============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 14 1.000 71.504 -9.408 -16.063 -99.200 -91.000 HIS 15 0.900 75.090 -14.974 -17.456 -99.200 -91.000 TYR 17 0.840 78.337 -7.348 -9.230 -99.200 -91.000 HIS 25 0.900 69.826 -16.479 -17.930 -99.200 -91.000 HIS 42 0.900 81.980 10.499 -6.065 -99.200 -91.000 PHE 43 1.000 77.803 12.506 -6.419 -99.200 -91.000 PHE 70 1.000 72.931 -8.779 -20.228 -99.200 -91.000 PHE 73 1.000 74.328 -5.082 -15.810 -99.200 -91.000 PHE 76 1.000 71.522 -1.351 -11.121 -99.200 -91.000 HIS 85 0.900 75.880 14.643 -13.161 -99.200 -91.000 PHE 87 1.000 65.938 12.131 -8.431 -99.200 -91.000 PHE 88 1.000 73.347 15.345 -6.015 -99.200 -91.000 HIS 90 0.900 75.558 22.030 -13.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwoA6 SER 1 HA 0.00 0.09 0.16 -0.75 4.49 3.99 1uwoA6 SER 1 HB2 0.00 -0.29 0.01 -0.04 3.95 3.64 1uwoA6 SER 1 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 1uwoA6 GLU 2 H 0.00 0.14 0.10 -0.55 8.60 8.29 1uwoA6 GLU 2 HA 0.00 0.17 0.45 -0.75 4.29 4.15 1uwoA6 GLU 2 HB2 -0.00 0.02 0.20 -0.04 2.09 2.26 1uwoA6 GLU 2 HB3 -0.00 -0.05 0.15 -0.04 1.99 2.04 1uwoA6 GLU 2 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1uwoA6 GLU 2 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 1uwoA6 LEU 3 H 0.00 0.11 0.07 -0.55 8.37 8.01 1uwoA6 LEU 3 HA 0.00 0.15 0.47 -0.75 4.35 4.22 1uwoA6 LEU 3 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1uwoA6 LEU 3 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1uwoA6 LEU 3 HG -0.01 0.05 0.01 -0.04 1.64 1.66 1uwoA6 LEU 3 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1uwoA6 LEU 3 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1uwoA6 GLU 4 H 0.01 -0.00 -0.29 -0.55 8.60 7.77 1uwoA6 GLU 4 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1uwoA6 GLU 4 HB2 0.01 -0.10 0.08 -0.04 2.09 2.03 1uwoA6 GLU 4 HB3 0.01 0.22 0.02 -0.04 1.99 2.19 1uwoA6 GLU 4 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1uwoA6 GLU 4 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1uwoA6 LYS 5 H 0.01 0.39 -0.19 -0.55 8.42 8.09 1uwoA6 LYS 5 HA 0.02 -0.01 0.42 -0.75 4.32 4.01 1uwoA6 LYS 5 HB2 0.01 0.37 0.23 -0.04 1.87 2.45 1uwoA6 LYS 5 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1uwoA6 LYS 5 HG2 0.02 -0.07 0.09 -0.04 1.46 1.46 1uwoA6 LYS 5 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1uwoA6 LYS 5 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1uwoA6 LYS 5 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 1uwoA6 LYS 5 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1uwoA6 LYS 5 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1uwoA6 ALA 6 H 0.02 0.30 -0.58 -0.55 8.40 7.59 1uwoA6 ALA 6 HA 0.04 0.01 0.51 -0.75 4.34 4.14 1uwoA6 ALA 6 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 1uwoA6 MET 7 H 0.04 0.42 -0.47 -0.55 8.47 7.91 1uwoA6 MET 7 HA 0.08 0.02 0.59 -0.75 4.52 4.46 1uwoA6 MET 7 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 1uwoA6 MET 7 HB3 0.03 0.09 0.22 -0.04 2.03 2.32 1uwoA6 MET 7 HG2 0.02 -0.01 -0.17 -0.04 2.63 2.43 1uwoA6 MET 7 HG3 0.03 -0.05 0.05 -0.04 2.56 2.54 1uwoA6 MET 7 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1uwoA6 VAL 8 H 0.05 0.47 0.04 -0.55 8.24 8.25 1uwoA6 VAL 8 HA 0.06 0.04 0.43 -0.75 4.13 3.91 1uwoA6 VAL 8 HB 0.04 0.07 0.08 -0.04 2.12 2.27 1uwoA6 VAL 8 HG13 0.04 -0.00 0.00 -0.04 0.97 0.96 1uwoA6 VAL 8 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1uwoA6 ALA 9 H 0.07 0.32 -0.41 -0.55 8.40 7.83 1uwoA6 ALA 9 HA 0.09 0.10 0.52 -0.75 4.34 4.29 1uwoA6 ALA 9 HB3 0.07 0.02 0.12 -0.04 1.41 1.59 1uwoA6 LEU 10 H 0.13 0.36 0.02 -0.55 8.37 8.34 1uwoA6 LEU 10 HA 0.32 0.00 0.35 -0.75 4.35 4.26 1uwoA6 LEU 10 HB2 0.18 0.37 0.27 -0.04 1.64 2.42 1uwoA6 LEU 10 HB3 0.36 -0.08 -0.01 -0.04 1.64 1.87 1uwoA6 LEU 10 HG 0.06 0.01 0.14 -0.04 1.64 1.80 1uwoA6 LEU 10 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.83 1uwoA6 LEU 10 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1uwoA6 ILE 11 H 0.25 0.45 -0.36 -0.55 8.25 8.04 1uwoA6 ILE 11 HA 0.47 -0.06 0.42 -0.75 4.18 4.26 1uwoA6 ILE 11 HB 0.17 0.20 0.15 -0.04 1.89 2.37 1uwoA6 ILE 11 HG12 0.51 -0.12 0.06 -0.04 1.49 1.90 1uwoA6 ILE 11 HG13 0.24 0.12 0.18 -0.04 1.21 1.70 1uwoA6 ILE 11 HG23 0.21 -0.04 -0.05 -0.04 0.93 1.01 1uwoA6 ILE 11 HD13 -0.04 -0.04 -0.02 -0.04 0.88 0.73 1uwoA6 ASP 12 H 0.15 0.40 -0.40 -0.55 8.40 8.00 1uwoA6 ASP 12 HA 0.09 -0.04 0.44 -0.75 4.63 4.37 1uwoA6 ASP 12 HB2 0.08 0.31 0.30 -0.04 2.71 3.36 1uwoA6 ASP 12 HB3 0.10 0.04 0.14 -0.04 2.70 2.95 1uwoA6 VAL 13 H 0.14 0.47 -0.56 -0.55 8.24 7.74 1uwoA6 VAL 13 HA 0.31 0.03 0.62 -0.75 4.13 4.34 1uwoA6 VAL 13 HB 0.32 0.19 0.16 -0.04 2.12 2.75 1uwoA6 VAL 13 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 1uwoA6 VAL 13 HG23 0.27 -0.01 -0.05 -0.04 0.95 1.11 1uwoA6 PHE 14 H -0.29 0.44 -0.06 -0.55 8.34 7.88 1uwoA6 PHE 14 HA -0.87 -0.01 0.37 -0.75 4.62 3.36 1uwoA6 PHE 14 HB2 -1.89 0.00 0.10 -0.04 3.15 1.32 1uwoA6 PHE 14 HB3 -0.82 0.09 0.11 -0.04 3.06 2.40 1uwoA6 PHE 14 HD2 -0.83 0.01 -0.09 -0.04 7.28 6.33 1uwoA6 PHE 14 HE2 -0.05 -0.06 -0.18 -0.04 7.38 7.06 1uwoA6 PHE 14 HZ -0.04 0.10 -0.26 -0.04 7.32 7.08 1uwoA6 HIS 15 H 0.04 0.42 -0.12 -0.55 8.41 8.21 1uwoA6 HIS 15 HA -0.30 0.19 0.47 -0.75 4.63 4.23 1uwoA6 HIS 15 HB2 -0.01 0.05 0.12 -0.04 3.26 3.38 1uwoA6 HIS 15 HB3 -0.05 0.02 -0.06 -0.04 3.20 3.07 1uwoA6 HIS 15 HD2 -0.17 -0.15 -0.14 -0.04 6.97 6.47 1uwoA6 HIS 15 HE1 -0.02 -0.08 -0.01 -0.04 7.75 7.59 1uwoA6 GLN 16 H 0.06 0.32 -0.21 -0.55 8.47 8.09 1uwoA6 GLN 16 HA -0.03 0.05 0.41 -0.75 4.36 4.03 1uwoA6 GLN 16 HB2 0.03 0.04 0.23 -0.04 2.15 2.41 1uwoA6 GLN 16 HB3 0.10 -0.07 0.34 -0.04 2.02 2.35 1uwoA6 GLN 16 HG2 -0.24 -0.02 -0.29 -0.04 2.40 1.81 1uwoA6 GLN 16 HG3 -0.08 -0.02 0.02 -0.04 2.39 2.26 1uwoA6 GLN 16 HE21 0.03 0.07 0.01 -0.04 6.97 7.04 1uwoA6 GLN 16 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.60 1uwoA6 TYR 17 H 0.23 0.40 -0.04 -0.55 8.29 8.33 1uwoA6 TYR 17 HA -0.05 0.01 0.41 -0.75 4.56 4.18 1uwoA6 TYR 17 HB2 -0.09 0.34 0.19 -0.04 3.06 3.46 1uwoA6 TYR 17 HB3 -0.05 -0.11 -0.00 -0.04 2.98 2.78 1uwoA6 TYR 17 HD2 0.01 0.04 0.15 -0.04 7.15 7.32 1uwoA6 TYR 17 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 1uwoA6 SER 18 H -0.15 0.37 -0.38 -0.55 8.46 7.76 1uwoA6 SER 18 HA -0.16 -0.11 0.43 -0.75 4.49 3.90 1uwoA6 SER 18 HB2 -0.59 -0.11 -0.14 -0.04 3.95 3.06 1uwoA6 SER 18 HB3 -0.51 0.19 -0.00 -0.04 3.93 3.56 1uwoA6 GLY 19 H -0.14 0.22 -0.89 -0.55 8.43 7.07 1uwoA6 GLY 19 HA2 -0.14 0.38 0.59 -0.51 4.01 4.32 1uwoA6 GLY 19 HA3 -0.11 -0.06 0.38 -0.51 4.01 3.71 1uwoA6 ARG 20 H -0.09 0.38 -0.20 -0.55 8.46 8.00 1uwoA6 ARG 20 HA -0.06 0.01 0.48 -0.75 4.34 4.02 1uwoA6 ARG 20 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.87 1uwoA6 ARG 20 HB3 -0.05 -0.10 0.08 -0.04 1.80 1.69 1uwoA6 ARG 20 HG2 -0.12 0.24 0.22 -0.04 1.67 1.97 1uwoA6 ARG 20 HG3 -0.12 -0.12 0.07 -0.04 1.67 1.46 1uwoA6 ARG 20 HD2 -0.07 0.02 -0.00 -0.04 3.22 3.12 1uwoA6 ARG 20 HD3 -0.10 0.07 -0.05 -0.04 3.22 3.10 1uwoA6 GLU 21 H -0.07 0.17 -0.14 -0.55 8.60 8.02 1uwoA6 GLU 21 HA -0.04 0.06 0.79 -0.75 4.29 4.35 1uwoA6 GLU 21 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.02 1uwoA6 GLU 21 HB3 -0.06 0.01 0.19 -0.04 1.99 2.09 1uwoA6 GLU 21 HG2 -0.04 -0.23 0.01 -0.04 2.34 2.04 1uwoA6 GLU 21 HG3 -0.05 0.08 -0.38 -0.04 2.34 1.96 1uwoA6 GLY 22 H -0.04 0.03 0.14 -0.55 8.43 8.02 1uwoA6 GLY 22 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1uwoA6 GLY 22 HA3 -0.05 -0.13 0.37 -0.51 4.01 3.69 1uwoA6 ASP 23 H -0.05 -0.09 0.17 -0.55 8.40 7.88 1uwoA6 ASP 23 HA -0.05 0.16 0.59 -0.75 4.63 4.57 1uwoA6 ASP 23 HB2 -0.04 -0.11 0.21 -0.04 2.71 2.73 1uwoA6 ASP 23 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 1uwoA6 LYS 24 H -0.09 -0.18 0.11 -0.55 8.42 7.71 1uwoA6 LYS 24 HA -0.31 0.20 -0.15 -0.75 4.32 3.30 1uwoA6 LYS 24 HB2 -0.77 -0.11 0.19 -0.04 1.87 1.13 1uwoA6 LYS 24 HB3 -0.26 0.31 0.24 -0.04 1.79 2.04 1uwoA6 LYS 24 HG2 -0.13 0.04 -0.76 -0.04 1.46 0.57 1uwoA6 LYS 24 HG3 -0.24 -0.11 -0.26 -0.04 1.46 0.81 1uwoA6 LYS 24 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.48 1uwoA6 LYS 24 HD3 -0.28 -0.03 -0.02 -0.04 1.68 1.31 1uwoA6 LYS 24 HE2 -0.06 0.10 -0.07 -0.04 2.99 2.92 1uwoA6 LYS 24 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1uwoA6 HIS 25 H -0.13 0.02 0.22 -0.55 8.41 7.97 1uwoA6 HIS 25 HA -0.15 0.23 0.91 -0.75 4.63 4.86 1uwoA6 HIS 25 HB2 -0.07 -0.10 0.07 -0.04 3.26 3.13 1uwoA6 HIS 25 HB3 0.02 0.01 0.01 -0.04 3.20 3.19 1uwoA6 HIS 25 HD2 0.17 -0.05 0.07 -0.04 6.97 7.11 1uwoA6 HIS 25 HE1 0.15 0.01 -0.03 -0.04 7.75 7.84 1uwoA6 LYS 26 H -0.21 0.04 0.19 -0.55 8.42 7.89 1uwoA6 LYS 26 HA -0.07 0.32 0.66 -0.75 4.32 4.47 1uwoA6 LYS 26 HB2 0.02 -0.32 -0.01 -0.04 1.87 1.52 1uwoA6 LYS 26 HB3 0.09 0.19 -0.13 -0.04 1.79 1.89 1uwoA6 LYS 26 HG2 -0.05 -0.10 0.04 -0.04 1.46 1.30 1uwoA6 LYS 26 HG3 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1uwoA6 LYS 26 HD2 0.04 0.05 -0.12 -0.04 1.69 1.62 1uwoA6 LYS 26 HD3 0.08 -0.03 -0.24 -0.04 1.68 1.45 1uwoA6 LYS 26 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1uwoA6 LYS 26 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1uwoA6 LEU 27 H 0.02 0.11 0.24 -0.55 8.37 8.19 1uwoA6 LEU 27 HA -0.09 0.23 0.97 -0.75 4.35 4.71 1uwoA6 LEU 27 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1uwoA6 LEU 27 HB3 -0.05 -0.07 -0.11 -0.04 1.64 1.36 1uwoA6 LEU 27 HG -0.16 -0.02 -0.36 -0.04 1.64 1.05 1uwoA6 LEU 27 HD13 0.09 0.01 -0.13 -0.04 0.93 0.85 1uwoA6 LEU 27 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 1uwoA6 LYS 28 H -0.04 0.19 0.15 -0.55 8.42 8.16 1uwoA6 LYS 28 HA -0.03 0.18 0.39 -0.75 4.32 4.10 1uwoA6 LYS 28 HB2 -0.03 0.12 0.08 -0.04 1.87 2.00 1uwoA6 LYS 28 HB3 -0.02 -0.04 0.17 -0.04 1.79 1.86 1uwoA6 LYS 28 HG2 -0.02 -0.18 -0.04 -0.04 1.46 1.18 1uwoA6 LYS 28 HG3 -0.02 -0.09 0.15 -0.04 1.46 1.46 1uwoA6 LYS 28 HD2 -0.02 0.06 0.04 -0.04 1.69 1.74 1uwoA6 LYS 28 HD3 -0.02 0.04 0.03 -0.04 1.68 1.70 1uwoA6 LYS 28 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 1uwoA6 LYS 28 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1uwoA6 LYS 29 H -0.03 0.20 0.19 -0.55 8.42 8.23 1uwoA6 LYS 29 HA -0.06 0.09 0.36 -0.75 4.32 3.96 1uwoA6 LYS 29 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 1uwoA6 LYS 29 HB3 -0.02 0.05 0.17 -0.04 1.79 1.94 1uwoA6 LYS 29 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.46 1uwoA6 LYS 29 HG3 -0.02 0.00 -0.14 -0.04 1.46 1.27 1uwoA6 LYS 29 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1uwoA6 LYS 29 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.58 1uwoA6 LYS 29 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1uwoA6 LYS 29 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1uwoA6 SER 30 H -0.02 -0.06 -0.78 -0.55 8.46 7.05 1uwoA6 SER 30 HA -0.00 0.10 0.48 -0.75 4.49 4.31 1uwoA6 SER 30 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 1uwoA6 SER 30 HB3 0.01 0.07 -0.08 -0.04 3.93 3.89 1uwoA6 GLU 31 H -0.01 0.05 0.00 -0.55 8.60 8.09 1uwoA6 GLU 31 HA 0.09 0.06 0.34 -0.75 4.29 4.03 1uwoA6 GLU 31 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 1uwoA6 GLU 31 HB3 0.02 0.04 -0.07 -0.04 1.99 1.93 1uwoA6 GLU 31 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 1uwoA6 GLU 31 HG3 0.07 0.12 0.00 -0.04 2.34 2.49 1uwoA6 LEU 32 H -0.07 0.44 -0.52 -0.55 8.37 7.66 1uwoA6 LEU 32 HA -0.32 0.00 0.31 -0.75 4.35 3.59 1uwoA6 LEU 32 HB2 -0.16 0.08 0.10 -0.04 1.64 1.62 1uwoA6 LEU 32 HB3 -0.53 -0.03 -0.03 -0.04 1.64 1.00 1uwoA6 LEU 32 HG -0.13 0.14 -0.32 -0.04 1.64 1.29 1uwoA6 LEU 32 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 1uwoA6 LEU 32 HD23 -0.34 -0.03 -0.07 -0.04 0.89 0.41 1uwoA6 LYS 33 H -0.04 0.44 -0.02 -0.55 8.42 8.25 1uwoA6 LYS 33 HA 0.05 -0.09 0.31 -0.75 4.32 3.84 1uwoA6 LYS 33 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 1uwoA6 LYS 33 HB3 0.03 0.01 -0.02 -0.04 1.79 1.78 1uwoA6 LYS 33 HG2 0.02 -0.11 0.06 -0.04 1.46 1.39 1uwoA6 LYS 33 HG3 -0.00 0.06 0.09 -0.04 1.46 1.56 1uwoA6 LYS 33 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 1uwoA6 LYS 33 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1uwoA6 LYS 33 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1uwoA6 LYS 33 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1uwoA6 GLU 34 H 0.05 0.37 -0.88 -0.55 8.60 7.61 1uwoA6 GLU 34 HA 0.10 0.00 0.44 -0.75 4.29 4.08 1uwoA6 GLU 34 HB2 0.15 0.23 0.24 -0.04 2.09 2.67 1uwoA6 GLU 34 HB3 0.32 -0.06 0.08 -0.04 1.99 2.29 1uwoA6 GLU 34 HG2 0.14 -0.02 0.00 -0.04 2.34 2.42 1uwoA6 GLU 34 HG3 0.13 -0.03 0.03 -0.04 2.34 2.43 1uwoA6 LEU 35 H 0.04 0.47 0.17 -0.55 8.37 8.50 1uwoA6 LEU 35 HA -0.10 -0.08 0.34 -0.75 4.35 3.76 1uwoA6 LEU 35 HB2 0.41 0.09 0.15 -0.04 1.64 2.25 1uwoA6 LEU 35 HB3 0.18 -0.05 -0.03 -0.04 1.64 1.69 1uwoA6 LEU 35 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 1uwoA6 LEU 35 HD13 -1.03 -0.01 0.03 -0.04 0.93 -0.12 1uwoA6 LEU 35 HD23 -0.42 0.01 0.07 -0.04 0.89 0.51 1uwoA6 ILE 36 H 0.29 0.48 -0.44 -0.55 8.25 8.04 1uwoA6 ILE 36 HA 0.05 -0.09 0.29 -0.75 4.18 3.67 1uwoA6 ILE 36 HB 0.15 0.16 0.05 -0.04 1.89 2.21 1uwoA6 ILE 36 HG12 0.25 -0.11 -0.09 -0.04 1.49 1.49 1uwoA6 ILE 36 HG13 0.48 -0.04 -0.10 -0.04 1.21 1.51 1uwoA6 ILE 36 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1uwoA6 ILE 36 HD13 0.23 0.03 -0.30 -0.04 0.88 0.80 1uwoA6 ASN 37 H 0.09 0.45 -0.13 -0.55 8.53 8.40 1uwoA6 ASN 37 HA 0.06 0.25 0.36 -0.75 4.76 4.67 1uwoA6 ASN 37 HB2 0.07 -0.20 0.26 -0.04 2.88 2.96 1uwoA6 ASN 37 HB3 0.05 -0.02 0.17 -0.04 2.79 2.95 1uwoA6 ASN 37 HD21 0.05 -0.20 0.02 -0.04 7.03 6.86 1uwoA6 ASN 37 HD22 0.05 -0.15 0.06 -0.04 7.74 7.66 1uwoA6 ASN 38 H 0.09 0.35 0.05 -0.55 8.53 8.47 1uwoA6 ASN 38 HA 0.07 -0.02 0.29 -0.75 4.76 4.34 1uwoA6 ASN 38 HB2 0.15 0.06 -0.01 -0.04 2.88 3.04 1uwoA6 ASN 38 HB3 0.15 -0.02 -0.02 -0.04 2.79 2.85 1uwoA6 ASN 38 HD21 0.08 0.00 0.02 -0.04 7.03 7.09 1uwoA6 ASN 38 HD22 0.07 -0.02 -0.00 -0.04 7.74 7.75 1uwoA6 GLU 39 H 0.05 0.21 -0.08 -0.55 8.60 8.24 1uwoA6 GLU 39 HA 0.03 -0.01 0.46 -0.75 4.29 4.02 1uwoA6 GLU 39 HB2 0.01 -0.09 0.09 -0.04 2.09 2.05 1uwoA6 GLU 39 HB3 -0.04 0.15 0.10 -0.04 1.99 2.17 1uwoA6 GLU 39 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.02 1uwoA6 GLU 39 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1uwoA6 LEU 40 H 0.01 0.39 -0.24 -0.55 8.37 7.98 1uwoA6 LEU 40 HA 0.05 -0.03 0.79 -0.75 4.35 4.41 1uwoA6 LEU 40 HB2 -0.02 -0.04 0.23 -0.04 1.64 1.77 1uwoA6 LEU 40 HB3 0.04 -0.15 0.25 -0.04 1.64 1.74 1uwoA6 LEU 40 HG 0.06 -0.08 0.01 -0.04 1.64 1.60 1uwoA6 LEU 40 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.57 1uwoA6 LEU 40 HD23 -0.08 0.02 -0.36 -0.04 0.89 0.43 1uwoA6 SER 41 H 0.04 0.34 -0.28 -0.55 8.46 8.01 1uwoA6 SER 41 HA 0.04 0.09 0.54 -0.75 4.49 4.41 1uwoA6 SER 41 HB2 0.00 -0.16 0.08 -0.04 3.95 3.83 1uwoA6 SER 41 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.88 1uwoA6 HIS 42 H 0.12 0.11 -0.22 -0.55 8.41 7.88 1uwoA6 HIS 42 HA -0.16 0.16 0.59 -0.75 4.63 4.47 1uwoA6 HIS 42 HB2 -0.04 0.06 0.14 -0.04 3.26 3.39 1uwoA6 HIS 42 HB3 -0.02 -0.11 0.17 -0.04 3.20 3.19 1uwoA6 HIS 42 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1uwoA6 HIS 42 HE1 -0.27 -0.00 0.01 -0.04 7.75 7.44 1uwoA6 PHE 43 H 0.21 0.16 0.02 -0.55 8.34 8.17 1uwoA6 PHE 43 HA 0.07 0.21 0.76 -0.75 4.62 4.90 1uwoA6 PHE 43 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1uwoA6 PHE 43 HB3 0.14 -0.01 0.18 -0.04 3.06 3.33 1uwoA6 PHE 43 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 1uwoA6 PHE 43 HE2 -0.34 0.01 -0.00 -0.04 7.38 7.00 1uwoA6 PHE 43 HZ -0.37 0.01 -0.01 -0.04 7.32 6.91 1uwoA6 LEU 44 H 0.11 0.11 -0.65 -0.55 8.37 7.39 1uwoA6 LEU 44 HA 0.08 -0.08 0.63 -0.75 4.35 4.23 1uwoA6 LEU 44 HB2 0.07 0.63 0.12 -0.04 1.64 2.41 1uwoA6 LEU 44 HB3 0.05 -0.24 0.12 -0.04 1.64 1.53 1uwoA6 LEU 44 HG 0.11 0.19 -0.68 -0.04 1.64 1.22 1uwoA6 LEU 44 HD13 0.16 0.06 -0.12 -0.04 0.93 0.99 1uwoA6 LEU 44 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 1uwoA6 GLU 45 H 0.05 0.17 -0.28 -0.55 8.60 8.00 1uwoA6 GLU 45 HA 0.04 0.11 0.46 -0.75 4.29 4.15 1uwoA6 GLU 45 HB2 0.02 0.34 0.19 -0.04 2.09 2.60 1uwoA6 GLU 45 HB3 0.03 -0.19 0.12 -0.04 1.99 1.90 1uwoA6 GLU 45 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 1uwoA6 GLU 45 HG3 0.02 0.01 -0.30 -0.04 2.34 2.03 1uwoA6 GLU 46 H 0.03 0.09 -0.17 -0.55 8.60 8.01 1uwoA6 GLU 46 HA 0.03 0.26 0.83 -0.75 4.29 4.65 1uwoA6 GLU 46 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.02 1uwoA6 GLU 46 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 1uwoA6 GLU 46 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 1uwoA6 GLU 46 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1uwoA6 ILE 47 H 0.04 0.25 -0.74 -0.55 8.25 7.25 1uwoA6 ILE 47 HA 0.02 -0.04 0.37 -0.75 4.18 3.78 1uwoA6 ILE 47 HB 0.02 0.12 0.23 -0.04 1.89 2.21 1uwoA6 ILE 47 HG12 0.04 0.14 -0.11 -0.04 1.49 1.52 1uwoA6 ILE 47 HG13 0.03 0.06 -0.75 -0.04 1.21 0.51 1uwoA6 ILE 47 HG23 0.00 -0.08 0.11 -0.04 0.93 0.92 1uwoA6 ILE 47 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.83 1uwoA6 LYS 48 H 0.03 0.16 0.06 -0.55 8.42 8.11 1uwoA6 LYS 48 HA 0.03 0.09 0.26 -0.75 4.32 3.94 1uwoA6 LYS 48 HB2 0.02 0.08 0.01 -0.04 1.87 1.95 1uwoA6 LYS 48 HB3 0.04 0.06 0.10 -0.04 1.79 1.95 1uwoA6 LYS 48 HG2 -0.01 -0.41 0.01 -0.04 1.46 1.01 1uwoA6 LYS 48 HG3 -0.02 0.10 -0.08 -0.04 1.46 1.43 1uwoA6 LYS 48 HD2 0.03 0.08 0.11 -0.04 1.69 1.87 1uwoA6 LYS 48 HD3 -0.05 -0.13 0.09 -0.04 1.68 1.54 1uwoA6 LYS 48 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1uwoA6 LYS 48 HE3 0.02 0.04 0.02 -0.04 2.99 3.04 1uwoA6 GLU 49 H 0.00 -0.33 -0.80 -0.55 8.60 6.92 1uwoA6 GLU 49 HA 0.01 0.14 0.28 -0.75 4.29 3.96 1uwoA6 GLU 49 HB2 0.01 0.01 -0.54 -0.04 2.09 1.53 1uwoA6 GLU 49 HB3 0.00 -0.05 0.13 -0.04 1.99 2.04 1uwoA6 GLU 49 HG2 0.01 0.12 0.25 -0.04 2.34 2.68 1uwoA6 GLU 49 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38 1uwoA6 GLN 50 H 0.00 0.25 0.06 -0.55 8.47 8.24 1uwoA6 GLN 50 HA -0.01 -0.08 0.31 -0.75 4.36 3.83 1uwoA6 GLN 50 HB2 -0.01 0.20 0.16 -0.04 2.15 2.47 1uwoA6 GLN 50 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1uwoA6 GLN 50 HG2 0.00 -0.09 -0.59 -0.04 2.40 1.69 1uwoA6 GLN 50 HG3 0.00 0.06 -0.11 -0.04 2.39 2.30 1uwoA6 GLN 50 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 1uwoA6 GLN 50 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1uwoA6 GLU 51 H -0.03 -0.08 -0.18 -0.55 8.60 7.76 1uwoA6 GLU 51 HA -0.06 0.32 0.63 -0.75 4.29 4.42 1uwoA6 GLU 51 HB2 -0.06 -0.03 -0.03 -0.04 2.09 1.93 1uwoA6 GLU 51 HB3 -0.13 -0.12 0.15 -0.04 1.99 1.84 1uwoA6 GLU 51 HG2 -0.15 0.02 -0.02 -0.04 2.34 2.15 1uwoA6 GLU 51 HG3 -0.06 0.08 -0.04 -0.04 2.34 2.27 1uwoA6 VAL 52 H -0.10 0.11 0.13 -0.55 8.24 7.84 1uwoA6 VAL 52 HA -0.16 0.21 0.63 -0.75 4.13 4.05 1uwoA6 VAL 52 HB -0.05 0.04 0.02 -0.04 2.12 2.08 1uwoA6 VAL 52 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.78 1uwoA6 VAL 52 HG23 -0.25 0.04 -0.02 -0.04 0.95 0.68 1uwoA6 VAL 53 H -0.02 -0.03 -0.12 -0.55 8.24 7.52 1uwoA6 VAL 53 HA 0.05 0.15 0.48 -0.75 4.13 4.06 1uwoA6 VAL 53 HB 0.01 -0.10 0.05 -0.04 2.12 2.03 1uwoA6 VAL 53 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 1uwoA6 VAL 53 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 1uwoA6 ASP 54 H -0.02 -0.02 -0.61 -0.55 8.40 7.20 1uwoA6 ASP 54 HA -0.01 0.10 0.47 -0.75 4.63 4.43 1uwoA6 ASP 54 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.72 1uwoA6 ASP 54 HB3 -0.01 0.13 0.06 -0.04 2.70 2.83 1uwoA6 LYS 55 H -0.03 0.29 -0.22 -0.55 8.42 7.90 1uwoA6 LYS 55 HA 0.00 0.09 0.42 -0.75 4.32 4.08 1uwoA6 LYS 55 HB2 -0.02 0.14 0.15 -0.04 1.87 2.09 1uwoA6 LYS 55 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.76 1uwoA6 LYS 55 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 1uwoA6 LYS 55 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1uwoA6 LYS 55 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 1uwoA6 LYS 55 HD3 0.08 0.01 -0.01 -0.04 1.68 1.71 1uwoA6 LYS 55 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1uwoA6 LYS 55 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1uwoA6 VAL 56 H -0.01 0.33 -0.20 -0.55 8.24 7.81 1uwoA6 VAL 56 HA 0.04 0.03 0.35 -0.75 4.13 3.79 1uwoA6 VAL 56 HB 0.05 0.12 0.20 -0.04 2.12 2.45 1uwoA6 VAL 56 HG13 0.10 -0.06 -0.02 -0.04 0.97 0.95 1uwoA6 VAL 56 HG23 0.19 -0.02 0.01 -0.04 0.95 1.10 1uwoA6 MET 57 H -0.00 0.32 -0.45 -0.55 8.47 7.79 1uwoA6 MET 57 HA -0.06 -0.05 0.29 -0.75 4.52 3.94 1uwoA6 MET 57 HB2 -0.04 0.13 0.21 -0.04 2.15 2.41 1uwoA6 MET 57 HB3 -0.02 0.15 0.13 -0.04 2.03 2.25 1uwoA6 MET 57 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.54 1uwoA6 MET 57 HG3 -0.02 -0.03 -0.30 -0.04 2.56 2.17 1uwoA6 MET 57 HE3 -0.04 0.02 -0.01 -0.04 2.10 2.03 1uwoA6 GLU 58 H -0.00 0.39 -0.54 -0.55 8.60 7.90 1uwoA6 GLU 58 HA 0.00 -0.06 0.40 -0.75 4.29 3.88 1uwoA6 GLU 58 HB2 0.01 0.30 0.20 -0.04 2.09 2.57 1uwoA6 GLU 58 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 1uwoA6 GLU 58 HG2 0.00 -0.07 0.05 -0.04 2.34 2.29 1uwoA6 GLU 58 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 1uwoA6 THR 59 H 0.01 0.41 -0.05 -0.55 8.28 8.10 1uwoA6 THR 59 HA 0.02 0.06 0.51 -0.75 4.39 4.22 1uwoA6 THR 59 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1uwoA6 THR 59 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 1uwoA6 LEU 60 H 0.00 0.44 -0.63 -0.55 8.37 7.63 1uwoA6 LEU 60 HA 0.02 0.03 0.53 -0.75 4.35 4.17 1uwoA6 LEU 60 HB2 -0.07 0.12 0.05 -0.04 1.64 1.70 1uwoA6 LEU 60 HB3 -0.10 -0.13 0.08 -0.04 1.64 1.45 1uwoA6 LEU 60 HG -0.00 0.21 -0.54 -0.04 1.64 1.27 1uwoA6 LEU 60 HD13 -0.45 -0.03 -0.11 -0.04 0.93 0.30 1uwoA6 LEU 60 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 1uwoA6 ASP 61 H 0.01 0.39 -0.56 -0.55 8.40 7.69 1uwoA6 ASP 61 HA 0.01 0.00 0.48 -0.75 4.63 4.37 1uwoA6 ASP 61 HB2 0.01 -0.44 0.19 -0.04 2.71 2.43 1uwoA6 ASP 61 HB3 0.00 0.19 0.16 -0.04 2.70 3.01 1uwoA6 ASN 62 H 0.04 0.49 0.10 -0.55 8.53 8.61 1uwoA6 ASN 62 HA 0.05 0.00 0.29 -0.75 4.76 4.36 1uwoA6 ASN 62 HB2 0.09 0.09 0.04 -0.04 2.88 3.05 1uwoA6 ASN 62 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 1uwoA6 ASN 62 HD21 0.07 0.02 -0.06 -0.04 7.03 7.02 1uwoA6 ASN 62 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 1uwoA6 ASP 63 H 0.03 -0.25 -0.74 -0.55 8.40 6.89 1uwoA6 ASP 63 HA 0.02 0.11 0.27 -0.75 4.63 4.28 1uwoA6 ASP 63 HB2 0.03 -0.11 -0.47 -0.04 2.71 2.12 1uwoA6 ASP 63 HB3 0.02 0.00 0.17 -0.04 2.70 2.84 1uwoA6 GLY 64 H 0.02 0.06 -0.05 -0.55 8.43 7.91 1uwoA6 GLY 64 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1uwoA6 GLY 64 HA3 0.01 0.20 0.55 -0.51 4.01 4.26 1uwoA6 ASP 65 H 0.00 -0.00 0.13 -0.55 8.40 7.98 1uwoA6 ASP 65 HA 0.00 0.14 0.39 -0.75 4.63 4.40 1uwoA6 ASP 65 HB2 0.01 -0.11 -0.50 -0.04 2.71 2.07 1uwoA6 ASP 65 HB3 0.01 -0.10 -0.06 -0.04 2.70 2.51 1uwoA6 GLY 66 H 0.00 -0.00 0.12 -0.55 8.43 8.00 1uwoA6 GLY 66 HA2 -0.01 0.09 0.33 -0.51 4.01 3.90 1uwoA6 GLY 66 HA3 -0.01 0.19 0.88 -0.51 4.01 4.56 1uwoA6 GLU 67 H 0.01 0.05 -0.32 -0.55 8.60 7.79 1uwoA6 GLU 67 HA -0.00 0.05 0.29 -0.75 4.29 3.88 1uwoA6 GLU 67 HB2 0.03 -0.05 0.08 -0.04 2.09 2.10 1uwoA6 GLU 67 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 1uwoA6 GLU 67 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.18 1uwoA6 GLU 67 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 1uwoA6 CYS 68 H 0.02 0.29 0.39 -0.55 8.50 8.65 1uwoA6 CYS 68 HA 0.07 0.42 0.60 -0.75 4.58 4.91 1uwoA6 CYS 68 HB2 -0.01 0.12 0.17 -0.04 2.97 3.21 1uwoA6 CYS 68 HB3 0.13 -0.26 0.21 -0.04 2.97 3.01 1uwoA6 ASP 69 H 0.12 0.13 0.18 -0.55 8.40 8.29 1uwoA6 ASP 69 HA 0.42 0.41 0.97 -0.75 4.63 5.68 1uwoA6 ASP 69 HB2 0.13 0.11 0.04 -0.04 2.71 2.95 1uwoA6 ASP 69 HB3 0.10 -0.16 0.07 -0.04 2.70 2.66 1uwoA6 PHE 70 H 0.22 0.26 0.19 -0.55 8.34 8.45 1uwoA6 PHE 70 HA -1.36 0.12 0.42 -0.75 4.62 3.05 1uwoA6 PHE 70 HB2 -0.02 0.07 0.21 -0.04 3.15 3.37 1uwoA6 PHE 70 HB3 -0.09 0.01 0.04 -0.04 3.06 2.98 1uwoA6 PHE 70 HD2 0.08 -0.01 0.00 -0.04 7.28 7.31 1uwoA6 PHE 70 HE2 0.13 0.03 -0.01 -0.04 7.38 7.49 1uwoA6 PHE 70 HZ 0.06 -0.02 0.10 -0.04 7.32 7.42 1uwoA6 GLN 71 H 0.12 0.15 -0.03 -0.55 8.47 8.16 1uwoA6 GLN 71 HA 0.08 0.08 0.41 -0.75 4.36 4.18 1uwoA6 GLN 71 HB2 0.05 0.04 0.01 -0.04 2.15 2.22 1uwoA6 GLN 71 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1uwoA6 GLN 71 HG2 0.04 0.08 0.05 -0.04 2.40 2.54 1uwoA6 GLN 71 HG3 0.08 -0.09 0.11 -0.04 2.39 2.45 1uwoA6 GLN 71 HE21 0.06 0.03 0.05 -0.04 6.97 7.07 1uwoA6 GLN 71 HE22 0.08 0.06 0.05 -0.04 7.69 7.84 1uwoA6 GLU 72 H 0.03 0.02 -0.44 -0.55 8.60 7.67 1uwoA6 GLU 72 HA 0.05 0.11 0.43 -0.75 4.29 4.12 1uwoA6 GLU 72 HB2 0.07 -0.07 0.05 -0.04 2.09 2.09 1uwoA6 GLU 72 HB3 0.05 0.16 0.10 -0.04 1.99 2.26 1uwoA6 GLU 72 HG2 0.05 -0.11 -0.06 -0.04 2.34 2.18 1uwoA6 GLU 72 HG3 0.07 -0.17 0.04 -0.04 2.34 2.24 1uwoA6 PHE 73 H -0.05 0.31 -0.46 -0.55 8.34 7.58 1uwoA6 PHE 73 HA 0.09 0.02 0.46 -0.75 4.62 4.44 1uwoA6 PHE 73 HB2 -0.97 0.01 0.02 -0.04 3.15 2.16 1uwoA6 PHE 73 HB3 -0.83 0.15 0.27 -0.04 3.06 2.61 1uwoA6 PHE 73 HD2 -0.06 -0.02 -0.05 -0.04 7.28 7.11 1uwoA6 PHE 73 HE2 0.05 -0.06 -0.21 -0.04 7.38 7.12 1uwoA6 PHE 73 HZ 0.02 -0.01 0.03 -0.04 7.32 7.32 1uwoA6 MET 74 H -0.04 0.48 -0.01 -0.55 8.47 8.35 1uwoA6 MET 74 HA -0.47 0.06 0.42 -0.75 4.52 3.78 1uwoA6 MET 74 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1uwoA6 MET 74 HB3 -0.08 0.00 -0.01 -0.04 2.03 1.91 1uwoA6 MET 74 HG2 0.13 -0.01 0.02 -0.04 2.63 2.73 1uwoA6 MET 74 HG3 0.12 0.00 0.02 -0.04 2.56 2.66 1uwoA6 MET 74 HE3 0.18 -0.00 -0.02 -0.04 2.10 2.22 1uwoA6 ALA 75 H -0.04 0.45 -0.06 -0.55 8.40 8.20 1uwoA6 ALA 75 HA -0.05 0.01 0.34 -0.75 4.34 3.88 1uwoA6 ALA 75 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1uwoA6 PHE 76 H 0.04 0.21 -0.93 -0.55 8.34 7.11 1uwoA6 PHE 76 HA -0.05 -0.02 0.36 -0.75 4.62 4.16 1uwoA6 PHE 76 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 1uwoA6 PHE 76 HB3 -0.12 0.20 0.33 -0.04 3.06 3.43 1uwoA6 PHE 76 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.23 1uwoA6 PHE 76 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1uwoA6 PHE 76 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 1uwoA6 VAL 77 H -0.63 0.53 0.03 -0.55 8.24 7.62 1uwoA6 VAL 77 HA -0.92 -0.01 0.33 -0.75 4.13 2.78 1uwoA6 VAL 77 HB -0.54 0.10 0.08 -0.04 2.12 1.73 1uwoA6 VAL 77 HG13 -0.28 -0.01 -0.07 -0.04 0.97 0.57 1uwoA6 VAL 77 HG23 -0.75 0.00 -0.01 -0.04 0.95 0.15 1uwoA6 ALA 78 H -0.25 0.35 -0.79 -0.55 8.40 7.16 1uwoA6 ALA 78 HA -0.13 0.01 0.42 -0.75 4.34 3.89 1uwoA6 ALA 78 HB3 -0.09 0.09 0.05 -0.04 1.41 1.42 1uwoA6 MET 79 H -0.11 0.63 -0.23 -0.55 8.47 8.22 1uwoA6 MET 79 HA -0.02 -0.03 0.72 -0.75 4.52 4.44 1uwoA6 MET 79 HB2 0.02 0.01 0.26 -0.04 2.15 2.40 1uwoA6 MET 79 HB3 0.00 -0.06 0.06 -0.04 2.03 2.00 1uwoA6 MET 79 HG2 0.01 -0.06 0.02 -0.04 2.63 2.56 1uwoA6 MET 79 HG3 -0.01 0.17 0.09 -0.04 2.56 2.77 1uwoA6 MET 79 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.05 1uwoA6 VAL 80 H -0.07 0.44 0.11 -0.55 8.24 8.17 1uwoA6 VAL 80 HA -0.06 -0.05 0.25 -0.75 4.13 3.51 1uwoA6 VAL 80 HB -0.10 0.09 -0.08 -0.04 2.12 1.99 1uwoA6 VAL 80 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 1uwoA6 VAL 80 HG23 -0.05 0.05 -0.01 -0.04 0.95 0.90 1uwoA6 THR 81 H -0.12 0.11 -1.13 -0.55 8.28 6.59 1uwoA6 THR 81 HA -0.01 0.05 0.61 -0.75 4.39 4.29 1uwoA6 THR 81 HB -0.10 0.03 0.20 -0.04 4.32 4.42 1uwoA6 THR 81 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1uwoA6 THR 82 H -0.05 0.43 0.02 -0.55 8.28 8.13 1uwoA6 THR 82 HA 0.02 0.03 0.63 -0.75 4.39 4.32 1uwoA6 THR 82 HB -0.03 0.39 0.37 -0.04 4.32 5.01 1uwoA6 THR 82 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.06 1uwoA6 ALA 83 H -0.00 0.21 0.32 -0.55 8.40 8.37 1uwoA6 ALA 83 HA 0.10 -0.02 0.30 -0.75 4.34 3.96 1uwoA6 ALA 83 HB3 -0.01 -0.07 -0.12 -0.04 1.41 1.17 1uwoA6 CYS 84 H -0.02 0.28 -0.87 -0.55 8.50 7.35 1uwoA6 CYS 84 HA -0.17 -0.02 0.42 -0.75 4.58 4.06 1uwoA6 CYS 84 HB2 -0.07 -0.05 0.08 -0.04 2.97 2.89 1uwoA6 CYS 84 HB3 0.01 0.18 0.09 -0.04 2.97 3.21 1uwoA6 HIS 85 H 0.10 0.35 0.03 -0.55 8.41 8.35 1uwoA6 HIS 85 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1uwoA6 HIS 85 HB2 -0.03 0.13 0.29 -0.04 3.26 3.62 1uwoA6 HIS 85 HB3 -0.02 -0.08 0.18 -0.04 3.20 3.24 1uwoA6 HIS 85 HD2 -0.08 -0.00 -0.15 -0.04 6.97 6.70 1uwoA6 HIS 85 HE1 -0.05 -0.02 0.01 -0.04 7.75 7.65 1uwoA6 GLU 86 H 0.16 0.40 -0.11 -0.55 8.60 8.50 1uwoA6 GLU 86 HA 0.08 -0.04 0.31 -0.75 4.29 3.90 1uwoA6 GLU 86 HB2 0.07 -0.02 -0.01 -0.04 2.09 2.08 1uwoA6 GLU 86 HB3 0.08 0.07 -0.10 -0.04 1.99 2.01 1uwoA6 GLU 86 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 1uwoA6 GLU 86 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.25 1uwoA6 PHE 87 H 0.21 0.32 -0.61 -0.55 8.34 7.72 1uwoA6 PHE 87 HA -0.09 -0.08 0.39 -0.75 4.62 4.09 1uwoA6 PHE 87 HB2 -0.18 0.20 0.39 -0.04 3.15 3.51 1uwoA6 PHE 87 HB3 -0.36 -0.09 0.03 -0.04 3.06 2.59 1uwoA6 PHE 87 HD2 -0.13 0.14 0.03 -0.04 7.28 7.28 1uwoA6 PHE 87 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.21 1uwoA6 PHE 87 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.18 1uwoA6 PHE 88 H 0.02 0.54 0.03 -0.55 8.34 8.38 1uwoA6 PHE 88 HA -0.03 -0.08 0.42 -0.75 4.62 4.19 1uwoA6 PHE 88 HB2 -0.27 0.15 0.23 -0.04 3.15 3.22 1uwoA6 PHE 88 HB3 -0.15 -0.01 0.03 -0.04 3.06 2.89 1uwoA6 PHE 88 HD2 -0.30 0.01 0.02 -0.04 7.28 6.97 1uwoA6 PHE 88 HE2 -0.31 -0.04 0.01 -0.04 7.38 6.99 1uwoA6 PHE 88 HZ 0.07 -0.04 0.02 -0.04 7.32 7.34 1uwoA6 GLU 89 H 0.09 0.33 -0.29 -0.55 8.60 8.18 1uwoA6 GLU 89 HA 0.06 0.01 0.29 -0.75 4.29 3.89 1uwoA6 GLU 89 HB2 0.01 0.19 -0.48 -0.04 2.09 1.77 1uwoA6 GLU 89 HB3 0.05 -0.14 0.28 -0.04 1.99 2.13 1uwoA6 GLU 89 HG2 0.03 -0.13 0.11 -0.04 2.34 2.31 1uwoA6 GLU 89 HG3 -0.02 0.10 0.04 -0.04 2.34 2.42 1uwoA6 HIS 90 H 0.11 0.09 0.03 -0.55 8.41 8.09 1uwoA6 HIS 90 HA -0.00 0.17 0.62 -0.75 4.63 4.66 1uwoA6 HIS 90 HB2 0.03 -0.06 -0.21 -0.04 3.26 2.99 1uwoA6 HIS 90 HB3 0.01 0.02 0.20 -0.04 3.20 3.39 1uwoA6 HIS 90 HD2 -0.02 0.22 0.13 -0.04 6.97 7.26 1uwoA6 HIS 90 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 1uwoA6 GLU 91 H 0.03 0.22 -0.05 -0.55 8.60 8.25 1uwoA6 GLU 91 HA -0.01 0.06 0.21 -0.75 4.29 3.79 1uwoA6 GLU 91 HB2 -0.10 -0.02 -0.44 -0.04 2.09 1.48 1uwoA6 GLU 91 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 1uwoA6 GLU 91 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1uwoA6 GLU 91 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32