============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -15.733 9.004 2.027 -99.200 -91.000 TYR 12 0.840 -20.156 -4.167 0.601 -99.200 -91.000 TYR 14 0.840 -19.716 2.907 -8.934 -99.200 -91.000 TYR 27 0.840 -6.551 -10.422 7.188 -99.200 -91.000 PHE 30 1.000 0.236 -2.567 13.909 -99.200 -91.000 TRP 36 1.040 -12.068 4.651 10.174 -99.200 -91.000 TRP6 36 1.020 -11.636 5.776 12.202 -99.200 -91.000 PHE 39 1.000 -9.295 10.525 3.124 -99.200 -91.000 TYR 48 0.840 -2.777 7.214 -4.979 -99.200 -91.000 TRP 57 1.040 1.169 4.017 -0.374 -99.200 -91.000 TRP6 57 1.020 -0.986 3.938 0.680 -99.200 -91.000 HIS 59 0.900 8.174 8.259 5.006 -99.200 -91.000 TYR 61 0.840 5.757 -0.681 8.905 -99.200 -91.000 HIS 80 0.900 -4.828 -4.019 -0.519 -99.200 -91.000 TYR 81 0.840 -5.623 6.350 -0.842 -99.200 -91.000 TYR 88 0.840 -17.468 6.630 -3.710 -99.200 -91.000 PHE 91 1.000 -16.930 12.005 -1.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oehA4 ARG 1 HA -0.36 -0.03 0.22 -0.75 4.34 3.42 2oehA4 ARG 1 HB2 -0.36 0.07 0.05 -0.04 1.90 1.62 2oehA4 ARG 1 HB3 -0.28 -0.02 0.08 -0.04 1.80 1.54 2oehA4 ARG 1 HG2 -1.65 -0.09 -0.04 -0.04 1.67 -0.15 2oehA4 ARG 1 HG3 -1.14 0.07 -0.02 -0.04 1.67 0.54 2oehA4 ARG 1 HD2 -0.33 0.05 -0.05 -0.04 3.22 2.86 2oehA4 ARG 1 HD3 -0.41 -0.04 -0.35 -0.04 3.22 2.38 2oehA4 ALA 2 H -0.14 0.27 0.12 -0.55 8.40 8.11 2oehA4 ALA 2 HA -0.19 0.07 0.30 -0.75 4.34 3.76 2oehA4 ALA 2 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 2oehA4 ASP 3 H -0.03 0.18 -0.10 -0.55 8.40 7.90 2oehA4 ASP 3 HA 0.03 0.10 0.46 -0.75 4.63 4.47 2oehA4 ASP 3 HB2 0.06 0.03 0.08 -0.04 2.71 2.85 2oehA4 ASP 3 HB3 0.12 0.04 0.04 -0.04 2.70 2.86 2oehA4 GLU 4 H -0.09 0.17 -0.29 -0.55 8.60 7.84 2oehA4 GLU 4 HA -1.37 0.10 0.44 -0.75 4.29 2.71 2oehA4 GLU 4 HB2 -0.12 0.11 0.14 -0.04 2.09 2.18 2oehA4 GLU 4 HB3 -0.28 -0.05 0.04 -0.04 1.99 1.65 2oehA4 GLU 4 HG2 0.20 0.01 0.04 -0.04 2.34 2.55 2oehA4 GLU 4 HG3 0.05 0.00 -0.02 -0.04 2.34 2.33 2oehA4 GLN 5 H -0.26 0.54 -0.07 -0.55 8.47 8.14 2oehA4 GLN 5 HA -0.15 -0.01 0.40 -0.75 4.36 3.84 2oehA4 GLN 5 HB2 -0.20 0.11 0.16 -0.04 2.15 2.17 2oehA4 GLN 5 HB3 -0.13 0.01 0.04 -0.04 2.02 1.90 2oehA4 GLN 5 HG2 -0.22 -0.12 0.02 -0.04 2.40 2.04 2oehA4 GLN 5 HG3 -0.51 0.12 0.02 -0.04 2.39 1.98 2oehA4 GLN 5 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 2oehA4 GLN 5 HE22 -0.07 0.04 -0.00 -0.04 7.69 7.61 2oehA4 ALA 6 H -0.08 0.61 -0.07 -0.55 8.40 8.31 2oehA4 ALA 6 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2oehA4 ALA 6 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 2oehA4 PHE 7 H 0.09 0.62 -0.11 -0.55 8.34 8.40 2oehA4 PHE 7 HA 0.12 0.03 0.51 -0.75 4.62 4.54 2oehA4 PHE 7 HB2 0.21 -0.02 0.14 -0.04 3.15 3.44 2oehA4 PHE 7 HB3 0.05 0.04 0.13 -0.04 3.06 3.24 2oehA4 PHE 7 HD2 0.28 0.01 -0.20 -0.04 7.28 7.34 2oehA4 PHE 7 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.22 2oehA4 PHE 7 HZ -0.52 -0.03 -0.06 -0.04 7.32 6.67 2oehA4 LEU 8 H -0.09 0.46 -0.28 -0.55 8.37 7.91 2oehA4 LEU 8 HA 0.07 0.13 0.87 -0.75 4.35 4.66 2oehA4 LEU 8 HB2 -0.16 0.18 0.12 -0.04 1.64 1.74 2oehA4 LEU 8 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 2oehA4 LEU 8 HG -0.04 -0.15 0.02 -0.04 1.64 1.43 2oehA4 LEU 8 HD13 -0.01 0.02 0.11 -0.04 0.93 1.02 2oehA4 LEU 8 HD23 0.01 0.05 0.00 -0.04 0.89 0.91 2oehA4 VAL 9 H 0.04 0.55 -0.01 -0.55 8.24 8.27 2oehA4 VAL 9 HA 0.15 0.04 0.76 -0.75 4.13 4.33 2oehA4 VAL 9 HB 0.05 0.14 0.24 -0.04 2.12 2.51 2oehA4 VAL 9 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 2oehA4 VAL 9 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2oehA4 ALA 10 H 0.13 0.53 0.01 -0.55 8.40 8.52 2oehA4 ALA 10 HA 0.11 0.04 0.50 -0.75 4.34 4.23 2oehA4 ALA 10 HB3 0.21 0.04 0.12 -0.04 1.41 1.74 2oehA4 LEU 11 H 0.07 0.46 -0.17 -0.55 8.37 8.18 2oehA4 LEU 11 HA -0.32 0.04 0.51 -0.75 4.35 3.82 2oehA4 LEU 11 HB2 -0.97 0.04 0.14 -0.04 1.64 0.80 2oehA4 LEU 11 HB3 -0.15 0.02 0.18 -0.04 1.64 1.65 2oehA4 LEU 11 HG -0.11 -0.02 -0.20 -0.04 1.64 1.26 2oehA4 LEU 11 HD13 -0.33 -0.00 -0.02 -0.04 0.93 0.54 2oehA4 LEU 11 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.69 2oehA4 TYR 12 H 0.12 0.48 -0.34 -0.55 8.29 7.99 2oehA4 TYR 12 HA -0.03 -0.05 0.40 -0.75 4.56 4.13 2oehA4 TYR 12 HB2 -0.02 0.01 0.22 -0.04 3.06 3.23 2oehA4 TYR 12 HB3 -0.01 0.11 0.29 -0.04 2.98 3.33 2oehA4 TYR 12 HD2 -0.02 -0.08 0.11 -0.04 7.15 7.13 2oehA4 TYR 12 HE2 -0.02 -0.06 0.03 -0.04 6.85 6.76 2oehA4 LYS 13 H -0.01 0.56 -0.17 -0.55 8.42 8.24 2oehA4 LYS 13 HA -0.35 -0.01 0.51 -0.75 4.32 3.71 2oehA4 LYS 13 HB2 -0.05 -0.00 0.14 -0.04 1.87 1.91 2oehA4 LYS 13 HB3 0.02 0.11 0.19 -0.04 1.79 2.07 2oehA4 LYS 13 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.28 2oehA4 LYS 13 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.33 2oehA4 LYS 13 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2oehA4 LYS 13 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2oehA4 LYS 13 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2oehA4 LYS 13 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2oehA4 TYR 14 H 0.11 0.58 0.00 -0.55 8.29 8.43 2oehA4 TYR 14 HA -0.03 -0.00 0.33 -0.75 4.56 4.10 2oehA4 TYR 14 HB2 0.05 0.00 0.12 -0.04 3.06 3.19 2oehA4 TYR 14 HB3 -0.06 0.05 0.13 -0.04 2.98 3.07 2oehA4 TYR 14 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 2oehA4 TYR 14 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2oehA4 MET 15 H 0.00 0.80 -0.14 -0.55 8.47 8.59 2oehA4 MET 15 HA -0.08 0.08 0.41 -0.75 4.52 4.17 2oehA4 MET 15 HB2 -0.00 0.12 0.06 -0.04 2.15 2.28 2oehA4 MET 15 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2oehA4 MET 15 HG2 0.01 0.09 0.09 -0.04 2.63 2.78 2oehA4 MET 15 HG3 0.03 -0.05 -0.06 -0.04 2.56 2.44 2oehA4 MET 15 HE3 0.02 0.07 -0.05 -0.04 2.10 2.10 2oehA4 LYS 16 H -0.18 0.61 -0.10 -0.55 8.42 8.19 2oehA4 LYS 16 HA -0.10 -0.04 0.51 -0.75 4.32 3.94 2oehA4 LYS 16 HB2 -0.40 -0.05 0.19 -0.04 1.87 1.57 2oehA4 LYS 16 HB3 -0.32 0.14 0.22 -0.04 1.79 1.79 2oehA4 LYS 16 HG2 -0.14 0.03 -0.05 -0.04 1.46 1.25 2oehA4 LYS 16 HG3 -0.09 -0.04 0.11 -0.04 1.46 1.39 2oehA4 LYS 16 HD2 -0.11 -0.09 0.04 -0.04 1.69 1.50 2oehA4 LYS 16 HD3 -0.29 0.02 0.02 -0.04 1.68 1.38 2oehA4 LYS 16 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.91 2oehA4 LYS 16 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2oehA4 GLU 17 H -0.17 0.59 -0.16 -0.55 8.60 8.31 2oehA4 GLU 17 HA -0.12 0.01 0.50 -0.75 4.29 3.92 2oehA4 GLU 17 HB2 -0.13 0.00 0.10 -0.04 2.09 2.02 2oehA4 GLU 17 HB3 -0.27 0.14 0.09 -0.04 1.99 1.92 2oehA4 GLU 17 HG2 -0.14 0.00 0.13 -0.04 2.34 2.30 2oehA4 GLU 17 HG3 -0.09 -0.04 0.10 -0.04 2.34 2.26 2oehA4 ARG 18 H -0.16 0.20 -0.92 -0.55 8.46 7.03 2oehA4 ARG 18 HA -0.13 0.15 0.81 -0.75 4.34 4.41 2oehA4 ARG 18 HB2 -0.19 0.05 0.10 -0.04 1.90 1.81 2oehA4 ARG 18 HB3 -0.09 -0.05 0.18 -0.04 1.80 1.81 2oehA4 ARG 18 HG2 -0.15 -0.07 0.00 -0.04 1.67 1.41 2oehA4 ARG 18 HG3 -0.17 -0.01 0.07 -0.04 1.67 1.53 2oehA4 ARG 18 HD2 -0.52 0.02 -0.58 -0.04 3.22 2.10 2oehA4 ARG 18 HD3 -1.28 -0.01 -0.13 -0.04 3.22 1.76 2oehA4 LYS 19 H -0.08 0.33 -0.16 -0.55 8.42 7.95 2oehA4 LYS 19 HA -0.04 0.01 0.34 -0.75 4.32 3.87 2oehA4 LYS 19 HB2 -0.03 0.14 -0.01 -0.04 1.87 1.93 2oehA4 LYS 19 HB3 -0.02 -0.06 0.19 -0.04 1.79 1.85 2oehA4 LYS 19 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 2oehA4 LYS 19 HG3 -0.05 -0.00 -0.27 -0.04 1.46 1.10 2oehA4 LYS 19 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 2oehA4 LYS 19 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.58 2oehA4 LYS 19 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2oehA4 LYS 19 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.90 2oehA4 THR 20 H -0.05 0.44 -0.32 -0.55 8.28 7.81 2oehA4 THR 20 HA -0.00 0.15 0.82 -0.75 4.39 4.60 2oehA4 THR 20 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2oehA4 THR 20 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.17 2oehA4 PRO 21 HA 0.06 0.09 0.33 -0.51 4.44 4.40 2oehA4 PRO 21 HB2 0.17 -0.22 0.01 -0.04 2.28 2.20 2oehA4 PRO 21 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 2oehA4 PRO 21 HG2 0.03 -0.06 -0.11 -0.04 2.03 1.85 2oehA4 PRO 21 HG3 0.01 0.09 -0.01 -0.04 2.03 2.08 2oehA4 PRO 21 HD2 -0.00 0.23 -0.12 -0.04 3.68 3.74 2oehA4 PRO 21 HD3 -0.02 0.11 -0.10 -0.04 3.65 3.60 2oehA4 ILE 22 H 0.30 0.17 0.16 -0.55 8.25 8.33 2oehA4 ILE 22 HA 0.00 0.16 0.46 -0.75 4.18 4.05 2oehA4 ILE 22 HB -0.09 -0.04 0.13 -0.04 1.89 1.86 2oehA4 ILE 22 HG12 0.01 0.06 0.05 -0.04 1.49 1.57 2oehA4 ILE 22 HG13 0.14 0.00 0.10 -0.04 1.21 1.42 2oehA4 ILE 22 HG23 -0.10 0.02 0.01 -0.04 0.93 0.82 2oehA4 ILE 22 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.88 2oehA4 GLU 23 H 0.11 0.02 -0.32 -0.55 8.60 7.87 2oehA4 GLU 23 HA -0.04 0.06 0.34 -0.75 4.29 3.91 2oehA4 GLU 23 HB2 0.06 0.02 -0.04 -0.04 2.09 2.09 2oehA4 GLU 23 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2oehA4 GLU 23 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 2oehA4 GLU 23 HG3 0.17 -0.08 0.02 -0.04 2.34 2.41 2oehA4 ARG 24 H -0.00 0.49 -0.63 -0.55 8.46 7.77 2oehA4 ARG 24 HA -0.03 0.14 0.75 -0.75 4.34 4.44 2oehA4 ARG 24 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2oehA4 ARG 24 HB3 -0.00 -0.06 -0.09 -0.04 1.80 1.61 2oehA4 ARG 24 HG2 0.00 0.25 -0.13 -0.04 1.67 1.75 2oehA4 ARG 24 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 2oehA4 ARG 24 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2oehA4 ARG 24 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 2oehA4 ILE 25 H -0.07 0.54 -0.30 -0.55 8.25 7.86 2oehA4 ILE 25 HA -0.16 0.13 0.80 -0.75 4.18 4.19 2oehA4 ILE 25 HB -0.09 -0.06 0.20 -0.04 1.89 1.90 2oehA4 ILE 25 HG12 -0.05 0.07 -0.21 -0.04 1.49 1.26 2oehA4 ILE 25 HG13 -0.03 0.04 -0.32 -0.04 1.21 0.86 2oehA4 ILE 25 HG23 -0.32 -0.01 0.01 -0.04 0.93 0.57 2oehA4 ILE 25 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 2oehA4 PRO 26 HA -0.27 0.07 0.46 -0.51 4.44 4.19 2oehA4 PRO 26 HB2 -0.73 -0.00 -0.07 -0.04 2.28 1.43 2oehA4 PRO 26 HB3 -0.27 0.04 0.02 -0.04 2.02 1.77 2oehA4 PRO 26 HG2 -0.06 -0.01 0.02 -0.04 2.03 1.93 2oehA4 PRO 26 HG3 -0.09 0.06 -0.03 -0.04 2.03 1.93 2oehA4 PRO 26 HD2 -0.10 0.13 0.07 -0.04 3.68 3.74 2oehA4 PRO 26 HD3 -0.09 0.14 -0.52 -0.04 3.65 3.14 2oehA4 TYR 27 H -0.08 0.15 -0.09 -0.55 8.29 7.73 2oehA4 TYR 27 HA -0.02 0.15 0.97 -0.75 4.56 4.91 2oehA4 TYR 27 HB2 0.00 -0.03 -0.09 -0.04 3.06 2.89 2oehA4 TYR 27 HB3 0.01 0.15 0.01 -0.04 2.98 3.11 2oehA4 TYR 27 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 2oehA4 TYR 27 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.71 2oehA4 LEU 28 H 0.22 0.41 0.09 -0.55 8.37 8.54 2oehA4 LEU 28 HA 0.15 0.08 0.68 -0.75 4.35 4.51 2oehA4 LEU 28 HB2 0.11 0.04 -0.21 -0.04 1.64 1.54 2oehA4 LEU 28 HB3 0.12 0.45 -0.28 -0.04 1.64 1.88 2oehA4 LEU 28 HG 0.17 -0.24 -0.09 -0.04 1.64 1.44 2oehA4 LEU 28 HD13 0.18 0.02 0.05 -0.04 0.93 1.14 2oehA4 LEU 28 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.85 2oehA4 GLY 29 H 0.16 0.07 0.04 -0.55 8.43 8.16 2oehA4 GLY 29 HA2 0.12 0.09 0.17 -0.51 4.01 3.88 2oehA4 GLY 29 HA3 0.18 -0.07 0.14 -0.51 4.01 3.75 2oehA4 PHE 30 H 0.26 -0.06 -0.19 -0.55 8.34 7.80 2oehA4 PHE 30 HA 0.05 0.20 0.74 -0.75 4.62 4.85 2oehA4 PHE 30 HB2 0.04 -0.04 -0.19 -0.04 3.15 2.92 2oehA4 PHE 30 HB3 0.02 -0.05 -0.06 -0.04 3.06 2.92 2oehA4 PHE 30 HD2 -0.01 -0.06 -0.16 -0.04 7.28 7.01 2oehA4 PHE 30 HE2 -0.03 0.06 0.03 -0.04 7.38 7.40 2oehA4 PHE 30 HZ -0.03 -0.06 0.04 -0.04 7.32 7.23 2oehA4 LYS 31 H 0.14 -0.08 -0.13 -0.55 8.42 7.80 2oehA4 LYS 31 HA -0.12 0.23 0.80 -0.75 4.32 4.48 2oehA4 LYS 31 HB2 0.11 -0.02 -0.01 -0.04 1.87 1.92 2oehA4 LYS 31 HB3 0.04 -0.19 0.15 -0.04 1.79 1.75 2oehA4 LYS 31 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.35 2oehA4 LYS 31 HG3 -0.11 0.08 -0.33 -0.04 1.46 1.05 2oehA4 LYS 31 HD2 0.22 0.04 -0.05 -0.04 1.69 1.87 2oehA4 LYS 31 HD3 0.07 -0.07 -0.01 -0.04 1.68 1.63 2oehA4 LYS 31 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 2oehA4 LYS 31 HE3 0.28 0.07 -0.02 -0.04 2.99 3.27 2oehA4 GLN 32 H 0.04 0.07 0.08 -0.55 8.47 8.12 2oehA4 GLN 32 HA 0.14 0.16 0.48 -0.75 4.36 4.38 2oehA4 GLN 32 HB2 0.06 0.05 0.13 -0.04 2.15 2.35 2oehA4 GLN 32 HB3 0.06 -0.07 -0.01 -0.04 2.02 1.96 2oehA4 GLN 32 HG2 0.03 -0.20 0.13 -0.04 2.40 2.31 2oehA4 GLN 32 HG3 0.04 0.15 0.13 -0.04 2.39 2.67 2oehA4 GLN 32 HE21 0.03 0.05 0.04 -0.04 6.97 7.05 2oehA4 GLN 32 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 2oehA4 ILE 33 H 0.03 0.21 0.07 -0.55 8.25 8.00 2oehA4 ILE 33 HA 0.05 0.11 -0.02 -0.75 4.18 3.56 2oehA4 ILE 33 HB -0.04 0.22 -0.05 -0.04 1.89 1.98 2oehA4 ILE 33 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 2oehA4 ILE 33 HG13 0.04 -0.16 -0.35 -0.04 1.21 0.70 2oehA4 ILE 33 HG23 -0.00 -0.04 0.04 -0.04 0.93 0.89 2oehA4 ILE 33 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 2oehA4 ASN 34 H 0.08 0.05 -0.21 -0.55 8.53 7.91 2oehA4 ASN 34 HA 0.22 -0.05 0.29 -0.75 4.76 4.47 2oehA4 ASN 34 HB2 -0.01 0.18 -0.14 -0.04 2.88 2.87 2oehA4 ASN 34 HB3 -0.16 -0.10 0.03 -0.04 2.79 2.52 2oehA4 ASN 34 HD21 0.59 -0.05 -0.01 -0.04 7.03 7.52 2oehA4 ASN 34 HD22 0.24 0.05 -0.01 -0.04 7.74 7.97 2oehA4 LEU 35 H 0.17 0.12 -0.05 -0.55 8.37 8.07 2oehA4 LEU 35 HA 0.12 0.18 0.34 -0.75 4.35 4.23 2oehA4 LEU 35 HB2 0.07 0.07 0.04 -0.04 1.64 1.78 2oehA4 LEU 35 HB3 0.10 -0.07 0.06 -0.04 1.64 1.69 2oehA4 LEU 35 HG 0.01 0.17 -0.01 -0.04 1.64 1.77 2oehA4 LEU 35 HD13 0.00 -0.03 -0.29 -0.04 0.93 0.58 2oehA4 LEU 35 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 2oehA4 TRP 36 H 0.55 0.11 -0.07 -0.55 7.97 8.00 2oehA4 TRP 36 HA 0.10 0.07 0.31 -0.75 4.62 4.35 2oehA4 TRP 36 HB2 0.06 0.07 0.06 -0.04 3.23 3.37 2oehA4 TRP 36 HB3 -0.05 -0.02 0.08 -0.04 3.23 3.20 2oehA4 TRP 36 HD1 -0.01 -0.12 -0.03 -0.04 7.22 7.03 2oehA4 TRP 36 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2oehA4 TRP 36 HE3 0.06 0.01 -0.08 -0.04 7.59 7.54 2oehA4 TRP 36 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.42 2oehA4 TRP 36 HZ3 0.04 0.05 -0.03 -0.04 7.13 7.15 2oehA4 TRP 36 HH2 0.03 0.04 -0.02 -0.04 7.19 7.20 2oehA4 THR 37 H -0.67 0.12 -0.55 -0.55 8.28 6.63 2oehA4 THR 37 HA -0.44 0.08 0.47 -0.75 4.39 3.75 2oehA4 THR 37 HB -0.37 0.17 0.08 -0.04 4.32 4.16 2oehA4 THR 37 HG23 -0.23 0.01 -0.11 -0.04 1.22 0.85 2oehA4 MET 38 H 0.01 0.41 0.05 -0.55 8.47 8.39 2oehA4 MET 38 HA 0.13 0.04 0.48 -0.75 4.52 4.42 2oehA4 MET 38 HB2 0.48 -0.07 0.07 -0.04 2.15 2.59 2oehA4 MET 38 HB3 0.24 0.04 0.12 -0.04 2.03 2.38 2oehA4 MET 38 HG2 0.19 0.20 0.15 -0.04 2.63 3.13 2oehA4 MET 38 HG3 0.32 0.03 0.04 -0.04 2.56 2.91 2oehA4 MET 38 HE3 0.16 0.02 -0.05 -0.04 2.10 2.18 2oehA4 PHE 39 H 0.30 0.53 -0.28 -0.55 8.34 8.34 2oehA4 PHE 39 HA 0.33 0.01 0.48 -0.75 4.62 4.69 2oehA4 PHE 39 HB2 0.14 0.01 0.01 -0.04 3.15 3.26 2oehA4 PHE 39 HB3 0.15 0.09 0.12 -0.04 3.06 3.38 2oehA4 PHE 39 HD2 0.20 0.00 -0.02 -0.04 7.28 7.42 2oehA4 PHE 39 HE2 0.16 0.00 -0.04 -0.04 7.38 7.46 2oehA4 PHE 39 HZ 0.09 0.04 -0.03 -0.04 7.32 7.37 2oehA4 GLN 40 H 0.15 0.62 0.03 -0.55 8.47 8.73 2oehA4 GLN 40 HA -0.28 0.00 0.33 -0.75 4.36 3.67 2oehA4 GLN 40 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 2oehA4 GLN 40 HB3 0.14 0.01 0.15 -0.04 2.02 2.28 2oehA4 GLN 40 HG2 -0.06 0.11 0.23 -0.04 2.40 2.64 2oehA4 GLN 40 HG3 -0.05 0.01 -0.10 -0.04 2.39 2.21 2oehA4 GLN 40 HE21 0.12 0.30 -0.22 -0.04 6.97 7.13 2oehA4 GLN 40 HE22 0.35 -0.06 -0.09 -0.04 7.69 7.85 2oehA4 ALA 41 H -0.04 0.54 -0.30 -0.55 8.40 8.05 2oehA4 ALA 41 HA -0.08 0.06 0.52 -0.75 4.34 4.08 2oehA4 ALA 41 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2oehA4 ALA 42 H -0.08 0.66 -0.05 -0.55 8.40 8.38 2oehA4 ALA 42 HA -0.35 -0.00 0.28 -0.75 4.34 3.51 2oehA4 ALA 42 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 2oehA4 GLN 43 H -0.28 0.61 -0.25 -0.55 8.47 8.00 2oehA4 GLN 43 HA -0.18 -0.12 0.39 -0.75 4.36 3.70 2oehA4 GLN 43 HB2 -0.33 0.10 0.08 -0.04 2.15 1.97 2oehA4 GLN 43 HB3 -0.20 0.01 0.05 -0.04 2.02 1.84 2oehA4 GLN 43 HG2 -1.05 0.15 -0.04 -0.04 2.40 1.42 2oehA4 GLN 43 HG3 -0.81 -0.02 -0.05 -0.04 2.39 1.47 2oehA4 GLN 43 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.86 2oehA4 GLN 43 HE22 0.12 -0.04 0.00 -0.04 7.69 7.73 2oehA4 LYS 44 H -0.15 0.38 -0.33 -0.55 8.42 7.77 2oehA4 LYS 44 HA -0.08 0.08 0.69 -0.75 4.32 4.26 2oehA4 LYS 44 HB2 -0.07 0.05 0.15 -0.04 1.87 1.96 2oehA4 LYS 44 HB3 -0.09 0.07 0.21 -0.04 1.79 1.95 2oehA4 LYS 44 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.28 2oehA4 LYS 44 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 2oehA4 LYS 44 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 2oehA4 LYS 44 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 2oehA4 LYS 44 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 2oehA4 LYS 44 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 2oehA4 LEU 45 H -0.14 0.60 0.03 -0.55 8.37 8.32 2oehA4 LEU 45 HA -0.13 0.09 0.46 -0.75 4.35 4.02 2oehA4 LEU 45 HB2 -0.23 0.01 0.01 -0.04 1.64 1.39 2oehA4 LEU 45 HB3 -0.22 -0.06 0.07 -0.04 1.64 1.39 2oehA4 LEU 45 HG -0.05 -0.14 -0.24 -0.04 1.64 1.17 2oehA4 LEU 45 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.77 2oehA4 LEU 45 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 2oehA4 GLY 46 H -0.14 0.10 -0.90 -0.55 8.43 6.95 2oehA4 GLY 46 HA2 -0.09 0.06 0.20 -0.51 4.01 3.66 2oehA4 GLY 46 HA3 -0.13 0.09 0.54 -0.51 4.01 4.00 2oehA4 GLY 47 H -0.14 0.27 0.08 -0.55 8.43 8.09 2oehA4 GLY 47 HA2 -0.08 -0.01 0.10 -0.51 4.01 3.51 2oehA4 GLY 47 HA3 -0.02 0.07 0.46 -0.51 4.01 4.01 2oehA4 TYR 48 H 0.13 0.16 0.05 -0.55 8.29 8.09 2oehA4 TYR 48 HA -0.30 0.02 0.38 -0.75 4.56 3.90 2oehA4 TYR 48 HB2 0.05 -0.03 0.09 -0.04 3.06 3.12 2oehA4 TYR 48 HB3 0.09 0.08 0.02 -0.04 2.98 3.13 2oehA4 TYR 48 HD2 -0.26 0.00 -0.07 -0.04 7.15 6.78 2oehA4 TYR 48 HE2 0.24 0.04 0.00 -0.04 6.85 7.10 2oehA4 GLU 49 H 0.02 0.06 -0.48 -0.55 8.60 7.66 2oehA4 GLU 49 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2oehA4 GLU 49 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 2oehA4 GLU 49 HB3 -0.00 0.14 -0.02 -0.04 1.99 2.07 2oehA4 GLU 49 HG2 0.07 0.04 -0.03 -0.04 2.34 2.38 2oehA4 GLU 49 HG3 0.11 -0.16 -0.06 -0.04 2.34 2.20 2oehA4 THR 50 H -0.09 0.46 0.03 -0.55 8.28 8.13 2oehA4 THR 50 HA -0.10 0.13 0.49 -0.75 4.39 4.16 2oehA4 THR 50 HB -0.16 0.11 0.19 -0.04 4.32 4.41 2oehA4 THR 50 HG23 -0.14 -0.04 -0.03 -0.04 1.22 0.97 2oehA4 ILE 51 H -0.26 0.50 -0.36 -0.55 8.25 7.59 2oehA4 ILE 51 HA -0.33 -0.17 0.37 -0.75 4.18 3.29 2oehA4 ILE 51 HB -0.50 0.16 0.03 -0.04 1.89 1.53 2oehA4 ILE 51 HG12 -1.45 -0.04 -0.14 -0.04 1.49 -0.19 2oehA4 ILE 51 HG13 -0.82 -0.28 -0.12 -0.04 1.21 -0.05 2oehA4 ILE 51 HG23 -0.57 0.00 -0.10 -0.04 0.93 0.22 2oehA4 ILE 51 HD13 -0.46 0.05 -0.24 -0.04 0.88 0.18 2oehA4 THR 52 H -0.29 0.52 -0.26 -0.55 8.28 7.70 2oehA4 THR 52 HA -0.15 -0.03 0.48 -0.75 4.39 3.94 2oehA4 THR 52 HB -0.12 0.14 0.18 -0.04 4.32 4.47 2oehA4 THR 52 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 2oehA4 ALA 53 H -0.11 0.53 -0.13 -0.55 8.40 8.14 2oehA4 ALA 53 HA -0.04 0.07 0.45 -0.75 4.34 4.07 2oehA4 ALA 53 HB3 -0.06 -0.04 -0.04 -0.04 1.41 1.23 2oehA4 ARG 54 H -0.10 0.19 -0.48 -0.55 8.46 7.51 2oehA4 ARG 54 HA -0.05 0.17 0.81 -0.75 4.34 4.51 2oehA4 ARG 54 HB2 -0.14 0.07 -0.06 -0.04 1.90 1.72 2oehA4 ARG 54 HB3 -0.11 -0.07 -0.00 -0.04 1.80 1.57 2oehA4 ARG 54 HG2 -0.09 0.03 -0.39 -0.04 1.67 1.18 2oehA4 ARG 54 HG3 -0.11 -0.04 -0.10 -0.04 1.67 1.37 2oehA4 ARG 54 HD2 -0.05 0.25 -0.12 -0.04 3.22 3.25 2oehA4 ARG 54 HD3 -0.06 -0.16 -0.09 -0.04 3.22 2.87 2oehA4 ARG 55 H -0.05 0.38 0.05 -0.55 8.46 8.29 2oehA4 ARG 55 HA 0.06 0.05 0.44 -0.75 4.34 4.14 2oehA4 ARG 55 HB2 0.03 0.11 0.25 -0.04 1.90 2.26 2oehA4 ARG 55 HB3 0.08 -0.12 0.20 -0.04 1.80 1.91 2oehA4 ARG 55 HG2 0.00 0.05 -0.26 -0.04 1.67 1.42 2oehA4 ARG 55 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2oehA4 ARG 55 HD2 0.03 -0.06 0.04 -0.04 3.22 3.19 2oehA4 ARG 55 HD3 0.04 -0.02 0.13 -0.04 3.22 3.34 2oehA4 GLN 56 H -0.15 0.32 0.08 -0.55 8.47 8.17 2oehA4 GLN 56 HA -0.06 0.19 0.33 -0.75 4.36 4.07 2oehA4 GLN 56 HB2 -0.24 0.12 -0.11 -0.04 2.15 1.88 2oehA4 GLN 56 HB3 -0.32 0.00 -0.05 -0.04 2.02 1.61 2oehA4 GLN 56 HG2 -0.33 0.17 0.01 -0.04 2.40 2.22 2oehA4 GLN 56 HG3 -0.55 -0.16 0.09 -0.04 2.39 1.73 2oehA4 GLN 56 HE21 -0.22 -0.01 -0.06 -0.04 6.97 6.64 2oehA4 GLN 56 HE22 -0.23 0.09 -0.09 -0.04 7.69 7.41 2oehA4 TRP 57 H 0.07 0.17 -0.37 -0.55 7.97 7.30 2oehA4 TRP 57 HA 0.01 0.05 0.37 -0.75 4.62 4.29 2oehA4 TRP 57 HB2 -0.02 0.04 -0.04 -0.04 3.23 3.17 2oehA4 TRP 57 HB3 0.01 0.01 -0.35 -0.04 3.23 2.86 2oehA4 TRP 57 HD1 -0.09 0.05 0.01 -0.04 7.22 7.15 2oehA4 TRP 57 HE1 -0.19 0.08 -0.01 -0.04 10.20 10.03 2oehA4 TRP 57 HE3 0.05 -0.07 0.03 -0.04 7.59 7.55 2oehA4 TRP 57 HZ2 -0.13 0.03 -0.02 -0.04 7.44 7.28 2oehA4 TRP 57 HZ3 0.13 -0.00 -0.04 -0.04 7.13 7.18 2oehA4 TRP 57 HH2 0.19 -0.01 -0.08 -0.04 7.19 7.24 2oehA4 LYS 58 H 0.22 0.34 -0.32 -0.55 8.42 8.10 2oehA4 LYS 58 HA 0.11 -0.01 0.36 -0.75 4.32 4.03 2oehA4 LYS 58 HB2 0.12 0.09 0.03 -0.04 1.87 2.07 2oehA4 LYS 58 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 2oehA4 LYS 58 HG2 0.11 -0.12 0.07 -0.04 1.46 1.48 2oehA4 LYS 58 HG3 0.06 0.12 0.07 -0.04 1.46 1.67 2oehA4 LYS 58 HD2 -0.05 0.05 0.06 -0.04 1.69 1.71 2oehA4 LYS 58 HD3 -0.04 -0.11 0.12 -0.04 1.68 1.61 2oehA4 LYS 58 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 2oehA4 LYS 58 HE3 0.00 0.08 0.01 -0.04 2.99 3.05 2oehA4 HIS 59 H 0.30 0.38 -0.40 -0.55 8.41 8.15 2oehA4 HIS 59 HA 0.03 0.11 0.63 -0.75 4.63 4.64 2oehA4 HIS 59 HB2 -0.07 0.20 0.12 -0.04 3.26 3.47 2oehA4 HIS 59 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 2oehA4 HIS 59 HD2 -0.03 0.00 0.00 -0.04 6.97 6.90 2oehA4 HIS 59 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 2oehA4 ILE 60 H 0.09 0.28 -0.09 -0.55 8.25 7.99 2oehA4 ILE 60 HA 0.00 0.07 0.57 -0.75 4.18 4.07 2oehA4 ILE 60 HB 0.20 0.07 0.18 -0.04 1.89 2.30 2oehA4 ILE 60 HG12 -0.16 -0.02 -0.23 -0.04 1.49 1.04 2oehA4 ILE 60 HG13 -0.23 0.07 -0.09 -0.04 1.21 0.92 2oehA4 ILE 60 HG23 0.19 -0.01 -0.08 -0.04 0.93 0.99 2oehA4 ILE 60 HD13 -0.88 -0.01 -0.07 -0.04 0.88 -0.12 2oehA4 TYR 61 H 0.27 0.54 -0.11 -0.55 8.29 8.45 2oehA4 TYR 61 HA 0.03 -0.04 0.32 -0.75 4.56 4.12 2oehA4 TYR 61 HB2 0.08 -0.26 0.11 -0.04 3.06 2.95 2oehA4 TYR 61 HB3 0.03 0.30 0.17 -0.04 2.98 3.43 2oehA4 TYR 61 HD2 0.01 0.00 -0.06 -0.04 7.15 7.07 2oehA4 TYR 61 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2oehA4 ASP 62 H 0.06 0.08 -0.65 -0.55 8.40 7.34 2oehA4 ASP 62 HA -0.20 0.07 0.52 -0.75 4.63 4.27 2oehA4 ASP 62 HB2 -0.07 -0.01 0.17 -0.04 2.71 2.75 2oehA4 ASP 62 HB3 -0.04 0.16 0.21 -0.04 2.70 2.99 2oehA4 GLU 63 H -0.05 0.45 0.05 -0.55 8.60 8.50 2oehA4 GLU 63 HA -0.09 0.03 0.46 -0.75 4.29 3.93 2oehA4 GLU 63 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.13 2oehA4 GLU 63 HB3 -0.05 0.02 0.19 -0.04 1.99 2.11 2oehA4 GLU 63 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.21 2oehA4 GLU 63 HG3 -0.07 -0.00 -0.13 -0.04 2.34 2.10 2oehA4 LEU 64 H -0.10 0.62 -0.15 -0.55 8.37 8.20 2oehA4 LEU 64 HA -0.11 -0.04 0.42 -0.75 4.35 3.86 2oehA4 LEU 64 HB2 -0.15 0.12 -0.07 -0.04 1.64 1.49 2oehA4 LEU 64 HB3 -0.05 -0.10 -0.23 -0.04 1.64 1.22 2oehA4 LEU 64 HG 0.06 0.19 -0.21 -0.04 1.64 1.64 2oehA4 LEU 64 HD13 0.22 -0.08 -0.12 -0.04 0.93 0.91 2oehA4 LEU 64 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 2oehA4 GLY 65 H -0.49 0.65 -0.05 -0.55 8.43 8.00 2oehA4 GLY 65 HA2 -0.46 0.01 0.02 -0.51 4.01 3.07 2oehA4 GLY 65 HA3 -1.09 0.15 0.84 -0.51 4.01 3.40 2oehA4 GLY 66 H -0.41 0.12 0.16 -0.55 8.43 7.75 2oehA4 GLY 66 HA2 -0.47 0.19 0.90 -0.51 4.01 4.11 2oehA4 GLY 66 HA3 -0.16 -0.02 0.30 -0.51 4.01 3.62 2oehA4 ASN 67 H 0.21 0.20 0.07 -0.55 8.53 8.46 2oehA4 ASN 67 HA 0.21 0.23 0.85 -0.75 4.76 5.30 2oehA4 ASN 67 HB2 0.64 -0.06 0.03 -0.04 2.88 3.45 2oehA4 ASN 67 HB3 0.24 -0.04 0.03 -0.04 2.79 2.97 2oehA4 ASN 67 HD21 0.28 -0.16 -0.10 -0.04 7.03 7.02 2oehA4 ASN 67 HD22 0.21 0.21 0.04 -0.04 7.74 8.17 2oehA4 PRO 68 HA 0.06 -0.02 0.36 -0.51 4.44 4.33 2oehA4 PRO 68 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 2oehA4 PRO 68 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 2oehA4 PRO 68 HG2 0.05 0.04 0.10 -0.04 2.03 2.18 2oehA4 PRO 68 HG3 0.05 0.05 0.07 -0.04 2.03 2.15 2oehA4 PRO 68 HD2 0.12 0.18 0.20 -0.04 3.68 4.13 2oehA4 PRO 68 HD3 0.08 0.12 -0.05 -0.04 3.65 3.76 2oehA4 GLY 69 H 0.05 0.13 0.17 -0.55 8.43 8.23 2oehA4 GLY 69 HA2 0.02 -0.02 0.37 -0.51 4.01 3.86 2oehA4 GLY 69 HA3 0.02 0.18 0.73 -0.51 4.01 4.43 2oehA4 SER 70 H 0.05 0.51 -0.18 -0.55 8.46 8.30 2oehA4 SER 70 HA -0.04 0.13 0.93 -0.75 4.49 4.75 2oehA4 SER 70 HB2 0.00 0.06 -0.02 -0.04 3.95 3.95 2oehA4 SER 70 HB3 -0.06 -0.13 -0.06 -0.04 3.93 3.65 2oehA4 THR 71 H -0.11 0.06 0.20 -0.55 8.28 7.88 2oehA4 THR 71 HA -0.33 0.27 0.96 -0.75 4.39 4.54 2oehA4 THR 71 HB -0.07 0.07 -0.03 -0.04 4.32 4.25 2oehA4 THR 71 HG23 -0.06 0.02 0.02 -0.04 1.22 1.15 2oehA4 SER 72 H -0.13 0.05 0.11 -0.55 8.46 7.94 2oehA4 SER 72 HA -0.12 0.15 0.77 -0.75 4.49 4.55 2oehA4 SER 72 HB2 -0.06 0.06 0.07 -0.04 3.95 3.97 2oehA4 SER 72 HB3 -0.07 0.06 0.18 -0.04 3.93 4.06 2oehA4 ALA 73 H -0.34 0.29 -0.51 -0.55 8.40 7.30 2oehA4 ALA 73 HA -0.04 0.22 0.58 -0.75 4.34 4.35 2oehA4 ALA 73 HB3 -0.02 0.06 -0.07 -0.04 1.41 1.34 2oehA4 ALA 74 H -0.05 0.21 -0.01 -0.55 8.40 8.01 2oehA4 ALA 74 HA 0.12 0.13 0.62 -0.75 4.34 4.46 2oehA4 ALA 74 HB3 0.34 0.06 0.03 -0.04 1.41 1.80 2oehA4 THR 75 H -0.03 0.08 -0.48 -0.55 8.28 7.30 2oehA4 THR 75 HA -0.09 0.05 0.40 -0.75 4.39 4.00 2oehA4 THR 75 HB -0.08 0.14 -0.06 -0.04 4.32 4.29 2oehA4 THR 75 HG23 -0.03 0.02 0.01 -0.04 1.22 1.17 2oehA4 CYS 76 H -0.14 0.20 -0.47 -0.55 8.50 7.55 2oehA4 CYS 76 HA -0.24 0.13 0.45 -0.75 4.58 4.17 2oehA4 CYS 76 HB2 -0.09 0.11 -0.01 -0.04 2.97 2.93 2oehA4 CYS 76 HB3 -0.15 0.03 0.03 -0.04 2.97 2.83 2oehA4 THR 77 H -0.31 0.13 -0.54 -0.55 8.28 7.02 2oehA4 THR 77 HA -0.20 0.10 0.42 -0.75 4.39 3.95 2oehA4 THR 77 HB -0.65 0.17 0.06 -0.04 4.32 3.87 2oehA4 THR 77 HG23 0.14 -0.01 0.05 -0.04 1.22 1.36 2oehA4 ARG 78 H -1.12 0.31 -0.49 -0.55 8.46 6.60 2oehA4 ARG 78 HA -0.97 -0.02 0.38 -0.75 4.34 2.98 2oehA4 ARG 78 HB2 -1.40 -0.04 0.12 -0.04 1.90 0.54 2oehA4 ARG 78 HB3 -0.45 0.15 0.08 -0.04 1.80 1.54 2oehA4 ARG 78 HG2 0.06 0.03 -0.18 -0.04 1.67 1.53 2oehA4 ARG 78 HG3 0.37 -0.06 0.03 -0.04 1.67 1.97 2oehA4 ARG 78 HD2 0.12 0.03 -0.02 -0.04 3.22 3.30 2oehA4 ARG 78 HD3 0.11 -0.05 0.02 -0.04 3.22 3.26 2oehA4 ARG 79 H -0.40 0.30 -0.38 -0.55 8.46 7.43 2oehA4 ARG 79 HA -0.03 0.09 0.42 -0.75 4.34 4.06 2oehA4 ARG 79 HB2 -0.32 0.14 0.07 -0.04 1.90 1.76 2oehA4 ARG 79 HB3 -0.09 0.02 0.05 -0.04 1.80 1.75 2oehA4 ARG 79 HG2 -0.08 0.00 -0.02 -0.04 1.67 1.54 2oehA4 ARG 79 HG3 -0.19 -0.02 0.04 -0.04 1.67 1.46 2oehA4 ARG 79 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.08 2oehA4 ARG 79 HD3 -0.13 0.02 0.03 -0.04 3.22 3.10 2oehA4 HIS 80 H -0.34 0.18 -0.26 -0.55 8.41 7.44 2oehA4 HIS 80 HA 0.02 0.16 0.64 -0.75 4.63 4.70 2oehA4 HIS 80 HB2 -0.00 0.04 0.20 -0.04 3.26 3.47 2oehA4 HIS 80 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 2oehA4 HIS 80 HD2 -0.00 0.05 -0.12 -0.04 6.97 6.85 2oehA4 HIS 80 HE1 0.01 -0.03 -0.11 -0.04 7.75 7.57 2oehA4 TYR 81 H 0.17 0.72 0.06 -0.55 8.29 8.69 2oehA4 TYR 81 HA 0.19 -0.04 0.27 -0.75 4.56 4.23 2oehA4 TYR 81 HB2 0.46 0.05 0.07 -0.04 3.06 3.60 2oehA4 TYR 81 HB3 0.50 0.14 0.13 -0.04 2.98 3.72 2oehA4 TYR 81 HD2 0.28 0.06 -0.20 -0.04 7.15 7.25 2oehA4 TYR 81 HE2 0.16 0.04 -0.07 -0.04 6.85 6.93 2oehA4 GLU 82 H 0.24 0.47 -0.32 -0.55 8.60 8.44 2oehA4 GLU 82 HA 0.01 -0.05 0.36 -0.75 4.29 3.85 2oehA4 GLU 82 HB2 0.11 -0.01 0.14 -0.04 2.09 2.28 2oehA4 GLU 82 HB3 0.29 0.04 0.12 -0.04 1.99 2.40 2oehA4 GLU 82 HG2 0.10 0.06 0.06 -0.04 2.34 2.53 2oehA4 GLU 82 HG3 0.08 0.06 -0.21 -0.04 2.34 2.23 2oehA4 ARG 83 H 0.09 0.36 -0.50 -0.55 8.46 7.86 2oehA4 ARG 83 HA 0.04 0.15 0.73 -0.75 4.34 4.51 2oehA4 ARG 83 HB2 0.06 0.09 0.06 -0.04 1.90 2.07 2oehA4 ARG 83 HB3 0.04 -0.00 0.13 -0.04 1.80 1.93 2oehA4 ARG 83 HG2 0.06 -0.04 -0.30 -0.04 1.67 1.34 2oehA4 ARG 83 HG3 0.05 0.01 -0.01 -0.04 1.67 1.67 2oehA4 ARG 83 HD2 0.04 -0.01 0.06 -0.04 3.22 3.27 2oehA4 ARG 83 HD3 0.05 0.14 0.16 -0.04 3.22 3.52 2oehA4 LEU 84 H 0.02 0.15 0.05 -0.55 8.37 8.04 2oehA4 LEU 84 HA -0.02 0.22 0.67 -0.75 4.35 4.47 2oehA4 LEU 84 HB2 0.04 0.11 -0.09 -0.04 1.64 1.67 2oehA4 LEU 84 HB3 0.04 -0.08 -0.14 -0.04 1.64 1.43 2oehA4 LEU 84 HG 0.01 -0.09 -0.00 -0.04 1.64 1.51 2oehA4 LEU 84 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2oehA4 LEU 84 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2oehA4 ILE 85 H -0.16 0.26 0.23 -0.55 8.25 8.04 2oehA4 ILE 85 HA -0.05 0.07 0.26 -0.75 4.18 3.71 2oehA4 ILE 85 HB -0.14 0.19 0.04 -0.04 1.89 1.93 2oehA4 ILE 85 HG12 -0.23 -0.04 -0.01 -0.04 1.49 1.17 2oehA4 ILE 85 HG13 -0.02 -0.06 0.13 -0.04 1.21 1.22 2oehA4 ILE 85 HG23 -0.88 -0.00 -0.07 -0.04 0.93 -0.07 2oehA4 ILE 85 HD13 -0.38 0.01 -0.03 -0.04 0.88 0.43 2oehA4 LEU 86 H -0.25 0.51 0.25 -0.55 8.37 8.33 2oehA4 LEU 86 HA -0.05 -0.02 0.45 -0.75 4.35 3.97 2oehA4 LEU 86 HB2 -0.19 -0.06 0.04 -0.04 1.64 1.39 2oehA4 LEU 86 HB3 -0.07 0.14 0.10 -0.04 1.64 1.77 2oehA4 LEU 86 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 2oehA4 LEU 86 HD13 -0.22 -0.02 0.03 -0.04 0.93 0.68 2oehA4 LEU 86 HD23 -0.26 0.04 0.04 -0.04 0.89 0.66 2oehA4 PRO 87 HA 0.03 0.13 0.48 -0.51 4.44 4.57 2oehA4 PRO 87 HB2 0.14 0.03 -0.06 -0.04 2.28 2.35 2oehA4 PRO 87 HB3 0.07 0.07 0.02 -0.04 2.02 2.15 2oehA4 PRO 87 HG2 0.02 -0.00 -0.26 -0.04 2.03 1.75 2oehA4 PRO 87 HG3 0.04 0.20 -0.12 -0.04 2.03 2.11 2oehA4 PRO 87 HD2 -0.04 -0.19 -0.34 -0.04 3.68 3.07 2oehA4 PRO 87 HD3 0.00 0.32 -0.17 -0.04 3.65 3.76 2oehA4 TYR 88 H 0.05 0.30 -0.44 -0.55 8.29 7.66 2oehA4 TYR 88 HA -0.11 0.22 0.86 -0.75 4.56 4.78 2oehA4 TYR 88 HB2 -0.00 0.02 -0.01 -0.04 3.06 3.03 2oehA4 TYR 88 HB3 -0.13 -0.03 0.01 -0.04 2.98 2.79 2oehA4 TYR 88 HD2 0.18 0.02 -0.22 -0.04 7.15 7.09 2oehA4 TYR 88 HE2 -0.08 0.00 -0.01 -0.04 6.85 6.72 2oehA4 GLU 89 H -0.17 0.75 0.16 -0.55 8.60 8.80 2oehA4 GLU 89 HA -0.63 -0.00 0.47 -0.75 4.29 3.37 2oehA4 GLU 89 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2oehA4 GLU 89 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.98 2oehA4 GLU 89 HG2 -0.01 0.13 0.06 -0.04 2.34 2.48 2oehA4 GLU 89 HG3 -0.02 0.07 -0.18 -0.04 2.34 2.18 2oehA4 ARG 90 H -0.17 0.18 -0.77 -0.55 8.46 7.14 2oehA4 ARG 90 HA -0.08 0.05 0.33 -0.75 4.34 3.89 2oehA4 ARG 90 HB2 -0.05 0.08 -0.03 -0.04 1.90 1.86 2oehA4 ARG 90 HB3 -0.09 0.11 -0.06 -0.04 1.80 1.73 2oehA4 ARG 90 HG2 -0.04 -0.02 -0.12 -0.04 1.67 1.45 2oehA4 ARG 90 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 2oehA4 ARG 90 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2oehA4 ARG 90 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2oehA4 PHE 91 H -0.42 0.52 -0.20 -0.55 8.34 7.69 2oehA4 PHE 91 HA -0.14 0.12 0.59 -0.75 4.62 4.44 2oehA4 PHE 91 HB2 -0.21 0.00 0.06 -0.04 3.15 2.96 2oehA4 PHE 91 HB3 -0.32 0.02 0.07 -0.04 3.06 2.80 2oehA4 PHE 91 HD2 -0.48 -0.00 -0.16 -0.04 7.28 6.60 2oehA4 PHE 91 HE2 -0.59 -0.04 -0.04 -0.04 7.38 6.67 2oehA4 PHE 91 HZ -2.66 -0.07 -0.05 -0.04 7.32 4.51 2oehA4 ILE 92 H -0.66 0.24 -0.20 -0.55 8.25 7.08 2oehA4 ILE 92 HA 0.00 0.07 0.44 -0.75 4.18 3.93 2oehA4 ILE 92 HB -0.18 0.12 0.19 -0.04 1.89 1.98 2oehA4 ILE 92 HG12 -0.18 0.00 -0.02 -0.04 1.49 1.25 2oehA4 ILE 92 HG13 -1.31 0.00 0.05 -0.04 1.21 -0.09 2oehA4 ILE 92 HG23 0.07 0.01 -0.02 -0.04 0.93 0.95 2oehA4 ILE 92 HD13 -0.22 -0.02 -0.01 -0.04 0.88 0.59 2oehA4 LYS 93 H -0.12 0.56 -0.02 -0.55 8.42 8.29 2oehA4 LYS 93 HA -0.00 0.51 0.56 -0.75 4.32 4.63 2oehA4 LYS 93 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.83 2oehA4 LYS 93 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2oehA4 LYS 93 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2oehA4 LYS 93 HG3 0.02 0.02 0.19 -0.04 1.46 1.64 2oehA4 LYS 93 HD2 0.03 0.09 0.04 -0.04 1.69 1.81 2oehA4 LYS 93 HD3 0.05 -0.08 0.02 -0.04 1.68 1.62 2oehA4 LYS 93 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 2oehA4 LYS 93 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2oehA4 GLY 94 H -0.03 0.05 -0.48 -0.55 8.43 7.42 2oehA4 GLY 94 HA2 -0.00 0.16 0.82 -0.51 4.01 4.48 2oehA4 GLY 94 HA3 -0.01 0.10 0.29 -0.51 4.01 3.87 2oehA4 GLU 95 H 0.01 0.15 -0.13 -0.55 8.60 8.08 2oehA4 GLU 95 HA 0.01 0.15 0.73 -0.75 4.29 4.42 2oehA4 GLU 95 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 2oehA4 GLU 95 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 2oehA4 GLU 95 HG2 -0.01 0.10 -0.09 -0.04 2.34 2.30 2oehA4 GLU 95 HG3 -0.00 -0.06 -0.40 -0.04 2.34 1.84 2oehA4 GLU 96 H 0.02 0.05 -0.04 -0.55 8.60 8.08 2oehA4 GLU 96 HA 0.03 0.08 0.58 -0.75 4.29 4.23 2oehA4 GLU 96 HB2 0.07 0.06 -0.10 -0.04 2.09 2.07 2oehA4 GLU 96 HB3 0.05 0.08 0.18 -0.04 1.99 2.26 2oehA4 GLU 96 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 2oehA4 GLU 96 HG3 0.04 -0.00 0.11 -0.04 2.34 2.45 2oehA4 ASP 97 H 0.02 0.69 0.32 -0.55 8.40 8.88 2oehA4 ASP 97 HA 0.02 0.06 0.52 -0.75 4.63 4.47 2oehA4 ASP 97 HB2 0.04 -0.00 -0.37 -0.04 2.71 2.33 2oehA4 ASP 97 HB3 0.03 -0.03 -0.08 -0.04 2.70 2.58 2oehA4 LYS 98 H 0.01 0.15 -0.03 -0.55 8.42 8.00 2oehA4 LYS 98 HA 0.02 0.13 0.70 -0.75 4.32 4.41 2oehA4 LYS 98 HB2 0.01 0.17 -0.20 -0.04 1.87 1.81 2oehA4 LYS 98 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 2oehA4 LYS 98 HG2 0.01 -0.10 -0.16 -0.04 1.46 1.18 2oehA4 LYS 98 HG3 0.01 0.02 0.10 -0.04 1.46 1.56 2oehA4 LYS 98 HD2 0.01 0.21 0.08 -0.04 1.69 1.95 2oehA4 LYS 98 HD3 0.01 -0.09 0.01 -0.04 1.68 1.56 2oehA4 LYS 98 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 2oehA4 LYS 98 HE3 0.01 -0.05 0.02 -0.04 2.99 2.94 2oehA4 PRO 99 HA 0.00 0.14 0.61 -0.51 4.44 4.69 2oehA4 PRO 99 HB2 0.00 0.05 0.08 -0.04 2.28 2.36 2oehA4 PRO 99 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2oehA4 PRO 99 HG2 0.00 0.07 -0.06 -0.04 2.03 2.00 2oehA4 PRO 99 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2oehA4 PRO 99 HD2 0.02 0.12 0.08 -0.04 3.68 3.86 2oehA4 PRO 99 HD3 0.02 0.07 -0.13 -0.04 3.65 3.57 2oehA4 LEU 100 H 0.01 0.08 -0.28 -0.55 8.37 7.63 2oehA4 LEU 100 HA -0.00 0.24 0.93 -0.75 4.35 4.77 2oehA4 LEU 100 HB2 -0.01 0.00 -0.08 -0.04 1.64 1.51 2oehA4 LEU 100 HB3 0.01 -0.08 0.13 -0.04 1.64 1.65 2oehA4 LEU 100 HG 0.00 0.04 -0.16 -0.04 1.64 1.49 2oehA4 LEU 100 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 2oehA4 LEU 100 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.79 2oehA4 PRO 101 HA 0.01 0.16 0.47 -0.51 4.44 4.57 2oehA4 PRO 101 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 2oehA4 PRO 101 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2oehA4 PRO 101 HG2 0.00 -0.06 0.02 -0.04 2.03 1.96 2oehA4 PRO 101 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 2oehA4 PRO 101 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 2oehA4 PRO 101 HD3 0.00 0.22 -0.16 -0.04 3.65 3.66 2oehA4 PRO 102 HA 0.02 0.17 0.46 -0.51 4.44 4.57 2oehA4 PRO 102 HB2 0.02 0.04 0.14 -0.04 2.28 2.45 2oehA4 PRO 102 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 2oehA4 PRO 102 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 2oehA4 PRO 102 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2oehA4 PRO 102 HD2 0.01 0.08 0.16 -0.04 3.68 3.88 2oehA4 PRO 102 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 2oehA4 ILE 103 H 0.01 0.05 -0.85 -0.55 8.25 6.90 2oehA4 ILE 103 HA 0.00 0.14 0.54 -0.75 4.18 4.11 2oehA4 ILE 103 HB 0.00 -0.04 -0.01 -0.04 1.89 1.81 2oehA4 ILE 103 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2oehA4 ILE 103 HG13 0.00 0.01 0.10 -0.04 1.21 1.28 2oehA4 ILE 103 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.73 2oehA4 ILE 103 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2oehA4 LYS 104 H -0.00 0.17 -0.29 -0.55 8.42 7.75 2oehA4 LYS 104 HA -0.01 0.04 0.49 -0.75 4.32 4.09 2oehA4 LYS 104 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2oehA4 LYS 104 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.81 2oehA4 LYS 104 HG2 -0.02 0.20 -0.05 -0.04 1.46 1.54 2oehA4 LYS 104 HG3 -0.02 -0.15 -0.11 -0.04 1.46 1.13 2oehA4 LYS 104 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 2oehA4 LYS 104 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2oehA4 LYS 104 HE2 -0.02 -0.09 -0.04 -0.04 2.99 2.80 2oehA4 LYS 104 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2oehA4 PRO 105 HA -0.01 0.13 0.45 -0.51 4.44 4.50 2oehA4 PRO 105 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.21 2oehA4 PRO 105 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2oehA4 PRO 105 HG2 -0.01 -0.08 0.09 -0.04 2.03 1.98 2oehA4 PRO 105 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2oehA4 PRO 105 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.81 2oehA4 PRO 105 HD3 -0.01 0.41 0.34 -0.04 3.65 4.35 2oehA4 ARG 106 H -0.02 0.03 -0.13 -0.55 8.46 7.79 2oehA4 ARG 106 HA -0.03 0.30 0.81 -0.75 4.34 4.67 2oehA4 ARG 106 HB2 -0.02 0.01 -0.08 -0.04 1.90 1.77 2oehA4 ARG 106 HB3 -0.03 -0.18 0.17 -0.04 1.80 1.72 2oehA4 ARG 106 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 2oehA4 ARG 106 HG3 -0.03 0.19 0.11 -0.04 1.67 1.91 2oehA4 ARG 106 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 2oehA4 ARG 106 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.11 2oehA4 LYS 107 H -0.04 0.11 0.02 -0.55 8.42 7.96 2oehA4 LYS 107 HA -0.06 0.15 0.24 -0.75 4.32 3.90 2oehA4 LYS 107 HB2 -0.05 0.03 0.06 -0.04 1.87 1.86 2oehA4 LYS 107 HB3 -0.06 0.05 0.04 -0.04 1.79 1.77 2oehA4 LYS 107 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.46 2oehA4 LYS 107 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.42 2oehA4 LYS 107 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2oehA4 LYS 107 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 2oehA4 LYS 107 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 2oehA4 LYS 107 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93