============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 6 0.840 5.968 15.473 2.360 -99.200 -91.000 HIS 20 0.900 3.017 -1.426 9.864 -99.200 -91.000 PHE 23 1.000 8.416 4.890 5.126 -99.200 -91.000 PHE 26 1.000 13.970 2.032 7.549 -99.200 -91.000 TYR 38 0.840 -14.179 18.486 -0.573 -99.200 -91.000 HIS 43 0.900 -2.450 8.571 -2.198 -99.200 -91.000 PHE 46 1.000 0.195 15.289 1.460 -99.200 -91.000 PHE 48 1.000 2.052 14.835 6.949 -99.200 -91.000 PHE 51 1.000 9.419 5.177 11.640 -99.200 -91.000 PHE 70 1.000 2.261 0.050 -4.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lpyA1 SER 4 HA 0.00 -0.00 0.16 -0.75 4.49 3.89 3lpyA1 SER 4 HB2 0.01 -0.11 0.12 -0.04 3.95 3.94 3lpyA1 SER 4 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 3lpyA1 LYS 5 H 0.02 0.09 0.05 -0.55 8.42 8.03 3lpyA1 LYS 5 HA 0.02 0.26 0.77 -0.75 4.32 4.62 3lpyA1 LYS 5 HB2 0.01 -0.07 0.09 -0.04 1.87 1.86 3lpyA1 LYS 5 HB3 0.01 0.01 0.21 -0.04 1.79 1.97 3lpyA1 LYS 5 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 3lpyA1 LYS 5 HG3 0.01 0.19 -0.40 -0.04 1.46 1.21 3lpyA1 LYS 5 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 3lpyA1 LYS 5 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.53 3lpyA1 LYS 5 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 3lpyA1 LYS 5 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 3lpyA1 ARG 6 H 0.04 0.14 -0.08 -0.55 8.46 8.00 3lpyA1 ARG 6 HA 0.08 0.16 0.81 -0.75 4.34 4.64 3lpyA1 ARG 6 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 3lpyA1 ARG 6 HB3 0.09 0.25 0.02 -0.04 1.80 2.12 3lpyA1 ARG 6 HG2 0.08 -0.12 -0.55 -0.04 1.67 1.03 3lpyA1 ARG 6 HG3 0.04 -0.16 -0.21 -0.04 1.67 1.30 3lpyA1 ARG 6 HD2 0.05 0.19 -0.05 -0.04 3.22 3.38 3lpyA1 ARG 6 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 3lpyA1 VAL 7 H 0.05 0.11 -0.03 -0.55 8.24 7.82 3lpyA1 VAL 7 HA 0.08 0.23 1.01 -0.75 4.13 4.69 3lpyA1 VAL 7 HB 0.03 0.04 0.04 -0.04 2.12 2.19 3lpyA1 VAL 7 HG13 0.05 0.00 -0.23 -0.04 0.97 0.76 3lpyA1 VAL 7 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79 3lpyA1 LEU 8 H 0.09 0.66 0.31 -0.55 8.37 8.88 3lpyA1 LEU 8 HA 0.12 0.20 1.05 -0.75 4.35 4.97 3lpyA1 LEU 8 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 3lpyA1 LEU 8 HB3 -0.02 0.05 -0.13 -0.04 1.64 1.50 3lpyA1 LEU 8 HG 0.06 0.03 -0.18 -0.04 1.64 1.50 3lpyA1 LEU 8 HD13 0.09 0.02 -0.35 -0.04 0.93 0.65 3lpyA1 LEU 8 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 3lpyA1 TYR 9 H 0.22 0.86 0.30 -0.55 8.29 9.11 3lpyA1 TYR 9 HA -0.04 0.17 0.85 -0.75 4.56 4.79 3lpyA1 TYR 9 HB2 0.19 -0.06 -0.03 -0.04 3.06 3.12 3lpyA1 TYR 9 HB3 0.05 0.02 -0.02 -0.04 2.98 2.99 3lpyA1 TYR 9 HD2 -0.16 -0.04 -0.14 -0.04 7.15 6.78 3lpyA1 TYR 9 HE2 -0.39 -0.02 -0.10 -0.04 6.85 6.31 3lpyA1 VAL 10 H -0.69 0.70 0.33 -0.55 8.24 8.03 3lpyA1 VAL 10 HA -0.25 0.40 1.13 -0.75 4.13 4.66 3lpyA1 VAL 10 HB -0.29 -0.12 0.04 -0.04 2.12 1.71 3lpyA1 VAL 10 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 3lpyA1 VAL 10 HG23 -0.34 0.00 -0.33 -0.04 0.95 0.24 3lpyA1 GLY 11 H -0.23 0.63 0.33 -0.55 8.43 8.62 3lpyA1 GLY 11 HA2 -0.18 0.19 1.11 -0.51 4.01 4.63 3lpyA1 GLY 11 HA3 -0.05 0.00 0.39 -0.51 4.01 3.84 3lpyA1 GLY 12 H 0.04 0.31 0.32 -0.55 8.43 8.54 3lpyA1 GLY 12 HA2 0.04 -0.01 0.34 -0.51 4.01 3.88 3lpyA1 GLY 12 HA3 0.03 0.21 0.67 -0.51 4.01 4.41 3lpyA1 LEU 13 H -0.02 0.50 0.05 -0.55 8.37 8.36 3lpyA1 LEU 13 HA -0.03 0.09 0.52 -0.75 4.35 4.18 3lpyA1 LEU 13 HB2 -0.22 -0.16 -0.17 -0.04 1.64 1.05 3lpyA1 LEU 13 HB3 -0.19 0.04 -0.15 -0.04 1.64 1.30 3lpyA1 LEU 13 HG -0.16 0.08 -0.38 -0.04 1.64 1.14 3lpyA1 LEU 13 HD13 -0.34 -0.02 -0.33 -0.04 0.93 0.19 3lpyA1 LEU 13 HD23 -0.08 0.01 -0.31 -0.04 0.89 0.46 3lpyA1 ALA 14 H -0.00 0.14 0.12 -0.55 8.40 8.10 3lpyA1 ALA 14 HA 0.08 0.10 0.39 -0.75 4.34 4.16 3lpyA1 ALA 14 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 3lpyA1 GLU 15 H 0.04 0.15 0.16 -0.55 8.60 8.39 3lpyA1 GLU 15 HA -0.30 0.13 0.35 -0.75 4.29 3.71 3lpyA1 GLU 15 HB2 -0.07 0.04 0.14 -0.04 2.09 2.17 3lpyA1 GLU 15 HB3 -0.02 -0.04 0.10 -0.04 1.99 2.00 3lpyA1 GLU 15 HG2 -0.11 0.01 -0.14 -0.04 2.34 2.05 3lpyA1 GLU 15 HG3 -0.26 -0.00 0.10 -0.04 2.34 2.14 3lpyA1 GLU 16 H 0.08 0.03 -0.25 -0.55 8.60 7.92 3lpyA1 GLU 16 HA 0.02 0.21 0.61 -0.75 4.29 4.38 3lpyA1 GLU 16 HB2 0.32 -0.01 0.01 -0.04 2.09 2.36 3lpyA1 GLU 16 HB3 0.22 -0.01 0.09 -0.04 1.99 2.24 3lpyA1 GLU 16 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.28 3lpyA1 GLU 16 HG3 0.10 0.02 -0.01 -0.04 2.34 2.41 3lpyA1 VAL 17 H -0.09 0.40 -0.48 -0.55 8.24 7.52 3lpyA1 VAL 17 HA -0.59 -0.04 0.46 -0.75 4.13 3.21 3lpyA1 VAL 17 HB -0.16 0.20 -0.02 -0.04 2.12 2.10 3lpyA1 VAL 17 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.47 3lpyA1 VAL 17 HG23 -0.68 -0.03 -0.07 -0.04 0.95 0.14 3lpyA1 ASP 18 H -0.11 -0.02 0.17 -0.55 8.40 7.89 3lpyA1 ASP 18 HA -0.02 0.33 0.78 -0.75 4.63 4.96 3lpyA1 ASP 18 HB2 -0.00 -0.08 0.19 -0.04 2.71 2.78 3lpyA1 ASP 18 HB3 0.01 0.21 -0.11 -0.04 2.70 2.76 3lpyA1 ASP 19 H -0.02 0.24 0.13 -0.55 8.40 8.21 3lpyA1 ASP 19 HA -0.02 0.12 0.34 -0.75 4.63 4.31 3lpyA1 ASP 19 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 3lpyA1 ASP 19 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 3lpyA1 LYS 20 H 0.01 0.09 -0.14 -0.55 8.42 7.83 3lpyA1 LYS 20 HA 0.03 0.14 0.44 -0.75 4.32 4.18 3lpyA1 LYS 20 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 3lpyA1 LYS 20 HB3 0.03 0.07 0.00 -0.04 1.79 1.86 3lpyA1 LYS 20 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 3lpyA1 LYS 20 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 3lpyA1 LYS 20 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 3lpyA1 LYS 20 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 3lpyA1 LYS 20 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3lpyA1 LYS 20 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 3lpyA1 VAL 21 H 0.01 0.00 -0.23 -0.55 8.24 7.48 3lpyA1 VAL 21 HA 0.07 0.10 0.39 -0.75 4.13 3.94 3lpyA1 VAL 21 HB -0.10 -0.06 0.17 -0.04 2.12 2.09 3lpyA1 VAL 21 HG13 -0.15 0.02 -0.14 -0.04 0.97 0.66 3lpyA1 VAL 21 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 3lpyA1 LEU 22 H 0.01 0.55 -0.14 -0.55 8.37 8.25 3lpyA1 LEU 22 HA 0.18 0.06 0.30 -0.75 4.35 4.13 3lpyA1 LEU 22 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 3lpyA1 LEU 22 HB3 0.02 -0.00 -0.12 -0.04 1.64 1.50 3lpyA1 LEU 22 HG -0.07 0.04 -0.14 -0.04 1.64 1.44 3lpyA1 LEU 22 HD13 -0.15 -0.01 -0.24 -0.04 0.93 0.48 3lpyA1 LEU 22 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 3lpyA1 HIS 23 H 0.16 0.52 -0.25 -0.55 8.41 8.28 3lpyA1 HIS 23 HA 0.07 0.01 0.35 -0.75 4.63 4.31 3lpyA1 HIS 23 HB2 0.00 0.04 0.11 -0.04 3.26 3.38 3lpyA1 HIS 23 HB3 0.02 0.06 0.14 -0.04 3.20 3.37 3lpyA1 HIS 23 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.85 3lpyA1 HIS 23 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 3lpyA1 ALA 24 H 0.14 0.48 -0.18 -0.55 8.40 8.30 3lpyA1 ALA 24 HA 0.08 0.01 0.42 -0.75 4.34 4.10 3lpyA1 ALA 24 HB3 0.07 0.01 0.09 -0.04 1.41 1.55 3lpyA1 ALA 25 H 0.07 0.39 -0.26 -0.55 8.40 8.06 3lpyA1 ALA 25 HA -0.07 0.07 0.51 -0.75 4.34 4.10 3lpyA1 ALA 25 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 3lpyA1 PHE 26 H 0.18 0.33 -0.20 -0.55 8.34 8.10 3lpyA1 PHE 26 HA 0.40 0.22 0.98 -0.75 4.62 5.47 3lpyA1 PHE 26 HB2 -0.00 0.07 0.00 -0.04 3.15 3.18 3lpyA1 PHE 26 HB3 0.31 -0.07 -0.04 -0.04 3.06 3.22 3lpyA1 PHE 26 HD2 0.16 0.12 -0.04 -0.04 7.28 7.48 3lpyA1 PHE 26 HE2 -0.00 -0.02 -0.16 -0.04 7.38 7.16 3lpyA1 PHE 26 HZ -0.00 0.00 -0.18 -0.04 7.32 7.10 3lpyA1 ILE 27 H -0.05 0.56 0.04 -0.55 8.25 8.24 3lpyA1 ILE 27 HA 0.02 0.09 0.40 -0.75 4.18 3.93 3lpyA1 ILE 27 HB -0.67 0.05 0.14 -0.04 1.89 1.37 3lpyA1 ILE 27 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 3lpyA1 ILE 27 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 3lpyA1 ILE 27 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.82 3lpyA1 ILE 27 HD13 -0.00 0.05 0.04 -0.04 0.88 0.92 3lpyA1 PRO 28 HA -0.13 0.01 0.36 -0.51 4.44 4.17 3lpyA1 PRO 28 HB2 -0.77 0.06 -0.09 -0.04 2.28 1.44 3lpyA1 PRO 28 HB3 -0.30 -0.03 0.05 -0.04 2.02 1.69 3lpyA1 PRO 28 HG2 -0.21 0.10 -0.02 -0.04 2.03 1.85 3lpyA1 PRO 28 HG3 -0.13 -0.03 -0.00 -0.04 2.03 1.83 3lpyA1 PRO 28 HD2 -0.10 0.17 -0.59 -0.04 3.68 3.11 3lpyA1 PRO 28 HD3 -0.07 0.14 -0.16 -0.04 3.65 3.52 3lpyA1 PHE 29 H 0.08 0.45 -0.48 -0.55 8.34 7.84 3lpyA1 PHE 29 HA -0.01 0.09 0.62 -0.75 4.62 4.57 3lpyA1 PHE 29 HB2 -0.01 0.12 0.01 -0.04 3.15 3.23 3lpyA1 PHE 29 HB3 -0.21 -0.03 0.10 -0.04 3.06 2.88 3lpyA1 PHE 29 HD2 0.07 0.06 -0.02 -0.04 7.28 7.35 3lpyA1 PHE 29 HE2 -0.11 0.06 -0.02 -0.04 7.38 7.27 3lpyA1 PHE 29 HZ -0.07 0.00 -0.04 -0.04 7.32 7.17 3lpyA1 GLY 30 H 0.21 0.55 -0.17 -0.55 8.43 8.47 3lpyA1 GLY 30 HA2 0.12 -0.01 0.28 -0.51 4.01 3.89 3lpyA1 GLY 30 HA3 0.18 0.06 0.77 -0.51 4.01 4.51 3lpyA1 ASP 31 H 0.14 0.07 0.15 -0.55 8.40 8.21 3lpyA1 ASP 31 HA 0.10 0.08 0.43 -0.75 4.63 4.49 3lpyA1 ASP 31 HB2 0.10 -0.11 0.15 -0.04 2.71 2.80 3lpyA1 ASP 31 HB3 0.07 0.09 -0.03 -0.04 2.70 2.78 3lpyA1 ILE 32 H 0.04 0.17 0.22 -0.55 8.25 8.13 3lpyA1 ILE 32 HA -0.25 0.15 0.92 -0.75 4.18 4.24 3lpyA1 ILE 32 HB -0.03 -0.04 0.11 -0.04 1.89 1.89 3lpyA1 ILE 32 HG12 -1.01 0.00 -0.20 -0.04 1.49 0.24 3lpyA1 ILE 32 HG13 -0.26 0.18 -0.19 -0.04 1.21 0.90 3lpyA1 ILE 32 HG23 -0.14 0.01 -0.21 -0.04 0.93 0.54 3lpyA1 ILE 32 HD13 -0.27 -0.02 -0.18 -0.04 0.88 0.37 3lpyA1 THR 33 H -0.08 0.63 0.28 -0.55 8.28 8.56 3lpyA1 THR 33 HA 0.00 0.09 0.59 -0.75 4.39 4.32 3lpyA1 THR 33 HB -0.02 0.03 -0.07 -0.04 4.32 4.22 3lpyA1 THR 33 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 3lpyA1 ASP 34 H -0.08 0.36 0.20 -0.55 8.40 8.34 3lpyA1 ASP 34 HA -0.02 0.10 0.41 -0.75 4.63 4.37 3lpyA1 ASP 34 HB2 -0.02 0.16 -0.33 -0.04 2.71 2.48 3lpyA1 ASP 34 HB3 -0.02 -0.07 -0.15 -0.04 2.70 2.42 3lpyA1 ILE 35 H -0.02 0.30 0.16 -0.55 8.25 8.14 3lpyA1 ILE 35 HA -0.06 0.30 0.99 -0.75 4.18 4.66 3lpyA1 ILE 35 HB -0.02 -0.05 0.10 -0.04 1.89 1.87 3lpyA1 ILE 35 HG12 -0.11 0.05 -0.02 -0.04 1.49 1.37 3lpyA1 ILE 35 HG13 -0.03 -0.08 -0.44 -0.04 1.21 0.61 3lpyA1 ILE 35 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 3lpyA1 ILE 35 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 3lpyA1 GLN 36 H 0.03 0.71 0.34 -0.55 8.47 9.01 3lpyA1 GLN 36 HA 0.01 0.16 0.99 -0.75 4.36 4.76 3lpyA1 GLN 36 HB2 0.24 -0.04 0.13 -0.04 2.15 2.44 3lpyA1 GLN 36 HB3 0.10 0.02 0.01 -0.04 2.02 2.11 3lpyA1 GLN 36 HG2 0.02 0.06 -0.11 -0.04 2.40 2.32 3lpyA1 GLN 36 HG3 0.03 -0.11 -0.39 -0.04 2.39 1.87 3lpyA1 GLN 36 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.83 3lpyA1 GLN 36 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.60 3lpyA1 ILE 37 H -0.03 0.21 0.05 -0.55 8.25 7.93 3lpyA1 ILE 37 HA -0.23 0.25 1.07 -0.75 4.18 4.52 3lpyA1 ILE 37 HB -0.07 -0.02 0.16 -0.04 1.89 1.92 3lpyA1 ILE 37 HG12 -0.17 0.10 -0.29 -0.04 1.49 1.09 3lpyA1 ILE 37 HG13 -0.08 -0.07 -0.39 -0.04 1.21 0.63 3lpyA1 ILE 37 HG23 -0.22 0.05 -0.01 -0.04 0.93 0.71 3lpyA1 ILE 37 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.56 3lpyA1 PRO 38 HA -0.01 0.01 0.45 -0.51 4.44 4.38 3lpyA1 PRO 38 HB2 -0.27 -0.02 0.04 -0.04 2.28 1.99 3lpyA1 PRO 38 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 3lpyA1 PRO 38 HG2 0.30 0.04 -0.02 -0.04 2.03 2.31 3lpyA1 PRO 38 HG3 0.18 0.02 -0.01 -0.04 2.03 2.17 3lpyA1 PRO 38 HD2 -0.63 0.21 0.16 -0.04 3.68 3.37 3lpyA1 PRO 38 HD3 -0.03 0.11 -0.21 -0.04 3.65 3.48 3lpyA1 LEU 39 H 0.01 0.11 0.20 -0.55 8.37 8.15 3lpyA1 LEU 39 HA 0.00 0.13 1.01 -0.75 4.35 4.75 3lpyA1 LEU 39 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 3lpyA1 LEU 39 HB3 0.02 0.26 -0.10 -0.04 1.64 1.78 3lpyA1 LEU 39 HG -0.00 0.06 -0.04 -0.04 1.64 1.62 3lpyA1 LEU 39 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3lpyA1 LEU 39 HD23 0.02 0.01 -0.17 -0.04 0.89 0.70 3lpyA1 ASP 40 H 0.03 0.60 0.13 -0.55 8.40 8.61 3lpyA1 ASP 40 HA 0.13 -0.00 0.57 -0.75 4.63 4.57 3lpyA1 ASP 40 HB2 0.04 0.04 0.02 -0.04 2.71 2.76 3lpyA1 ASP 40 HB3 0.00 0.06 0.03 -0.04 2.70 2.76 3lpyA1 TYR 41 H 0.47 0.07 0.14 -0.55 8.29 8.42 3lpyA1 TYR 41 HA 0.00 0.18 0.41 -0.75 4.56 4.39 3lpyA1 TYR 41 HB2 0.01 0.02 0.04 -0.04 3.06 3.10 3lpyA1 TYR 41 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 3lpyA1 TYR 41 HD2 0.01 -0.00 0.05 -0.04 7.15 7.17 3lpyA1 TYR 41 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 3lpyA1 GLU 42 H -0.87 -0.03 -0.02 -0.55 8.60 7.14 3lpyA1 GLU 42 HA -0.49 0.05 0.37 -0.75 4.29 3.47 3lpyA1 GLU 42 HB2 -0.30 -0.10 0.10 -0.04 2.09 1.75 3lpyA1 GLU 42 HB3 -0.23 0.02 -0.04 -0.04 1.99 1.70 3lpyA1 GLU 42 HG2 -0.47 0.03 0.05 -0.04 2.34 1.91 3lpyA1 GLU 42 HG3 -1.14 -0.05 0.07 -0.04 2.34 1.18 3lpyA1 THR 43 H -0.12 -0.07 -0.25 -0.55 8.28 7.29 3lpyA1 THR 43 HA -0.07 0.13 0.63 -0.75 4.39 4.32 3lpyA1 THR 43 HB -0.05 -0.15 0.15 -0.04 4.32 4.23 3lpyA1 THR 43 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.10 3lpyA1 GLU 44 H -0.04 0.01 0.16 -0.55 8.60 8.19 3lpyA1 GLU 44 HA -0.02 0.27 0.71 -0.75 4.29 4.49 3lpyA1 GLU 44 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.05 3lpyA1 GLU 44 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 3lpyA1 GLU 44 HG2 -0.04 -0.14 0.23 -0.04 2.34 2.35 3lpyA1 GLU 44 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.30 3lpyA1 LYS 45 H -0.06 -0.07 0.03 -0.55 8.42 7.77 3lpyA1 LYS 45 HA -0.09 0.16 0.59 -0.75 4.32 4.23 3lpyA1 LYS 45 HB2 -0.13 0.02 0.07 -0.04 1.87 1.80 3lpyA1 LYS 45 HB3 -0.28 0.03 0.19 -0.04 1.79 1.69 3lpyA1 LYS 45 HG2 -0.11 0.01 0.04 -0.04 1.46 1.37 3lpyA1 LYS 45 HG3 -0.08 0.01 -0.01 -0.04 1.46 1.33 3lpyA1 LYS 45 HD2 -0.06 -0.21 0.16 -0.04 1.69 1.55 3lpyA1 LYS 45 HD3 -0.06 0.05 0.06 -0.04 1.68 1.69 3lpyA1 LYS 45 HE2 -0.05 0.03 0.02 -0.04 2.99 2.96 3lpyA1 LYS 45 HE3 -0.04 0.00 0.03 -0.04 2.99 2.95 3lpyA1 HIS 46 H -0.35 0.12 0.20 -0.55 8.41 7.84 3lpyA1 HIS 46 HA -0.09 0.18 0.71 -0.75 4.63 4.68 3lpyA1 HIS 46 HB2 -0.21 0.05 0.19 -0.04 3.26 3.26 3lpyA1 HIS 46 HB3 -0.11 0.03 0.10 -0.04 3.20 3.18 3lpyA1 HIS 46 HD2 -0.09 0.03 0.08 -0.04 6.97 6.94 3lpyA1 HIS 46 HE1 -0.06 0.24 -0.31 -0.04 7.75 7.58 3lpyA1 ARG 47 H -0.06 0.33 0.20 -0.55 8.46 8.38 3lpyA1 ARG 47 HA 0.10 0.24 0.87 -0.75 4.34 4.81 3lpyA1 ARG 47 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 3lpyA1 ARG 47 HB3 0.25 -0.00 0.15 -0.04 1.80 2.16 3lpyA1 ARG 47 HG2 0.14 -0.02 -0.05 -0.04 1.67 1.71 3lpyA1 ARG 47 HG3 0.07 0.02 -0.23 -0.04 1.67 1.49 3lpyA1 ARG 47 HD2 0.01 0.07 -0.38 -0.04 3.22 2.88 3lpyA1 ARG 47 HD3 0.14 -0.00 -0.13 -0.04 3.22 3.18 3lpyA1 GLY 48 H 0.59 0.11 -0.15 -0.55 8.43 8.43 3lpyA1 GLY 48 HA2 0.16 0.26 0.32 -0.51 4.01 4.24 3lpyA1 GLY 48 HA3 0.15 0.17 0.81 -0.51 4.01 4.63 3lpyA1 PHE 49 H -0.36 0.15 0.06 -0.55 8.34 7.64 3lpyA1 PHE 49 HA -0.35 0.32 0.88 -0.75 4.62 4.73 3lpyA1 PHE 49 HB2 -0.59 0.04 0.05 -0.04 3.15 2.60 3lpyA1 PHE 49 HB3 -0.11 -0.03 -0.16 -0.04 3.06 2.72 3lpyA1 PHE 49 HD2 -0.31 0.05 -0.26 -0.04 7.28 6.73 3lpyA1 PHE 49 HE2 0.06 -0.00 -0.09 -0.04 7.38 7.31 3lpyA1 PHE 49 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 3lpyA1 ALA 50 H -0.43 0.56 0.40 -0.55 8.40 8.39 3lpyA1 ALA 50 HA -0.47 0.14 0.76 -0.75 4.34 4.02 3lpyA1 ALA 50 HB3 -0.29 0.02 -0.06 -0.04 1.41 1.03 3lpyA1 PHE 51 H -0.05 0.66 0.40 -0.55 8.34 8.79 3lpyA1 PHE 51 HA -0.06 0.48 1.13 -0.75 4.62 5.42 3lpyA1 PHE 51 HB2 -0.01 -0.10 0.16 -0.04 3.15 3.15 3lpyA1 PHE 51 HB3 -0.00 0.00 -0.01 -0.04 3.06 3.01 3lpyA1 PHE 51 HD2 0.09 0.05 -0.10 -0.04 7.28 7.27 3lpyA1 PHE 51 HE2 0.28 -0.02 -0.08 -0.04 7.38 7.52 3lpyA1 PHE 51 HZ 0.20 0.01 -0.08 -0.04 7.32 7.41 3lpyA1 VAL 52 H -0.04 0.55 0.25 -0.55 8.24 8.45 3lpyA1 VAL 52 HA -0.17 0.18 1.05 -0.75 4.13 4.44 3lpyA1 VAL 52 HB -0.43 -0.01 0.08 -0.04 2.12 1.72 3lpyA1 VAL 52 HG13 -0.58 0.01 -0.20 -0.04 0.97 0.16 3lpyA1 VAL 52 HG23 -0.53 -0.00 -0.22 -0.04 0.95 0.15 3lpyA1 GLU 53 H -0.13 0.70 0.30 -0.55 8.60 8.92 3lpyA1 GLU 53 HA 0.01 0.23 1.08 -0.75 4.29 4.85 3lpyA1 GLU 53 HB2 -0.01 -0.03 -0.06 -0.04 2.09 1.95 3lpyA1 GLU 53 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.00 3lpyA1 GLU 53 HG2 -0.01 -0.10 -0.40 -0.04 2.34 1.78 3lpyA1 GLU 53 HG3 0.02 0.09 -0.17 -0.04 2.34 2.24 3lpyA1 PHE 54 H 0.20 0.77 0.32 -0.55 8.34 9.08 3lpyA1 PHE 54 HA 0.03 0.17 0.89 -0.75 4.62 4.96 3lpyA1 PHE 54 HB2 0.02 0.07 0.10 -0.04 3.15 3.30 3lpyA1 PHE 54 HB3 0.04 -0.13 0.02 -0.04 3.06 2.94 3lpyA1 PHE 54 HD2 0.03 0.05 -0.21 -0.04 7.28 7.11 3lpyA1 PHE 54 HE2 0.08 0.09 -0.17 -0.04 7.38 7.34 3lpyA1 PHE 54 HZ 0.40 0.08 -0.08 -0.04 7.32 7.68 3lpyA1 GLU 55 H 0.19 0.63 0.23 -0.55 8.60 9.10 3lpyA1 GLU 55 HA 0.07 0.08 0.45 -0.75 4.29 4.13 3lpyA1 GLU 55 HB2 0.07 0.03 0.02 -0.04 2.09 2.17 3lpyA1 GLU 55 HB3 0.10 -0.05 0.13 -0.04 1.99 2.13 3lpyA1 GLU 55 HG2 0.05 -0.02 -0.08 -0.04 2.34 2.25 3lpyA1 GLU 55 HG3 0.04 0.02 0.02 -0.04 2.34 2.39 3lpyA1 LEU 56 H 0.16 0.14 -0.03 -0.55 8.37 8.09 3lpyA1 LEU 56 HA 0.05 0.23 0.97 -0.75 4.35 4.86 3lpyA1 LEU 56 HB2 0.05 -0.02 0.14 -0.04 1.64 1.77 3lpyA1 LEU 56 HB3 0.03 -0.06 0.07 -0.04 1.64 1.63 3lpyA1 LEU 56 HG 0.06 -0.06 -0.16 -0.04 1.64 1.44 3lpyA1 LEU 56 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3lpyA1 LEU 56 HD23 0.03 0.06 -0.03 -0.04 0.89 0.91 3lpyA1 ALA 57 H 0.03 0.23 0.14 -0.55 8.40 8.25 3lpyA1 ALA 57 HA 0.02 0.20 0.39 -0.75 4.34 4.20 3lpyA1 ALA 57 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3lpyA1 GLU 58 H -0.00 0.05 -0.21 -0.55 8.60 7.89 3lpyA1 GLU 58 HA -0.03 0.10 0.40 -0.75 4.29 4.01 3lpyA1 GLU 58 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 3lpyA1 GLU 58 HB3 -0.01 0.07 0.06 -0.04 1.99 2.06 3lpyA1 GLU 58 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 3lpyA1 GLU 58 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 3lpyA1 ASP 59 H -0.05 0.12 -0.27 -0.55 8.40 7.66 3lpyA1 ASP 59 HA -0.11 0.14 0.55 -0.75 4.63 4.46 3lpyA1 ASP 59 HB2 -0.11 -0.01 0.11 -0.04 2.71 2.65 3lpyA1 ASP 59 HB3 -0.24 0.16 -0.12 -0.04 2.70 2.46 3lpyA1 ALA 60 H -0.21 0.33 -0.13 -0.55 8.40 7.85 3lpyA1 ALA 60 HA -0.64 0.03 0.32 -0.75 4.34 3.30 3lpyA1 ALA 60 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 3lpyA1 ALA 61 H -0.12 0.50 -0.19 -0.55 8.40 8.05 3lpyA1 ALA 61 HA -0.08 0.00 0.38 -0.75 4.34 3.89 3lpyA1 ALA 61 HB3 -0.05 0.04 0.11 -0.04 1.41 1.46 3lpyA1 ALA 62 H -0.14 0.43 -0.15 -0.55 8.40 8.00 3lpyA1 ALA 62 HA -0.08 -0.01 0.43 -0.75 4.34 3.92 3lpyA1 ALA 62 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3lpyA1 ALA 63 H -0.47 0.54 -0.24 -0.55 8.40 7.69 3lpyA1 ALA 63 HA -2.04 0.01 0.41 -0.75 4.34 1.97 3lpyA1 ALA 63 HB3 -0.31 0.03 0.07 -0.04 1.41 1.16 3lpyA1 ILE 64 H -0.19 0.57 -0.13 -0.55 8.25 7.95 3lpyA1 ILE 64 HA -0.02 -0.04 0.33 -0.75 4.18 3.69 3lpyA1 ILE 64 HB -0.06 0.12 0.16 -0.04 1.89 2.08 3lpyA1 ILE 64 HG12 0.02 -0.06 -0.24 -0.04 1.49 1.16 3lpyA1 ILE 64 HG13 -0.04 0.19 -0.05 -0.04 1.21 1.28 3lpyA1 ILE 64 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 3lpyA1 ILE 64 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 3lpyA1 ASP 65 H -0.11 0.53 -0.08 -0.55 8.40 8.19 3lpyA1 ASP 65 HA -0.03 -0.01 0.35 -0.75 4.63 4.18 3lpyA1 ASP 65 HB2 -0.05 0.00 0.13 -0.04 2.71 2.76 3lpyA1 ASP 65 HB3 -0.05 0.08 0.12 -0.04 2.70 2.81 3lpyA1 ASN 66 H -0.17 0.37 -0.32 -0.55 8.53 7.87 3lpyA1 ASN 66 HA 0.01 0.10 0.70 -0.75 4.76 4.82 3lpyA1 ASN 66 HB2 0.12 -0.06 0.06 -0.04 2.88 2.96 3lpyA1 ASN 66 HB3 -0.08 0.05 0.14 -0.04 2.79 2.86 3lpyA1 ASN 66 HD21 0.10 -0.05 -0.01 -0.04 7.03 7.02 3lpyA1 ASN 66 HD22 0.14 -0.03 -0.00 -0.04 7.74 7.81 3lpyA1 MET 67 H -0.15 0.68 0.12 -0.55 8.47 8.57 3lpyA1 MET 67 HA -0.02 0.07 0.56 -0.75 4.52 4.38 3lpyA1 MET 67 HB2 0.03 0.08 0.03 -0.04 2.15 2.25 3lpyA1 MET 67 HB3 -0.04 -0.12 -0.06 -0.04 2.03 1.77 3lpyA1 MET 67 HG2 -0.20 0.01 0.06 -0.04 2.63 2.46 3lpyA1 MET 67 HG3 -0.50 -0.07 -0.03 -0.04 2.56 1.92 3lpyA1 MET 67 HE3 0.26 0.02 -0.03 -0.04 2.10 2.31 3lpyA1 ASN 68 H -0.01 0.53 0.01 -0.55 8.53 8.52 3lpyA1 ASN 68 HA 0.04 -0.19 0.46 -0.75 4.76 4.32 3lpyA1 ASN 68 HB2 0.02 0.12 0.27 -0.04 2.88 3.25 3lpyA1 ASN 68 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 3lpyA1 ASN 68 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.93 3lpyA1 ASN 68 HD22 0.01 0.04 -0.04 -0.04 7.74 7.72 3lpyA1 GLU 69 H 0.03 0.31 0.45 -0.55 8.60 8.85 3lpyA1 GLU 69 HA 0.03 0.04 0.43 -0.75 4.29 4.03 3lpyA1 GLU 69 HB2 0.02 0.23 -0.05 -0.04 2.09 2.24 3lpyA1 GLU 69 HB3 0.02 -0.08 0.24 -0.04 1.99 2.13 3lpyA1 GLU 69 HG2 0.02 -0.08 -0.09 -0.04 2.34 2.15 3lpyA1 GLU 69 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.26 3lpyA1 SER 70 H 0.02 0.36 -0.12 -0.55 8.46 8.17 3lpyA1 SER 70 HA 0.02 0.11 0.77 -0.75 4.49 4.64 3lpyA1 SER 70 HB2 0.01 -0.15 0.17 -0.04 3.95 3.94 3lpyA1 SER 70 HB3 0.01 0.20 0.06 -0.04 3.93 4.16 3lpyA1 GLU 71 H 0.02 0.13 0.17 -0.55 8.60 8.37 3lpyA1 GLU 71 HA 0.04 0.42 0.90 -0.75 4.29 4.89 3lpyA1 GLU 71 HB2 0.02 -0.02 0.07 -0.04 2.09 2.13 3lpyA1 GLU 71 HB3 0.04 -0.15 -0.09 -0.04 1.99 1.74 3lpyA1 GLU 71 HG2 0.02 0.03 -0.11 -0.04 2.34 2.25 3lpyA1 GLU 71 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 3lpyA1 LEU 72 H 0.07 0.63 0.23 -0.55 8.37 8.76 3lpyA1 LEU 72 HA 0.12 0.08 0.66 -0.75 4.35 4.46 3lpyA1 LEU 72 HB2 0.04 0.13 -0.25 -0.04 1.64 1.52 3lpyA1 LEU 72 HB3 0.05 0.04 0.01 -0.04 1.64 1.70 3lpyA1 LEU 72 HG 0.02 -0.09 -0.16 -0.04 1.64 1.37 3lpyA1 LEU 72 HD13 0.08 0.00 0.03 -0.04 0.93 1.00 3lpyA1 LEU 72 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 3lpyA1 PHE 73 H 0.31 0.21 0.10 -0.55 8.34 8.41 3lpyA1 PHE 73 HA 0.01 0.05 0.32 -0.75 4.62 4.25 3lpyA1 PHE 73 HB2 0.02 0.10 -0.31 -0.04 3.15 2.93 3lpyA1 PHE 73 HB3 0.02 -0.00 0.25 -0.04 3.06 3.29 3lpyA1 PHE 73 HD2 0.02 -0.05 -0.02 -0.04 7.28 7.19 3lpyA1 PHE 73 HE2 0.02 0.02 -0.09 -0.04 7.38 7.28 3lpyA1 PHE 73 HZ 0.02 0.03 -0.06 -0.04 7.32 7.26 3lpyA1 GLY 74 H 0.09 0.03 -0.36 -0.55 8.43 7.65 3lpyA1 GLY 74 HA2 0.04 0.01 0.22 -0.51 4.01 3.76 3lpyA1 GLY 74 HA3 0.04 0.10 0.43 -0.51 4.01 4.06 3lpyA1 ARG 75 H 0.10 0.38 -0.35 -0.55 8.46 8.04 3lpyA1 ARG 75 HA 0.05 0.16 0.95 -0.75 4.34 4.75 3lpyA1 ARG 75 HB2 0.06 0.14 0.01 -0.04 1.90 2.07 3lpyA1 ARG 75 HB3 0.05 0.00 0.06 -0.04 1.80 1.87 3lpyA1 ARG 75 HG2 0.13 0.08 -0.11 -0.04 1.67 1.73 3lpyA1 ARG 75 HG3 0.08 -0.10 -0.05 -0.04 1.67 1.56 3lpyA1 ARG 75 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.17 3lpyA1 ARG 75 HD3 0.07 0.08 -0.43 -0.04 3.22 2.90 3lpyA1 THR 76 H 0.04 0.11 0.15 -0.55 8.28 8.03 3lpyA1 THR 76 HA 0.03 0.30 0.64 -0.75 4.39 4.61 3lpyA1 THR 76 HB 0.03 -0.07 0.16 -0.04 4.32 4.39 3lpyA1 THR 76 HG23 0.03 0.04 -0.11 -0.04 1.22 1.13 3lpyA1 ILE 77 H 0.03 0.62 0.29 -0.55 8.25 8.65 3lpyA1 ILE 77 HA 0.03 0.24 0.96 -0.75 4.18 4.66 3lpyA1 ILE 77 HB 0.03 0.02 -0.03 -0.04 1.89 1.87 3lpyA1 ILE 77 HG12 0.03 0.16 -0.06 -0.04 1.49 1.59 3lpyA1 ILE 77 HG13 0.05 -0.09 -0.20 -0.04 1.21 0.93 3lpyA1 ILE 77 HG23 0.03 0.02 -0.23 -0.04 0.93 0.72 3lpyA1 ILE 77 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.71 3lpyA1 ARG 78 H 0.02 0.52 0.27 -0.55 8.46 8.72 3lpyA1 ARG 78 HA 0.05 0.05 1.02 -0.75 4.34 4.71 3lpyA1 ARG 78 HB2 0.11 -0.08 0.10 -0.04 1.90 1.99 3lpyA1 ARG 78 HB3 0.11 0.02 -0.02 -0.04 1.80 1.87 3lpyA1 ARG 78 HG2 0.05 0.07 -0.07 -0.04 1.67 1.68 3lpyA1 ARG 78 HG3 0.05 0.04 -0.22 -0.04 1.67 1.51 3lpyA1 ARG 78 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.19 3lpyA1 ARG 78 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 3lpyA1 VAL 79 H 0.06 0.19 0.19 -0.55 8.24 8.14 3lpyA1 VAL 79 HA 0.07 0.40 1.16 -0.75 4.13 5.00 3lpyA1 VAL 79 HB 0.07 0.01 0.09 -0.04 2.12 2.26 3lpyA1 VAL 79 HG13 0.11 0.00 -0.19 -0.04 0.97 0.85 3lpyA1 VAL 79 HG23 0.17 -0.01 -0.39 -0.04 0.95 0.69 3lpyA1 ASN 80 H 0.16 0.57 0.32 -0.55 8.53 9.03 3lpyA1 ASN 80 HA 0.06 0.17 0.79 -0.75 4.76 5.03 3lpyA1 ASN 80 HB2 0.09 0.07 -0.09 -0.04 2.88 2.91 3lpyA1 ASN 80 HB3 0.05 -0.01 0.13 -0.04 2.79 2.92 3lpyA1 ASN 80 HD21 0.15 -0.03 -0.19 -0.04 7.03 6.92 3lpyA1 ASN 80 HD22 0.12 0.01 -0.13 -0.04 7.74 7.70 3lpyA1 LEU 81 H 0.04 0.13 0.17 -0.55 8.37 8.16 3lpyA1 LEU 81 HA 0.07 0.13 0.56 -0.75 4.35 4.35 3lpyA1 LEU 81 HB2 0.03 -0.05 0.17 -0.04 1.64 1.74 3lpyA1 LEU 81 HB3 0.03 0.15 0.06 -0.04 1.64 1.84 3lpyA1 LEU 81 HG 0.02 -0.05 0.06 -0.04 1.64 1.63 3lpyA1 LEU 81 HD13 0.01 0.00 0.05 -0.04 0.93 0.94 3lpyA1 LEU 81 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3lpyA1 ALA 82 H 0.12 0.66 0.22 -0.55 8.40 8.85 3lpyA1 ALA 82 HA 0.18 0.11 0.26 -0.75 4.34 4.14 3lpyA1 ALA 82 HB3 0.22 -0.01 -0.22 -0.04 1.41 1.36