============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 7 1.000 32.517 13.172 10.466 -99.200 -91.000 PHE 31 1.000 38.483 12.622 0.441 -99.200 -91.000 PHE 53 1.000 27.444 18.830 2.049 -99.200 -91.000 TYR 74 0.840 35.345 23.931 -1.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3oA1 MET 1 HA 0.04 -0.12 0.20 -0.75 4.52 3.89 1x3oA1 MET 1 HB2 0.07 0.02 -0.04 -0.04 2.15 2.15 1x3oA1 MET 1 HB3 0.09 -0.04 -0.10 -0.04 2.03 1.93 1x3oA1 MET 1 HG2 0.07 0.00 0.01 -0.04 2.63 2.67 1x3oA1 MET 1 HG3 0.07 0.05 0.01 -0.04 2.56 2.65 1x3oA1 MET 1 HE3 0.20 -0.03 -0.19 -0.04 2.10 2.04 1x3oA1 THR 2 H 0.04 0.03 0.11 -0.55 8.28 7.92 1x3oA1 THR 2 HA 0.02 0.24 0.60 -0.75 4.39 4.49 1x3oA1 THR 2 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 1x3oA1 THR 2 HG23 0.02 0.05 0.05 -0.04 1.22 1.31 1x3oA1 GLU 3 H 0.02 0.21 0.18 -0.55 8.60 8.47 1x3oA1 GLU 3 HA 0.04 0.17 0.39 -0.75 4.29 4.13 1x3oA1 GLU 3 HB2 0.01 0.12 0.12 -0.04 2.09 2.29 1x3oA1 GLU 3 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1x3oA1 GLU 3 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.08 1x3oA1 GLU 3 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 1x3oA1 GLN 4 H 0.05 0.08 -0.16 -0.55 8.47 7.89 1x3oA1 GLN 4 HA 0.11 0.09 0.46 -0.75 4.36 4.27 1x3oA1 GLN 4 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 1x3oA1 GLN 4 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 1x3oA1 GLN 4 HG2 0.10 0.02 -0.33 -0.04 2.40 2.14 1x3oA1 GLN 4 HG3 0.09 0.01 -0.00 -0.04 2.39 2.45 1x3oA1 GLN 4 HE21 0.04 0.03 -0.02 -0.04 6.97 6.97 1x3oA1 GLN 4 HE22 0.06 0.00 -0.05 -0.04 7.69 7.67 1x3oA1 GLU 5 H 0.08 0.07 -0.25 -0.55 8.60 7.95 1x3oA1 GLU 5 HA 0.09 0.07 0.48 -0.75 4.29 4.18 1x3oA1 GLU 5 HB2 0.08 0.10 0.09 -0.04 2.09 2.31 1x3oA1 GLU 5 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1x3oA1 GLU 5 HG2 0.05 0.06 0.02 -0.04 2.34 2.43 1x3oA1 GLU 5 HG3 0.06 -0.13 0.05 -0.04 2.34 2.27 1x3oA1 ILE 6 H 0.12 0.46 -0.24 -0.55 8.25 8.04 1x3oA1 ILE 6 HA 0.30 0.08 0.48 -0.75 4.18 4.29 1x3oA1 ILE 6 HB 0.08 0.06 0.14 -0.04 1.89 2.13 1x3oA1 ILE 6 HG12 0.07 0.01 -0.07 -0.04 1.49 1.45 1x3oA1 ILE 6 HG13 0.09 0.08 -0.12 -0.04 1.21 1.22 1x3oA1 ILE 6 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.67 1x3oA1 ILE 6 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 1x3oA1 PHE 7 H 0.25 0.59 -0.12 -0.55 8.34 8.50 1x3oA1 PHE 7 HA 0.07 -0.02 0.38 -0.75 4.62 4.30 1x3oA1 PHE 7 HB2 0.04 -0.00 0.12 -0.04 3.15 3.26 1x3oA1 PHE 7 HB3 0.04 0.12 0.20 -0.04 3.06 3.38 1x3oA1 PHE 7 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 1x3oA1 PHE 7 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.22 1x3oA1 PHE 7 HZ 0.03 0.11 0.02 -0.04 7.32 7.43 1x3oA1 GLU 8 H 0.17 0.55 -0.15 -0.55 8.60 8.62 1x3oA1 GLU 8 HA -0.18 0.01 0.40 -0.75 4.29 3.76 1x3oA1 GLU 8 HB2 0.06 0.11 0.16 -0.04 2.09 2.37 1x3oA1 GLU 8 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1x3oA1 GLU 8 HG2 0.18 0.17 0.08 -0.04 2.34 2.73 1x3oA1 GLU 8 HG3 0.08 -0.04 0.00 -0.04 2.34 2.34 1x3oA1 LYS 9 H 0.08 0.48 -0.23 -0.55 8.42 8.20 1x3oA1 LYS 9 HA -0.05 0.02 0.48 -0.75 4.32 4.02 1x3oA1 LYS 9 HB2 0.27 0.09 0.15 -0.04 1.87 2.33 1x3oA1 LYS 9 HB3 -0.25 -0.02 0.00 -0.04 1.79 1.48 1x3oA1 LYS 9 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 1x3oA1 LYS 9 HG3 0.03 0.11 0.07 -0.04 1.46 1.63 1x3oA1 LYS 9 HD2 0.05 -0.00 -0.05 -0.04 1.69 1.65 1x3oA1 LYS 9 HD3 -0.31 0.05 -0.02 -0.04 1.68 1.36 1x3oA1 LYS 9 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1x3oA1 LYS 9 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1x3oA1 VAL 10 H 0.15 0.71 -0.04 -0.55 8.24 8.50 1x3oA1 VAL 10 HA 0.18 0.01 0.41 -0.75 4.13 3.98 1x3oA1 VAL 10 HB 0.03 0.08 0.15 -0.04 2.12 2.35 1x3oA1 VAL 10 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1x3oA1 VAL 10 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 1x3oA1 LYS 11 H -0.26 0.74 -0.12 -0.55 8.42 8.23 1x3oA1 LYS 11 HA -0.15 -0.03 0.37 -0.75 4.32 3.76 1x3oA1 LYS 11 HB2 -0.80 0.07 0.12 -0.04 1.87 1.22 1x3oA1 LYS 11 HB3 -0.30 0.13 0.16 -0.04 1.79 1.75 1x3oA1 LYS 11 HG2 -0.12 -0.10 -0.05 -0.04 1.46 1.15 1x3oA1 LYS 11 HG3 -0.18 0.09 0.12 -0.04 1.46 1.45 1x3oA1 LYS 11 HD2 -0.33 -0.03 -0.01 -0.04 1.69 1.27 1x3oA1 LYS 11 HD3 -0.14 -0.04 -0.01 -0.04 1.68 1.46 1x3oA1 LYS 11 HE2 0.03 -0.11 -0.11 -0.04 2.99 2.76 1x3oA1 LYS 11 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1x3oA1 ALA 12 H -0.09 0.48 -0.22 -0.55 8.40 8.02 1x3oA1 ALA 12 HA -0.05 -0.02 0.42 -0.75 4.34 3.93 1x3oA1 ALA 12 HB3 -0.06 0.04 0.13 -0.04 1.41 1.47 1x3oA1 VAL 13 H -0.04 0.54 -0.16 -0.55 8.24 8.03 1x3oA1 VAL 13 HA -0.05 0.01 0.42 -0.75 4.13 3.76 1x3oA1 VAL 13 HB 0.01 0.11 0.16 -0.04 2.12 2.36 1x3oA1 VAL 13 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 1x3oA1 VAL 13 HG23 -0.04 0.06 0.01 -0.04 0.95 0.93 1x3oA1 ILE 14 H -0.04 0.66 -0.08 -0.55 8.25 8.24 1x3oA1 ILE 14 HA -0.09 -0.03 0.38 -0.75 4.18 3.69 1x3oA1 ILE 14 HB -0.02 0.11 0.10 -0.04 1.89 2.04 1x3oA1 ILE 14 HG12 -0.19 -0.07 -0.04 -0.04 1.49 1.15 1x3oA1 ILE 14 HG13 -0.03 0.18 0.04 -0.04 1.21 1.35 1x3oA1 ILE 14 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 1x3oA1 ILE 14 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.87 1x3oA1 ALA 15 H -0.04 0.66 -0.12 -0.55 8.40 8.35 1x3oA1 ALA 15 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 1x3oA1 ALA 15 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1x3oA1 ASP 16 H -0.04 0.48 -0.24 -0.55 8.40 8.05 1x3oA1 ASP 16 HA -0.03 0.02 0.46 -0.75 4.63 4.32 1x3oA1 ASP 16 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 1x3oA1 ASP 16 HB3 -0.04 0.11 0.23 -0.04 2.70 2.97 1x3oA1 LYS 17 H -0.05 0.66 0.08 -0.55 8.42 8.56 1x3oA1 LYS 17 HA -0.04 0.02 0.38 -0.75 4.32 3.93 1x3oA1 LYS 17 HB2 -0.08 0.04 0.06 -0.04 1.87 1.85 1x3oA1 LYS 17 HB3 -0.06 -0.10 -0.12 -0.04 1.79 1.47 1x3oA1 LYS 17 HG2 -0.05 0.08 0.11 -0.04 1.46 1.56 1x3oA1 LYS 17 HG3 -0.06 -0.01 -0.07 -0.04 1.46 1.28 1x3oA1 LYS 17 HD2 -0.04 -0.10 -0.08 -0.04 1.69 1.42 1x3oA1 LYS 17 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1x3oA1 LYS 17 HE2 -0.03 0.00 0.07 -0.04 2.99 2.99 1x3oA1 LYS 17 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1x3oA1 LEU 18 H -0.05 0.66 -0.13 -0.55 8.37 8.31 1x3oA1 LEU 18 HA -0.03 0.06 0.76 -0.75 4.35 4.38 1x3oA1 LEU 18 HB2 -0.03 0.21 0.04 -0.04 1.64 1.81 1x3oA1 LEU 18 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 1x3oA1 LEU 18 HG -0.03 -0.08 -0.05 -0.04 1.64 1.44 1x3oA1 LEU 18 HD13 -0.12 -0.00 -0.21 -0.04 0.93 0.56 1x3oA1 LEU 18 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1x3oA1 GLN 19 H -0.02 0.26 -0.49 -0.55 8.47 7.68 1x3oA1 GLN 19 HA -0.01 0.12 0.38 -0.75 4.36 4.09 1x3oA1 GLN 19 HB2 -0.01 0.07 -0.28 -0.04 2.15 1.89 1x3oA1 GLN 19 HB3 -0.01 -0.10 0.23 -0.04 2.02 2.11 1x3oA1 GLN 19 HG2 -0.02 0.15 -0.05 -0.04 2.40 2.45 1x3oA1 GLN 19 HG3 -0.01 -0.10 -0.02 -0.04 2.39 2.22 1x3oA1 GLN 19 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.87 1x3oA1 GLN 19 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.61 1x3oA1 VAL 20 H -0.01 0.33 0.03 -0.55 8.24 8.05 1x3oA1 VAL 20 HA 0.00 0.16 0.87 -0.75 4.13 4.41 1x3oA1 VAL 20 HB 0.02 -0.08 -0.00 -0.04 2.12 2.01 1x3oA1 VAL 20 HG13 0.01 0.06 -0.18 -0.04 0.97 0.82 1x3oA1 VAL 20 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.66 1x3oA1 GLU 21 H 0.01 0.12 0.11 -0.55 8.60 8.28 1x3oA1 GLU 21 HA 0.00 0.17 0.49 -0.75 4.29 4.20 1x3oA1 GLU 21 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1x3oA1 GLU 21 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 1x3oA1 GLU 21 HG2 0.00 0.04 0.05 -0.04 2.34 2.40 1x3oA1 GLU 21 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1x3oA1 PRO 22 HA -0.01 0.12 0.38 -0.51 4.44 4.42 1x3oA1 PRO 22 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 1x3oA1 PRO 22 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1x3oA1 PRO 22 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 1x3oA1 PRO 22 HG3 -0.02 0.10 0.09 -0.04 2.03 2.17 1x3oA1 PRO 22 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1x3oA1 PRO 22 HD3 -0.01 0.23 0.25 -0.04 3.65 4.09 1x3oA1 GLU 23 H 0.02 0.08 -0.37 -0.55 8.60 7.77 1x3oA1 GLU 23 HA 0.04 0.08 0.28 -0.75 4.29 3.94 1x3oA1 GLU 23 HB2 0.02 -0.00 -0.05 -0.04 2.09 2.02 1x3oA1 GLU 23 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 1x3oA1 GLU 23 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1x3oA1 GLU 23 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1x3oA1 LYS 24 H 0.03 0.49 -0.35 -0.55 8.42 8.03 1x3oA1 LYS 24 HA 0.04 0.08 0.58 -0.75 4.32 4.26 1x3oA1 LYS 24 HB2 0.03 0.14 0.00 -0.04 1.87 2.00 1x3oA1 LYS 24 HB3 0.03 0.00 0.05 -0.04 1.79 1.84 1x3oA1 LYS 24 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1x3oA1 LYS 24 HG3 0.02 -0.10 -0.02 -0.04 1.46 1.32 1x3oA1 LYS 24 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1x3oA1 LYS 24 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1x3oA1 LYS 24 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 1x3oA1 LYS 24 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1x3oA1 VAL 25 H 0.04 0.44 -0.40 -0.55 8.24 7.77 1x3oA1 VAL 25 HA 0.08 0.07 0.58 -0.75 4.13 4.11 1x3oA1 VAL 25 HB -0.01 0.10 0.22 -0.04 2.12 2.38 1x3oA1 VAL 25 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 1x3oA1 VAL 25 HG23 0.02 0.03 -0.13 -0.04 0.95 0.82 1x3oA1 THR 26 H 0.10 0.33 -0.03 -0.55 8.28 8.13 1x3oA1 THR 26 HA 0.22 0.18 0.49 -0.75 4.39 4.53 1x3oA1 THR 26 HB 0.05 -0.13 0.12 -0.04 4.32 4.33 1x3oA1 THR 26 HG23 0.06 0.06 -0.06 -0.04 1.22 1.24 1x3oA1 LEU 27 H 0.04 0.17 0.14 -0.55 8.37 8.17 1x3oA1 LEU 27 HA 0.19 0.12 0.34 -0.75 4.35 4.25 1x3oA1 LEU 27 HB2 -0.24 0.06 0.13 -0.04 1.64 1.54 1x3oA1 LEU 27 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 1x3oA1 LEU 27 HG -0.04 -0.04 -0.13 -0.04 1.64 1.39 1x3oA1 LEU 27 HD13 -0.07 0.00 -0.00 -0.04 0.93 0.82 1x3oA1 LEU 27 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.73 1x3oA1 GLU 28 H 0.02 0.10 -0.13 -0.55 8.60 8.04 1x3oA1 GLU 28 HA -0.02 0.10 0.66 -0.75 4.29 4.28 1x3oA1 GLU 28 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.07 1x3oA1 GLU 28 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1x3oA1 GLU 28 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1x3oA1 GLU 28 HG3 -0.02 0.07 0.00 -0.04 2.34 2.35 1x3oA1 ALA 29 H 0.04 0.25 -0.46 -0.55 8.40 7.69 1x3oA1 ALA 29 HA 0.00 0.01 0.33 -0.75 4.34 3.93 1x3oA1 ALA 29 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 1x3oA1 ARG 30 H -0.03 0.12 0.22 -0.55 8.46 8.22 1x3oA1 ARG 30 HA -0.26 0.27 0.85 -0.75 4.34 4.45 1x3oA1 ARG 30 HB2 -0.03 -0.14 0.20 -0.04 1.90 1.89 1x3oA1 ARG 30 HB3 -0.07 -0.05 0.11 -0.04 1.80 1.76 1x3oA1 ARG 30 HG2 -0.10 0.03 -0.01 -0.04 1.67 1.55 1x3oA1 ARG 30 HG3 -0.07 0.13 0.04 -0.04 1.67 1.73 1x3oA1 ARG 30 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 1x3oA1 ARG 30 HD3 -0.04 0.05 0.02 -0.04 3.22 3.21 1x3oA1 PHE 31 H -0.47 0.68 0.29 -0.55 8.34 8.29 1x3oA1 PHE 31 HA 0.01 0.08 0.27 -0.75 4.62 4.23 1x3oA1 PHE 31 HB2 -0.00 0.00 0.09 -0.04 3.15 3.21 1x3oA1 PHE 31 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 1x3oA1 PHE 31 HD2 0.00 0.03 -0.08 -0.04 7.28 7.18 1x3oA1 PHE 31 HE2 0.00 0.04 -0.22 -0.04 7.38 7.16 1x3oA1 PHE 31 HZ 0.01 -0.02 -0.24 -0.04 7.32 7.03 1x3oA1 ILE 32 H 0.09 0.11 -0.10 -0.55 8.25 7.79 1x3oA1 ILE 32 HA 0.07 0.18 0.65 -0.75 4.18 4.33 1x3oA1 ILE 32 HB 0.03 -0.09 0.15 -0.04 1.89 1.94 1x3oA1 ILE 32 HG12 0.06 0.20 -0.03 -0.04 1.49 1.68 1x3oA1 ILE 32 HG13 0.10 -0.08 -0.02 -0.04 1.21 1.17 1x3oA1 ILE 32 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1x3oA1 ILE 32 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 1x3oA1 GLU 33 H 0.01 0.04 0.02 -0.55 8.60 8.13 1x3oA1 GLU 33 HA 0.01 0.14 0.34 -0.75 4.29 4.04 1x3oA1 GLU 33 HB2 -0.00 -0.08 0.10 -0.04 2.09 2.07 1x3oA1 GLU 33 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1x3oA1 GLU 33 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1x3oA1 GLU 33 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 1x3oA1 ASP 34 H 0.02 0.22 -0.15 -0.55 8.40 7.95 1x3oA1 ASP 34 HA 0.02 0.24 1.00 -0.75 4.63 5.14 1x3oA1 ASP 34 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1x3oA1 ASP 34 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 1x3oA1 LEU 35 H 0.07 0.28 -0.09 -0.55 8.37 8.09 1x3oA1 LEU 35 HA 0.05 0.20 0.84 -0.75 4.35 4.69 1x3oA1 LEU 35 HB2 0.14 0.07 0.09 -0.04 1.64 1.89 1x3oA1 LEU 35 HB3 0.07 0.01 0.05 -0.04 1.64 1.73 1x3oA1 LEU 35 HG 0.11 -0.07 -0.28 -0.04 1.64 1.36 1x3oA1 LEU 35 HD13 0.21 -0.02 -0.19 -0.04 0.93 0.88 1x3oA1 LEU 35 HD23 0.06 0.07 -0.26 -0.04 0.89 0.71 1x3oA1 GLY 36 H 0.05 0.20 -0.22 -0.55 8.43 7.91 1x3oA1 GLY 36 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 1x3oA1 GLY 36 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 1x3oA1 ALA 37 H 0.06 0.49 -0.04 -0.55 8.40 8.36 1x3oA1 ALA 37 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1x3oA1 ALA 37 HB3 0.04 -0.04 -0.13 -0.04 1.41 1.24 1x3oA1 ASP 38 H 0.00 0.06 0.21 -0.55 8.40 8.12 1x3oA1 ASP 38 HA 0.01 0.25 0.81 -0.75 4.63 4.95 1x3oA1 ASP 38 HB2 0.00 -0.11 0.22 -0.04 2.71 2.79 1x3oA1 ASP 38 HB3 0.00 0.19 0.11 -0.04 2.70 2.96 1x3oA1 SER 39 H 0.00 0.20 0.15 -0.55 8.46 8.27 1x3oA1 SER 39 HA 0.00 0.11 0.37 -0.75 4.49 4.21 1x3oA1 SER 39 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1x3oA1 SER 39 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 1x3oA1 LEU 40 H -0.01 0.12 -0.06 -0.55 8.37 7.88 1x3oA1 LEU 40 HA -0.01 0.08 0.43 -0.75 4.35 4.10 1x3oA1 LEU 40 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 1x3oA1 LEU 40 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1x3oA1 LEU 40 HG -0.02 0.05 -0.19 -0.04 1.64 1.45 1x3oA1 LEU 40 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1x3oA1 LEU 40 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1x3oA1 ASP 41 H -0.02 0.03 -0.29 -0.55 8.40 7.58 1x3oA1 ASP 41 HA -0.04 0.15 0.34 -0.75 4.63 4.33 1x3oA1 ASP 41 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 1x3oA1 ASP 41 HB3 -0.05 0.05 -0.05 -0.04 2.70 2.62 1x3oA1 THR 42 H -0.02 0.45 -0.26 -0.55 8.28 7.90 1x3oA1 THR 42 HA -0.08 0.04 0.39 -0.75 4.39 3.99 1x3oA1 THR 42 HB -0.01 0.10 0.12 -0.04 4.32 4.49 1x3oA1 THR 42 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.05 1x3oA1 VAL 43 H -0.02 0.42 -0.08 -0.55 8.24 8.01 1x3oA1 VAL 43 HA -0.03 0.04 0.47 -0.75 4.13 3.86 1x3oA1 VAL 43 HB -0.01 0.01 0.11 -0.04 2.12 2.18 1x3oA1 VAL 43 HG13 -0.02 0.04 0.04 -0.04 0.97 1.00 1x3oA1 VAL 43 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 1x3oA1 GLU 44 H -0.04 0.50 -0.17 -0.55 8.60 8.35 1x3oA1 GLU 44 HA -0.03 0.01 0.43 -0.75 4.29 3.94 1x3oA1 GLU 44 HB2 -0.04 0.10 0.15 -0.04 2.09 2.25 1x3oA1 GLU 44 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 1x3oA1 GLU 44 HG2 -0.02 0.04 0.07 -0.04 2.34 2.38 1x3oA1 GLU 44 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 1x3oA1 LEU 45 H -0.09 0.54 -0.28 -0.55 8.37 8.00 1x3oA1 LEU 45 HA -0.10 0.04 0.43 -0.75 4.35 3.96 1x3oA1 LEU 45 HB2 -0.21 0.10 0.07 -0.04 1.64 1.56 1x3oA1 LEU 45 HB3 -0.23 0.10 0.13 -0.04 1.64 1.60 1x3oA1 LEU 45 HG -0.27 0.00 -0.06 -0.04 1.64 1.27 1x3oA1 LEU 45 HD13 -0.87 0.01 -0.07 -0.04 0.93 -0.04 1x3oA1 LEU 45 HD23 -0.35 -0.01 -0.28 -0.04 0.89 0.20 1x3oA1 ILE 46 H -0.08 0.50 -0.08 -0.55 8.25 8.04 1x3oA1 ILE 46 HA -0.04 0.02 0.39 -0.75 4.18 3.80 1x3oA1 ILE 46 HB -0.03 0.08 0.17 -0.04 1.89 2.06 1x3oA1 ILE 46 HG12 -0.06 0.25 0.11 -0.04 1.49 1.75 1x3oA1 ILE 46 HG13 -0.03 -0.06 -0.00 -0.04 1.21 1.08 1x3oA1 ILE 46 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1x3oA1 ILE 46 HD13 -0.04 -0.00 0.00 -0.04 0.88 0.80 1x3oA1 MET 47 H -0.03 0.63 -0.11 -0.55 8.47 8.41 1x3oA1 MET 47 HA 0.00 0.00 0.43 -0.75 4.52 4.20 1x3oA1 MET 47 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 1x3oA1 MET 47 HB3 -0.01 -0.03 0.00 -0.04 2.03 1.95 1x3oA1 MET 47 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.59 1x3oA1 MET 47 HG3 -0.01 0.05 0.07 -0.04 2.56 2.63 1x3oA1 MET 47 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.04 1x3oA1 GLY 48 H -0.03 0.51 -0.34 -0.55 8.43 8.03 1x3oA1 GLY 48 HA2 -0.02 -0.01 0.45 -0.51 4.01 3.92 1x3oA1 GLY 48 HA3 -0.03 0.10 0.34 -0.51 4.01 3.92 1x3oA1 LEU 49 H 0.02 0.53 -0.21 -0.55 8.37 8.16 1x3oA1 LEU 49 HA 0.21 0.02 0.47 -0.75 4.35 4.29 1x3oA1 LEU 49 HB2 0.07 0.14 0.14 -0.04 1.64 1.95 1x3oA1 LEU 49 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.70 1x3oA1 LEU 49 HG 0.01 0.23 0.03 -0.04 1.64 1.87 1x3oA1 LEU 49 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1x3oA1 LEU 49 HD23 0.19 -0.02 -0.02 -0.04 0.89 1.00 1x3oA1 GLU 50 H 0.06 0.48 -0.15 -0.55 8.60 8.44 1x3oA1 GLU 50 HA 0.11 -0.04 0.41 -0.75 4.29 4.03 1x3oA1 GLU 50 HB2 0.03 0.07 0.20 -0.04 2.09 2.35 1x3oA1 GLU 50 HB3 0.04 0.08 0.09 -0.04 1.99 2.16 1x3oA1 GLU 50 HG2 0.06 -0.08 -0.06 -0.04 2.34 2.22 1x3oA1 GLU 50 HG3 0.04 0.22 0.04 -0.04 2.34 2.60 1x3oA1 ASP 51 H 0.02 0.58 -0.13 -0.55 8.40 8.32 1x3oA1 ASP 51 HA 0.00 0.04 0.47 -0.75 4.63 4.39 1x3oA1 ASP 51 HB2 -0.02 0.07 0.16 -0.04 2.71 2.87 1x3oA1 ASP 51 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1x3oA1 GLU 52 H -0.04 0.53 -0.09 -0.55 8.60 8.45 1x3oA1 GLU 52 HA -0.18 0.03 0.43 -0.75 4.29 3.82 1x3oA1 GLU 52 HB2 -0.18 0.00 0.14 -0.04 2.09 2.01 1x3oA1 GLU 52 HB3 -0.24 0.03 0.17 -0.04 1.99 1.91 1x3oA1 GLU 52 HG2 -0.48 -0.02 -0.06 -0.04 2.34 1.74 1x3oA1 GLU 52 HG3 -1.28 0.00 -0.25 -0.04 2.34 0.77 1x3oA1 PHE 53 H 0.10 0.48 -0.17 -0.55 8.34 8.19 1x3oA1 PHE 53 HA 0.01 0.17 0.82 -0.75 4.62 4.87 1x3oA1 PHE 53 HB2 0.04 0.10 0.06 -0.04 3.15 3.31 1x3oA1 PHE 53 HB3 0.03 -0.04 0.08 -0.04 3.06 3.09 1x3oA1 PHE 53 HD2 0.02 0.12 0.04 -0.04 7.28 7.42 1x3oA1 PHE 53 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 1x3oA1 PHE 53 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.29 1x3oA1 GLY 54 H 0.06 0.30 -0.31 -0.55 8.43 7.94 1x3oA1 GLY 54 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1x3oA1 GLY 54 HA3 0.05 -0.01 0.39 -0.51 4.01 3.92 1x3oA1 LEU 55 H 0.13 0.06 -0.18 -0.55 8.37 7.84 1x3oA1 LEU 55 HA 0.06 0.23 0.90 -0.75 4.35 4.79 1x3oA1 LEU 55 HB2 0.09 -0.09 0.02 -0.04 1.64 1.63 1x3oA1 LEU 55 HB3 0.07 0.10 -0.08 -0.04 1.64 1.70 1x3oA1 LEU 55 HG 0.20 0.01 -0.17 -0.04 1.64 1.64 1x3oA1 LEU 55 HD13 0.16 -0.03 -0.36 -0.04 0.93 0.66 1x3oA1 LEU 55 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1x3oA1 GLU 56 H 0.07 0.22 0.11 -0.55 8.60 8.46 1x3oA1 GLU 56 HA 0.06 0.18 0.88 -0.75 4.29 4.64 1x3oA1 GLU 56 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 1x3oA1 GLU 56 HB3 0.04 -0.04 -0.08 -0.04 1.99 1.87 1x3oA1 GLU 56 HG2 0.04 0.04 -0.24 -0.04 2.34 2.13 1x3oA1 GLU 56 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.24 1x3oA1 ILE 57 H 0.04 0.25 0.04 -0.55 8.25 8.04 1x3oA1 ILE 57 HA 0.10 0.15 0.86 -0.75 4.18 4.53 1x3oA1 ILE 57 HB -0.03 0.00 0.06 -0.04 1.89 1.88 1x3oA1 ILE 57 HG12 0.09 0.05 -0.17 -0.04 1.49 1.41 1x3oA1 ILE 57 HG13 0.10 -0.06 -0.37 -0.04 1.21 0.85 1x3oA1 ILE 57 HG23 -0.24 0.03 -0.14 -0.04 0.93 0.54 1x3oA1 ILE 57 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.73 1x3oA1 SER 58 H 0.04 0.15 0.10 -0.55 8.46 8.21 1x3oA1 SER 58 HA 0.01 0.15 0.44 -0.75 4.49 4.34 1x3oA1 SER 58 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 1x3oA1 SER 58 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 1x3oA1 ASP 59 H 0.00 0.20 0.17 -0.55 8.40 8.22 1x3oA1 ASP 59 HA -0.01 0.13 0.37 -0.75 4.63 4.37 1x3oA1 ASP 59 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1x3oA1 ASP 59 HB3 -0.00 0.05 0.03 -0.04 2.70 2.74 1x3oA1 GLU 60 H 0.00 0.03 -0.27 -0.55 8.60 7.82 1x3oA1 GLU 60 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1x3oA1 GLU 60 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 1x3oA1 GLU 60 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 1x3oA1 GLU 60 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 1x3oA1 GLU 60 HG3 0.00 0.03 0.00 -0.04 2.34 2.34 1x3oA1 GLU 61 H -0.01 0.01 -0.16 -0.55 8.60 7.89 1x3oA1 GLU 61 HA -0.02 0.07 0.33 -0.75 4.29 3.92 1x3oA1 GLU 61 HB2 -0.08 0.02 0.07 -0.04 2.09 2.07 1x3oA1 GLU 61 HB3 -0.17 0.06 -0.01 -0.04 1.99 1.83 1x3oA1 GLU 61 HG2 0.08 0.06 0.03 -0.04 2.34 2.47 1x3oA1 GLU 61 HG3 0.04 -0.11 0.07 -0.04 2.34 2.30 1x3oA1 ALA 62 H -0.06 0.59 -0.31 -0.55 8.40 8.07 1x3oA1 ALA 62 HA -0.10 0.01 0.33 -0.75 4.34 3.82 1x3oA1 ALA 62 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 1x3oA1 GLU 63 H -0.02 0.43 -0.26 -0.55 8.60 8.21 1x3oA1 GLU 63 HA 0.01 -0.00 0.32 -0.75 4.29 3.86 1x3oA1 GLU 63 HB2 -0.01 0.16 0.08 -0.04 2.09 2.29 1x3oA1 GLU 63 HB3 0.00 -0.07 0.07 -0.04 1.99 1.94 1x3oA1 GLU 63 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1x3oA1 GLU 63 HG3 -0.01 0.46 0.17 -0.04 2.34 2.92 1x3oA1 LYS 64 H -0.03 0.39 -0.64 -0.55 8.42 7.59 1x3oA1 LYS 64 HA -0.01 0.10 0.68 -0.75 4.32 4.34 1x3oA1 LYS 64 HB2 -0.02 0.15 0.08 -0.04 1.87 2.03 1x3oA1 LYS 64 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.74 1x3oA1 LYS 64 HG2 -0.01 0.15 -0.05 -0.04 1.46 1.51 1x3oA1 LYS 64 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 1x3oA1 LYS 64 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 1x3oA1 LYS 64 HD3 -0.00 0.06 -0.14 -0.04 1.68 1.55 1x3oA1 LYS 64 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1x3oA1 LYS 64 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1x3oA1 ILE 65 H -0.02 0.51 -0.14 -0.55 8.25 8.06 1x3oA1 ILE 65 HA -0.02 -0.04 0.66 -0.75 4.18 4.04 1x3oA1 ILE 65 HB 0.06 0.11 0.18 -0.04 1.89 2.20 1x3oA1 ILE 65 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.20 1x3oA1 ILE 65 HG13 -0.14 0.18 -0.04 -0.04 1.21 1.17 1x3oA1 ILE 65 HG23 0.18 -0.05 -0.19 -0.04 0.93 0.83 1x3oA1 ILE 65 HD13 -0.39 -0.02 -0.08 -0.04 0.88 0.34 1x3oA1 ARG 66 H -0.09 0.16 0.20 -0.55 8.46 8.17 1x3oA1 ARG 66 HA -0.10 0.20 0.78 -0.75 4.34 4.47 1x3oA1 ARG 66 HB2 -0.11 -0.00 0.11 -0.04 1.90 1.86 1x3oA1 ARG 66 HB3 -0.12 -0.11 0.04 -0.04 1.80 1.57 1x3oA1 ARG 66 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1x3oA1 ARG 66 HG3 -0.03 0.14 -0.16 -0.04 1.67 1.58 1x3oA1 ARG 66 HD2 -0.02 0.05 0.01 -0.04 3.22 3.22 1x3oA1 ARG 66 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 1x3oA1 THR 67 H -0.28 0.02 0.15 -0.55 8.28 7.62 1x3oA1 THR 67 HA -0.66 0.34 1.15 -0.75 4.39 4.47 1x3oA1 THR 67 HB -0.14 0.08 -0.00 -0.04 4.32 4.21 1x3oA1 THR 67 HG23 -0.14 0.00 -0.15 -0.04 1.22 0.90 1x3oA1 VAL 68 H -0.13 0.57 0.13 -0.55 8.24 8.26 1x3oA1 VAL 68 HA 0.25 0.07 0.41 -0.75 4.13 4.10 1x3oA1 VAL 68 HB 0.14 0.15 0.14 -0.04 2.12 2.50 1x3oA1 VAL 68 HG13 0.29 -0.01 -0.16 -0.04 0.97 1.05 1x3oA1 VAL 68 HG23 0.21 0.05 -0.05 -0.04 0.95 1.12 1x3oA1 LYS 69 H 0.00 0.34 0.04 -0.55 8.42 8.25 1x3oA1 LYS 69 HA 0.06 0.03 0.39 -0.75 4.32 4.05 1x3oA1 LYS 69 HB2 -0.00 0.15 0.07 -0.04 1.87 2.04 1x3oA1 LYS 69 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1x3oA1 LYS 69 HG2 0.00 -0.01 -0.21 -0.04 1.46 1.20 1x3oA1 LYS 69 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.42 1x3oA1 LYS 69 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1x3oA1 LYS 69 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1x3oA1 LYS 69 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1x3oA1 LYS 69 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1x3oA1 ASP 70 H -0.05 0.03 -0.32 -0.55 8.40 7.51 1x3oA1 ASP 70 HA 0.02 0.07 0.36 -0.75 4.63 4.32 1x3oA1 ASP 70 HB2 -0.07 0.09 0.15 -0.04 2.71 2.84 1x3oA1 ASP 70 HB3 -0.01 0.10 0.06 -0.04 2.70 2.81 1x3oA1 ALA 71 H 0.08 0.41 -0.30 -0.55 8.40 8.04 1x3oA1 ALA 71 HA 0.10 0.03 0.42 -0.75 4.34 4.13 1x3oA1 ALA 71 HB3 0.21 0.04 0.07 -0.04 1.41 1.69 1x3oA1 VAL 72 H 0.10 0.63 -0.01 -0.55 8.24 8.42 1x3oA1 VAL 72 HA 0.02 0.03 0.36 -0.75 4.13 3.78 1x3oA1 VAL 72 HB 0.10 0.05 0.15 -0.04 2.12 2.37 1x3oA1 VAL 72 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.88 1x3oA1 VAL 72 HG23 0.26 0.03 -0.04 -0.04 0.95 1.16 1x3oA1 GLU 73 H 0.05 0.71 -0.10 -0.55 8.60 8.72 1x3oA1 GLU 73 HA 0.01 0.00 0.38 -0.75 4.29 3.93 1x3oA1 GLU 73 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1x3oA1 GLU 73 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 1x3oA1 GLU 73 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1x3oA1 GLU 73 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 1x3oA1 TYR 74 H 0.15 0.53 -0.20 -0.55 8.29 8.21 1x3oA1 TYR 74 HA -0.02 0.00 0.40 -0.75 4.56 4.19 1x3oA1 TYR 74 HB2 -0.01 0.03 0.12 -0.04 3.06 3.16 1x3oA1 TYR 74 HB3 -0.02 0.11 0.20 -0.04 2.98 3.22 1x3oA1 TYR 74 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 1x3oA1 TYR 74 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1x3oA1 ILE 75 H 0.07 0.62 -0.08 -0.55 8.25 8.31 1x3oA1 ILE 75 HA -0.19 -0.00 0.38 -0.75 4.18 3.62 1x3oA1 ILE 75 HB -0.24 0.07 0.13 -0.04 1.89 1.81 1x3oA1 ILE 75 HG12 -0.15 -0.05 -0.01 -0.04 1.49 1.24 1x3oA1 ILE 75 HG13 0.05 0.12 0.10 -0.04 1.21 1.44 1x3oA1 ILE 75 HG23 -0.74 -0.01 -0.10 -0.04 0.93 0.04 1x3oA1 ILE 75 HD13 -0.58 -0.03 -0.08 -0.04 0.88 0.15 1x3oA1 LYS 76 H -0.07 0.61 -0.12 -0.55 8.42 8.28 1x3oA1 LYS 76 HA -0.06 0.03 0.35 -0.75 4.32 3.88 1x3oA1 LYS 76 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 1x3oA1 LYS 76 HB3 -0.03 0.06 0.12 -0.04 1.79 1.90 1x3oA1 LYS 76 HG2 -0.03 0.05 -0.17 -0.04 1.46 1.27 1x3oA1 LYS 76 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 1x3oA1 LYS 76 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1x3oA1 LYS 76 HD3 0.00 -0.14 0.00 -0.04 1.68 1.51 1x3oA1 LYS 76 HE2 -0.00 -0.10 -0.01 -0.04 2.99 2.84 1x3oA1 LYS 76 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.94 1x3oA1 ALA 77 H -0.11 0.47 -0.29 -0.55 8.40 7.93 1x3oA1 ALA 77 HA -0.07 0.02 0.44 -0.75 4.34 3.97 1x3oA1 ALA 77 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 1x3oA1 LYS 78 H -0.27 0.46 -0.05 -0.55 8.42 8.00 1x3oA1 LYS 78 HA -0.15 -0.00 0.41 -0.75 4.32 3.81 1x3oA1 LYS 78 HB2 -0.24 0.05 0.17 -0.04 1.87 1.81 1x3oA1 LYS 78 HB3 -0.15 -0.03 -0.01 -0.04 1.79 1.56 1x3oA1 LYS 78 HG2 -0.69 0.06 0.08 -0.04 1.46 0.87 1x3oA1 LYS 78 HG3 -0.83 -0.07 -0.04 -0.04 1.46 0.48 1x3oA1 LYS 78 HD2 -0.18 0.02 0.03 -0.04 1.69 1.52 1x3oA1 LYS 78 HD3 -0.30 -0.08 0.01 -0.04 1.68 1.28 1x3oA1 LYS 78 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1x3oA1 LYS 78 HE3 -0.07 0.05 0.00 -0.04 2.99 2.93 1x3oA1 LEU 79 H -0.11 0.57 0.00 -0.55 8.37 8.29 1x3oA1 LEU 79 HA -0.02 0.01 0.39 -0.75 4.35 3.98 1x3oA1 LEU 79 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1x3oA1 LEU 79 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1x3oA1 LEU 79 HG -0.08 0.10 0.10 -0.04 1.64 1.72 1x3oA1 LEU 79 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1x3oA1 LEU 79 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1x3oA1 GLY 80 H -0.05 0.42 -0.42 -0.55 8.43 7.84 1x3oA1 GLY 80 HA2 -0.03 0.04 0.13 -0.51 4.01 3.65 1x3oA1 GLY 80 HA3 -0.02 0.17 0.72 -0.51 4.01 4.37