============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 9 1.040 -1.320 -17.990 -2.497 -99.200 -91.000 TRP6 9 1.020 -3.019 -17.125 -3.836 -99.200 -91.000 TRP 11 1.040 -4.512 -13.242 6.893 -99.200 -91.000 TRP6 11 1.020 -6.424 -12.050 7.486 -99.200 -91.000 TYR 25 0.840 -8.907 6.630 0.189 -99.200 -91.000 PHE 26 1.000 -0.268 8.240 0.906 -99.200 -91.000 PHE 39 1.000 4.946 11.932 7.373 -99.200 -91.000 TYR 40 0.840 0.708 12.980 -0.063 -99.200 -91.000 PHE 51 1.000 -0.403 -4.841 -4.426 -99.200 -91.000 TYR 54 0.840 -0.926 -9.848 0.570 -99.200 -91.000 TYR 61 0.840 7.115 -13.145 -10.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhaA10 ALA 2 HA -0.06 -0.05 0.18 -0.75 4.34 3.65 1bhaA10 ALA 2 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1bhaA10 GLN 3 H -0.13 0.20 0.16 -0.55 8.47 8.15 1bhaA10 GLN 3 HA -0.36 0.19 0.82 -0.75 4.36 4.26 1bhaA10 GLN 3 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 1bhaA10 GLN 3 HB3 -0.22 -0.05 -0.06 -0.04 2.02 1.65 1bhaA10 GLN 3 HG2 0.20 0.09 -0.04 -0.04 2.40 2.61 1bhaA10 GLN 3 HG3 0.05 0.06 -0.47 -0.04 2.39 2.00 1bhaA10 GLN 3 HE21 0.18 -0.03 -0.04 -0.04 6.97 7.04 1bhaA10 GLN 3 HE22 0.19 0.05 -0.05 -0.04 7.69 7.84 1bhaA10 ILE 4 H -1.95 0.24 0.06 -0.55 8.25 6.05 1bhaA10 ILE 4 HA -0.47 0.12 0.78 -0.75 4.18 3.86 1bhaA10 ILE 4 HB -1.87 0.04 0.24 -0.04 1.89 0.25 1bhaA10 ILE 4 HG12 -0.78 0.03 0.00 -0.04 1.49 0.70 1bhaA10 ILE 4 HG13 -0.47 0.08 0.04 -0.04 1.21 0.82 1bhaA10 ILE 4 HG23 -0.28 -0.03 0.06 -0.04 0.93 0.64 1bhaA10 ILE 4 HD13 -0.29 0.03 -0.14 -0.04 0.88 0.44 1bhaA10 THR 5 H -0.23 0.40 0.01 -0.55 8.28 7.91 1bhaA10 THR 5 HA 0.06 0.15 0.57 -0.75 4.39 4.42 1bhaA10 THR 5 HB -0.03 0.01 -0.04 -0.04 4.32 4.21 1bhaA10 THR 5 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 1bhaA10 GLY 6 H -0.13 0.01 -0.20 -0.55 8.43 7.57 1bhaA10 GLY 6 HA2 -0.02 0.11 0.41 -0.51 4.01 3.99 1bhaA10 GLY 6 HA3 -0.05 0.02 0.27 -0.51 4.01 3.74 1bhaA10 ARG 7 H -0.01 0.12 -0.26 -0.55 8.46 7.76 1bhaA10 ARG 7 HA 0.05 0.28 0.86 -0.75 4.34 4.78 1bhaA10 ARG 7 HB2 0.12 0.02 0.14 -0.04 1.90 2.14 1bhaA10 ARG 7 HB3 0.11 -0.12 0.08 -0.04 1.80 1.82 1bhaA10 ARG 7 HG2 -0.00 -0.06 -0.15 -0.04 1.67 1.41 1bhaA10 ARG 7 HG3 0.02 0.05 0.01 -0.04 1.67 1.72 1bhaA10 ARG 7 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 1bhaA10 ARG 7 HD3 0.03 0.07 0.04 -0.04 3.22 3.32 1bhaA10 PRO 8 HA 0.15 0.15 0.53 -0.51 4.44 4.76 1bhaA10 PRO 8 HB2 0.06 0.03 0.03 -0.04 2.28 2.36 1bhaA10 PRO 8 HB3 0.06 0.10 0.10 -0.04 2.02 2.25 1bhaA10 PRO 8 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1bhaA10 PRO 8 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1bhaA10 PRO 8 HD2 0.06 0.03 0.26 -0.04 3.68 3.98 1bhaA10 PRO 8 HD3 0.04 0.34 0.29 -0.04 3.65 4.28 1bhaA10 GLU 9 H 0.13 0.17 -0.13 -0.55 8.60 8.22 1bhaA10 GLU 9 HA 0.19 0.13 0.50 -0.75 4.29 4.36 1bhaA10 GLU 9 HB2 0.12 0.01 0.06 -0.04 2.09 2.24 1bhaA10 GLU 9 HB3 0.12 0.06 0.03 -0.04 1.99 2.16 1bhaA10 GLU 9 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 1bhaA10 GLU 9 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 1bhaA10 TRP 10 H 0.31 0.15 -0.30 -0.55 7.97 7.59 1bhaA10 TRP 10 HA -0.00 0.11 0.52 -0.75 4.62 4.49 1bhaA10 TRP 10 HB2 -0.00 -0.05 0.14 -0.04 3.23 3.27 1bhaA10 TRP 10 HB3 0.01 0.32 0.19 -0.04 3.23 3.71 1bhaA10 TRP 10 HD1 -0.05 0.08 0.11 -0.04 7.22 7.33 1bhaA10 TRP 10 HE1 -0.06 0.17 -0.11 -0.04 10.20 10.15 1bhaA10 TRP 10 HE3 0.02 0.10 -0.39 -0.04 7.59 7.28 1bhaA10 TRP 10 HZ2 -0.03 0.09 0.01 -0.04 7.44 7.47 1bhaA10 TRP 10 HZ3 0.02 0.02 -0.14 -0.04 7.13 6.99 1bhaA10 TRP 10 HH2 0.00 0.08 -0.01 -0.04 7.19 7.22 1bhaA10 ILE 11 H 0.34 0.23 -0.27 -0.55 8.25 8.00 1bhaA10 ILE 11 HA 0.21 0.07 0.48 -0.75 4.18 4.19 1bhaA10 ILE 11 HB 0.23 0.08 0.17 -0.04 1.89 2.32 1bhaA10 ILE 11 HG12 0.43 0.10 0.07 -0.04 1.49 2.04 1bhaA10 ILE 11 HG13 0.20 0.07 0.03 -0.04 1.21 1.47 1bhaA10 ILE 11 HG23 0.18 -0.00 -0.07 -0.04 0.93 0.99 1bhaA10 ILE 11 HD13 0.30 -0.02 -0.02 -0.04 0.88 1.10 1bhaA10 TRP 12 H 0.32 0.43 -0.20 -0.55 7.97 7.96 1bhaA10 TRP 12 HA 0.04 0.05 0.47 -0.75 4.62 4.43 1bhaA10 TRP 12 HB2 0.04 0.06 0.13 -0.04 3.23 3.42 1bhaA10 TRP 12 HB3 0.03 0.06 0.19 -0.04 3.23 3.46 1bhaA10 TRP 12 HD1 0.03 0.03 -0.08 -0.04 7.22 7.16 1bhaA10 TRP 12 HE1 0.02 0.01 -0.02 -0.04 10.20 10.16 1bhaA10 TRP 12 HE3 0.02 0.01 0.03 -0.04 7.59 7.61 1bhaA10 TRP 12 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 1bhaA10 TRP 12 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 1bhaA10 TRP 12 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1bhaA10 LEU 13 H 0.05 0.42 -0.31 -0.55 8.37 7.99 1bhaA10 LEU 13 HA 0.08 0.02 0.50 -0.75 4.35 4.20 1bhaA10 LEU 13 HB2 -0.13 0.09 0.16 -0.04 1.64 1.73 1bhaA10 LEU 13 HB3 -0.50 0.10 0.23 -0.04 1.64 1.43 1bhaA10 LEU 13 HG -1.02 -0.08 0.15 -0.04 1.64 0.65 1bhaA10 LEU 13 HD13 -0.21 -0.00 -0.04 -0.04 0.93 0.64 1bhaA10 LEU 13 HD23 -1.00 0.02 0.09 -0.04 0.89 -0.04 1bhaA10 ALA 14 H -0.36 0.57 -0.14 -0.55 8.40 7.92 1bhaA10 ALA 14 HA -0.16 0.01 0.45 -0.75 4.34 3.89 1bhaA10 ALA 14 HB3 -0.52 0.04 0.12 -0.04 1.41 1.01 1bhaA10 LEU 15 H -0.04 0.51 -0.29 -0.55 8.37 8.01 1bhaA10 LEU 15 HA -0.11 0.02 0.47 -0.75 4.35 3.98 1bhaA10 LEU 15 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1bhaA10 LEU 15 HB3 -0.31 0.09 0.18 -0.04 1.64 1.56 1bhaA10 LEU 15 HG -0.16 -0.07 0.08 -0.04 1.64 1.45 1bhaA10 LEU 15 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 1bhaA10 LEU 15 HD23 -0.45 -0.00 -0.14 -0.04 0.89 0.25 1bhaA10 GLY 16 H -0.31 0.54 -0.20 -0.55 8.43 7.92 1bhaA10 GLY 16 HA2 -0.62 0.01 0.47 -0.51 4.01 3.36 1bhaA10 GLY 16 HA3 -0.69 0.09 0.35 -0.51 4.01 3.26 1bhaA10 THR 17 H -4.03 0.60 -0.13 -0.55 8.28 4.17 1bhaA10 THR 17 HA -1.00 -0.00 0.51 -0.75 4.39 3.14 1bhaA10 THR 17 HB 0.95 0.11 0.10 -0.04 4.32 5.44 1bhaA10 THR 17 HG23 -0.29 -0.02 -0.00 -0.04 1.22 0.88 1bhaA10 ALA 18 H -0.25 0.51 -0.25 -0.55 8.40 7.87 1bhaA10 ALA 18 HA 0.12 0.03 0.51 -0.75 4.34 4.25 1bhaA10 ALA 18 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 1bhaA10 LEU 19 H -0.29 0.50 -0.19 -0.55 8.37 7.84 1bhaA10 LEU 19 HA -0.13 0.03 0.50 -0.75 4.35 4.00 1bhaA10 LEU 19 HB2 -0.22 0.06 0.14 -0.04 1.64 1.58 1bhaA10 LEU 19 HB3 -0.30 0.07 0.24 -0.04 1.64 1.61 1bhaA10 LEU 19 HG -0.14 -0.03 -0.21 -0.04 1.64 1.21 1bhaA10 LEU 19 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 1bhaA10 LEU 19 HD23 -0.16 -0.00 -0.00 -0.04 0.89 0.69 1bhaA10 MET 20 H -0.25 0.69 0.01 -0.55 8.47 8.38 1bhaA10 MET 20 HA -0.10 0.01 0.46 -0.75 4.52 4.14 1bhaA10 MET 20 HB2 -0.12 0.09 0.12 -0.04 2.15 2.20 1bhaA10 MET 20 HB3 -0.04 -0.04 0.01 -0.04 2.03 1.92 1bhaA10 MET 20 HG2 -0.12 -0.05 0.04 -0.04 2.63 2.47 1bhaA10 MET 20 HG3 -0.23 0.13 0.10 -0.04 2.56 2.52 1bhaA10 MET 20 HE3 -0.24 -0.01 -0.13 -0.04 2.10 1.68 1bhaA10 GLY 21 H 0.05 0.50 -0.31 -0.55 8.43 8.13 1bhaA10 GLY 21 HA2 -0.49 0.03 0.44 -0.51 4.01 3.48 1bhaA10 GLY 21 HA3 -0.66 0.13 0.34 -0.51 4.01 3.31 1bhaA10 LEU 22 H -0.12 0.58 -0.22 -0.55 8.37 8.07 1bhaA10 LEU 22 HA -0.09 0.00 0.51 -0.75 4.35 4.02 1bhaA10 LEU 22 HB2 -0.08 0.04 0.16 -0.04 1.64 1.72 1bhaA10 LEU 22 HB3 -0.09 0.12 0.22 -0.04 1.64 1.86 1bhaA10 LEU 22 HG -0.07 -0.04 -0.16 -0.04 1.64 1.34 1bhaA10 LEU 22 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1bhaA10 LEU 22 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1bhaA10 GLY 23 H -0.08 0.52 -0.16 -0.55 8.43 8.17 1bhaA10 GLY 23 HA2 0.04 0.01 0.44 -0.51 4.01 3.99 1bhaA10 GLY 23 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1bhaA10 THR 24 H -0.08 0.60 -0.15 -0.55 8.28 8.11 1bhaA10 THR 24 HA -0.02 0.05 0.52 -0.75 4.39 4.19 1bhaA10 THR 24 HB -0.13 0.12 0.01 -0.04 4.32 4.28 1bhaA10 THR 24 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.02 1bhaA10 LEU 25 H -0.07 0.52 -0.19 -0.55 8.37 8.08 1bhaA10 LEU 25 HA -0.03 0.01 0.48 -0.75 4.35 4.06 1bhaA10 LEU 25 HB2 -0.12 0.08 0.16 -0.04 1.64 1.71 1bhaA10 LEU 25 HB3 -0.04 0.09 0.21 -0.04 1.64 1.86 1bhaA10 LEU 25 HG -0.01 -0.05 -0.09 -0.04 1.64 1.45 1bhaA10 LEU 25 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1bhaA10 LEU 25 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1bhaA10 TYR 26 H 0.15 0.66 -0.09 -0.55 8.29 8.46 1bhaA10 TYR 26 HA -0.01 0.00 0.46 -0.75 4.56 4.25 1bhaA10 TYR 26 HB2 -0.01 0.06 0.15 -0.04 3.06 3.21 1bhaA10 TYR 26 HB3 0.01 0.16 0.19 -0.04 2.98 3.30 1bhaA10 TYR 26 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1bhaA10 TYR 26 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1bhaA10 PHE 27 H 0.21 0.50 -0.23 -0.55 8.34 8.26 1bhaA10 PHE 27 HA -0.18 -0.00 0.47 -0.75 4.62 4.15 1bhaA10 PHE 27 HB2 -0.05 0.07 0.20 -0.04 3.15 3.32 1bhaA10 PHE 27 HB3 -0.10 0.18 0.28 -0.04 3.06 3.38 1bhaA10 PHE 27 HD2 -0.16 0.05 0.05 -0.04 7.28 7.19 1bhaA10 PHE 27 HE2 -0.32 -0.06 0.06 -0.04 7.38 7.02 1bhaA10 PHE 27 HZ -0.68 0.16 0.01 -0.04 7.32 6.77 1bhaA10 LEU 28 H 0.04 0.53 -0.17 -0.55 8.37 8.24 1bhaA10 LEU 28 HA -0.14 0.02 0.53 -0.75 4.35 3.99 1bhaA10 LEU 28 HB2 -0.02 0.13 0.23 -0.04 1.64 1.94 1bhaA10 LEU 28 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.56 1bhaA10 LEU 28 HG 0.12 0.11 0.14 -0.04 1.64 1.97 1bhaA10 LEU 28 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1bhaA10 LEU 28 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1bhaA10 VAL 29 H -0.08 0.57 -0.07 -0.55 8.24 8.11 1bhaA10 VAL 29 HA -0.07 0.02 0.45 -0.75 4.13 3.77 1bhaA10 VAL 29 HB -0.09 0.10 0.19 -0.04 2.12 2.28 1bhaA10 VAL 29 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.79 1bhaA10 VAL 29 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 1bhaA10 LYS 30 H -0.29 0.49 -0.31 -0.55 8.42 7.76 1bhaA10 LYS 30 HA -0.21 0.01 0.46 -0.75 4.32 3.83 1bhaA10 LYS 30 HB2 -0.59 0.10 0.13 -0.04 1.87 1.47 1bhaA10 LYS 30 HB3 -0.35 0.11 0.16 -0.04 1.79 1.68 1bhaA10 LYS 30 HG2 -0.13 -0.05 -0.04 -0.04 1.46 1.20 1bhaA10 LYS 30 HG3 -0.20 -0.03 0.03 -0.04 1.46 1.22 1bhaA10 LYS 30 HD2 -0.10 0.03 -0.02 -0.04 1.69 1.56 1bhaA10 LYS 30 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1bhaA10 LYS 30 HE2 -0.37 0.06 -0.03 -0.04 2.99 2.60 1bhaA10 LYS 30 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1bhaA10 GLY 31 H -0.22 0.51 -0.16 -0.55 8.43 8.01 1bhaA10 GLY 31 HA2 0.12 -0.02 0.43 -0.51 4.01 4.03 1bhaA10 GLY 31 HA3 0.17 0.05 0.33 -0.51 4.01 4.05 1bhaA10 MET 32 H -0.07 0.54 -0.14 -0.55 8.47 8.26 1bhaA10 MET 32 HA -0.04 0.02 0.44 -0.75 4.52 4.19 1bhaA10 MET 32 HB2 -0.05 0.06 0.13 -0.04 2.15 2.25 1bhaA10 MET 32 HB3 -0.03 -0.05 0.02 -0.04 2.03 1.92 1bhaA10 MET 32 HG2 -0.02 -0.06 0.01 -0.04 2.63 2.52 1bhaA10 MET 32 HG3 -0.04 0.04 -0.02 -0.04 2.56 2.51 1bhaA10 MET 32 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1bhaA10 GLY 33 H -0.08 0.41 -0.30 -0.55 8.43 7.91 1bhaA10 GLY 33 HA2 -0.05 0.01 0.48 -0.51 4.01 3.95 1bhaA10 GLY 33 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 1bhaA10 VAL 34 H -0.09 0.45 -0.30 -0.55 8.24 7.75 1bhaA10 VAL 34 HA -0.11 0.00 0.18 -0.75 4.13 3.46 1bhaA10 VAL 34 HB -0.12 0.20 -0.03 -0.04 2.12 2.13 1bhaA10 VAL 34 HG13 -0.06 0.02 -0.34 -0.04 0.97 0.54 1bhaA10 VAL 34 HG23 -0.10 -0.04 0.05 -0.04 0.95 0.81 1bhaA10 PRO 37 HA 0.02 0.06 0.26 -0.51 4.44 4.26 1bhaA10 PRO 37 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1bhaA10 PRO 37 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1bhaA10 PRO 37 HG2 0.01 -0.16 0.14 -0.04 2.03 1.98 1bhaA10 PRO 37 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 1bhaA10 PRO 37 HD2 0.02 -0.28 0.13 -0.04 3.68 3.51 1bhaA10 PRO 37 HD3 0.01 0.14 0.08 -0.04 3.65 3.83 1bhaA10 ASP 38 H 0.03 -0.10 0.18 -0.55 8.40 7.96 1bhaA10 ASP 38 HA 0.06 0.18 0.59 -0.75 4.63 4.71 1bhaA10 ASP 38 HB2 0.02 -0.06 0.00 -0.04 2.71 2.63 1bhaA10 ASP 38 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1bhaA10 ALA 39 H 0.03 0.18 0.21 -0.55 8.40 8.28 1bhaA10 ALA 39 HA 0.09 0.14 0.48 -0.75 4.34 4.30 1bhaA10 ALA 39 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1bhaA10 LYS 40 H 0.06 0.00 -0.07 -0.55 8.42 7.86 1bhaA10 LYS 40 HA 0.10 0.16 0.53 -0.75 4.32 4.36 1bhaA10 LYS 40 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1bhaA10 LYS 40 HB3 0.05 0.09 0.04 -0.04 1.79 1.93 1bhaA10 LYS 40 HG2 -0.01 -0.13 0.14 -0.04 1.46 1.42 1bhaA10 LYS 40 HG3 -0.01 0.08 0.15 -0.04 1.46 1.64 1bhaA10 LYS 40 HD2 -0.05 0.05 0.02 -0.04 1.69 1.68 1bhaA10 LYS 40 HD3 -0.12 -0.00 0.28 -0.04 1.68 1.80 1bhaA10 LYS 40 HE2 -0.06 0.01 -0.46 -0.04 2.99 2.44 1bhaA10 LYS 40 HE3 -0.12 0.09 -2.36 -0.04 2.99 0.56 1bhaA10 LYS 41 H 0.10 -0.02 -0.41 -0.55 8.42 7.54 1bhaA10 LYS 41 HA 0.09 0.09 0.42 -0.75 4.32 4.16 1bhaA10 LYS 41 HB2 0.10 0.11 0.11 -0.04 1.87 2.16 1bhaA10 LYS 41 HB3 0.07 0.03 0.01 -0.04 1.79 1.86 1bhaA10 LYS 41 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 1bhaA10 LYS 41 HG3 0.06 -0.13 -0.16 -0.04 1.46 1.18 1bhaA10 LYS 41 HD2 0.04 0.05 -0.10 -0.04 1.69 1.64 1bhaA10 LYS 41 HD3 0.05 0.05 -0.03 -0.04 1.68 1.70 1bhaA10 LYS 41 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1bhaA10 LYS 41 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1bhaA10 PHE 42 H 0.27 0.59 -0.08 -0.55 8.34 8.56 1bhaA10 PHE 42 HA 0.05 0.04 0.43 -0.75 4.62 4.39 1bhaA10 PHE 42 HB2 0.05 0.02 0.11 -0.04 3.15 3.29 1bhaA10 PHE 42 HB3 0.09 0.10 0.19 -0.04 3.06 3.40 1bhaA10 PHE 42 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 1bhaA10 PHE 42 HE2 0.05 0.01 -0.03 -0.04 7.38 7.38 1bhaA10 PHE 42 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 1bhaA10 TYR 43 H 0.38 0.47 -0.17 -0.55 8.29 8.42 1bhaA10 TYR 43 HA 0.15 0.04 0.44 -0.75 4.56 4.43 1bhaA10 TYR 43 HB2 0.15 0.04 0.16 -0.04 3.06 3.37 1bhaA10 TYR 43 HB3 0.08 0.07 0.22 -0.04 2.98 3.30 1bhaA10 TYR 43 HD2 0.03 -0.00 -0.05 -0.04 7.15 7.09 1bhaA10 TYR 43 HE2 -0.24 0.01 -0.02 -0.04 6.85 6.55 1bhaA10 ALA 44 H 0.19 0.54 -0.21 -0.55 8.40 8.37 1bhaA10 ALA 44 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1bhaA10 ALA 44 HB3 0.08 0.03 0.11 -0.04 1.41 1.60 1bhaA10 ILE 45 H -0.03 0.56 -0.14 -0.55 8.25 8.09 1bhaA10 ILE 45 HA -0.08 0.01 0.44 -0.75 4.18 3.80 1bhaA10 ILE 45 HB -0.14 0.12 0.18 -0.04 1.89 2.02 1bhaA10 ILE 45 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 1bhaA10 ILE 45 HG13 -0.01 0.03 0.07 -0.04 1.21 1.27 1bhaA10 ILE 45 HG23 -0.12 -0.02 -0.08 -0.04 0.93 0.67 1bhaA10 ILE 45 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1bhaA10 THR 46 H -0.27 0.51 -0.27 -0.55 8.28 7.71 1bhaA10 THR 46 HA -0.46 -0.01 0.52 -0.75 4.39 3.70 1bhaA10 THR 46 HB -0.11 0.12 0.16 -0.04 4.32 4.45 1bhaA10 THR 46 HG23 -0.37 -0.02 0.05 -0.04 1.22 0.84 1bhaA10 THR 47 H -0.09 0.33 -0.49 -0.55 8.28 7.48 1bhaA10 THR 47 HA -1.64 0.08 0.72 -0.75 4.39 2.79 1bhaA10 THR 47 HB 0.24 0.08 0.14 -0.04 4.32 4.74 1bhaA10 THR 47 HG23 0.34 -0.04 -0.06 -0.04 1.22 1.43 1bhaA10 LEU 48 H -0.17 0.31 -0.22 -0.55 8.37 7.74 1bhaA10 LEU 48 HA -0.06 0.09 0.81 -0.75 4.35 4.44 1bhaA10 LEU 48 HB2 -0.06 0.13 0.14 -0.04 1.64 1.82 1bhaA10 LEU 48 HB3 -0.05 -0.08 0.11 -0.04 1.64 1.58 1bhaA10 LEU 48 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 1bhaA10 LEU 48 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1bhaA10 LEU 48 HD23 0.01 0.08 -0.25 -0.04 0.89 0.70 1bhaA10 VAL 49 H -0.29 0.23 -0.32 -0.55 8.24 7.30 1bhaA10 VAL 49 HA -0.13 0.03 0.50 -0.75 4.13 3.78 1bhaA10 VAL 49 HB -0.35 0.19 0.19 -0.04 2.12 2.11 1bhaA10 VAL 49 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.61 1bhaA10 VAL 49 HG23 -0.18 0.04 0.04 -0.04 0.95 0.81 1bhaA10 PRO 50 HA -0.08 0.04 0.50 -0.51 4.44 4.39 1bhaA10 PRO 50 HB2 -0.10 0.07 0.08 -0.04 2.28 2.29 1bhaA10 PRO 50 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 1bhaA10 PRO 50 HG2 -0.18 0.10 0.07 -0.04 2.03 1.98 1bhaA10 PRO 50 HG3 -0.32 0.11 -0.00 -0.04 2.03 1.78 1bhaA10 PRO 50 HD2 -0.29 0.05 -0.61 -0.04 3.68 2.79 1bhaA10 PRO 50 HD3 -0.42 0.30 0.07 -0.04 3.65 3.57 1bhaA10 ALA 51 H -0.08 0.17 -0.68 -0.55 8.40 7.26 1bhaA10 ALA 51 HA 0.01 0.09 0.49 -0.75 4.34 4.18 1bhaA10 ALA 51 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 1bhaA10 ILE 52 H -0.03 0.61 -0.06 -0.55 8.25 8.23 1bhaA10 ILE 52 HA 0.02 0.04 0.51 -0.75 4.18 4.00 1bhaA10 ILE 52 HB -0.03 0.22 0.22 -0.04 1.89 2.25 1bhaA10 ILE 52 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.47 1bhaA10 ILE 52 HG13 -0.00 -0.05 0.05 -0.04 1.21 1.17 1bhaA10 ILE 52 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1bhaA10 ILE 52 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 1bhaA10 ALA 53 H -0.01 0.45 -0.20 -0.55 8.40 8.09 1bhaA10 ALA 53 HA -0.00 0.03 0.42 -0.75 4.34 4.04 1bhaA10 ALA 53 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1bhaA10 PHE 54 H 0.15 0.52 -0.36 -0.55 8.34 8.08 1bhaA10 PHE 54 HA -0.03 -0.00 0.48 -0.75 4.62 4.31 1bhaA10 PHE 54 HB2 -0.07 0.06 0.00 -0.04 3.15 3.10 1bhaA10 PHE 54 HB3 -0.04 0.14 0.17 -0.04 3.06 3.29 1bhaA10 PHE 54 HD2 -0.06 0.26 0.09 -0.04 7.28 7.53 1bhaA10 PHE 54 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.20 1bhaA10 PHE 54 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1bhaA10 THR 55 H 0.12 0.47 -0.26 -0.55 8.28 8.06 1bhaA10 THR 55 HA -0.09 0.02 0.45 -0.75 4.39 4.03 1bhaA10 THR 55 HB 0.02 0.09 0.19 -0.04 4.32 4.58 1bhaA10 THR 55 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1bhaA10 MET 56 H -0.00 0.62 -0.20 -0.55 8.47 8.34 1bhaA10 MET 56 HA -0.03 0.00 0.46 -0.75 4.52 4.20 1bhaA10 MET 56 HB2 0.00 0.15 0.16 -0.04 2.15 2.43 1bhaA10 MET 56 HB3 -0.01 -0.06 -0.01 -0.04 2.03 1.92 1bhaA10 MET 56 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.53 1bhaA10 MET 56 HG3 -0.00 0.07 -0.01 -0.04 2.56 2.58 1bhaA10 MET 56 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 1bhaA10 TYR 57 H 0.03 0.57 -0.15 -0.55 8.29 8.18 1bhaA10 TYR 57 HA -0.14 0.01 0.46 -0.75 4.56 4.14 1bhaA10 TYR 57 HB2 -0.14 0.09 0.12 -0.04 3.06 3.09 1bhaA10 TYR 57 HB3 -0.27 0.17 0.24 -0.04 2.98 3.07 1bhaA10 TYR 57 HD2 -0.28 0.05 0.00 -0.04 7.15 6.88 1bhaA10 TYR 57 HE2 -0.29 -0.07 0.32 -0.04 6.85 6.77 1bhaA10 LEU 58 H -0.21 0.50 -0.32 -0.55 8.37 7.79 1bhaA10 LEU 58 HA -0.34 0.02 0.67 -0.75 4.35 3.94 1bhaA10 LEU 58 HB2 -0.58 0.25 0.15 -0.04 1.64 1.42 1bhaA10 LEU 58 HB3 -0.21 0.05 0.02 -0.04 1.64 1.45 1bhaA10 LEU 58 HG -0.27 -0.02 0.05 -0.04 1.64 1.35 1bhaA10 LEU 58 HD13 -0.24 0.01 -0.01 -0.04 0.93 0.65 1bhaA10 LEU 58 HD23 -0.04 -0.04 0.07 -0.04 0.89 0.83 1bhaA10 SER 59 H -0.11 0.48 -0.17 -0.55 8.46 8.11 1bhaA10 SER 59 HA 0.04 0.02 0.49 -0.75 4.49 4.29 1bhaA10 SER 59 HB2 -0.02 0.18 0.09 -0.04 3.95 4.15 1bhaA10 SER 59 HB3 -0.03 0.14 0.17 -0.04 3.93 4.16 1bhaA10 MET 60 H -0.16 0.15 -0.75 -0.55 8.47 7.16 1bhaA10 MET 60 HA -0.05 0.03 0.90 -0.75 4.52 4.65 1bhaA10 MET 60 HB2 -0.07 0.07 0.01 -0.04 2.15 2.11 1bhaA10 MET 60 HB3 -0.19 0.05 0.13 -0.04 2.03 1.98 1bhaA10 MET 60 HG2 -0.08 0.03 -0.21 -0.04 2.63 2.32 1bhaA10 MET 60 HG3 -0.04 -0.03 -0.01 -0.04 2.56 2.43 1bhaA10 MET 60 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1bhaA10 LEU 61 H -0.42 0.62 0.11 -0.55 8.37 8.14 1bhaA10 LEU 61 HA -0.40 0.01 0.44 -0.75 4.35 3.65 1bhaA10 LEU 61 HB2 -1.09 0.01 0.09 -0.04 1.64 0.61 1bhaA10 LEU 61 HB3 -0.73 -0.02 0.25 -0.04 1.64 1.10 1bhaA10 LEU 61 HG -1.53 0.03 -0.21 -0.04 1.64 -0.11 1bhaA10 LEU 61 HD13 -1.27 -0.01 0.21 -0.04 0.93 -0.19 1bhaA10 LEU 61 HD23 -1.12 -0.01 -0.06 -0.04 0.89 -0.35 1bhaA10 LEU 62 H -0.17 0.22 0.04 -0.55 8.37 7.91 1bhaA10 LEU 62 HA 0.40 0.06 0.52 -0.75 4.35 4.57 1bhaA10 LEU 62 HB2 0.08 -0.07 0.12 -0.04 1.64 1.73 1bhaA10 LEU 62 HB3 0.09 0.08 -0.01 -0.04 1.64 1.77 1bhaA10 LEU 62 HG 0.10 0.04 0.06 -0.04 1.64 1.81 1bhaA10 LEU 62 HD13 0.32 -0.01 0.05 -0.04 0.93 1.25 1bhaA10 LEU 62 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 1bhaA10 GLY 63 H -0.01 -0.03 -0.71 -0.55 8.43 7.13 1bhaA10 GLY 63 HA2 0.00 -0.00 0.20 -0.51 4.01 3.70 1bhaA10 GLY 63 HA3 0.00 0.16 0.45 -0.51 4.01 4.11 1bhaA10 TYR 64 H 0.09 0.19 0.24 -0.55 8.29 8.26 1bhaA10 TYR 64 HA -0.00 0.23 0.75 -0.75 4.56 4.78 1bhaA10 TYR 64 HB2 -0.02 -0.01 -0.15 -0.04 3.06 2.83 1bhaA10 TYR 64 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.97 1bhaA10 TYR 64 HD2 -0.00 -0.01 0.01 -0.04 7.15 7.11 1bhaA10 TYR 64 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 1bhaA10 GLY 65 H 0.06 -0.10 0.14 -0.55 8.43 7.98 1bhaA10 GLY 65 HA2 0.06 0.25 0.46 -0.51 4.01 4.27 1bhaA10 GLY 65 HA3 0.04 0.06 0.38 -0.51 4.01 3.99 1bhaA10 LEU 66 H 0.01 0.29 0.20 -0.55 8.37 8.33 1bhaA10 LEU 66 HA 0.00 0.09 0.41 -0.75 4.35 4.11 1bhaA10 LEU 66 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.49 1bhaA10 LEU 66 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 1bhaA10 LEU 66 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1bhaA10 LEU 66 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1bhaA10 LEU 66 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1bhaA10 THR 67 H 0.01 0.00 0.03 -0.55 8.28 7.77 1bhaA10 THR 67 HA 0.00 0.15 0.64 -0.75 4.39 4.42 1bhaA10 THR 67 HB -0.00 -0.07 0.07 -0.04 4.32 4.27 1bhaA10 THR 67 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1bhaA10 MET 68 H 0.01 -0.19 -0.31 -0.55 8.47 7.44 1bhaA10 MET 68 HA -0.00 0.14 0.58 -0.75 4.52 4.48 1bhaA10 MET 68 HB2 0.03 -0.11 -0.13 -0.04 2.15 1.90 1bhaA10 MET 68 HB3 0.01 0.03 -0.05 -0.04 2.03 1.97 1bhaA10 MET 68 HG2 -0.04 0.02 -0.09 -0.04 2.63 2.49 1bhaA10 MET 68 HG3 -0.04 -0.04 -0.21 -0.04 2.56 2.23 1bhaA10 MET 68 HE3 -0.17 0.03 0.03 -0.04 2.10 1.96 1bhaA10 VAL 69 H 0.00 0.31 0.04 -0.55 8.24 8.05 1bhaA10 VAL 69 HA 0.01 0.25 0.71 -0.75 4.13 4.35 1bhaA10 VAL 69 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 1bhaA10 VAL 69 HG13 0.01 0.06 -0.19 -0.04 0.97 0.81 1bhaA10 VAL 69 HG23 0.00 -0.04 -0.07 -0.04 0.95 0.81 1bhaA10 PRO 70 HA 0.01 0.15 0.31 -0.51 4.44 4.40 1bhaA10 PRO 70 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1bhaA10 PRO 70 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1bhaA10 PRO 70 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1bhaA10 PRO 70 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1bhaA10 PRO 70 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1bhaA10 PRO 70 HD3 0.01 0.22 0.20 -0.04 3.65 4.04