============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 11 0.840 0.474 -1.999 3.026 -99.200 -91.000 TYR 17 0.840 6.530 3.945 -8.830 -99.200 -91.000 PHE 27 1.000 6.603 -1.238 -6.893 -99.200 -91.000 TRP 43 1.040 3.280 10.243 -4.822 -99.200 -91.000 TRP6 43 1.020 4.281 8.879 -6.466 -99.200 -91.000 TRP 44 1.040 1.109 5.609 1.473 -99.200 -91.000 TRP6 44 1.020 -0.423 3.836 1.749 -99.200 -91.000 TYR 45 0.840 11.656 5.635 0.886 -99.200 -91.000 PHE 48 1.000 11.133 -5.747 -5.640 -99.200 -91.000 TRP 54 1.040 9.622 8.610 -1.012 -99.200 -91.000 TRP6 54 1.020 8.336 8.895 0.946 -99.200 -91.000 HIS 58 0.900 -3.566 6.551 -5.764 -99.200 -91.000 TYR 59 0.840 0.567 2.383 -9.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ekhA9 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 2ekhA9 GLY 1 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60 2ekhA9 SER 2 H -0.00 0.13 0.07 -0.55 8.46 8.11 2ekhA9 SER 2 HA -0.00 0.11 0.83 -0.75 4.49 4.68 2ekhA9 SER 2 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2ekhA9 SER 2 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2ekhA9 SER 3 H -0.00 0.12 0.19 -0.55 8.46 8.22 2ekhA9 SER 3 HA -0.00 0.21 0.88 -0.75 4.49 4.82 2ekhA9 SER 3 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2ekhA9 SER 3 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2ekhA9 GLY 4 H -0.00 0.06 0.19 -0.55 8.43 8.13 2ekhA9 GLY 4 HA2 -0.00 0.03 0.26 -0.51 4.01 3.78 2ekhA9 GLY 4 HA3 -0.00 0.25 0.79 -0.51 4.01 4.54 2ekhA9 SER 5 H -0.00 0.17 0.07 -0.55 8.46 8.16 2ekhA9 SER 5 HA -0.00 0.12 0.60 -0.75 4.49 4.45 2ekhA9 SER 5 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2ekhA9 SER 5 HB3 -0.00 0.01 0.22 -0.04 3.93 4.11 2ekhA9 SER 6 H -0.01 0.35 0.13 -0.55 8.46 8.38 2ekhA9 SER 6 HA -0.01 0.06 0.48 -0.75 4.49 4.27 2ekhA9 SER 6 HB2 -0.01 0.02 0.22 -0.04 3.95 4.14 2ekhA9 SER 6 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2ekhA9 GLY 7 H -0.01 0.36 0.12 -0.55 8.43 8.35 2ekhA9 GLY 7 HA2 -0.01 0.19 0.82 -0.51 4.01 4.50 2ekhA9 GLY 7 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2ekhA9 ALA 8 H -0.01 0.13 -0.01 -0.55 8.40 7.96 2ekhA9 ALA 8 HA -0.01 0.29 0.94 -0.75 4.34 4.80 2ekhA9 ALA 8 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 2ekhA9 THR 9 H 0.05 0.34 0.19 -0.55 8.28 8.31 2ekhA9 THR 9 HA -0.02 0.14 0.92 -0.75 4.39 4.68 2ekhA9 THR 9 HB 0.20 -0.02 0.08 -0.04 4.32 4.55 2ekhA9 THR 9 HG23 -0.33 0.03 -0.09 -0.04 1.22 0.79 2ekhA9 SER 10 H -0.04 0.16 0.17 -0.55 8.46 8.20 2ekhA9 SER 10 HA 0.12 0.18 0.96 -0.75 4.49 5.00 2ekhA9 SER 10 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2ekhA9 SER 10 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 2ekhA9 TYR 11 H 0.23 0.64 0.47 -0.55 8.29 9.08 2ekhA9 TYR 11 HA 0.00 0.23 1.02 -0.75 4.56 5.06 2ekhA9 TYR 11 HB2 0.01 -0.05 0.05 -0.04 3.06 3.03 2ekhA9 TYR 11 HB3 0.02 -0.00 0.20 -0.04 2.98 3.17 2ekhA9 TYR 11 HD2 0.06 0.07 -0.18 -0.04 7.15 7.06 2ekhA9 TYR 11 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 2ekhA9 MET 12 H 0.13 0.33 0.32 -0.55 8.47 8.70 2ekhA9 MET 12 HA -0.00 0.15 0.97 -0.75 4.52 4.88 2ekhA9 MET 12 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2ekhA9 MET 12 HB3 0.01 0.09 -0.12 -0.04 2.03 1.97 2ekhA9 MET 12 HG2 0.00 -0.01 -0.09 -0.04 2.63 2.50 2ekhA9 MET 12 HG3 -0.00 0.00 -0.16 -0.04 2.56 2.36 2ekhA9 MET 12 HE3 0.01 0.01 -0.15 -0.04 2.10 1.92 2ekhA9 THR 13 H -0.06 0.39 0.13 -0.55 8.28 8.20 2ekhA9 THR 13 HA 0.01 0.16 0.73 -0.75 4.39 4.53 2ekhA9 THR 13 HB 0.14 0.17 0.12 -0.04 4.32 4.71 2ekhA9 THR 13 HG23 -0.68 0.06 -0.02 -0.04 1.22 0.54 2ekhA9 CYS 14 H 0.06 0.61 0.32 -0.55 8.50 8.95 2ekhA9 CYS 14 HA 0.02 0.11 0.68 -0.75 4.58 4.64 2ekhA9 CYS 14 HB2 0.00 0.03 0.02 -0.04 2.97 2.98 2ekhA9 CYS 14 HB3 -0.03 0.05 0.03 -0.04 2.97 2.98 2ekhA9 SER 15 H 0.13 0.17 0.03 -0.55 8.46 8.25 2ekhA9 SER 15 HA 0.06 0.11 0.53 -0.75 4.49 4.43 2ekhA9 SER 15 HB2 -0.08 0.06 -0.31 -0.04 3.95 3.58 2ekhA9 SER 15 HB3 0.02 0.01 -0.12 -0.04 3.93 3.79 2ekhA9 ALA 16 H 0.09 0.12 0.10 -0.55 8.40 8.17 2ekhA9 ALA 16 HA 0.13 0.35 0.59 -0.75 4.34 4.66 2ekhA9 ALA 16 HB3 0.03 -0.04 0.05 -0.04 1.41 1.40 2ekhA9 TYR 17 H -0.34 0.39 0.30 -0.55 8.29 8.09 2ekhA9 TYR 17 HA -0.24 0.14 0.85 -0.75 4.56 4.56 2ekhA9 TYR 17 HB2 -0.49 0.01 0.02 -0.04 3.06 2.56 2ekhA9 TYR 17 HB3 -1.75 -0.02 0.17 -0.04 2.98 1.34 2ekhA9 TYR 17 HD2 -0.63 -0.01 -0.08 -0.04 7.15 6.39 2ekhA9 TYR 17 HE2 0.11 -0.12 -0.15 -0.04 6.85 6.65 2ekhA9 GLN 18 H -0.81 0.18 0.14 -0.55 8.47 7.43 2ekhA9 GLN 18 HA -0.33 0.12 0.86 -0.75 4.36 4.26 2ekhA9 GLN 18 HB2 -0.21 0.02 -0.03 -0.04 2.15 1.88 2ekhA9 GLN 18 HB3 -0.30 -0.02 0.05 -0.04 2.02 1.71 2ekhA9 GLN 18 HG2 -0.16 0.13 -0.09 -0.04 2.40 2.23 2ekhA9 GLN 18 HG3 -0.12 -0.01 -0.02 -0.04 2.39 2.19 2ekhA9 GLN 18 HE21 -0.09 0.22 -0.13 -0.04 6.97 6.93 2ekhA9 GLN 18 HE22 -0.06 -0.04 -0.07 -0.04 7.69 7.48 2ekhA9 LYS 19 H -0.18 0.14 0.03 -0.55 8.42 7.85 2ekhA9 LYS 19 HA 0.01 0.06 0.51 -0.75 4.32 4.15 2ekhA9 LYS 19 HB2 0.11 0.14 -0.36 -0.04 1.87 1.72 2ekhA9 LYS 19 HB3 0.16 -0.12 -0.54 -0.04 1.79 1.24 2ekhA9 LYS 19 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 2ekhA9 LYS 19 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 2ekhA9 LYS 19 HD2 0.01 -0.03 -0.18 -0.04 1.69 1.45 2ekhA9 LYS 19 HD3 0.01 -0.04 -0.78 -0.04 1.68 0.84 2ekhA9 LYS 19 HE2 0.04 -0.12 -0.54 -0.04 2.99 2.34 2ekhA9 LYS 19 HE3 0.08 0.42 -0.16 -0.04 2.99 3.29 2ekhA9 VAL 20 H 0.04 0.02 0.17 -0.55 8.24 7.92 2ekhA9 VAL 20 HA -0.03 0.23 0.81 -0.75 4.13 4.38 2ekhA9 VAL 20 HB -0.04 0.06 0.01 -0.04 2.12 2.11 2ekhA9 VAL 20 HG13 -0.05 -0.01 0.06 -0.04 0.97 0.93 2ekhA9 VAL 20 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.86 2ekhA9 GLN 21 H 0.03 -0.05 0.17 -0.55 8.47 8.06 2ekhA9 GLN 21 HA 0.00 0.28 0.92 -0.75 4.36 4.81 2ekhA9 GLN 21 HB2 0.01 -0.06 0.15 -0.04 2.15 2.21 2ekhA9 GLN 21 HB3 0.02 -0.07 0.13 -0.04 2.02 2.04 2ekhA9 GLN 21 HG2 -0.06 -0.01 -0.07 -0.04 2.40 2.22 2ekhA9 GLN 21 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 2ekhA9 GLN 21 HE21 -0.05 -0.04 -0.09 -0.04 6.97 6.75 2ekhA9 GLN 21 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 2ekhA9 ASP 22 H 0.03 0.16 0.15 -0.55 8.40 8.20 2ekhA9 ASP 22 HA 0.05 0.13 0.33 -0.75 4.63 4.39 2ekhA9 ASP 22 HB2 0.04 -0.04 0.06 -0.04 2.71 2.74 2ekhA9 ASP 22 HB3 0.04 0.06 0.08 -0.04 2.70 2.85 2ekhA9 SER 23 H 0.08 -0.12 -0.39 -0.55 8.46 7.48 2ekhA9 SER 23 HA 0.15 0.12 0.47 -0.75 4.49 4.48 2ekhA9 SER 23 HB2 0.15 -0.14 0.10 -0.04 3.95 4.02 2ekhA9 SER 23 HB3 0.30 0.04 0.02 -0.04 3.93 4.24 2ekhA9 GLU 24 H 0.17 -0.09 -0.07 -0.55 8.60 8.07 2ekhA9 GLU 24 HA 0.29 -0.20 0.55 -0.75 4.29 4.18 2ekhA9 GLU 24 HB2 0.19 -0.09 0.15 -0.04 2.09 2.30 2ekhA9 GLU 24 HB3 0.40 0.09 0.08 -0.04 1.99 2.52 2ekhA9 GLU 24 HG2 0.25 0.15 0.16 -0.04 2.34 2.86 2ekhA9 GLU 24 HG3 0.39 -0.20 0.19 -0.04 2.34 2.68 2ekhA9 ILE 25 H 0.23 0.10 0.08 -0.55 8.25 8.12 2ekhA9 ILE 25 HA 0.14 0.20 0.77 -0.75 4.18 4.53 2ekhA9 ILE 25 HB 0.13 0.14 -0.16 -0.04 1.89 1.96 2ekhA9 ILE 25 HG12 0.19 0.04 -0.08 -0.04 1.49 1.60 2ekhA9 ILE 25 HG13 0.24 -0.01 -0.12 -0.04 1.21 1.28 2ekhA9 ILE 25 HG23 0.12 -0.00 -0.20 -0.04 0.93 0.80 2ekhA9 ILE 25 HD13 0.35 -0.00 -0.60 -0.04 0.88 0.59 2ekhA9 SER 26 H 0.09 0.18 0.11 -0.55 8.46 8.28 2ekhA9 SER 26 HA -0.09 0.18 0.72 -0.75 4.49 4.54 2ekhA9 SER 26 HB2 -0.11 0.18 0.13 -0.04 3.95 4.11 2ekhA9 SER 26 HB3 -0.09 -0.38 0.19 -0.04 3.93 3.60 2ekhA9 PHE 27 H -0.75 0.21 0.29 -0.55 8.34 7.54 2ekhA9 PHE 27 HA -0.16 0.20 0.90 -0.75 4.62 4.81 2ekhA9 PHE 27 HB2 -0.75 0.10 0.03 -0.04 3.15 2.49 2ekhA9 PHE 27 HB3 -0.71 -0.01 -0.11 -0.04 3.06 2.19 2ekhA9 PHE 27 HD2 -0.11 0.12 -0.16 -0.04 7.28 7.09 2ekhA9 PHE 27 HE2 -0.10 0.04 -0.03 -0.04 7.38 7.25 2ekhA9 PHE 27 HZ -0.20 -0.05 -0.06 -0.04 7.32 6.98 2ekhA9 PRO 28 HA 0.06 0.05 0.38 -0.51 4.44 4.42 2ekhA9 PRO 28 HB2 0.07 0.08 -0.11 -0.04 2.28 2.28 2ekhA9 PRO 28 HB3 0.08 0.04 0.05 -0.04 2.02 2.14 2ekhA9 PRO 28 HG2 0.07 0.02 -0.11 -0.04 2.03 1.97 2ekhA9 PRO 28 HG3 0.17 0.06 -0.00 -0.04 2.03 2.22 2ekhA9 PRO 28 HD2 -0.31 0.10 0.18 -0.04 3.68 3.61 2ekhA9 PRO 28 HD3 0.13 0.17 0.14 -0.04 3.65 4.05 2ekhA9 ALA 29 H 0.06 0.13 0.03 -0.55 8.40 8.08 2ekhA9 ALA 29 HA 0.10 0.17 0.43 -0.75 4.34 4.28 2ekhA9 ALA 29 HB3 0.05 0.00 -0.07 -0.04 1.41 1.35 2ekhA9 GLY 30 H 0.03 0.13 0.14 -0.55 8.43 8.19 2ekhA9 GLY 30 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 2ekhA9 GLY 30 HA3 0.03 0.18 0.87 -0.51 4.01 4.58 2ekhA9 VAL 31 H -0.01 0.07 0.19 -0.55 8.24 7.93 2ekhA9 VAL 31 HA 0.05 0.16 0.94 -0.75 4.13 4.53 2ekhA9 VAL 31 HB 0.25 0.06 0.06 -0.04 2.12 2.44 2ekhA9 VAL 31 HG13 0.16 -0.02 -0.29 -0.04 0.97 0.78 2ekhA9 VAL 31 HG23 -0.33 0.03 -0.04 -0.04 0.95 0.57 2ekhA9 GLU 32 H 0.05 0.11 0.18 -0.55 8.60 8.39 2ekhA9 GLU 32 HA -0.02 0.12 0.82 -0.75 4.29 4.44 2ekhA9 GLU 32 HB2 0.01 0.15 0.16 -0.04 2.09 2.36 2ekhA9 GLU 32 HB3 0.02 -0.05 0.14 -0.04 1.99 2.05 2ekhA9 GLU 32 HG2 0.03 0.02 -0.37 -0.04 2.34 1.98 2ekhA9 GLU 32 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 2ekhA9 VAL 33 H 0.01 0.63 0.41 -0.55 8.24 8.73 2ekhA9 VAL 33 HA 0.02 0.22 0.75 -0.75 4.13 4.36 2ekhA9 VAL 33 HB -0.15 -0.10 -0.05 -0.04 2.12 1.78 2ekhA9 VAL 33 HG13 -0.49 0.04 -0.31 -0.04 0.97 0.16 2ekhA9 VAL 33 HG23 -0.17 0.00 -0.18 -0.04 0.95 0.57 2ekhA9 GLN 34 H -0.02 0.47 0.31 -0.55 8.47 8.68 2ekhA9 GLN 34 HA 0.04 0.13 0.88 -0.75 4.36 4.66 2ekhA9 GLN 34 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2ekhA9 GLN 34 HB3 -0.04 -0.01 0.19 -0.04 2.02 2.12 2ekhA9 GLN 34 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.24 2ekhA9 GLN 34 HG3 -0.01 0.07 -0.30 -0.04 2.39 2.10 2ekhA9 GLN 34 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2ekhA9 GLN 34 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2ekhA9 VAL 35 H 0.08 0.45 0.18 -0.55 8.24 8.40 2ekhA9 VAL 35 HA -0.07 0.13 0.66 -0.75 4.13 4.09 2ekhA9 VAL 35 HB 0.03 0.06 0.24 -0.04 2.12 2.41 2ekhA9 VAL 35 HG13 -0.19 -0.00 -0.26 -0.04 0.97 0.47 2ekhA9 VAL 35 HG23 -0.28 -0.03 -0.07 -0.04 0.95 0.53 2ekhA9 LEU 36 H -0.12 0.66 0.41 -0.55 8.37 8.78 2ekhA9 LEU 36 HA -0.04 0.06 0.55 -0.75 4.35 4.17 2ekhA9 LEU 36 HB2 -0.00 -0.04 0.18 -0.04 1.64 1.73 2ekhA9 LEU 36 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2ekhA9 LEU 36 HG -0.12 0.09 -0.06 -0.04 1.64 1.51 2ekhA9 LEU 36 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2ekhA9 LEU 36 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 2ekhA9 GLU 37 H -0.07 0.21 0.25 -0.55 8.60 8.44 2ekhA9 GLU 37 HA -0.03 0.26 0.92 -0.75 4.29 4.68 2ekhA9 GLU 37 HB2 0.03 0.00 -0.07 -0.04 2.09 2.01 2ekhA9 GLU 37 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.94 2ekhA9 GLU 37 HG2 0.12 -0.01 0.01 -0.04 2.34 2.42 2ekhA9 GLU 37 HG3 0.15 0.05 0.06 -0.04 2.34 2.56 2ekhA9 LYS 38 H -0.01 0.25 0.18 -0.55 8.42 8.29 2ekhA9 LYS 38 HA 0.06 0.09 0.97 -0.75 4.32 4.69 2ekhA9 LYS 38 HB2 -0.34 0.01 0.00 -0.04 1.87 1.50 2ekhA9 LYS 38 HB3 -0.72 0.05 -0.09 -0.04 1.79 0.98 2ekhA9 LYS 38 HG2 -1.30 0.01 -0.11 -0.04 1.46 0.02 2ekhA9 LYS 38 HG3 -0.54 0.01 -0.39 -0.04 1.46 0.50 2ekhA9 LYS 38 HD2 -0.79 0.01 -0.09 -0.04 1.69 0.78 2ekhA9 LYS 38 HD3 -2.54 0.01 -0.09 -0.04 1.68 -0.98 2ekhA9 LYS 38 HE2 -1.50 -0.02 -0.09 -0.04 2.99 1.34 2ekhA9 LYS 38 HE3 -0.58 0.04 -0.10 -0.04 2.99 2.31 2ekhA9 GLN 39 H 0.62 0.32 0.07 -0.55 8.47 8.93 2ekhA9 GLN 39 HA 0.18 0.19 0.98 -0.75 4.36 4.97 2ekhA9 GLN 39 HB2 0.39 0.23 0.18 -0.04 2.15 2.91 2ekhA9 GLN 39 HB3 0.15 -0.14 0.07 -0.04 2.02 2.05 2ekhA9 GLN 39 HG2 0.48 -0.03 -0.31 -0.04 2.40 2.49 2ekhA9 GLN 39 HG3 -0.24 -0.00 -0.04 -0.04 2.39 2.07 2ekhA9 GLN 39 HE21 -0.38 -0.01 -0.03 -0.04 6.97 6.51 2ekhA9 GLN 39 HE22 -0.08 0.02 -0.00 -0.04 7.69 7.59 2ekhA9 GLU 40 H 0.12 0.20 0.14 -0.55 8.60 8.51 2ekhA9 GLU 40 HA 0.15 0.12 0.32 -0.75 4.29 4.12 2ekhA9 GLU 40 HB2 0.08 -0.06 0.13 -0.04 2.09 2.19 2ekhA9 GLU 40 HB3 0.08 0.07 0.00 -0.04 1.99 2.10 2ekhA9 GLU 40 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 2ekhA9 GLU 40 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 2ekhA9 SER 41 H 0.13 0.02 -0.20 -0.55 8.46 7.87 2ekhA9 SER 41 HA 0.12 0.08 0.33 -0.75 4.49 4.27 2ekhA9 SER 41 HB2 0.21 0.05 0.03 -0.04 3.95 4.20 2ekhA9 SER 41 HB3 0.11 0.02 0.09 -0.04 3.93 4.11 2ekhA9 GLY 42 H 0.27 0.17 -0.41 -0.55 8.43 7.91 2ekhA9 GLY 42 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 2ekhA9 GLY 42 HA3 -0.09 0.16 0.81 -0.51 4.01 4.38 2ekhA9 TRP 43 H 0.41 0.01 -0.02 -0.55 7.97 7.83 2ekhA9 TRP 43 HA 0.02 0.10 0.52 -0.75 4.62 4.51 2ekhA9 TRP 43 HB2 0.07 -0.06 0.07 -0.04 3.23 3.27 2ekhA9 TRP 43 HB3 0.30 0.04 -0.18 -0.04 3.23 3.34 2ekhA9 TRP 43 HD1 0.02 -0.04 -0.11 -0.04 7.22 7.04 2ekhA9 TRP 43 HE1 0.03 0.04 -0.06 -0.04 10.20 10.17 2ekhA9 TRP 43 HE3 0.17 -0.03 -0.68 -0.04 7.59 7.01 2ekhA9 TRP 43 HZ2 0.05 0.02 -0.01 -0.04 7.44 7.46 2ekhA9 TRP 43 HZ3 0.19 0.17 0.14 -0.04 7.13 7.59 2ekhA9 TRP 43 HH2 0.19 0.03 0.04 -0.04 7.19 7.41 2ekhA9 TRP 44 H 0.24 0.73 0.36 -0.55 7.97 8.75 2ekhA9 TRP 44 HA 0.34 0.07 1.05 -0.75 4.62 5.33 2ekhA9 TRP 44 HB2 -0.07 0.03 0.08 -0.04 3.23 3.23 2ekhA9 TRP 44 HB3 -0.06 0.11 0.04 -0.04 3.23 3.28 2ekhA9 TRP 44 HD1 0.17 -0.09 -0.79 -0.04 7.22 6.47 2ekhA9 TRP 44 HE1 0.01 0.10 -0.13 -0.04 10.20 10.14 2ekhA9 TRP 44 HE3 -0.40 -0.01 -0.07 -0.04 7.59 7.07 2ekhA9 TRP 44 HZ2 -0.06 0.02 -0.04 -0.04 7.44 7.33 2ekhA9 TRP 44 HZ3 -0.43 0.01 -0.07 -0.04 7.13 6.60 2ekhA9 TRP 44 HH2 -0.06 0.02 -0.04 -0.04 7.19 7.07 2ekhA9 TYR 45 H -0.04 0.62 0.26 -0.55 8.29 8.58 2ekhA9 TYR 45 HA -0.75 0.14 0.68 -0.75 4.56 3.87 2ekhA9 TYR 45 HB2 -2.59 -0.02 0.04 -0.04 3.06 0.45 2ekhA9 TYR 45 HB3 -0.69 -0.24 0.25 -0.04 2.98 2.26 2ekhA9 TYR 45 HD2 -1.25 -0.08 -0.29 -0.04 7.15 5.48 2ekhA9 TYR 45 HE2 -0.15 -0.02 -0.17 -0.04 6.85 6.47 2ekhA9 VAL 46 H -0.29 0.64 0.49 -0.55 8.24 8.53 2ekhA9 VAL 46 HA -0.18 0.30 0.95 -0.75 4.13 4.45 2ekhA9 VAL 46 HB -0.15 -0.06 -0.07 -0.04 2.12 1.80 2ekhA9 VAL 46 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.54 2ekhA9 VAL 46 HG23 -0.06 0.02 0.04 -0.04 0.95 0.90 2ekhA9 ARG 47 H -0.12 0.22 0.30 -0.55 8.46 8.31 2ekhA9 ARG 47 HA -0.14 0.27 1.22 -0.75 4.34 4.93 2ekhA9 ARG 47 HB2 -0.16 -0.00 -0.06 -0.04 1.90 1.63 2ekhA9 ARG 47 HB3 -0.07 -0.11 0.20 -0.04 1.80 1.78 2ekhA9 ARG 47 HG2 -0.04 -0.08 -0.33 -0.04 1.67 1.18 2ekhA9 ARG 47 HG3 -0.08 0.11 -0.21 -0.04 1.67 1.45 2ekhA9 ARG 47 HD2 -0.04 0.06 -0.12 -0.04 3.22 3.08 2ekhA9 ARG 47 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.99 2ekhA9 PHE 48 H 0.09 0.48 0.09 -0.55 8.34 8.45 2ekhA9 PHE 48 HA -0.05 0.18 1.00 -0.75 4.62 5.00 2ekhA9 PHE 48 HB2 0.02 -0.01 -0.09 -0.04 3.15 3.03 2ekhA9 PHE 48 HB3 0.06 -0.01 0.11 -0.04 3.06 3.18 2ekhA9 PHE 48 HD2 0.03 0.07 0.05 -0.04 7.28 7.39 2ekhA9 PHE 48 HE2 0.04 0.00 0.01 -0.04 7.38 7.40 2ekhA9 PHE 48 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 2ekhA9 GLY 49 H -0.10 0.23 0.03 -0.55 8.43 8.05 2ekhA9 GLY 49 HA2 -0.17 0.05 0.37 -0.51 4.01 3.74 2ekhA9 GLY 49 HA3 -0.30 0.07 0.55 -0.51 4.01 3.82 2ekhA9 GLU 50 H -0.11 0.27 0.23 -0.55 8.60 8.44 2ekhA9 GLU 50 HA -0.04 0.21 0.84 -0.75 4.29 4.55 2ekhA9 GLU 50 HB2 -0.05 -0.04 0.00 -0.04 2.09 1.96 2ekhA9 GLU 50 HB3 -0.03 0.01 0.14 -0.04 1.99 2.08 2ekhA9 GLU 50 HG2 -0.01 0.01 0.14 -0.04 2.34 2.43 2ekhA9 GLU 50 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2ekhA9 LEU 51 H -0.02 0.19 -0.40 -0.55 8.37 7.59 2ekhA9 LEU 51 HA 0.01 0.19 0.74 -0.75 4.35 4.54 2ekhA9 LEU 51 HB2 0.09 0.00 -0.00 -0.04 1.64 1.69 2ekhA9 LEU 51 HB3 0.07 0.05 0.03 -0.04 1.64 1.74 2ekhA9 LEU 51 HG 0.02 -0.15 -0.55 -0.04 1.64 0.91 2ekhA9 LEU 51 HD13 0.09 0.01 -0.02 -0.04 0.93 0.96 2ekhA9 LEU 51 HD23 0.04 0.06 0.07 -0.04 0.89 1.01 2ekhA9 GLU 52 H -0.00 0.28 0.11 -0.55 8.60 8.44 2ekhA9 GLU 52 HA -0.31 0.23 1.13 -0.75 4.29 4.58 2ekhA9 GLU 52 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.02 2ekhA9 GLU 52 HB3 -1.03 0.03 -0.05 -0.04 1.99 0.91 2ekhA9 GLU 52 HG2 -0.19 0.02 -0.16 -0.04 2.34 1.96 2ekhA9 GLU 52 HG3 -0.09 -0.14 -0.81 -0.04 2.34 1.26 2ekhA9 GLY 53 H -0.31 0.43 0.26 -0.55 8.43 8.26 2ekhA9 GLY 53 HA2 0.23 0.32 0.88 -0.51 4.01 4.93 2ekhA9 GLY 53 HA3 0.11 -0.18 0.36 -0.51 4.01 3.79 2ekhA9 TRP 54 H 0.51 0.09 0.11 -0.55 7.97 8.13 2ekhA9 TRP 54 HA 0.36 0.25 0.76 -0.75 4.62 5.23 2ekhA9 TRP 54 HB2 0.12 -0.06 0.13 -0.04 3.23 3.37 2ekhA9 TRP 54 HB3 0.35 -0.00 -0.16 -0.04 3.23 3.38 2ekhA9 TRP 54 HD1 0.14 -0.04 -0.07 -0.04 7.22 7.21 2ekhA9 TRP 54 HE1 -0.46 0.04 -0.08 -0.04 10.20 9.65 2ekhA9 TRP 54 HE3 0.35 -0.01 -0.69 -0.04 7.59 7.20 2ekhA9 TRP 54 HZ2 -0.33 0.03 -0.08 -0.04 7.44 7.02 2ekhA9 TRP 54 HZ3 0.20 0.03 -0.17 -0.04 7.13 7.15 2ekhA9 TRP 54 HH2 -0.00 0.01 -0.14 -0.04 7.19 7.01 2ekhA9 ALA 55 H 0.23 0.79 0.42 -0.55 8.40 9.30 2ekhA9 ALA 55 HA -0.31 0.20 0.96 -0.75 4.34 4.43 2ekhA9 ALA 55 HB3 -0.20 0.01 -0.02 -0.04 1.41 1.16 2ekhA9 PRO 56 HA -0.90 0.12 0.50 -0.51 4.44 3.65 2ekhA9 PRO 56 HB2 -0.14 -0.09 0.06 -0.04 2.28 2.06 2ekhA9 PRO 56 HB3 -1.08 0.09 0.09 -0.04 2.02 1.08 2ekhA9 PRO 56 HG2 -0.49 -0.04 0.15 -0.04 2.03 1.61 2ekhA9 PRO 56 HG3 -0.62 0.11 0.10 -0.04 2.03 1.58 2ekhA9 PRO 56 HD2 -0.65 0.11 0.24 -0.04 3.68 3.34 2ekhA9 PRO 56 HD3 -0.72 0.19 0.21 -0.04 3.65 3.29 2ekhA9 SER 57 H -1.03 0.55 0.35 -0.55 8.46 7.79 2ekhA9 SER 57 HA -0.98 0.04 0.39 -0.75 4.49 3.18 2ekhA9 SER 57 HB2 -3.80 0.03 0.16 -0.04 3.95 0.30 2ekhA9 SER 57 HB3 -1.30 0.02 0.16 -0.04 3.93 2.77 2ekhA9 HIS 58 H -0.57 -0.05 -0.58 -0.55 8.41 6.67 2ekhA9 HIS 58 HA -0.15 0.13 0.42 -0.75 4.63 4.27 2ekhA9 HIS 58 HB2 0.03 -0.03 -0.01 -0.04 3.26 3.21 2ekhA9 HIS 58 HB3 -0.10 0.05 0.03 -0.04 3.20 3.13 2ekhA9 HIS 58 HD2 -0.10 0.04 0.00 -0.04 6.97 6.87 2ekhA9 HIS 58 HE1 -0.22 0.03 0.03 -0.04 7.75 7.54 2ekhA9 TYR 59 H 0.19 0.31 -0.19 -0.55 8.29 8.06 2ekhA9 TYR 59 HA 0.00 0.09 0.54 -0.75 4.56 4.44 2ekhA9 TYR 59 HB2 0.00 0.11 0.08 -0.04 3.06 3.21 2ekhA9 TYR 59 HB3 0.13 -0.03 -0.01 -0.04 2.98 3.02 2ekhA9 TYR 59 HD2 0.03 -0.05 -0.18 -0.04 7.15 6.91 2ekhA9 TYR 59 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.80 2ekhA9 LEU 60 H -0.07 0.11 -0.29 -0.55 8.37 7.57 2ekhA9 LEU 60 HA 0.01 0.04 0.48 -0.75 4.35 4.13 2ekhA9 LEU 60 HB2 -0.20 0.09 0.03 -0.04 1.64 1.53 2ekhA9 LEU 60 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2ekhA9 LEU 60 HG -0.14 0.06 -0.14 -0.04 1.64 1.38 2ekhA9 LEU 60 HD13 -0.10 0.00 -0.13 -0.04 0.93 0.65 2ekhA9 LEU 60 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 2ekhA9 VAL 61 H 0.11 0.35 0.31 -0.55 8.24 8.46 2ekhA9 VAL 61 HA 0.06 0.19 0.88 -0.75 4.13 4.51 2ekhA9 VAL 61 HB 0.06 -0.14 0.25 -0.04 2.12 2.25 2ekhA9 VAL 61 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 2ekhA9 VAL 61 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.76 2ekhA9 LEU 62 H 0.10 0.28 0.12 -0.55 8.37 8.33 2ekhA9 LEU 62 HA 0.19 0.14 0.87 -0.75 4.35 4.79 2ekhA9 LEU 62 HB2 0.12 0.03 0.16 -0.04 1.64 1.91 2ekhA9 LEU 62 HB3 0.18 0.03 0.00 -0.04 1.64 1.81 2ekhA9 LEU 62 HG 0.50 -0.01 -0.19 -0.04 1.64 1.89 2ekhA9 LEU 62 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 2ekhA9 LEU 62 HD23 0.32 0.00 -0.04 -0.04 0.89 1.14 2ekhA9 ASP 63 H -0.06 0.25 0.11 -0.55 8.40 8.15 2ekhA9 ASP 63 HA -0.04 0.06 0.24 -0.75 4.63 4.14 2ekhA9 ASP 63 HB2 -0.01 0.09 -0.01 -0.04 2.71 2.75 2ekhA9 ASP 63 HB3 -0.03 0.00 0.10 -0.04 2.70 2.73 2ekhA9 GLU 64 H 0.02 -0.14 -0.91 -0.55 8.60 7.01 2ekhA9 GLU 64 HA 0.01 0.18 0.65 -0.75 4.29 4.37 2ekhA9 GLU 64 HB2 0.03 0.03 0.03 -0.04 2.09 2.13 2ekhA9 GLU 64 HB3 0.02 -0.09 0.00 -0.04 1.99 1.88 2ekhA9 GLU 64 HG2 0.01 0.01 -0.05 -0.04 2.34 2.26 2ekhA9 GLU 64 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 2ekhA9 ASN 65 H 0.01 -0.02 -0.06 -0.55 8.53 7.91 2ekhA9 ASN 65 HA -0.00 0.20 0.80 -0.75 4.76 5.01 2ekhA9 ASN 65 HB2 0.00 -0.02 -0.01 -0.04 2.88 2.81 2ekhA9 ASN 65 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2ekhA9 ASN 65 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.84 2ekhA9 ASN 65 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2ekhA9 GLU 66 H -0.00 0.32 0.15 -0.55 8.60 8.52 2ekhA9 GLU 66 HA -0.01 0.04 0.41 -0.75 4.29 3.98 2ekhA9 GLU 66 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.05 2ekhA9 GLU 66 HB3 -0.02 0.10 -0.26 -0.04 1.99 1.78 2ekhA9 GLU 66 HG2 -0.01 -0.00 -0.28 -0.04 2.34 2.00 2ekhA9 GLU 66 HG3 -0.01 0.20 -0.23 -0.04 2.34 2.26 2ekhA9 GLN 67 H -0.01 0.08 0.10 -0.55 8.47 8.09 2ekhA9 GLN 67 HA -0.00 0.10 0.45 -0.75 4.36 4.16 2ekhA9 GLN 67 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.17 2ekhA9 GLN 67 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2ekhA9 GLN 67 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 2ekhA9 GLN 67 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 2ekhA9 GLN 67 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2ekhA9 GLN 67 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2ekhA9 PRO 68 HA -0.00 0.08 0.44 -0.51 4.44 4.44 2ekhA9 PRO 68 HB2 -0.00 0.01 0.13 -0.04 2.28 2.38 2ekhA9 PRO 68 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2ekhA9 PRO 68 HG2 -0.00 0.02 0.17 -0.04 2.03 2.17 2ekhA9 PRO 68 HG3 -0.00 0.03 0.12 -0.04 2.03 2.13 2ekhA9 PRO 68 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 2ekhA9 PRO 68 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 2ekhA9 ASP 69 H -0.00 0.36 0.29 -0.55 8.40 8.50 2ekhA9 ASP 69 HA -0.00 0.11 0.52 -0.75 4.63 4.50 2ekhA9 ASP 69 HB2 -0.00 0.07 -0.07 -0.04 2.71 2.67 2ekhA9 ASP 69 HB3 -0.01 -0.03 -0.28 -0.04 2.70 2.35 2ekhA9 PRO 70 HA -0.00 0.03 0.48 -0.51 4.44 4.43 2ekhA9 PRO 70 HB2 -0.00 0.11 0.16 -0.04 2.28 2.51 2ekhA9 PRO 70 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2ekhA9 PRO 70 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2ekhA9 PRO 70 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 2ekhA9 PRO 70 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 2ekhA9 PRO 70 HD3 -0.00 0.12 0.14 -0.04 3.65 3.86 2ekhA9 SER 71 H -0.00 0.22 0.31 -0.55 8.46 8.44 2ekhA9 SER 71 HA -0.01 -0.01 0.28 -0.75 4.49 3.99 2ekhA9 SER 71 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 2ekhA9 SER 71 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2ekhA9 GLY 72 H -0.01 -0.05 0.20 -0.55 8.43 8.03 2ekhA9 GLY 72 HA2 -0.00 0.26 0.94 -0.51 4.01 4.70 2ekhA9 GLY 72 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 2ekhA9 LYS 73 H -0.01 -0.09 0.16 -0.55 8.42 7.92 2ekhA9 LYS 73 HA -0.01 0.09 0.49 -0.75 4.32 4.13 2ekhA9 LYS 73 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2ekhA9 LYS 73 HB3 -0.01 0.07 0.00 -0.04 1.79 1.81 2ekhA9 LYS 73 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 2ekhA9 LYS 73 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 2ekhA9 LYS 73 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 2ekhA9 LYS 73 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2ekhA9 LYS 73 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2ekhA9 LYS 73 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2ekhA9 GLU 74 H -0.00 0.19 0.19 -0.55 8.60 8.42 2ekhA9 GLU 74 HA -0.00 0.18 0.90 -0.75 4.29 4.61 2ekhA9 GLU 74 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 2ekhA9 GLU 74 HB3 0.00 -0.11 0.01 -0.04 1.99 1.85 2ekhA9 GLU 74 HG2 -0.00 0.08 -0.12 -0.04 2.34 2.25 2ekhA9 GLU 74 HG3 -0.00 0.14 -0.23 -0.04 2.34 2.21 2ekhA9 SER 75 H 0.00 0.18 0.11 -0.55 8.46 8.20 2ekhA9 SER 75 HA 0.00 0.18 0.80 -0.75 4.49 4.71 2ekhA9 SER 75 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2ekhA9 SER 75 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.85 2ekhA9 GLY 76 H 0.00 -0.10 -0.11 -0.55 8.43 7.68 2ekhA9 GLY 76 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2ekhA9 GLY 76 HA3 0.00 0.15 0.46 -0.51 4.01 4.12 2ekhA9 PRO 77 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2ekhA9 PRO 77 HB2 0.01 0.14 0.00 -0.04 2.28 2.38 2ekhA9 PRO 77 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2ekhA9 PRO 77 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 2ekhA9 PRO 77 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2ekhA9 PRO 77 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 2ekhA9 PRO 77 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2ekhA9 SER 78 H 0.01 0.10 0.15 -0.55 8.46 8.17 2ekhA9 SER 78 HA 0.01 0.21 0.82 -0.75 4.49 4.78 2ekhA9 SER 78 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 2ekhA9 SER 78 HB3 0.01 0.00 -0.06 -0.04 3.93 3.84 2ekhA9 SER 79 H 0.01 0.06 0.13 -0.55 8.46 8.12 2ekhA9 SER 79 HA 0.01 0.25 0.85 -0.75 4.49 4.85 2ekhA9 SER 79 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 2ekhA9 SER 79 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 2ekhA9 GLY 80 H 0.01 0.03 0.06 -0.55 8.43 7.99 2ekhA9 GLY 80 HA2 0.01 0.10 0.17 -0.51 4.01 3.78 2ekhA9 GLY 80 HA3 0.01 0.04 0.19 -0.51 4.01 3.74