11 -0.04 1.90 1.90 1lmmA13 ARG 13 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 1lmmA13 ARG 13 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1lmmA13 ARG 13 HG3 0.01 0.04 -0.25 -0.04 1.67 1.42 1lmmA13 ARG 13 HD2 0.00 0.04 -0.04 -0.04 3.22 3.17 1lmmA13 ARG 13 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1lmmA13 HIS 14 H 0.19 -0.14 -0.56 -0.55 8.41 7.35 1lmmA13 HIS 14 HA -0.02 0.01 0.23 -0.75 4.63 4.10 1lmmA13 HIS 14 HB2 0.01 -0.01 -0.35 -0.04 3.26 2.87 1lmmA13 HIS 14 HB3 0.01 0.06 0.21 -0.04 3.20 3.44 1lmmA13 HIS 14 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 1lmmA13 HIS 14 HE1 0.10 -0.04 -0.07 -0.04 7.75 7.70 1lmmA13 GLY 15 H 0.04 0.40 -0.36 -0.55 8.43 7.96 1lmmA13 GLY 15 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1lmmA13 GLY 15 HA3 0.02 0.12 0.49 -0.51 4.01 4.13 1lmmA13 ASP 16 H -0.01 0.12 0.14 -0.55 8.40 8.10 1lmmA13 ASP 16 HA -0.02 0.25 0.87 -0.75 4.63 4.99 1lmmA13 ASP 16 HB2 -0.01 0.13 0.01 -0.04 2.71 2.79 1lmmA13 ASP 16 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.68 1lmmA13 CYS 17 H -0.04 -0.04 -0.27 -0.55 8.50 7.60 1lmmA13 CYS 17 HA -0.07 0.01 0.27 -0.75 4.58 4.04 1lmmA13 CYS 17 HB2 -0.07 -0.03 -0.05 -0.04 2.97 2.78 1lmmA13 CYS 17 HB3 -0.07 0.15 -0.17 -0.04 2.97 2.84 1lmmA13 CYS 18 H -0.07 -0.01 0.04 -0.55 8.50 7.91 1lmmA13 CYS 18 HA -0.04 0.16 0.51 -0.75 4.58 4.46 1lmmA13 CYS 18 HB2 -0.06 -0.05 0.19 -0.04 2.97 3.01 1lmmA13 CYS 18 HB3 -0.06 -0.10 0.21 -0.04 2.97 2.98 1lmmA13 GLU 19 H -0.04 0.01 0.09 -0.55 8.60 8.11 1lmmA13 GLU 19 HA -0.03 0.18 0.38 -0.75 4.29 4.06 1lmmA13 GLU 19 HB2 -0.03 0.02 0.17 -0.04 2.09 2.21 1lmmA13 GLU 19 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 1lmmA13 GLU 19 HG2 -0.02 0.09 0.13 -0.04 2.34 2.50 1lmmA13 GLU 19 HG3 -0.02 0.06 0.08 -0.04 2.34 2.41 1lmmA13 GLY 20 H -0.03 0.09 0.09 -0.55 8.43 8.04 1lmmA13 GLY 20 HA2 -0.03 0.26 0.48 -0.51 4.01 4.22 1lmmA13 GLY 20 HA3 -0.02 -0.01 0.39 -0.51 4.01 3.85 1lmmA13 LEU 21 H -0.06 0.23 -1.03 -0.55 8.37 6.96 1lmmA13 LEU 21 HA -0.10 0.00 0.49 -0.75 4.35 3.99 1lmmA13 LEU 21 HB2 -0.11 0.00 -0.24 -0.04 1.64 1.25 1lmmA13 LEU 21 HB3 -0.13 0.06 -0.60 -0.04 1.64 0.93 1lmmA13 LEU 21 HG -0.06 -0.15 -0.18 -0.04 1.64 1.21 1lmmA13 LEU 21 HD13 -0.07 0.08 -0.26 -0.04 0.93 0.63 1lmmA13 LEU 21 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.70 1lmmA13 GLU 22 H -0.20 0.39 0.25 -0.55 8.60 8.50 1lmmA13 GLU 22 HA -0.07 0.18 0.69 -0.75 4.29 4.33 1lmmA13 GLU 22 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1lmmA13 GLU 22 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1lmmA13 GLU 22 HG2 -0.50 0.06 0.14 -0.04 2.34 1.99 1lmmA13 GLU 22 HG3 -0.29 -0.02 -0.08 -0.04 2.34 1.91 1lmmA13 CYS 23 H -0.03 0.20 0.13 -0.55 8.50 8.25 1lmmA13 CYS 23 HA -0.14 0.20 0.95 -0.75 4.58 4.83 1lmmA13 CYS 23 HB2 -0.07 0.07 0.07 -0.04 2.97 3.00 1lmmA13 CYS 23 HB3 -0.10 -0.05 -0.07 -0.04 2.97 2.70 1lmmA13 TRP 24 H 0.01 0.83 0.26 -0.55 7.97 8.53 1lmmA13 TRP 24 HA -0.02 0.12 0.84 -0.75 4.62 4.81 1lmmA13 TRP 24 HB2 0.00 0.06 0.13 -0.04 3.23 3.38 1lmmA13 TRP 24 HB3 0.00 0.01 -0.02 -0.04 3.23 3.18 1lmmA13 TRP 24 HD1 -0.01 0.08 -0.35 -0.04 7.22 6.90 1lmmA13 TRP 24 HE1 -0.00 -0.01 -0.09 -0.04 10.20 10.06 1lmmA13 TRP 24 HE3 0.01 -0.01 -0.07 -0.04 7.59 7.48 1lmmA13 TRP 24 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.36 1lmmA13 TRP 24 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1lmmA13 TRP 24 HH2 0.00 0.01 -0.03 -0.04 7.19 7.12 1lmmA13 LYS 25 H 0.13 0.24 0.12 -0.55 8.42 8.35 1lmmA13 LYS 25 HA 0.09 -0.06 0.61 -0.75 4.32 4.19 1lmmA13 LYS 25 HB2 0.06 0.01 -0.02 -0.04 1.87 1.89 1lmmA13 LYS 25 HB3 0.09 0.06 -0.08 -0.04 1.79 1.82 1lmmA13 LYS 25 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1lmmA13 LYS 25 HG3 -0.04 -0.10 -0.15 -0.04 1.46 1.12 1lmmA13 LYS 25 HD2 0.03 0.21 0.08 -0.04 1.69 1.97 1lmmA13 LYS 25 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 1lmmA13 LYS 25 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1lmmA13 LYS 25 HE3 -0.02 0.05 0.03 -0.04 2.99 3.02 1lmmA13 ARG 26 H 0.12 0.45 0.13 -0.55 8.46 8.60 1lmmA13 ARG 26 HA 0.05 0.08 0.87 -0.75 4.34 4.59 1lmmA13 ARG 26 HB2 0.10 0.38 0.03 -0.04 1.90 2.37 1lmmA13 ARG 26 HB3 0.06 -0.24 -0.01 -0.04 1.80 1.57 1lmmA13 ARG 26 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.60 1lmmA13 ARG 26 HG3 0.11 0.06 -0.26 -0.04 1.67 1.54 1lmmA13 ARG 26 HD2 0.11 0.04 -0.16 -0.04 3.22 3.18 1lmmA13 ARG 26 HD3 0.09 -0.08 -0.08 -0.04 3.22 3.10 1lmmA13 ARG 27 H 0.03 0.16 0.10 -0.55 8.46 8.20 1lmmA13 ARG 27 HA 0.04 0.05 0.29 -0.75 4.34 3.97 1lmmA13 ARG 27 HB2 0.01 -0.01 0.13 -0.04 1.90 2.00 1lmmA13 ARG 27 HB3 0.02 -0.02 0.00 -0.04 1.80 1.75 1lmmA13 ARG 27 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1lmmA13 ARG 27 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 1lmmA13 ARG 27 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1lmmA13 ARG 27 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 1lmmA13 ARG 28 H 0.04 -0.12 -0.55 -0.55 8.46 7.27 1lmmA13 ARG 28 HA 0.02 0.11 0.65 -0.75 4.34 4.37 1lmmA13 ARG 28 HB2 0.03 -0.11 0.14 -0.04 1.90 1.92 1lmmA13 ARG 28 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 1lmmA13 ARG 28 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.53 1lmmA13 ARG 28 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 1lmmA13 ARG 28 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1lmmA13 ARG 28 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 1lmmA13 SER 29 H 0.05 -0.06 0.05 -0.55 8.46 7.95 1lmmA13 SER 29 HA 0.04 0.07 0.44 -0.75 4.49 4.29 1lmmA13 SER 29 HB2 0.06 -0.02 0.12 -0.04 3.95 4.07 1lmmA13 SER 29 HB3 0.09 0.06 0.07 -0.04 3.93 4.11 1lmmA13 PHE 30 H 0.20 0.01 0.12 -0.55 8.34 8.12 1lmmA13 PHE 30 HA 0.04 0.16 0.44 -0.75 4.62 4.51 1lmmA13 PHE 30 HB2 0.03 0.01 0.19 -0.04 3.15 3.35 1lmmA13 PHE 30 HB3 0.04 0.11 0.21 -0.04 3.06 3.37 1lmmA13 PHE 30 HD2 0.04 0.10 0.09 -0.04 7.28 7.47 1lmmA13 PHE 30 HE2 0.06 0.04 0.02 -0.04 7.38 7.46 1lmmA13 PHE 30 HZ 0.05 0.01 0.02 -0.04 7.32 7.36 1lmmA13 GLU 31 H -0.13 -0.01 0.18 -0.55 8.60 8.09 1lmmA13 GLU 31 HA 0.09 0.20 0.96 -0.75 4.29 4.78 1lmmA13 GLU 31 HB2 -0.21 -0.20 -0.03 -0.04 2.09 1.61 1lmmA13 GLU 31 HB3 -0.04 0.06 -0.13 -0.04 1.99 1.83 1lmmA13 GLU 31 HG2 0.13 0.08 -0.15 -0.04 2.34 2.36 1lmmA13 GLU 31 HG3 0.17 -0.07 -0.03 -0.04 2.34 2.37 1lmmA13 VAL 32 H 0.03 0.37 -0.03 -0.55 8.24 8.07 1lmmA13 VAL 32 HA -0.04 0.28 0.47 -0.75 4.13 4.09 1lmmA13 VAL 32 HB 0.13 0.02 -0.06 -0.04 2.12 2.17 1lmmA13 VAL 32 HG13 0.09 0.05 -0.15 -0.04 0.97 0.92 1lmmA13 VAL 32 HG23 0.09 0.01 -0.43 -0.04 0.95 0.58 1lmmA13 CYS 33 H -0.07 0.44 0.21 -0.55 8.50 8.54 1lmmA13 CYS 33 HA -0.18 0.21 0.82 -0.75 4.58 4.68 1lmmA13 CYS 33 HB2 -0.12 0.16 0.04 -0.04 2.97 3.01 1lmmA13 CYS 33 HB3 -0.12 -0.09 -0.10 -0.04 2.97 2.61 1lmmA13 VAL 34 H -0.31 0.67 0.22 -0.55 8.24 8.26 1lmmA13 VAL 34 HA -0.18 0.11 0.81 -0.75 4.13 4.12 1lmmA13 VAL 34 HB -0.65 0.11 -0.04 -0.04 2.12 1.51 1lmmA13 VAL 34 HG13 -0.41 0.01 -0.11 -0.04 0.97 0.41 1lmmA13 VAL 34 HG23 -1.59 0.05 -0.02 -0.04 0.95 -0.65 1lmmA13 PRO 35 HA -0.08 -0.11 0.39 -0.51 4.44 4.13 1lmmA13 PRO 35 HB2 -0.03 0.25 -0.10 -0.04 2.28 2.36 1lmmA13 PRO 35 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.97 1lmmA13 PRO 35 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 1lmmA13 PRO 35 HG3 0.05 0.02 0.05 -0.04 2.03 2.10 1lmmA13 PRO 35 HD2 -0.04 0.14 0.23 -0.04 3.68 3.98 1lmmA13 PRO 35 HD3 -0.00 0.02 0.11 -0.04 3.65 3.73 1lmmA13 LYS 36 H -0.06 -0.02 0.06 -0.55 8.42 7.85 1lmmA13 LYS 36 HA -0.04 0.11 0.46 -0.75 4.32 4.09 1lmmA13 LYS 36 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1lmmA13 LYS 36 HB3 -0.02 0.11 0.10 -0.04 1.79 1.94 1lmmA13 LYS 36 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.27 1lmmA13 LYS 36 HG3 -0.03 -0.07 0.13 -0.04 1.46 1.45 1lmmA13 LYS 36 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1lmmA13 LYS 36 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1lmmA13 LYS 36 HE2 -0.01 0.05 0.05 -0.04 2.99 3.05 1lmmA13 LYS 36 HE3 -0.02 0.05 0.08 -0.04 2.99 3.06 1lmmA13 THR 37 H -0.01 -0.03 0.07 -0.55 8.28 7.76 1lmmA13 THR 37 HA 0.00 0.10 0.45 -0.75 4.39 4.18 1lmmA13 THR 37 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 1lmmA13 THR 37 HG23 -0.01 -0.03 0.03 -0.04 1.22 1.17 1lmmA13 PRO 38 HA 0.00 0.13 0.34 -0.51 4.44 4.40 1lmmA13 PRO 38 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 1lmmA13 PRO 38 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1lmmA13 PRO 38 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1lmmA13 PRO 38 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1lmmA13 PRO 38 HD2 0.00 0.10 0.03 -0.04 3.68 3.77 1lmmA13 PRO 38 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1lmmA13 LYS 39 H 0.00 0.09 0.08 -0.55 8.42 8.04 1lmmA13 LYS 39 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1lmmA13 LYS 39 HB2 0.00 -0.05 0.18 -0.04 1.87 1.96 1lmmA13 LYS 39 HB3 0.01 0.10 0.03 -0.04 1.79 1.88 1lmmA13 LYS 39 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1lmmA13 LYS 39 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 1lmmA13 LYS 39 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1lmmA13 LYS 39 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1lmmA13 LYS 39 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1lmmA13 LYS 39 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1lmmA13 THR 40 H 0.00 0.07 0.16 -0.55 8.28 7.96 1lmmA13 THR 40 HA 0.00 0.13 0.27 -0.75 4.39 4.04 1lmmA13 THR 40 HB -0.00 0.07 0.05 -0.04 4.32 4.39 1lmmA13 THR 40 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24