============================================================================= 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 -1.383 -17.909 -2.286 -99.200 -91.000 TRP6 9 1.020 -3.111 -17.285 -3.718 -99.200 -91.000 TRP 11 1.040 -4.657 -13.140 6.920 -99.200 -91.000 TRP6 11 1.020 -2.349 -12.923 7.153 -99.200 -91.000 TYR 25 0.840 -8.540 6.598 0.626 -99.200 -91.000 PHE 26 1.000 -0.291 8.255 1.034 -99.200 -91.000 PHE 39 1.000 5.085 12.099 7.263 -99.200 -91.000 TYR 40 0.840 0.677 12.776 0.022 -99.200 -91.000 PHE 51 1.000 -0.892 -4.639 -4.301 -99.200 -91.000 TYR 54 0.840 -0.987 -9.934 0.155 -99.200 -91.000 TYR 61 0.840 6.101 -14.547 -8.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhaA2 ALA 2 HA -0.07 -0.10 0.14 -0.75 4.34 3.56 1bhaA2 ALA 2 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 1bhaA2 GLN 3 H -0.12 0.17 0.06 -0.55 8.47 8.02 1bhaA2 GLN 3 HA -0.14 0.25 0.90 -0.75 4.36 4.61 1bhaA2 GLN 3 HB2 -0.10 -0.06 0.26 -0.04 2.15 2.22 1bhaA2 GLN 3 HB3 0.06 -0.12 0.14 -0.04 2.02 2.06 1bhaA2 GLN 3 HG2 0.19 0.30 0.43 -0.04 2.40 3.28 1bhaA2 GLN 3 HG3 -0.10 0.18 0.11 -0.04 2.39 2.53 1bhaA2 ILE 4 H -0.47 0.29 -0.07 -0.55 8.25 7.44 1bhaA2 ILE 4 HA -0.45 0.17 0.78 -0.75 4.18 3.92 1bhaA2 ILE 4 HB -0.23 -0.08 0.07 -0.04 1.89 1.61 1bhaA2 ILE 4 HG12 -0.18 0.05 -0.22 -0.04 1.49 1.10 1bhaA2 ILE 4 HG13 -0.12 0.01 -0.03 -0.04 1.21 1.02 1bhaA2 ILE 4 HG23 -0.17 -0.01 0.02 -0.04 0.93 0.72 1bhaA2 ILE 4 HD13 -0.16 0.05 -0.19 -0.04 0.88 0.53 1bhaA2 THR 5 H -0.41 0.19 0.08 -0.55 8.28 7.59 1bhaA2 THR 5 HA -0.55 0.18 0.66 -0.75 4.39 3.93 1bhaA2 THR 5 HB -0.52 0.05 -0.00 -0.04 4.32 3.81 1bhaA2 THR 5 HG23 -0.14 0.00 0.04 -0.04 1.22 1.08 1bhaA2 GLY 6 H -0.17 0.03 -0.53 -0.55 8.43 7.21 1bhaA2 GLY 6 HA2 -0.01 0.23 0.82 -0.51 4.01 4.54 1bhaA2 GLY 6 HA3 -0.04 -0.03 0.28 -0.51 4.01 3.71 1bhaA2 ARG 7 H 0.00 0.05 0.09 -0.55 8.46 8.05 1bhaA2 ARG 7 HA 0.05 0.15 0.41 -0.75 4.34 4.19 1bhaA2 ARG 7 HB2 0.09 -0.12 0.12 -0.04 1.90 1.94 1bhaA2 ARG 7 HB3 0.04 0.10 0.16 -0.04 1.80 2.06 1bhaA2 ARG 7 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 1bhaA2 ARG 7 HG3 0.20 -0.12 0.08 -0.04 1.67 1.78 1bhaA2 ARG 7 HD2 0.19 -0.11 0.01 -0.04 3.22 3.26 1bhaA2 ARG 7 HD3 0.08 0.05 0.06 -0.04 3.22 3.37 1bhaA2 PRO 8 HA 0.16 0.16 0.55 -0.51 4.44 4.80 1bhaA2 PRO 8 HB2 0.08 0.03 0.05 -0.04 2.28 2.40 1bhaA2 PRO 8 HB3 0.08 0.10 0.13 -0.04 2.02 2.29 1bhaA2 PRO 8 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1bhaA2 PRO 8 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 1bhaA2 PRO 8 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 1bhaA2 PRO 8 HD3 0.05 0.19 0.23 -0.04 3.65 4.08 1bhaA2 GLU 9 H 0.13 0.13 -0.20 -0.55 8.60 8.12 1bhaA2 GLU 9 HA 0.17 0.12 0.47 -0.75 4.29 4.30 1bhaA2 GLU 9 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 1bhaA2 GLU 9 HB3 0.13 0.02 0.05 -0.04 1.99 2.15 1bhaA2 GLU 9 HG2 0.18 -0.03 0.08 -0.04 2.34 2.52 1bhaA2 GLU 9 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1bhaA2 TRP 10 H 0.34 0.18 -0.28 -0.55 7.97 7.67 1bhaA2 TRP 10 HA 0.07 0.11 0.52 -0.75 4.62 4.57 1bhaA2 TRP 10 HB2 0.02 -0.04 0.14 -0.04 3.23 3.31 1bhaA2 TRP 10 HB3 0.03 0.13 0.08 -0.04 3.23 3.43 1bhaA2 TRP 10 HD1 -0.05 0.15 0.16 -0.04 7.22 7.43 1bhaA2 TRP 10 HE1 -0.11 0.12 -0.29 -0.04 10.20 9.89 1bhaA2 TRP 10 HE3 0.02 0.00 -0.31 -0.04 7.59 7.26 1bhaA2 TRP 10 HZ2 -0.05 0.01 -0.12 -0.04 7.44 7.23 1bhaA2 TRP 10 HZ3 0.01 -0.00 -0.08 -0.04 7.13 7.01 1bhaA2 TRP 10 HH2 -0.01 -0.00 -0.08 -0.04 7.19 7.06 1bhaA2 ILE 11 H 0.33 0.18 -0.37 -0.55 8.25 7.84 1bhaA2 ILE 11 HA 0.09 0.08 0.46 -0.75 4.18 4.06 1bhaA2 ILE 11 HB 0.20 0.07 0.14 -0.04 1.89 2.26 1bhaA2 ILE 11 HG12 0.42 0.04 -0.07 -0.04 1.49 1.84 1bhaA2 ILE 11 HG13 0.20 0.07 -0.07 -0.04 1.21 1.37 1bhaA2 ILE 11 HG23 0.13 -0.00 -0.06 -0.04 0.93 0.95 1bhaA2 ILE 11 HD13 0.32 0.01 -0.04 -0.04 0.88 1.12 1bhaA2 TRP 12 H 0.33 0.46 -0.21 -0.55 7.97 8.00 1bhaA2 TRP 12 HA 0.01 0.05 0.48 -0.75 4.62 4.41 1bhaA2 TRP 12 HB2 0.02 0.02 0.11 -0.04 3.23 3.35 1bhaA2 TRP 12 HB3 0.03 0.07 0.20 -0.04 3.23 3.48 1bhaA2 TRP 12 HD1 -0.00 0.01 0.03 -0.04 7.22 7.21 1bhaA2 TRP 12 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.14 1bhaA2 TRP 12 HE3 0.03 0.16 -0.05 -0.04 7.59 7.69 1bhaA2 TRP 12 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.38 1bhaA2 TRP 12 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.10 1bhaA2 TRP 12 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 1bhaA2 LEU 13 H 0.21 0.43 -0.27 -0.55 8.37 8.18 1bhaA2 LEU 13 HA -0.11 0.02 0.49 -0.75 4.35 3.99 1bhaA2 LEU 13 HB2 0.19 0.10 0.17 -0.04 1.64 2.06 1bhaA2 LEU 13 HB3 -0.29 0.10 0.20 -0.04 1.64 1.62 1bhaA2 LEU 13 HG -0.46 -0.05 0.04 -0.04 1.64 1.13 1bhaA2 LEU 13 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1bhaA2 LEU 13 HD23 -0.30 -0.02 0.02 -0.04 0.89 0.55 1bhaA2 ALA 14 H -0.34 0.60 -0.17 -0.55 8.40 7.94 1bhaA2 ALA 14 HA -0.34 0.01 0.44 -0.75 4.34 3.69 1bhaA2 ALA 14 HB3 -0.65 0.04 0.10 -0.04 1.41 0.86 1bhaA2 LEU 15 H -0.08 0.52 -0.29 -0.55 8.37 7.98 1bhaA2 LEU 15 HA -0.09 0.01 0.45 -0.75 4.35 3.97 1bhaA2 LEU 15 HB2 -0.04 0.06 0.14 -0.04 1.64 1.75 1bhaA2 LEU 15 HB3 -0.17 0.09 0.19 -0.04 1.64 1.71 1bhaA2 LEU 15 HG -0.17 -0.03 -0.16 -0.04 1.64 1.24 1bhaA2 LEU 15 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1bhaA2 LEU 15 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1bhaA2 GLY 16 H -0.56 0.54 -0.23 -0.55 8.43 7.64 1bhaA2 GLY 16 HA2 -0.59 0.01 0.45 -0.51 4.01 3.36 1bhaA2 GLY 16 HA3 -0.98 0.09 0.35 -0.51 4.01 2.96 1bhaA2 THR 17 H -4.32 0.62 -0.11 -0.55 8.28 3.93 1bhaA2 THR 17 HA -0.81 0.00 0.51 -0.75 4.39 3.33 1bhaA2 THR 17 HB 2.01 0.11 0.10 -0.04 4.32 6.50 1bhaA2 THR 17 HG23 -0.10 -0.03 0.00 -0.04 1.22 1.05 1bhaA2 ALA 18 H -0.14 0.54 -0.24 -0.55 8.40 8.02 1bhaA2 ALA 18 HA 0.31 0.02 0.50 -0.75 4.34 4.41 1bhaA2 ALA 18 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1bhaA2 LEU 19 H -0.23 0.54 -0.17 -0.55 8.37 7.96 1bhaA2 LEU 19 HA -0.11 0.02 0.48 -0.75 4.35 3.99 1bhaA2 LEU 19 HB2 -0.17 0.08 0.15 -0.04 1.64 1.65 1bhaA2 LEU 19 HB3 -0.24 0.09 0.20 -0.04 1.64 1.66 1bhaA2 LEU 19 HG -0.11 -0.07 0.07 -0.04 1.64 1.50 1bhaA2 LEU 19 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.80 1bhaA2 LEU 19 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 1bhaA2 MET 20 H -0.19 0.62 -0.09 -0.55 8.47 8.26 1bhaA2 MET 20 HA -0.10 0.01 0.46 -0.75 4.52 4.13 1bhaA2 MET 20 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 1bhaA2 MET 20 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1bhaA2 MET 20 HG2 -0.11 -0.06 0.02 -0.04 2.63 2.44 1bhaA2 MET 20 HG3 -0.21 0.08 0.08 -0.04 2.56 2.47 1bhaA2 MET 20 HE3 -0.03 -0.03 -0.06 -0.04 2.10 1.95 1bhaA2 GLY 21 H 0.07 0.58 -0.19 -0.55 8.43 8.34 1bhaA2 GLY 21 HA2 -0.85 0.02 0.44 -0.51 4.01 3.11 1bhaA2 GLY 21 HA3 -1.79 0.10 0.34 -0.51 4.01 2.15 1bhaA2 LEU 22 H -0.18 0.58 -0.20 -0.55 8.37 8.02 1bhaA2 LEU 22 HA -0.12 0.00 0.50 -0.75 4.35 3.98 1bhaA2 LEU 22 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 1bhaA2 LEU 22 HB3 -0.10 0.11 0.20 -0.04 1.64 1.81 1bhaA2 LEU 22 HG -0.07 -0.03 -0.15 -0.04 1.64 1.35 1bhaA2 LEU 22 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1bhaA2 LEU 22 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 1bhaA2 GLY 23 H -0.10 0.54 -0.17 -0.55 8.43 8.16 1bhaA2 GLY 23 HA2 0.03 0.01 0.44 -0.51 4.01 3.98 1bhaA2 GLY 23 HA3 -0.03 0.08 0.34 -0.51 4.01 3.88 1bhaA2 THR 24 H -0.10 0.59 -0.16 -0.55 8.28 8.06 1bhaA2 THR 24 HA -0.02 0.06 0.51 -0.75 4.39 4.18 1bhaA2 THR 24 HB -0.14 0.11 0.01 -0.04 4.32 4.25 1bhaA2 THR 24 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1bhaA2 LEU 25 H -0.09 0.56 -0.17 -0.55 8.37 8.13 1bhaA2 LEU 25 HA -0.02 0.02 0.48 -0.75 4.35 4.07 1bhaA2 LEU 25 HB2 -0.12 0.07 0.15 -0.04 1.64 1.71 1bhaA2 LEU 25 HB3 -0.05 0.08 0.21 -0.04 1.64 1.84 1bhaA2 LEU 25 HG -0.02 -0.07 0.08 -0.04 1.64 1.58 1bhaA2 LEU 25 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1bhaA2 LEU 25 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 1bhaA2 TYR 26 H 0.14 0.67 -0.11 -0.55 8.29 8.44 1bhaA2 TYR 26 HA -0.01 -0.02 0.47 -0.75 4.56 4.25 1bhaA2 TYR 26 HB2 -0.02 0.03 0.15 -0.04 3.06 3.18 1bhaA2 TYR 26 HB3 0.01 0.17 0.22 -0.04 2.98 3.33 1bhaA2 TYR 26 HD2 0.02 0.04 0.00 -0.04 7.15 7.17 1bhaA2 TYR 26 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 1bhaA2 PHE 27 H 0.21 0.50 -0.24 -0.55 8.34 8.26 1bhaA2 PHE 27 HA -0.21 -0.00 0.47 -0.75 4.62 4.12 1bhaA2 PHE 27 HB2 -0.04 0.07 0.20 -0.04 3.15 3.33 1bhaA2 PHE 27 HB3 -0.10 0.18 0.27 -0.04 3.06 3.37 1bhaA2 PHE 27 HD2 -0.16 0.03 0.02 -0.04 7.28 7.14 1bhaA2 PHE 27 HE2 -0.36 -0.04 0.03 -0.04 7.38 6.97 1bhaA2 PHE 27 HZ -0.73 0.09 -0.02 -0.04 7.32 6.62 1bhaA2 LEU 28 H 0.05 0.47 -0.23 -0.55 8.37 8.11 1bhaA2 LEU 28 HA -0.10 0.04 0.57 -0.75 4.35 4.11 1bhaA2 LEU 28 HB2 -0.00 0.11 0.22 -0.04 1.64 1.93 1bhaA2 LEU 28 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1bhaA2 LEU 28 HG 0.14 0.11 0.10 -0.04 1.64 1.95 1bhaA2 LEU 28 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1bhaA2 LEU 28 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1bhaA2 VAL 29 H -0.07 0.61 -0.02 -0.55 8.24 8.21 1bhaA2 VAL 29 HA -0.06 0.03 0.41 -0.75 4.13 3.77 1bhaA2 VAL 29 HB -0.08 0.10 0.23 -0.04 2.12 2.33 1bhaA2 VAL 29 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 1bhaA2 VAL 29 HG23 -0.01 0.04 0.04 -0.04 0.95 0.98 1bhaA2 LYS 30 H -0.30 0.67 -0.13 -0.55 8.42 8.11 1bhaA2 LYS 30 HA -0.17 -0.13 0.54 -0.75 4.32 3.80 1bhaA2 LYS 30 HB2 -0.45 0.10 0.13 -0.04 1.87 1.62 1bhaA2 LYS 30 HB3 -0.25 -0.03 0.05 -0.04 1.79 1.52 1bhaA2 LYS 30 HG2 -0.62 0.01 0.09 -0.04 1.46 0.91 1bhaA2 LYS 30 HG3 -1.26 -0.01 0.02 -0.04 1.46 0.17 1bhaA2 LYS 30 HD2 -0.15 -0.09 0.03 -0.04 1.69 1.44 1bhaA2 LYS 30 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1bhaA2 LYS 30 HE2 -0.11 0.01 0.03 -0.04 2.99 2.88 1bhaA2 LYS 30 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1bhaA2 GLY 31 H -0.22 0.33 -0.41 -0.55 8.43 7.58 1bhaA2 GLY 31 HA2 0.22 -0.03 0.40 -0.51 4.01 4.10 1bhaA2 GLY 31 HA3 0.11 0.05 0.36 -0.51 4.01 4.03 1bhaA2 MET 32 H -0.06 0.52 -0.17 -0.55 8.47 8.21 1bhaA2 MET 32 HA -0.04 0.03 0.54 -0.75 4.52 4.30 1bhaA2 MET 32 HB2 -0.04 0.04 0.06 -0.04 2.15 2.17 1bhaA2 MET 32 HB3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1bhaA2 MET 32 HG2 -0.01 -0.05 0.00 -0.04 2.63 2.53 1bhaA2 MET 32 HG3 -0.01 0.11 0.05 -0.04 2.56 2.66 1bhaA2 MET 32 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1bhaA2 GLY 33 H -0.08 0.26 -0.30 -0.55 8.43 7.77 1bhaA2 GLY 33 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1bhaA2 GLY 33 HA3 -0.06 0.15 0.86 -0.51 4.01 4.46 1bhaA2 VAL 34 H -0.07 0.14 0.07 -0.55 8.24 7.83 1bhaA2 VAL 34 HA -0.04 -0.01 0.12 -0.75 4.13 3.45 1bhaA2 VAL 34 HB -0.03 -0.02 -0.02 -0.04 2.12 2.01 1bhaA2 VAL 34 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.61 1bhaA2 VAL 34 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1bhaA2 PRO 37 HA 0.02 0.06 0.25 -0.51 4.44 4.26 1bhaA2 PRO 37 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 1bhaA2 PRO 37 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1bhaA2 PRO 37 HG2 0.01 -0.14 0.13 -0.04 2.03 1.98 1bhaA2 PRO 37 HG3 0.00 0.12 0.07 -0.04 2.03 2.19 1bhaA2 PRO 37 HD2 0.03 -0.31 0.15 -0.04 3.68 3.50 1bhaA2 PRO 37 HD3 0.01 0.14 0.08 -0.04 3.65 3.84 1bhaA2 ASP 38 H 0.04 -0.11 0.17 -0.55 8.40 7.95 1bhaA2 ASP 38 HA 0.06 0.13 0.45 -0.75 4.63 4.52 1bhaA2 ASP 38 HB2 0.02 0.29 0.10 -0.04 2.71 3.08 1bhaA2 ASP 38 HB3 0.01 -0.07 -0.09 -0.04 2.70 2.51 1bhaA2 ALA 39 H 0.03 0.19 0.20 -0.55 8.40 8.27 1bhaA2 ALA 39 HA 0.09 0.16 0.51 -0.75 4.34 4.35 1bhaA2 ALA 39 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 1bhaA2 LYS 40 H 0.07 -0.02 -0.01 -0.55 8.42 7.91 1bhaA2 LYS 40 HA 0.11 0.18 0.51 -0.75 4.32 4.36 1bhaA2 LYS 40 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1bhaA2 LYS 40 HB3 0.06 0.10 0.03 -0.04 1.79 1.94 1bhaA2 LYS 40 HG2 -0.03 0.09 0.06 -0.04 1.46 1.54 1bhaA2 LYS 40 HG3 0.01 -0.11 0.08 -0.04 1.46 1.39 1bhaA2 LYS 40 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1bhaA2 LYS 40 HD3 -0.01 0.06 0.06 -0.04 1.68 1.75 1bhaA2 LYS 40 HE2 -0.02 -0.06 0.04 -0.04 2.99 2.92 1bhaA2 LYS 40 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 1bhaA2 LYS 41 H 0.11 -0.03 -0.30 -0.55 8.42 7.64 1bhaA2 LYS 41 HA 0.09 0.10 0.40 -0.75 4.32 4.15 1bhaA2 LYS 41 HB2 0.10 0.03 0.07 -0.04 1.87 2.02 1bhaA2 LYS 41 HB3 0.08 0.05 -0.02 -0.04 1.79 1.86 1bhaA2 LYS 41 HG2 0.05 0.03 -0.03 -0.04 1.46 1.48 1bhaA2 LYS 41 HG3 0.06 -0.08 -0.07 -0.04 1.46 1.32 1bhaA2 LYS 41 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1bhaA2 LYS 41 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 1bhaA2 LYS 41 HE2 0.03 0.05 -0.07 -0.04 2.99 2.96 1bhaA2 LYS 41 HE3 0.05 -0.12 -0.38 -0.04 2.99 2.49 1bhaA2 PHE 42 H 0.27 0.57 -0.17 -0.55 8.34 8.46 1bhaA2 PHE 42 HA 0.05 0.03 0.43 -0.75 4.62 4.37 1bhaA2 PHE 42 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 1bhaA2 PHE 42 HB3 0.09 0.08 0.22 -0.04 3.06 3.41 1bhaA2 PHE 42 HD2 0.08 0.03 -0.04 -0.04 7.28 7.31 1bhaA2 PHE 42 HE2 0.06 0.01 -0.02 -0.04 7.38 7.39 1bhaA2 PHE 42 HZ 0.04 0.01 -0.02 -0.04 7.32 7.31 1bhaA2 TYR 43 H 0.39 0.51 -0.16 -0.55 8.29 8.48 1bhaA2 TYR 43 HA 0.11 0.02 0.43 -0.75 4.56 4.36 1bhaA2 TYR 43 HB2 0.15 0.04 0.17 -0.04 3.06 3.38 1bhaA2 TYR 43 HB3 0.08 0.09 0.23 -0.04 2.98 3.34 1bhaA2 TYR 43 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.08 1bhaA2 TYR 43 HE2 -0.29 -0.00 -0.01 -0.04 6.85 6.51 1bhaA2 ALA 44 H 0.18 0.51 -0.26 -0.55 8.40 8.29 1bhaA2 ALA 44 HA 0.05 0.05 0.42 -0.75 4.34 4.10 1bhaA2 ALA 44 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1bhaA2 ILE 45 H -0.04 0.54 -0.12 -0.55 8.25 8.08 1bhaA2 ILE 45 HA -0.09 0.01 0.45 -0.75 4.18 3.80 1bhaA2 ILE 45 HB -0.10 0.15 0.21 -0.04 1.89 2.11 1bhaA2 ILE 45 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 1bhaA2 ILE 45 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.13 1bhaA2 ILE 45 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.59 1bhaA2 ILE 45 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1bhaA2 THR 46 H -0.29 0.54 -0.21 -0.55 8.28 7.77 1bhaA2 THR 46 HA -0.45 -0.01 0.52 -0.75 4.39 3.70 1bhaA2 THR 46 HB -0.10 0.12 0.13 -0.04 4.32 4.44 1bhaA2 THR 46 HG23 -0.30 -0.02 0.07 -0.04 1.22 0.92 1bhaA2 THR 47 H -0.18 0.32 -0.54 -0.55 8.28 7.34 1bhaA2 THR 47 HA -1.78 0.08 0.74 -0.75 4.39 2.68 1bhaA2 THR 47 HB 0.18 0.08 0.15 -0.04 4.32 4.69 1bhaA2 THR 47 HG23 0.44 -0.04 -0.06 -0.04 1.22 1.51 1bhaA2 LEU 48 H -0.20 0.31 -0.17 -0.55 8.37 7.76 1bhaA2 LEU 48 HA -0.07 0.08 0.81 -0.75 4.35 4.42 1bhaA2 LEU 48 HB2 -0.07 0.14 0.15 -0.04 1.64 1.81 1bhaA2 LEU 48 HB3 -0.05 -0.08 0.10 -0.04 1.64 1.57 1bhaA2 LEU 48 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 1bhaA2 LEU 48 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1bhaA2 LEU 48 HD23 -0.00 0.08 -0.24 -0.04 0.89 0.69 1bhaA2 VAL 49 H -0.30 0.24 -0.27 -0.55 8.24 7.37 1bhaA2 VAL 49 HA -0.12 0.02 0.49 -0.75 4.13 3.77 1bhaA2 VAL 49 HB -0.34 0.17 0.18 -0.04 2.12 2.08 1bhaA2 VAL 49 HG13 -0.17 -0.02 -0.13 -0.04 0.97 0.62 1bhaA2 VAL 49 HG23 -0.17 0.03 0.03 -0.04 0.95 0.81 1bhaA2 PRO 50 HA -0.08 0.05 0.50 -0.51 4.44 4.40 1bhaA2 PRO 50 HB2 -0.10 0.07 0.03 -0.04 2.28 2.24 1bhaA2 PRO 50 HB3 -0.13 0.02 0.05 -0.04 2.02 1.92 1bhaA2 PRO 50 HG2 -0.21 0.10 0.04 -0.04 2.03 1.92 1bhaA2 PRO 50 HG3 -0.35 0.12 -0.00 -0.04 2.03 1.76 1bhaA2 PRO 50 HD2 -0.32 0.03 -0.64 -0.04 3.68 2.71 1bhaA2 PRO 50 HD3 -0.43 0.29 0.05 -0.04 3.65 3.52 1bhaA2 ALA 51 H -0.09 0.19 -0.59 -0.55 8.40 7.36 1bhaA2 ALA 51 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1bhaA2 ALA 51 HB3 -0.01 0.07 0.13 -0.04 1.41 1.55 1bhaA2 ILE 52 H -0.03 0.65 -0.11 -0.55 8.25 8.21 1bhaA2 ILE 52 HA 0.02 0.03 0.50 -0.75 4.18 3.98 1bhaA2 ILE 52 HB -0.03 0.15 0.19 -0.04 1.89 2.16 1bhaA2 ILE 52 HG12 -0.01 0.03 0.08 -0.04 1.49 1.54 1bhaA2 ILE 52 HG13 -0.02 0.00 0.04 -0.04 1.21 1.19 1bhaA2 ILE 52 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1bhaA2 ILE 52 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1bhaA2 ALA 53 H -0.01 0.43 -0.23 -0.55 8.40 8.05 1bhaA2 ALA 53 HA 0.01 0.02 0.42 -0.75 4.34 4.02 1bhaA2 ALA 53 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 1bhaA2 PHE 54 H 0.16 0.49 -0.40 -0.55 8.34 8.04 1bhaA2 PHE 54 HA 0.01 0.02 0.49 -0.75 4.62 4.39 1bhaA2 PHE 54 HB2 -0.04 0.16 -0.01 -0.04 3.15 3.21 1bhaA2 PHE 54 HB3 -0.01 0.16 0.14 -0.04 3.06 3.31 1bhaA2 PHE 54 HD2 -0.02 0.17 0.14 -0.04 7.28 7.53 1bhaA2 PHE 54 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 1bhaA2 PHE 54 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1bhaA2 THR 55 H 0.11 0.47 -0.21 -0.55 8.28 8.11 1bhaA2 THR 55 HA -0.09 0.03 0.46 -0.75 4.39 4.04 1bhaA2 THR 55 HB 0.02 0.08 0.15 -0.04 4.32 4.54 1bhaA2 THR 55 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1bhaA2 MET 56 H 0.01 0.64 -0.19 -0.55 8.47 8.38 1bhaA2 MET 56 HA -0.01 -0.01 0.46 -0.75 4.52 4.20 1bhaA2 MET 56 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 1bhaA2 MET 56 HB3 0.01 -0.06 -0.02 -0.04 2.03 1.92 1bhaA2 MET 56 HG2 0.00 -0.08 0.01 -0.04 2.63 2.53 1bhaA2 MET 56 HG3 0.01 0.11 0.04 -0.04 2.56 2.68 1bhaA2 MET 56 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 1bhaA2 TYR 57 H 0.06 0.57 -0.19 -0.55 8.29 8.18 1bhaA2 TYR 57 HA -0.13 0.01 0.44 -0.75 4.56 4.13 1bhaA2 TYR 57 HB2 -0.14 0.08 0.14 -0.04 3.06 3.10 1bhaA2 TYR 57 HB3 -0.24 0.22 0.26 -0.04 2.98 3.18 1bhaA2 TYR 57 HD2 -0.30 0.05 0.09 -0.04 7.15 6.95 1bhaA2 TYR 57 HE2 -0.33 -0.48 0.45 -0.04 6.85 6.45 1bhaA2 LEU 58 H -0.19 0.45 -0.33 -0.55 8.37 7.75 1bhaA2 LEU 58 HA -0.41 0.03 0.64 -0.75 4.35 3.85 1bhaA2 LEU 58 HB2 -0.22 0.13 0.12 -0.04 1.64 1.63 1bhaA2 LEU 58 HB3 -0.15 -0.03 0.05 -0.04 1.64 1.47 1bhaA2 LEU 58 HG -0.50 0.03 0.01 -0.04 1.64 1.13 1bhaA2 LEU 58 HD13 -0.88 0.00 -0.05 -0.04 0.93 -0.04 1bhaA2 LEU 58 HD23 -0.31 -0.01 -0.01 -0.04 0.89 0.51 1bhaA2 SER 59 H -0.08 0.44 -0.20 -0.55 8.46 8.08 1bhaA2 SER 59 HA 0.06 0.04 0.42 -0.75 4.49 4.26 1bhaA2 SER 59 HB2 0.01 0.18 0.08 -0.04 3.95 4.18 1bhaA2 SER 59 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 1bhaA2 MET 60 H -0.13 0.16 -0.75 -0.55 8.47 7.20 1bhaA2 MET 60 HA -0.04 0.05 0.87 -0.75 4.52 4.65 1bhaA2 MET 60 HB2 -0.03 0.06 0.01 -0.04 2.15 2.15 1bhaA2 MET 60 HB3 -0.08 0.06 0.10 -0.04 2.03 2.06 1bhaA2 MET 60 HG2 0.00 0.05 -0.15 -0.04 2.63 2.49 1bhaA2 MET 60 HG3 0.00 -0.04 -0.00 -0.04 2.56 2.47 1bhaA2 MET 60 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 1bhaA2 LEU 61 H -0.33 0.59 0.11 -0.55 8.37 8.20 1bhaA2 LEU 61 HA -0.21 0.02 0.42 -0.75 4.35 3.83 1bhaA2 LEU 61 HB2 -0.95 0.01 0.10 -0.04 1.64 0.75 1bhaA2 LEU 61 HB3 -0.70 -0.06 0.23 -0.04 1.64 1.08 1bhaA2 LEU 61 HG -0.87 0.05 -0.25 -0.04 1.64 0.53 1bhaA2 LEU 61 HD13 -1.37 -0.03 0.13 -0.04 0.93 -0.38 1bhaA2 LEU 61 HD23 -1.26 -0.02 -0.05 -0.04 0.89 -0.48 1bhaA2 LEU 62 H -0.15 0.21 0.01 -0.55 8.37 7.89 1bhaA2 LEU 62 HA 0.17 0.07 0.50 -0.75 4.35 4.34 1bhaA2 LEU 62 HB2 0.02 0.12 0.03 -0.04 1.64 1.77 1bhaA2 LEU 62 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.52 1bhaA2 LEU 62 HG 0.05 -0.10 -0.01 -0.04 1.64 1.54 1bhaA2 LEU 62 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 1bhaA2 LEU 62 HD23 0.36 0.01 -0.01 -0.04 0.89 1.20 1bhaA2 GLY 63 H -0.15 -0.05 -0.74 -0.55 8.43 6.95 1bhaA2 GLY 63 HA2 -0.11 -0.00 0.21 -0.51 4.01 3.60 1bhaA2 GLY 63 HA3 -0.18 0.20 0.40 -0.51 4.01 3.92 1bhaA2 TYR 64 H 0.01 0.23 0.24 -0.55 8.29 8.21 1bhaA2 TYR 64 HA -0.01 0.22 0.64 -0.75 4.56 4.65 1bhaA2 TYR 64 HB2 -0.03 -0.05 -0.05 -0.04 3.06 2.88 1bhaA2 TYR 64 HB3 -0.02 0.00 0.16 -0.04 2.98 3.08 1bhaA2 TYR 64 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 1bhaA2 TYR 64 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 1bhaA2 GLY 65 H 0.03 -0.07 0.19 -0.55 8.43 8.04 1bhaA2 GLY 65 HA2 0.04 0.15 0.50 -0.51 4.01 4.19 1bhaA2 GLY 65 HA3 0.04 0.13 0.42 -0.51 4.01 4.09 1bhaA2 LEU 66 H 0.01 0.41 0.26 -0.55 8.37 8.50 1bhaA2 LEU 66 HA 0.01 0.08 0.54 -0.75 4.35 4.22 1bhaA2 LEU 66 HB2 -0.01 0.13 0.01 -0.04 1.64 1.73 1bhaA2 LEU 66 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 1bhaA2 LEU 66 HG 0.01 -0.07 -0.04 -0.04 1.64 1.50 1bhaA2 LEU 66 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1bhaA2 LEU 66 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1bhaA2 THR 67 H -0.01 -0.15 -0.07 -0.55 8.28 7.50 1bhaA2 THR 67 HA -0.01 0.17 0.60 -0.75 4.39 4.40 1bhaA2 THR 67 HB -0.05 -0.01 0.09 -0.04 4.32 4.31 1bhaA2 THR 67 HG23 -0.05 0.00 -0.30 -0.04 1.22 0.83 1bhaA2 MET 68 H 0.01 -0.08 -0.46 -0.55 8.47 7.39 1bhaA2 MET 68 HA 0.01 0.13 0.48 -0.75 4.52 4.39 1bhaA2 MET 68 HB2 0.02 0.12 0.06 -0.04 2.15 2.31 1bhaA2 MET 68 HB3 0.02 -0.00 -0.02 -0.04 2.03 1.98 1bhaA2 MET 68 HG2 0.03 -0.22 -0.21 -0.04 2.63 2.19 1bhaA2 MET 68 HG3 0.05 0.06 -0.16 -0.04 2.56 2.47 1bhaA2 MET 68 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 1bhaA2 VAL 69 H 0.01 0.25 -0.12 -0.55 8.24 7.83 1bhaA2 VAL 69 HA 0.01 0.20 0.73 -0.75 4.13 4.31 1bhaA2 VAL 69 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1bhaA2 VAL 69 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 1bhaA2 VAL 69 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1bhaA2 PRO 70 HA 0.00 0.20 0.30 -0.51 4.44 4.43 1bhaA2 PRO 70 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 1bhaA2 PRO 70 HB3 0.00 0.04 0.03 -0.04 2.02 2.06 1bhaA2 PRO 70 HG2 0.00 -0.00 0.06 -0.04 2.03 2.06 1bhaA2 PRO 70 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1bhaA2 PRO 70 HD2 0.01 0.06 0.14 -0.04 3.68 3.84 1bhaA2 PRO 70 HD3 0.01 0.19 0.20 -0.04 3.65 4.00