============================================================================= 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 -1.103 -18.111 -2.088 -99.200 -91.000 TRP6 9 1.020 -2.723 -17.238 -3.517 -99.200 -91.000 TRP 11 1.040 -4.670 -13.139 6.982 -99.200 -91.000 TRP6 11 1.020 -6.625 -11.971 7.476 -99.200 -91.000 TYR 25 0.840 -9.870 3.945 -1.737 -99.200 -91.000 PHE 26 1.000 -0.109 7.897 1.037 -99.200 -91.000 PHE 39 1.000 7.330 11.408 7.156 -99.200 -91.000 TYR 40 0.840 2.330 13.838 0.456 -99.200 -91.000 PHE 51 1.000 0.037 -5.264 -4.845 -99.200 -91.000 TYR 54 0.840 -0.477 -10.397 0.137 -99.200 -91.000 TYR 61 0.840 8.235 -10.382 -7.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhaA1 ALA 2 HA 0.34 -0.10 0.08 -0.75 4.34 3.91 1bhaA1 ALA 2 HB3 0.11 0.00 0.01 -0.04 1.41 1.49 1bhaA1 GLN 3 H 0.16 0.09 0.03 -0.55 8.47 8.21 1bhaA1 GLN 3 HA -0.09 0.15 0.54 -0.75 4.36 4.21 1bhaA1 GLN 3 HB2 -0.45 -0.06 0.14 -0.04 2.15 1.73 1bhaA1 GLN 3 HB3 -0.26 0.02 0.02 -0.04 2.02 1.75 1bhaA1 GLN 3 HG2 0.09 0.04 0.00 -0.04 2.40 2.49 1bhaA1 GLN 3 HG3 0.06 0.01 0.02 -0.04 2.39 2.44 1bhaA1 GLN 3 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.90 1bhaA1 GLN 3 HE22 0.03 0.05 -0.14 -0.04 7.69 7.58 1bhaA1 ILE 4 H -1.27 0.11 -0.05 -0.55 8.25 6.48 1bhaA1 ILE 4 HA -0.35 0.15 0.78 -0.75 4.18 4.01 1bhaA1 ILE 4 HB -1.48 -0.01 0.19 -0.04 1.89 0.56 1bhaA1 ILE 4 HG12 -1.51 -0.05 -0.01 -0.04 1.49 -0.12 1bhaA1 ILE 4 HG13 -1.11 0.07 0.03 -0.04 1.21 0.16 1bhaA1 ILE 4 HG23 -0.27 -0.03 0.06 -0.04 0.93 0.65 1bhaA1 ILE 4 HD13 -0.37 0.05 -0.12 -0.04 0.88 0.39 1bhaA1 THR 5 H -0.10 0.42 -0.19 -0.55 8.28 7.87 1bhaA1 THR 5 HA 0.08 0.09 0.37 -0.75 4.39 4.18 1bhaA1 THR 5 HB 0.02 0.17 -0.07 -0.04 4.32 4.39 1bhaA1 THR 5 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 1bhaA1 GLY 6 H -0.06 0.03 -0.21 -0.55 8.43 7.64 1bhaA1 GLY 6 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1bhaA1 GLY 6 HA3 -0.03 0.00 0.26 -0.51 4.01 3.74 1bhaA1 ARG 7 H 0.01 0.09 -0.23 -0.55 8.46 7.78 1bhaA1 ARG 7 HA 0.06 0.27 0.84 -0.75 4.34 4.75 1bhaA1 ARG 7 HB2 0.07 0.03 0.14 -0.04 1.90 2.10 1bhaA1 ARG 7 HB3 0.15 -0.25 0.05 -0.04 1.80 1.71 1bhaA1 ARG 7 HG2 0.06 0.02 0.02 -0.04 1.67 1.73 1bhaA1 ARG 7 HG3 0.05 0.05 0.06 -0.04 1.67 1.79 1bhaA1 ARG 7 HD2 0.01 0.05 -0.06 -0.04 3.22 3.19 1bhaA1 ARG 7 HD3 0.01 0.03 -0.42 -0.04 3.22 2.81 1bhaA1 PRO 8 HA 0.16 0.15 0.50 -0.51 4.44 4.74 1bhaA1 PRO 8 HB2 0.07 0.01 0.03 -0.04 2.28 2.35 1bhaA1 PRO 8 HB3 0.07 0.11 0.10 -0.04 2.02 2.27 1bhaA1 PRO 8 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 1bhaA1 PRO 8 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1bhaA1 PRO 8 HD2 0.06 0.00 0.26 -0.04 3.68 3.96 1bhaA1 PRO 8 HD3 0.05 0.39 0.33 -0.04 3.65 4.38 1bhaA1 GLU 9 H 0.14 0.15 -0.20 -0.55 8.60 8.14 1bhaA1 GLU 9 HA 0.20 0.13 0.48 -0.75 4.29 4.34 1bhaA1 GLU 9 HB2 0.09 0.05 0.09 -0.04 2.09 2.28 1bhaA1 GLU 9 HB3 0.14 0.01 0.04 -0.04 1.99 2.14 1bhaA1 GLU 9 HG2 0.15 -0.00 -0.13 -0.04 2.34 2.31 1bhaA1 GLU 9 HG3 0.14 0.01 0.05 -0.04 2.34 2.51 1bhaA1 TRP 10 H 0.33 0.20 -0.24 -0.55 7.97 7.72 1bhaA1 TRP 10 HA 0.06 0.09 0.48 -0.75 4.62 4.50 1bhaA1 TRP 10 HB2 0.03 -0.03 0.13 -0.04 3.23 3.31 1bhaA1 TRP 10 HB3 0.04 0.29 0.16 -0.04 3.23 3.67 1bhaA1 TRP 10 HD1 -0.02 0.04 0.07 -0.04 7.22 7.27 1bhaA1 TRP 10 HE1 -0.05 0.26 0.05 -0.04 10.20 10.42 1bhaA1 TRP 10 HE3 0.05 0.20 -0.38 -0.04 7.59 7.41 1bhaA1 TRP 10 HZ2 -0.02 0.07 -0.02 -0.04 7.44 7.43 1bhaA1 TRP 10 HZ3 0.04 0.05 -0.04 -0.04 7.13 7.14 1bhaA1 TRP 10 HH2 0.02 0.06 0.04 -0.04 7.19 7.26 1bhaA1 ILE 11 H 0.37 0.25 -0.31 -0.55 8.25 8.01 1bhaA1 ILE 11 HA 0.25 0.04 0.47 -0.75 4.18 4.18 1bhaA1 ILE 11 HB 0.24 0.10 0.15 -0.04 1.89 2.34 1bhaA1 ILE 11 HG12 0.42 0.17 0.04 -0.04 1.49 2.08 1bhaA1 ILE 11 HG13 0.21 0.05 -0.01 -0.04 1.21 1.42 1bhaA1 ILE 11 HG23 0.18 -0.00 -0.06 -0.04 0.93 1.00 1bhaA1 ILE 11 HD13 0.33 -0.03 -0.15 -0.04 0.88 0.99 1bhaA1 TRP 12 H 0.33 0.42 -0.24 -0.55 7.97 7.93 1bhaA1 TRP 12 HA 0.01 0.04 0.47 -0.75 4.62 4.39 1bhaA1 TRP 12 HB2 0.03 0.06 0.13 -0.04 3.23 3.41 1bhaA1 TRP 12 HB3 0.04 0.09 0.19 -0.04 3.23 3.50 1bhaA1 TRP 12 HD1 0.02 0.02 -0.08 -0.04 7.22 7.14 1bhaA1 TRP 12 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 1bhaA1 TRP 12 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1bhaA1 TRP 12 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 1bhaA1 TRP 12 HZ3 -0.00 0.01 -0.00 -0.04 7.13 7.10 1bhaA1 TRP 12 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1bhaA1 LEU 13 H 0.11 0.39 -0.31 -0.55 8.37 8.01 1bhaA1 LEU 13 HA 0.26 0.03 0.50 -0.75 4.35 4.39 1bhaA1 LEU 13 HB2 -0.02 0.16 0.20 -0.04 1.64 1.94 1bhaA1 LEU 13 HB3 -0.47 0.07 0.13 -0.04 1.64 1.32 1bhaA1 LEU 13 HG 0.11 -0.02 0.06 -0.04 1.64 1.75 1bhaA1 LEU 13 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.69 1bhaA1 LEU 13 HD23 -0.45 -0.03 0.07 -0.04 0.89 0.44 1bhaA1 ALA 14 H -0.23 0.61 -0.06 -0.55 8.40 8.18 1bhaA1 ALA 14 HA 0.34 0.00 0.44 -0.75 4.34 4.37 1bhaA1 ALA 14 HB3 -0.45 0.03 0.13 -0.04 1.41 1.08 1bhaA1 LEU 15 H -0.12 0.53 -0.32 -0.55 8.37 7.91 1bhaA1 LEU 15 HA -0.16 0.02 0.47 -0.75 4.35 3.92 1bhaA1 LEU 15 HB2 -0.06 0.09 0.13 -0.04 1.64 1.75 1bhaA1 LEU 15 HB3 -0.36 0.09 0.18 -0.04 1.64 1.50 1bhaA1 LEU 15 HG -0.18 -0.07 0.08 -0.04 1.64 1.42 1bhaA1 LEU 15 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1bhaA1 LEU 15 HD23 -0.50 -0.00 -0.14 -0.04 0.89 0.21 1bhaA1 GLY 16 H -0.63 0.54 -0.20 -0.55 8.43 7.60 1bhaA1 GLY 16 HA2 -0.59 0.01 0.45 -0.51 4.01 3.36 1bhaA1 GLY 16 HA3 -0.73 0.09 0.36 -0.51 4.01 3.22 1bhaA1 THR 17 H -2.30 0.61 -0.13 -0.55 8.28 5.91 1bhaA1 THR 17 HA -0.59 0.00 0.50 -0.75 4.39 3.55 1bhaA1 THR 17 HB 0.38 0.11 0.11 -0.04 4.32 4.88 1bhaA1 THR 17 HG23 0.05 -0.03 0.01 -0.04 1.22 1.22 1bhaA1 ALA 18 H -0.30 0.55 -0.20 -0.55 8.40 7.91 1bhaA1 ALA 18 HA 0.04 0.01 0.50 -0.75 4.34 4.14 1bhaA1 ALA 18 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 1bhaA1 LEU 19 H -0.25 0.53 -0.20 -0.55 8.37 7.90 1bhaA1 LEU 19 HA -0.09 0.02 0.50 -0.75 4.35 4.02 1bhaA1 LEU 19 HB2 -0.21 0.09 0.14 -0.04 1.64 1.62 1bhaA1 LEU 19 HB3 -0.25 0.09 0.20 -0.04 1.64 1.64 1bhaA1 LEU 19 HG -0.08 -0.07 0.07 -0.04 1.64 1.52 1bhaA1 LEU 19 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.79 1bhaA1 LEU 19 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.59 1bhaA1 MET 20 H -0.18 0.61 -0.08 -0.55 8.47 8.27 1bhaA1 MET 20 HA -0.08 0.01 0.47 -0.75 4.52 4.16 1bhaA1 MET 20 HB2 -0.05 0.10 0.12 -0.04 2.15 2.27 1bhaA1 MET 20 HB3 -0.01 -0.02 0.04 -0.04 2.03 1.99 1bhaA1 MET 20 HG2 -0.17 0.09 0.09 -0.04 2.63 2.59 1bhaA1 MET 20 HG3 -0.13 -0.01 -0.06 -0.04 2.56 2.32 1bhaA1 MET 20 HE3 -0.06 -0.02 0.06 -0.04 2.10 2.04 1bhaA1 GLY 21 H 0.00 0.55 -0.22 -0.55 8.43 8.21 1bhaA1 GLY 21 HA2 -0.24 0.02 0.38 -0.51 4.01 3.66 1bhaA1 GLY 21 HA3 -0.39 0.10 0.32 -0.51 4.01 3.53 1bhaA1 LEU 22 H -0.10 0.56 -0.21 -0.55 8.37 8.08 1bhaA1 LEU 22 HA -0.17 0.02 0.50 -0.75 4.35 3.94 1bhaA1 LEU 22 HB2 -0.07 0.06 0.16 -0.04 1.64 1.74 1bhaA1 LEU 22 HB3 -0.03 0.10 0.23 -0.04 1.64 1.90 1bhaA1 LEU 22 HG 0.14 -0.03 -0.18 -0.04 1.64 1.53 1bhaA1 LEU 22 HD13 -0.23 -0.02 0.07 -0.04 0.93 0.71 1bhaA1 LEU 22 HD23 0.09 -0.00 0.00 -0.04 0.89 0.94 1bhaA1 GLY 23 H -0.02 0.62 -0.07 -0.55 8.43 8.42 1bhaA1 GLY 23 HA2 0.18 0.02 0.44 -0.51 4.01 4.13 1bhaA1 GLY 23 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 1bhaA1 THR 24 H -0.05 0.54 -0.26 -0.55 8.28 7.96 1bhaA1 THR 24 HA 0.00 0.09 0.54 -0.75 4.39 4.27 1bhaA1 THR 24 HB -0.10 0.17 -0.05 -0.04 4.32 4.31 1bhaA1 THR 24 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 1bhaA1 LEU 25 H -0.09 0.47 -0.28 -0.55 8.37 7.92 1bhaA1 LEU 25 HA -0.08 0.01 0.49 -0.75 4.35 4.01 1bhaA1 LEU 25 HB2 -0.20 0.09 0.17 -0.04 1.64 1.66 1bhaA1 LEU 25 HB3 -0.30 0.14 0.24 -0.04 1.64 1.69 1bhaA1 LEU 25 HG -0.15 -0.07 0.07 -0.04 1.64 1.45 1bhaA1 LEU 25 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 1bhaA1 LEU 25 HD23 -0.37 -0.00 -0.13 -0.04 0.89 0.35 1bhaA1 TYR 26 H -0.00 0.55 -0.04 -0.55 8.29 8.25 1bhaA1 TYR 26 HA -0.01 0.00 0.47 -0.75 4.56 4.27 1bhaA1 TYR 26 HB2 0.01 0.16 0.22 -0.04 3.06 3.41 1bhaA1 TYR 26 HB3 0.01 -0.03 0.01 -0.04 2.98 2.94 1bhaA1 TYR 26 HD2 -0.02 -0.00 -0.00 -0.04 7.15 7.09 1bhaA1 TYR 26 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1bhaA1 PHE 27 H 0.25 0.46 -0.24 -0.55 8.34 8.25 1bhaA1 PHE 27 HA -0.00 -0.01 0.49 -0.75 4.62 4.34 1bhaA1 PHE 27 HB2 -0.03 0.04 0.23 -0.04 3.15 3.35 1bhaA1 PHE 27 HB3 -0.05 0.23 0.32 -0.04 3.06 3.52 1bhaA1 PHE 27 HD2 -0.09 0.26 0.18 -0.04 7.28 7.60 1bhaA1 PHE 27 HE2 -0.20 0.24 0.17 -0.04 7.38 7.55 1bhaA1 PHE 27 HZ -0.39 -0.03 -0.68 -0.04 7.32 6.18 1bhaA1 LEU 28 H 0.10 0.49 -0.20 -0.55 8.37 8.22 1bhaA1 LEU 28 HA -0.06 0.03 0.57 -0.75 4.35 4.14 1bhaA1 LEU 28 HB2 0.00 0.13 0.25 -0.04 1.64 1.98 1bhaA1 LEU 28 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 1bhaA1 LEU 28 HG 0.16 0.21 0.11 -0.04 1.64 2.09 1bhaA1 LEU 28 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 1bhaA1 LEU 28 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1bhaA1 VAL 29 H 0.00 0.54 -0.04 -0.55 8.24 8.19 1bhaA1 VAL 29 HA -0.01 0.03 0.47 -0.75 4.13 3.86 1bhaA1 VAL 29 HB 0.05 0.09 0.22 -0.04 2.12 2.45 1bhaA1 VAL 29 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1bhaA1 VAL 29 HG23 -0.04 0.03 0.05 -0.04 0.95 0.96 1bhaA1 LYS 30 H -0.02 0.62 -0.13 -0.55 8.42 8.33 1bhaA1 LYS 30 HA -0.02 0.02 0.50 -0.75 4.32 4.06 1bhaA1 LYS 30 HB2 -0.10 0.10 0.16 -0.04 1.87 1.99 1bhaA1 LYS 30 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 1bhaA1 LYS 30 HG2 0.00 -0.05 0.03 -0.04 1.46 1.39 1bhaA1 LYS 30 HG3 0.04 0.06 0.07 -0.04 1.46 1.58 1bhaA1 LYS 30 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 1bhaA1 LYS 30 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1bhaA1 LYS 30 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1bhaA1 LYS 30 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1bhaA1 GLY 31 H -0.20 0.33 -0.39 -0.55 8.43 7.63 1bhaA1 GLY 31 HA2 -0.05 -0.00 0.45 -0.51 4.01 3.89 1bhaA1 GLY 31 HA3 -0.20 0.07 0.36 -0.51 4.01 3.72 1bhaA1 MET 32 H -0.04 0.57 -0.07 -0.55 8.47 8.38 1bhaA1 MET 32 HA 0.01 0.05 0.50 -0.75 4.52 4.32 1bhaA1 MET 32 HB2 -0.01 0.07 0.13 -0.04 2.15 2.29 1bhaA1 MET 32 HB3 -0.00 -0.05 0.03 -0.04 2.03 1.96 1bhaA1 MET 32 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 1bhaA1 MET 32 HG3 -0.01 0.11 0.08 -0.04 2.56 2.70 1bhaA1 MET 32 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 1bhaA1 GLY 33 H -0.02 0.32 -0.31 -0.55 8.43 7.88 1bhaA1 GLY 33 HA2 -0.00 0.01 0.46 -0.51 4.01 3.97 1bhaA1 GLY 33 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 1bhaA1 VAL 34 H -0.00 0.52 -0.30 -0.55 8.24 7.91 1bhaA1 VAL 34 HA 0.01 0.03 0.18 -0.75 4.13 3.59 1bhaA1 VAL 34 HB -0.00 0.19 -0.06 -0.04 2.12 2.20 1bhaA1 VAL 34 HG13 -0.01 0.02 -0.36 -0.04 0.97 0.58 1bhaA1 VAL 34 HG23 -0.04 -0.04 0.04 -0.04 0.95 0.87 1bhaA1 PRO 37 HA 0.01 0.04 0.27 -0.51 4.44 4.25 1bhaA1 PRO 37 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 1bhaA1 PRO 37 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1bhaA1 PRO 37 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 1bhaA1 PRO 37 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1bhaA1 PRO 37 HD2 -0.00 -0.05 0.12 -0.04 3.68 3.71 1bhaA1 PRO 37 HD3 -0.00 0.10 0.08 -0.04 3.65 3.78 1bhaA1 ASP 38 H 0.02 0.26 0.16 -0.55 8.40 8.28 1bhaA1 ASP 38 HA 0.05 0.15 0.63 -0.75 4.63 4.71 1bhaA1 ASP 38 HB2 0.02 0.05 0.12 -0.04 2.71 2.87 1bhaA1 ASP 38 HB3 0.02 0.05 0.05 -0.04 2.70 2.77 1bhaA1 ALA 39 H 0.03 0.18 -0.11 -0.55 8.40 7.95 1bhaA1 ALA 39 HA 0.10 0.10 0.46 -0.75 4.34 4.25 1bhaA1 ALA 39 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1bhaA1 LYS 40 H 0.07 0.19 -0.46 -0.55 8.42 7.66 1bhaA1 LYS 40 HA 0.11 0.13 0.47 -0.75 4.32 4.27 1bhaA1 LYS 40 HB2 0.05 0.18 0.10 -0.04 1.87 2.16 1bhaA1 LYS 40 HB3 0.06 0.04 0.00 -0.04 1.79 1.85 1bhaA1 LYS 40 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1bhaA1 LYS 40 HG3 0.01 -0.10 0.01 -0.04 1.46 1.34 1bhaA1 LYS 40 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1bhaA1 LYS 40 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1bhaA1 LYS 40 HE2 0.01 -0.05 0.06 -0.04 2.99 2.96 1bhaA1 LYS 40 HE3 0.02 0.13 0.11 -0.04 2.99 3.21 1bhaA1 LYS 41 H 0.11 0.16 -0.22 -0.55 8.42 7.92 1bhaA1 LYS 41 HA 0.10 0.09 0.48 -0.75 4.32 4.23 1bhaA1 LYS 41 HB2 0.10 0.08 0.19 -0.04 1.87 2.20 1bhaA1 LYS 41 HB3 0.08 0.01 0.03 -0.04 1.79 1.87 1bhaA1 LYS 41 HG2 0.06 0.02 0.02 -0.04 1.46 1.52 1bhaA1 LYS 41 HG3 0.06 0.04 0.08 -0.04 1.46 1.60 1bhaA1 LYS 41 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 1bhaA1 LYS 41 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1bhaA1 LYS 41 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1bhaA1 LYS 41 HE3 0.05 -0.03 0.07 -0.04 2.99 3.05 1bhaA1 PHE 42 H 0.27 0.53 -0.08 -0.55 8.34 8.51 1bhaA1 PHE 42 HA 0.05 0.03 0.41 -0.75 4.62 4.36 1bhaA1 PHE 42 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 1bhaA1 PHE 42 HB3 0.09 0.07 0.17 -0.04 3.06 3.35 1bhaA1 PHE 42 HD2 0.07 0.03 -0.08 -0.04 7.28 7.26 1bhaA1 PHE 42 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 1bhaA1 PHE 42 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1bhaA1 TYR 43 H 0.38 0.50 -0.28 -0.55 8.29 8.34 1bhaA1 TYR 43 HA 0.09 0.03 0.46 -0.75 4.56 4.39 1bhaA1 TYR 43 HB2 0.16 0.04 0.15 -0.04 3.06 3.37 1bhaA1 TYR 43 HB3 0.10 0.09 0.20 -0.04 2.98 3.33 1bhaA1 TYR 43 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.11 1bhaA1 TYR 43 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 1bhaA1 ALA 44 H 0.21 0.48 -0.19 -0.55 8.40 8.35 1bhaA1 ALA 44 HA 0.07 0.05 0.43 -0.75 4.34 4.14 1bhaA1 ALA 44 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 1bhaA1 ILE 45 H -0.01 0.63 -0.15 -0.55 8.25 8.18 1bhaA1 ILE 45 HA -0.06 0.01 0.41 -0.75 4.18 3.78 1bhaA1 ILE 45 HB -0.13 0.11 0.15 -0.04 1.89 1.98 1bhaA1 ILE 45 HG12 0.00 0.06 0.06 -0.04 1.49 1.57 1bhaA1 ILE 45 HG13 -0.00 -0.04 -0.02 -0.04 1.21 1.10 1bhaA1 ILE 45 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.63 1bhaA1 ILE 45 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1bhaA1 THR 46 H -0.21 0.53 -0.20 -0.55 8.28 7.85 1bhaA1 THR 46 HA -0.36 -0.02 0.44 -0.75 4.39 3.70 1bhaA1 THR 46 HB -0.07 0.13 0.18 -0.04 4.32 4.52 1bhaA1 THR 46 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.14 1bhaA1 THR 47 H 0.21 0.38 -0.48 -0.55 8.28 7.84 1bhaA1 THR 47 HA -19.89 0.06 0.66 -0.75 4.39 -15.54 1bhaA1 THR 47 HB 0.36 0.08 0.11 -0.04 4.32 4.84 1bhaA1 THR 47 HG23 -0.90 -0.01 -0.08 -0.04 1.22 0.18 1bhaA1 LEU 48 H -0.11 0.35 -0.26 -0.55 8.37 7.80 1bhaA1 LEU 48 HA -0.05 0.07 0.81 -0.75 4.35 4.43 1bhaA1 LEU 48 HB2 -0.02 0.18 0.14 -0.04 1.64 1.91 1bhaA1 LEU 48 HB3 -0.03 -0.14 0.18 -0.04 1.64 1.62 1bhaA1 LEU 48 HG 0.02 -0.05 0.05 -0.04 1.64 1.63 1bhaA1 LEU 48 HD13 0.09 0.01 -0.18 -0.04 0.93 0.81 1bhaA1 LEU 48 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1bhaA1 VAL 49 H -0.60 0.27 -0.58 -0.55 8.24 6.78 1bhaA1 VAL 49 HA -0.19 0.03 0.46 -0.75 4.13 3.67 1bhaA1 VAL 49 HB -0.58 0.27 0.13 -0.04 2.12 1.91 1bhaA1 VAL 49 HG13 -0.20 -0.03 -0.13 -0.04 0.97 0.57 1bhaA1 VAL 49 HG23 -0.26 0.01 0.06 -0.04 0.95 0.71 1bhaA1 PRO 50 HA -0.08 0.03 0.54 -0.51 4.44 4.42 1bhaA1 PRO 50 HB2 -0.07 0.22 0.25 -0.04 2.28 2.63 1bhaA1 PRO 50 HB3 -0.09 -0.04 0.13 -0.04 2.02 1.98 1bhaA1 PRO 50 HG2 -0.07 -0.15 0.23 -0.04 2.03 2.00 1bhaA1 PRO 50 HG3 -0.13 0.12 -0.37 -0.04 2.03 1.61 1bhaA1 PRO 50 HD2 -0.34 0.15 -0.20 -0.04 3.68 3.25 1bhaA1 PRO 50 HD3 -0.51 0.20 0.06 -0.04 3.65 3.36 1bhaA1 ALA 51 H -0.09 0.17 -0.47 -0.55 8.40 7.47 1bhaA1 ALA 51 HA 0.01 0.07 0.46 -0.75 4.34 4.13 1bhaA1 ALA 51 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1bhaA1 ILE 52 H -0.04 0.69 -0.10 -0.55 8.25 8.25 1bhaA1 ILE 52 HA 0.03 0.02 0.53 -0.75 4.18 4.01 1bhaA1 ILE 52 HB -0.05 0.17 0.19 -0.04 1.89 2.15 1bhaA1 ILE 52 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.41 1bhaA1 ILE 52 HG13 -0.02 0.00 0.06 -0.04 1.21 1.22 1bhaA1 ILE 52 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1bhaA1 ILE 52 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1bhaA1 ALA 53 H -0.02 0.48 -0.17 -0.55 8.40 8.14 1bhaA1 ALA 53 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1bhaA1 ALA 53 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 1bhaA1 PHE 54 H 0.16 0.52 -0.40 -0.55 8.34 8.07 1bhaA1 PHE 54 HA 0.01 0.01 0.51 -0.75 4.62 4.39 1bhaA1 PHE 54 HB2 -0.05 0.06 0.05 -0.04 3.15 3.16 1bhaA1 PHE 54 HB3 -0.02 0.16 0.16 -0.04 3.06 3.32 1bhaA1 PHE 54 HD2 -0.01 0.27 0.00 -0.04 7.28 7.50 1bhaA1 PHE 54 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.27 1bhaA1 PHE 54 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1bhaA1 THR 55 H 0.15 0.49 -0.19 -0.55 8.28 8.18 1bhaA1 THR 55 HA -0.02 0.00 0.47 -0.75 4.39 4.08 1bhaA1 THR 55 HB 0.05 0.10 0.18 -0.04 4.32 4.61 1bhaA1 THR 55 HG23 0.07 -0.02 -0.00 -0.04 1.22 1.23 1bhaA1 MET 56 H -0.00 0.62 -0.21 -0.55 8.47 8.33 1bhaA1 MET 56 HA -0.07 0.01 0.47 -0.75 4.52 4.18 1bhaA1 MET 56 HB2 -0.01 0.16 0.16 -0.04 2.15 2.42 1bhaA1 MET 56 HB3 -0.03 -0.05 -0.00 -0.04 2.03 1.91 1bhaA1 MET 56 HG2 -0.04 -0.07 0.02 -0.04 2.63 2.50 1bhaA1 MET 56 HG3 -0.02 0.09 0.05 -0.04 2.56 2.64 1bhaA1 MET 56 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1bhaA1 TYR 57 H 0.03 0.53 -0.15 -0.55 8.29 8.15 1bhaA1 TYR 57 HA -0.15 0.03 0.49 -0.75 4.56 4.19 1bhaA1 TYR 57 HB2 -0.14 0.05 0.11 -0.04 3.06 3.04 1bhaA1 TYR 57 HB3 -0.23 0.13 0.25 -0.04 2.98 3.08 1bhaA1 TYR 57 HD2 -0.27 0.02 0.01 -0.04 7.15 6.87 1bhaA1 TYR 57 HE2 -0.27 -0.31 0.31 -0.04 6.85 6.54 1bhaA1 LEU 58 H -0.21 0.52 -0.27 -0.55 8.37 7.86 1bhaA1 LEU 58 HA -0.35 0.03 0.63 -0.75 4.35 3.91 1bhaA1 LEU 58 HB2 -0.74 0.17 0.12 -0.04 1.64 1.14 1bhaA1 LEU 58 HB3 -0.15 0.07 0.13 -0.04 1.64 1.65 1bhaA1 LEU 58 HG -0.03 -0.14 0.04 -0.04 1.64 1.46 1bhaA1 LEU 58 HD13 -0.22 0.01 0.03 -0.04 0.93 0.70 1bhaA1 LEU 58 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1bhaA1 SER 59 H -0.14 0.66 -0.07 -0.55 8.46 8.37 1bhaA1 SER 59 HA -0.57 -0.10 0.43 -0.75 4.49 3.50 1bhaA1 SER 59 HB2 -0.45 -0.22 -0.06 -0.04 3.95 3.18 1bhaA1 SER 59 HB3 -0.34 0.15 0.14 -0.04 3.93 3.83 1bhaA1 MET 60 H -0.21 0.25 -0.68 -0.55 8.47 7.29 1bhaA1 MET 60 HA -0.11 0.02 0.71 -0.75 4.52 4.38 1bhaA1 MET 60 HB2 -0.12 0.06 0.05 -0.04 2.15 2.10 1bhaA1 MET 60 HB3 -0.22 0.09 0.10 -0.04 2.03 1.96 1bhaA1 MET 60 HG2 -0.10 0.03 -0.18 -0.04 2.63 2.34 1bhaA1 MET 60 HG3 -0.07 -0.05 0.03 -0.04 2.56 2.43 1bhaA1 MET 60 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.98 1bhaA1 LEU 61 H -0.40 0.52 0.01 -0.55 8.37 7.96 1bhaA1 LEU 61 HA -0.31 0.02 0.45 -0.75 4.35 3.75 1bhaA1 LEU 61 HB2 -1.11 0.09 0.17 -0.04 1.64 0.75 1bhaA1 LEU 61 HB3 -0.48 -0.07 0.28 -0.04 1.64 1.33 1bhaA1 LEU 61 HG -0.15 0.02 -0.18 -0.04 1.64 1.30 1bhaA1 LEU 61 HD13 -2.13 -0.03 0.06 -0.04 0.93 -1.21 1bhaA1 LEU 61 HD23 -0.52 -0.02 0.01 -0.04 0.89 0.32 1bhaA1 LEU 62 H -0.05 0.52 0.09 -0.55 8.37 8.38 1bhaA1 LEU 62 HA 0.14 0.08 0.47 -0.75 4.35 4.29 1bhaA1 LEU 62 HB2 0.18 0.12 0.12 -0.04 1.64 2.02 1bhaA1 LEU 62 HB3 0.15 -0.03 -0.05 -0.04 1.64 1.67 1bhaA1 LEU 62 HG 0.09 0.02 0.04 -0.04 1.64 1.76 1bhaA1 LEU 62 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1bhaA1 LEU 62 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1bhaA1 GLY 63 H 0.00 0.06 -0.64 -0.55 8.43 7.30 1bhaA1 GLY 63 HA2 -0.04 0.01 0.44 -0.51 4.01 3.91 1bhaA1 GLY 63 HA3 0.02 0.18 0.48 -0.51 4.01 4.18 1bhaA1 TYR 64 H 0.02 0.09 0.12 -0.55 8.29 7.97 1bhaA1 TYR 64 HA -0.01 0.25 0.84 -0.75 4.56 4.89 1bhaA1 TYR 64 HB2 -0.01 0.05 0.05 -0.04 3.06 3.12 1bhaA1 TYR 64 HB3 -0.01 0.04 -0.11 -0.04 2.98 2.85 1bhaA1 TYR 64 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 1bhaA1 TYR 64 HE2 -0.05 -0.01 -0.17 -0.04 6.85 6.58 1bhaA1 GLY 65 H -0.60 0.15 0.27 -0.55 8.43 7.70 1bhaA1 GLY 65 HA2 -0.29 0.22 0.85 -0.51 4.01 4.28 1bhaA1 GLY 65 HA3 -0.71 0.03 0.34 -0.51 4.01 3.17 1bhaA1 LEU 66 H -0.20 -0.09 0.02 -0.55 8.37 7.56 1bhaA1 LEU 66 HA -0.11 0.20 0.95 -0.75 4.35 4.64 1bhaA1 LEU 66 HB2 -0.15 -0.06 -0.44 -0.04 1.64 0.94 1bhaA1 LEU 66 HB3 -0.09 0.03 0.10 -0.04 1.64 1.64 1bhaA1 LEU 66 HG -0.07 0.01 -0.05 -0.04 1.64 1.48 1bhaA1 LEU 66 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 1bhaA1 LEU 66 HD23 -0.08 0.00 0.02 -0.04 0.89 0.79 1bhaA1 THR 67 H -0.06 0.04 0.09 -0.55 8.28 7.80 1bhaA1 THR 67 HA -0.02 0.09 0.40 -0.75 4.39 4.10 1bhaA1 THR 67 HB -0.00 0.26 0.17 -0.04 4.32 4.71 1bhaA1 THR 67 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 1bhaA1 MET 68 H -0.04 -0.07 -0.37 -0.55 8.47 7.44 1bhaA1 MET 68 HA -0.00 0.11 0.42 -0.75 4.52 4.29 1bhaA1 MET 68 HB2 -0.02 -0.01 -0.16 -0.04 2.15 1.92 1bhaA1 MET 68 HB3 0.01 -0.00 -0.07 -0.04 2.03 1.92 1bhaA1 MET 68 HG2 0.02 -0.00 0.03 -0.04 2.63 2.63 1bhaA1 MET 68 HG3 0.03 0.15 0.11 -0.04 2.56 2.81 1bhaA1 MET 68 HE3 0.05 0.01 0.04 -0.04 2.10 2.16 1bhaA1 VAL 69 H -0.06 0.02 -0.47 -0.55 8.24 7.18 1bhaA1 VAL 69 HA -0.02 0.24 0.65 -0.75 4.13 4.25 1bhaA1 VAL 69 HB -0.03 -0.06 -0.02 -0.04 2.12 1.97 1bhaA1 VAL 69 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1bhaA1 VAL 69 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 1bhaA1 PRO 70 HA -0.04 0.20 0.35 -0.51 4.44 4.44 1bhaA1 PRO 70 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1bhaA1 PRO 70 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1bhaA1 PRO 70 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1bhaA1 PRO 70 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1bhaA1 PRO 70 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 1bhaA1 PRO 70 HD3 -0.02 0.19 0.12 -0.04 3.65 3.90