============================================================================= 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 -1.111 -17.946 -2.457 -99.200 -91.000 TRP6 9 1.020 -2.695 -16.958 -3.850 -99.200 -91.000 TRP 11 1.040 -4.606 -13.271 6.856 -99.200 -91.000 TRP6 11 1.020 -6.558 -12.137 7.429 -99.200 -91.000 TYR 25 0.840 -8.816 6.660 0.302 -99.200 -91.000 PHE 26 1.000 -0.304 8.301 0.955 -99.200 -91.000 PHE 39 1.000 5.002 11.877 7.242 -99.200 -91.000 TYR 40 0.840 0.682 12.846 -0.192 -99.200 -91.000 PHE 51 1.000 -0.257 -4.818 -4.467 -99.200 -91.000 TYR 54 0.840 -0.902 -9.850 0.439 -99.200 -91.000 TYR 61 0.840 6.446 -12.996 -9.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhaA4 ALA 2 HA -0.07 -0.08 0.17 -0.75 4.34 3.61 1bhaA4 ALA 2 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1bhaA4 GLN 3 H -0.14 0.20 0.11 -0.55 8.47 8.09 1bhaA4 GLN 3 HA -0.19 0.13 0.64 -0.75 4.36 4.19 1bhaA4 GLN 3 HB2 -0.13 0.17 -0.15 -0.04 2.15 1.99 1bhaA4 GLN 3 HB3 -0.24 -0.05 -0.03 -0.04 2.02 1.67 1bhaA4 GLN 3 HG2 -0.30 -0.02 -0.10 -0.04 2.40 1.94 1bhaA4 GLN 3 HG3 -0.94 -0.12 -0.42 -0.04 2.39 0.87 1bhaA4 GLN 3 HE21 0.08 0.22 0.15 -0.04 6.97 7.39 1bhaA4 GLN 3 HE22 -0.58 -0.28 0.08 -0.04 7.69 6.88 1bhaA4 ILE 4 H -0.35 0.29 0.10 -0.55 8.25 7.74 1bhaA4 ILE 4 HA -0.28 0.08 0.79 -0.75 4.18 4.02 1bhaA4 ILE 4 HB -0.19 0.08 0.26 -0.04 1.89 2.00 1bhaA4 ILE 4 HG12 -0.13 0.04 0.00 -0.04 1.49 1.37 1bhaA4 ILE 4 HG13 -0.08 0.03 0.03 -0.04 1.21 1.16 1bhaA4 ILE 4 HG23 -0.10 -0.03 0.04 -0.04 0.93 0.80 1bhaA4 ILE 4 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.64 1bhaA4 THR 5 H -0.45 0.37 0.10 -0.55 8.28 7.75 1bhaA4 THR 5 HA -0.79 0.16 0.77 -0.75 4.39 3.78 1bhaA4 THR 5 HB -1.31 0.02 -0.14 -0.04 4.32 2.86 1bhaA4 THR 5 HG23 -0.25 0.03 -0.06 -0.04 1.22 0.90 1bhaA4 GLY 6 H -0.19 0.03 -0.08 -0.55 8.43 7.64 1bhaA4 GLY 6 HA2 -0.04 0.18 0.61 -0.51 4.01 4.26 1bhaA4 GLY 6 HA3 -0.06 0.02 0.30 -0.51 4.01 3.76 1bhaA4 ARG 7 H -0.01 0.04 -0.18 -0.55 8.46 7.75 1bhaA4 ARG 7 HA 0.05 0.24 0.64 -0.75 4.34 4.51 1bhaA4 ARG 7 HB2 0.13 0.01 0.10 -0.04 1.90 2.10 1bhaA4 ARG 7 HB3 0.09 -0.09 0.10 -0.04 1.80 1.86 1bhaA4 ARG 7 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.53 1bhaA4 ARG 7 HG3 0.03 0.07 0.04 -0.04 1.67 1.76 1bhaA4 ARG 7 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 1bhaA4 ARG 7 HD3 0.02 0.07 -0.00 -0.04 3.22 3.26 1bhaA4 PRO 8 HA 0.14 0.15 0.48 -0.51 4.44 4.71 1bhaA4 PRO 8 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 1bhaA4 PRO 8 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 1bhaA4 PRO 8 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1bhaA4 PRO 8 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1bhaA4 PRO 8 HD2 0.06 0.04 0.24 -0.04 3.68 3.97 1bhaA4 PRO 8 HD3 0.04 0.26 0.28 -0.04 3.65 4.19 1bhaA4 GLU 9 H 0.12 0.15 -0.16 -0.55 8.60 8.17 1bhaA4 GLU 9 HA 0.18 0.13 0.49 -0.75 4.29 4.33 1bhaA4 GLU 9 HB2 0.08 0.04 0.09 -0.04 2.09 2.25 1bhaA4 GLU 9 HB3 0.12 0.01 0.05 -0.04 1.99 2.13 1bhaA4 GLU 9 HG2 0.15 -0.01 0.07 -0.04 2.34 2.50 1bhaA4 GLU 9 HG3 0.08 0.04 0.00 -0.04 2.34 2.42 1bhaA4 TRP 10 H 0.30 0.11 -0.27 -0.55 7.97 7.57 1bhaA4 TRP 10 HA -0.00 0.11 0.49 -0.75 4.62 4.47 1bhaA4 TRP 10 HB2 -0.01 -0.04 0.17 -0.04 3.23 3.31 1bhaA4 TRP 10 HB3 0.01 0.06 0.13 -0.04 3.23 3.39 1bhaA4 TRP 10 HD1 -0.06 -0.03 0.15 -0.04 7.22 7.23 1bhaA4 TRP 10 HE1 -0.10 0.32 -0.03 -0.04 10.20 10.34 1bhaA4 TRP 10 HE3 0.01 0.05 -0.37 -0.04 7.59 7.24 1bhaA4 TRP 10 HZ2 -0.07 0.02 -0.13 -0.04 7.44 7.22 1bhaA4 TRP 10 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.06 1bhaA4 TRP 10 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1bhaA4 ILE 11 H 0.33 0.26 -0.33 -0.55 8.25 7.97 1bhaA4 ILE 11 HA 0.26 0.07 0.47 -0.75 4.18 4.23 1bhaA4 ILE 11 HB 0.23 0.05 0.14 -0.04 1.89 2.27 1bhaA4 ILE 11 HG12 0.37 0.04 -0.03 -0.04 1.49 1.84 1bhaA4 ILE 11 HG13 0.19 0.02 -0.07 -0.04 1.21 1.30 1bhaA4 ILE 11 HG23 0.18 -0.01 -0.07 -0.04 0.93 0.99 1bhaA4 ILE 11 HD13 0.27 0.01 0.02 -0.04 0.88 1.13 1bhaA4 TRP 12 H 0.32 0.43 -0.23 -0.55 7.97 7.95 1bhaA4 TRP 12 HA 0.04 0.04 0.47 -0.75 4.62 4.41 1bhaA4 TRP 12 HB2 0.04 0.05 0.14 -0.04 3.23 3.42 1bhaA4 TRP 12 HB3 0.03 0.07 0.19 -0.04 3.23 3.49 1bhaA4 TRP 12 HD1 0.03 0.02 -0.08 -0.04 7.22 7.15 1bhaA4 TRP 12 HE1 0.01 0.00 -0.02 -0.04 10.20 10.16 1bhaA4 TRP 12 HE3 0.02 0.01 0.03 -0.04 7.59 7.61 1bhaA4 TRP 12 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 1bhaA4 TRP 12 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.11 1bhaA4 TRP 12 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1bhaA4 LEU 13 H 0.06 0.44 -0.29 -0.55 8.37 8.03 1bhaA4 LEU 13 HA 0.14 0.01 0.49 -0.75 4.35 4.25 1bhaA4 LEU 13 HB2 -0.12 0.08 0.15 -0.04 1.64 1.71 1bhaA4 LEU 13 HB3 -0.56 0.12 0.21 -0.04 1.64 1.37 1bhaA4 LEU 13 HG -1.37 -0.04 0.04 -0.04 1.64 0.23 1bhaA4 LEU 13 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.81 1bhaA4 LEU 13 HD23 -0.57 -0.04 -0.03 -0.04 0.89 0.22 1bhaA4 ALA 14 H -0.34 0.59 -0.12 -0.55 8.40 7.99 1bhaA4 ALA 14 HA -0.15 0.01 0.45 -0.75 4.34 3.89 1bhaA4 ALA 14 HB3 -0.43 0.04 0.12 -0.04 1.41 1.09 1bhaA4 LEU 15 H -0.03 0.51 -0.29 -0.55 8.37 8.00 1bhaA4 LEU 15 HA -0.11 0.02 0.46 -0.75 4.35 3.97 1bhaA4 LEU 15 HB2 -0.04 0.10 0.14 -0.04 1.64 1.81 1bhaA4 LEU 15 HB3 -0.38 0.10 0.17 -0.04 1.64 1.49 1bhaA4 LEU 15 HG -0.25 -0.07 -0.01 -0.04 1.64 1.27 1bhaA4 LEU 15 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 1bhaA4 LEU 15 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.63 1bhaA4 GLY 16 H -0.36 0.56 -0.18 -0.55 8.43 7.91 1bhaA4 GLY 16 HA2 -0.61 0.01 0.47 -0.51 4.01 3.36 1bhaA4 GLY 16 HA3 -0.69 0.10 0.35 -0.51 4.01 3.26 1bhaA4 THR 17 H -3.82 0.60 -0.14 -0.55 8.28 4.37 1bhaA4 THR 17 HA -0.98 -0.01 0.51 -0.75 4.39 3.16 1bhaA4 THR 17 HB 1.45 0.11 0.10 -0.04 4.32 5.93 1bhaA4 THR 17 HG23 -0.10 -0.02 -0.01 -0.04 1.22 1.05 1bhaA4 ALA 18 H -0.23 0.52 -0.25 -0.55 8.40 7.89 1bhaA4 ALA 18 HA 0.09 0.02 0.51 -0.75 4.34 4.21 1bhaA4 ALA 18 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1bhaA4 LEU 19 H -0.29 0.50 -0.18 -0.55 8.37 7.85 1bhaA4 LEU 19 HA -0.13 0.03 0.50 -0.75 4.35 3.99 1bhaA4 LEU 19 HB2 -0.23 0.06 0.14 -0.04 1.64 1.58 1bhaA4 LEU 19 HB3 -0.30 0.08 0.24 -0.04 1.64 1.62 1bhaA4 LEU 19 HG -0.15 -0.03 -0.21 -0.04 1.64 1.21 1bhaA4 LEU 19 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.81 1bhaA4 LEU 19 HD23 -0.16 -0.00 -0.00 -0.04 0.89 0.68 1bhaA4 MET 20 H -0.25 0.70 0.01 -0.55 8.47 8.38 1bhaA4 MET 20 HA -0.11 0.01 0.46 -0.75 4.52 4.12 1bhaA4 MET 20 HB2 -0.11 0.09 0.11 -0.04 2.15 2.21 1bhaA4 MET 20 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.93 1bhaA4 MET 20 HG2 -0.12 -0.05 0.04 -0.04 2.63 2.47 1bhaA4 MET 20 HG3 -0.22 0.13 0.10 -0.04 2.56 2.52 1bhaA4 MET 20 HE3 -0.24 -0.01 -0.14 -0.04 2.10 1.68 1bhaA4 GLY 21 H 0.01 0.51 -0.31 -0.55 8.43 8.09 1bhaA4 GLY 21 HA2 -0.47 0.02 0.43 -0.51 4.01 3.48 1bhaA4 GLY 21 HA3 -0.61 0.12 0.34 -0.51 4.01 3.36 1bhaA4 LEU 22 H -0.12 0.57 -0.23 -0.55 8.37 8.05 1bhaA4 LEU 22 HA -0.08 0.00 0.51 -0.75 4.35 4.02 1bhaA4 LEU 22 HB2 -0.07 0.04 0.16 -0.04 1.64 1.73 1bhaA4 LEU 22 HB3 -0.08 0.13 0.22 -0.04 1.64 1.86 1bhaA4 LEU 22 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 1bhaA4 LEU 22 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.93 1bhaA4 LEU 22 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 1bhaA4 GLY 23 H -0.08 0.53 -0.15 -0.55 8.43 8.18 1bhaA4 GLY 23 HA2 -0.00 0.01 0.44 -0.51 4.01 3.95 1bhaA4 GLY 23 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 1bhaA4 THR 24 H -0.07 0.60 -0.15 -0.55 8.28 8.10 1bhaA4 THR 24 HA -0.01 0.06 0.51 -0.75 4.39 4.19 1bhaA4 THR 24 HB -0.13 0.12 0.01 -0.04 4.32 4.27 1bhaA4 THR 24 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1bhaA4 LEU 25 H -0.06 0.54 -0.18 -0.55 8.37 8.12 1bhaA4 LEU 25 HA -0.03 0.01 0.48 -0.75 4.35 4.06 1bhaA4 LEU 25 HB2 -0.11 0.05 0.15 -0.04 1.64 1.69 1bhaA4 LEU 25 HB3 -0.04 0.09 0.23 -0.04 1.64 1.88 1bhaA4 LEU 25 HG -0.00 -0.03 -0.19 -0.04 1.64 1.37 1bhaA4 LEU 25 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.89 1bhaA4 LEU 25 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1bhaA4 TYR 26 H 0.15 0.68 -0.09 -0.55 8.29 8.48 1bhaA4 TYR 26 HA -0.01 -0.02 0.47 -0.75 4.56 4.25 1bhaA4 TYR 26 HB2 -0.01 0.06 0.16 -0.04 3.06 3.22 1bhaA4 TYR 26 HB3 0.02 0.17 0.20 -0.04 2.98 3.32 1bhaA4 TYR 26 HD2 0.03 0.03 -0.05 -0.04 7.15 7.13 1bhaA4 TYR 26 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1bhaA4 PHE 27 H 0.25 0.50 -0.24 -0.55 8.34 8.30 1bhaA4 PHE 27 HA -0.07 -0.00 0.46 -0.75 4.62 4.25 1bhaA4 PHE 27 HB2 -0.01 0.07 0.19 -0.04 3.15 3.36 1bhaA4 PHE 27 HB3 -0.08 0.18 0.27 -0.04 3.06 3.39 1bhaA4 PHE 27 HD2 -0.13 0.03 0.01 -0.04 7.28 7.16 1bhaA4 PHE 27 HE2 -0.33 -0.05 0.03 -0.04 7.38 6.99 1bhaA4 PHE 27 HZ -0.67 0.11 0.00 -0.04 7.32 6.72 1bhaA4 LEU 28 H 0.06 0.49 -0.21 -0.55 8.37 8.17 1bhaA4 LEU 28 HA -0.10 0.04 0.55 -0.75 4.35 4.09 1bhaA4 LEU 28 HB2 -0.01 0.12 0.23 -0.04 1.64 1.94 1bhaA4 LEU 28 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.57 1bhaA4 LEU 28 HG 0.14 0.11 0.12 -0.04 1.64 1.96 1bhaA4 LEU 28 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1bhaA4 LEU 28 HD23 0.03 -0.02 0.02 -0.04 0.89 0.87 1bhaA4 VAL 29 H -0.08 0.58 -0.05 -0.55 8.24 8.14 1bhaA4 VAL 29 HA -0.08 0.00 0.45 -0.75 4.13 3.76 1bhaA4 VAL 29 HB -0.16 0.13 0.24 -0.04 2.12 2.29 1bhaA4 VAL 29 HG13 -0.10 -0.03 -0.08 -0.04 0.97 0.72 1bhaA4 VAL 29 HG23 -0.04 0.04 0.05 -0.04 0.95 0.97 1bhaA4 LYS 30 H -0.30 0.65 -0.11 -0.55 8.42 8.11 1bhaA4 LYS 30 HA -0.18 -0.02 0.49 -0.75 4.32 3.85 1bhaA4 LYS 30 HB2 -0.32 0.10 0.13 -0.04 1.87 1.74 1bhaA4 LYS 30 HB3 -0.19 -0.03 0.04 -0.04 1.79 1.57 1bhaA4 LYS 30 HG2 -0.50 -0.10 0.02 -0.04 1.46 0.84 1bhaA4 LYS 30 HG3 -1.18 0.09 0.04 -0.04 1.46 0.37 1bhaA4 LYS 30 HD2 -0.27 -0.02 -0.00 -0.04 1.69 1.35 1bhaA4 LYS 30 HD3 -0.15 -0.00 0.00 -0.04 1.68 1.49 1bhaA4 LYS 30 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 1bhaA4 LYS 30 HE3 -0.14 0.01 0.05 -0.04 2.99 2.87 1bhaA4 GLY 31 H -0.20 0.35 -0.40 -0.55 8.43 7.64 1bhaA4 GLY 31 HA2 0.35 -0.03 0.39 -0.51 4.01 4.21 1bhaA4 GLY 31 HA3 0.12 0.04 0.35 -0.51 4.01 4.01 1bhaA4 MET 32 H -0.06 0.48 -0.15 -0.55 8.47 8.20 1bhaA4 MET 32 HA -0.04 0.05 0.57 -0.75 4.52 4.35 1bhaA4 MET 32 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 1bhaA4 MET 32 HB3 -0.03 -0.05 -0.01 -0.04 2.03 1.90 1bhaA4 MET 32 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 1bhaA4 MET 32 HG3 -0.02 0.14 0.06 -0.04 2.56 2.70 1bhaA4 MET 32 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 1bhaA4 GLY 33 H -0.08 0.24 -0.29 -0.55 8.43 7.76 1bhaA4 GLY 33 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1bhaA4 GLY 33 HA3 -0.06 0.10 0.63 -0.51 4.01 4.17 1bhaA4 VAL 34 H -0.08 0.53 0.09 -0.55 8.24 8.23 1bhaA4 VAL 34 HA -0.05 -0.00 0.17 -0.75 4.13 3.49 1bhaA4 VAL 34 HB -0.04 0.20 -0.07 -0.04 2.12 2.18 1bhaA4 VAL 34 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.91 1bhaA4 VAL 34 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1bhaA4 PRO 37 HA 0.02 0.06 0.24 -0.51 4.44 4.25 1bhaA4 PRO 37 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 1bhaA4 PRO 37 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 1bhaA4 PRO 37 HG2 0.01 -0.12 0.12 -0.04 2.03 2.00 1bhaA4 PRO 37 HG3 0.01 0.12 0.07 -0.04 2.03 2.18 1bhaA4 PRO 37 HD2 0.03 -0.33 0.13 -0.04 3.68 3.47 1bhaA4 PRO 37 HD3 0.02 0.14 0.06 -0.04 3.65 3.83 1bhaA4 ASP 38 H 0.04 -0.09 0.14 -0.55 8.40 7.95 1bhaA4 ASP 38 HA 0.07 0.21 0.64 -0.75 4.63 4.79 1bhaA4 ASP 38 HB2 0.02 -0.08 0.05 -0.04 2.71 2.66 1bhaA4 ASP 38 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1bhaA4 ALA 39 H 0.04 0.15 0.21 -0.55 8.40 8.26 1bhaA4 ALA 39 HA 0.08 0.17 0.53 -0.75 4.34 4.37 1bhaA4 ALA 39 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1bhaA4 LYS 40 H 0.05 0.09 0.08 -0.55 8.42 8.08 1bhaA4 LYS 40 HA 0.11 0.16 0.45 -0.75 4.32 4.28 1bhaA4 LYS 40 HB2 0.04 -0.00 0.09 -0.04 1.87 1.96 1bhaA4 LYS 40 HB3 0.06 0.09 0.08 -0.04 1.79 1.97 1bhaA4 LYS 40 HG2 -0.02 -0.11 0.05 -0.04 1.46 1.34 1bhaA4 LYS 40 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 1bhaA4 LYS 40 HD2 -0.06 0.05 0.20 -0.04 1.69 1.85 1bhaA4 LYS 40 HD3 -0.18 -0.00 -0.00 -0.04 1.68 1.45 1bhaA4 LYS 40 HE2 -0.08 -0.01 0.04 -0.04 2.99 2.90 1bhaA4 LYS 40 HE3 -0.16 0.12 -0.30 -0.04 2.99 2.61 1bhaA4 LYS 41 H 0.11 -0.12 -0.64 -0.55 8.42 7.22 1bhaA4 LYS 41 HA 0.09 0.11 0.36 -0.75 4.32 4.13 1bhaA4 LYS 41 HB2 0.07 -0.04 -0.25 -0.04 1.87 1.61 1bhaA4 LYS 41 HB3 0.11 0.11 -0.02 -0.04 1.79 1.94 1bhaA4 LYS 41 HG2 0.07 -0.01 -0.15 -0.04 1.46 1.33 1bhaA4 LYS 41 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.44 1bhaA4 LYS 41 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1bhaA4 LYS 41 HD3 0.05 0.10 -0.10 -0.04 1.68 1.68 1bhaA4 LYS 41 HE2 0.07 -0.02 0.01 -0.04 2.99 3.02 1bhaA4 LYS 41 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 1bhaA4 PHE 42 H 0.27 0.65 -0.06 -0.55 8.34 8.65 1bhaA4 PHE 42 HA 0.05 0.02 0.42 -0.75 4.62 4.36 1bhaA4 PHE 42 HB2 0.05 0.03 0.17 -0.04 3.15 3.36 1bhaA4 PHE 42 HB3 0.09 0.12 0.23 -0.04 3.06 3.46 1bhaA4 PHE 42 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 1bhaA4 PHE 42 HE2 0.06 0.01 -0.02 -0.04 7.38 7.38 1bhaA4 PHE 42 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1bhaA4 TYR 43 H 0.39 0.47 -0.21 -0.55 8.29 8.40 1bhaA4 TYR 43 HA 0.17 0.03 0.40 -0.75 4.56 4.40 1bhaA4 TYR 43 HB2 0.15 0.03 0.11 -0.04 3.06 3.31 1bhaA4 TYR 43 HB3 0.09 0.05 0.15 -0.04 2.98 3.23 1bhaA4 TYR 43 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 1bhaA4 TYR 43 HE2 -0.27 0.00 -0.02 -0.04 6.85 6.52 1bhaA4 ALA 44 H 0.19 0.52 -0.27 -0.55 8.40 8.30 1bhaA4 ALA 44 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1bhaA4 ALA 44 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 1bhaA4 ILE 45 H -0.04 0.52 -0.13 -0.55 8.25 8.04 1bhaA4 ILE 45 HA -0.09 0.01 0.45 -0.75 4.18 3.79 1bhaA4 ILE 45 HB -0.12 0.13 0.19 -0.04 1.89 2.04 1bhaA4 ILE 45 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1bhaA4 ILE 45 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.12 1bhaA4 ILE 45 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.56 1bhaA4 ILE 45 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 1bhaA4 THR 46 H -0.30 0.56 -0.20 -0.55 8.28 7.79 1bhaA4 THR 46 HA -0.47 -0.01 0.52 -0.75 4.39 3.67 1bhaA4 THR 46 HB -0.07 0.13 0.13 -0.04 4.32 4.47 1bhaA4 THR 46 HG23 -0.32 -0.02 0.06 -0.04 1.22 0.90 1bhaA4 THR 47 H -0.15 0.33 -0.54 -0.55 8.28 7.37 1bhaA4 THR 47 HA -1.31 0.08 0.72 -0.75 4.39 3.12 1bhaA4 THR 47 HB 0.18 0.09 0.15 -0.04 4.32 4.69 1bhaA4 THR 47 HG23 0.34 -0.04 -0.05 -0.04 1.22 1.43 1bhaA4 LEU 48 H -0.19 0.32 -0.18 -0.55 8.37 7.78 1bhaA4 LEU 48 HA -0.07 0.08 0.81 -0.75 4.35 4.42 1bhaA4 LEU 48 HB2 -0.07 0.14 0.14 -0.04 1.64 1.81 1bhaA4 LEU 48 HB3 -0.05 -0.08 0.10 -0.04 1.64 1.57 1bhaA4 LEU 48 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 1bhaA4 LEU 48 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1bhaA4 LEU 48 HD23 -0.00 0.08 -0.24 -0.04 0.89 0.69 1bhaA4 VAL 49 H -0.30 0.24 -0.28 -0.55 8.24 7.36 1bhaA4 VAL 49 HA -0.12 0.03 0.49 -0.75 4.13 3.77 1bhaA4 VAL 49 HB -0.34 0.17 0.18 -0.04 2.12 2.09 1bhaA4 VAL 49 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.62 1bhaA4 VAL 49 HG23 -0.17 0.04 0.03 -0.04 0.95 0.80 1bhaA4 PRO 50 HA -0.08 0.05 0.50 -0.51 4.44 4.40 1bhaA4 PRO 50 HB2 -0.09 0.06 0.07 -0.04 2.28 2.27 1bhaA4 PRO 50 HB3 -0.12 0.02 0.07 -0.04 2.02 1.94 1bhaA4 PRO 50 HG2 -0.18 0.10 0.07 -0.04 2.03 1.97 1bhaA4 PRO 50 HG3 -0.32 0.12 -0.00 -0.04 2.03 1.79 1bhaA4 PRO 50 HD2 -0.29 0.04 -0.63 -0.04 3.68 2.75 1bhaA4 PRO 50 HD3 -0.41 0.30 0.06 -0.04 3.65 3.55 1bhaA4 ALA 51 H -0.08 0.18 -0.64 -0.55 8.40 7.31 1bhaA4 ALA 51 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1bhaA4 ALA 51 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 1bhaA4 ILE 52 H -0.03 0.62 -0.10 -0.55 8.25 8.19 1bhaA4 ILE 52 HA 0.02 0.04 0.52 -0.75 4.18 4.01 1bhaA4 ILE 52 HB -0.03 0.15 0.19 -0.04 1.89 2.16 1bhaA4 ILE 52 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 1bhaA4 ILE 52 HG13 -0.02 0.01 0.07 -0.04 1.21 1.23 1bhaA4 ILE 52 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1bhaA4 ILE 52 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 1bhaA4 ALA 53 H -0.01 0.46 -0.18 -0.55 8.40 8.12 1bhaA4 ALA 53 HA 0.00 0.03 0.42 -0.75 4.34 4.03 1bhaA4 ALA 53 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1bhaA4 PHE 54 H 0.15 0.50 -0.37 -0.55 8.34 8.07 1bhaA4 PHE 54 HA -0.02 0.00 0.48 -0.75 4.62 4.33 1bhaA4 PHE 54 HB2 -0.06 0.05 -0.01 -0.04 3.15 3.08 1bhaA4 PHE 54 HB3 -0.03 0.13 0.17 -0.04 3.06 3.29 1bhaA4 PHE 54 HD2 -0.04 0.28 0.08 -0.04 7.28 7.56 1bhaA4 PHE 54 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1bhaA4 PHE 54 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 1bhaA4 THR 55 H 0.12 0.50 -0.23 -0.55 8.28 8.12 1bhaA4 THR 55 HA -0.11 0.01 0.44 -0.75 4.39 3.98 1bhaA4 THR 55 HB 0.02 0.09 0.20 -0.04 4.32 4.59 1bhaA4 THR 55 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1bhaA4 MET 56 H -0.00 0.63 -0.20 -0.55 8.47 8.35 1bhaA4 MET 56 HA -0.02 -0.00 0.46 -0.75 4.52 4.20 1bhaA4 MET 56 HB2 0.01 0.15 0.16 -0.04 2.15 2.43 1bhaA4 MET 56 HB3 -0.00 -0.06 -0.02 -0.04 2.03 1.91 1bhaA4 MET 56 HG2 -0.01 -0.07 0.02 -0.04 2.63 2.53 1bhaA4 MET 56 HG3 -0.00 0.10 0.06 -0.04 2.56 2.67 1bhaA4 MET 56 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.02 1bhaA4 TYR 57 H 0.04 0.59 -0.13 -0.55 8.29 8.23 1bhaA4 TYR 57 HA -0.14 0.01 0.44 -0.75 4.56 4.11 1bhaA4 TYR 57 HB2 -0.13 0.07 0.12 -0.04 3.06 3.08 1bhaA4 TYR 57 HB3 -0.24 0.16 0.25 -0.04 2.98 3.11 1bhaA4 TYR 57 HD2 -0.26 0.04 0.01 -0.04 7.15 6.90 1bhaA4 TYR 57 HE2 -0.27 -0.17 0.34 -0.04 6.85 6.71 1bhaA4 LEU 58 H -0.21 0.51 -0.34 -0.55 8.37 7.78 1bhaA4 LEU 58 HA -0.36 0.03 0.65 -0.75 4.35 3.92 1bhaA4 LEU 58 HB2 -0.60 0.25 0.15 -0.04 1.64 1.39 1bhaA4 LEU 58 HB3 -0.19 0.04 0.03 -0.04 1.64 1.48 1bhaA4 LEU 58 HG -0.20 0.03 0.01 -0.04 1.64 1.43 1bhaA4 LEU 58 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.91 1bhaA4 LEU 58 HD23 -0.31 0.00 -0.02 -0.04 0.89 0.53 1bhaA4 SER 59 H -0.09 0.55 -0.08 -0.55 8.46 8.31 1bhaA4 SER 59 HA 0.18 0.05 0.48 -0.75 4.49 4.44 1bhaA4 SER 59 HB2 0.01 0.21 0.15 -0.04 3.95 4.28 1bhaA4 SER 59 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1bhaA4 MET 60 H -0.17 0.18 -0.79 -0.55 8.47 7.15 1bhaA4 MET 60 HA -0.07 -0.08 0.90 -0.75 4.52 4.52 1bhaA4 MET 60 HB2 -0.08 0.06 0.01 -0.04 2.15 2.10 1bhaA4 MET 60 HB3 -0.20 0.09 0.10 -0.04 2.03 1.98 1bhaA4 MET 60 HG2 -0.10 0.04 -0.20 -0.04 2.63 2.32 1bhaA4 MET 60 HG3 -0.05 -0.07 -0.02 -0.04 2.56 2.38 1bhaA4 MET 60 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1bhaA4 LEU 61 H -0.43 0.55 0.07 -0.55 8.37 8.02 1bhaA4 LEU 61 HA -0.55 0.01 0.44 -0.75 4.35 3.50 1bhaA4 LEU 61 HB2 -1.17 0.04 0.09 -0.04 1.64 0.56 1bhaA4 LEU 61 HB3 -0.69 -0.04 0.26 -0.04 1.64 1.12 1bhaA4 LEU 61 HG -1.44 0.04 -0.24 -0.04 1.64 -0.04 1bhaA4 LEU 61 HD13 -2.10 -0.05 0.14 -0.04 0.93 -1.13 1bhaA4 LEU 61 HD23 -1.07 -0.02 -0.02 -0.04 0.89 -0.26 1bhaA4 LEU 62 H -0.17 0.34 0.03 -0.55 8.37 8.03 1bhaA4 LEU 62 HA 0.27 0.07 0.51 -0.75 4.35 4.44 1bhaA4 LEU 62 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.70 1bhaA4 LEU 62 HB3 -0.34 0.01 -0.10 -0.04 1.64 1.17 1bhaA4 LEU 62 HG 0.20 -0.04 0.03 -0.04 1.64 1.79 1bhaA4 LEU 62 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1bhaA4 LEU 62 HD23 -0.19 0.02 0.03 -0.04 0.89 0.71 1bhaA4 GLY 63 H -0.11 -0.01 -0.59 -0.55 8.43 7.18 1bhaA4 GLY 63 HA2 -0.05 -0.12 0.33 -0.51 4.01 3.66 1bhaA4 GLY 63 HA3 -0.07 0.18 0.56 -0.51 4.01 4.17 1bhaA4 TYR 64 H 0.06 0.39 0.32 -0.55 8.29 8.51 1bhaA4 TYR 64 HA -0.00 0.27 0.85 -0.75 4.56 4.93 1bhaA4 TYR 64 HB2 -0.03 -0.09 0.13 -0.04 3.06 3.03 1bhaA4 TYR 64 HB3 -0.02 0.02 0.11 -0.04 2.98 3.05 1bhaA4 TYR 64 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1bhaA4 TYR 64 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.76 1bhaA4 GLY 65 H 0.05 -0.13 0.14 -0.55 8.43 7.94 1bhaA4 GLY 65 HA2 0.04 0.30 0.36 -0.51 4.01 4.20 1bhaA4 GLY 65 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 1bhaA4 LEU 66 H 0.02 0.19 0.16 -0.55 8.37 8.19 1bhaA4 LEU 66 HA 0.00 0.10 0.41 -0.75 4.35 4.11 1bhaA4 LEU 66 HB2 -0.02 0.08 -0.09 -0.04 1.64 1.57 1bhaA4 LEU 66 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1bhaA4 LEU 66 HG -0.00 0.02 0.00 -0.04 1.64 1.62 1bhaA4 LEU 66 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1bhaA4 LEU 66 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.83 1bhaA4 THR 67 H -0.01 0.07 0.13 -0.55 8.28 7.92 1bhaA4 THR 67 HA -0.00 0.12 0.56 -0.75 4.39 4.31 1bhaA4 THR 67 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1bhaA4 THR 67 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 1bhaA4 MET 68 H -0.01 -0.14 -0.31 -0.55 8.47 7.46 1bhaA4 MET 68 HA -0.00 0.15 0.63 -0.75 4.52 4.54 1bhaA4 MET 68 HB2 0.00 -0.10 -0.16 -0.04 2.15 1.85 1bhaA4 MET 68 HB3 0.00 0.03 -0.06 -0.04 2.03 1.96 1bhaA4 MET 68 HG2 -0.02 0.01 -0.08 -0.04 2.63 2.50 1bhaA4 MET 68 HG3 -0.04 -0.09 -0.09 -0.04 2.56 2.30 1bhaA4 MET 68 HE3 -0.07 0.02 0.07 -0.04 2.10 2.08 1bhaA4 VAL 69 H 0.00 0.28 -0.02 -0.55 8.24 7.95 1bhaA4 VAL 69 HA 0.01 0.25 0.58 -0.75 4.13 4.21 1bhaA4 VAL 69 HB 0.00 -0.07 0.06 -0.04 2.12 2.08 1bhaA4 VAL 69 HG13 0.00 0.06 -0.06 -0.04 0.97 0.94 1bhaA4 VAL 69 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.81 1bhaA4 PRO 70 HA 0.01 0.16 0.30 -0.51 4.44 4.40 1bhaA4 PRO 70 HB2 0.01 -0.00 0.07 -0.04 2.28 2.31 1bhaA4 PRO 70 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1bhaA4 PRO 70 HG2 0.01 0.00 0.07 -0.04 2.03 2.06 1bhaA4 PRO 70 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1bhaA4 PRO 70 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1bhaA4 PRO 70 HD3 0.01 0.22 0.22 -0.04 3.65 4.06