============================================================================= 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 -1.872 7.328 -2.532 -99.200 -91.000 TRP6 7 1.020 -0.330 7.561 -4.301 -99.200 -91.000 HIS 14 0.900 5.124 -7.553 3.083 -99.200 -91.000 TRP 24 1.040 0.728 -2.285 -7.325 -99.200 -91.000 TRP6 24 1.020 -0.522 -1.015 -8.864 -99.200 -91.000 PHE 30 1.000 11.521 0.100 0.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmmA15 GLU 1 HA 0.00 -0.11 0.20 -0.75 4.29 3.63 1lmmA15 GLU 1 HB2 0.00 -0.02 0.01 -0.04 2.09 2.05 1lmmA15 GLU 1 HB3 0.00 0.04 -0.08 -0.04 1.99 1.92 1lmmA15 GLU 1 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1lmmA15 GLU 1 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1lmmA15 ASP 2 H 0.01 0.05 0.06 -0.55 8.40 7.96 1lmmA15 ASP 2 HA 0.01 -0.02 0.43 -0.75 4.63 4.29 1lmmA15 ASP 2 HB2 0.01 -0.05 0.14 -0.04 2.71 2.77 1lmmA15 ASP 2 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 1lmmA15 CYS 3 H 0.01 0.03 0.19 -0.55 8.50 8.18 1lmmA15 CYS 3 HA 0.00 0.10 0.38 -0.75 4.58 4.31 1lmmA15 CYS 3 HB2 0.00 -0.04 0.15 -0.04 2.97 3.04 1lmmA15 CYS 3 HB3 0.00 0.05 0.01 -0.04 2.97 2.99 1lmmA15 ILE 4 H 0.00 0.10 0.16 -0.55 8.25 7.96 1lmmA15 ILE 4 HA 0.02 0.13 0.42 -0.75 4.18 4.00 1lmmA15 ILE 4 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1lmmA15 ILE 4 HG12 -0.00 0.21 0.00 -0.04 1.49 1.66 1lmmA15 ILE 4 HG13 -0.00 -0.14 0.18 -0.04 1.21 1.20 1lmmA15 ILE 4 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1lmmA15 ILE 4 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1lmmA15 PRO 5 HA 0.07 0.08 0.38 -0.51 4.44 4.45 1lmmA15 PRO 5 HB2 0.11 -0.13 -0.05 -0.04 2.28 2.17 1lmmA15 PRO 5 HB3 0.10 0.06 0.06 -0.04 2.02 2.20 1lmmA15 PRO 5 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 1lmmA15 PRO 5 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 1lmmA15 PRO 5 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1lmmA15 PRO 5 HD3 0.03 0.23 0.22 -0.04 3.65 4.10 1lmmA15 LYS 6 H 0.12 0.16 0.10 -0.55 8.42 8.25 1lmmA15 LYS 6 HA -0.07 0.18 0.66 -0.75 4.32 4.33 1lmmA15 LYS 6 HB2 -0.18 0.05 0.25 -0.04 1.87 1.94 1lmmA15 LYS 6 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1lmmA15 LYS 6 HG2 0.14 -0.05 0.09 -0.04 1.46 1.60 1lmmA15 LYS 6 HG3 0.25 0.04 0.02 -0.04 1.46 1.73 1lmmA15 LYS 6 HD2 -0.02 0.04 0.09 -0.04 1.69 1.76 1lmmA15 LYS 6 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1lmmA15 LYS 6 HE2 0.14 -0.01 0.02 -0.04 2.99 3.09 1lmmA15 LYS 6 HE3 0.27 0.02 0.02 -0.04 2.99 3.25 1lmmA15 TRP 7 H 0.15 0.07 -0.67 -0.55 7.97 6.98 1lmmA15 TRP 7 HA 0.03 0.21 0.48 -0.75 4.62 4.58 1lmmA15 TRP 7 HB2 0.01 -0.09 -0.13 -0.04 3.23 2.98 1lmmA15 TRP 7 HB3 0.02 -0.02 0.16 -0.04 3.23 3.35 1lmmA15 TRP 7 HD1 -0.00 -0.17 -0.25 -0.04 7.22 6.76 1lmmA15 TRP 7 HE1 0.00 -0.04 0.01 -0.04 10.20 10.13 1lmmA15 TRP 7 HE3 0.04 -0.05 0.03 -0.04 7.59 7.57 1lmmA15 TRP 7 HZ2 0.04 -0.01 0.02 -0.04 7.44 7.44 1lmmA15 TRP 7 HZ3 0.05 -0.05 -0.00 -0.04 7.13 7.08 1lmmA15 TRP 7 HH2 0.06 -0.02 0.01 -0.04 7.19 7.19 1lmmA15 LYS 8 H 0.08 0.20 0.03 -0.55 8.42 8.18 1lmmA15 LYS 8 HA 0.14 0.21 0.91 -0.75 4.32 4.82 1lmmA15 LYS 8 HB2 0.08 -0.01 0.12 -0.04 1.87 2.02 1lmmA15 LYS 8 HB3 0.10 0.00 -0.04 -0.04 1.79 1.80 1lmmA15 LYS 8 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 1lmmA15 LYS 8 HG3 0.06 0.06 0.04 -0.04 1.46 1.58 1lmmA15 LYS 8 HD2 0.05 -0.17 -0.55 -0.04 1.69 0.98 1lmmA15 LYS 8 HD3 0.06 0.09 -0.11 -0.04 1.68 1.68 1lmmA15 LYS 8 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1lmmA15 LYS 8 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1lmmA15 GLY 9 H 0.10 0.11 0.13 -0.55 8.43 8.22 1lmmA15 GLY 9 HA2 0.12 0.33 0.48 -0.51 4.01 4.43 1lmmA15 GLY 9 HA3 0.13 -0.01 0.35 -0.51 4.01 3.98 1lmmA15 CYS 10 H 0.10 0.72 0.32 -0.55 8.50 9.09 1lmmA15 CYS 10 HA 0.08 0.17 0.88 -0.75 4.58 4.96 1lmmA15 CYS 10 HB2 0.08 -0.13 0.16 -0.04 2.97 3.05 1lmmA15 CYS 10 HB3 0.04 0.03 -0.05 -0.04 2.97 2.94 1lmmA15 VAL 11 H 0.14 0.15 -0.16 -0.55 8.24 7.82 1lmmA15 VAL 11 HA -0.00 0.20 0.80 -0.75 4.13 4.37 1lmmA15 VAL 11 HB 0.30 0.01 0.23 -0.04 2.12 2.61 1lmmA15 VAL 11 HG13 0.16 0.03 0.03 -0.04 0.97 1.15 1lmmA15 VAL 11 HG23 0.13 0.01 0.01 -0.04 0.95 1.05 1lmmA15 ASN 12 H -0.00 0.17 -0.29 -0.55 8.53 7.86 1lmmA15 ASN 12 HA -0.03 0.13 0.38 -0.75 4.76 4.48 1lmmA15 ASN 12 HB2 0.02 0.24 -0.06 -0.04 2.88 3.04 1lmmA15 ASN 12 HB3 0.03 -0.16 -0.11 -0.04 2.79 2.52 1lmmA15 ASN 12 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1lmmA15 ASN 12 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1lmmA15 ARG 13 H 0.05 0.06 0.01 -0.55 8.46 8.03 1lmmA15 ARG 13 HA 0.04 0.21 0.54 -0.75 4.34 4.37 1lmmA15 ARG 13 HB2 0.05 -0.06 0.12 -0.04 1.90 1.96 1lmmA15 ARG 13 HB3 0.05 -0.06 -0.10 -0.04 1.80 1.65 1lmmA15 ARG 13 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 1lmmA15 ARG 13 HG3 0.03 0.03 -0.03 -0.04 1.67 1.66 1lmmA15 ARG 13 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 1lmmA15 ARG 13 HD3 0.02 0.06 -0.01 -0.04 3.22 3.24 1lmmA15 HIS 14 H 0.16 -0.03 0.00 -0.55 8.41 8.00 1lmmA15 HIS 14 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1lmmA15 HIS 14 HB2 0.01 0.06 -0.51 -0.04 3.26 2.78 1lmmA15 HIS 14 HB3 0.01 0.07 0.20 -0.04 3.20 3.43 1lmmA15 HIS 14 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1lmmA15 HIS 14 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1lmmA15 GLY 15 H 0.01 -0.00 0.11 -0.55 8.43 8.00 1lmmA15 GLY 15 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 1lmmA15 GLY 15 HA3 0.00 0.32 0.88 -0.51 4.01 4.70 1lmmA15 ASP 16 H 0.03 -0.06 -0.17 -0.55 8.40 7.65 1lmmA15 ASP 16 HA 0.01 0.19 0.39 -0.75 4.63 4.46 1lmmA15 ASP 16 HB2 0.03 -0.18 0.04 -0.04 2.71 2.55 1lmmA15 ASP 16 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 1lmmA15 CYS 17 H -0.01 -0.20 -0.48 -0.55 8.50 7.26 1lmmA15 CYS 17 HA -0.02 -0.05 0.26 -0.75 4.58 4.02 1lmmA15 CYS 17 HB2 -0.05 0.18 -0.09 -0.04 2.97 2.97 1lmmA15 CYS 17 HB3 -0.06 -0.07 -0.13 -0.04 2.97 2.67 1lmmA15 CYS 18 H -0.03 0.03 0.09 -0.55 8.50 8.05 1lmmA15 CYS 18 HA -0.01 0.13 0.46 -0.75 4.58 4.40 1lmmA15 CYS 18 HB2 -0.01 -0.06 0.21 -0.04 2.97 3.07 1lmmA15 CYS 18 HB3 -0.03 -0.08 0.21 -0.04 2.97 3.03 1lmmA15 GLU 19 H -0.04 0.01 0.06 -0.55 8.60 8.09 1lmmA15 GLU 19 HA -0.03 0.16 0.37 -0.75 4.29 4.04 1lmmA15 GLU 19 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.99 1lmmA15 GLU 19 HB3 -0.04 -0.02 0.17 -0.04 1.99 2.06 1lmmA15 GLU 19 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1lmmA15 GLU 19 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.33 1lmmA15 GLY 20 H -0.05 0.10 0.07 -0.55 8.43 8.00 1lmmA15 GLY 20 HA2 -0.06 0.25 0.46 -0.51 4.01 4.15 1lmmA15 GLY 20 HA3 -0.06 -0.02 0.39 -0.51 4.01 3.81 1lmmA15 LEU 21 H -0.09 0.41 -1.03 -0.55 8.37 7.13 1lmmA15 LEU 21 HA -0.19 0.00 0.34 -0.75 4.35 3.76 1lmmA15 LEU 21 HB2 -0.12 -0.03 -0.28 -0.04 1.64 1.16 1lmmA15 LEU 21 HB3 -0.19 -0.04 -0.62 -0.04 1.64 0.75 1lmmA15 LEU 21 HG -0.09 -0.15 -0.34 -0.04 1.64 1.01 1lmmA15 LEU 21 HD13 -0.06 0.04 -0.25 -0.04 0.93 0.62 1lmmA15 LEU 21 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 1lmmA15 GLU 22 H -0.32 0.76 0.28 -0.55 8.60 8.76 1lmmA15 GLU 22 HA -0.13 0.16 0.89 -0.75 4.29 4.46 1lmmA15 GLU 22 HB2 -0.29 0.05 0.08 -0.04 2.09 1.89 1lmmA15 GLU 22 HB3 -0.11 0.06 -0.09 -0.04 1.99 1.80 1lmmA15 GLU 22 HG2 -0.09 0.08 -0.14 -0.04 2.34 2.15 1lmmA15 GLU 22 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1lmmA15 CYS 23 H -0.06 0.15 0.10 -0.55 8.50 8.14 1lmmA15 CYS 23 HA -0.03 0.06 0.36 -0.75 4.58 4.21 1lmmA15 CYS 23 HB2 -0.04 0.01 0.11 -0.04 2.97 3.01 1lmmA15 CYS 23 HB3 0.04 0.01 -0.17 -0.04 2.97 2.81 1lmmA15 TRP 24 H 0.09 0.97 0.31 -0.55 7.97 8.79 1lmmA15 TRP 24 HA -0.09 0.11 0.94 -0.75 4.62 4.83 1lmmA15 TRP 24 HB2 -0.16 0.10 0.06 -0.04 3.23 3.20 1lmmA15 TRP 24 HB3 -0.12 0.06 -0.06 -0.04 3.23 3.07 1lmmA15 TRP 24 HD1 -0.08 0.24 -0.32 -0.04 7.22 7.01 1lmmA15 TRP 24 HE1 -0.06 -0.04 -0.07 -0.04 10.20 9.99 1lmmA15 TRP 24 HE3 -0.14 0.00 -0.04 -0.04 7.59 7.37 1lmmA15 TRP 24 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.30 1lmmA15 TRP 24 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 1lmmA15 TRP 24 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1lmmA15 LYS 25 H -0.05 0.13 0.12 -0.55 8.42 8.07 1lmmA15 LYS 25 HA -0.06 0.02 0.57 -0.75 4.32 4.09 1lmmA15 LYS 25 HB2 -0.11 -0.01 0.01 -0.04 1.87 1.72 1lmmA15 LYS 25 HB3 -0.10 0.09 -0.05 -0.04 1.79 1.69 1lmmA15 LYS 25 HG2 -0.14 -0.03 -0.09 -0.04 1.46 1.16 1lmmA15 LYS 25 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.33 1lmmA15 LYS 25 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.54 1lmmA15 LYS 25 HD3 -0.09 0.02 -0.04 -0.04 1.68 1.53 1lmmA15 LYS 25 HE2 -0.15 0.05 -0.05 -0.04 2.99 2.79 1lmmA15 LYS 25 HE3 -0.15 -0.03 -0.05 -0.04 2.99 2.71 1lmmA15 ARG 26 H -0.01 0.42 0.09 -0.55 8.46 8.41 1lmmA15 ARG 26 HA 0.03 0.08 0.92 -0.75 4.34 4.62 1lmmA15 ARG 26 HB2 0.09 0.00 -0.12 -0.04 1.90 1.83 1lmmA15 ARG 26 HB3 0.10 0.23 -0.11 -0.04 1.80 1.98 1lmmA15 ARG 26 HG2 0.14 -0.26 -0.02 -0.04 1.67 1.48 1lmmA15 ARG 26 HG3 0.11 -0.10 0.10 -0.04 1.67 1.74 1lmmA15 ARG 26 HD2 0.23 0.03 -0.08 -0.04 3.22 3.36 1lmmA15 ARG 26 HD3 0.33 -0.04 -0.01 -0.04 3.22 3.46 1lmmA15 ARG 27 H 0.03 0.10 0.10 -0.55 8.46 8.15 1lmmA15 ARG 27 HA 0.02 0.06 0.34 -0.75 4.34 4.01 1lmmA15 ARG 27 HB2 0.04 -0.11 0.14 -0.04 1.90 1.93 1lmmA15 ARG 27 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1lmmA15 ARG 27 HG2 -0.00 0.01 0.08 -0.04 1.67 1.72 1lmmA15 ARG 27 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 1lmmA15 ARG 27 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1lmmA15 ARG 27 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 1lmmA15 ARG 28 H 0.07 -0.05 -0.07 -0.55 8.46 7.86 1lmmA15 ARG 28 HA 0.06 0.12 0.57 -0.75 4.34 4.33 1lmmA15 ARG 28 HB2 0.07 -0.05 0.15 -0.04 1.90 2.02 1lmmA15 ARG 28 HB3 0.07 -0.01 0.07 -0.04 1.80 1.88 1lmmA15 ARG 28 HG2 0.04 0.04 0.02 -0.04 1.67 1.72 1lmmA15 ARG 28 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1lmmA15 ARG 28 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1lmmA15 ARG 28 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 1lmmA15 SER 29 H 0.11 -0.06 -0.00 -0.55 8.46 7.96 1lmmA15 SER 29 HA 0.12 0.05 0.40 -0.75 4.49 4.31 1lmmA15 SER 29 HB2 0.16 0.00 -0.05 -0.04 3.95 4.02 1lmmA15 SER 29 HB3 0.13 -0.01 0.06 -0.04 3.93 4.08 1lmmA15 PHE 30 H 0.25 0.00 0.07 -0.55 8.34 8.10 1lmmA15 PHE 30 HA 0.03 0.22 0.41 -0.75 4.62 4.53 1lmmA15 PHE 30 HB2 0.03 0.02 0.16 -0.04 3.15 3.32 1lmmA15 PHE 30 HB3 0.04 -0.03 0.17 -0.04 3.06 3.20 1lmmA15 PHE 30 HD2 0.02 0.03 0.07 -0.04 7.28 7.37 1lmmA15 PHE 30 HE2 0.01 0.03 0.04 -0.04 7.38 7.41 1lmmA15 PHE 30 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 1lmmA15 GLU 31 H -0.29 0.08 0.13 -0.55 8.60 7.98 1lmmA15 GLU 31 HA -0.05 0.27 0.87 -0.75 4.29 4.62 1lmmA15 GLU 31 HB2 -0.32 0.02 -0.06 -0.04 2.09 1.68 1lmmA15 GLU 31 HB3 -0.21 -0.11 0.04 -0.04 1.99 1.68 1lmmA15 GLU 31 HG2 0.01 -0.07 -0.50 -0.04 2.34 1.74 1lmmA15 GLU 31 HG3 -0.01 0.02 -0.79 -0.04 2.34 1.52 1lmmA15 VAL 32 H 0.03 0.84 0.28 -0.55 8.24 8.84 1lmmA15 VAL 32 HA 0.04 0.10 0.99 -0.75 4.13 4.51 1lmmA15 VAL 32 HB -0.02 0.01 -0.17 -0.04 2.12 1.90 1lmmA15 VAL 32 HG13 0.12 -0.02 -0.78 -0.04 0.97 0.25 1lmmA15 VAL 32 HG23 -0.09 0.06 -0.16 -0.04 0.95 0.72 1lmmA15 CYS 33 H -0.03 0.25 0.10 -0.55 8.50 8.27 1lmmA15 CYS 33 HA -0.13 0.16 0.44 -0.75 4.58 4.31 1lmmA15 CYS 33 HB2 -0.04 -0.05 0.00 -0.04 2.97 2.84 1lmmA15 CYS 33 HB3 -0.10 0.02 -0.16 -0.04 2.97 2.68 1lmmA15 VAL 34 H -0.33 0.60 0.23 -0.55 8.24 8.19 1lmmA15 VAL 34 HA -0.37 0.16 0.74 -0.75 4.13 3.90 1lmmA15 VAL 34 HB -0.52 0.06 -0.18 -0.04 2.12 1.44 1lmmA15 VAL 34 HG13 -1.27 0.06 -0.01 -0.04 0.97 -0.29 1lmmA15 VAL 34 HG23 -0.53 0.04 0.01 -0.04 0.95 0.43 1lmmA15 PRO 35 HA -0.18 -0.11 0.28 -0.51 4.44 3.92 1lmmA15 PRO 35 HB2 -0.12 0.10 -0.21 -0.04 2.28 2.01 1lmmA15 PRO 35 HB3 -0.11 -0.05 0.02 -0.04 2.02 1.85 1lmmA15 PRO 35 HG2 -0.17 0.10 0.08 -0.04 2.03 2.00 1lmmA15 PRO 35 HG3 -0.09 0.01 0.07 -0.04 2.03 1.98 1lmmA15 PRO 35 HD2 -0.29 0.20 0.28 -0.04 3.68 3.83 1lmmA15 PRO 35 HD3 -0.17 0.06 0.14 -0.04 3.65 3.64 1lmmA15 LYS 36 H -0.16 0.04 -0.02 -0.55 8.42 7.72 1lmmA15 LYS 36 HA -0.24 0.13 0.45 -0.75 4.32 3.91 1lmmA15 LYS 36 HB2 -0.08 -0.02 0.17 -0.04 1.87 1.89 1lmmA15 LYS 36 HB3 -0.12 0.09 0.14 -0.04 1.79 1.86 1lmmA15 LYS 36 HG2 -0.10 0.23 0.01 -0.04 1.46 1.55 1lmmA15 LYS 36 HG3 -0.08 -0.05 0.10 -0.04 1.46 1.39 1lmmA15 LYS 36 HD2 -0.05 -0.02 0.09 -0.04 1.69 1.66 1lmmA15 LYS 36 HD3 -0.06 0.12 0.10 -0.04 1.68 1.80 1lmmA15 LYS 36 HE2 -0.04 0.01 0.07 -0.04 2.99 2.99 1lmmA15 LYS 36 HE3 -0.05 -0.08 0.05 -0.04 2.99 2.87 1lmmA15 THR 37 H -0.07 0.05 0.07 -0.55 8.28 7.78 1lmmA15 THR 37 HA -0.04 0.14 0.48 -0.75 4.39 4.23 1lmmA15 THR 37 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 1lmmA15 THR 37 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.10 1lmmA15 PRO 38 HA -0.04 -0.03 0.41 -0.51 4.44 4.27 1lmmA15 PRO 38 HB2 -0.00 0.11 0.01 -0.04 2.28 2.35 1lmmA15 PRO 38 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1lmmA15 PRO 38 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1lmmA15 PRO 38 HG3 -0.05 0.17 0.10 -0.04 2.03 2.20 1lmmA15 PRO 38 HD2 -0.01 0.02 0.21 -0.04 3.68 3.87 1lmmA15 PRO 38 HD3 -0.04 0.32 0.43 -0.04 3.65 4.32 1lmmA15 LYS 39 H -0.01 0.03 0.13 -0.55 8.42 8.02 1lmmA15 LYS 39 HA -0.01 0.09 0.34 -0.75 4.32 3.99 1lmmA15 LYS 39 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 1lmmA15 LYS 39 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 1lmmA15 LYS 39 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 1lmmA15 LYS 39 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1lmmA15 LYS 39 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 1lmmA15 LYS 39 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1lmmA15 LYS 39 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1lmmA15 LYS 39 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1lmmA15 THR 40 H -0.00 0.14 0.06 -0.55 8.28 7.93 1lmmA15 THR 40 HA 0.01 0.28 0.72 -0.75 4.39 4.64 1lmmA15 THR 40 HB 0.00 0.01 0.05 -0.04 4.32 4.35 1lmmA15 THR 40 HG23 0.00 0.06 -0.20 -0.04 1.22 1.04