============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 -6.320 -5.387 -3.670 -99.200 -91.000 PHE 24 1.000 5.744 0.085 -3.047 -99.200 -91.000 TRP 41 1.040 -1.506 1.052 2.582 -99.200 -91.000 TRP6 41 1.020 -0.610 0.457 0.500 -99.200 -91.000 PHE 42 1.000 3.810 -6.373 7.493 -99.200 -91.000 TRP 46 1.040 11.265 -5.407 10.143 -99.200 -91.000 TRP6 46 1.020 10.774 -3.811 11.804 -99.200 -91.000 HIS 56 0.900 10.786 6.221 5.744 -99.200 -91.000 HIS 60 0.900 0.167 12.078 2.127 -99.200 -91.000 TYR 63 0.840 -13.460 9.602 -0.186 -99.200 -91.000 TYR 70 0.840 -11.947 5.615 0.903 -99.200 -91.000 PHE 72 1.000 -5.608 3.980 1.707 -99.200 -91.000 HIS 75 0.900 4.184 10.173 -3.646 -99.200 -91.000 PHE 83 1.000 12.305 -0.150 3.883 -99.200 -91.000 TYR 87 0.840 6.790 -0.918 1.386 -99.200 -91.000 PHE 97 1.000 -9.274 -10.212 3.736 -99.200 -91.000 PHE 102 1.000 2.376 -3.432 -2.595 -99.200 -91.000 HIS 107 0.900 18.558 -4.211 -7.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA9 ASP 1 H 0.01 0.00 0.16 -0.55 8.40 8.02 2avgA9 ASP 1 HA 0.03 -0.28 -0.34 -0.75 4.63 3.29 2avgA9 ASP 1 HB2 0.03 -0.19 0.15 -0.04 2.71 2.67 2avgA9 ASP 1 HB3 0.04 0.07 0.23 -0.04 2.70 3.00 2avgA9 ASP 2 H 0.03 0.01 0.04 -0.55 8.40 7.92 2avgA9 ASP 2 HA 0.02 0.27 0.82 -0.75 4.63 4.98 2avgA9 ASP 2 HB2 0.03 -0.09 0.08 -0.04 2.71 2.68 2avgA9 ASP 2 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 2avgA9 PRO 3 HA 0.02 0.10 0.30 -0.51 4.44 4.35 2avgA9 PRO 3 HB2 0.02 0.07 0.18 -0.04 2.28 2.50 2avgA9 PRO 3 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2avgA9 PRO 3 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 2avgA9 PRO 3 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2avgA9 PRO 3 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 2avgA9 PRO 3 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2avgA9 ILE 4 H 0.03 0.23 -1.07 -0.55 8.25 6.89 2avgA9 ILE 4 HA 0.04 0.08 0.40 -0.75 4.18 3.95 2avgA9 ILE 4 HB 0.04 -0.06 0.11 -0.04 1.89 1.94 2avgA9 ILE 4 HG12 0.05 0.06 -0.03 -0.04 1.49 1.54 2avgA9 ILE 4 HG13 0.04 0.02 -0.02 -0.04 1.21 1.21 2avgA9 ILE 4 HG23 0.06 -0.01 -0.32 -0.04 0.93 0.62 2avgA9 ILE 4 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.78 2avgA9 GLY 5 H 0.04 0.06 0.00 -0.55 8.43 7.99 2avgA9 GLY 5 HA2 0.05 0.02 0.21 -0.51 4.01 3.78 2avgA9 GLY 5 HA3 0.04 0.27 0.66 -0.51 4.01 4.47 2avgA9 LEU 6 H 0.07 0.00 0.02 -0.55 8.37 7.91 2avgA9 LEU 6 HA 0.11 0.19 0.22 -0.75 4.35 4.11 2avgA9 LEU 6 HB2 0.06 -0.09 0.05 -0.04 1.64 1.62 2avgA9 LEU 6 HB3 0.08 0.03 -0.11 -0.04 1.64 1.59 2avgA9 LEU 6 HG 0.10 -0.01 -0.13 -0.04 1.64 1.55 2avgA9 LEU 6 HD13 0.09 0.04 -0.02 -0.04 0.93 1.00 2avgA9 LEU 6 HD23 0.03 -0.06 -0.26 -0.04 0.89 0.55 2avgA9 PHE 7 H 0.20 0.03 -0.39 -0.55 8.34 7.63 2avgA9 PHE 7 HA -0.02 0.18 0.71 -0.75 4.62 4.73 2avgA9 PHE 7 HB2 -0.05 -0.07 0.03 -0.04 3.15 3.01 2avgA9 PHE 7 HB3 -0.03 0.05 0.04 -0.04 3.06 3.08 2avgA9 PHE 7 HD2 -0.07 -0.01 -0.21 -0.04 7.28 6.96 2avgA9 PHE 7 HE2 -0.13 0.01 -0.22 -0.04 7.38 7.00 2avgA9 PHE 7 HZ -0.14 -0.01 -0.28 -0.04 7.32 6.85 2avgA9 VAL 8 H 0.00 0.44 0.18 -0.55 8.24 8.31 2avgA9 VAL 8 HA 0.02 0.09 0.53 -0.75 4.13 4.01 2avgA9 VAL 8 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 2avgA9 VAL 8 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2avgA9 VAL 8 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 2avgA9 MET 9 H -0.16 0.46 0.16 -0.55 8.47 8.39 2avgA9 MET 9 HA -0.11 0.11 0.48 -0.75 4.52 4.24 2avgA9 MET 9 HB2 -0.05 0.09 -0.12 -0.04 2.15 2.02 2avgA9 MET 9 HB3 -0.08 -0.11 -0.00 -0.04 2.03 1.79 2avgA9 MET 9 HG2 -0.05 -0.05 -0.08 -0.04 2.63 2.41 2avgA9 MET 9 HG3 -0.10 0.12 -0.27 -0.04 2.56 2.27 2avgA9 MET 9 HE3 -0.04 0.03 0.02 -0.04 2.10 2.07 2avgA9 ARG 10 H -0.17 0.18 0.10 -0.55 8.46 8.01 2avgA9 ARG 10 HA -0.56 0.13 0.88 -0.75 4.34 4.03 2avgA9 ARG 10 HB2 -0.04 0.10 0.03 -0.04 1.90 1.95 2avgA9 ARG 10 HB3 -0.41 -0.04 -0.02 -0.04 1.80 1.29 2avgA9 ARG 10 HG2 -0.05 -0.02 0.12 -0.04 1.67 1.68 2avgA9 ARG 10 HG3 0.08 0.02 0.02 -0.04 1.67 1.75 2avgA9 ARG 10 HD2 0.23 0.02 -0.02 -0.04 3.22 3.40 2avgA9 ARG 10 HD3 -0.05 -0.08 0.01 -0.04 3.22 3.06 2avgA9 PRO 11 HA -0.21 0.07 0.58 -0.51 4.44 4.37 2avgA9 PRO 11 HB2 -1.54 0.11 -0.05 -0.04 2.28 0.76 2avgA9 PRO 11 HB3 -0.19 -0.22 0.00 -0.04 2.02 1.57 2avgA9 PRO 11 HG2 -0.68 0.03 -0.03 -0.04 2.03 1.31 2avgA9 PRO 11 HG3 0.17 -0.02 -0.16 -0.04 2.03 1.98 2avgA9 PRO 11 HD2 -0.27 0.03 0.22 -0.04 3.68 3.62 2avgA9 PRO 11 HD3 -0.23 0.12 0.31 -0.04 3.65 3.81 2avgA9 GLN 12 H -0.12 0.12 0.27 -0.55 8.47 8.18 2avgA9 GLN 12 HA 0.05 0.21 0.90 -0.75 4.36 4.76 2avgA9 GLN 12 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 2avgA9 GLN 12 HB3 0.06 -0.12 0.13 -0.04 2.02 2.05 2avgA9 GLN 12 HG2 -0.05 0.10 -0.21 -0.04 2.40 2.20 2avgA9 GLN 12 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 2avgA9 GLN 12 HE21 -0.00 0.35 -0.36 -0.04 6.97 6.91 2avgA9 GLN 12 HE22 0.06 -0.06 0.00 -0.04 7.69 7.64 2avgA9 ASP 13 H 0.17 0.07 0.15 -0.55 8.40 8.25 2avgA9 ASP 13 HA 0.41 0.08 0.21 -0.75 4.63 4.57 2avgA9 ASP 13 HB2 0.18 0.12 0.39 -0.04 2.71 3.36 2avgA9 ASP 13 HB3 0.19 -0.22 0.28 -0.04 2.70 2.91 2avgA9 GLY 14 H 0.17 0.20 0.19 -0.55 8.43 8.44 2avgA9 GLY 14 HA2 0.09 -0.03 0.45 -0.51 4.01 4.01 2avgA9 GLY 14 HA3 0.09 0.19 0.54 -0.51 4.01 4.33 2avgA9 GLU 15 H 0.09 0.21 0.18 -0.55 8.60 8.54 2avgA9 GLU 15 HA 0.18 0.14 1.09 -0.75 4.29 4.95 2avgA9 GLU 15 HB2 0.13 -0.01 0.22 -0.04 2.09 2.39 2avgA9 GLU 15 HB3 0.44 0.08 0.06 -0.04 1.99 2.53 2avgA9 GLU 15 HG2 0.16 -0.01 0.03 -0.04 2.34 2.48 2avgA9 GLU 15 HG3 0.13 -0.07 -0.01 -0.04 2.34 2.34 2avgA9 VAL 16 H 0.23 0.62 0.20 -0.55 8.24 8.74 2avgA9 VAL 16 HA 0.08 0.17 1.02 -0.75 4.13 4.65 2avgA9 VAL 16 HB 0.05 -0.04 0.20 -0.04 2.12 2.29 2avgA9 VAL 16 HG13 0.03 0.07 -0.23 -0.04 0.97 0.79 2avgA9 VAL 16 HG23 0.11 0.01 -0.31 -0.04 0.95 0.71 2avgA9 THR 17 H 0.07 0.14 0.18 -0.55 8.28 8.12 2avgA9 THR 17 HA 0.18 0.10 0.73 -0.75 4.39 4.63 2avgA9 THR 17 HB 0.04 0.03 -0.22 -0.04 4.32 4.14 2avgA9 THR 17 HG23 0.06 0.04 -0.02 -0.04 1.22 1.25 2avgA9 VAL 18 H 0.09 0.70 0.09 -0.55 8.24 8.57 2avgA9 VAL 18 HA 0.07 0.37 0.58 -0.75 4.13 4.39 2avgA9 VAL 18 HB 0.03 0.04 0.22 -0.04 2.12 2.38 2avgA9 VAL 18 HG13 0.01 0.03 -0.00 -0.04 0.97 0.96 2avgA9 VAL 18 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.74 2avgA9 GLY 19 H 0.06 0.15 0.16 -0.55 8.43 8.25 2avgA9 GLY 19 HA2 0.03 0.02 0.29 -0.51 4.01 3.85 2avgA9 GLY 19 HA3 0.03 0.22 0.86 -0.51 4.01 4.61 2avgA9 GLY 20 H 0.05 0.41 0.06 -0.55 8.43 8.40 2avgA9 GLY 20 HA2 0.02 0.26 0.95 -0.51 4.01 4.72 2avgA9 GLY 20 HA3 0.02 -0.05 0.53 -0.51 4.01 4.00 2avgA9 SER 21 H 0.01 0.33 0.29 -0.55 8.46 8.54 2avgA9 SER 21 HA 0.01 -0.17 0.58 -0.75 4.49 4.16 2avgA9 SER 21 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.85 2avgA9 SER 21 HB3 -0.03 0.10 0.07 -0.04 3.93 4.03 2avgA9 ILE 22 H -0.09 0.60 0.32 -0.55 8.25 8.53 2avgA9 ILE 22 HA -0.20 0.07 0.35 -0.75 4.18 3.66 2avgA9 ILE 22 HB -0.10 -0.01 -0.04 -0.04 1.89 1.70 2avgA9 ILE 22 HG12 -0.41 -0.01 -0.14 -0.04 1.49 0.90 2avgA9 ILE 22 HG13 -1.22 0.02 -0.14 -0.04 1.21 -0.18 2avgA9 ILE 22 HG23 -0.26 0.01 -0.11 -0.04 0.93 0.53 2avgA9 ILE 22 HD13 -0.13 0.05 0.01 -0.04 0.88 0.77 2avgA9 THR 23 H -0.48 0.25 0.11 -0.55 8.28 7.61 2avgA9 THR 23 HA -0.43 0.25 1.02 -0.75 4.39 4.49 2avgA9 THR 23 HB -0.19 -0.03 0.08 -0.04 4.32 4.14 2avgA9 THR 23 HG23 -0.26 0.05 -0.03 -0.04 1.22 0.94 2avgA9 PHE 24 H -0.35 0.36 0.28 -0.55 8.34 8.08 2avgA9 PHE 24 HA -0.18 0.20 0.99 -0.75 4.62 4.88 2avgA9 PHE 24 HB2 -0.22 -0.07 0.04 -0.04 3.15 2.85 2avgA9 PHE 24 HB3 -0.22 0.01 0.06 -0.04 3.06 2.87 2avgA9 PHE 24 HD2 -0.30 0.08 -0.01 -0.04 7.28 7.01 2avgA9 PHE 24 HE2 -0.51 0.02 -0.13 -0.04 7.38 6.71 2avgA9 PHE 24 HZ -0.02 -0.05 -0.12 -0.04 7.32 7.08 2avgA9 SER 25 H 0.00 0.20 0.17 -0.55 8.46 8.28 2avgA9 SER 25 HA 0.05 0.26 0.85 -0.75 4.49 4.90 2avgA9 SER 25 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.84 2avgA9 SER 25 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 2avgA9 ALA 26 H 0.29 0.82 0.22 -0.55 8.40 9.18 2avgA9 ALA 26 HA -0.03 0.25 1.00 -0.75 4.34 4.81 2avgA9 ALA 26 HB3 0.38 -0.01 0.05 -0.04 1.41 1.79 2avgA9 ARG 27 H -0.10 0.70 0.24 -0.55 8.46 8.75 2avgA9 ARG 27 HA 0.10 0.15 0.85 -0.75 4.34 4.68 2avgA9 ARG 27 HB2 -0.05 -0.08 0.16 -0.04 1.90 1.89 2avgA9 ARG 27 HB3 0.01 0.00 -0.10 -0.04 1.80 1.67 2avgA9 ARG 27 HG2 0.02 -0.02 -0.20 -0.04 1.67 1.43 2avgA9 ARG 27 HG3 -0.01 0.02 -0.26 -0.04 1.67 1.37 2avgA9 ARG 27 HD2 -0.03 0.02 -0.13 -0.04 3.22 3.03 2avgA9 ARG 27 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 2avgA9 VAL 28 H 0.19 0.53 0.17 -0.55 8.24 8.59 2avgA9 VAL 28 HA 0.10 0.42 1.16 -0.75 4.13 5.05 2avgA9 VAL 28 HB 0.38 -0.02 0.10 -0.04 2.12 2.54 2avgA9 VAL 28 HG13 0.18 0.01 -0.18 -0.04 0.97 0.94 2avgA9 VAL 28 HG23 0.15 0.01 -0.20 -0.04 0.95 0.87 2avgA9 ALA 29 H 0.10 0.54 0.19 -0.55 8.40 8.69 2avgA9 ALA 29 HA 0.05 0.05 0.41 -0.75 4.34 4.10 2avgA9 ALA 29 HB3 0.06 -0.02 -0.25 -0.04 1.41 1.16 2avgA9 GLY 30 H -0.00 0.42 0.11 -0.55 8.43 8.41 2avgA9 GLY 30 HA2 0.42 -0.02 0.50 -0.51 4.01 4.40 2avgA9 GLY 30 HA3 -0.02 0.09 0.50 -0.51 4.01 4.06 2avgA9 ALA 31 H 0.04 0.02 -0.00 -0.55 8.40 7.92 2avgA9 ALA 31 HA 0.05 0.02 0.23 -0.75 4.34 3.88 2avgA9 ALA 31 HB3 0.06 0.04 -0.04 -0.04 1.41 1.42 2avgA9 SER 32 H 0.05 0.11 0.13 -0.55 8.46 8.20 2avgA9 SER 32 HA 0.06 0.21 0.90 -0.75 4.49 4.91 2avgA9 SER 32 HB2 0.04 0.04 0.00 -0.04 3.95 3.99 2avgA9 SER 32 HB3 0.04 0.03 0.02 -0.04 3.93 3.97 2avgA9 LEU 33 H 0.04 0.26 0.10 -0.55 8.37 8.23 2avgA9 LEU 33 HA 0.03 0.11 0.73 -0.75 4.35 4.48 2avgA9 LEU 33 HB2 0.04 -0.28 0.16 -0.04 1.64 1.52 2avgA9 LEU 33 HB3 0.05 0.07 -0.14 -0.04 1.64 1.58 2avgA9 LEU 33 HG 0.05 0.32 -0.42 -0.04 1.64 1.55 2avgA9 LEU 33 HD13 0.09 -0.05 -0.39 -0.04 0.93 0.53 2avgA9 LEU 33 HD23 0.05 0.00 -0.47 -0.04 0.89 0.43 2avgA9 LEU 34 H 0.03 0.05 0.19 -0.55 8.37 8.08 2avgA9 LEU 34 HA 0.02 0.16 0.78 -0.75 4.35 4.55 2avgA9 LEU 34 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2avgA9 LEU 34 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 2avgA9 LEU 34 HG 0.01 0.03 -0.06 -0.04 1.64 1.59 2avgA9 LEU 34 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2avgA9 LEU 34 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2avgA9 LYS 35 H 0.02 0.03 0.14 -0.55 8.42 8.05 2avgA9 LYS 35 HA 0.02 0.20 0.51 -0.75 4.32 4.29 2avgA9 LYS 35 HB2 0.01 0.09 0.06 -0.04 1.87 1.98 2avgA9 LYS 35 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2avgA9 LYS 35 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2avgA9 LYS 35 HG3 0.01 -0.18 -0.01 -0.04 1.46 1.25 2avgA9 LYS 35 HD2 0.01 -0.15 0.00 -0.04 1.69 1.51 2avgA9 LYS 35 HD3 0.01 0.15 -0.10 -0.04 1.68 1.70 2avgA9 LYS 35 HE2 0.01 0.13 -0.02 -0.04 2.99 3.07 2avgA9 LYS 35 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2avgA9 PRO 36 HA 0.04 0.09 0.28 -0.51 4.44 4.34 2avgA9 PRO 36 HB2 -0.06 0.03 -0.04 -0.04 2.28 2.17 2avgA9 PRO 36 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 2avgA9 PRO 36 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2avgA9 PRO 36 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2avgA9 PRO 36 HD2 0.01 0.10 0.16 -0.04 3.68 3.90 2avgA9 PRO 36 HD3 0.02 0.15 0.12 -0.04 3.65 3.89 2avgA9 PRO 37 HA 0.03 -0.02 0.37 -0.51 4.44 4.32 2avgA9 PRO 37 HB2 0.06 -0.05 -0.15 -0.04 2.28 2.10 2avgA9 PRO 37 HB3 0.09 -0.00 -0.00 -0.04 2.02 2.06 2avgA9 PRO 37 HG2 0.15 -0.03 0.08 -0.04 2.03 2.19 2avgA9 PRO 37 HG3 0.25 0.28 0.17 -0.04 2.03 2.68 2avgA9 PRO 37 HD2 0.10 0.03 0.20 -0.04 3.68 3.97 2avgA9 PRO 37 HD3 0.13 0.24 0.17 -0.04 3.65 4.14 2avgA9 VAL 38 H 0.01 0.45 0.16 -0.55 8.24 8.30 2avgA9 VAL 38 HA -0.03 0.13 0.88 -0.75 4.13 4.36 2avgA9 VAL 38 HB -0.00 -0.06 0.30 -0.04 2.12 2.32 2avgA9 VAL 38 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2avgA9 VAL 38 HG23 0.00 0.07 0.10 -0.04 0.95 1.08 2avgA9 VAL 39 H -0.07 0.33 0.10 -0.55 8.24 8.05 2avgA9 VAL 39 HA -0.19 0.22 1.01 -0.75 4.13 4.42 2avgA9 VAL 39 HB -0.77 -0.01 0.05 -0.04 2.12 1.35 2avgA9 VAL 39 HG13 -0.57 -0.01 -0.27 -0.04 0.97 0.08 2avgA9 VAL 39 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 2avgA9 LYS 40 H -0.18 0.78 0.29 -0.55 8.42 8.75 2avgA9 LYS 40 HA -0.02 0.08 1.07 -0.75 4.32 4.70 2avgA9 LYS 40 HB2 0.03 0.03 0.08 -0.04 1.87 1.96 2avgA9 LYS 40 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 2avgA9 LYS 40 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2avgA9 LYS 40 HG3 -0.07 0.38 0.33 -0.04 1.46 2.06 2avgA9 LYS 40 HD2 -0.04 -0.03 0.07 -0.04 1.69 1.65 2avgA9 LYS 40 HD3 0.00 0.01 -0.22 -0.04 1.68 1.43 2avgA9 LYS 40 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.95 2avgA9 LYS 40 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 2avgA9 TRP 41 H 0.24 0.14 0.18 -0.55 7.97 7.97 2avgA9 TRP 41 HA -0.00 0.20 0.84 -0.75 4.62 4.90 2avgA9 TRP 41 HB2 -0.04 -0.09 0.07 -0.04 3.23 3.13 2avgA9 TRP 41 HB3 0.02 0.01 -0.12 -0.04 3.23 3.10 2avgA9 TRP 41 HD1 -0.28 0.08 -0.10 -0.04 7.22 6.87 2avgA9 TRP 41 HE1 -0.90 0.05 -0.12 -0.04 10.20 9.19 2avgA9 TRP 41 HE3 0.13 0.00 -0.18 -0.04 7.59 7.51 2avgA9 TRP 41 HZ2 0.11 0.05 -0.01 -0.04 7.44 7.55 2avgA9 TRP 41 HZ3 0.63 0.05 -0.15 -0.04 7.13 7.61 2avgA9 TRP 41 HH2 -0.01 -0.02 -0.18 -0.04 7.19 6.95 2avgA9 PHE 42 H 0.32 0.26 0.08 -0.55 8.34 8.45 2avgA9 PHE 42 HA -0.00 0.08 0.89 -0.75 4.62 4.84 2avgA9 PHE 42 HB2 -0.05 0.11 0.01 -0.04 3.15 3.18 2avgA9 PHE 42 HB3 -0.11 -0.21 0.23 -0.04 3.06 2.93 2avgA9 PHE 42 HD2 -0.10 -0.02 -0.19 -0.04 7.28 6.92 2avgA9 PHE 42 HE2 -0.02 -0.06 -0.16 -0.04 7.38 7.09 2avgA9 PHE 42 HZ 0.07 0.05 -0.07 -0.04 7.32 7.33 2avgA9 LYS 43 H -0.63 0.76 -0.05 -0.55 8.42 7.94 2avgA9 LYS 43 HA -0.66 0.14 0.78 -0.75 4.32 3.82 2avgA9 LYS 43 HB2 -0.06 -0.01 -0.25 -0.04 1.87 1.51 2avgA9 LYS 43 HB3 -0.31 0.04 -0.68 -0.04 1.79 0.80 2avgA9 LYS 43 HG2 -0.45 -0.10 -0.11 -0.04 1.46 0.76 2avgA9 LYS 43 HG3 -0.81 0.02 -0.39 -0.04 1.46 0.24 2avgA9 LYS 43 HD2 0.06 -0.00 -0.15 -0.04 1.69 1.56 2avgA9 LYS 43 HD3 -0.07 0.04 -0.05 -0.04 1.68 1.56 2avgA9 LYS 43 HE2 0.04 -0.02 -0.13 -0.04 2.99 2.84 2avgA9 LYS 43 HE3 0.44 0.01 -0.09 -0.04 2.99 3.31 2avgA9 GLY 44 H -1.12 0.14 -0.46 -0.55 8.43 6.45 2avgA9 GLY 44 HA2 -0.09 0.03 0.03 -0.51 4.01 3.46 2avgA9 GLY 44 HA3 -0.15 0.32 0.15 -0.51 4.01 3.81 2avgA9 LYS 45 H -0.39 0.06 0.28 -0.55 8.42 7.82 2avgA9 LYS 45 HA 0.10 0.38 -0.18 -0.75 4.32 3.87 2avgA9 LYS 45 HB2 0.40 -0.03 0.07 -0.04 1.87 2.27 2avgA9 LYS 45 HB3 0.21 0.39 0.44 -0.04 1.79 2.79 2avgA9 LYS 45 HG2 0.07 -0.07 0.09 -0.04 1.46 1.51 2avgA9 LYS 45 HG3 -1.30 -0.11 0.12 -0.04 1.46 0.13 2avgA9 LYS 45 HD2 0.29 0.09 0.01 -0.04 1.69 2.04 2avgA9 LYS 45 HD3 -0.15 -0.01 -0.10 -0.04 1.68 1.38 2avgA9 LYS 45 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.91 2avgA9 LYS 45 HE3 0.17 0.01 -0.03 -0.04 2.99 3.11 2avgA9 TRP 46 H -0.68 -0.17 0.40 -0.55 7.97 6.97 2avgA9 TRP 46 HA 0.27 0.11 0.43 -0.75 4.62 4.68 2avgA9 TRP 46 HB2 0.06 -0.02 0.12 -0.04 3.23 3.34 2avgA9 TRP 46 HB3 0.08 0.14 0.10 -0.04 3.23 3.51 2avgA9 TRP 46 HD1 0.04 0.15 -0.43 -0.04 7.22 6.95 2avgA9 TRP 46 HE1 0.01 0.06 -0.03 -0.04 10.20 10.20 2avgA9 TRP 46 HE3 -0.03 0.01 -0.24 -0.04 7.59 7.29 2avgA9 TRP 46 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.39 2avgA9 TRP 46 HZ3 -0.02 -0.02 -0.03 -0.04 7.13 7.01 2avgA9 TRP 46 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 2avgA9 VAL 47 H -0.73 0.17 0.39 -0.55 8.24 7.52 2avgA9 VAL 47 HA -0.43 0.12 0.38 -0.75 4.13 3.45 2avgA9 VAL 47 HB -0.53 0.25 0.12 -0.04 2.12 1.93 2avgA9 VAL 47 HG13 -0.92 -0.02 0.07 -0.04 0.97 0.06 2avgA9 VAL 47 HG23 -1.07 0.07 0.14 -0.04 0.95 0.06 2avgA9 ASP 48 H -0.32 0.15 0.24 -0.55 8.40 7.91 2avgA9 ASP 48 HA -0.34 0.20 0.86 -0.75 4.63 4.60 2avgA9 ASP 48 HB2 -0.07 -0.09 0.20 -0.04 2.71 2.72 2avgA9 ASP 48 HB3 -0.12 0.14 0.15 -0.04 2.70 2.83 2avgA9 LEU 49 H -0.04 0.33 0.06 -0.55 8.37 8.17 2avgA9 LEU 49 HA -0.08 0.22 0.82 -0.75 4.35 4.56 2avgA9 LEU 49 HB2 0.02 0.05 0.00 -0.04 1.64 1.68 2avgA9 LEU 49 HB3 -0.09 0.02 -0.03 -0.04 1.64 1.49 2avgA9 LEU 49 HG 0.03 0.03 -0.17 -0.04 1.64 1.48 2avgA9 LEU 49 HD13 0.26 -0.00 -0.53 -0.04 0.93 0.62 2avgA9 LEU 49 HD23 -0.21 0.02 -0.17 -0.04 0.89 0.48 2avgA9 SER 50 H -0.01 0.12 0.13 -0.55 8.46 8.16 2avgA9 SER 50 HA 0.00 0.13 0.07 -0.75 4.49 3.93 2avgA9 SER 50 HB2 0.04 -0.00 0.19 -0.04 3.95 4.14 2avgA9 SER 50 HB3 0.01 0.00 0.09 -0.04 3.93 4.00 2avgA9 SER 51 H -0.03 -0.14 -0.78 -0.55 8.46 6.97 2avgA9 SER 51 HA -0.01 0.30 0.89 -0.75 4.49 4.91 2avgA9 SER 51 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.81 2avgA9 SER 51 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.83 2avgA9 LYS 52 H -0.04 0.22 -0.11 -0.55 8.42 7.94 2avgA9 LYS 52 HA 0.02 0.14 0.38 -0.75 4.32 4.11 2avgA9 LYS 52 HB2 0.00 -0.02 -0.09 -0.04 1.87 1.72 2avgA9 LYS 52 HB3 0.08 -0.00 0.03 -0.04 1.79 1.86 2avgA9 LYS 52 HG2 -0.07 -0.12 -0.05 -0.04 1.46 1.18 2avgA9 LYS 52 HG3 -0.08 0.08 0.08 -0.04 1.46 1.49 2avgA9 LYS 52 HD2 -0.02 -0.17 -0.22 -0.04 1.69 1.24 2avgA9 LYS 52 HD3 -0.07 -0.14 -0.17 -0.04 1.68 1.25 2avgA9 LYS 52 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 2avgA9 LYS 52 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2avgA9 VAL 53 H -0.07 0.53 0.08 -0.55 8.24 8.23 2avgA9 VAL 53 HA -0.16 0.23 0.56 -0.75 4.13 4.01 2avgA9 VAL 53 HB -0.08 0.09 0.00 -0.04 2.12 2.09 2avgA9 VAL 53 HG13 -0.16 -0.07 0.02 -0.04 0.97 0.72 2avgA9 VAL 53 HG23 -0.12 0.08 -0.10 -0.04 0.95 0.78 2avgA9 GLY 54 H -0.19 0.40 0.41 -0.55 8.43 8.51 2avgA9 GLY 54 HA2 -0.05 0.11 0.48 -0.51 4.01 4.04 2avgA9 GLY 54 HA3 -0.03 -0.01 0.43 -0.51 4.01 3.88 2avgA9 GLN 55 H 0.01 0.15 0.17 -0.55 8.47 8.25 2avgA9 GLN 55 HA 0.02 0.15 0.30 -0.75 4.36 4.07 2avgA9 GLN 55 HB2 0.05 0.01 0.09 -0.04 2.15 2.26 2avgA9 GLN 55 HB3 0.11 -0.04 0.12 -0.04 2.02 2.17 2avgA9 GLN 55 HG2 0.06 0.03 -0.14 -0.04 2.40 2.30 2avgA9 GLN 55 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 2avgA9 GLN 55 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2avgA9 GLN 55 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 2avgA9 HIS 56 H 0.02 0.02 0.08 -0.55 8.41 7.99 2avgA9 HIS 56 HA 0.04 0.18 0.65 -0.75 4.63 4.75 2avgA9 HIS 56 HB2 0.09 0.17 0.03 -0.04 3.26 3.51 2avgA9 HIS 56 HB3 0.05 -0.00 0.05 -0.04 3.20 3.25 2avgA9 HIS 56 HD2 0.19 0.01 -0.24 -0.04 6.97 6.89 2avgA9 HIS 56 HE1 0.05 0.04 0.02 -0.04 7.75 7.81 2avgA9 LEU 57 H -0.77 -0.00 -0.08 -0.55 8.37 6.97 2avgA9 LEU 57 HA -0.11 0.36 0.91 -0.75 4.35 4.75 2avgA9 LEU 57 HB2 -0.11 0.03 -0.10 -0.04 1.64 1.43 2avgA9 LEU 57 HB3 -0.65 -0.02 0.01 -0.04 1.64 0.94 2avgA9 LEU 57 HG -0.01 -0.00 -0.16 -0.04 1.64 1.42 2avgA9 LEU 57 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.61 2avgA9 LEU 57 HD23 -0.18 -0.02 -0.65 -0.04 0.89 0.01 2avgA9 GLN 58 H -0.02 0.90 0.11 -0.55 8.47 8.91 2avgA9 GLN 58 HA -0.08 0.13 0.83 -0.75 4.36 4.48 2avgA9 GLN 58 HB2 0.20 -0.10 0.21 -0.04 2.15 2.43 2avgA9 GLN 58 HB3 0.34 -0.01 -0.01 -0.04 2.02 2.30 2avgA9 GLN 58 HG2 0.11 -0.07 0.01 -0.04 2.40 2.42 2avgA9 GLN 58 HG3 0.03 0.47 -0.02 -0.04 2.39 2.82 2avgA9 GLN 58 HE21 -0.04 -0.26 -0.93 -0.04 6.97 5.71 2avgA9 GLN 58 HE22 0.02 0.05 -0.29 -0.04 7.69 7.42 2avgA9 LEU 59 H -0.16 0.23 -0.11 -0.55 8.37 7.78 2avgA9 LEU 59 HA -0.24 0.23 0.85 -0.75 4.35 4.44 2avgA9 LEU 59 HB2 -0.30 -0.07 -0.10 -0.04 1.64 1.13 2avgA9 LEU 59 HB3 -0.20 0.02 0.09 -0.04 1.64 1.52 2avgA9 LEU 59 HG -1.22 -0.03 -0.14 -0.04 1.64 0.21 2avgA9 LEU 59 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.58 2avgA9 LEU 59 HD23 -0.21 0.04 -0.28 -0.04 0.89 0.39 2avgA9 HIS 60 H 0.05 0.82 0.08 -0.55 8.41 8.81 2avgA9 HIS 60 HA 0.00 0.20 0.89 -0.75 4.63 4.97 2avgA9 HIS 60 HB2 0.01 0.10 0.06 -0.04 3.26 3.40 2avgA9 HIS 60 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.11 2avgA9 HIS 60 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 2avgA9 HIS 60 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 2avgA9 ASP 61 H 0.12 0.23 0.11 -0.55 8.40 8.31 2avgA9 ASP 61 HA -0.30 0.17 0.86 -0.75 4.63 4.61 2avgA9 ASP 61 HB2 -0.50 0.05 -0.10 -0.04 2.71 2.12 2avgA9 ASP 61 HB3 -0.68 0.03 -0.13 -0.04 2.70 1.88 2avgA9 SER 62 H -0.08 0.96 0.22 -0.55 8.46 9.02 2avgA9 SER 62 HA 0.04 0.17 0.92 -0.75 4.49 4.87 2avgA9 SER 62 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2avgA9 SER 62 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2avgA9 TYR 63 H 0.07 0.18 0.08 -0.55 8.29 8.08 2avgA9 TYR 63 HA -0.12 0.40 1.10 -0.75 4.56 5.18 2avgA9 TYR 63 HB2 0.12 0.08 -0.30 -0.04 3.06 2.91 2avgA9 TYR 63 HB3 0.02 -0.02 0.05 -0.04 2.98 2.98 2avgA9 TYR 63 HD2 -0.19 0.08 -0.23 -0.04 7.15 6.77 2avgA9 TYR 63 HE2 -0.17 -0.00 -0.16 -0.04 6.85 6.48 2avgA9 ASP 64 H 0.02 0.78 0.17 -0.55 8.40 8.81 2avgA9 ASP 64 HA -0.26 0.17 0.97 -0.75 4.63 4.75 2avgA9 ASP 64 HB2 -0.08 0.09 0.03 -0.04 2.71 2.72 2avgA9 ASP 64 HB3 -0.06 0.02 0.13 -0.04 2.70 2.75 2avgA9 ARG 65 H -0.36 0.28 0.11 -0.55 8.46 7.93 2avgA9 ARG 65 HA -0.12 0.15 0.52 -0.75 4.34 4.15 2avgA9 ARG 65 HB2 -0.41 0.05 0.09 -0.04 1.90 1.60 2avgA9 ARG 65 HB3 -0.14 0.05 -0.01 -0.04 1.80 1.66 2avgA9 ARG 65 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 2avgA9 ARG 65 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 2avgA9 ARG 65 HD2 -0.02 -0.08 0.13 -0.04 3.22 3.21 2avgA9 ARG 65 HD3 0.05 0.05 -0.00 -0.04 3.22 3.28 2avgA9 ALA 66 H -0.12 0.07 -0.04 -0.55 8.40 7.76 2avgA9 ALA 66 HA -0.05 0.12 0.33 -0.75 4.34 4.00 2avgA9 ALA 66 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2avgA9 SER 67 H -0.06 -0.03 -0.58 -0.55 8.46 7.25 2avgA9 SER 67 HA -0.02 0.27 0.72 -0.75 4.49 4.71 2avgA9 SER 67 HB2 -0.03 -0.07 -0.01 -0.04 3.95 3.80 2avgA9 SER 67 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 2avgA9 LYS 68 H -0.04 -0.02 -0.28 -0.55 8.42 7.53 2avgA9 LYS 68 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 2avgA9 LYS 68 HB2 0.01 0.33 -0.06 -0.04 1.87 2.11 2avgA9 LYS 68 HB3 -0.01 -0.25 0.41 -0.04 1.79 1.90 2avgA9 LYS 68 HG2 0.02 0.23 0.01 -0.04 1.46 1.68 2avgA9 LYS 68 HG3 0.03 0.01 -0.02 -0.04 1.46 1.43 2avgA9 LYS 68 HD2 0.07 0.02 -0.08 -0.04 1.69 1.66 2avgA9 LYS 68 HD3 0.07 0.23 0.02 -0.04 1.68 1.96 2avgA9 LYS 68 HE2 0.16 -0.03 0.08 -0.04 2.99 3.16 2avgA9 LYS 68 HE3 0.18 0.04 -0.01 -0.04 2.99 3.16 2avgA9 VAL 69 H -0.04 0.07 -0.37 -0.55 8.24 7.35 2avgA9 VAL 69 HA -0.01 0.32 0.18 -0.75 4.13 3.87 2avgA9 VAL 69 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 2avgA9 VAL 69 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.57 2avgA9 VAL 69 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 2avgA9 TYR 70 H 0.05 0.78 0.46 -0.55 8.29 9.03 2avgA9 TYR 70 HA -0.03 0.38 1.15 -0.75 4.56 5.30 2avgA9 TYR 70 HB2 0.15 -0.06 0.29 -0.04 3.06 3.41 2avgA9 TYR 70 HB3 -0.42 -0.02 0.06 -0.04 2.98 2.56 2avgA9 TYR 70 HD2 -0.16 0.01 -0.01 -0.04 7.15 6.95 2avgA9 TYR 70 HE2 -0.67 -0.02 0.04 -0.04 6.85 6.15 2avgA9 LEU 71 H 0.02 0.65 0.05 -0.55 8.37 8.54 2avgA9 LEU 71 HA 0.15 0.40 1.06 -0.75 4.35 5.21 2avgA9 LEU 71 HB2 0.04 -0.02 -0.09 -0.04 1.64 1.52 2avgA9 LEU 71 HB3 0.02 -0.07 0.07 -0.04 1.64 1.61 2avgA9 LEU 71 HG 0.03 -0.07 -0.35 -0.04 1.64 1.21 2avgA9 LEU 71 HD13 0.08 0.05 -0.36 -0.04 0.93 0.67 2avgA9 LEU 71 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 2avgA9 PHE 72 H 0.48 0.72 0.30 -0.55 8.34 9.29 2avgA9 PHE 72 HA 0.13 0.32 1.07 -0.75 4.62 5.39 2avgA9 PHE 72 HB2 0.72 -0.04 0.23 -0.04 3.15 4.01 2avgA9 PHE 72 HB3 0.29 -0.02 -0.04 -0.04 3.06 3.24 2avgA9 PHE 72 HD2 0.23 0.11 -0.09 -0.04 7.28 7.50 2avgA9 PHE 72 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 2avgA9 PHE 72 HZ -0.06 0.03 0.01 -0.04 7.32 7.25 2avgA9 GLU 73 H 0.07 0.67 0.22 -0.55 8.60 9.01 2avgA9 GLU 73 HA -0.06 0.16 0.98 -0.75 4.29 4.61 2avgA9 GLU 73 HB2 -0.00 -0.07 0.05 -0.04 2.09 2.02 2avgA9 GLU 73 HB3 -0.20 0.05 -0.06 -0.04 1.99 1.74 2avgA9 GLU 73 HG2 -0.02 -0.00 -0.20 -0.04 2.34 2.08 2avgA9 GLU 73 HG3 0.01 0.13 -0.20 -0.04 2.34 2.24 2avgA9 LEU 74 H -0.20 0.81 0.37 -0.55 8.37 8.81 2avgA9 LEU 74 HA -0.23 0.31 0.92 -0.75 4.35 4.59 2avgA9 LEU 74 HB2 -0.09 -0.19 0.33 -0.04 1.64 1.65 2avgA9 LEU 74 HB3 -0.13 -0.02 -0.08 -0.04 1.64 1.37 2avgA9 LEU 74 HG -0.25 -0.02 -0.10 -0.04 1.64 1.23 2avgA9 LEU 74 HD13 -0.79 -0.01 -0.16 -0.04 0.93 -0.07 2avgA9 LEU 74 HD23 -0.77 -0.05 -0.41 -0.04 0.89 -0.38 2avgA9 HIS 75 H -0.07 0.95 0.32 -0.55 8.41 9.07 2avgA9 HIS 75 HA -0.12 0.22 1.08 -0.75 4.63 5.06 2avgA9 HIS 75 HB2 -0.03 -0.02 0.23 -0.04 3.26 3.41 2avgA9 HIS 75 HB3 -0.05 0.02 0.09 -0.04 3.20 3.22 2avgA9 HIS 75 HD2 -0.07 0.00 0.02 -0.04 6.97 6.87 2avgA9 HIS 75 HE1 -0.06 -0.03 -0.09 -0.04 7.75 7.52 2avgA9 ILE 76 H -0.15 0.49 -0.02 -0.55 8.25 8.02 2avgA9 ILE 76 HA 0.00 0.51 1.28 -0.75 4.18 5.22 2avgA9 ILE 76 HB -0.19 -0.01 0.05 -0.04 1.89 1.70 2avgA9 ILE 76 HG12 -0.10 -0.04 -0.21 -0.04 1.49 1.10 2avgA9 ILE 76 HG13 -0.15 -0.11 -0.43 -0.04 1.21 0.49 2avgA9 ILE 76 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.76 2avgA9 ILE 76 HD13 -0.21 -0.00 -0.17 -0.04 0.88 0.46 2avgA9 THR 77 H 0.07 0.78 0.25 -0.55 8.28 8.83 2avgA9 THR 77 HA 0.02 -0.14 0.95 -0.75 4.39 4.47 2avgA9 THR 77 HB 0.03 0.07 0.22 -0.04 4.32 4.60 2avgA9 THR 77 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2avgA9 ASP 78 H 0.05 0.52 0.14 -0.55 8.40 8.56 2avgA9 ASP 78 HA 0.06 -0.13 0.18 -0.75 4.63 3.99 2avgA9 ASP 78 HB2 0.07 0.08 -0.10 -0.04 2.71 2.71 2avgA9 ASP 78 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 2avgA9 ALA 79 H 0.11 -0.00 -0.37 -0.55 8.40 7.59 2avgA9 ALA 79 HA 0.39 0.05 0.18 -0.75 4.34 4.20 2avgA9 ALA 79 HB3 0.26 0.01 -0.16 -0.04 1.41 1.48 2avgA9 GLN 80 H 0.13 0.07 0.15 -0.55 8.47 8.27 2avgA9 GLN 80 HA -0.05 0.14 0.60 -0.75 4.36 4.29 2avgA9 GLN 80 HB2 -0.20 0.02 0.12 -0.04 2.15 2.05 2avgA9 GLN 80 HB3 -0.22 0.02 0.13 -0.04 2.02 1.91 2avgA9 GLN 80 HG2 -1.30 -0.09 -0.01 -0.04 2.40 0.96 2avgA9 GLN 80 HG3 -0.76 0.08 -0.40 -0.04 2.39 1.26 2avgA9 GLN 80 HE21 -0.23 0.36 -0.04 -0.04 6.97 7.02 2avgA9 GLN 80 HE22 -0.15 -0.09 -0.03 -0.04 7.69 7.38 2avgA9 PRO 81 HA 0.01 0.02 0.39 -0.51 4.44 4.36 2avgA9 PRO 81 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 2avgA9 PRO 81 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 2avgA9 PRO 81 HG2 -0.05 0.06 0.03 -0.04 2.03 2.03 2avgA9 PRO 81 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2avgA9 PRO 81 HD2 -0.09 0.11 0.20 -0.04 3.68 3.86 2avgA9 PRO 81 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2avgA9 ALA 82 H 0.02 0.12 0.18 -0.55 8.40 8.17 2avgA9 ALA 82 HA 0.05 0.02 0.29 -0.75 4.34 3.95 2avgA9 ALA 82 HB3 0.02 0.07 0.07 -0.04 1.41 1.52 2avgA9 PHE 83 H 0.10 0.09 -0.36 -0.55 8.34 7.62 2avgA9 PHE 83 HA -0.02 0.12 0.88 -0.75 4.62 4.84 2avgA9 PHE 83 HB2 0.07 0.12 0.14 -0.04 3.15 3.44 2avgA9 PHE 83 HB3 0.09 -0.09 0.05 -0.04 3.06 3.07 2avgA9 PHE 83 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.20 2avgA9 PHE 83 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.19 2avgA9 PHE 83 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 2avgA9 THR 84 H 0.18 -0.07 0.13 -0.55 8.28 7.97 2avgA9 THR 84 HA 0.12 0.21 0.46 -0.75 4.39 4.43 2avgA9 THR 84 HB 0.08 0.19 0.27 -0.04 4.32 4.81 2avgA9 THR 84 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 2avgA9 GLY 85 H 0.22 0.28 0.09 -0.55 8.43 8.48 2avgA9 GLY 85 HA2 -0.15 0.47 0.07 -0.51 4.01 3.88 2avgA9 GLY 85 HA3 0.37 -0.05 0.33 -0.51 4.01 4.15 2avgA9 GLY 86 H -0.10 0.65 0.18 -0.55 8.43 8.61 2avgA9 GLY 86 HA2 -0.10 0.29 0.87 -0.51 4.01 4.56 2avgA9 GLY 86 HA3 -0.08 0.02 0.41 -0.51 4.01 3.85 2avgA9 TYR 87 H -0.20 0.65 0.12 -0.55 8.29 8.31 2avgA9 TYR 87 HA -0.16 0.16 0.79 -0.75 4.56 4.60 2avgA9 TYR 87 HB2 -0.91 0.08 0.12 -0.04 3.06 2.31 2avgA9 TYR 87 HB3 -0.09 -0.02 0.02 -0.04 2.98 2.85 2avgA9 TYR 87 HD2 -0.18 0.24 -0.14 -0.04 7.15 7.03 2avgA9 TYR 87 HE2 -0.13 -0.02 -0.12 -0.04 6.85 6.54 2avgA9 ARG 88 H 0.06 0.35 0.27 -0.55 8.46 8.58 2avgA9 ARG 88 HA -0.33 0.36 1.13 -0.75 4.34 4.75 2avgA9 ARG 88 HB2 -0.18 -0.06 0.13 -0.04 1.90 1.74 2avgA9 ARG 88 HB3 -0.21 0.02 -0.04 -0.04 1.80 1.54 2avgA9 ARG 88 HG2 -0.24 -0.03 -0.27 -0.04 1.67 1.09 2avgA9 ARG 88 HG3 -0.19 0.18 -0.20 -0.04 1.67 1.42 2avgA9 ARG 88 HD2 -0.26 -0.02 -0.09 -0.04 3.22 2.81 2avgA9 ARG 88 HD3 -0.27 0.00 -0.09 -0.04 3.22 2.82 2avgA9 CYS 89 H -0.09 0.57 0.32 -0.55 8.50 8.74 2avgA9 CYS 89 HA -0.52 0.18 0.88 -0.75 4.58 4.36 2avgA9 CYS 89 HB2 -0.46 0.02 0.05 -0.04 2.97 2.54 2avgA9 CYS 89 HB3 -0.22 -0.05 0.06 -0.04 2.97 2.72 2avgA9 GLU 90 H -0.36 0.63 0.28 -0.55 8.60 8.60 2avgA9 GLU 90 HA -0.32 0.20 1.09 -0.75 4.29 4.51 2avgA9 GLU 90 HB2 -0.16 -0.01 -0.18 -0.04 2.09 1.70 2avgA9 GLU 90 HB3 -0.10 0.02 0.16 -0.04 1.99 2.02 2avgA9 GLU 90 HG2 0.01 0.00 -0.22 -0.04 2.34 2.09 2avgA9 GLU 90 HG3 -0.32 0.02 -0.02 -0.04 2.34 1.98 2avgA9 VAL 91 H -0.29 0.51 0.28 -0.55 8.24 8.18 2avgA9 VAL 91 HA -0.11 0.31 1.20 -0.75 4.13 4.78 2avgA9 VAL 91 HB -0.06 -0.03 -0.10 -0.04 2.12 1.88 2avgA9 VAL 91 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2avgA9 VAL 91 HG23 0.03 -0.01 -0.39 -0.04 0.95 0.53 2avgA9 SER 92 H 0.01 0.81 0.27 -0.55 8.46 9.00 2avgA9 SER 92 HA 0.22 0.20 1.03 -0.75 4.49 5.19 2avgA9 SER 92 HB2 0.22 -0.01 -0.09 -0.04 3.95 4.03 2avgA9 SER 92 HB3 0.06 0.00 0.21 -0.04 3.93 4.16 2avgA9 THR 93 H 0.09 0.60 0.25 -0.55 8.28 8.67 2avgA9 THR 93 HA 0.04 0.29 0.93 -0.75 4.39 4.89 2avgA9 THR 93 HB 0.06 -0.15 0.06 -0.04 4.32 4.25 2avgA9 THR 93 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 2avgA9 LYS 94 H 0.03 0.24 0.17 -0.55 8.42 8.32 2avgA9 LYS 94 HA 0.02 0.05 0.42 -0.75 4.32 4.06 2avgA9 LYS 94 HB2 0.02 0.11 0.03 -0.04 1.87 1.99 2avgA9 LYS 94 HB3 0.02 -0.23 0.24 -0.04 1.79 1.78 2avgA9 LYS 94 HG2 0.03 0.15 0.14 -0.04 1.46 1.75 2avgA9 LYS 94 HG3 0.04 0.07 0.13 -0.04 1.46 1.66 2avgA9 LYS 94 HD2 0.04 0.17 0.01 -0.04 1.69 1.88 2avgA9 LYS 94 HD3 0.04 -0.54 -0.21 -0.04 1.68 0.93 2avgA9 LYS 94 HE2 0.03 -0.14 0.03 -0.04 2.99 2.88 2avgA9 LYS 94 HE3 0.02 0.18 -0.00 -0.04 2.99 3.15 2avgA9 ASP 95 H 0.03 -0.21 -0.12 -0.55 8.40 7.56 2avgA9 ASP 95 HA 0.01 0.21 0.85 -0.75 4.63 4.95 2avgA9 ASP 95 HB2 0.01 -0.07 -0.23 -0.04 2.71 2.38 2avgA9 ASP 95 HB3 0.02 -0.13 -0.05 -0.04 2.70 2.51 2avgA9 LYS 96 H 0.05 -0.04 0.07 -0.55 8.42 7.94 2avgA9 LYS 96 HA 0.06 0.19 0.95 -0.75 4.32 4.76 2avgA9 LYS 96 HB2 0.05 -0.05 0.15 -0.04 1.87 1.98 2avgA9 LYS 96 HB3 0.05 0.03 -0.03 -0.04 1.79 1.79 2avgA9 LYS 96 HG2 0.03 0.11 0.15 -0.04 1.46 1.72 2avgA9 LYS 96 HG3 0.03 -0.06 0.15 -0.04 1.46 1.54 2avgA9 LYS 96 HD2 0.04 -0.11 0.17 -0.04 1.69 1.75 2avgA9 LYS 96 HD3 0.04 -0.04 0.08 -0.04 1.68 1.73 2avgA9 LYS 96 HE2 0.04 -0.15 0.13 -0.04 2.99 2.97 2avgA9 LYS 96 HE3 0.02 0.14 0.04 -0.04 2.99 3.15 2avgA9 PHE 97 H 0.10 0.21 0.28 -0.55 8.34 8.38 2avgA9 PHE 97 HA -0.07 0.32 1.02 -0.75 4.62 5.13 2avgA9 PHE 97 HB2 -0.05 0.05 -0.12 -0.04 3.15 2.98 2avgA9 PHE 97 HB3 -0.07 -0.02 0.11 -0.04 3.06 3.04 2avgA9 PHE 97 HD2 -0.08 0.02 0.04 -0.04 7.28 7.22 2avgA9 PHE 97 HE2 -0.08 -0.02 -0.10 -0.04 7.38 7.13 2avgA9 PHE 97 HZ -0.09 -0.02 -0.08 -0.04 7.32 7.09 2avgA9 ASP 98 H -0.75 0.55 0.29 -0.55 8.40 7.94 2avgA9 ASP 98 HA -0.61 0.12 0.70 -0.75 4.63 4.09 2avgA9 ASP 98 HB2 -0.43 -0.06 -0.12 -0.04 2.71 2.06 2avgA9 ASP 98 HB3 -1.64 0.06 -0.05 -0.04 2.70 1.03 2avgA9 CYS 99 H -0.78 0.24 0.22 -0.55 8.50 7.63 2avgA9 CYS 99 HA -0.45 0.30 1.04 -0.75 4.58 4.71 2avgA9 CYS 99 HB2 -0.29 -0.04 -0.01 -0.04 2.97 2.59 2avgA9 CYS 99 HB3 -0.25 0.08 0.04 -0.04 2.97 2.80 2avgA9 SER 100 H -0.03 0.83 0.36 -0.55 8.46 9.08 2avgA9 SER 100 HA 0.15 0.13 0.93 -0.75 4.49 4.94 2avgA9 SER 100 HB2 0.33 0.14 0.01 -0.04 3.95 4.40 2avgA9 SER 100 HB3 0.72 -0.01 -0.08 -0.04 3.93 4.52 2avgA9 ASN 101 H 0.11 0.19 0.14 -0.55 8.53 8.42 2avgA9 ASN 101 HA -0.17 0.23 1.00 -0.75 4.76 5.06 2avgA9 ASN 101 HB2 -0.05 0.00 -0.06 -0.04 2.88 2.74 2avgA9 ASN 101 HB3 -0.08 0.02 -0.04 -0.04 2.79 2.65 2avgA9 ASN 101 HD21 0.08 0.03 0.35 -0.04 7.03 7.45 2avgA9 ASN 101 HD22 0.04 0.02 0.10 -0.04 7.74 7.85 2avgA9 PHE 102 H -0.54 0.46 0.10 -0.55 8.34 7.81 2avgA9 PHE 102 HA 0.04 0.04 0.76 -0.75 4.62 4.71 2avgA9 PHE 102 HB2 0.07 0.04 -0.81 -0.04 3.15 2.42 2avgA9 PHE 102 HB3 0.05 0.14 -0.23 -0.04 3.06 2.98 2avgA9 PHE 102 HD2 -0.32 -0.02 -0.37 -0.04 7.28 6.52 2avgA9 PHE 102 HE2 -0.64 -0.11 -0.07 -0.04 7.38 6.53 2avgA9 PHE 102 HZ 0.70 -0.11 -0.17 -0.04 7.32 7.70 2avgA9 ASN 103 H 0.18 0.09 0.14 -0.55 8.53 8.38 2avgA9 ASN 103 HA 0.08 0.30 0.57 -0.75 4.76 4.95 2avgA9 ASN 103 HB2 0.10 -0.07 0.01 -0.04 2.88 2.87 2avgA9 ASN 103 HB3 0.08 0.06 -0.25 -0.04 2.79 2.64 2avgA9 ASN 103 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.95 2avgA9 ASN 103 HD22 0.02 0.03 -0.09 -0.04 7.74 7.65 2avgA9 LEU 104 H 0.20 0.28 -0.35 -0.55 8.37 7.95 2avgA9 LEU 104 HA 0.25 0.48 0.92 -0.75 4.35 5.25 2avgA9 LEU 104 HB2 0.48 0.09 -0.05 -0.04 1.64 2.12 2avgA9 LEU 104 HB3 0.44 -0.03 0.24 -0.04 1.64 2.24 2avgA9 LEU 104 HG 0.22 -0.03 -0.55 -0.04 1.64 1.23 2avgA9 LEU 104 HD13 0.15 0.02 -0.20 -0.04 0.93 0.86 2avgA9 LEU 104 HD23 0.34 -0.03 -0.02 -0.04 0.89 1.14 2avgA9 THR 105 H 0.14 0.70 0.29 -0.55 8.28 8.87 2avgA9 THR 105 HA 0.04 0.03 0.61 -0.75 4.39 4.31 2avgA9 THR 105 HB 0.08 -0.06 0.25 -0.04 4.32 4.54 2avgA9 THR 105 HG23 -0.21 0.01 -0.10 -0.04 1.22 0.88 2avgA9 VAL 106 H 0.07 0.14 0.27 -0.55 8.24 8.16 2avgA9 VAL 106 HA 0.13 0.51 0.75 -0.75 4.13 4.77 2avgA9 VAL 106 HB 0.20 0.01 -0.11 -0.04 2.12 2.18 2avgA9 VAL 106 HG13 0.11 -0.00 0.20 -0.04 0.97 1.23 2avgA9 VAL 106 HG23 0.10 0.02 -0.68 -0.04 0.95 0.35 2avgA9 HIS 107 H 0.21 0.98 0.42 -0.55 8.41 9.47 2avgA9 HIS 107 HA 0.04 -0.00 0.64 -0.75 4.63 4.55 2avgA9 HIS 107 HB2 0.04 -0.04 -0.00 -0.04 3.26 3.21 2avgA9 HIS 107 HB3 0.03 0.01 -0.15 -0.04 3.20 3.05 2avgA9 HIS 107 HD2 0.05 0.12 -0.19 -0.04 6.97 6.91 2avgA9 HIS 107 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 2avgA9 GLU 108 H 0.04 0.26 0.20 -0.55 8.60 8.55 2avgA9 GLU 108 HA 0.04 0.12 0.56 -0.75 4.29 4.26 2avgA9 GLU 108 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 2avgA9 GLU 108 HB3 0.03 -0.13 0.17 -0.04 1.99 2.02 2avgA9 GLU 108 HG2 0.02 0.05 -0.10 -0.04 2.34 2.27 2avgA9 GLU 108 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 2avgA9 ALA 109 H 0.07 -0.27 0.02 -0.55 8.40 7.67 2avgA9 ALA 109 HA 0.05 0.24 0.55 -0.75 4.34 4.43 2avgA9 ALA 109 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 2avgA9 MET 110 H 0.08 -0.20 0.07 -0.55 8.47 7.86 2avgA9 MET 110 HA 0.08 0.32 0.72 -0.75 4.52 4.89 2avgA9 MET 110 HB2 0.05 0.05 -0.10 -0.04 2.15 2.11 2avgA9 MET 110 HB3 0.06 -0.02 0.07 -0.04 2.03 2.10 2avgA9 MET 110 HG2 0.04 0.01 0.01 -0.04 2.63 2.66 2avgA9 MET 110 HG3 0.08 -0.00 0.04 -0.04 2.56 2.63 2avgA9 MET 110 HE3 0.03 0.00 -0.04 -0.04 2.10 2.05