============================================================================= 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 72.313 -9.518 -16.797 -99.200 -91.000 HIS 15 0.900 76.251 -15.257 -17.259 -99.200 -91.000 TYR 17 0.840 77.555 -7.183 -9.385 -99.200 -91.000 HIS 25 0.900 72.596 -17.625 -17.564 -99.200 -91.000 HIS 42 0.900 81.593 5.335 -3.320 -99.200 -91.000 PHE 43 1.000 75.673 10.172 -9.511 -99.200 -91.000 PHE 70 1.000 73.833 -8.815 -20.778 -99.200 -91.000 PHE 73 1.000 73.796 -5.825 -15.221 -99.200 -91.000 PHE 76 1.000 68.948 -1.791 -11.131 -99.200 -91.000 HIS 85 0.900 74.598 13.834 -12.536 -99.200 -91.000 PHE 87 1.000 64.267 13.356 -5.826 -99.200 -91.000 PHE 88 1.000 74.001 16.416 -6.563 -99.200 -91.000 HIS 90 0.900 64.906 21.833 -7.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwoA7 SER 1 HA -0.00 0.05 0.20 -0.75 4.49 3.99 1uwoA7 SER 1 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 1uwoA7 SER 1 HB3 -0.00 -0.28 -0.00 -0.04 3.93 3.60 1uwoA7 GLU 2 H -0.00 0.15 0.12 -0.55 8.60 8.32 1uwoA7 GLU 2 HA -0.01 0.16 0.51 -0.75 4.29 4.20 1uwoA7 GLU 2 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.11 1uwoA7 GLU 2 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 1uwoA7 GLU 2 HG2 -0.01 -0.05 0.15 -0.04 2.34 2.40 1uwoA7 GLU 2 HG3 -0.01 0.08 0.06 -0.04 2.34 2.43 1uwoA7 LEU 3 H -0.00 0.10 0.02 -0.55 8.37 7.94 1uwoA7 LEU 3 HA 0.00 0.13 0.38 -0.75 4.35 4.11 1uwoA7 LEU 3 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 1uwoA7 LEU 3 HB3 -0.00 0.05 -0.00 -0.04 1.64 1.65 1uwoA7 LEU 3 HG -0.01 -0.01 -0.04 -0.04 1.64 1.55 1uwoA7 LEU 3 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1uwoA7 LEU 3 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1uwoA7 GLU 4 H 0.00 -0.01 -0.47 -0.55 8.60 7.58 1uwoA7 GLU 4 HA 0.00 0.06 0.35 -0.75 4.29 3.95 1uwoA7 GLU 4 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 1uwoA7 GLU 4 HB3 0.00 0.19 0.12 -0.04 1.99 2.26 1uwoA7 GLU 4 HG2 0.01 0.06 -0.07 -0.04 2.34 2.29 1uwoA7 GLU 4 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.23 1uwoA7 LYS 5 H 0.01 0.52 -0.06 -0.55 8.42 8.33 1uwoA7 LYS 5 HA 0.02 0.03 0.44 -0.75 4.32 4.06 1uwoA7 LYS 5 HB2 0.00 0.20 0.20 -0.04 1.87 2.24 1uwoA7 LYS 5 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.73 1uwoA7 LYS 5 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1uwoA7 LYS 5 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 1uwoA7 LYS 5 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1uwoA7 LYS 5 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1uwoA7 LYS 5 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1uwoA7 LYS 5 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1uwoA7 ALA 6 H 0.01 0.48 -0.22 -0.55 8.40 8.12 1uwoA7 ALA 6 HA 0.02 0.00 0.43 -0.75 4.34 4.04 1uwoA7 ALA 6 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1uwoA7 MET 7 H 0.02 0.28 -0.96 -0.55 8.47 7.26 1uwoA7 MET 7 HA 0.04 0.00 0.64 -0.75 4.52 4.46 1uwoA7 MET 7 HB2 0.01 0.27 0.38 -0.04 2.15 2.78 1uwoA7 MET 7 HB3 0.02 -0.10 0.02 -0.04 2.03 1.93 1uwoA7 MET 7 HG2 0.01 -0.07 0.01 -0.04 2.63 2.53 1uwoA7 MET 7 HG3 0.00 -0.11 -0.12 -0.04 2.56 2.29 1uwoA7 MET 7 HE3 -0.00 -0.02 0.06 -0.04 2.10 2.10 1uwoA7 VAL 8 H 0.03 0.51 0.13 -0.55 8.24 8.36 1uwoA7 VAL 8 HA 0.06 0.02 0.47 -0.75 4.13 3.92 1uwoA7 VAL 8 HB 0.03 0.08 0.12 -0.04 2.12 2.32 1uwoA7 VAL 8 HG13 0.04 -0.01 0.04 -0.04 0.97 1.00 1uwoA7 VAL 8 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1uwoA7 ALA 9 H 0.06 0.30 -0.51 -0.55 8.40 7.70 1uwoA7 ALA 9 HA 0.07 0.11 0.56 -0.75 4.34 4.33 1uwoA7 ALA 9 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1uwoA7 LEU 10 H 0.09 0.42 -0.05 -0.55 8.37 8.29 1uwoA7 LEU 10 HA 0.21 0.02 0.35 -0.75 4.35 4.17 1uwoA7 LEU 10 HB2 0.12 0.48 0.30 -0.04 1.64 2.50 1uwoA7 LEU 10 HB3 0.26 -0.06 -0.01 -0.04 1.64 1.78 1uwoA7 LEU 10 HG 0.06 -0.01 0.05 -0.04 1.64 1.69 1uwoA7 LEU 10 HD13 0.21 -0.02 0.00 -0.04 0.93 1.08 1uwoA7 LEU 10 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1uwoA7 ILE 11 H 0.18 0.48 -0.38 -0.55 8.25 7.99 1uwoA7 ILE 11 HA 0.60 -0.01 0.48 -0.75 4.18 4.50 1uwoA7 ILE 11 HB 0.17 0.08 0.16 -0.04 1.89 2.25 1uwoA7 ILE 11 HG12 0.13 -0.11 0.04 -0.04 1.49 1.52 1uwoA7 ILE 11 HG13 0.13 0.19 0.15 -0.04 1.21 1.64 1uwoA7 ILE 11 HG23 0.32 -0.03 -0.07 -0.04 0.93 1.12 1uwoA7 ILE 11 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1uwoA7 ASP 12 H 0.14 0.42 -0.15 -0.55 8.40 8.25 1uwoA7 ASP 12 HA 0.09 -0.02 0.38 -0.75 4.63 4.32 1uwoA7 ASP 12 HB2 0.07 0.08 0.23 -0.04 2.71 3.05 1uwoA7 ASP 12 HB3 0.08 0.09 0.14 -0.04 2.70 2.98 1uwoA7 VAL 13 H 0.15 0.31 -0.95 -0.55 8.24 7.20 1uwoA7 VAL 13 HA 0.24 0.06 0.65 -0.75 4.13 4.33 1uwoA7 VAL 13 HB 0.18 0.29 0.04 -0.04 2.12 2.59 1uwoA7 VAL 13 HG13 0.27 -0.00 -0.15 -0.04 0.97 1.05 1uwoA7 VAL 13 HG23 0.25 -0.02 -0.03 -0.04 0.95 1.11 1uwoA7 PHE 14 H -0.03 0.50 -0.01 -0.55 8.34 8.25 1uwoA7 PHE 14 HA -1.67 -0.03 0.41 -0.75 4.62 2.58 1uwoA7 PHE 14 HB2 -1.80 0.02 0.16 -0.04 3.15 1.49 1uwoA7 PHE 14 HB3 -0.99 0.10 0.21 -0.04 3.06 2.34 1uwoA7 PHE 14 HD2 -2.66 -0.02 0.04 -0.04 7.28 4.60 1uwoA7 PHE 14 HE2 -0.30 -0.19 -0.07 -0.04 7.38 6.78 1uwoA7 PHE 14 HZ -0.16 -0.00 -0.26 -0.04 7.32 6.86 1uwoA7 HIS 15 H -0.13 0.42 -0.18 -0.55 8.41 7.97 1uwoA7 HIS 15 HA -0.55 0.08 0.36 -0.75 4.63 3.76 1uwoA7 HIS 15 HB2 -0.18 0.01 0.05 -0.04 3.26 3.11 1uwoA7 HIS 15 HB3 -0.14 0.06 -0.07 -0.04 3.20 3.00 1uwoA7 HIS 15 HD2 -0.36 -0.08 -0.19 -0.04 6.97 6.30 1uwoA7 HIS 15 HE1 0.20 -0.05 0.03 -0.04 7.75 7.88 1uwoA7 GLN 16 H 0.05 0.33 -0.26 -0.55 8.47 8.04 1uwoA7 GLN 16 HA -0.02 0.05 0.33 -0.75 4.36 3.97 1uwoA7 GLN 16 HB2 0.04 0.11 0.19 -0.04 2.15 2.45 1uwoA7 GLN 16 HB3 0.19 -0.03 0.23 -0.04 2.02 2.37 1uwoA7 GLN 16 HG2 -0.15 -0.03 -0.22 -0.04 2.40 1.95 1uwoA7 GLN 16 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 1uwoA7 GLN 16 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 1uwoA7 GLN 16 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1uwoA7 TYR 17 H 0.38 0.53 -0.21 -0.55 8.29 8.44 1uwoA7 TYR 17 HA 0.03 0.02 0.38 -0.75 4.56 4.23 1uwoA7 TYR 17 HB2 0.13 0.18 0.08 -0.04 3.06 3.40 1uwoA7 TYR 17 HB3 0.13 -0.13 -0.06 -0.04 2.98 2.88 1uwoA7 TYR 17 HD2 0.09 0.10 0.10 -0.04 7.15 7.40 1uwoA7 TYR 17 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.73 1uwoA7 SER 18 H -0.04 0.39 -0.50 -0.55 8.46 7.76 1uwoA7 SER 18 HA -0.02 -0.03 0.10 -0.75 4.49 3.79 1uwoA7 SER 18 HB2 -0.29 -0.36 -0.27 -0.04 3.95 2.99 1uwoA7 SER 18 HB3 -0.54 0.35 -0.16 -0.04 3.93 3.54 1uwoA7 GLY 19 H -0.04 0.38 -0.81 -0.55 8.43 7.41 1uwoA7 GLY 19 HA2 -0.06 0.18 0.56 -0.51 4.01 4.18 1uwoA7 GLY 19 HA3 -0.05 -0.03 0.30 -0.51 4.01 3.72 1uwoA7 ARG 20 H -0.04 0.31 -0.12 -0.55 8.46 8.06 1uwoA7 ARG 20 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 1uwoA7 ARG 20 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 1uwoA7 ARG 20 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 1uwoA7 ARG 20 HG2 -0.09 0.19 0.26 -0.04 1.67 1.99 1uwoA7 ARG 20 HG3 -0.11 -0.13 0.06 -0.04 1.67 1.45 1uwoA7 ARG 20 HD2 -0.08 0.05 -0.00 -0.04 3.22 3.14 1uwoA7 ARG 20 HD3 -0.18 -0.04 -0.01 -0.04 3.22 2.95 1uwoA7 GLU 21 H 0.00 0.11 -0.43 -0.55 8.60 7.74 1uwoA7 GLU 21 HA 0.00 -0.04 0.48 -0.75 4.29 3.98 1uwoA7 GLU 21 HB2 0.02 -0.13 0.10 -0.04 2.09 2.04 1uwoA7 GLU 21 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 1uwoA7 GLU 21 HG2 0.01 -0.06 0.18 -0.04 2.34 2.43 1uwoA7 GLU 21 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1uwoA7 GLY 22 H 0.00 0.01 0.19 -0.55 8.43 8.09 1uwoA7 GLY 22 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1uwoA7 GLY 22 HA3 -0.00 -0.10 0.37 -0.51 4.01 3.77 1uwoA7 ASP 23 H -0.00 -0.20 -0.76 -0.55 8.40 6.88 1uwoA7 ASP 23 HA -0.00 0.10 0.59 -0.75 4.63 4.57 1uwoA7 ASP 23 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1uwoA7 ASP 23 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.71 1uwoA7 LYS 24 H -0.03 -0.06 0.00 -0.55 8.42 7.78 1uwoA7 LYS 24 HA -0.12 0.27 -0.16 -0.75 4.32 3.56 1uwoA7 LYS 24 HB2 -0.08 0.16 -0.44 -0.04 1.87 1.46 1uwoA7 LYS 24 HB3 -0.20 -0.11 0.12 -0.04 1.79 1.56 1uwoA7 LYS 24 HG2 -0.04 0.02 -0.08 -0.04 1.46 1.32 1uwoA7 LYS 24 HG3 -0.07 0.10 0.09 -0.04 1.46 1.53 1uwoA7 LYS 24 HD2 -0.20 -0.07 0.02 -0.04 1.69 1.40 1uwoA7 LYS 24 HD3 -0.15 -0.04 -0.07 -0.04 1.68 1.37 1uwoA7 LYS 24 HE2 -0.14 -0.04 -0.02 -0.04 2.99 2.75 1uwoA7 LYS 24 HE3 -0.09 0.10 -0.00 -0.04 2.99 2.95 1uwoA7 HIS 25 H -0.18 0.16 0.12 -0.55 8.41 7.96 1uwoA7 HIS 25 HA -0.93 0.08 0.47 -0.75 4.63 3.50 1uwoA7 HIS 25 HB2 -0.16 -0.10 -0.15 -0.04 3.26 2.82 1uwoA7 HIS 25 HB3 -0.25 -0.04 -0.02 -0.04 3.20 2.84 1uwoA7 HIS 25 HD2 -0.64 -0.11 0.11 -0.04 6.97 6.29 1uwoA7 HIS 25 HE1 0.07 -0.04 0.01 -0.04 7.75 7.74 1uwoA7 LYS 26 H -0.08 0.06 0.24 -0.55 8.42 8.08 1uwoA7 LYS 26 HA 0.05 0.21 0.89 -0.75 4.32 4.72 1uwoA7 LYS 26 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1uwoA7 LYS 26 HB3 0.10 -0.08 0.03 -0.04 1.79 1.80 1uwoA7 LYS 26 HG2 0.11 0.17 -0.04 -0.04 1.46 1.66 1uwoA7 LYS 26 HG3 0.01 -0.20 -0.37 -0.04 1.46 0.86 1uwoA7 LYS 26 HD2 0.05 -0.05 -0.15 -0.04 1.69 1.49 1uwoA7 LYS 26 HD3 0.05 -0.06 -0.12 -0.04 1.68 1.51 1uwoA7 LYS 26 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.84 1uwoA7 LYS 26 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1uwoA7 LEU 27 H 0.22 0.04 0.14 -0.55 8.37 8.22 1uwoA7 LEU 27 HA 0.11 0.28 0.66 -0.75 4.35 4.63 1uwoA7 LEU 27 HB2 0.25 -0.04 -0.02 -0.04 1.64 1.78 1uwoA7 LEU 27 HB3 0.19 -0.23 -0.15 -0.04 1.64 1.40 1uwoA7 LEU 27 HG 0.23 0.13 -0.31 -0.04 1.64 1.65 1uwoA7 LEU 27 HD13 0.44 0.02 -0.17 -0.04 0.93 1.18 1uwoA7 LEU 27 HD23 0.36 0.00 -0.46 -0.04 0.89 0.75 1uwoA7 LYS 28 H 0.09 0.06 -0.01 -0.55 8.42 8.01 1uwoA7 LYS 28 HA 0.04 0.16 0.84 -0.75 4.32 4.61 1uwoA7 LYS 28 HB2 0.03 0.01 0.19 -0.04 1.87 2.06 1uwoA7 LYS 28 HB3 0.03 0.27 0.03 -0.04 1.79 2.08 1uwoA7 LYS 28 HG2 0.04 0.08 0.07 -0.04 1.46 1.62 1uwoA7 LYS 28 HG3 0.05 -0.27 0.22 -0.04 1.46 1.43 1uwoA7 LYS 28 HD2 0.03 -0.05 0.14 -0.04 1.69 1.77 1uwoA7 LYS 28 HD3 0.02 0.09 0.09 -0.04 1.68 1.84 1uwoA7 LYS 28 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 1uwoA7 LYS 28 HE3 0.03 -0.02 0.03 -0.04 2.99 3.00 1uwoA7 LYS 29 H 0.04 0.16 -0.07 -0.55 8.42 7.99 1uwoA7 LYS 29 HA 0.03 0.05 0.40 -0.75 4.32 4.04 1uwoA7 LYS 29 HB2 0.01 0.03 -0.00 -0.04 1.87 1.87 1uwoA7 LYS 29 HB3 0.03 0.25 0.03 -0.04 1.79 2.06 1uwoA7 LYS 29 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 1uwoA7 LYS 29 HG3 0.03 -0.06 -0.07 -0.04 1.46 1.33 1uwoA7 LYS 29 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1uwoA7 LYS 29 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 1uwoA7 LYS 29 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1uwoA7 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1uwoA7 SER 30 H 0.05 0.46 0.42 -0.55 8.46 8.85 1uwoA7 SER 30 HA 0.07 0.05 0.36 -0.75 4.49 4.21 1uwoA7 SER 30 HB2 0.06 -0.01 0.10 -0.04 3.95 4.05 1uwoA7 SER 30 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 1uwoA7 GLU 31 H 0.10 0.14 -0.40 -0.55 8.60 7.89 1uwoA7 GLU 31 HA 0.19 0.15 0.35 -0.75 4.29 4.23 1uwoA7 GLU 31 HB2 0.15 -0.42 0.02 -0.04 2.09 1.80 1uwoA7 GLU 31 HB3 0.24 0.11 -0.09 -0.04 1.99 2.20 1uwoA7 GLU 31 HG2 0.08 -0.03 0.02 -0.04 2.34 2.36 1uwoA7 GLU 31 HG3 0.09 0.18 -0.00 -0.04 2.34 2.56 1uwoA7 LEU 32 H 0.16 0.03 -0.58 -0.55 8.37 7.44 1uwoA7 LEU 32 HA 0.40 0.05 0.33 -0.75 4.35 4.38 1uwoA7 LEU 32 HB2 0.13 0.15 0.21 -0.04 1.64 2.08 1uwoA7 LEU 32 HB3 0.30 0.03 -0.02 -0.04 1.64 1.91 1uwoA7 LEU 32 HG 0.22 0.05 -0.04 -0.04 1.64 1.83 1uwoA7 LEU 32 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1uwoA7 LEU 32 HD23 -0.43 0.02 -0.05 -0.04 0.89 0.39 1uwoA7 LYS 33 H 0.18 0.41 0.01 -0.55 8.42 8.46 1uwoA7 LYS 33 HA 0.15 -0.07 0.30 -0.75 4.32 3.96 1uwoA7 LYS 33 HB2 0.11 0.00 0.07 -0.04 1.87 2.00 1uwoA7 LYS 33 HB3 0.09 0.14 0.01 -0.04 1.79 1.98 1uwoA7 LYS 33 HG2 0.06 -0.12 0.05 -0.04 1.46 1.41 1uwoA7 LYS 33 HG3 0.07 -0.07 -0.02 -0.04 1.46 1.40 1uwoA7 LYS 33 HD2 0.06 0.03 -0.15 -0.04 1.69 1.59 1uwoA7 LYS 33 HD3 0.05 0.04 -0.07 -0.04 1.68 1.65 1uwoA7 LYS 33 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.88 1uwoA7 LYS 33 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.93 1uwoA7 GLU 34 H 0.13 0.39 -0.64 -0.55 8.60 7.93 1uwoA7 GLU 34 HA 0.10 -0.01 0.37 -0.75 4.29 4.00 1uwoA7 GLU 34 HB2 0.21 0.13 0.16 -0.04 2.09 2.55 1uwoA7 GLU 34 HB3 0.42 0.01 -0.01 -0.04 1.99 2.37 1uwoA7 GLU 34 HG2 0.13 0.02 -0.02 -0.04 2.34 2.43 1uwoA7 GLU 34 HG3 0.11 -0.06 0.02 -0.04 2.34 2.37 1uwoA7 LEU 35 H 0.06 0.61 0.07 -0.55 8.37 8.56 1uwoA7 LEU 35 HA -0.50 0.02 0.34 -0.75 4.35 3.46 1uwoA7 LEU 35 HB2 -0.13 0.11 0.19 -0.04 1.64 1.78 1uwoA7 LEU 35 HB3 -0.49 -0.05 -0.01 -0.04 1.64 1.05 1uwoA7 LEU 35 HG -0.66 -0.03 -0.03 -0.04 1.64 0.88 1uwoA7 LEU 35 HD13 -0.41 -0.02 0.02 -0.04 0.93 0.49 1uwoA7 LEU 35 HD23 -0.94 0.01 -0.02 -0.04 0.89 -0.10 1uwoA7 ILE 36 H -0.23 0.43 -0.59 -0.55 8.25 7.30 1uwoA7 ILE 36 HA -0.37 0.03 0.50 -0.75 4.18 3.58 1uwoA7 ILE 36 HB -0.14 0.22 0.14 -0.04 1.89 2.06 1uwoA7 ILE 36 HG12 -0.39 -0.07 -0.12 -0.04 1.49 0.87 1uwoA7 ILE 36 HG13 -0.60 -0.00 -0.09 -0.04 1.21 0.47 1uwoA7 ILE 36 HG23 -0.08 -0.03 -0.16 -0.04 0.93 0.62 1uwoA7 ILE 36 HD13 -1.92 0.06 -0.26 -0.04 0.88 -1.28 1uwoA7 ASN 37 H -0.05 0.63 0.08 -0.55 8.53 8.65 1uwoA7 ASN 37 HA -0.02 -0.14 0.57 -0.75 4.76 4.42 1uwoA7 ASN 37 HB2 0.04 0.15 0.14 -0.04 2.88 3.16 1uwoA7 ASN 37 HB3 0.04 -0.06 0.20 -0.04 2.79 2.92 1uwoA7 ASN 37 HD21 0.05 0.05 -0.25 -0.04 7.03 6.83 1uwoA7 ASN 37 HD22 0.04 -0.14 -0.07 -0.04 7.74 7.53 1uwoA7 ASN 38 H -0.08 0.24 -0.70 -0.55 8.53 7.45 1uwoA7 ASN 38 HA -0.00 0.16 0.84 -0.75 4.76 5.01 1uwoA7 ASN 38 HB2 0.17 -0.01 -0.09 -0.04 2.88 2.91 1uwoA7 ASN 38 HB3 -0.03 0.05 0.02 -0.04 2.79 2.78 1uwoA7 ASN 38 HD21 0.09 -0.02 -0.03 -0.04 7.03 7.03 1uwoA7 ASN 38 HD22 0.01 0.04 -0.35 -0.04 7.74 7.40 1uwoA7 GLU 39 H -0.15 0.20 0.00 -0.55 8.60 8.11 1uwoA7 GLU 39 HA -0.11 0.19 0.78 -0.75 4.29 4.40 1uwoA7 GLU 39 HB2 -0.19 0.01 0.08 -0.04 2.09 1.94 1uwoA7 GLU 39 HB3 -0.23 -0.05 0.17 -0.04 1.99 1.84 1uwoA7 GLU 39 HG2 -0.12 0.03 0.05 -0.04 2.34 2.25 1uwoA7 GLU 39 HG3 -0.15 -0.05 -0.01 -0.04 2.34 2.08 1uwoA7 LEU 40 H -0.15 0.33 0.17 -0.55 8.37 8.18 1uwoA7 LEU 40 HA -0.19 0.11 0.39 -0.75 4.35 3.91 1uwoA7 LEU 40 HB2 -0.05 0.25 0.23 -0.04 1.64 2.04 1uwoA7 LEU 40 HB3 0.10 -0.27 -0.03 -0.04 1.64 1.41 1uwoA7 LEU 40 HG 0.05 -0.04 -0.07 -0.04 1.64 1.54 1uwoA7 LEU 40 HD13 -0.04 0.07 0.07 -0.04 0.93 0.99 1uwoA7 LEU 40 HD23 -0.16 0.04 0.03 -0.04 0.89 0.75 1uwoA7 SER 41 H -0.15 0.07 -0.41 -0.55 8.46 7.43 1uwoA7 SER 41 HA -0.51 0.08 0.20 -0.75 4.49 3.51 1uwoA7 SER 41 HB2 -0.18 0.16 -0.50 -0.04 3.95 3.38 1uwoA7 SER 41 HB3 -0.16 0.06 0.44 -0.04 3.93 4.24 1uwoA7 HIS 42 H -0.15 0.10 0.06 -0.55 8.41 7.87 1uwoA7 HIS 42 HA 0.02 -0.12 0.38 -0.75 4.63 4.16 1uwoA7 HIS 42 HB2 0.03 0.28 0.26 -0.04 3.26 3.80 1uwoA7 HIS 42 HB3 0.02 -0.03 0.13 -0.04 3.20 3.27 1uwoA7 HIS 42 HD2 0.01 0.07 -0.08 -0.04 6.97 6.93 1uwoA7 HIS 42 HE1 0.01 0.02 -0.03 -0.04 7.75 7.72 1uwoA7 PHE 43 H 0.12 0.05 -1.08 -0.55 8.34 6.87 1uwoA7 PHE 43 HA -0.09 0.15 0.29 -0.75 4.62 4.22 1uwoA7 PHE 43 HB2 -0.13 0.23 -0.02 -0.04 3.15 3.19 1uwoA7 PHE 43 HB3 -0.10 -0.06 -0.06 -0.04 3.06 2.80 1uwoA7 PHE 43 HD2 -0.15 0.04 0.04 -0.04 7.28 7.17 1uwoA7 PHE 43 HE2 -0.35 -0.01 0.10 -0.04 7.38 7.07 1uwoA7 PHE 43 HZ -1.75 -0.03 0.07 -0.04 7.32 5.57 1uwoA7 LEU 44 H 0.08 -0.18 -0.44 -0.55 8.37 7.29 1uwoA7 LEU 44 HA -0.01 0.31 0.79 -0.75 4.35 4.69 1uwoA7 LEU 44 HB2 0.03 -0.15 -0.19 -0.04 1.64 1.30 1uwoA7 LEU 44 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 1uwoA7 LEU 44 HG 0.11 0.06 -0.39 -0.04 1.64 1.38 1uwoA7 LEU 44 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1uwoA7 LEU 44 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1uwoA7 GLU 45 H 0.07 -0.18 -0.30 -0.55 8.60 7.65 1uwoA7 GLU 45 HA 0.08 -0.01 0.31 -0.75 4.29 3.91 1uwoA7 GLU 45 HB2 0.03 0.05 -0.58 -0.04 2.09 1.54 1uwoA7 GLU 45 HB3 0.03 0.03 0.27 -0.04 1.99 2.28 1uwoA7 GLU 45 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 1uwoA7 GLU 45 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1uwoA7 GLU 46 H 0.07 -0.05 -0.04 -0.55 8.60 8.03 1uwoA7 GLU 46 HA 0.05 -0.07 0.33 -0.75 4.29 3.84 1uwoA7 GLU 46 HB2 0.05 -0.05 -0.04 -0.04 2.09 2.01 1uwoA7 GLU 46 HB3 0.04 0.17 -0.06 -0.04 1.99 2.10 1uwoA7 GLU 46 HG2 0.04 0.18 -0.11 -0.04 2.34 2.40 1uwoA7 GLU 46 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1uwoA7 ILE 47 H 0.04 -0.06 -0.11 -0.55 8.25 7.58 1uwoA7 ILE 47 HA 0.04 0.08 0.28 -0.75 4.18 3.83 1uwoA7 ILE 47 HB 0.05 0.05 0.02 -0.04 1.89 1.96 1uwoA7 ILE 47 HG12 0.04 -0.13 0.02 -0.04 1.49 1.39 1uwoA7 ILE 47 HG13 0.04 0.12 -0.02 -0.04 1.21 1.30 1uwoA7 ILE 47 HG23 0.04 -0.09 0.05 -0.04 0.93 0.89 1uwoA7 ILE 47 HD13 0.03 0.01 -0.01 -0.04 0.88 0.86 1uwoA7 LYS 48 H 0.03 -0.11 0.23 -0.55 8.42 8.02 1uwoA7 LYS 48 HA 0.03 0.17 0.71 -0.75 4.32 4.48 1uwoA7 LYS 48 HB2 0.02 -0.00 -0.00 -0.04 1.87 1.84 1uwoA7 LYS 48 HB3 0.03 0.15 0.02 -0.04 1.79 1.94 1uwoA7 LYS 48 HG2 0.03 0.14 0.02 -0.04 1.46 1.61 1uwoA7 LYS 48 HG3 0.03 -0.21 0.16 -0.04 1.46 1.39 1uwoA7 LYS 48 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 1uwoA7 LYS 48 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1uwoA7 LYS 48 HE2 0.03 0.31 0.08 -0.04 2.99 3.37 1uwoA7 LYS 48 HE3 0.03 -0.08 0.04 -0.04 2.99 2.93 1uwoA7 GLU 49 H 0.03 0.14 0.21 -0.55 8.60 8.43 1uwoA7 GLU 49 HA 0.02 0.16 0.41 -0.75 4.29 4.14 1uwoA7 GLU 49 HB2 0.03 -0.10 0.03 -0.04 2.09 2.02 1uwoA7 GLU 49 HB3 0.03 0.09 0.09 -0.04 1.99 2.15 1uwoA7 GLU 49 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1uwoA7 GLU 49 HG3 0.03 -0.05 0.13 -0.04 2.34 2.41 1uwoA7 GLN 50 H 0.03 -0.17 -0.66 -0.55 8.47 7.12 1uwoA7 GLN 50 HA 0.02 -0.13 0.13 -0.75 4.36 3.62 1uwoA7 GLN 50 HB2 0.01 0.22 0.42 -0.04 2.15 2.76 1uwoA7 GLN 50 HB3 0.01 -0.10 0.06 -0.04 2.02 1.96 1uwoA7 GLN 50 HG2 0.02 0.11 -0.51 -0.04 2.40 1.97 1uwoA7 GLN 50 HG3 0.01 0.16 -0.41 -0.04 2.39 2.12 1uwoA7 GLN 50 HE21 0.02 0.12 -0.04 -0.04 6.97 7.02 1uwoA7 GLN 50 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1uwoA7 GLU 51 H 0.02 -0.06 -0.00 -0.55 8.60 8.01 1uwoA7 GLU 51 HA -0.04 0.33 0.69 -0.75 4.29 4.52 1uwoA7 GLU 51 HB2 -0.05 0.11 0.02 -0.04 2.09 2.12 1uwoA7 GLU 51 HB3 -0.01 0.16 0.02 -0.04 1.99 2.11 1uwoA7 GLU 51 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 1uwoA7 GLU 51 HG3 0.03 -0.36 0.22 -0.04 2.34 2.19 1uwoA7 VAL 52 H 0.01 0.12 0.14 -0.55 8.24 7.96 1uwoA7 VAL 52 HA -0.00 0.25 0.69 -0.75 4.13 4.31 1uwoA7 VAL 52 HB 0.06 -0.01 -0.00 -0.04 2.12 2.12 1uwoA7 VAL 52 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 1uwoA7 VAL 52 HG23 0.01 0.06 -0.06 -0.04 0.95 0.92 1uwoA7 VAL 53 H 0.05 -0.00 -0.05 -0.55 8.24 7.68 1uwoA7 VAL 53 HA 0.17 0.13 0.46 -0.75 4.13 4.14 1uwoA7 VAL 53 HB 0.06 -0.07 -0.01 -0.04 2.12 2.06 1uwoA7 VAL 53 HG13 0.09 0.03 -0.09 -0.04 0.97 0.97 1uwoA7 VAL 53 HG23 0.10 0.01 -0.01 -0.04 0.95 1.02 1uwoA7 ASP 54 H 0.02 0.01 -0.77 -0.55 8.40 7.11 1uwoA7 ASP 54 HA -0.00 0.14 0.55 -0.75 4.63 4.56 1uwoA7 ASP 54 HB2 0.00 -0.17 -0.03 -0.04 2.71 2.47 1uwoA7 ASP 54 HB3 -0.01 0.15 -0.08 -0.04 2.70 2.72 1uwoA7 LYS 55 H -0.01 0.15 -0.30 -0.55 8.42 7.70 1uwoA7 LYS 55 HA -0.03 0.16 0.50 -0.75 4.32 4.19 1uwoA7 LYS 55 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 1uwoA7 LYS 55 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 1uwoA7 LYS 55 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1uwoA7 LYS 55 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.38 1uwoA7 LYS 55 HD2 -0.07 0.10 0.05 -0.04 1.69 1.72 1uwoA7 LYS 55 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1uwoA7 LYS 55 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1uwoA7 LYS 55 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1uwoA7 VAL 56 H -0.01 0.38 -0.18 -0.55 8.24 7.89 1uwoA7 VAL 56 HA -0.08 0.08 0.40 -0.75 4.13 3.78 1uwoA7 VAL 56 HB -0.26 -0.03 -0.01 -0.04 2.12 1.77 1uwoA7 VAL 56 HG13 0.14 -0.04 0.08 -0.04 0.97 1.11 1uwoA7 VAL 56 HG23 0.05 -0.09 -0.01 -0.04 0.95 0.86 1uwoA7 MET 57 H -0.11 0.28 -0.42 -0.55 8.47 7.68 1uwoA7 MET 57 HA -0.24 -0.12 0.29 -0.75 4.52 3.70 1uwoA7 MET 57 HB2 -0.05 0.32 0.15 -0.04 2.15 2.53 1uwoA7 MET 57 HB3 -0.06 0.12 -0.08 -0.04 2.03 1.97 1uwoA7 MET 57 HG2 -0.07 -0.12 0.11 -0.04 2.63 2.51 1uwoA7 MET 57 HG3 -0.02 0.04 0.06 -0.04 2.56 2.59 1uwoA7 MET 57 HE3 -0.08 -0.07 0.11 -0.04 2.10 2.02 1uwoA7 GLU 58 H -0.09 0.22 -1.08 -0.55 8.60 7.11 1uwoA7 GLU 58 HA -0.05 0.09 0.62 -0.75 4.29 4.19 1uwoA7 GLU 58 HB2 -0.05 0.15 0.11 -0.04 2.09 2.27 1uwoA7 GLU 58 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.86 1uwoA7 GLU 58 HG2 -0.03 -0.06 -0.05 -0.04 2.34 2.16 1uwoA7 GLU 58 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1uwoA7 THR 59 H -0.08 0.31 0.11 -0.55 8.28 8.06 1uwoA7 THR 59 HA -0.05 0.07 0.36 -0.75 4.39 4.02 1uwoA7 THR 59 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1uwoA7 THR 59 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 1uwoA7 LEU 60 H -0.15 0.29 -0.83 -0.55 8.37 7.13 1uwoA7 LEU 60 HA -0.12 0.10 0.69 -0.75 4.35 4.27 1uwoA7 LEU 60 HB2 -0.27 -0.09 0.04 -0.04 1.64 1.28 1uwoA7 LEU 60 HB3 -0.25 -0.12 -0.04 -0.04 1.64 1.19 1uwoA7 LEU 60 HG -0.36 0.18 -0.19 -0.04 1.64 1.22 1uwoA7 LEU 60 HD13 -1.40 -0.10 -0.36 -0.04 0.93 -0.97 1uwoA7 LEU 60 HD23 -0.40 -0.02 -0.05 -0.04 0.89 0.37 1uwoA7 ASP 61 H -0.11 0.32 -0.01 -0.55 8.40 8.06 1uwoA7 ASP 61 HA -0.02 0.03 0.36 -0.75 4.63 4.25 1uwoA7 ASP 61 HB2 -0.02 -0.32 0.21 -0.04 2.71 2.54 1uwoA7 ASP 61 HB3 -0.04 -0.09 0.20 -0.04 2.70 2.72 1uwoA7 ASN 62 H -0.01 0.34 0.35 -0.55 8.53 8.66 1uwoA7 ASN 62 HA -0.02 0.21 0.49 -0.75 4.76 4.69 1uwoA7 ASN 62 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 1uwoA7 ASN 62 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.71 1uwoA7 ASN 62 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 1uwoA7 ASN 62 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 1uwoA7 ASP 63 H -0.00 -0.08 -0.23 -0.55 8.40 7.54 1uwoA7 ASP 63 HA 0.00 0.22 0.71 -0.75 4.63 4.81 1uwoA7 ASP 63 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 1uwoA7 ASP 63 HB3 0.01 -0.00 -0.21 -0.04 2.70 2.45 1uwoA7 GLY 64 H -0.01 -0.09 -0.28 -0.55 8.43 7.50 1uwoA7 GLY 64 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.80 1uwoA7 GLY 64 HA3 -0.01 0.20 0.53 -0.51 4.01 4.22 1uwoA7 ASP 65 H -0.00 -0.18 0.09 -0.55 8.40 7.77 1uwoA7 ASP 65 HA 0.00 0.10 0.29 -0.75 4.63 4.28 1uwoA7 ASP 65 HB2 0.00 0.37 -0.21 -0.04 2.71 2.83 1uwoA7 ASP 65 HB3 0.01 -0.08 -0.22 -0.04 2.70 2.36 1uwoA7 GLY 66 H -0.00 0.01 0.16 -0.55 8.43 8.05 1uwoA7 GLY 66 HA2 0.00 -0.09 0.41 -0.51 4.01 3.83 1uwoA7 GLY 66 HA3 0.01 0.06 0.42 -0.51 4.01 4.00 1uwoA7 GLU 67 H 0.01 -0.09 -0.12 -0.55 8.60 7.85 1uwoA7 GLU 67 HA 0.05 0.31 0.76 -0.75 4.29 4.65 1uwoA7 GLU 67 HB2 0.02 -0.13 -0.21 -0.04 2.09 1.73 1uwoA7 GLU 67 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1uwoA7 GLU 67 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 1uwoA7 GLU 67 HG3 0.02 0.24 -0.19 -0.04 2.34 2.36 1uwoA7 CYS 68 H 0.09 0.30 0.09 -0.55 8.50 8.44 1uwoA7 CYS 68 HA 0.04 0.09 0.36 -0.75 4.58 4.31 1uwoA7 CYS 68 HB2 0.06 -0.04 0.01 -0.04 2.97 2.95 1uwoA7 CYS 68 HB3 0.25 -0.21 0.10 -0.04 2.97 3.07 1uwoA7 ASP 69 H 0.05 0.10 0.17 -0.55 8.40 8.17 1uwoA7 ASP 69 HA 0.27 0.34 0.89 -0.75 4.63 5.39 1uwoA7 ASP 69 HB2 0.06 0.05 0.12 -0.04 2.71 2.91 1uwoA7 ASP 69 HB3 0.11 -0.17 0.11 -0.04 2.70 2.71 1uwoA7 PHE 70 H 0.33 0.25 0.17 -0.55 8.34 8.55 1uwoA7 PHE 70 HA -0.84 0.12 0.46 -0.75 4.62 3.61 1uwoA7 PHE 70 HB2 0.20 0.06 0.21 -0.04 3.15 3.58 1uwoA7 PHE 70 HB3 0.05 0.03 0.05 -0.04 3.06 3.14 1uwoA7 PHE 70 HD2 0.06 -0.05 0.08 -0.04 7.28 7.32 1uwoA7 PHE 70 HE2 0.13 0.03 -0.01 -0.04 7.38 7.49 1uwoA7 PHE 70 HZ 0.15 -0.04 0.10 -0.04 7.32 7.49 1uwoA7 GLN 71 H 0.17 0.15 -0.01 -0.55 8.47 8.23 1uwoA7 GLN 71 HA 0.07 0.10 0.42 -0.75 4.36 4.19 1uwoA7 GLN 71 HB2 0.03 0.08 0.03 -0.04 2.15 2.25 1uwoA7 GLN 71 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 1uwoA7 GLN 71 HG2 0.07 -0.15 0.08 -0.04 2.40 2.36 1uwoA7 GLN 71 HG3 0.03 0.07 -0.05 -0.04 2.39 2.40 1uwoA7 GLN 71 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 1uwoA7 GLN 71 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 1uwoA7 GLU 72 H 0.03 0.01 -0.41 -0.55 8.60 7.68 1uwoA7 GLU 72 HA -0.00 0.14 0.47 -0.75 4.29 4.15 1uwoA7 GLU 72 HB2 -0.01 -0.16 0.08 -0.04 2.09 1.96 1uwoA7 GLU 72 HB3 -0.04 0.15 0.21 -0.04 1.99 2.27 1uwoA7 GLU 72 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1uwoA7 GLU 72 HG3 0.03 -0.18 0.11 -0.04 2.34 2.25 1uwoA7 PHE 73 H -0.04 0.29 -0.48 -0.55 8.34 7.55 1uwoA7 PHE 73 HA -0.14 -0.02 0.47 -0.75 4.62 4.18 1uwoA7 PHE 73 HB2 -1.65 0.09 0.11 -0.04 3.15 1.66 1uwoA7 PHE 73 HB3 -0.54 0.03 0.29 -0.04 3.06 2.80 1uwoA7 PHE 73 HD2 -0.13 -0.04 -0.06 -0.04 7.28 7.00 1uwoA7 PHE 73 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1uwoA7 PHE 73 HZ -0.18 0.04 -0.24 -0.04 7.32 6.91 1uwoA7 MET 74 H 0.16 0.45 0.09 -0.55 8.47 8.63 1uwoA7 MET 74 HA -0.08 0.05 0.37 -0.75 4.52 4.11 1uwoA7 MET 74 HB2 0.14 0.04 0.15 -0.04 2.15 2.44 1uwoA7 MET 74 HB3 0.04 0.05 0.02 -0.04 2.03 2.09 1uwoA7 MET 74 HG2 0.02 0.01 -0.02 -0.04 2.63 2.61 1uwoA7 MET 74 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1uwoA7 MET 74 HE3 0.08 0.00 0.00 -0.04 2.10 2.14 1uwoA7 ALA 75 H 0.01 0.38 -0.29 -0.55 8.40 7.95 1uwoA7 ALA 75 HA -0.00 0.01 0.37 -0.75 4.34 3.97 1uwoA7 ALA 75 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 1uwoA7 PHE 76 H 0.03 0.30 -0.75 -0.55 8.34 7.37 1uwoA7 PHE 76 HA -0.10 -0.03 0.40 -0.75 4.62 4.14 1uwoA7 PHE 76 HB2 -0.17 0.26 0.24 -0.04 3.15 3.44 1uwoA7 PHE 76 HB3 -0.38 0.10 0.29 -0.04 3.06 3.03 1uwoA7 PHE 76 HD2 -0.13 -0.01 -0.01 -0.04 7.28 7.09 1uwoA7 PHE 76 HE2 -0.05 -0.12 -0.13 -0.04 7.38 7.05 1uwoA7 PHE 76 HZ -0.04 -0.06 -0.24 -0.04 7.32 6.94 1uwoA7 VAL 77 H -0.34 0.46 0.03 -0.55 8.24 7.84 1uwoA7 VAL 77 HA -0.43 -0.06 0.27 -0.75 4.13 3.15 1uwoA7 VAL 77 HB -0.32 0.10 0.05 -0.04 2.12 1.91 1uwoA7 VAL 77 HG13 -0.22 -0.00 -0.10 -0.04 0.97 0.60 1uwoA7 VAL 77 HG23 -0.60 -0.00 -0.05 -0.04 0.95 0.25 1uwoA7 ALA 78 H -0.08 0.29 -0.91 -0.55 8.40 7.15 1uwoA7 ALA 78 HA -0.05 -0.01 0.36 -0.75 4.34 3.89 1uwoA7 ALA 78 HB3 -0.01 0.06 0.13 -0.04 1.41 1.54 1uwoA7 MET 79 H 0.03 0.62 -0.02 -0.55 8.47 8.55 1uwoA7 MET 79 HA 0.03 -0.02 0.59 -0.75 4.52 4.36 1uwoA7 MET 79 HB2 0.09 0.03 0.24 -0.04 2.15 2.46 1uwoA7 MET 79 HB3 0.05 -0.04 0.04 -0.04 2.03 2.04 1uwoA7 MET 79 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 1uwoA7 MET 79 HG3 0.02 -0.04 0.04 -0.04 2.56 2.54 1uwoA7 MET 79 HE3 0.02 -0.04 0.01 -0.04 2.10 2.05 1uwoA7 VAL 80 H 0.08 0.41 0.05 -0.55 8.24 8.22 1uwoA7 VAL 80 HA 0.06 -0.04 0.22 -0.75 4.13 3.61 1uwoA7 VAL 80 HB -0.12 0.04 -0.10 -0.04 2.12 1.90 1uwoA7 VAL 80 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1uwoA7 VAL 80 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 1uwoA7 THR 81 H -0.04 0.19 -1.19 -0.55 8.28 6.69 1uwoA7 THR 81 HA -0.06 0.01 0.55 -0.75 4.39 4.14 1uwoA7 THR 81 HB -0.08 0.15 0.28 -0.04 4.32 4.62 1uwoA7 THR 81 HG23 -0.18 -0.03 -0.06 -0.04 1.22 0.91 1uwoA7 THR 82 H 0.01 0.55 0.24 -0.55 8.28 8.53 1uwoA7 THR 82 HA 0.17 0.08 0.64 -0.75 4.39 4.53 1uwoA7 THR 82 HB 0.03 0.03 0.18 -0.04 4.32 4.52 1uwoA7 THR 82 HG23 0.04 0.04 0.06 -0.04 1.22 1.33 1uwoA7 ALA 83 H 0.06 0.24 0.26 -0.55 8.40 8.42 1uwoA7 ALA 83 HA 0.08 -0.01 0.31 -0.75 4.34 3.96 1uwoA7 ALA 83 HB3 0.05 -0.07 -0.12 -0.04 1.41 1.23 1uwoA7 CYS 84 H 0.15 0.25 -1.02 -0.55 8.50 7.34 1uwoA7 CYS 84 HA 0.15 -0.00 0.58 -0.75 4.58 4.55 1uwoA7 CYS 84 HB2 0.12 -0.07 0.05 -0.04 2.97 3.03 1uwoA7 CYS 84 HB3 0.25 0.18 0.07 -0.04 2.97 3.44 1uwoA7 HIS 85 H 0.38 0.34 0.07 -0.55 8.41 8.66 1uwoA7 HIS 85 HA 0.12 0.00 0.39 -0.75 4.63 4.39 1uwoA7 HIS 85 HB2 0.26 0.10 0.31 -0.04 3.26 3.89 1uwoA7 HIS 85 HB3 0.14 -0.03 0.03 -0.04 3.20 3.30 1uwoA7 HIS 85 HD2 0.07 -0.01 0.18 -0.04 6.97 7.17 1uwoA7 HIS 85 HE1 0.04 -0.03 0.03 -0.04 7.75 7.75 1uwoA7 GLU 86 H 0.24 0.30 -0.89 -0.55 8.60 7.70 1uwoA7 GLU 86 HA 0.15 0.03 0.51 -0.75 4.29 4.22 1uwoA7 GLU 86 HB2 0.14 -0.01 -0.02 -0.04 2.09 2.16 1uwoA7 GLU 86 HB3 0.19 0.05 0.03 -0.04 1.99 2.22 1uwoA7 GLU 86 HG2 0.14 0.01 -0.07 -0.04 2.34 2.38 1uwoA7 GLU 86 HG3 0.10 -0.02 0.01 -0.04 2.34 2.38 1uwoA7 PHE 87 H 0.32 0.24 0.06 -0.55 8.34 8.40 1uwoA7 PHE 87 HA 0.08 0.01 0.36 -0.75 4.62 4.32 1uwoA7 PHE 87 HB2 0.07 -0.03 0.19 -0.04 3.15 3.34 1uwoA7 PHE 87 HB3 0.07 0.01 -0.01 -0.04 3.06 3.09 1uwoA7 PHE 87 HD2 0.05 -0.02 -0.02 -0.04 7.28 7.24 1uwoA7 PHE 87 HE2 0.02 -0.05 -0.01 -0.04 7.38 7.30 1uwoA7 PHE 87 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.26 1uwoA7 PHE 88 H 0.32 0.27 -0.69 -0.55 8.34 7.68 1uwoA7 PHE 88 HA -0.05 -0.07 0.31 -0.75 4.62 4.05 1uwoA7 PHE 88 HB2 0.02 -0.05 0.08 -0.04 3.15 3.16 1uwoA7 PHE 88 HB3 0.10 0.03 0.14 -0.04 3.06 3.28 1uwoA7 PHE 88 HD2 -0.03 -0.00 0.01 -0.04 7.28 7.21 1uwoA7 PHE 88 HE2 -0.04 -0.04 -0.02 -0.04 7.38 7.24 1uwoA7 PHE 88 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.18 1uwoA7 GLU 89 H 0.10 0.13 -0.11 -0.55 8.60 8.18 1uwoA7 GLU 89 HA -0.36 -0.06 0.38 -0.75 4.29 3.50 1uwoA7 GLU 89 HB2 -0.43 -0.13 0.10 -0.04 2.09 1.59 1uwoA7 GLU 89 HB3 -0.12 -0.06 0.14 -0.04 1.99 1.90 1uwoA7 GLU 89 HG2 0.03 0.10 0.14 -0.04 2.34 2.57 1uwoA7 GLU 89 HG3 -0.05 0.09 -0.11 -0.04 2.34 2.24 1uwoA7 HIS 90 H -0.37 -0.06 0.15 -0.55 8.41 7.59 1uwoA7 HIS 90 HA -0.14 -0.10 0.36 -0.75 4.63 4.00 1uwoA7 HIS 90 HB2 -0.22 0.40 -0.21 -0.04 3.26 3.19 1uwoA7 HIS 90 HB3 -0.18 -0.12 0.14 -0.04 3.20 3.00 1uwoA7 HIS 90 HD2 -0.04 0.06 -0.12 -0.04 6.97 6.83 1uwoA7 HIS 90 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 1uwoA7 GLU 91 H -0.05 0.03 0.08 -0.55 8.60 8.11 1uwoA7 GLU 91 HA -0.22 0.19 0.25 -0.75 4.29 3.76 1uwoA7 GLU 91 HB2 -0.14 0.17 -0.49 -0.04 2.09 1.59 1uwoA7 GLU 91 HB3 -0.08 -0.09 -0.02 -0.04 1.99 1.75 1uwoA7 GLU 91 HG2 -0.08 -0.10 0.04 -0.04 2.34 2.16 1uwoA7 GLU 91 HG3 -0.13 0.01 0.11 -0.04 2.34 2.30