============================================================================= 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 -6.338 -5.226 -3.548 -99.200 -91.000 PHE 24 1.000 5.426 -0.120 -3.260 -99.200 -91.000 TRP 41 1.040 -1.630 1.247 2.882 -99.200 -91.000 TRP6 41 1.020 -0.774 0.639 0.786 -99.200 -91.000 PHE 42 1.000 3.793 -6.255 7.413 -99.200 -91.000 TRP 46 1.040 11.725 -5.158 8.528 -99.200 -91.000 TRP6 46 1.020 11.737 -3.274 9.941 -99.200 -91.000 HIS 56 0.900 10.746 6.757 6.123 -99.200 -91.000 HIS 60 0.900 0.269 12.320 1.165 -99.200 -91.000 TYR 63 0.840 -12.784 10.715 1.495 -99.200 -91.000 TYR 70 0.840 -12.478 5.751 0.439 -99.200 -91.000 PHE 72 1.000 -5.874 4.414 1.808 -99.200 -91.000 HIS 75 0.900 3.422 10.062 -3.336 -99.200 -91.000 PHE 83 1.000 12.547 -0.273 4.365 -99.200 -91.000 TYR 87 0.840 6.747 -1.145 1.089 -99.200 -91.000 PHE 97 1.000 -9.786 -10.268 3.947 -99.200 -91.000 PHE 102 1.000 1.799 -3.503 -2.131 -99.200 -91.000 HIS 107 0.900 18.482 -4.905 -6.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA11 ASP 1 H 0.00 0.00 -0.06 -0.55 8.40 7.79 2avgA11 ASP 1 HA 0.01 -0.13 0.08 -0.75 4.63 3.84 2avgA11 ASP 1 HB2 0.01 -0.11 0.13 -0.04 2.71 2.71 2avgA11 ASP 1 HB3 0.00 0.04 0.18 -0.04 2.70 2.89 2avgA11 ASP 2 H 0.01 0.02 -0.01 -0.55 8.40 7.87 2avgA11 ASP 2 HA 0.00 0.27 0.76 -0.75 4.63 4.91 2avgA11 ASP 2 HB2 0.01 -0.11 -0.01 -0.04 2.71 2.56 2avgA11 ASP 2 HB3 0.00 0.11 -0.01 -0.04 2.70 2.76 2avgA11 PRO 3 HA 0.00 0.08 0.46 -0.51 4.44 4.47 2avgA11 PRO 3 HB2 0.00 0.07 0.19 -0.04 2.28 2.50 2avgA11 PRO 3 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2avgA11 PRO 3 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2avgA11 PRO 3 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2avgA11 PRO 3 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2avgA11 PRO 3 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 2avgA11 ILE 4 H 0.00 0.59 0.05 -0.55 8.25 8.34 2avgA11 ILE 4 HA -0.00 0.18 0.76 -0.75 4.18 4.37 2avgA11 ILE 4 HB -0.00 -0.08 0.17 -0.04 1.89 1.94 2avgA11 ILE 4 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.38 2avgA11 ILE 4 HG13 -0.00 0.02 -0.01 -0.04 1.21 1.18 2avgA11 ILE 4 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2avgA11 ILE 4 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 2avgA11 GLY 5 H 0.01 0.00 0.15 -0.55 8.43 8.04 2avgA11 GLY 5 HA2 0.03 0.04 0.26 -0.51 4.01 3.82 2avgA11 GLY 5 HA3 0.01 0.28 0.72 -0.51 4.01 4.51 2avgA11 LEU 6 H 0.01 -0.03 0.07 -0.55 8.37 7.88 2avgA11 LEU 6 HA 0.01 0.15 0.22 -0.75 4.35 3.96 2avgA11 LEU 6 HB2 -0.02 -0.11 0.06 -0.04 1.64 1.53 2avgA11 LEU 6 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.51 2avgA11 LEU 6 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 2avgA11 LEU 6 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.82 2avgA11 LEU 6 HD23 -0.10 -0.05 -0.26 -0.04 0.89 0.44 2avgA11 PHE 7 H 0.15 0.01 -0.37 -0.55 8.34 7.57 2avgA11 PHE 7 HA -0.05 0.22 0.74 -0.75 4.62 4.78 2avgA11 PHE 7 HB2 -0.04 -0.08 0.03 -0.04 3.15 3.01 2avgA11 PHE 7 HB3 -0.03 0.05 0.04 -0.04 3.06 3.08 2avgA11 PHE 7 HD2 -0.06 0.03 -0.16 -0.04 7.28 7.05 2avgA11 PHE 7 HE2 -0.11 0.03 -0.22 -0.04 7.38 7.04 2avgA11 PHE 7 HZ -0.10 0.01 -0.17 -0.04 7.32 7.01 2avgA11 VAL 8 H 0.03 0.45 0.15 -0.55 8.24 8.32 2avgA11 VAL 8 HA -0.00 0.08 0.53 -0.75 4.13 3.99 2avgA11 VAL 8 HB -0.03 -0.06 -0.11 -0.04 2.12 1.88 2avgA11 VAL 8 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2avgA11 VAL 8 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2avgA11 MET 9 H -0.16 0.52 0.17 -0.55 8.47 8.46 2avgA11 MET 9 HA -0.16 0.13 0.52 -0.75 4.52 4.26 2avgA11 MET 9 HB2 -0.07 0.09 -0.17 -0.04 2.15 1.97 2avgA11 MET 9 HB3 -0.09 -0.16 -0.03 -0.04 2.03 1.72 2avgA11 MET 9 HG2 -0.13 0.13 -0.28 -0.04 2.63 2.31 2avgA11 MET 9 HG3 -0.08 0.02 0.04 -0.04 2.56 2.49 2avgA11 MET 9 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2avgA11 ARG 10 H -0.27 0.22 0.12 -0.55 8.46 7.97 2avgA11 ARG 10 HA -0.62 0.15 1.02 -0.75 4.34 4.13 2avgA11 ARG 10 HB2 -0.28 0.11 0.01 -0.04 1.90 1.71 2avgA11 ARG 10 HB3 -1.27 -0.04 -0.03 -0.04 1.80 0.42 2avgA11 ARG 10 HG2 -0.15 -0.01 0.10 -0.04 1.67 1.57 2avgA11 ARG 10 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 2avgA11 ARG 10 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 2avgA11 ARG 10 HD3 -0.29 -0.13 -0.09 -0.04 3.22 2.67 2avgA11 PRO 11 HA -0.16 0.07 0.57 -0.51 4.44 4.41 2avgA11 PRO 11 HB2 -0.69 0.14 0.01 -0.04 2.28 1.70 2avgA11 PRO 11 HB3 -0.11 -0.27 0.08 -0.04 2.02 1.67 2avgA11 PRO 11 HG2 -2.74 0.05 -0.07 -0.04 2.03 -0.77 2avgA11 PRO 11 HG3 -0.14 -0.02 -0.19 -0.04 2.03 1.63 2avgA11 PRO 11 HD2 -0.66 0.05 0.16 -0.04 3.68 3.20 2avgA11 PRO 11 HD3 -0.35 0.12 0.19 -0.04 3.65 3.57 2avgA11 GLN 12 H 0.05 0.12 0.25 -0.55 8.47 8.34 2avgA11 GLN 12 HA 0.10 0.23 0.90 -0.75 4.36 4.83 2avgA11 GLN 12 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 2avgA11 GLN 12 HB3 0.08 -0.13 0.17 -0.04 2.02 2.10 2avgA11 GLN 12 HG2 -0.03 0.03 -0.21 -0.04 2.40 2.15 2avgA11 GLN 12 HG3 0.01 -0.02 0.01 -0.04 2.39 2.36 2avgA11 GLN 12 HE21 -0.03 0.36 -0.49 -0.04 6.97 6.77 2avgA11 GLN 12 HE22 0.04 -0.07 -0.03 -0.04 7.69 7.59 2avgA11 ASP 13 H 0.16 0.07 0.16 -0.55 8.40 8.24 2avgA11 ASP 13 HA 0.31 0.12 0.30 -0.75 4.63 4.62 2avgA11 ASP 13 HB2 0.15 -0.14 0.33 -0.04 2.71 3.01 2avgA11 ASP 13 HB3 0.15 -0.12 0.25 -0.04 2.70 2.94 2avgA11 GLY 14 H 0.15 0.16 0.20 -0.55 8.43 8.40 2avgA11 GLY 14 HA2 0.08 -0.02 0.49 -0.51 4.01 4.05 2avgA11 GLY 14 HA3 0.08 0.15 0.45 -0.51 4.01 4.18 2avgA11 GLU 15 H 0.08 0.22 0.18 -0.55 8.60 8.54 2avgA11 GLU 15 HA 0.10 0.16 1.13 -0.75 4.29 4.92 2avgA11 GLU 15 HB2 0.14 -0.01 0.23 -0.04 2.09 2.41 2avgA11 GLU 15 HB3 0.37 0.08 0.09 -0.04 1.99 2.50 2avgA11 GLU 15 HG2 0.15 -0.02 0.01 -0.04 2.34 2.45 2avgA11 GLU 15 HG3 0.12 -0.06 -0.02 -0.04 2.34 2.34 2avgA11 VAL 16 H 0.08 0.50 0.19 -0.55 8.24 8.47 2avgA11 VAL 16 HA 0.09 0.22 1.05 -0.75 4.13 4.73 2avgA11 VAL 16 HB 0.03 0.01 0.21 -0.04 2.12 2.33 2avgA11 VAL 16 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2avgA11 VAL 16 HG23 0.06 0.01 -0.31 -0.04 0.95 0.66 2avgA11 THR 17 H 0.06 0.13 0.23 -0.55 8.28 8.16 2avgA11 THR 17 HA 0.12 0.34 0.86 -0.75 4.39 4.96 2avgA11 THR 17 HB 0.04 -0.00 -0.16 -0.04 4.32 4.16 2avgA11 THR 17 HG23 0.06 0.04 0.12 -0.04 1.22 1.40 2avgA11 VAL 18 H 0.06 0.58 0.06 -0.55 8.24 8.39 2avgA11 VAL 18 HA 0.03 0.12 0.61 -0.75 4.13 4.14 2avgA11 VAL 18 HB 0.02 0.03 0.22 -0.04 2.12 2.34 2avgA11 VAL 18 HG13 -0.01 0.09 -0.09 -0.04 0.97 0.92 2avgA11 VAL 18 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 2avgA11 GLY 19 H 0.03 0.09 0.27 -0.55 8.43 8.27 2avgA11 GLY 19 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2avgA11 GLY 19 HA3 0.01 0.24 0.85 -0.51 4.01 4.59 2avgA11 GLY 20 H 0.02 0.30 0.10 -0.55 8.43 8.32 2avgA11 GLY 20 HA2 0.00 0.28 0.99 -0.51 4.01 4.77 2avgA11 GLY 20 HA3 0.01 -0.06 0.54 -0.51 4.01 3.99 2avgA11 SER 21 H -0.01 0.28 0.31 -0.55 8.46 8.50 2avgA11 SER 21 HA -0.01 -0.07 0.73 -0.75 4.49 4.39 2avgA11 SER 21 HB2 -0.06 0.09 0.05 -0.04 3.95 3.99 2avgA11 SER 21 HB3 -0.03 0.11 0.02 -0.04 3.93 3.99 2avgA11 ILE 22 H -0.09 0.87 0.41 -0.55 8.25 8.89 2avgA11 ILE 22 HA -0.18 0.08 0.40 -0.75 4.18 3.72 2avgA11 ILE 22 HB -0.11 -0.01 -0.03 -0.04 1.89 1.70 2avgA11 ILE 22 HG12 -0.41 -0.02 -0.13 -0.04 1.49 0.88 2avgA11 ILE 22 HG13 -1.14 0.03 -0.16 -0.04 1.21 -0.11 2avgA11 ILE 22 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.57 2avgA11 ILE 22 HD13 -0.15 0.05 0.01 -0.04 0.88 0.75 2avgA11 THR 23 H -0.43 0.25 0.11 -0.55 8.28 7.66 2avgA11 THR 23 HA -0.25 0.20 1.06 -0.75 4.39 4.65 2avgA11 THR 23 HB -0.11 -0.01 0.05 -0.04 4.32 4.21 2avgA11 THR 23 HG23 0.04 0.04 -0.02 -0.04 1.22 1.23 2avgA11 PHE 24 H -0.17 0.44 0.27 -0.55 8.34 8.33 2avgA11 PHE 24 HA -0.09 0.18 0.99 -0.75 4.62 4.94 2avgA11 PHE 24 HB2 -0.15 -0.09 0.09 -0.04 3.15 2.96 2avgA11 PHE 24 HB3 -0.08 0.04 -0.01 -0.04 3.06 2.97 2avgA11 PHE 24 HD2 -0.23 -0.03 -0.03 -0.04 7.28 6.96 2avgA11 PHE 24 HE2 -0.74 0.12 -0.08 -0.04 7.38 6.63 2avgA11 PHE 24 HZ -0.13 -0.08 -0.22 -0.04 7.32 6.86 2avgA11 SER 25 H 0.07 0.22 0.14 -0.55 8.46 8.33 2avgA11 SER 25 HA 0.07 0.18 0.84 -0.75 4.49 4.83 2avgA11 SER 25 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 2avgA11 SER 25 HB3 0.03 0.01 -0.05 -0.04 3.93 3.88 2avgA11 ALA 26 H 0.22 0.68 0.13 -0.55 8.40 8.89 2avgA11 ALA 26 HA -0.06 0.25 0.91 -0.75 4.34 4.68 2avgA11 ALA 26 HB3 0.42 -0.03 0.05 -0.04 1.41 1.81 2avgA11 ARG 27 H -0.09 0.74 0.26 -0.55 8.46 8.80 2avgA11 ARG 27 HA 0.11 0.19 0.91 -0.75 4.34 4.79 2avgA11 ARG 27 HB2 -0.04 -0.08 0.05 -0.04 1.90 1.78 2avgA11 ARG 27 HB3 0.01 0.02 -0.14 -0.04 1.80 1.64 2avgA11 ARG 27 HG2 0.03 -0.02 -0.27 -0.04 1.67 1.37 2avgA11 ARG 27 HG3 -0.01 -0.02 -0.34 -0.04 1.67 1.27 2avgA11 ARG 27 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.00 2avgA11 ARG 27 HD3 -0.03 0.04 -0.20 -0.04 3.22 2.99 2avgA11 VAL 28 H 0.13 0.60 0.27 -0.55 8.24 8.68 2avgA11 VAL 28 HA 0.06 0.43 1.24 -0.75 4.13 5.11 2avgA11 VAL 28 HB 0.19 -0.03 0.08 -0.04 2.12 2.31 2avgA11 VAL 28 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 2avgA11 VAL 28 HG23 0.19 0.02 -0.20 -0.04 0.95 0.92 2avgA11 ALA 29 H -0.01 0.44 0.24 -0.55 8.40 8.52 2avgA11 ALA 29 HA -0.12 0.62 0.78 -0.75 4.34 4.87 2avgA11 ALA 29 HB3 -0.04 -0.03 -0.12 -0.04 1.41 1.18 2avgA11 GLY 30 H -0.40 0.38 0.02 -0.55 8.43 7.88 2avgA11 GLY 30 HA2 -0.67 0.02 0.43 -0.51 4.01 3.28 2avgA11 GLY 30 HA3 -0.43 -0.02 0.27 -0.51 4.01 3.32 2avgA11 ALA 31 H -0.10 0.05 -0.17 -0.55 8.40 7.64 2avgA11 ALA 31 HA -0.02 0.05 0.22 -0.75 4.34 3.83 2avgA11 ALA 31 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.18 2avgA11 SER 32 H 0.00 0.11 0.10 -0.55 8.46 8.12 2avgA11 SER 32 HA 0.03 0.23 0.90 -0.75 4.49 4.88 2avgA11 SER 32 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2avgA11 SER 32 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2avgA11 LEU 33 H 0.03 0.40 0.11 -0.55 8.37 8.36 2avgA11 LEU 33 HA 0.02 0.08 0.85 -0.75 4.35 4.55 2avgA11 LEU 33 HB2 0.02 -0.17 0.04 -0.04 1.64 1.49 2avgA11 LEU 33 HB3 0.03 0.20 -0.19 -0.04 1.64 1.63 2avgA11 LEU 33 HG 0.05 0.53 -0.19 -0.04 1.64 1.98 2avgA11 LEU 33 HD13 0.03 -0.34 0.15 -0.04 0.93 0.73 2avgA11 LEU 33 HD23 0.04 0.04 -0.27 -0.04 0.89 0.67 2avgA11 LEU 34 H 0.02 0.06 0.19 -0.55 8.37 8.09 2avgA11 LEU 34 HA 0.02 0.05 0.38 -0.75 4.35 4.05 2avgA11 LEU 34 HB2 0.02 0.00 0.04 -0.04 1.64 1.67 2avgA11 LEU 34 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 2avgA11 LEU 34 HG 0.02 -0.15 0.23 -0.04 1.64 1.70 2avgA11 LEU 34 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2avgA11 LEU 34 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2avgA11 LYS 35 H 0.04 -0.10 -0.44 -0.55 8.42 7.37 2avgA11 LYS 35 HA 0.04 0.18 0.70 -0.75 4.32 4.49 2avgA11 LYS 35 HB2 0.05 0.29 0.08 -0.04 1.87 2.24 2avgA11 LYS 35 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 2avgA11 LYS 35 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 2avgA11 LYS 35 HG3 0.03 -0.28 -0.01 -0.04 1.46 1.16 2avgA11 LYS 35 HD2 0.03 -0.11 -0.08 -0.04 1.69 1.49 2avgA11 LYS 35 HD3 0.04 0.07 -0.10 -0.04 1.68 1.64 2avgA11 LYS 35 HE2 0.03 0.08 0.07 -0.04 2.99 3.13 2avgA11 LYS 35 HE3 0.03 0.07 0.02 -0.04 2.99 3.08 2avgA11 PRO 36 HA 0.18 0.21 0.75 -0.51 4.44 5.06 2avgA11 PRO 36 HB2 0.14 0.07 -0.06 -0.04 2.28 2.39 2avgA11 PRO 36 HB3 0.16 0.01 0.11 -0.04 2.02 2.26 2avgA11 PRO 36 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 2avgA11 PRO 36 HG3 0.06 0.04 0.04 -0.04 2.03 2.13 2avgA11 PRO 36 HD2 0.06 0.08 0.21 -0.04 3.68 3.98 2avgA11 PRO 36 HD3 0.05 0.13 0.17 -0.04 3.65 3.95 2avgA11 PRO 37 HA 0.05 -0.00 0.32 -0.51 4.44 4.30 2avgA11 PRO 37 HB2 0.11 -0.04 -0.14 -0.04 2.28 2.18 2avgA11 PRO 37 HB3 0.02 -0.04 -0.10 -0.04 2.02 1.85 2avgA11 PRO 37 HG2 -0.15 -0.02 -0.08 -0.04 2.03 1.75 2avgA11 PRO 37 HG3 -0.02 0.18 0.06 -0.04 2.03 2.21 2avgA11 PRO 37 HD2 0.52 0.02 0.18 -0.04 3.68 4.35 2avgA11 PRO 37 HD3 0.15 0.33 0.25 -0.04 3.65 4.33 2avgA11 VAL 38 H 0.02 0.43 0.18 -0.55 8.24 8.31 2avgA11 VAL 38 HA 0.05 0.15 0.82 -0.75 4.13 4.39 2avgA11 VAL 38 HB -0.01 0.05 0.32 -0.04 2.12 2.44 2avgA11 VAL 38 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2avgA11 VAL 38 HG23 0.03 0.03 0.03 -0.04 0.95 1.01 2avgA11 VAL 39 H -0.01 0.35 0.13 -0.55 8.24 8.16 2avgA11 VAL 39 HA -0.22 0.27 1.03 -0.75 4.13 4.46 2avgA11 VAL 39 HB -0.58 -0.02 0.04 -0.04 2.12 1.52 2avgA11 VAL 39 HG13 -0.49 -0.01 -0.29 -0.04 0.97 0.14 2avgA11 VAL 39 HG23 0.09 0.04 -0.17 -0.04 0.95 0.86 2avgA11 LYS 40 H -0.21 0.80 0.29 -0.55 8.42 8.75 2avgA11 LYS 40 HA -0.03 0.09 1.07 -0.75 4.32 4.69 2avgA11 LYS 40 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 2avgA11 LYS 40 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 2avgA11 LYS 40 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.40 2avgA11 LYS 40 HG3 -0.12 0.28 0.28 -0.04 1.46 1.86 2avgA11 LYS 40 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 2avgA11 LYS 40 HD3 -0.06 -0.04 -0.12 -0.04 1.68 1.41 2avgA11 LYS 40 HE2 0.08 0.08 -0.08 -0.04 2.99 3.03 2avgA11 LYS 40 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2avgA11 TRP 41 H 0.22 0.12 0.16 -0.55 7.97 7.93 2avgA11 TRP 41 HA 0.02 0.17 0.84 -0.75 4.62 4.90 2avgA11 TRP 41 HB2 -0.04 -0.08 0.09 -0.04 3.23 3.16 2avgA11 TRP 41 HB3 0.02 0.01 -0.08 -0.04 3.23 3.13 2avgA11 TRP 41 HD1 -0.25 0.06 -0.07 -0.04 7.22 6.91 2avgA11 TRP 41 HE1 -0.71 0.04 -0.11 -0.04 10.20 9.38 2avgA11 TRP 41 HE3 0.18 0.04 -0.13 -0.04 7.59 7.65 2avgA11 TRP 41 HZ2 0.13 0.08 -0.02 -0.04 7.44 7.60 2avgA11 TRP 41 HZ3 0.46 0.03 -0.15 -0.04 7.13 7.43 2avgA11 TRP 41 HH2 -0.05 -0.01 -0.14 -0.04 7.19 6.95 2avgA11 PHE 42 H 0.32 0.28 0.16 -0.55 8.34 8.55 2avgA11 PHE 42 HA -0.02 0.03 0.82 -0.75 4.62 4.70 2avgA11 PHE 42 HB2 -0.07 0.05 0.06 -0.04 3.15 3.15 2avgA11 PHE 42 HB3 -0.13 -0.23 0.28 -0.04 3.06 2.94 2avgA11 PHE 42 HD2 -0.13 0.03 0.03 -0.04 7.28 7.17 2avgA11 PHE 42 HE2 -0.07 -0.03 -0.03 -0.04 7.38 7.20 2avgA11 PHE 42 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.16 2avgA11 LYS 43 H -0.88 0.69 0.06 -0.55 8.42 7.73 2avgA11 LYS 43 HA -0.66 0.11 0.68 -0.75 4.32 3.69 2avgA11 LYS 43 HB2 -0.30 -0.07 -0.48 -0.04 1.87 0.98 2avgA11 LYS 43 HB3 -0.66 -0.06 -0.62 -0.04 1.79 0.41 2avgA11 LYS 43 HG2 -1.10 -0.02 -0.14 -0.04 1.46 0.15 2avgA11 LYS 43 HG3 -0.42 -0.01 -0.08 -0.04 1.46 0.91 2avgA11 LYS 43 HD2 -0.17 0.01 -0.09 -0.04 1.69 1.39 2avgA11 LYS 43 HD3 -0.49 0.00 -0.10 -0.04 1.68 1.05 2avgA11 LYS 43 HE2 -0.60 -0.04 -0.08 -0.04 2.99 2.23 2avgA11 LYS 43 HE3 0.09 -0.01 -0.10 -0.04 2.99 2.93 2avgA11 GLY 44 H -2.27 0.05 -0.08 -0.55 8.43 5.59 2avgA11 GLY 44 HA2 -0.69 -0.25 0.03 -0.51 4.01 2.59 2avgA11 GLY 44 HA3 -1.03 0.10 0.31 -0.51 4.01 2.87 2avgA11 LYS 45 H -0.22 0.75 0.17 -0.55 8.42 8.57 2avgA11 LYS 45 HA 0.06 0.02 0.51 -0.75 4.32 4.15 2avgA11 LYS 45 HB2 0.24 0.20 0.11 -0.04 1.87 2.38 2avgA11 LYS 45 HB3 0.44 -0.04 0.05 -0.04 1.79 2.20 2avgA11 LYS 45 HG2 0.12 -0.06 0.14 -0.04 1.46 1.63 2avgA11 LYS 45 HG3 0.09 0.29 0.23 -0.04 1.46 2.03 2avgA11 LYS 45 HD2 0.10 -0.09 0.01 -0.04 1.69 1.67 2avgA11 LYS 45 HD3 0.17 0.01 -0.19 -0.04 1.68 1.63 2avgA11 LYS 45 HE2 0.24 0.04 -0.00 -0.04 2.99 3.22 2avgA11 LYS 45 HE3 0.13 -0.03 0.03 -0.04 2.99 3.08 2avgA11 TRP 46 H -0.57 -0.19 -0.84 -0.55 7.97 5.82 2avgA11 TRP 46 HA 0.17 0.10 0.53 -0.75 4.62 4.67 2avgA11 TRP 46 HB2 0.01 -0.05 0.02 -0.04 3.23 3.17 2avgA11 TRP 46 HB3 0.04 0.14 -0.01 -0.04 3.23 3.35 2avgA11 TRP 46 HD1 0.03 0.04 -0.42 -0.04 7.22 6.83 2avgA11 TRP 46 HE1 0.17 0.06 -0.08 -0.04 10.20 10.31 2avgA11 TRP 46 HE3 -0.03 0.02 -0.26 -0.04 7.59 7.27 2avgA11 TRP 46 HZ2 0.17 0.01 -0.08 -0.04 7.44 7.50 2avgA11 TRP 46 HZ3 0.00 -0.02 -0.08 -0.04 7.13 7.00 2avgA11 TRP 46 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.15 2avgA11 VAL 47 H -0.94 0.13 -0.03 -0.55 8.24 6.85 2avgA11 VAL 47 HA -0.51 0.10 0.14 -0.75 4.13 3.11 2avgA11 VAL 47 HB -0.81 -0.01 -0.19 -0.04 2.12 1.07 2avgA11 VAL 47 HG13 -0.95 -0.00 0.00 -0.04 0.97 -0.02 2avgA11 VAL 47 HG23 -1.76 -0.01 -0.24 -0.04 0.95 -1.10 2avgA11 ASP 48 H -0.37 0.18 0.20 -0.55 8.40 7.86 2avgA11 ASP 48 HA -0.42 0.19 0.88 -0.75 4.63 4.53 2avgA11 ASP 48 HB2 -0.14 0.16 0.10 -0.04 2.71 2.79 2avgA11 ASP 48 HB3 -0.10 -0.03 0.07 -0.04 2.70 2.60 2avgA11 LEU 49 H -0.07 0.30 0.06 -0.55 8.37 8.11 2avgA11 LEU 49 HA -0.08 0.19 0.91 -0.75 4.35 4.60 2avgA11 LEU 49 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 2avgA11 LEU 49 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.53 2avgA11 LEU 49 HG -0.03 -0.01 -0.17 -0.04 1.64 1.38 2avgA11 LEU 49 HD13 0.17 -0.00 -0.47 -0.04 0.93 0.59 2avgA11 LEU 49 HD23 -0.21 0.02 -0.15 -0.04 0.89 0.51 2avgA11 SER 50 H -0.01 0.13 0.10 -0.55 8.46 8.14 2avgA11 SER 50 HA -0.00 0.12 0.12 -0.75 4.49 3.97 2avgA11 SER 50 HB2 0.03 -0.00 0.17 -0.04 3.95 4.11 2avgA11 SER 50 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2avgA11 SER 51 H -0.02 -0.14 -0.80 -0.55 8.46 6.96 2avgA11 SER 51 HA 0.01 0.25 0.78 -0.75 4.49 4.77 2avgA11 SER 51 HB2 0.00 -0.07 -0.05 -0.04 3.95 3.79 2avgA11 SER 51 HB3 0.03 0.05 -0.02 -0.04 3.93 3.95 2avgA11 LYS 52 H -0.01 0.18 -0.12 -0.55 8.42 7.92 2avgA11 LYS 52 HA 0.12 0.15 0.54 -0.75 4.32 4.38 2avgA11 LYS 52 HB2 0.10 -0.03 0.01 -0.04 1.87 1.90 2avgA11 LYS 52 HB3 0.25 -0.03 0.03 -0.04 1.79 2.01 2avgA11 LYS 52 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 2avgA11 LYS 52 HG3 -0.09 -0.03 0.07 -0.04 1.46 1.37 2avgA11 LYS 52 HD2 0.05 -0.01 -0.50 -0.04 1.69 1.18 2avgA11 LYS 52 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 2avgA11 LYS 52 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 2avgA11 LYS 52 HE3 0.10 0.01 -0.05 -0.04 2.99 3.02 2avgA11 VAL 53 H -0.03 0.54 0.18 -0.55 8.24 8.39 2avgA11 VAL 53 HA -0.12 0.32 0.65 -0.75 4.13 4.22 2avgA11 VAL 53 HB -0.05 0.08 0.04 -0.04 2.12 2.15 2avgA11 VAL 53 HG13 -0.07 -0.04 0.05 -0.04 0.97 0.87 2avgA11 VAL 53 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.79 2avgA11 GLY 54 H -0.33 0.36 0.45 -0.55 8.43 8.36 2avgA11 GLY 54 HA2 -0.08 0.13 0.57 -0.51 4.01 4.12 2avgA11 GLY 54 HA3 -0.14 0.04 0.42 -0.51 4.01 3.81 2avgA11 GLN 55 H -0.05 0.21 0.15 -0.55 8.47 8.23 2avgA11 GLN 55 HA -0.02 0.09 0.13 -0.75 4.36 3.81 2avgA11 GLN 55 HB2 0.02 -0.00 0.13 -0.04 2.15 2.25 2avgA11 GLN 55 HB3 0.06 0.03 0.06 -0.04 2.02 2.12 2avgA11 GLN 55 HG2 0.02 0.03 0.13 -0.04 2.40 2.55 2avgA11 GLN 55 HG3 0.01 -0.00 0.08 -0.04 2.39 2.44 2avgA11 GLN 55 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2avgA11 GLN 55 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2avgA11 HIS 56 H -0.46 -0.07 -0.69 -0.55 8.41 6.64 2avgA11 HIS 56 HA 0.03 0.28 0.99 -0.75 4.63 5.18 2avgA11 HIS 56 HB2 0.07 0.10 0.03 -0.04 3.26 3.41 2avgA11 HIS 56 HB3 0.03 0.01 -0.02 -0.04 3.20 3.17 2avgA11 HIS 56 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 2avgA11 HIS 56 HE1 0.07 -0.10 -0.09 -0.04 7.75 7.58 2avgA11 LEU 57 H -0.65 0.00 -0.05 -0.55 8.37 7.13 2avgA11 LEU 57 HA 0.02 0.18 0.66 -0.75 4.35 4.45 2avgA11 LEU 57 HB2 0.23 0.05 -0.09 -0.04 1.64 1.79 2avgA11 LEU 57 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.59 2avgA11 LEU 57 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 2avgA11 LEU 57 HD13 -0.08 -0.02 -0.50 -0.04 0.93 0.28 2avgA11 LEU 57 HD23 0.27 -0.00 -0.12 -0.04 0.89 0.99 2avgA11 GLN 58 H -0.02 0.85 0.14 -0.55 8.47 8.90 2avgA11 GLN 58 HA -0.03 0.14 1.02 -0.75 4.36 4.75 2avgA11 GLN 58 HB2 0.11 -0.06 0.01 -0.04 2.15 2.17 2avgA11 GLN 58 HB3 0.14 0.03 0.01 -0.04 2.02 2.16 2avgA11 GLN 58 HG2 0.08 0.18 0.27 -0.04 2.40 2.89 2avgA11 GLN 58 HG3 0.08 -0.05 0.02 -0.04 2.39 2.39 2avgA11 GLN 58 HE21 0.00 0.45 -0.20 -0.04 6.97 7.18 2avgA11 GLN 58 HE22 -0.04 -0.25 -0.99 -0.04 7.69 6.38 2avgA11 LEU 59 H -0.08 0.24 -0.02 -0.55 8.37 7.97 2avgA11 LEU 59 HA -0.28 0.20 0.89 -0.75 4.35 4.41 2avgA11 LEU 59 HB2 -0.26 -0.08 -0.04 -0.04 1.64 1.22 2avgA11 LEU 59 HB3 -0.17 0.03 0.14 -0.04 1.64 1.60 2avgA11 LEU 59 HG -1.21 -0.03 -0.11 -0.04 1.64 0.25 2avgA11 LEU 59 HD13 -0.21 -0.02 -0.05 -0.04 0.93 0.60 2avgA11 LEU 59 HD23 -0.35 0.03 -0.25 -0.04 0.89 0.29 2avgA11 HIS 60 H -0.07 0.95 0.17 -0.55 8.41 8.92 2avgA11 HIS 60 HA -0.05 0.16 0.80 -0.75 4.63 4.80 2avgA11 HIS 60 HB2 -0.23 0.14 0.07 -0.04 3.26 3.21 2avgA11 HIS 60 HB3 -0.08 -0.01 -0.06 -0.04 3.20 3.00 2avgA11 HIS 60 HD2 -0.05 -0.09 -0.25 -0.04 6.97 6.54 2avgA11 HIS 60 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2avgA11 ASP 61 H -0.04 0.23 0.14 -0.55 8.40 8.18 2avgA11 ASP 61 HA -0.29 0.13 0.89 -0.75 4.63 4.60 2avgA11 ASP 61 HB2 -0.37 0.04 -0.07 -0.04 2.71 2.27 2avgA11 ASP 61 HB3 0.02 0.05 -0.12 -0.04 2.70 2.61 2avgA11 SER 62 H -0.18 0.65 0.12 -0.55 8.46 8.50 2avgA11 SER 62 HA -0.00 0.17 0.87 -0.75 4.49 4.77 2avgA11 SER 62 HB2 -0.01 -0.19 0.16 -0.04 3.95 3.88 2avgA11 SER 62 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2avgA11 TYR 63 H 0.04 0.21 0.02 -0.55 8.29 8.00 2avgA11 TYR 63 HA -0.05 0.18 1.11 -0.75 4.56 5.05 2avgA11 TYR 63 HB2 -0.37 0.09 -0.25 -0.04 3.06 2.49 2avgA11 TYR 63 HB3 -0.17 0.02 -0.05 -0.04 2.98 2.73 2avgA11 TYR 63 HD2 -0.72 0.03 -0.03 -0.04 7.15 6.39 2avgA11 TYR 63 HE2 -0.17 0.03 -0.04 -0.04 6.85 6.63 2avgA11 ASP 64 H 0.05 0.75 0.25 -0.55 8.40 8.90 2avgA11 ASP 64 HA -0.36 0.17 0.82 -0.75 4.63 4.51 2avgA11 ASP 64 HB2 -0.07 0.08 0.07 -0.04 2.71 2.75 2avgA11 ASP 64 HB3 -0.04 -0.06 0.14 -0.04 2.70 2.70 2avgA11 ARG 65 H -0.36 0.25 0.09 -0.55 8.46 7.89 2avgA11 ARG 65 HA 0.16 0.17 0.47 -0.75 4.34 4.38 2avgA11 ARG 65 HB2 -0.25 0.01 0.11 -0.04 1.90 1.73 2avgA11 ARG 65 HB3 -0.02 0.07 -0.02 -0.04 1.80 1.79 2avgA11 ARG 65 HG2 0.32 -0.00 -0.03 -0.04 1.67 1.92 2avgA11 ARG 65 HG3 0.16 0.05 -0.00 -0.04 1.67 1.83 2avgA11 ARG 65 HD2 0.13 -0.09 0.15 -0.04 3.22 3.38 2avgA11 ARG 65 HD3 0.24 0.10 0.00 -0.04 3.22 3.52 2avgA11 ALA 66 H -0.08 0.05 0.06 -0.55 8.40 7.88 2avgA11 ALA 66 HA -0.01 0.20 0.44 -0.75 4.34 4.21 2avgA11 ALA 66 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2avgA11 SER 67 H -0.04 -0.08 -0.38 -0.55 8.46 7.42 2avgA11 SER 67 HA -0.02 0.21 0.61 -0.75 4.49 4.54 2avgA11 SER 67 HB2 -0.02 -0.03 -0.01 -0.04 3.95 3.85 2avgA11 SER 67 HB3 -0.02 0.07 0.05 -0.04 3.93 3.99 2avgA11 LYS 68 H -0.01 -0.10 -0.69 -0.55 8.42 7.06 2avgA11 LYS 68 HA -0.04 0.10 0.32 -0.75 4.32 3.94 2avgA11 LYS 68 HB2 -0.02 0.08 -0.44 -0.04 1.87 1.44 2avgA11 LYS 68 HB3 -0.04 0.20 0.11 -0.04 1.79 2.03 2avgA11 LYS 68 HG2 -0.04 0.10 0.07 -0.04 1.46 1.54 2avgA11 LYS 68 HG3 -0.08 -0.44 0.21 -0.04 1.46 1.11 2avgA11 LYS 68 HD2 -0.02 0.08 -0.05 -0.04 1.69 1.66 2avgA11 LYS 68 HD3 -0.02 -0.10 0.00 -0.04 1.68 1.52 2avgA11 LYS 68 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 2avgA11 LYS 68 HE3 -0.01 0.22 0.10 -0.04 2.99 3.25 2avgA11 VAL 69 H 0.01 0.34 -0.07 -0.55 8.24 7.97 2avgA11 VAL 69 HA -0.08 0.30 0.93 -0.75 4.13 4.52 2avgA11 VAL 69 HB 0.02 -0.11 -0.06 -0.04 2.12 1.93 2avgA11 VAL 69 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 2avgA11 VAL 69 HG23 -0.02 0.07 -0.34 -0.04 0.95 0.62 2avgA11 TYR 70 H -0.08 0.91 0.29 -0.55 8.29 8.85 2avgA11 TYR 70 HA -0.05 0.20 1.15 -0.75 4.56 5.11 2avgA11 TYR 70 HB2 0.11 -0.03 0.25 -0.04 3.06 3.35 2avgA11 TYR 70 HB3 -0.27 0.06 0.13 -0.04 2.98 2.86 2avgA11 TYR 70 HD2 0.15 0.02 -0.29 -0.04 7.15 6.99 2avgA11 TYR 70 HE2 0.10 -0.02 -0.13 -0.04 6.85 6.76 2avgA11 LEU 71 H 0.01 0.32 -0.02 -0.55 8.37 8.13 2avgA11 LEU 71 HA 0.12 0.32 0.99 -0.75 4.35 5.02 2avgA11 LEU 71 HB2 0.04 -0.01 -0.12 -0.04 1.64 1.51 2avgA11 LEU 71 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 2avgA11 LEU 71 HG 0.03 -0.06 -0.33 -0.04 1.64 1.24 2avgA11 LEU 71 HD13 0.08 0.07 -0.39 -0.04 0.93 0.65 2avgA11 LEU 71 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 2avgA11 PHE 72 H 0.43 0.73 0.35 -0.55 8.34 9.30 2avgA11 PHE 72 HA 0.12 0.19 1.02 -0.75 4.62 5.19 2avgA11 PHE 72 HB2 0.73 -0.02 0.21 -0.04 3.15 4.03 2avgA11 PHE 72 HB3 0.30 0.01 -0.01 -0.04 3.06 3.32 2avgA11 PHE 72 HD2 0.23 0.11 -0.06 -0.04 7.28 7.52 2avgA11 PHE 72 HE2 0.20 0.00 -0.03 -0.04 7.38 7.51 2avgA11 PHE 72 HZ 0.18 0.03 -0.00 -0.04 7.32 7.48 2avgA11 GLU 73 H 0.03 0.41 0.07 -0.55 8.60 8.57 2avgA11 GLU 73 HA -0.05 0.15 0.95 -0.75 4.29 4.59 2avgA11 GLU 73 HB2 -0.28 -0.09 0.02 -0.04 2.09 1.71 2avgA11 GLU 73 HB3 -0.50 0.07 -0.13 -0.04 1.99 1.39 2avgA11 GLU 73 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.16 2avgA11 GLU 73 HG3 -0.01 0.04 -0.17 -0.04 2.34 2.16 2avgA11 LEU 74 H -0.12 0.79 0.35 -0.55 8.37 8.84 2avgA11 LEU 74 HA -0.27 0.35 1.08 -0.75 4.35 4.76 2avgA11 LEU 74 HB2 0.07 -0.10 0.26 -0.04 1.64 1.83 2avgA11 LEU 74 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.44 2avgA11 LEU 74 HG -0.14 -0.01 -0.10 -0.04 1.64 1.35 2avgA11 LEU 74 HD13 -0.48 0.01 -0.13 -0.04 0.93 0.29 2avgA11 LEU 74 HD23 -1.10 -0.03 -0.33 -0.04 0.89 -0.62 2avgA11 HIS 75 H -0.14 0.77 0.23 -0.55 8.41 8.73 2avgA11 HIS 75 HA -0.12 0.19 1.06 -0.75 4.63 5.01 2avgA11 HIS 75 HB2 -0.10 -0.03 0.21 -0.04 3.26 3.30 2avgA11 HIS 75 HB3 -0.09 0.02 0.06 -0.04 3.20 3.14 2avgA11 HIS 75 HD2 -0.10 0.12 -0.07 -0.04 6.97 6.88 2avgA11 HIS 75 HE1 -0.21 -0.01 -0.08 -0.04 7.75 7.40 2avgA11 ILE 76 H -0.07 0.55 0.10 -0.55 8.25 8.28 2avgA11 ILE 76 HA 0.04 0.39 1.17 -0.75 4.18 5.03 2avgA11 ILE 76 HB -0.15 -0.01 0.05 -0.04 1.89 1.74 2avgA11 ILE 76 HG12 0.04 -0.03 -0.16 -0.04 1.49 1.30 2avgA11 ILE 76 HG13 -0.05 -0.15 -0.47 -0.04 1.21 0.49 2avgA11 ILE 76 HG23 0.20 -0.02 -0.16 -0.04 0.93 0.91 2avgA11 ILE 76 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 2avgA11 THR 77 H 0.06 0.69 0.28 -0.55 8.28 8.77 2avgA11 THR 77 HA 0.01 -0.12 1.08 -0.75 4.39 4.60 2avgA11 THR 77 HB 0.01 0.14 0.12 -0.04 4.32 4.55 2avgA11 THR 77 HG23 -0.02 -0.03 -0.17 -0.04 1.22 0.96 2avgA11 ASP 78 H 0.03 0.38 -0.04 -0.55 8.40 8.22 2avgA11 ASP 78 HA 0.03 -0.21 0.28 -0.75 4.63 3.98 2avgA11 ASP 78 HB2 0.05 0.22 0.08 -0.04 2.71 3.02 2avgA11 ASP 78 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 2avgA11 ALA 79 H 0.07 0.00 -0.12 -0.55 8.40 7.80 2avgA11 ALA 79 HA 0.25 0.06 0.23 -0.75 4.34 4.12 2avgA11 ALA 79 HB3 0.19 0.01 -0.13 -0.04 1.41 1.44 2avgA11 GLN 80 H -0.28 0.09 0.12 -0.55 8.47 7.86 2avgA11 GLN 80 HA -0.22 0.14 0.48 -0.75 4.36 4.00 2avgA11 GLN 80 HB2 -0.69 0.05 0.10 -0.04 2.15 1.56 2avgA11 GLN 80 HB3 -2.26 -0.12 0.07 -0.04 2.02 -0.33 2avgA11 GLN 80 HG2 -0.47 -0.05 -0.13 -0.04 2.40 1.71 2avgA11 GLN 80 HG3 -0.24 0.26 -0.31 -0.04 2.39 2.05 2avgA11 GLN 80 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.82 2avgA11 GLN 80 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2avgA11 PRO 81 HA 0.03 0.00 0.48 -0.51 4.44 4.44 2avgA11 PRO 81 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 2avgA11 PRO 81 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2avgA11 PRO 81 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2avgA11 PRO 81 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2avgA11 PRO 81 HD2 -0.11 0.10 0.22 -0.04 3.68 3.84 2avgA11 PRO 81 HD3 -0.06 0.19 0.18 -0.04 3.65 3.92 2avgA11 ALA 82 H 0.06 0.20 0.21 -0.55 8.40 8.32 2avgA11 ALA 82 HA 0.09 0.02 0.35 -0.75 4.34 4.05 2avgA11 ALA 82 HB3 0.08 0.08 0.09 -0.04 1.41 1.62 2avgA11 PHE 83 H 0.22 0.20 -0.38 -0.55 8.34 7.82 2avgA11 PHE 83 HA 0.16 0.13 0.38 -0.75 4.62 4.53 2avgA11 PHE 83 HB2 0.07 0.67 0.07 -0.04 3.15 3.92 2avgA11 PHE 83 HB3 0.07 -0.13 -0.08 -0.04 3.06 2.89 2avgA11 PHE 83 HD2 0.10 0.02 -0.01 -0.04 7.28 7.35 2avgA11 PHE 83 HE2 -0.10 0.05 -0.06 -0.04 7.38 7.23 2avgA11 PHE 83 HZ -0.12 0.04 -0.05 -0.04 7.32 7.15 2avgA11 THR 84 H 0.18 -0.04 -0.18 -0.55 8.28 7.68 2avgA11 THR 84 HA 0.10 0.43 0.53 -0.75 4.39 4.70 2avgA11 THR 84 HB 0.10 0.09 0.08 -0.04 4.32 4.55 2avgA11 THR 84 HG23 0.06 -0.00 -0.11 -0.04 1.22 1.13 2avgA11 GLY 85 H 0.16 0.57 0.16 -0.55 8.43 8.78 2avgA11 GLY 85 HA2 -0.29 -0.08 0.17 -0.51 4.01 3.30 2avgA11 GLY 85 HA3 0.40 0.05 0.36 -0.51 4.01 4.32 2avgA11 GLY 86 H -0.18 0.16 -0.10 -0.55 8.43 7.76 2avgA11 GLY 86 HA2 -0.06 0.11 0.61 -0.51 4.01 4.16 2avgA11 GLY 86 HA3 -0.05 0.10 0.17 -0.51 4.01 3.72 2avgA11 TYR 87 H 0.01 0.56 -0.40 -0.55 8.29 7.90 2avgA11 TYR 87 HA -0.19 0.22 0.45 -0.75 4.56 4.29 2avgA11 TYR 87 HB2 -1.00 0.15 0.12 -0.04 3.06 2.29 2avgA11 TYR 87 HB3 -0.25 -0.00 0.00 -0.04 2.98 2.69 2avgA11 TYR 87 HD2 -0.07 0.27 -0.08 -0.04 7.15 7.24 2avgA11 TYR 87 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.75 2avgA11 ARG 88 H 0.06 0.33 0.13 -0.55 8.46 8.43 2avgA11 ARG 88 HA -0.33 0.40 1.13 -0.75 4.34 4.78 2avgA11 ARG 88 HB2 -0.15 -0.03 0.10 -0.04 1.90 1.78 2avgA11 ARG 88 HB3 -0.17 -0.02 -0.08 -0.04 1.80 1.49 2avgA11 ARG 88 HG2 -0.19 -0.04 -0.20 -0.04 1.67 1.20 2avgA11 ARG 88 HG3 -0.15 0.13 -0.48 -0.04 1.67 1.13 2avgA11 ARG 88 HD2 -0.66 0.04 -0.08 -0.04 3.22 2.48 2avgA11 ARG 88 HD3 -0.28 -0.04 -0.10 -0.04 3.22 2.75 2avgA11 CYS 89 H 0.05 0.58 0.27 -0.55 8.50 8.85 2avgA11 CYS 89 HA -0.45 0.18 0.97 -0.75 4.58 4.52 2avgA11 CYS 89 HB2 -0.11 0.02 0.04 -0.04 2.97 2.87 2avgA11 CYS 89 HB3 -0.09 -0.05 0.09 -0.04 2.97 2.88 2avgA11 GLU 90 H -0.33 0.74 0.31 -0.55 8.60 8.77 2avgA11 GLU 90 HA -0.32 0.21 1.15 -0.75 4.29 4.58 2avgA11 GLU 90 HB2 -0.17 0.02 0.19 -0.04 2.09 2.10 2avgA11 GLU 90 HB3 -0.24 0.01 0.02 -0.04 1.99 1.75 2avgA11 GLU 90 HG2 -0.14 -0.02 -0.13 -0.04 2.34 2.01 2avgA11 GLU 90 HG3 -0.15 -0.05 -0.59 -0.04 2.34 1.51 2avgA11 VAL 91 H -0.44 0.56 0.29 -0.55 8.24 8.10 2avgA11 VAL 91 HA -0.22 0.36 1.23 -0.75 4.13 4.75 2avgA11 VAL 91 HB -0.14 -0.03 -0.13 -0.04 2.12 1.79 2avgA11 VAL 91 HG13 -0.21 -0.00 -0.08 -0.04 0.97 0.63 2avgA11 VAL 91 HG23 -0.07 -0.01 -0.41 -0.04 0.95 0.42 2avgA11 SER 92 H -0.14 0.64 0.20 -0.55 8.46 8.62 2avgA11 SER 92 HA -0.17 0.18 1.05 -0.75 4.49 4.79 2avgA11 SER 92 HB2 -0.11 0.01 -0.13 -0.04 3.95 3.69 2avgA11 SER 92 HB3 -0.03 -0.00 0.20 -0.04 3.93 4.05 2avgA11 THR 93 H -0.02 0.53 0.22 -0.55 8.28 8.47 2avgA11 THR 93 HA 0.02 0.23 0.84 -0.75 4.39 4.73 2avgA11 THR 93 HB 0.01 -0.13 0.15 -0.04 4.32 4.30 2avgA11 THR 93 HG23 -0.01 0.06 -0.14 -0.04 1.22 1.09 2avgA11 LYS 94 H 0.02 0.17 0.15 -0.55 8.42 8.21 2avgA11 LYS 94 HA 0.02 0.07 0.35 -0.75 4.32 4.01 2avgA11 LYS 94 HB2 0.01 0.09 -0.01 -0.04 1.87 1.92 2avgA11 LYS 94 HB3 0.02 -0.07 0.22 -0.04 1.79 1.92 2avgA11 LYS 94 HG2 0.01 0.25 0.16 -0.04 1.46 1.84 2avgA11 LYS 94 HG3 0.02 -0.02 0.18 -0.04 1.46 1.59 2avgA11 LYS 94 HD2 0.01 0.12 0.01 -0.04 1.69 1.78 2avgA11 LYS 94 HD3 0.02 -0.65 -0.03 -0.04 1.68 0.98 2avgA11 LYS 94 HE2 0.01 -0.14 -0.08 -0.04 2.99 2.74 2avgA11 LYS 94 HE3 0.01 0.15 -0.15 -0.04 2.99 2.96 2avgA11 ASP 95 H 0.03 -0.33 -0.41 -0.55 8.40 7.14 2avgA11 ASP 95 HA 0.04 0.19 0.48 -0.75 4.63 4.59 2avgA11 ASP 95 HB2 0.01 0.02 -0.44 -0.04 2.71 2.26 2avgA11 ASP 95 HB3 0.01 -0.18 -0.00 -0.04 2.70 2.49 2avgA11 LYS 96 H 0.03 -0.20 -0.06 -0.55 8.42 7.64 2avgA11 LYS 96 HA 0.03 0.21 1.03 -0.75 4.32 4.83 2avgA11 LYS 96 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 2avgA11 LYS 96 HB3 -0.02 0.03 0.00 -0.04 1.79 1.76 2avgA11 LYS 96 HG2 0.01 0.13 0.15 -0.04 1.46 1.70 2avgA11 LYS 96 HG3 -0.00 -0.16 0.15 -0.04 1.46 1.40 2avgA11 LYS 96 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 2avgA11 LYS 96 HD3 -0.01 0.15 0.10 -0.04 1.68 1.88 2avgA11 LYS 96 HE2 0.01 -0.79 0.26 -0.04 2.99 2.42 2avgA11 LYS 96 HE3 0.01 0.12 0.07 -0.04 2.99 3.14 2avgA11 PHE 97 H 0.07 0.23 0.18 -0.55 8.34 8.28 2avgA11 PHE 97 HA -0.12 0.31 1.10 -0.75 4.62 5.16 2avgA11 PHE 97 HB2 -0.07 0.01 -0.20 -0.04 3.15 2.85 2avgA11 PHE 97 HB3 -0.09 -0.01 0.09 -0.04 3.06 3.02 2avgA11 PHE 97 HD2 -0.09 -0.03 -0.15 -0.04 7.28 6.96 2avgA11 PHE 97 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 2avgA11 PHE 97 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.11 2avgA11 ASP 98 H -0.69 0.54 0.27 -0.55 8.40 7.97 2avgA11 ASP 98 HA -0.36 0.15 0.82 -0.75 4.63 4.49 2avgA11 ASP 98 HB2 -0.84 -0.04 -0.08 -0.04 2.71 1.71 2avgA11 ASP 98 HB3 -1.97 0.07 -0.05 -0.04 2.70 0.72 2avgA11 CYS 99 H -0.41 0.25 0.22 -0.55 8.50 8.01 2avgA11 CYS 99 HA -0.31 0.37 0.89 -0.75 4.58 4.79 2avgA11 CYS 99 HB2 -0.10 0.04 -0.02 -0.04 2.97 2.84 2avgA11 CYS 99 HB3 -0.20 0.02 -0.00 -0.04 2.97 2.74 2avgA11 SER 100 H 0.09 0.71 0.32 -0.55 8.46 9.04 2avgA11 SER 100 HA 0.23 0.15 1.03 -0.75 4.49 5.15 2avgA11 SER 100 HB2 0.29 0.14 -0.00 -0.04 3.95 4.34 2avgA11 SER 100 HB3 0.69 -0.01 -0.10 -0.04 3.93 4.47 2avgA11 ASN 101 H 0.16 0.18 0.15 -0.55 8.53 8.47 2avgA11 ASN 101 HA -0.16 0.29 1.00 -0.75 4.76 5.13 2avgA11 ASN 101 HB2 -0.04 0.01 -0.04 -0.04 2.88 2.77 2avgA11 ASN 101 HB3 -0.02 0.00 -0.05 -0.04 2.79 2.67 2avgA11 ASN 101 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2avgA11 ASN 101 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 2avgA11 PHE 102 H -0.54 0.58 0.09 -0.55 8.34 7.91 2avgA11 PHE 102 HA 0.03 0.01 0.74 -0.75 4.62 4.65 2avgA11 PHE 102 HB2 -0.10 0.18 -0.53 -0.04 3.15 2.66 2avgA11 PHE 102 HB3 -0.01 0.16 -0.33 -0.04 3.06 2.84 2avgA11 PHE 102 HD2 -0.79 -0.06 -0.45 -0.04 7.28 5.93 2avgA11 PHE 102 HE2 -0.13 -0.10 -0.08 -0.04 7.38 7.03 2avgA11 PHE 102 HZ 0.08 -0.09 -0.18 -0.04 7.32 7.10 2avgA11 ASN 103 H 0.16 0.07 0.09 -0.55 8.53 8.31 2avgA11 ASN 103 HA 0.11 0.62 0.59 -0.75 4.76 5.33 2avgA11 ASN 103 HB2 0.10 -0.07 -0.02 -0.04 2.88 2.85 2avgA11 ASN 103 HB3 0.09 -0.01 -0.25 -0.04 2.79 2.57 2avgA11 ASN 103 HD21 0.06 -0.03 -0.07 -0.04 7.03 6.95 2avgA11 ASN 103 HD22 0.04 0.04 -0.10 -0.04 7.74 7.68 2avgA11 LEU 104 H 0.21 0.27 0.10 -0.55 8.37 8.41 2avgA11 LEU 104 HA 0.20 0.51 1.05 -0.75 4.35 5.36 2avgA11 LEU 104 HB2 0.33 0.13 -0.04 -0.04 1.64 2.02 2avgA11 LEU 104 HB3 0.43 -0.10 0.20 -0.04 1.64 2.13 2avgA11 LEU 104 HG 0.15 -0.01 -0.61 -0.04 1.64 1.13 2avgA11 LEU 104 HD13 0.09 0.03 -0.19 -0.04 0.93 0.82 2avgA11 LEU 104 HD23 0.31 -0.04 -0.08 -0.04 0.89 1.04 2avgA11 THR 105 H 0.09 0.85 0.35 -0.55 8.28 9.02 2avgA11 THR 105 HA -0.02 0.05 0.82 -0.75 4.39 4.49 2avgA11 THR 105 HB 0.01 -0.05 0.25 -0.04 4.32 4.50 2avgA11 THR 105 HG23 -0.19 0.02 -0.07 -0.04 1.22 0.94 2avgA11 VAL 106 H -0.01 0.11 0.19 -0.55 8.24 7.98 2avgA11 VAL 106 HA -0.02 0.35 0.67 -0.75 4.13 4.38 2avgA11 VAL 106 HB 0.13 -0.01 -0.11 -0.04 2.12 2.08 2avgA11 VAL 106 HG13 0.09 0.05 0.27 -0.04 0.97 1.34 2avgA11 VAL 106 HG23 0.05 0.05 -0.56 -0.04 0.95 0.45 2avgA11 HIS 107 H 0.03 0.99 0.46 -0.55 8.41 9.35 2avgA11 HIS 107 HA 0.04 0.09 0.85 -0.75 4.63 4.85 2avgA11 HIS 107 HB2 0.03 0.02 0.06 -0.04 3.26 3.33 2avgA11 HIS 107 HB3 0.03 -0.00 -0.05 -0.04 3.20 3.14 2avgA11 HIS 107 HD2 0.04 -0.01 -0.18 -0.04 6.97 6.78 2avgA11 HIS 107 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.67 2avgA11 GLU 108 H 0.07 0.20 0.12 -0.55 8.60 8.45 2avgA11 GLU 108 HA 0.05 0.04 0.71 -0.75 4.29 4.34 2avgA11 GLU 108 HB2 0.03 -0.05 0.17 -0.04 2.09 2.20 2avgA11 GLU 108 HB3 0.04 -0.05 0.27 -0.04 1.99 2.21 2avgA11 GLU 108 HG2 0.02 0.04 -0.14 -0.04 2.34 2.22 2avgA11 GLU 108 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 2avgA11 ALA 109 H 0.05 0.25 0.19 -0.55 8.40 8.35 2avgA11 ALA 109 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2avgA11 ALA 109 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 2avgA11 MET 110 H 0.02 0.14 0.05 -0.55 8.47 8.13 2avgA11 MET 110 HA 0.02 0.16 0.34 -0.75 4.52 4.29 2avgA11 MET 110 HB2 0.03 0.09 -0.17 -0.04 2.15 2.05 2avgA11 MET 110 HB3 0.02 0.01 -0.01 -0.04 2.03 2.00 2avgA11 MET 110 HG2 0.01 -0.00 0.05 -0.04 2.63 2.66 2avgA11 MET 110 HG3 0.02 0.03 0.08 -0.04 2.56 2.65 2avgA11 MET 110 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06