============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 8 0.840 66.373 15.891 28.133 -99.200 -91.000 PHE 32 1.000 53.203 16.726 23.243 -99.200 -91.000 PHE 33 1.000 54.065 18.838 33.955 -99.200 -91.000 TRP 36 1.040 49.372 25.718 33.055 -99.200 -91.000 TRP6 36 1.020 47.582 24.799 31.813 -99.200 -91.000 PHE 54 1.000 57.593 -1.400 31.110 -99.200 -91.000 TYR 75 0.840 54.804 15.542 17.972 -99.200 -91.000 PHE 83 1.000 50.337 10.424 28.995 -99.200 -91.000 PHE 85 1.000 52.031 6.062 24.299 -99.200 -91.000 PHE 95 1.000 46.635 7.296 26.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwaA1 ALA -4 HA -0.01 -0.08 0.11 -0.75 4.34 3.61 1xwaA1 ALA -4 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 1xwaA1 ALA -3 H -0.01 0.07 0.08 -0.55 8.40 7.99 1xwaA1 ALA -3 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 1xwaA1 ALA -3 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1xwaA1 ALA -2 H -0.01 -0.08 -0.22 -0.55 8.40 7.55 1xwaA1 ALA -2 HA -0.01 0.14 0.05 -0.75 4.34 3.77 1xwaA1 ALA -2 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.35 1xwaA1 ALA -1 H -0.01 0.11 0.05 -0.55 8.40 8.00 1xwaA1 ALA -1 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1xwaA1 ALA -1 HB3 -0.01 0.06 0.20 -0.04 1.41 1.63 1xwaA1 ALA 0 H -0.01 0.29 0.03 -0.55 8.40 8.17 1xwaA1 ALA 0 HA -0.01 0.09 0.35 -0.75 4.34 4.02 1xwaA1 ALA 0 HB3 -0.03 0.00 0.22 -0.04 1.41 1.56 1xwaA1 MET 1 H 0.00 0.24 0.08 -0.55 8.47 8.25 1xwaA1 MET 1 HA 0.01 0.17 0.71 -0.75 4.52 4.66 1xwaA1 MET 1 HB2 0.01 -0.00 0.04 -0.04 2.15 2.17 1xwaA1 MET 1 HB3 0.01 0.04 0.23 -0.04 2.03 2.27 1xwaA1 MET 1 HG2 0.01 0.05 0.05 -0.04 2.63 2.70 1xwaA1 MET 1 HG3 0.00 -0.00 -0.03 -0.04 2.56 2.49 1xwaA1 MET 1 HE3 -0.00 0.06 -0.17 -0.04 2.10 1.94 1xwaA1 VAL 2 H -0.01 -0.03 -0.51 -0.55 8.24 7.14 1xwaA1 VAL 2 HA -0.01 0.30 0.64 -0.75 4.13 4.30 1xwaA1 VAL 2 HB -0.07 0.00 0.09 -0.04 2.12 2.10 1xwaA1 VAL 2 HG13 -0.12 -0.02 -0.27 -0.04 0.97 0.53 1xwaA1 VAL 2 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 1xwaA1 TYR 3 H 0.10 0.51 0.26 -0.55 8.29 8.61 1xwaA1 TYR 3 HA -0.06 0.09 0.64 -0.75 4.56 4.48 1xwaA1 TYR 3 HB2 -0.04 0.05 -0.01 -0.04 3.06 3.03 1xwaA1 TYR 3 HB3 -0.05 0.06 0.13 -0.04 2.98 3.08 1xwaA1 TYR 3 HD2 -0.04 -0.02 -0.16 -0.04 7.15 6.89 1xwaA1 TYR 3 HE2 -0.03 -0.10 -0.12 -0.04 6.85 6.56 1xwaA1 GLN 4 H -0.58 0.19 0.14 -0.55 8.47 7.68 1xwaA1 GLN 4 HA -0.28 0.18 0.96 -0.75 4.36 4.47 1xwaA1 GLN 4 HB2 -0.26 0.00 0.04 -0.04 2.15 1.90 1xwaA1 GLN 4 HB3 -0.32 -0.02 0.14 -0.04 2.02 1.79 1xwaA1 GLN 4 HG2 -0.18 0.19 -0.20 -0.04 2.40 2.17 1xwaA1 GLN 4 HG3 -0.19 -0.02 -0.09 -0.04 2.39 2.06 1xwaA1 GLN 4 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.83 1xwaA1 GLN 4 HE22 -0.07 0.10 -0.03 -0.04 7.69 7.65 1xwaA1 VAL 5 H -0.17 0.37 0.20 -0.55 8.24 8.10 1xwaA1 VAL 5 HA 0.07 0.05 0.35 -0.75 4.13 3.84 1xwaA1 VAL 5 HB 0.06 -0.10 -0.04 -0.04 2.12 1.99 1xwaA1 VAL 5 HG13 0.06 0.05 -0.05 -0.04 0.97 0.98 1xwaA1 VAL 5 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.70 1xwaA1 LYS 6 H 0.05 0.06 0.18 -0.55 8.42 8.16 1xwaA1 LYS 6 HA -0.03 0.22 0.75 -0.75 4.32 4.50 1xwaA1 LYS 6 HB2 0.04 -0.08 0.10 -0.04 1.87 1.89 1xwaA1 LYS 6 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1xwaA1 LYS 6 HG2 -0.05 0.08 -0.03 -0.04 1.46 1.42 1xwaA1 LYS 6 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1xwaA1 LYS 6 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1xwaA1 LYS 6 HD3 0.01 0.04 0.01 -0.04 1.68 1.71 1xwaA1 LYS 6 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1xwaA1 LYS 6 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 1xwaA1 ASP 7 H 0.04 0.13 0.13 -0.55 8.40 8.15 1xwaA1 ASP 7 HA 0.03 0.21 0.53 -0.75 4.63 4.64 1xwaA1 ASP 7 HB2 0.03 -0.05 0.19 -0.04 2.71 2.83 1xwaA1 ASP 7 HB3 0.02 0.28 -0.13 -0.04 2.70 2.83 1xwaA1 LYS 8 H 0.04 0.24 0.15 -0.55 8.42 8.30 1xwaA1 LYS 8 HA 0.07 0.12 0.39 -0.75 4.32 4.14 1xwaA1 LYS 8 HB2 0.06 -0.01 0.08 -0.04 1.87 1.97 1xwaA1 LYS 8 HB3 0.04 0.02 0.10 -0.04 1.79 1.91 1xwaA1 LYS 8 HG2 0.05 0.03 -0.16 -0.04 1.46 1.34 1xwaA1 LYS 8 HG3 0.08 0.01 0.03 -0.04 1.46 1.55 1xwaA1 LYS 8 HD2 0.04 0.08 -0.04 -0.04 1.69 1.73 1xwaA1 LYS 8 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 1xwaA1 LYS 8 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1xwaA1 LYS 8 HE3 0.02 0.07 -0.03 -0.04 2.99 3.02 1xwaA1 ALA 9 H 0.03 0.10 -0.10 -0.55 8.40 7.89 1xwaA1 ALA 9 HA 0.03 0.15 0.44 -0.75 4.34 4.21 1xwaA1 ALA 9 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1xwaA1 ASP 10 H 0.04 -0.01 -0.30 -0.55 8.40 7.58 1xwaA1 ASP 10 HA 0.03 0.13 0.39 -0.75 4.63 4.43 1xwaA1 ASP 10 HB2 0.06 0.06 0.10 -0.04 2.71 2.88 1xwaA1 ASP 10 HB3 0.06 -0.17 0.21 -0.04 2.70 2.76 1xwaA1 LEU 11 H 0.05 0.42 -0.19 -0.55 8.37 8.10 1xwaA1 LEU 11 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1xwaA1 LEU 11 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1xwaA1 LEU 11 HB3 0.06 0.09 0.17 -0.04 1.64 1.92 1xwaA1 LEU 11 HG 0.06 0.04 -0.32 -0.04 1.64 1.38 1xwaA1 LEU 11 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1xwaA1 LEU 11 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 1xwaA1 ASP 12 H 0.04 0.58 -0.07 -0.55 8.40 8.41 1xwaA1 ASP 12 HA 0.04 0.03 0.37 -0.75 4.63 4.31 1xwaA1 ASP 12 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 1xwaA1 ASP 12 HB3 0.02 -0.01 0.03 -0.04 2.70 2.71 1xwaA1 GLY 13 H 0.01 0.48 -0.25 -0.55 8.43 8.13 1xwaA1 GLY 13 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1xwaA1 GLY 13 HA3 -0.01 0.03 0.29 -0.51 4.01 3.80 1xwaA1 GLN 14 H -0.01 0.39 -0.28 -0.55 8.47 8.03 1xwaA1 GLN 14 HA -0.09 0.03 0.45 -0.75 4.36 3.99 1xwaA1 GLN 14 HB2 -0.01 0.09 0.17 -0.04 2.15 2.37 1xwaA1 GLN 14 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1xwaA1 GLN 14 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.26 1xwaA1 GLN 14 HG3 -0.06 0.03 -0.06 -0.04 2.39 2.25 1xwaA1 GLN 14 HE21 -0.35 -0.00 -0.02 -0.04 6.97 6.55 1xwaA1 GLN 14 HE22 -0.17 0.04 -0.02 -0.04 7.69 7.50 1xwaA1 LEU 15 H 0.00 0.57 -0.10 -0.55 8.37 8.29 1xwaA1 LEU 15 HA -0.00 0.05 0.36 -0.75 4.35 4.00 1xwaA1 LEU 15 HB2 0.02 0.13 0.14 -0.04 1.64 1.88 1xwaA1 LEU 15 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 1xwaA1 LEU 15 HG 0.02 0.16 -0.05 -0.04 1.64 1.73 1xwaA1 LEU 15 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 1xwaA1 LEU 15 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1xwaA1 THR 16 H -0.00 0.42 -0.16 -0.55 8.28 7.99 1xwaA1 THR 16 HA 0.00 0.05 0.40 -0.75 4.39 4.09 1xwaA1 THR 16 HB -0.00 -0.03 0.05 -0.04 4.32 4.29 1xwaA1 THR 16 HG23 0.01 0.07 0.06 -0.04 1.22 1.31 1xwaA1 LYS 17 H -0.03 0.40 -0.23 -0.55 8.42 8.01 1xwaA1 LYS 17 HA -0.02 -0.00 0.39 -0.75 4.32 3.93 1xwaA1 LYS 17 HB2 -0.06 0.11 0.13 -0.04 1.87 2.01 1xwaA1 LYS 17 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 1xwaA1 LYS 17 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1xwaA1 LYS 17 HG3 -0.05 0.23 0.10 -0.04 1.46 1.70 1xwaA1 LYS 17 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1xwaA1 LYS 17 HD3 -0.06 -0.07 -0.01 -0.04 1.68 1.50 1xwaA1 LYS 17 HE2 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1xwaA1 LYS 17 HE3 -0.12 0.06 -0.01 -0.04 2.99 2.88 1xwaA1 ALA 18 H -0.02 0.33 -0.46 -0.55 8.40 7.71 1xwaA1 ALA 18 HA -0.01 0.00 0.35 -0.75 4.34 3.92 1xwaA1 ALA 18 HB3 -0.00 0.05 -0.00 -0.04 1.41 1.42 1xwaA1 SER 19 H -0.00 0.36 -0.50 -0.55 8.46 7.77 1xwaA1 SER 19 HA 0.00 0.04 0.37 -0.75 4.49 4.15 1xwaA1 SER 19 HB2 -0.00 0.09 -0.08 -0.04 3.95 3.92 1xwaA1 SER 19 HB3 0.00 0.11 0.09 -0.04 3.93 4.09 1xwaA1 GLY 20 H 0.01 0.15 0.32 -0.55 8.43 8.36 1xwaA1 GLY 20 HA2 0.01 0.10 0.90 -0.51 4.01 4.51 1xwaA1 GLY 20 HA3 0.01 -0.04 0.36 -0.51 4.01 3.83 1xwaA1 LYS 21 H 0.01 0.39 0.13 -0.55 8.42 8.40 1xwaA1 LYS 21 HA 0.02 0.03 0.48 -0.75 4.32 4.09 1xwaA1 LYS 21 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 1xwaA1 LYS 21 HB3 0.02 0.05 -0.27 -0.04 1.79 1.55 1xwaA1 LYS 21 HG2 0.02 -0.01 0.01 -0.04 1.46 1.45 1xwaA1 LYS 21 HG3 0.01 -0.11 0.11 -0.04 1.46 1.43 1xwaA1 LYS 21 HD2 0.02 -0.01 -0.36 -0.04 1.69 1.31 1xwaA1 LYS 21 HD3 0.02 0.07 -0.10 -0.04 1.68 1.63 1xwaA1 LYS 21 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1xwaA1 LYS 21 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1xwaA1 LEU 22 H 0.02 0.46 0.39 -0.55 8.37 8.69 1xwaA1 LEU 22 HA 0.04 0.13 0.67 -0.75 4.35 4.44 1xwaA1 LEU 22 HB2 0.02 0.15 0.20 -0.04 1.64 1.97 1xwaA1 LEU 22 HB3 0.02 -0.02 0.21 -0.04 1.64 1.80 1xwaA1 LEU 22 HG 0.13 -0.08 -0.33 -0.04 1.64 1.32 1xwaA1 LEU 22 HD13 0.12 0.05 -0.01 -0.04 0.93 1.05 1xwaA1 LEU 22 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1xwaA1 VAL 23 H 0.05 0.80 0.46 -0.55 8.24 9.00 1xwaA1 VAL 23 HA -0.00 0.24 1.06 -0.75 4.13 4.67 1xwaA1 VAL 23 HB 0.01 -0.11 0.13 -0.04 2.12 2.10 1xwaA1 VAL 23 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1xwaA1 VAL 23 HG23 0.01 0.06 -0.12 -0.04 0.95 0.85 1xwaA1 VAL 24 H -0.05 0.66 0.32 -0.55 8.24 8.62 1xwaA1 VAL 24 HA -0.36 0.21 0.99 -0.75 4.13 4.22 1xwaA1 VAL 24 HB -0.08 -0.09 0.13 -0.04 2.12 2.04 1xwaA1 VAL 24 HG13 -0.34 -0.02 -0.23 -0.04 0.97 0.34 1xwaA1 VAL 24 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 1xwaA1 LEU 25 H -0.31 0.93 0.34 -0.55 8.37 8.79 1xwaA1 LEU 25 HA -0.30 0.20 0.88 -0.75 4.35 4.37 1xwaA1 LEU 25 HB2 -0.26 -0.06 0.26 -0.04 1.64 1.54 1xwaA1 LEU 25 HB3 -0.70 -0.06 -0.01 -0.04 1.64 0.83 1xwaA1 LEU 25 HG -0.19 0.09 -0.08 -0.04 1.64 1.43 1xwaA1 LEU 25 HD13 -0.51 -0.02 -0.08 -0.04 0.93 0.28 1xwaA1 LEU 25 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 1xwaA1 ASP 26 H -0.31 0.74 0.32 -0.55 8.40 8.60 1xwaA1 ASP 26 HA -0.31 0.23 0.95 -0.75 4.63 4.75 1xwaA1 ASP 26 HB2 0.11 0.03 -0.10 -0.04 2.71 2.71 1xwaA1 ASP 26 HB3 -0.12 0.05 0.06 -0.04 2.70 2.65 1xwaA1 PHE 27 H -0.16 0.68 0.27 -0.55 8.34 8.57 1xwaA1 PHE 27 HA -0.13 0.20 0.78 -0.75 4.62 4.73 1xwaA1 PHE 27 HB2 -0.24 -0.03 0.31 -0.04 3.15 3.15 1xwaA1 PHE 27 HB3 -0.14 -0.03 0.07 -0.04 3.06 2.92 1xwaA1 PHE 27 HD2 -0.17 0.11 -0.04 -0.04 7.28 7.13 1xwaA1 PHE 27 HE2 -0.23 -0.04 -0.22 -0.04 7.38 6.85 1xwaA1 PHE 27 HZ -0.79 0.02 -0.13 -0.04 7.32 6.39 1xwaA1 PHE 28 H 0.04 0.57 0.34 -0.55 8.34 8.74 1xwaA1 PHE 28 HA -0.22 0.10 0.74 -0.75 4.62 4.49 1xwaA1 PHE 28 HB2 -0.17 0.09 -0.22 -0.04 3.15 2.80 1xwaA1 PHE 28 HB3 -0.17 -0.00 -0.12 -0.04 3.06 2.73 1xwaA1 PHE 28 HD2 -0.14 -0.03 -0.25 -0.04 7.28 6.82 1xwaA1 PHE 28 HE2 -0.10 0.00 -0.22 -0.04 7.38 7.02 1xwaA1 PHE 28 HZ -0.09 0.05 -0.11 -0.04 7.32 7.13 1xwaA1 ALA 29 H -1.51 0.40 0.17 -0.55 8.40 6.91 1xwaA1 ALA 29 HA -0.62 0.03 0.64 -0.75 4.34 3.64 1xwaA1 ALA 29 HB3 -1.61 0.04 -0.00 -0.04 1.41 -0.20 1xwaA1 THR 30 H -0.42 0.18 0.12 -0.55 8.28 7.61 1xwaA1 THR 30 HA -0.38 0.15 0.43 -0.75 4.39 3.84 1xwaA1 THR 30 HB 0.04 0.09 0.07 -0.04 4.32 4.48 1xwaA1 THR 30 HG23 0.18 0.01 0.02 -0.04 1.22 1.39 1xwaA1 TRP 31 H -0.84 -0.03 -0.30 -0.55 7.97 6.26 1xwaA1 TRP 31 HA -0.07 0.24 0.67 -0.75 4.62 4.71 1xwaA1 TRP 31 HB2 -0.06 0.05 0.09 -0.04 3.23 3.27 1xwaA1 TRP 31 HB3 -0.05 0.04 0.02 -0.04 3.23 3.20 1xwaA1 TRP 31 HD1 -0.06 0.01 -0.00 -0.04 7.22 7.13 1xwaA1 TRP 31 HE1 -0.06 -0.00 -0.01 -0.04 10.20 10.09 1xwaA1 TRP 31 HE3 -0.07 0.01 -0.35 -0.04 7.59 7.13 1xwaA1 TRP 31 HZ2 -0.05 0.02 -0.08 -0.04 7.44 7.29 1xwaA1 TRP 31 HZ3 -0.05 0.02 -0.07 -0.04 7.13 6.99 1xwaA1 TRP 31 HH2 -0.05 0.07 -0.08 -0.04 7.19 7.08 1xwaA1 CYS 32 H -0.77 0.28 -0.43 -0.55 8.50 7.04 1xwaA1 CYS 32 HA -0.08 0.15 0.75 -0.75 4.58 4.65 1xwaA1 CYS 32 HB2 -0.97 0.05 -0.01 -0.04 2.97 2.00 1xwaA1 CYS 32 HB3 -0.88 0.07 0.18 -0.04 2.97 2.30 1xwaA1 GLY 33 H 0.01 0.24 0.18 -0.55 8.43 8.32 1xwaA1 GLY 33 HA2 -0.00 0.09 0.38 -0.51 4.01 3.96 1xwaA1 GLY 33 HA3 0.02 0.10 0.35 -0.51 4.01 3.96 1xwaA1 PRO 34 HA 0.03 0.09 0.50 -0.51 4.44 4.56 1xwaA1 PRO 34 HB2 -0.00 0.13 0.12 -0.04 2.28 2.49 1xwaA1 PRO 34 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 1xwaA1 PRO 34 HG2 0.02 0.12 0.14 -0.04 2.03 2.26 1xwaA1 PRO 34 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1xwaA1 PRO 34 HD2 -0.02 0.08 0.09 -0.04 3.68 3.78 1xwaA1 PRO 34 HD3 0.02 0.10 0.19 -0.04 3.65 3.92 1xwaA1 CYS 35 H -0.11 0.12 -0.46 -0.55 8.50 7.50 1xwaA1 CYS 35 HA 0.04 0.05 0.36 -0.75 4.58 4.28 1xwaA1 CYS 35 HB2 -0.39 0.26 0.14 -0.04 2.97 2.94 1xwaA1 CYS 35 HB3 0.02 -0.05 0.05 -0.04 2.97 2.95 1xwaA1 LYS 36 H -0.02 0.47 -0.09 -0.55 8.42 8.24 1xwaA1 LYS 36 HA 0.22 0.02 0.48 -0.75 4.32 4.28 1xwaA1 LYS 36 HB2 0.03 0.11 0.15 -0.04 1.87 2.11 1xwaA1 LYS 36 HB3 0.07 -0.01 0.03 -0.04 1.79 1.83 1xwaA1 LYS 36 HG2 0.22 -0.06 0.03 -0.04 1.46 1.60 1xwaA1 LYS 36 HG3 -0.04 0.07 0.03 -0.04 1.46 1.48 1xwaA1 LYS 36 HD2 0.05 -0.03 0.01 -0.04 1.69 1.67 1xwaA1 LYS 36 HD3 0.04 0.05 0.05 -0.04 1.68 1.77 1xwaA1 LYS 36 HE2 -0.05 -0.02 -0.34 -0.04 2.99 2.54 1xwaA1 LYS 36 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1xwaA1 MET 37 H 0.05 0.40 -0.18 -0.55 8.47 8.19 1xwaA1 MET 37 HA 0.05 0.06 0.42 -0.75 4.52 4.29 1xwaA1 MET 37 HB2 0.04 0.01 0.11 -0.04 2.15 2.27 1xwaA1 MET 37 HB3 0.05 0.06 0.17 -0.04 2.03 2.27 1xwaA1 MET 37 HG2 0.04 -0.01 0.11 -0.04 2.63 2.74 1xwaA1 MET 37 HG3 0.04 -0.02 0.04 -0.04 2.56 2.57 1xwaA1 MET 37 HE3 0.05 -0.00 0.06 -0.04 2.10 2.16 1xwaA1 ILE 38 H 0.10 0.36 -0.35 -0.55 8.25 7.81 1xwaA1 ILE 38 HA 0.08 0.10 0.69 -0.75 4.18 4.29 1xwaA1 ILE 38 HB 0.17 0.01 0.04 -0.04 1.89 2.07 1xwaA1 ILE 38 HG12 0.27 0.02 -0.10 -0.04 1.49 1.64 1xwaA1 ILE 38 HG13 0.11 -0.08 0.04 -0.04 1.21 1.24 1xwaA1 ILE 38 HG23 0.26 0.05 -0.09 -0.04 0.93 1.11 1xwaA1 ILE 38 HD13 0.09 -0.01 -0.20 -0.04 0.88 0.72 1xwaA1 SER 39 H 0.08 0.34 -0.30 -0.55 8.46 8.04 1xwaA1 SER 39 HA 0.03 -0.04 0.33 -0.75 4.49 4.05 1xwaA1 SER 39 HB2 0.04 0.25 0.17 -0.04 3.95 4.36 1xwaA1 SER 39 HB3 -0.03 -0.05 -0.04 -0.04 3.93 3.77 1xwaA1 PRO 40 HA 0.00 0.08 0.45 -0.51 4.44 4.46 1xwaA1 PRO 40 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1xwaA1 PRO 40 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1xwaA1 PRO 40 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 1xwaA1 PRO 40 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1xwaA1 PRO 40 HD2 0.04 0.25 -0.21 -0.04 3.68 3.72 1xwaA1 PRO 40 HD3 0.03 0.24 0.07 -0.04 3.65 3.96 1xwaA1 LYS 41 H 0.03 0.27 -0.38 -0.55 8.42 7.79 1xwaA1 LYS 41 HA 0.03 0.07 0.43 -0.75 4.32 4.09 1xwaA1 LYS 41 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1xwaA1 LYS 41 HB3 0.04 0.22 0.14 -0.04 1.79 2.14 1xwaA1 LYS 41 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.34 1xwaA1 LYS 41 HG3 0.01 0.00 -0.24 -0.04 1.46 1.20 1xwaA1 LYS 41 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1xwaA1 LYS 41 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1xwaA1 LYS 41 HE2 0.02 0.09 -0.04 -0.04 2.99 3.02 1xwaA1 LYS 41 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1xwaA1 LEU 42 H 0.03 0.44 -0.09 -0.55 8.37 8.21 1xwaA1 LEU 42 HA 0.02 0.01 0.34 -0.75 4.35 3.96 1xwaA1 LEU 42 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 1xwaA1 LEU 42 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 1xwaA1 LEU 42 HG 0.07 0.04 -0.06 -0.04 1.64 1.64 1xwaA1 LEU 42 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.93 1xwaA1 LEU 42 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1xwaA1 VAL 43 H 0.00 0.50 -0.25 -0.55 8.24 7.95 1xwaA1 VAL 43 HA -0.01 -0.12 0.39 -0.75 4.13 3.63 1xwaA1 VAL 43 HB -0.00 0.14 0.10 -0.04 2.12 2.32 1xwaA1 VAL 43 HG13 -0.01 0.00 -0.32 -0.04 0.97 0.61 1xwaA1 VAL 43 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 1xwaA1 GLU 44 H 0.01 0.51 -0.15 -0.55 8.60 8.43 1xwaA1 GLU 44 HA 0.00 0.15 0.36 -0.75 4.29 4.05 1xwaA1 GLU 44 HB2 0.01 0.12 0.10 -0.04 2.09 2.28 1xwaA1 GLU 44 HB3 0.03 0.08 0.23 -0.04 1.99 2.28 1xwaA1 GLU 44 HG2 0.03 -0.04 -0.34 -0.04 2.34 1.94 1xwaA1 GLU 44 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.17 1xwaA1 LEU 45 H 0.05 0.67 -0.11 -0.55 8.37 8.45 1xwaA1 LEU 45 HA 0.19 -0.02 0.38 -0.75 4.35 4.15 1xwaA1 LEU 45 HB2 0.08 0.06 0.04 -0.04 1.64 1.78 1xwaA1 LEU 45 HB3 0.19 -0.03 -0.08 -0.04 1.64 1.68 1xwaA1 LEU 45 HG 0.09 0.11 0.00 -0.04 1.64 1.80 1xwaA1 LEU 45 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 1xwaA1 LEU 45 HD23 0.23 -0.02 -0.05 -0.04 0.89 1.01 1xwaA1 SER 46 H 0.05 0.61 -0.23 -0.55 8.46 8.34 1xwaA1 SER 46 HA 0.08 0.02 0.25 -0.75 4.49 4.08 1xwaA1 SER 46 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.88 1xwaA1 SER 46 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1xwaA1 THR 47 H 0.02 0.49 -0.23 -0.55 8.28 8.01 1xwaA1 THR 47 HA -0.00 0.03 0.57 -0.75 4.39 4.23 1xwaA1 THR 47 HB -0.02 0.12 0.22 -0.04 4.32 4.60 1xwaA1 THR 47 HG23 -0.03 -0.06 -0.05 -0.04 1.22 1.04 1xwaA1 GLN 48 H -0.04 0.56 0.04 -0.55 8.47 8.49 1xwaA1 GLN 48 HA -0.21 -0.01 0.43 -0.75 4.36 3.82 1xwaA1 GLN 48 HB2 -0.18 0.03 0.10 -0.04 2.15 2.06 1xwaA1 GLN 48 HB3 -0.31 0.03 0.11 -0.04 2.02 1.81 1xwaA1 GLN 48 HG2 -1.35 0.01 -0.14 -0.04 2.40 0.88 1xwaA1 GLN 48 HG3 -0.40 -0.04 0.06 -0.04 2.39 1.96 1xwaA1 GLN 48 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.83 1xwaA1 GLN 48 HE22 -0.30 0.00 -0.03 -0.04 7.69 7.32 1xwaA1 PHE 49 H 0.09 0.63 -0.27 -0.55 8.34 8.23 1xwaA1 PHE 49 HA 0.00 0.16 0.95 -0.75 4.62 4.97 1xwaA1 PHE 49 HB2 0.01 0.12 0.02 -0.04 3.15 3.26 1xwaA1 PHE 49 HB3 0.01 -0.10 0.11 -0.04 3.06 3.04 1xwaA1 PHE 49 HD2 0.01 0.06 -0.02 -0.04 7.28 7.28 1xwaA1 PHE 49 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1xwaA1 PHE 49 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 1xwaA1 ALA 50 H 0.02 0.38 -0.32 -0.55 8.40 7.93 1xwaA1 ALA 50 HA 0.05 0.21 0.48 -0.75 4.34 4.33 1xwaA1 ALA 50 HB3 0.01 -0.01 0.18 -0.04 1.41 1.55 1xwaA1 ASP 51 H 0.04 0.06 -0.35 -0.55 8.40 7.60 1xwaA1 ASP 51 HA 0.02 0.13 0.58 -0.75 4.63 4.61 1xwaA1 ASP 51 HB2 0.04 -0.00 0.04 -0.04 2.71 2.74 1xwaA1 ASP 51 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1xwaA1 ASN 52 H 0.11 0.35 -0.09 -0.55 8.53 8.36 1xwaA1 ASN 52 HA 0.04 0.22 1.08 -0.75 4.76 5.34 1xwaA1 ASN 52 HB2 0.12 0.02 0.05 -0.04 2.88 3.04 1xwaA1 ASN 52 HB3 0.05 -0.05 0.19 -0.04 2.79 2.93 1xwaA1 ASN 52 HD21 0.04 -0.02 -0.01 -0.04 7.03 6.99 1xwaA1 ASN 52 HD22 0.03 -0.01 0.07 -0.04 7.74 7.80 1xwaA1 VAL 53 H 0.08 0.48 0.12 -0.55 8.24 8.38 1xwaA1 VAL 53 HA 0.03 0.34 1.10 -0.75 4.13 4.86 1xwaA1 VAL 53 HB 0.12 0.02 -0.08 -0.04 2.12 2.13 1xwaA1 VAL 53 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1xwaA1 VAL 53 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.62 1xwaA1 VAL 54 H 0.02 0.65 0.28 -0.55 8.24 8.64 1xwaA1 VAL 54 HA 0.01 0.21 0.96 -0.75 4.13 4.55 1xwaA1 VAL 54 HB -0.00 -0.07 0.10 -0.04 2.12 2.10 1xwaA1 VAL 54 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1xwaA1 VAL 54 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 1xwaA1 VAL 55 H 0.01 0.28 0.12 -0.55 8.24 8.10 1xwaA1 VAL 55 HA -0.04 0.18 1.01 -0.75 4.13 4.53 1xwaA1 VAL 55 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1xwaA1 VAL 55 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 1xwaA1 VAL 55 HG23 0.02 0.03 -0.14 -0.04 0.95 0.81 1xwaA1 LEU 56 H -0.09 0.72 0.34 -0.55 8.37 8.79 1xwaA1 LEU 56 HA -0.01 0.32 1.02 -0.75 4.35 4.94 1xwaA1 LEU 56 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 1xwaA1 LEU 56 HB3 -0.09 -0.10 -0.06 -0.04 1.64 1.34 1xwaA1 LEU 56 HG 0.10 -0.06 -0.06 -0.04 1.64 1.58 1xwaA1 LEU 56 HD13 0.03 0.04 -0.31 -0.04 0.93 0.65 1xwaA1 LEU 56 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1xwaA1 LYS 57 H -0.13 0.71 0.22 -0.55 8.42 8.65 1xwaA1 LYS 57 HA -0.22 0.19 0.82 -0.75 4.32 4.35 1xwaA1 LYS 57 HB2 -0.20 0.05 -0.16 -0.04 1.87 1.52 1xwaA1 LYS 57 HB3 -0.23 -0.08 -0.02 -0.04 1.79 1.41 1xwaA1 LYS 57 HG2 -0.27 -0.10 -0.20 -0.04 1.46 0.84 1xwaA1 LYS 57 HG3 -0.29 0.05 -0.06 -0.04 1.46 1.12 1xwaA1 LYS 57 HD2 -0.37 0.07 -0.12 -0.04 1.69 1.23 1xwaA1 LYS 57 HD3 -0.40 -0.02 -0.12 -0.04 1.68 1.10 1xwaA1 LYS 57 HE2 -1.88 -0.12 -0.15 -0.04 2.99 0.80 1xwaA1 LYS 57 HE3 -1.13 0.02 -0.12 -0.04 2.99 1.72 1xwaA1 VAL 58 H -0.32 0.82 0.26 -0.55 8.24 8.45 1xwaA1 VAL 58 HA -0.17 0.19 0.98 -0.75 4.13 4.38 1xwaA1 VAL 58 HB -0.82 -0.02 0.02 -0.04 2.12 1.26 1xwaA1 VAL 58 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1xwaA1 VAL 58 HG23 -0.46 0.02 -0.26 -0.04 0.95 0.21 1xwaA1 ASP 59 H -0.05 0.28 0.03 -0.55 8.40 8.11 1xwaA1 ASP 59 HA 0.10 0.22 0.60 -0.75 4.63 4.79 1xwaA1 ASP 59 HB2 0.06 0.11 0.05 -0.04 2.71 2.89 1xwaA1 ASP 59 HB3 0.02 0.00 0.18 -0.04 2.70 2.86 1xwaA1 VAL 60 H 0.02 0.65 0.35 -0.55 8.24 8.71 1xwaA1 VAL 60 HA 0.11 0.07 0.16 -0.75 4.13 3.72 1xwaA1 VAL 60 HB 0.09 0.03 -0.01 -0.04 2.12 2.19 1xwaA1 VAL 60 HG13 0.12 0.03 -0.02 -0.04 0.97 1.06 1xwaA1 VAL 60 HG23 0.03 0.06 -0.07 -0.04 0.95 0.93 1xwaA1 ASP 61 H 0.07 0.03 -0.27 -0.55 8.40 7.69 1xwaA1 ASP 61 HA 0.12 0.18 0.55 -0.75 4.63 4.74 1xwaA1 ASP 61 HB2 0.12 -0.03 0.02 -0.04 2.71 2.78 1xwaA1 ASP 61 HB3 0.14 0.08 0.05 -0.04 2.70 2.93 1xwaA1 GLU 62 H 0.06 0.07 -0.18 -0.55 8.60 8.00 1xwaA1 GLU 62 HA 0.04 0.19 0.76 -0.75 4.29 4.53 1xwaA1 GLU 62 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1xwaA1 GLU 62 HB3 0.01 0.08 0.06 -0.04 1.99 2.11 1xwaA1 GLU 62 HG2 0.03 0.06 0.03 -0.04 2.34 2.41 1xwaA1 GLU 62 HG3 0.05 -0.10 -0.11 -0.04 2.34 2.14 1xwaA1 CYS 63 H 0.05 0.47 -0.12 -0.55 8.50 8.36 1xwaA1 CYS 63 HA 0.04 0.19 0.87 -0.75 4.58 4.94 1xwaA1 CYS 63 HB2 0.04 0.08 -0.03 -0.04 2.97 3.02 1xwaA1 CYS 63 HB3 0.06 -0.20 0.06 -0.04 2.97 2.84 1xwaA1 GLU 64 H 0.05 0.30 -0.29 -0.55 8.60 8.12 1xwaA1 GLU 64 HA 0.07 0.16 0.37 -0.75 4.29 4.13 1xwaA1 GLU 64 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1xwaA1 GLU 64 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 1xwaA1 GLU 64 HG2 0.06 0.20 0.05 -0.04 2.34 2.61 1xwaA1 GLU 64 HG3 0.05 -0.02 -0.08 -0.04 2.34 2.24 1xwaA1 ASP 65 H 0.05 0.09 -0.28 -0.55 8.40 7.72 1xwaA1 ASP 65 HA 0.04 0.14 0.44 -0.75 4.63 4.49 1xwaA1 ASP 65 HB2 0.05 -0.10 0.06 -0.04 2.71 2.69 1xwaA1 ASP 65 HB3 0.05 0.05 -0.01 -0.04 2.70 2.74 1xwaA1 ILE 66 H 0.10 0.14 -0.22 -0.55 8.25 7.72 1xwaA1 ILE 66 HA 0.22 0.07 0.36 -0.75 4.18 4.07 1xwaA1 ILE 66 HB 0.18 0.14 0.02 -0.04 1.89 2.19 1xwaA1 ILE 66 HG12 0.13 0.00 -0.06 -0.04 1.49 1.52 1xwaA1 ILE 66 HG13 0.09 -0.12 -0.02 -0.04 1.21 1.12 1xwaA1 ILE 66 HG23 0.29 0.01 -0.14 -0.04 0.93 1.05 1xwaA1 ILE 66 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.59 1xwaA1 ALA 67 H 0.16 0.39 -0.19 -0.55 8.40 8.21 1xwaA1 ALA 67 HA -0.05 0.02 0.29 -0.75 4.34 3.85 1xwaA1 ALA 67 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1xwaA1 MET 68 H 0.05 0.55 -0.19 -0.55 8.47 8.33 1xwaA1 MET 68 HA -0.00 0.04 0.43 -0.75 4.52 4.23 1xwaA1 MET 68 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1xwaA1 MET 68 HB3 0.02 0.05 0.18 -0.04 2.03 2.25 1xwaA1 MET 68 HG2 -0.00 0.01 -0.10 -0.04 2.63 2.50 1xwaA1 MET 68 HG3 -0.00 -0.00 0.05 -0.04 2.56 2.57 1xwaA1 MET 68 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1xwaA1 GLU 69 H 0.06 0.59 -0.11 -0.55 8.60 8.59 1xwaA1 GLU 69 HA -0.05 0.01 0.37 -0.75 4.29 3.86 1xwaA1 GLU 69 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1xwaA1 GLU 69 HB3 0.12 0.06 0.18 -0.04 1.99 2.31 1xwaA1 GLU 69 HG2 -0.52 0.05 -0.32 -0.04 2.34 1.50 1xwaA1 GLU 69 HG3 -0.17 -0.01 0.01 -0.04 2.34 2.13 1xwaA1 TYR 70 H 0.18 0.50 -0.20 -0.55 8.29 8.22 1xwaA1 TYR 70 HA -0.05 0.15 0.69 -0.75 4.56 4.60 1xwaA1 TYR 70 HB2 -0.35 0.00 0.02 -0.04 3.06 2.69 1xwaA1 TYR 70 HB3 -0.22 -0.04 0.08 -0.04 2.98 2.77 1xwaA1 TYR 70 HD2 0.10 0.14 -0.01 -0.04 7.15 7.33 1xwaA1 TYR 70 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.77 1xwaA1 ASN 71 H -0.04 0.43 -0.66 -0.55 8.53 7.71 1xwaA1 ASN 71 HA -0.05 0.05 0.32 -0.75 4.76 4.33 1xwaA1 ASN 71 HB2 -0.04 0.03 -0.06 -0.04 2.88 2.78 1xwaA1 ASN 71 HB3 -0.03 0.07 -0.07 -0.04 2.79 2.72 1xwaA1 ASN 71 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 1xwaA1 ASN 71 HD22 -0.03 0.07 0.01 -0.04 7.74 7.75 1xwaA1 ILE 72 H -0.14 0.49 -0.06 -0.55 8.25 7.99 1xwaA1 ILE 72 HA -0.19 0.06 0.54 -0.75 4.18 3.83 1xwaA1 ILE 72 HB -0.20 -0.06 0.01 -0.04 1.89 1.60 1xwaA1 ILE 72 HG12 -0.60 0.13 -0.09 -0.04 1.49 0.89 1xwaA1 ILE 72 HG13 -1.47 -0.12 -0.03 -0.04 1.21 -0.46 1xwaA1 ILE 72 HG23 -0.18 -0.03 -0.13 -0.04 0.93 0.55 1xwaA1 ILE 72 HD13 -0.76 0.03 -0.13 -0.04 0.88 -0.02 1xwaA1 SER 73 H -0.08 -0.08 0.21 -0.55 8.46 7.97 1xwaA1 SER 73 HA -0.01 0.13 0.56 -0.75 4.49 4.41 1xwaA1 SER 73 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1xwaA1 SER 73 HB3 -0.02 0.12 -0.16 -0.04 3.93 3.83 1xwaA1 SER 74 H -0.04 -0.00 0.18 -0.55 8.46 8.05 1xwaA1 SER 74 HA 0.01 0.18 0.78 -0.75 4.49 4.70 1xwaA1 SER 74 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 1xwaA1 SER 74 HB3 0.00 0.03 -0.09 -0.04 3.93 3.83 1xwaA1 MET 75 H -0.01 0.23 0.11 -0.55 8.47 8.25 1xwaA1 MET 75 HA -0.12 0.12 0.77 -0.75 4.52 4.53 1xwaA1 MET 75 HB2 -0.10 -0.02 0.06 -0.04 2.15 2.05 1xwaA1 MET 75 HB3 -0.25 -0.05 -0.05 -0.04 2.03 1.64 1xwaA1 MET 75 HG2 -0.01 0.05 -0.56 -0.04 2.63 2.06 1xwaA1 MET 75 HG3 -0.09 -0.03 -0.18 -0.04 2.56 2.21 1xwaA1 MET 75 HE3 -0.28 -0.03 -0.29 -0.04 2.10 1.45 1xwaA1 PRO 76 HA -0.20 0.22 0.44 -0.51 4.44 4.39 1xwaA1 PRO 76 HB2 -0.65 0.11 -0.07 -0.04 2.28 1.63 1xwaA1 PRO 76 HB3 -0.17 -0.03 0.05 -0.04 2.02 1.84 1xwaA1 PRO 76 HG2 -0.00 0.02 -0.31 -0.04 2.03 1.70 1xwaA1 PRO 76 HG3 0.08 0.10 -0.19 -0.04 2.03 1.97 1xwaA1 PRO 76 HD2 0.02 -0.00 0.30 -0.04 3.68 3.96 1xwaA1 PRO 76 HD3 -0.04 -0.03 -0.15 -0.04 3.65 3.40 1xwaA1 THR 77 H -0.30 0.35 0.29 -0.55 8.28 8.07 1xwaA1 THR 77 HA -0.24 0.18 1.02 -0.75 4.39 4.58 1xwaA1 THR 77 HB -0.16 -0.07 0.14 -0.04 4.32 4.19 1xwaA1 THR 77 HG23 -0.10 0.02 -0.21 -0.04 1.22 0.89 1xwaA1 PHE 78 H -0.28 0.81 0.36 -0.55 8.34 8.68 1xwaA1 PHE 78 HA -0.27 0.38 1.19 -0.75 4.62 5.17 1xwaA1 PHE 78 HB2 -0.74 -0.02 0.13 -0.04 3.15 2.47 1xwaA1 PHE 78 HB3 -0.75 0.04 -0.04 -0.04 3.06 2.26 1xwaA1 PHE 78 HD2 -0.59 0.08 -0.13 -0.04 7.28 6.60 1xwaA1 PHE 78 HE2 -0.03 0.08 -0.15 -0.04 7.38 7.24 1xwaA1 PHE 78 HZ 0.01 -0.04 -0.15 -0.04 7.32 7.10 1xwaA1 VAL 79 H -0.18 0.57 0.35 -0.55 8.24 8.43 1xwaA1 VAL 79 HA 0.07 0.22 1.14 -0.75 4.13 4.81 1xwaA1 VAL 79 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 1xwaA1 VAL 79 HG13 0.17 0.02 -0.09 -0.04 0.97 1.03 1xwaA1 VAL 79 HG23 0.10 0.00 -0.12 -0.04 0.95 0.89 1xwaA1 PHE 80 H 0.32 0.71 0.38 -0.55 8.34 9.19 1xwaA1 PHE 80 HA 0.03 0.37 1.17 -0.75 4.62 5.43 1xwaA1 PHE 80 HB2 0.05 -0.13 0.18 -0.04 3.15 3.21 1xwaA1 PHE 80 HB3 0.02 0.11 0.01 -0.04 3.06 3.16 1xwaA1 PHE 80 HD2 0.04 0.12 -0.24 -0.04 7.28 7.16 1xwaA1 PHE 80 HE2 -0.04 -0.00 -0.16 -0.04 7.38 7.13 1xwaA1 PHE 80 HZ -0.08 -0.05 -0.11 -0.04 7.32 7.03 1xwaA1 LEU 81 H 0.08 0.67 0.42 -0.55 8.37 8.99 1xwaA1 LEU 81 HA 0.11 0.30 1.06 -0.75 4.35 5.06 1xwaA1 LEU 81 HB2 0.05 -0.02 -0.04 -0.04 1.64 1.59 1xwaA1 LEU 81 HB3 0.08 -0.07 -0.18 -0.04 1.64 1.43 1xwaA1 LEU 81 HG 0.07 -0.05 -0.46 -0.04 1.64 1.17 1xwaA1 LEU 81 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1xwaA1 LEU 81 HD23 0.17 0.04 -0.31 -0.04 0.89 0.75 1xwaA1 LYS 82 H 0.06 0.62 0.16 -0.55 8.42 8.71 1xwaA1 LYS 82 HA 0.04 0.25 0.64 -0.75 4.32 4.49 1xwaA1 LYS 82 HB2 0.05 -0.04 -0.18 -0.04 1.87 1.66 1xwaA1 LYS 82 HB3 0.04 -0.03 0.06 -0.04 1.79 1.81 1xwaA1 LYS 82 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1xwaA1 LYS 82 HG3 0.03 0.09 -0.07 -0.04 1.46 1.47 1xwaA1 LYS 82 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1xwaA1 LYS 82 HD3 0.02 -0.09 0.01 -0.04 1.68 1.57 1xwaA1 LYS 82 HE2 0.02 0.04 0.08 -0.04 2.99 3.08 1xwaA1 LYS 82 HE3 0.02 -0.04 0.10 -0.04 2.99 3.02 1xwaA1 ASN 83 H 0.03 0.35 0.07 -0.55 8.53 8.43 1xwaA1 ASN 83 HA 0.02 0.15 0.36 -0.75 4.76 4.53 1xwaA1 ASN 83 HB2 0.02 0.11 0.05 -0.04 2.88 3.02 1xwaA1 ASN 83 HB3 0.02 -0.03 0.19 -0.04 2.79 2.93 1xwaA1 ASN 83 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 1xwaA1 ASN 83 HD22 0.02 0.02 -0.17 -0.04 7.74 7.57 1xwaA1 GLY 84 H 0.04 0.08 -0.27 -0.55 8.43 7.74 1xwaA1 GLY 84 HA2 0.06 -0.05 0.20 -0.51 4.01 3.71 1xwaA1 GLY 84 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 1xwaA1 VAL 85 H 0.05 0.58 -0.68 -0.55 8.24 7.64 1xwaA1 VAL 85 HA 0.04 0.09 0.87 -0.75 4.13 4.38 1xwaA1 VAL 85 HB 0.04 0.16 0.12 -0.04 2.12 2.40 1xwaA1 VAL 85 HG13 0.04 0.00 -0.14 -0.04 0.97 0.82 1xwaA1 VAL 85 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 1xwaA1 LYS 86 H 0.06 0.13 0.13 -0.55 8.42 8.19 1xwaA1 LYS 86 HA 0.12 0.11 0.58 -0.75 4.32 4.37 1xwaA1 LYS 86 HB2 0.10 -0.02 0.09 -0.04 1.87 2.00 1xwaA1 LYS 86 HB3 0.07 -0.01 0.11 -0.04 1.79 1.93 1xwaA1 LYS 86 HG2 0.13 -0.01 -0.21 -0.04 1.46 1.32 1xwaA1 LYS 86 HG3 0.16 0.00 -0.00 -0.04 1.46 1.58 1xwaA1 LYS 86 HD2 0.11 -0.00 -0.03 -0.04 1.69 1.72 1xwaA1 LYS 86 HD3 0.08 -0.01 -0.07 -0.04 1.68 1.65 1xwaA1 LYS 86 HE2 0.12 -0.04 -0.21 -0.04 2.99 2.82 1xwaA1 LYS 86 HE3 0.15 -0.01 -0.07 -0.04 2.99 3.02 1xwaA1 VAL 87 H 0.14 0.76 0.48 -0.55 8.24 9.07 1xwaA1 VAL 87 HA 0.06 0.11 0.69 -0.75 4.13 4.24 1xwaA1 VAL 87 HB 0.15 -0.04 0.04 -0.04 2.12 2.24 1xwaA1 VAL 87 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1xwaA1 VAL 87 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1xwaA1 GLU 88 H 0.21 0.33 0.34 -0.55 8.60 8.94 1xwaA1 GLU 88 HA 0.12 0.10 0.50 -0.75 4.29 4.26 1xwaA1 GLU 88 HB2 0.01 0.22 -0.23 -0.04 2.09 2.05 1xwaA1 GLU 88 HB3 -0.02 -0.05 -0.14 -0.04 1.99 1.73 1xwaA1 GLU 88 HG2 0.20 -0.03 -0.07 -0.04 2.34 2.40 1xwaA1 GLU 88 HG3 0.09 0.01 0.15 -0.04 2.34 2.55 1xwaA1 GLU 89 H 0.21 0.32 0.22 -0.55 8.60 8.80 1xwaA1 GLU 89 HA 0.33 0.32 0.80 -0.75 4.29 4.98 1xwaA1 GLU 89 HB2 0.16 0.03 0.04 -0.04 2.09 2.28 1xwaA1 GLU 89 HB3 0.14 -0.04 0.01 -0.04 1.99 2.06 1xwaA1 GLU 89 HG2 0.10 -0.05 -0.22 -0.04 2.34 2.12 1xwaA1 GLU 89 HG3 0.06 0.05 -0.03 -0.04 2.34 2.38 1xwaA1 PHE 90 H 0.08 0.58 0.38 -0.55 8.34 8.82 1xwaA1 PHE 90 HA 0.11 0.09 0.50 -0.75 4.62 4.57 1xwaA1 PHE 90 HB2 0.11 0.00 0.17 -0.04 3.15 3.39 1xwaA1 PHE 90 HB3 0.12 0.10 -0.10 -0.04 3.06 3.14 1xwaA1 PHE 90 HD2 0.19 0.11 -0.30 -0.04 7.28 7.24 1xwaA1 PHE 90 HE2 0.16 0.06 -0.17 -0.04 7.38 7.38 1xwaA1 PHE 90 HZ -0.09 -0.05 -0.14 -0.04 7.32 7.00 1xwaA1 ALA 91 H 0.30 0.19 0.21 -0.55 8.40 8.55 1xwaA1 ALA 91 HA 0.01 0.20 1.08 -0.75 4.34 4.88 1xwaA1 ALA 91 HB3 0.06 -0.01 0.04 -0.04 1.41 1.45 1xwaA1 GLY 92 H 0.07 0.61 0.09 -0.55 8.43 8.66 1xwaA1 GLY 92 HA2 0.13 -0.02 0.32 -0.51 4.01 3.93 1xwaA1 GLY 92 HA3 0.22 0.21 0.83 -0.51 4.01 4.76 1xwaA1 ALA 93 H 0.14 0.16 0.07 -0.55 8.40 8.22 1xwaA1 ALA 93 HA 0.31 0.14 0.51 -0.75 4.34 4.54 1xwaA1 ALA 93 HB3 0.11 0.01 0.15 -0.04 1.41 1.65 1xwaA1 ASN 94 H 0.35 0.54 -0.13 -0.55 8.53 8.75 1xwaA1 ASN 94 HA 0.08 0.16 0.82 -0.75 4.76 5.06 1xwaA1 ASN 94 HB2 0.09 0.08 -0.12 -0.04 2.88 2.89 1xwaA1 ASN 94 HB3 0.05 0.04 0.09 -0.04 2.79 2.93 1xwaA1 ASN 94 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 1xwaA1 ASN 94 HD22 -0.04 0.08 -0.03 -0.04 7.74 7.71 1xwaA1 ALA 95 H 0.05 0.28 0.05 -0.55 8.40 8.24 1xwaA1 ALA 95 HA 0.03 0.09 0.33 -0.75 4.34 4.04 1xwaA1 ALA 95 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1xwaA1 LYS 96 H 0.00 0.11 -0.09 -0.55 8.42 7.89 1xwaA1 LYS 96 HA -0.01 0.13 0.43 -0.75 4.32 4.12 1xwaA1 LYS 96 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 1xwaA1 LYS 96 HB3 -0.03 0.07 -0.09 -0.04 1.79 1.69 1xwaA1 LYS 96 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1xwaA1 LYS 96 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.41 1xwaA1 LYS 96 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1xwaA1 LYS 96 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1xwaA1 LYS 96 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1xwaA1 LYS 96 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1xwaA1 ARG 97 H -0.07 0.06 -0.30 -0.55 8.46 7.60 1xwaA1 ARG 97 HA -0.16 0.08 0.38 -0.75 4.34 3.89 1xwaA1 ARG 97 HB2 -0.25 -0.04 0.04 -0.04 1.90 1.61 1xwaA1 ARG 97 HB3 -0.38 0.10 0.03 -0.04 1.80 1.51 1xwaA1 ARG 97 HG2 -0.92 0.02 -0.17 -0.04 1.67 0.55 1xwaA1 ARG 97 HG3 -0.39 0.01 0.00 -0.04 1.67 1.25 1xwaA1 ARG 97 HD2 -0.42 -0.02 -0.02 -0.04 3.22 2.72 1xwaA1 ARG 97 HD3 -1.27 0.02 -0.06 -0.04 3.22 1.87 1xwaA1 LEU 98 H 0.04 0.45 -0.21 -0.55 8.37 8.10 1xwaA1 LEU 98 HA 0.25 0.04 0.31 -0.75 4.35 4.19 1xwaA1 LEU 98 HB2 -0.08 0.02 0.02 -0.04 1.64 1.56 1xwaA1 LEU 98 HB3 -0.03 0.11 0.08 -0.04 1.64 1.76 1xwaA1 LEU 98 HG -0.07 0.03 -0.29 -0.04 1.64 1.27 1xwaA1 LEU 98 HD13 -0.42 -0.01 -0.09 -0.04 0.93 0.37 1xwaA1 LEU 98 HD23 -0.28 -0.02 -0.14 -0.04 0.89 0.41 1xwaA1 GLU 99 H -0.01 0.45 -0.15 -0.55 8.60 8.34 1xwaA1 GLU 99 HA -0.03 0.04 0.41 -0.75 4.29 3.96 1xwaA1 GLU 99 HB2 0.03 0.02 0.08 -0.04 2.09 2.19 1xwaA1 GLU 99 HB3 0.01 0.06 0.08 -0.04 1.99 2.09 1xwaA1 GLU 99 HG2 0.05 0.00 -0.16 -0.04 2.34 2.20 1xwaA1 GLU 99 HG3 0.14 -0.01 0.02 -0.04 2.34 2.45 1xwaA1 ASP 100 H -0.06 0.49 -0.21 -0.55 8.40 8.07 1xwaA1 ASP 100 HA -0.07 0.01 0.37 -0.75 4.63 4.19 1xwaA1 ASP 100 HB2 -0.11 0.10 0.16 -0.04 2.71 2.81 1xwaA1 ASP 100 HB3 -0.09 -0.02 -0.06 -0.04 2.70 2.48 1xwaA1 VAL 101 H -0.14 0.61 -0.15 -0.55 8.24 8.01 1xwaA1 VAL 101 HA -0.22 0.03 0.33 -0.75 4.13 3.51 1xwaA1 VAL 101 HB -0.49 0.08 0.04 -0.04 2.12 1.71 1xwaA1 VAL 101 HG13 -1.06 -0.01 -0.18 -0.04 0.97 -0.32 1xwaA1 VAL 101 HG23 -0.16 0.07 -0.03 -0.04 0.95 0.79 1xwaA1 ILE 102 H -0.17 0.40 -0.26 -0.55 8.25 7.67 1xwaA1 ILE 102 HA -0.16 0.06 0.32 -0.75 4.18 3.65 1xwaA1 ILE 102 HB -0.30 0.06 0.09 -0.04 1.89 1.70 1xwaA1 ILE 102 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 1xwaA1 ILE 102 HG13 0.08 0.03 -0.04 -0.04 1.21 1.24 1xwaA1 ILE 102 HG23 -0.69 -0.00 -0.24 -0.04 0.93 -0.04 1xwaA1 ILE 102 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 1xwaA1 LYS 103 H -0.20 0.63 -0.07 -0.55 8.42 8.22 1xwaA1 LYS 103 HA -0.18 0.01 0.38 -0.75 4.32 3.77 1xwaA1 LYS 103 HB2 -0.07 0.07 0.13 -0.04 1.87 1.96 1xwaA1 LYS 103 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 1xwaA1 LYS 103 HG2 0.10 -0.02 0.02 -0.04 1.46 1.51 1xwaA1 LYS 103 HG3 -0.05 0.03 0.02 -0.04 1.46 1.42 1xwaA1 LYS 103 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 1xwaA1 LYS 103 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1xwaA1 LYS 103 HE2 0.22 0.01 -0.03 -0.04 2.99 3.15 1xwaA1 LYS 103 HE3 0.26 -0.01 -0.05 -0.04 2.99 3.15 1xwaA1 ALA 104 H -0.12 0.48 -0.34 -0.55 8.40 7.87 1xwaA1 ALA 104 HA -0.05 0.05 0.54 -0.75 4.34 4.13 1xwaA1 ALA 104 HB3 -0.08 -0.03 0.07 -0.04 1.41 1.33 1xwaA1 ASN 105 H -0.11 0.32 -0.47 -0.55 8.53 7.72 1xwaA1 ASN 105 HA -0.04 0.21 1.05 -0.75 4.76 5.22 1xwaA1 ASN 105 HB2 -0.09 0.06 0.07 -0.04 2.88 2.87 1xwaA1 ASN 105 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.80 1xwaA1 ASN 105 HD21 -0.12 -0.11 -0.13 -0.04 7.03 6.62 1xwaA1 ASN 105 HD22 -0.17 0.69 0.03 -0.04 7.74 8.25 1xwaA1 ILE 106 H -0.05 0.27 -0.28 -0.55 8.25 7.65 1xwaA1 ILE 106 HA -0.01 0.26 0.85 -0.75 4.18 4.52 1xwaA1 ILE 106 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1xwaA1 ILE 106 HG12 -0.07 0.18 0.08 -0.04 1.49 1.64 1xwaA1 ILE 106 HG13 0.01 -0.05 0.06 -0.04 1.21 1.18 1xwaA1 ILE 106 HG23 -0.12 0.10 -0.12 -0.04 0.93 0.75 1xwaA1 ILE 106 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78