============================================================================= 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 72.072 -9.567 -16.786 -99.200 -91.000 HIS 15 0.900 77.925 -16.039 -17.084 -99.200 -91.000 TYR 17 0.840 78.643 -7.561 -9.919 -99.200 -91.000 HIS 25 0.900 69.485 -13.423 -18.851 -99.200 -91.000 HIS 42 0.900 84.769 8.342 -5.231 -99.200 -91.000 PHE 43 1.000 78.125 9.504 -11.986 -99.200 -91.000 PHE 70 1.000 73.214 -8.953 -20.680 -99.200 -91.000 PHE 73 1.000 74.606 -5.338 -16.383 -99.200 -91.000 PHE 76 1.000 71.259 -1.670 -11.052 -99.200 -91.000 HIS 85 0.900 75.313 14.024 -12.567 -99.200 -91.000 PHE 87 1.000 65.865 12.877 -5.551 -99.200 -91.000 PHE 88 1.000 74.249 16.999 -4.771 -99.200 -91.000 HIS 90 0.900 68.686 22.715 -9.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwoA15 SER 1 HA 0.00 0.07 0.21 -0.75 4.49 4.02 1uwoA15 SER 1 HB2 -0.00 0.09 0.08 -0.04 3.95 4.08 1uwoA15 SER 1 HB3 -0.00 -0.08 0.16 -0.04 3.93 3.96 1uwoA15 GLU 2 H -0.00 0.17 0.12 -0.55 8.60 8.35 1uwoA15 GLU 2 HA -0.01 0.17 0.63 -0.75 4.29 4.33 1uwoA15 GLU 2 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 1uwoA15 GLU 2 HB3 -0.01 -0.07 0.21 -0.04 1.99 2.08 1uwoA15 GLU 2 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.05 1uwoA15 GLU 2 HG3 -0.02 0.02 0.02 -0.04 2.34 2.33 1uwoA15 LEU 3 H -0.01 0.16 0.10 -0.55 8.37 8.08 1uwoA15 LEU 3 HA -0.01 0.09 0.38 -0.75 4.35 4.06 1uwoA15 LEU 3 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 1uwoA15 LEU 3 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 1uwoA15 LEU 3 HG -0.01 -0.00 0.10 -0.04 1.64 1.69 1uwoA15 LEU 3 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1uwoA15 LEU 3 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1uwoA15 GLU 4 H 0.00 0.02 -1.01 -0.55 8.60 7.06 1uwoA15 GLU 4 HA 0.01 0.13 0.63 -0.75 4.29 4.31 1uwoA15 GLU 4 HB2 0.00 0.03 -0.03 -0.04 2.09 2.06 1uwoA15 GLU 4 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 1uwoA15 GLU 4 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 1uwoA15 GLU 4 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1uwoA15 LYS 5 H 0.01 0.51 -0.05 -0.55 8.42 8.34 1uwoA15 LYS 5 HA 0.02 0.01 0.39 -0.75 4.32 4.00 1uwoA15 LYS 5 HB2 0.01 0.36 0.31 -0.04 1.87 2.50 1uwoA15 LYS 5 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 1uwoA15 LYS 5 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 1uwoA15 LYS 5 HG3 0.01 -0.01 0.08 -0.04 1.46 1.51 1uwoA15 LYS 5 HD2 0.01 0.06 0.05 -0.04 1.69 1.76 1uwoA15 LYS 5 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1uwoA15 LYS 5 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1uwoA15 LYS 5 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1uwoA15 ALA 6 H 0.01 0.36 -0.56 -0.55 8.40 7.66 1uwoA15 ALA 6 HA 0.02 0.03 0.45 -0.75 4.34 4.08 1uwoA15 ALA 6 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1uwoA15 MET 7 H 0.02 0.37 -0.36 -0.55 8.47 7.96 1uwoA15 MET 7 HA 0.06 0.01 0.47 -0.75 4.52 4.31 1uwoA15 MET 7 HB2 0.02 0.06 0.15 -0.04 2.15 2.33 1uwoA15 MET 7 HB3 0.03 0.14 0.19 -0.04 2.03 2.35 1uwoA15 MET 7 HG2 0.01 0.01 -0.03 -0.04 2.63 2.59 1uwoA15 MET 7 HG3 0.04 -0.04 -0.21 -0.04 2.56 2.32 1uwoA15 MET 7 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04 1uwoA15 VAL 8 H 0.05 0.43 -0.11 -0.55 8.24 8.06 1uwoA15 VAL 8 HA 0.08 0.05 0.44 -0.75 4.13 3.94 1uwoA15 VAL 8 HB 0.05 0.07 0.04 -0.04 2.12 2.24 1uwoA15 VAL 8 HG13 0.05 -0.00 0.02 -0.04 0.97 1.00 1uwoA15 VAL 8 HG23 0.03 0.03 -0.01 -0.04 0.95 0.97 1uwoA15 ALA 9 H 0.07 0.35 -0.42 -0.55 8.40 7.86 1uwoA15 ALA 9 HA 0.10 0.09 0.52 -0.75 4.34 4.30 1uwoA15 ALA 9 HB3 0.07 0.08 0.13 -0.04 1.41 1.65 1uwoA15 LEU 10 H 0.13 0.49 0.10 -0.55 8.37 8.54 1uwoA15 LEU 10 HA 0.39 -0.01 0.33 -0.75 4.35 4.31 1uwoA15 LEU 10 HB2 0.23 0.08 0.15 -0.04 1.64 2.05 1uwoA15 LEU 10 HB3 0.33 -0.08 0.01 -0.04 1.64 1.86 1uwoA15 LEU 10 HG 0.06 0.11 0.22 -0.04 1.64 1.99 1uwoA15 LEU 10 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1uwoA15 LEU 10 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.74 1uwoA15 ILE 11 H 0.26 0.43 -0.38 -0.55 8.25 8.01 1uwoA15 ILE 11 HA 0.58 -0.06 0.41 -0.75 4.18 4.36 1uwoA15 ILE 11 HB 0.21 0.13 0.16 -0.04 1.89 2.36 1uwoA15 ILE 11 HG12 0.49 -0.08 0.06 -0.04 1.49 1.92 1uwoA15 ILE 11 HG13 0.16 0.01 0.00 -0.04 1.21 1.34 1uwoA15 ILE 11 HG23 0.15 -0.03 -0.05 -0.04 0.93 0.95 1uwoA15 ILE 11 HD13 0.23 -0.01 -0.20 -0.04 0.88 0.87 1uwoA15 ASP 12 H 0.18 0.42 -0.32 -0.55 8.40 8.13 1uwoA15 ASP 12 HA 0.15 -0.02 0.45 -0.75 4.63 4.46 1uwoA15 ASP 12 HB2 0.11 0.31 0.28 -0.04 2.71 3.37 1uwoA15 ASP 12 HB3 0.12 0.01 0.10 -0.04 2.70 2.89 1uwoA15 VAL 13 H 0.20 0.49 -0.52 -0.55 8.24 7.87 1uwoA15 VAL 13 HA 0.33 0.05 0.68 -0.75 4.13 4.44 1uwoA15 VAL 13 HB 0.38 0.12 0.10 -0.04 2.12 2.68 1uwoA15 VAL 13 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.88 1uwoA15 VAL 13 HG23 0.28 0.00 -0.09 -0.04 0.95 1.10 1uwoA15 PHE 14 H -0.12 0.52 -0.02 -0.55 8.34 8.16 1uwoA15 PHE 14 HA -0.87 0.01 0.40 -0.75 4.62 3.41 1uwoA15 PHE 14 HB2 -1.65 0.05 0.08 -0.04 3.15 1.59 1uwoA15 PHE 14 HB3 -0.84 0.08 0.10 -0.04 3.06 2.35 1uwoA15 PHE 14 HD2 -1.41 0.05 -0.10 -0.04 7.28 5.77 1uwoA15 PHE 14 HE2 -0.45 -0.03 -0.25 -0.04 7.38 6.61 1uwoA15 PHE 14 HZ -0.46 0.00 -0.49 -0.04 7.32 6.33 1uwoA15 HIS 15 H 0.06 0.47 -0.06 -0.55 8.41 8.33 1uwoA15 HIS 15 HA -0.23 0.10 0.41 -0.75 4.63 4.15 1uwoA15 HIS 15 HB2 0.04 -0.02 0.07 -0.04 3.26 3.32 1uwoA15 HIS 15 HB3 0.02 0.05 0.06 -0.04 3.20 3.28 1uwoA15 HIS 15 HD2 -0.05 0.13 0.08 -0.04 6.97 7.08 1uwoA15 HIS 15 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1uwoA15 GLN 16 H 0.01 0.22 -0.40 -0.55 8.47 7.76 1uwoA15 GLN 16 HA -0.21 0.08 0.46 -0.75 4.36 3.93 1uwoA15 GLN 16 HB2 -0.01 0.05 0.21 -0.04 2.15 2.35 1uwoA15 GLN 16 HB3 0.05 -0.04 0.36 -0.04 2.02 2.35 1uwoA15 GLN 16 HG2 -0.26 -0.05 -0.06 -0.04 2.40 1.99 1uwoA15 GLN 16 HG3 -0.21 -0.02 -0.19 -0.04 2.39 1.92 1uwoA15 GLN 16 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1uwoA15 GLN 16 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1uwoA15 TYR 17 H 0.18 0.39 0.00 -0.55 8.29 8.32 1uwoA15 TYR 17 HA -0.07 0.01 0.37 -0.75 4.56 4.12 1uwoA15 TYR 17 HB2 -0.10 0.34 0.18 -0.04 3.06 3.44 1uwoA15 TYR 17 HB3 -0.04 -0.13 0.00 -0.04 2.98 2.77 1uwoA15 TYR 17 HD2 0.01 0.03 0.16 -0.04 7.15 7.31 1uwoA15 TYR 17 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1uwoA15 SER 18 H -0.18 0.30 -0.62 -0.55 8.46 7.41 1uwoA15 SER 18 HA -0.17 0.01 0.53 -0.75 4.49 4.11 1uwoA15 SER 18 HB2 -0.38 0.21 0.09 -0.04 3.95 3.83 1uwoA15 SER 18 HB3 -0.29 -0.32 -0.03 -0.04 3.93 3.26 1uwoA15 GLY 19 H -0.25 0.36 -0.40 -0.55 8.43 7.59 1uwoA15 GLY 19 HA2 -0.18 0.04 0.41 -0.51 4.01 3.77 1uwoA15 GLY 19 HA3 -0.24 -0.03 0.37 -0.51 4.01 3.60 1uwoA15 ARG 20 H -0.12 0.24 -0.76 -0.55 8.46 7.26 1uwoA15 ARG 20 HA -0.08 0.01 0.47 -0.75 4.34 3.99 1uwoA15 ARG 20 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.88 1uwoA15 ARG 20 HB3 -0.06 -0.11 0.07 -0.04 1.80 1.66 1uwoA15 ARG 20 HG2 -0.13 0.25 0.15 -0.04 1.67 1.90 1uwoA15 ARG 20 HG3 -0.12 -0.14 0.07 -0.04 1.67 1.44 1uwoA15 ARG 20 HD2 -0.10 0.00 -0.02 -0.04 3.22 3.06 1uwoA15 ARG 20 HD3 -0.15 0.07 -0.15 -0.04 3.22 2.95 1uwoA15 GLU 21 H -0.08 0.26 -0.04 -0.55 8.60 8.19 1uwoA15 GLU 21 HA -0.04 -0.03 0.55 -0.75 4.29 4.03 1uwoA15 GLU 21 HB2 -0.04 -0.18 0.12 -0.04 2.09 1.94 1uwoA15 GLU 21 HB3 -0.05 -0.16 0.15 -0.04 1.99 1.89 1uwoA15 GLU 21 HG2 -0.10 -0.01 0.20 -0.04 2.34 2.38 1uwoA15 GLU 21 HG3 -0.08 0.64 -0.03 -0.04 2.34 2.83 1uwoA15 GLY 22 H -0.03 -0.02 0.16 -0.55 8.43 7.99 1uwoA15 GLY 22 HA2 -0.03 0.10 0.38 -0.51 4.01 3.95 1uwoA15 GLY 22 HA3 -0.02 -0.10 0.36 -0.51 4.01 3.74 1uwoA15 ASP 23 H -0.03 -0.12 -0.17 -0.55 8.40 7.53 1uwoA15 ASP 23 HA -0.01 0.13 0.45 -0.75 4.63 4.44 1uwoA15 ASP 23 HB2 -0.02 -0.06 -0.01 -0.04 2.71 2.58 1uwoA15 ASP 23 HB3 0.01 -0.15 0.04 -0.04 2.70 2.56 1uwoA15 LYS 24 H 0.02 0.06 -0.03 -0.55 8.42 7.91 1uwoA15 LYS 24 HA -0.09 0.30 0.50 -0.75 4.32 4.28 1uwoA15 LYS 24 HB2 0.04 -0.01 -0.11 -0.04 1.87 1.74 1uwoA15 LYS 24 HB3 0.16 -0.07 0.21 -0.04 1.79 2.05 1uwoA15 LYS 24 HG2 -0.16 -0.07 0.05 -0.04 1.46 1.23 1uwoA15 LYS 24 HG3 -0.17 0.09 -0.12 -0.04 1.46 1.22 1uwoA15 LYS 24 HD2 -0.09 0.25 0.02 -0.04 1.69 1.83 1uwoA15 LYS 24 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 1uwoA15 LYS 24 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1uwoA15 LYS 24 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.86 1uwoA15 HIS 25 H -0.11 0.10 -0.07 -0.55 8.41 7.79 1uwoA15 HIS 25 HA -0.41 0.10 0.36 -0.75 4.63 3.93 1uwoA15 HIS 25 HB2 0.00 0.21 -0.12 -0.04 3.26 3.32 1uwoA15 HIS 25 HB3 -0.01 -0.05 -0.06 -0.04 3.20 3.03 1uwoA15 HIS 25 HD2 0.11 0.02 0.07 -0.04 6.97 7.12 1uwoA15 HIS 25 HE1 0.65 -0.05 0.07 -0.04 7.75 8.37 1uwoA15 LYS 26 H -0.40 0.24 0.14 -0.55 8.42 7.85 1uwoA15 LYS 26 HA -0.20 0.26 0.37 -0.75 4.32 4.00 1uwoA15 LYS 26 HB2 -0.05 -0.16 0.05 -0.04 1.87 1.66 1uwoA15 LYS 26 HB3 -0.08 0.18 -0.17 -0.04 1.79 1.68 1uwoA15 LYS 26 HG2 -0.10 -0.16 -0.18 -0.04 1.46 0.98 1uwoA15 LYS 26 HG3 -0.07 -0.04 -0.31 -0.04 1.46 1.00 1uwoA15 LYS 26 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.49 1uwoA15 LYS 26 HD3 -0.01 0.02 -0.14 -0.04 1.68 1.52 1uwoA15 LYS 26 HE2 0.03 0.13 -0.30 -0.04 2.99 2.82 1uwoA15 LYS 26 HE3 0.01 -0.12 -0.16 -0.04 2.99 2.68 1uwoA15 LEU 27 H -0.04 0.06 0.21 -0.55 8.37 8.05 1uwoA15 LEU 27 HA -0.06 0.23 0.91 -0.75 4.35 4.67 1uwoA15 LEU 27 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1uwoA15 LEU 27 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.45 1uwoA15 LEU 27 HG -0.10 -0.10 -0.64 -0.04 1.64 0.75 1uwoA15 LEU 27 HD13 0.19 0.01 -0.18 -0.04 0.93 0.91 1uwoA15 LEU 27 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 1uwoA15 LYS 28 H -0.03 0.16 0.19 -0.55 8.42 8.19 1uwoA15 LYS 28 HA -0.03 0.36 0.68 -0.75 4.32 4.57 1uwoA15 LYS 28 HB2 -0.02 0.04 0.21 -0.04 1.87 2.06 1uwoA15 LYS 28 HB3 -0.02 0.11 0.16 -0.04 1.79 2.00 1uwoA15 LYS 28 HG2 -0.01 -0.23 0.23 -0.04 1.46 1.41 1uwoA15 LYS 28 HG3 -0.01 -0.10 0.03 -0.04 1.46 1.35 1uwoA15 LYS 28 HD2 -0.02 0.05 0.10 -0.04 1.69 1.77 1uwoA15 LYS 28 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 1uwoA15 LYS 28 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 1uwoA15 LYS 28 HE3 -0.02 0.04 0.06 -0.04 2.99 3.03 1uwoA15 LYS 29 H -0.03 0.29 0.21 -0.55 8.42 8.34 1uwoA15 LYS 29 HA -0.05 0.06 0.33 -0.75 4.32 3.90 1uwoA15 LYS 29 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.95 1uwoA15 LYS 29 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 1uwoA15 LYS 29 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 1uwoA15 LYS 29 HG3 -0.04 -0.01 0.10 -0.04 1.46 1.48 1uwoA15 LYS 29 HD2 -0.02 0.01 0.09 -0.04 1.69 1.73 1uwoA15 LYS 29 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1uwoA15 LYS 29 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1uwoA15 LYS 29 HE3 -0.02 0.02 0.03 -0.04 2.99 2.99 1uwoA15 SER 30 H -0.01 -0.05 -0.74 -0.55 8.46 7.12 1uwoA15 SER 30 HA 0.02 0.12 0.50 -0.75 4.49 4.38 1uwoA15 SER 30 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 1uwoA15 SER 30 HB3 0.01 0.08 0.01 -0.04 3.93 4.00 1uwoA15 GLU 31 H 0.02 0.02 0.02 -0.55 8.60 8.11 1uwoA15 GLU 31 HA 0.13 0.09 0.34 -0.75 4.29 4.09 1uwoA15 GLU 31 HB2 0.02 -0.19 0.18 -0.04 2.09 2.06 1uwoA15 GLU 31 HB3 0.08 0.05 -0.04 -0.04 1.99 2.05 1uwoA15 GLU 31 HG2 0.02 -0.08 0.13 -0.04 2.34 2.37 1uwoA15 GLU 31 HG3 0.00 0.14 0.11 -0.04 2.34 2.55 1uwoA15 LEU 32 H 0.00 0.47 -0.54 -0.55 8.37 7.75 1uwoA15 LEU 32 HA 0.15 0.00 0.31 -0.75 4.35 4.06 1uwoA15 LEU 32 HB2 -0.11 0.09 0.03 -0.04 1.64 1.61 1uwoA15 LEU 32 HB3 -0.41 -0.01 -0.06 -0.04 1.64 1.12 1uwoA15 LEU 32 HG -0.17 -0.09 -0.13 -0.04 1.64 1.22 1uwoA15 LEU 32 HD13 -0.10 -0.02 -0.50 -0.04 0.93 0.27 1uwoA15 LEU 32 HD23 -0.68 -0.01 -0.07 -0.04 0.89 0.09 1uwoA15 LYS 33 H 0.03 0.45 -0.04 -0.55 8.42 8.31 1uwoA15 LYS 33 HA 0.11 -0.10 0.30 -0.75 4.32 3.87 1uwoA15 LYS 33 HB2 0.04 0.18 0.23 -0.04 1.87 2.29 1uwoA15 LYS 33 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 1uwoA15 LYS 33 HG2 0.05 -0.13 0.08 -0.04 1.46 1.42 1uwoA15 LYS 33 HG3 0.02 0.10 0.09 -0.04 1.46 1.63 1uwoA15 LYS 33 HD2 0.03 0.04 0.01 -0.04 1.69 1.72 1uwoA15 LYS 33 HD3 0.02 -0.11 0.02 -0.04 1.68 1.57 1uwoA15 LYS 33 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1uwoA15 LYS 33 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1uwoA15 GLU 34 H 0.11 0.42 -0.86 -0.55 8.60 7.72 1uwoA15 GLU 34 HA 0.10 0.01 0.36 -0.75 4.29 4.01 1uwoA15 GLU 34 HB2 0.17 0.11 0.12 -0.04 2.09 2.45 1uwoA15 GLU 34 HB3 0.33 -0.02 0.02 -0.04 1.99 2.29 1uwoA15 GLU 34 HG2 0.18 0.01 -0.05 -0.04 2.34 2.44 1uwoA15 GLU 34 HG3 0.10 -0.03 -0.04 -0.04 2.34 2.33 1uwoA15 LEU 35 H 0.07 0.56 0.16 -0.55 8.37 8.62 1uwoA15 LEU 35 HA -0.23 0.00 0.34 -0.75 4.35 3.71 1uwoA15 LEU 35 HB2 0.30 0.14 0.20 -0.04 1.64 2.23 1uwoA15 LEU 35 HB3 -0.20 -0.05 -0.06 -0.04 1.64 1.28 1uwoA15 LEU 35 HG 0.12 -0.03 -0.02 -0.04 1.64 1.67 1uwoA15 LEU 35 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 1uwoA15 LEU 35 HD23 -1.33 0.02 0.05 -0.04 0.89 -0.41 1uwoA15 ILE 36 H 0.14 0.46 -0.36 -0.55 8.25 7.95 1uwoA15 ILE 36 HA -0.09 -0.02 0.39 -0.75 4.18 3.71 1uwoA15 ILE 36 HB 0.13 0.11 -0.02 -0.04 1.89 2.06 1uwoA15 ILE 36 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.36 1uwoA15 ILE 36 HG13 0.07 -0.01 -0.10 -0.04 1.21 1.12 1uwoA15 ILE 36 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 1uwoA15 ILE 36 HD13 0.39 -0.02 -0.21 -0.04 0.88 1.01 1uwoA15 ASN 37 H 0.06 0.58 -0.14 -0.55 8.53 8.49 1uwoA15 ASN 37 HA 0.02 -0.02 0.53 -0.75 4.76 4.54 1uwoA15 ASN 37 HB2 0.05 0.11 0.13 -0.04 2.88 3.13 1uwoA15 ASN 37 HB3 0.03 -0.06 0.18 -0.04 2.79 2.90 1uwoA15 ASN 37 HD21 0.05 0.10 -0.03 -0.04 7.03 7.10 1uwoA15 ASN 37 HD22 0.04 -0.21 0.05 -0.04 7.74 7.58 1uwoA15 ASN 38 H 0.03 0.25 -0.67 -0.55 8.53 7.59 1uwoA15 ASN 38 HA 0.07 0.16 0.83 -0.75 4.76 5.07 1uwoA15 ASN 38 HB2 0.14 0.13 -0.28 -0.04 2.88 2.83 1uwoA15 ASN 38 HB3 0.10 -0.03 -0.05 -0.04 2.79 2.76 1uwoA15 ASN 38 HD21 0.22 -0.03 -0.12 -0.04 7.03 7.06 1uwoA15 ASN 38 HD22 0.13 -0.01 -0.03 -0.04 7.74 7.79 1uwoA15 GLU 39 H 0.00 0.18 0.08 -0.55 8.60 8.31 1uwoA15 GLU 39 HA 0.02 0.22 0.87 -0.75 4.29 4.65 1uwoA15 GLU 39 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.96 1uwoA15 GLU 39 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 1uwoA15 GLU 39 HG2 -0.07 0.06 0.27 -0.04 2.34 2.57 1uwoA15 GLU 39 HG3 -0.11 -0.06 -0.01 -0.04 2.34 2.12 1uwoA15 LEU 40 H -0.02 0.24 0.26 -0.55 8.37 8.30 1uwoA15 LEU 40 HA 0.07 0.09 0.69 -0.75 4.35 4.45 1uwoA15 LEU 40 HB2 -0.01 0.18 0.28 -0.04 1.64 2.04 1uwoA15 LEU 40 HB3 0.07 -0.04 0.19 -0.04 1.64 1.81 1uwoA15 LEU 40 HG 0.04 0.03 -0.01 -0.04 1.64 1.66 1uwoA15 LEU 40 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.69 1uwoA15 LEU 40 HD23 -0.08 0.02 -0.22 -0.04 0.89 0.57 1uwoA15 SER 41 H 0.03 0.14 -0.79 -0.55 8.46 7.29 1uwoA15 SER 41 HA -0.00 -0.04 0.43 -0.75 4.49 4.13 1uwoA15 SER 41 HB2 -0.00 0.09 0.04 -0.04 3.95 4.04 1uwoA15 SER 41 HB3 0.02 0.06 -0.17 -0.04 3.93 3.79 1uwoA15 HIS 42 H 0.13 0.06 -0.63 -0.55 8.41 7.42 1uwoA15 HIS 42 HA -0.00 0.21 0.87 -0.75 4.63 4.95 1uwoA15 HIS 42 HB2 0.02 -0.01 -0.09 -0.04 3.26 3.14 1uwoA15 HIS 42 HB3 0.04 0.04 -0.06 -0.04 3.20 3.18 1uwoA15 HIS 42 HD2 -0.02 0.00 0.14 -0.04 6.97 7.05 1uwoA15 HIS 42 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1uwoA15 PHE 43 H 0.20 -0.04 -0.09 -0.55 8.34 7.86 1uwoA15 PHE 43 HA -0.07 0.18 0.75 -0.75 4.62 4.73 1uwoA15 PHE 43 HB2 -0.03 -0.04 0.14 -0.04 3.15 3.17 1uwoA15 PHE 43 HB3 -0.05 0.05 0.12 -0.04 3.06 3.13 1uwoA15 PHE 43 HD2 -0.06 -0.00 0.08 -0.04 7.28 7.26 1uwoA15 PHE 43 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1uwoA15 PHE 43 HZ 0.16 -0.02 0.02 -0.04 7.32 7.43 1uwoA15 LEU 44 H 0.06 0.35 0.07 -0.55 8.37 8.30 1uwoA15 LEU 44 HA -0.18 0.22 0.82 -0.75 4.35 4.45 1uwoA15 LEU 44 HB2 -0.03 -0.01 0.20 -0.04 1.64 1.76 1uwoA15 LEU 44 HB3 -0.05 0.05 0.06 -0.04 1.64 1.65 1uwoA15 LEU 44 HG 0.08 -0.17 0.10 -0.04 1.64 1.61 1uwoA15 LEU 44 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.64 1uwoA15 LEU 44 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 1uwoA15 GLU 45 H -0.05 0.08 -0.52 -0.55 8.60 7.57 1uwoA15 GLU 45 HA -0.07 0.07 0.25 -0.75 4.29 3.79 1uwoA15 GLU 45 HB2 -0.11 -0.01 -0.41 -0.04 2.09 1.52 1uwoA15 GLU 45 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 1uwoA15 GLU 45 HG2 -0.08 0.01 0.01 -0.04 2.34 2.24 1uwoA15 GLU 45 HG3 -0.10 0.02 -0.04 -0.04 2.34 2.18 1uwoA15 GLU 46 H -0.03 0.09 -0.05 -0.55 8.60 8.06 1uwoA15 GLU 46 HA -0.01 -0.02 0.21 -0.75 4.29 3.72 1uwoA15 GLU 46 HB2 -0.03 0.13 -0.08 -0.04 2.09 2.07 1uwoA15 GLU 46 HB3 -0.01 -0.12 0.17 -0.04 1.99 1.99 1uwoA15 GLU 46 HG2 -0.06 -0.01 -0.15 -0.04 2.34 2.09 1uwoA15 GLU 46 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.20 1uwoA15 ILE 47 H -0.00 -0.01 0.16 -0.55 8.25 7.85 1uwoA15 ILE 47 HA -0.01 0.27 0.97 -0.75 4.18 4.65 1uwoA15 ILE 47 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 1uwoA15 ILE 47 HG12 0.03 0.01 -0.44 -0.04 1.49 1.05 1uwoA15 ILE 47 HG13 0.05 0.01 -0.07 -0.04 1.21 1.16 1uwoA15 ILE 47 HG23 0.01 -0.08 -0.12 -0.04 0.93 0.70 1uwoA15 ILE 47 HD13 0.04 0.01 -0.08 -0.04 0.88 0.80 1uwoA15 LYS 48 H -0.00 0.07 0.16 -0.55 8.42 8.10 1uwoA15 LYS 48 HA -0.01 0.06 0.40 -0.75 4.32 4.01 1uwoA15 LYS 48 HB2 -0.02 0.07 0.11 -0.04 1.87 1.99 1uwoA15 LYS 48 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1uwoA15 LYS 48 HG2 -0.02 -0.20 -0.56 -0.04 1.46 0.63 1uwoA15 LYS 48 HG3 -0.03 0.19 -0.35 -0.04 1.46 1.23 1uwoA15 LYS 48 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 1uwoA15 LYS 48 HD3 -0.03 0.10 -0.12 -0.04 1.68 1.58 1uwoA15 LYS 48 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 1uwoA15 LYS 48 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1uwoA15 GLU 49 H -0.03 0.30 0.48 -0.55 8.60 8.81 1uwoA15 GLU 49 HA -0.02 0.04 0.38 -0.75 4.29 3.94 1uwoA15 GLU 49 HB2 -0.05 0.11 0.25 -0.04 2.09 2.36 1uwoA15 GLU 49 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 1uwoA15 GLU 49 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.37 1uwoA15 GLU 49 HG3 -0.05 0.04 0.08 -0.04 2.34 2.38 1uwoA15 GLN 50 H -0.02 0.30 -0.74 -0.55 8.47 7.46 1uwoA15 GLN 50 HA -0.00 -0.14 0.19 -0.75 4.36 3.66 1uwoA15 GLN 50 HB2 -0.01 0.29 -0.51 -0.04 2.15 1.88 1uwoA15 GLN 50 HB3 -0.01 -0.01 0.33 -0.04 2.02 2.30 1uwoA15 GLN 50 HG2 0.00 -0.22 -0.02 -0.04 2.40 2.12 1uwoA15 GLN 50 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1uwoA15 GLN 50 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 1uwoA15 GLN 50 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.63 1uwoA15 GLU 51 H -0.04 0.19 -0.07 -0.55 8.60 8.13 1uwoA15 GLU 51 HA -0.05 0.21 0.46 -0.75 4.29 4.15 1uwoA15 GLU 51 HB2 -0.12 0.00 0.15 -0.04 2.09 2.08 1uwoA15 GLU 51 HB3 -0.18 0.07 -0.03 -0.04 1.99 1.81 1uwoA15 GLU 51 HG2 -0.12 0.01 -0.10 -0.04 2.34 2.09 1uwoA15 GLU 51 HG3 -0.25 0.07 0.01 -0.04 2.34 2.14 1uwoA15 VAL 52 H -0.01 0.17 0.04 -0.55 8.24 7.89 1uwoA15 VAL 52 HA 0.05 0.20 0.64 -0.75 4.13 4.27 1uwoA15 VAL 52 HB 0.09 0.02 -0.06 -0.04 2.12 2.13 1uwoA15 VAL 52 HG13 0.11 0.02 -0.06 -0.04 0.97 1.00 1uwoA15 VAL 52 HG23 0.02 0.05 -0.01 -0.04 0.95 0.98 1uwoA15 VAL 53 H 0.02 0.01 -0.31 -0.55 8.24 7.41 1uwoA15 VAL 53 HA 0.05 0.15 0.54 -0.75 4.13 4.11 1uwoA15 VAL 53 HB 0.02 -0.07 0.05 -0.04 2.12 2.09 1uwoA15 VAL 53 HG13 0.01 0.03 -0.11 -0.04 0.97 0.87 1uwoA15 VAL 53 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1uwoA15 ASP 54 H 0.01 0.29 -0.26 -0.55 8.40 7.89 1uwoA15 ASP 54 HA -0.00 0.11 0.71 -0.75 4.63 4.69 1uwoA15 ASP 54 HB2 -0.00 0.14 0.22 -0.04 2.71 3.02 1uwoA15 ASP 54 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 1uwoA15 LYS 55 H 0.02 0.14 -0.29 -0.55 8.42 7.73 1uwoA15 LYS 55 HA 0.02 0.15 0.67 -0.75 4.32 4.41 1uwoA15 LYS 55 HB2 0.03 0.02 0.17 -0.04 1.87 2.06 1uwoA15 LYS 55 HB3 0.05 0.05 0.16 -0.04 1.79 2.00 1uwoA15 LYS 55 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 1uwoA15 LYS 55 HG3 0.04 -0.01 0.05 -0.04 1.46 1.51 1uwoA15 LYS 55 HD2 0.09 0.00 0.01 -0.04 1.69 1.75 1uwoA15 LYS 55 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.70 1uwoA15 LYS 55 HE2 0.07 -0.01 -0.01 -0.04 2.99 2.99 1uwoA15 LYS 55 HE3 0.11 0.01 -0.02 -0.04 2.99 3.06 1uwoA15 VAL 56 H 0.04 0.09 -0.27 -0.55 8.24 7.55 1uwoA15 VAL 56 HA 0.04 0.17 0.63 -0.75 4.13 4.22 1uwoA15 VAL 56 HB 0.09 -0.09 0.23 -0.04 2.12 2.31 1uwoA15 VAL 56 HG13 0.15 -0.06 -0.12 -0.04 0.97 0.90 1uwoA15 VAL 56 HG23 0.11 -0.02 0.01 -0.04 0.95 1.00 1uwoA15 MET 57 H -0.01 0.16 -0.43 -0.55 8.47 7.64 1uwoA15 MET 57 HA -0.15 0.03 0.47 -0.75 4.52 4.12 1uwoA15 MET 57 HB2 -0.07 0.05 0.23 -0.04 2.15 2.32 1uwoA15 MET 57 HB3 -0.04 0.06 0.17 -0.04 2.03 2.19 1uwoA15 MET 57 HG2 -0.16 -0.07 0.02 -0.04 2.63 2.38 1uwoA15 MET 57 HG3 -0.08 -0.01 0.08 -0.04 2.56 2.50 1uwoA15 MET 57 HE3 -0.08 -0.02 -0.08 -0.04 2.10 1.89 1uwoA15 GLU 58 H -0.02 0.27 -0.29 -0.55 8.60 8.02 1uwoA15 GLU 58 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1uwoA15 GLU 58 HB2 -0.00 0.21 0.13 -0.04 2.09 2.39 1uwoA15 GLU 58 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 1uwoA15 GLU 58 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 1uwoA15 GLU 58 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1uwoA15 THR 59 H -0.00 0.13 -0.71 -0.55 8.28 7.15 1uwoA15 THR 59 HA 0.01 0.14 0.51 -0.75 4.39 4.29 1uwoA15 THR 59 HB 0.02 0.05 0.03 -0.04 4.32 4.37 1uwoA15 THR 59 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 1uwoA15 LEU 60 H -0.03 0.10 -0.68 -0.55 8.37 7.21 1uwoA15 LEU 60 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1uwoA15 LEU 60 HB2 -0.13 0.09 0.35 -0.04 1.64 1.91 1uwoA15 LEU 60 HB3 -0.15 -0.19 -0.04 -0.04 1.64 1.22 1uwoA15 LEU 60 HG -0.02 0.13 0.04 -0.04 1.64 1.74 1uwoA15 LEU 60 HD13 -0.52 -0.08 -0.36 -0.04 0.93 -0.07 1uwoA15 LEU 60 HD23 -0.05 -0.07 0.03 -0.04 0.89 0.76 1uwoA15 ASP 61 H -0.03 0.37 -0.23 -0.55 8.40 7.95 1uwoA15 ASP 61 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1uwoA15 ASP 61 HB2 -0.01 0.20 0.21 -0.04 2.71 3.08 1uwoA15 ASP 61 HB3 -0.00 -0.29 0.18 -0.04 2.70 2.54 1uwoA15 ASN 62 H 0.02 0.23 0.39 -0.55 8.53 8.62 1uwoA15 ASN 62 HA 0.02 0.19 0.37 -0.75 4.76 4.58 1uwoA15 ASN 62 HB2 0.03 -0.15 0.15 -0.04 2.88 2.87 1uwoA15 ASN 62 HB3 0.03 -0.00 0.07 -0.04 2.79 2.83 1uwoA15 ASN 62 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1uwoA15 ASN 62 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1uwoA15 ASP 63 H 0.02 -0.13 -0.44 -0.55 8.40 7.29 1uwoA15 ASP 63 HA 0.03 0.21 0.74 -0.75 4.63 4.85 1uwoA15 ASP 63 HB2 0.03 -0.11 0.03 -0.04 2.71 2.62 1uwoA15 ASP 63 HB3 0.03 0.07 -0.15 -0.04 2.70 2.60 1uwoA15 GLY 64 H 0.01 -0.16 -0.16 -0.55 8.43 7.58 1uwoA15 GLY 64 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1uwoA15 GLY 64 HA3 0.01 0.25 0.74 -0.51 4.01 4.51 1uwoA15 ASP 65 H 0.00 -0.01 0.17 -0.55 8.40 8.01 1uwoA15 ASP 65 HA 0.00 0.14 0.39 -0.75 4.63 4.41 1uwoA15 ASP 65 HB2 0.01 0.34 -0.21 -0.04 2.71 2.81 1uwoA15 ASP 65 HB3 0.01 -0.18 -0.12 -0.04 2.70 2.37 1uwoA15 GLY 66 H -0.00 -0.05 0.22 -0.55 8.43 8.05 1uwoA15 GLY 66 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1uwoA15 GLY 66 HA3 -0.01 0.26 0.93 -0.51 4.01 4.68 1uwoA15 GLU 67 H -0.01 -0.04 0.08 -0.55 8.60 8.09 1uwoA15 GLU 67 HA -0.02 0.23 0.87 -0.75 4.29 4.61 1uwoA15 GLU 67 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.04 1uwoA15 GLU 67 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.89 1uwoA15 GLU 67 HG2 -0.01 0.05 -0.28 -0.04 2.34 2.06 1uwoA15 GLU 67 HG3 -0.00 -0.12 -0.61 -0.04 2.34 1.56 1uwoA15 CYS 68 H -0.02 0.36 0.25 -0.55 8.50 8.54 1uwoA15 CYS 68 HA 0.01 0.06 0.42 -0.75 4.58 4.32 1uwoA15 CYS 68 HB2 -0.05 0.09 0.05 -0.04 2.97 3.01 1uwoA15 CYS 68 HB3 0.06 -0.18 0.15 -0.04 2.97 2.95 1uwoA15 ASP 69 H 0.08 0.11 0.14 -0.55 8.40 8.18 1uwoA15 ASP 69 HA 0.12 0.43 0.90 -0.75 4.63 5.32 1uwoA15 ASP 69 HB2 0.09 -0.14 0.12 -0.04 2.71 2.74 1uwoA15 ASP 69 HB3 0.08 0.18 0.06 -0.04 2.70 2.98 1uwoA15 PHE 70 H 0.06 0.28 0.15 -0.55 8.34 8.28 1uwoA15 PHE 70 HA -1.48 0.11 0.42 -0.75 4.62 2.92 1uwoA15 PHE 70 HB2 0.15 0.07 0.19 -0.04 3.15 3.51 1uwoA15 PHE 70 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 1uwoA15 PHE 70 HD2 0.15 -0.04 0.06 -0.04 7.28 7.41 1uwoA15 PHE 70 HE2 0.26 0.03 -0.03 -0.04 7.38 7.59 1uwoA15 PHE 70 HZ 0.17 0.02 0.07 -0.04 7.32 7.54 1uwoA15 GLN 71 H 0.13 0.15 -0.01 -0.55 8.47 8.20 1uwoA15 GLN 71 HA 0.06 0.11 0.43 -0.75 4.36 4.21 1uwoA15 GLN 71 HB2 0.04 0.09 -0.00 -0.04 2.15 2.24 1uwoA15 GLN 71 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1uwoA15 GLN 71 HG2 0.10 -0.01 0.10 -0.04 2.40 2.55 1uwoA15 GLN 71 HG3 0.06 -0.24 0.04 -0.04 2.39 2.21 1uwoA15 GLN 71 HE21 0.07 -0.08 -0.01 -0.04 6.97 6.91 1uwoA15 GLN 71 HE22 0.05 0.11 -0.04 -0.04 7.69 7.77 1uwoA15 GLU 72 H 0.05 0.01 -0.40 -0.55 8.60 7.71 1uwoA15 GLU 72 HA 0.05 0.15 0.52 -0.75 4.29 4.26 1uwoA15 GLU 72 HB2 0.04 0.19 0.17 -0.04 2.09 2.46 1uwoA15 GLU 72 HB3 0.05 -0.18 0.15 -0.04 1.99 1.97 1uwoA15 GLU 72 HG2 0.07 0.01 -0.32 -0.04 2.34 2.07 1uwoA15 GLU 72 HG3 0.03 0.05 0.06 -0.04 2.34 2.44 1uwoA15 PHE 73 H 0.04 0.21 -0.58 -0.55 8.34 7.46 1uwoA15 PHE 73 HA 0.11 0.01 0.46 -0.75 4.62 4.44 1uwoA15 PHE 73 HB2 -0.95 0.01 0.01 -0.04 3.15 2.18 1uwoA15 PHE 73 HB3 -0.52 0.19 0.30 -0.04 3.06 2.99 1uwoA15 PHE 73 HD2 0.13 -0.02 -0.05 -0.04 7.28 7.31 1uwoA15 PHE 73 HE2 0.07 -0.06 -0.16 -0.04 7.38 7.18 1uwoA15 PHE 73 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 1uwoA15 MET 74 H 0.01 0.46 0.01 -0.55 8.47 8.41 1uwoA15 MET 74 HA -0.48 0.06 0.46 -0.75 4.52 3.80 1uwoA15 MET 74 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 1uwoA15 MET 74 HB3 -0.09 0.02 -0.01 -0.04 2.03 1.92 1uwoA15 MET 74 HG2 -0.14 -0.01 0.02 -0.04 2.63 2.46 1uwoA15 MET 74 HG3 0.14 0.02 0.03 -0.04 2.56 2.70 1uwoA15 MET 74 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 1uwoA15 ALA 75 H -0.01 0.40 -0.16 -0.55 8.40 8.08 1uwoA15 ALA 75 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1uwoA15 ALA 75 HB3 0.03 0.09 0.08 -0.04 1.41 1.57 1uwoA15 PHE 76 H 0.07 0.17 -0.93 -0.55 8.34 7.10 1uwoA15 PHE 76 HA -0.02 0.03 0.47 -0.75 4.62 4.35 1uwoA15 PHE 76 HB2 0.01 0.10 0.18 -0.04 3.15 3.41 1uwoA15 PHE 76 HB3 -0.08 0.23 0.31 -0.04 3.06 3.48 1uwoA15 PHE 76 HD2 0.06 -0.01 0.02 -0.04 7.28 7.32 1uwoA15 PHE 76 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.28 1uwoA15 PHE 76 HZ 0.00 0.02 -0.19 -0.04 7.32 7.11 1uwoA15 VAL 77 H -0.36 0.50 0.01 -0.55 8.24 7.84 1uwoA15 VAL 77 HA -0.59 -0.00 0.36 -0.75 4.13 3.14 1uwoA15 VAL 77 HB -0.40 0.10 0.10 -0.04 2.12 1.87 1uwoA15 VAL 77 HG13 -0.24 -0.01 -0.07 -0.04 0.97 0.61 1uwoA15 VAL 77 HG23 -0.63 -0.01 -0.02 -0.04 0.95 0.26 1uwoA15 ALA 78 H -0.13 0.39 -0.53 -0.55 8.40 7.57 1uwoA15 ALA 78 HA -0.05 0.03 0.41 -0.75 4.34 3.97 1uwoA15 ALA 78 HB3 -0.03 0.09 0.06 -0.04 1.41 1.49 1uwoA15 MET 79 H 0.01 0.43 -0.48 -0.55 8.47 7.89 1uwoA15 MET 79 HA 0.07 0.01 0.70 -0.75 4.52 4.54 1uwoA15 MET 79 HB2 0.15 0.12 0.29 -0.04 2.15 2.68 1uwoA15 MET 79 HB3 0.11 -0.05 0.05 -0.04 2.03 2.09 1uwoA15 MET 79 HG2 0.06 -0.07 0.01 -0.04 2.63 2.59 1uwoA15 MET 79 HG3 0.08 0.37 0.12 -0.04 2.56 3.09 1uwoA15 MET 79 HE3 0.08 0.04 -0.07 -0.04 2.10 2.11 1uwoA15 VAL 80 H 0.09 0.45 0.12 -0.55 8.24 8.35 1uwoA15 VAL 80 HA 0.08 -0.03 0.25 -0.75 4.13 3.68 1uwoA15 VAL 80 HB -0.01 0.03 -0.07 -0.04 2.12 2.03 1uwoA15 VAL 80 HG13 0.13 -0.01 -0.03 -0.04 0.97 1.02 1uwoA15 VAL 80 HG23 -0.14 0.00 0.03 -0.04 0.95 0.80 1uwoA15 THR 81 H 0.03 0.13 -1.12 -0.55 8.28 6.77 1uwoA15 THR 81 HA 0.39 0.07 0.62 -0.75 4.39 4.72 1uwoA15 THR 81 HB -0.03 0.13 0.09 -0.04 4.32 4.47 1uwoA15 THR 81 HG23 0.05 -0.03 0.02 -0.04 1.22 1.21 1uwoA15 THR 82 H 0.11 0.39 0.03 -0.55 8.28 8.26 1uwoA15 THR 82 HA 0.24 0.12 0.76 -0.75 4.39 4.76 1uwoA15 THR 82 HB 0.09 0.02 0.18 -0.04 4.32 4.57 1uwoA15 THR 82 HG23 0.06 0.05 0.07 -0.04 1.22 1.36 1uwoA15 ALA 83 H 0.09 0.22 0.33 -0.55 8.40 8.50 1uwoA15 ALA 83 HA 0.10 0.01 0.32 -0.75 4.34 4.01 1uwoA15 ALA 83 HB3 0.10 -0.06 -0.14 -0.04 1.41 1.27 1uwoA15 CYS 84 H 0.11 0.27 -0.79 -0.55 8.50 7.54 1uwoA15 CYS 84 HA 0.16 0.02 0.59 -0.75 4.58 4.60 1uwoA15 CYS 84 HB2 0.05 -0.06 0.06 -0.04 2.97 2.98 1uwoA15 CYS 84 HB3 -0.02 0.18 -0.00 -0.04 2.97 3.09 1uwoA15 HIS 85 H 0.13 0.22 -0.21 -0.55 8.41 8.01 1uwoA15 HIS 85 HA -0.07 -0.02 0.43 -0.75 4.63 4.21 1uwoA15 HIS 85 HB2 -0.03 0.31 0.35 -0.04 3.26 3.85 1uwoA15 HIS 85 HB3 0.04 -0.03 0.09 -0.04 3.20 3.25 1uwoA15 HIS 85 HD2 0.22 -0.01 0.05 -0.04 6.97 7.18 1uwoA15 HIS 85 HE1 -0.01 -0.03 0.05 -0.04 7.75 7.73 1uwoA15 GLU 86 H 0.17 0.29 -0.82 -0.55 8.60 7.69 1uwoA15 GLU 86 HA 0.07 0.14 0.58 -0.75 4.29 4.33 1uwoA15 GLU 86 HB2 0.09 0.12 0.03 -0.04 2.09 2.28 1uwoA15 GLU 86 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 1uwoA15 GLU 86 HG2 0.07 0.10 -0.21 -0.04 2.34 2.26 1uwoA15 GLU 86 HG3 0.04 -0.09 -0.10 -0.04 2.34 2.15 1uwoA15 PHE 87 H 0.27 0.18 -0.08 -0.55 8.34 8.16 1uwoA15 PHE 87 HA 0.05 -0.02 0.35 -0.75 4.62 4.25 1uwoA15 PHE 87 HB2 0.07 0.03 0.24 -0.04 3.15 3.44 1uwoA15 PHE 87 HB3 0.10 -0.01 0.04 -0.04 3.06 3.15 1uwoA15 PHE 87 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 1uwoA15 PHE 87 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1uwoA15 PHE 87 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.26 1uwoA15 PHE 88 H 0.38 0.29 -0.15 -0.55 8.34 8.30 1uwoA15 PHE 88 HA 0.13 -0.00 0.42 -0.75 4.62 4.41 1uwoA15 PHE 88 HB2 0.04 0.02 0.11 -0.04 3.15 3.27 1uwoA15 PHE 88 HB3 0.07 -0.05 0.12 -0.04 3.06 3.15 1uwoA15 PHE 88 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 1uwoA15 PHE 88 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1uwoA15 PHE 88 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1uwoA15 GLU 89 H 0.36 0.16 -0.04 -0.55 8.60 8.54 1uwoA15 GLU 89 HA 0.15 -0.03 0.51 -0.75 4.29 4.17 1uwoA15 GLU 89 HB2 0.29 0.01 0.20 -0.04 2.09 2.56 1uwoA15 GLU 89 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.97 1uwoA15 GLU 89 HG2 0.08 -0.01 0.09 -0.04 2.34 2.46 1uwoA15 GLU 89 HG3 0.15 -0.05 0.04 -0.04 2.34 2.44 1uwoA15 HIS 90 H -0.03 0.12 0.21 -0.55 8.41 8.17 1uwoA15 HIS 90 HA -0.03 0.20 0.88 -0.75 4.63 4.92 1uwoA15 HIS 90 HB2 -0.06 -0.11 0.04 -0.04 3.26 3.10 1uwoA15 HIS 90 HB3 -0.06 0.23 -0.13 -0.04 3.20 3.19 1uwoA15 HIS 90 HD2 -0.04 -0.06 -0.14 -0.04 6.97 6.69 1uwoA15 HIS 90 HE1 -0.05 -0.02 0.05 -0.04 7.75 7.69 1uwoA15 GLU 91 H -0.01 0.17 0.04 -0.55 8.60 8.26 1uwoA15 GLU 91 HA -0.17 0.24 0.73 -0.75 4.29 4.33 1uwoA15 GLU 91 HB2 -0.06 0.02 -0.04 -0.04 2.09 1.97 1uwoA15 GLU 91 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.97 1uwoA15 GLU 91 HG2 -0.07 0.00 0.05 -0.04 2.34 2.29 1uwoA15 GLU 91 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21