============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 3.223 -11.419 6.759 -99.200 -91.000 PHE 22 1.000 5.332 -4.877 5.700 -99.200 -91.000 TYR 36 0.840 21.003 -11.225 8.991 -99.200 -91.000 TYR 42 0.840 12.563 -11.192 9.336 -99.200 -91.000 PHE 47 1.000 -2.919 -17.003 10.834 -99.200 -91.000 PHE 58 1.000 -2.610 -14.202 7.859 -99.200 -91.000 TYR 81 0.840 -2.201 -0.775 7.526 -99.200 -91.000 PHE 97 1.000 6.955 20.272 1.629 -99.200 -91.000 PHE 102 1.000 11.933 18.651 -0.524 -99.200 -91.000 PHE 131 1.000 1.370 13.470 9.046 -99.200 -91.000 HIS 133 0.900 1.543 2.281 7.414 -99.200 -91.000 PHE 142 1.000 -0.549 -9.075 3.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ix5A10 MET 4 H -0.01 0.16 0.00 -0.55 8.47 8.07 1ix5A10 MET 4 HA -0.01 -0.14 0.03 -0.75 4.52 3.64 1ix5A10 MET 4 HB2 -0.02 -0.22 0.07 -0.04 2.15 1.94 1ix5A10 MET 4 HB3 -0.01 -0.13 -0.07 -0.04 2.03 1.79 1ix5A10 MET 4 HG2 -0.02 0.04 0.27 -0.04 2.63 2.88 1ix5A10 MET 4 HG3 -0.01 -0.11 0.06 -0.04 2.56 2.46 1ix5A10 MET 4 HE3 -0.01 -0.05 -0.01 -0.04 2.10 1.99 1ix5A10 VAL 5 H -0.02 0.30 -0.01 -0.55 8.24 7.96 1ix5A10 VAL 5 HA -0.04 0.15 0.77 -0.75 4.13 4.26 1ix5A10 VAL 5 HB -0.04 0.01 -0.10 -0.04 2.12 1.94 1ix5A10 VAL 5 HG13 -0.10 -0.06 0.08 -0.04 0.97 0.85 1ix5A10 VAL 5 HG23 -0.02 -0.03 -0.16 -0.04 0.95 0.69 1ix5A10 ASP 6 H -0.06 0.17 0.21 -0.55 8.40 8.18 1ix5A10 ASP 6 HA -0.03 0.20 0.64 -0.75 4.63 4.69 1ix5A10 ASP 6 HB2 -0.03 -0.04 -0.13 -0.04 2.71 2.46 1ix5A10 ASP 6 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.61 1ix5A10 LYS 7 H -0.02 0.24 0.05 -0.55 8.42 8.13 1ix5A10 LYS 7 HA -0.02 -0.08 -0.01 -0.75 4.32 3.46 1ix5A10 LYS 7 HB2 -0.01 -0.01 0.18 -0.04 1.87 1.99 1ix5A10 LYS 7 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1ix5A10 LYS 7 HG2 0.01 0.29 0.10 -0.04 1.46 1.82 1ix5A10 LYS 7 HG3 -0.01 -0.08 0.01 -0.04 1.46 1.35 1ix5A10 LYS 7 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1ix5A10 LYS 7 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1ix5A10 LYS 7 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1ix5A10 LYS 7 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1ix5A10 GLY 8 H -0.06 0.13 0.36 -0.55 8.43 8.32 1ix5A10 GLY 8 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1ix5A10 GLY 8 HA3 -0.03 0.18 0.48 -0.51 4.01 4.13 1ix5A10 VAL 9 H -0.08 0.27 0.30 -0.55 8.24 8.18 1ix5A10 VAL 9 HA -0.07 0.20 0.93 -0.75 4.13 4.43 1ix5A10 VAL 9 HB -0.10 -0.06 0.14 -0.04 2.12 2.05 1ix5A10 VAL 9 HG13 -0.06 0.03 0.05 -0.04 0.97 0.95 1ix5A10 VAL 9 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1ix5A10 LYS 10 H -0.09 0.20 0.06 -0.55 8.42 8.04 1ix5A10 LYS 10 HA -0.24 0.29 0.79 -0.75 4.32 4.40 1ix5A10 LYS 10 HB2 -0.07 0.02 -0.01 -0.04 1.87 1.78 1ix5A10 LYS 10 HB3 -0.06 -0.19 -0.20 -0.04 1.79 1.29 1ix5A10 LYS 10 HG2 -0.04 -0.08 -0.19 -0.04 1.46 1.11 1ix5A10 LYS 10 HG3 -0.09 0.20 -0.36 -0.04 1.46 1.17 1ix5A10 LYS 10 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.56 1ix5A10 LYS 10 HD3 -0.01 -0.18 -0.01 -0.04 1.68 1.44 1ix5A10 LYS 10 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ix5A10 LYS 10 HE3 0.03 0.15 -0.14 -0.04 2.99 2.99 1ix5A10 ILE 11 H -0.28 0.68 0.28 -0.55 8.25 8.39 1ix5A10 ILE 11 HA -0.03 -0.06 0.63 -0.75 4.18 3.97 1ix5A10 ILE 11 HB 0.04 0.03 0.00 -0.04 1.89 1.92 1ix5A10 ILE 11 HG12 -0.54 0.07 -0.27 -0.04 1.49 0.71 1ix5A10 ILE 11 HG13 -0.91 -0.09 0.09 -0.04 1.21 0.26 1ix5A10 ILE 11 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.84 1ix5A10 ILE 11 HD13 0.06 0.01 -0.09 -0.04 0.88 0.81 1ix5A10 LYS 12 H 0.06 0.19 -0.17 -0.55 8.42 7.95 1ix5A10 LYS 12 HA 0.19 0.28 0.57 -0.75 4.32 4.61 1ix5A10 LYS 12 HB2 0.06 -0.03 -0.08 -0.04 1.87 1.78 1ix5A10 LYS 12 HB3 0.08 0.01 -0.01 -0.04 1.79 1.83 1ix5A10 LYS 12 HG2 0.11 -0.07 -0.81 -0.04 1.46 0.64 1ix5A10 LYS 12 HG3 0.09 -0.09 -0.37 -0.04 1.46 1.06 1ix5A10 LYS 12 HD2 0.06 -0.02 -0.10 -0.04 1.69 1.59 1ix5A10 LYS 12 HD3 0.06 0.24 -0.08 -0.04 1.68 1.86 1ix5A10 LYS 12 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.87 1ix5A10 LYS 12 HE3 0.04 -0.06 -0.10 -0.04 2.99 2.83 1ix5A10 VAL 13 H 0.31 0.52 0.28 -0.55 8.24 8.80 1ix5A10 VAL 13 HA 0.15 0.27 0.97 -0.75 4.13 4.76 1ix5A10 VAL 13 HB 0.19 0.03 -0.72 -0.04 2.12 1.58 1ix5A10 VAL 13 HG13 0.43 0.02 -0.26 -0.04 0.97 1.12 1ix5A10 VAL 13 HG23 0.27 -0.01 -0.24 -0.04 0.95 0.93 1ix5A10 ASP 14 H 0.12 0.76 0.17 -0.55 8.40 8.90 1ix5A10 ASP 14 HA 0.09 0.10 0.97 -0.75 4.63 5.05 1ix5A10 ASP 14 HB2 0.05 0.12 0.11 -0.04 2.71 2.95 1ix5A10 ASP 14 HB3 0.00 -0.08 -0.01 -0.04 2.70 2.57 1ix5A10 TYR 15 H 0.25 0.17 0.06 -0.55 8.29 8.22 1ix5A10 TYR 15 HA 0.05 0.48 0.58 -0.75 4.56 4.92 1ix5A10 TYR 15 HB2 0.18 -0.04 -0.19 -0.04 3.06 2.97 1ix5A10 TYR 15 HB3 0.06 -0.01 -0.05 -0.04 2.98 2.94 1ix5A10 TYR 15 HD2 0.00 -0.04 -0.10 -0.04 7.15 6.98 1ix5A10 TYR 15 HE2 -0.27 0.07 -0.04 -0.04 6.85 6.56 1ix5A10 ILE 16 H 0.04 0.02 -0.18 -0.55 8.25 7.58 1ix5A10 ILE 16 HA -0.63 0.29 1.01 -0.75 4.18 4.08 1ix5A10 ILE 16 HB -0.12 -0.04 0.20 -0.04 1.89 1.89 1ix5A10 ILE 16 HG12 -0.24 -0.12 -0.30 -0.04 1.49 0.79 1ix5A10 ILE 16 HG13 -0.10 0.24 -0.34 -0.04 1.21 0.97 1ix5A10 ILE 16 HG23 -0.24 0.02 -0.11 -0.04 0.93 0.56 1ix5A10 ILE 16 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.73 1ix5A10 GLY 17 H -0.80 0.31 0.09 -0.55 8.43 7.50 1ix5A10 GLY 17 HA2 -0.28 0.12 0.37 -0.51 4.01 3.71 1ix5A10 GLY 17 HA3 -0.18 0.03 0.39 -0.51 4.01 3.74 1ix5A10 LYS 18 H -0.08 0.09 0.10 -0.55 8.42 7.98 1ix5A10 LYS 18 HA 0.07 0.26 0.96 -0.75 4.32 4.85 1ix5A10 LYS 18 HB2 -0.02 -0.06 -0.03 -0.04 1.87 1.72 1ix5A10 LYS 18 HB3 -0.01 -0.21 -0.07 -0.04 1.79 1.45 1ix5A10 LYS 18 HG2 -0.03 -0.04 -0.98 -0.04 1.46 0.36 1ix5A10 LYS 18 HG3 -0.07 0.03 -0.56 -0.04 1.46 0.82 1ix5A10 LYS 18 HD2 -0.02 -0.07 -0.13 -0.04 1.69 1.43 1ix5A10 LYS 18 HD3 -0.03 0.14 -0.16 -0.04 1.68 1.58 1ix5A10 LYS 18 HE2 -0.08 -0.03 -0.11 -0.04 2.99 2.74 1ix5A10 LYS 18 HE3 -0.08 0.34 -0.13 -0.04 2.99 3.09 1ix5A10 LEU 19 H -0.00 0.09 0.29 -0.55 8.37 8.19 1ix5A10 LEU 19 HA -0.07 0.29 0.99 -0.75 4.35 4.81 1ix5A10 LEU 19 HB2 -0.03 -0.11 0.19 -0.04 1.64 1.66 1ix5A10 LEU 19 HB3 -0.06 0.04 0.18 -0.04 1.64 1.77 1ix5A10 LEU 19 HG -0.04 0.03 -0.18 -0.04 1.64 1.41 1ix5A10 LEU 19 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1ix5A10 LEU 19 HD23 -0.19 0.00 0.05 -0.04 0.89 0.72 1ix5A10 GLU 20 H -0.04 0.29 0.21 -0.55 8.60 8.50 1ix5A10 GLU 20 HA -0.01 0.08 0.41 -0.75 4.29 4.02 1ix5A10 GLU 20 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1ix5A10 GLU 20 HB3 -0.01 0.04 0.23 -0.04 1.99 2.20 1ix5A10 GLU 20 HG2 -0.00 -0.02 0.14 -0.04 2.34 2.42 1ix5A10 GLU 20 HG3 -0.02 0.13 0.20 -0.04 2.34 2.61 1ix5A10 SER 21 H -0.02 -0.22 -1.55 -0.55 8.46 6.12 1ix5A10 SER 21 HA -0.01 0.26 0.86 -0.75 4.49 4.84 1ix5A10 SER 21 HB2 -0.02 0.07 0.07 -0.04 3.95 4.04 1ix5A10 SER 21 HB3 -0.02 0.03 -0.12 -0.04 3.93 3.77 1ix5A10 GLY 22 H -0.01 0.65 0.24 -0.55 8.43 8.76 1ix5A10 GLY 22 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1ix5A10 GLY 22 HA3 -0.01 0.21 0.66 -0.51 4.01 4.36 1ix5A10 ASP 23 H -0.01 -0.14 0.07 -0.55 8.40 7.78 1ix5A10 ASP 23 HA -0.01 0.26 0.73 -0.75 4.63 4.86 1ix5A10 ASP 23 HB2 -0.01 -0.15 0.12 -0.04 2.71 2.63 1ix5A10 ASP 23 HB3 0.00 0.17 -0.06 -0.04 2.70 2.77 1ix5A10 VAL 24 H -0.03 0.27 0.10 -0.55 8.24 8.03 1ix5A10 VAL 24 HA -0.05 0.07 0.39 -0.75 4.13 3.78 1ix5A10 VAL 24 HB -0.08 0.05 0.04 -0.04 2.12 2.09 1ix5A10 VAL 24 HG13 -0.23 0.00 -0.43 -0.04 0.97 0.28 1ix5A10 VAL 24 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.71 1ix5A10 PHE 25 H 0.10 0.44 0.37 -0.55 8.34 8.71 1ix5A10 PHE 25 HA -0.06 0.19 0.74 -0.75 4.62 4.73 1ix5A10 PHE 25 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 1ix5A10 PHE 25 HB3 -0.08 0.01 -0.00 -0.04 3.06 2.95 1ix5A10 PHE 25 HD2 -0.07 0.07 -0.20 -0.04 7.28 7.04 1ix5A10 PHE 25 HE2 -0.05 -0.03 -0.06 -0.04 7.38 7.20 1ix5A10 PHE 25 HZ 0.09 -0.04 -0.05 -0.04 7.32 7.28 1ix5A10 ASP 26 H -0.91 0.41 0.17 -0.55 8.40 7.52 1ix5A10 ASP 26 HA -0.58 0.21 0.83 -0.75 4.63 4.34 1ix5A10 ASP 26 HB2 -2.02 0.05 -0.15 -0.04 2.71 0.55 1ix5A10 ASP 26 HB3 -1.26 -0.10 0.08 -0.04 2.70 1.37 1ix5A10 THR 27 H -0.55 0.34 0.09 -0.55 8.28 7.61 1ix5A10 THR 27 HA -0.77 0.33 0.88 -0.75 4.39 4.08 1ix5A10 THR 27 HB -0.45 0.03 -0.23 -0.04 4.32 3.64 1ix5A10 THR 27 HG23 -0.73 0.01 -0.31 -0.04 1.22 0.14 1ix5A10 SER 28 H -0.33 0.38 0.16 -0.55 8.46 8.13 1ix5A10 SER 28 HA 0.02 0.22 0.78 -0.75 4.49 4.75 1ix5A10 SER 28 HB2 -0.02 -0.19 0.19 -0.04 3.95 3.89 1ix5A10 SER 28 HB3 0.05 0.11 0.01 -0.04 3.93 4.05 1ix5A10 ILE 29 H -0.19 0.03 -0.06 -0.55 8.25 7.47 1ix5A10 ILE 29 HA -0.01 0.23 0.61 -0.75 4.18 4.25 1ix5A10 ILE 29 HB -0.11 0.00 0.14 -0.04 1.89 1.88 1ix5A10 ILE 29 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 1ix5A10 ILE 29 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 1ix5A10 ILE 29 HG23 -0.04 -0.17 0.02 -0.04 0.93 0.70 1ix5A10 ILE 29 HD13 -0.02 0.05 -0.01 -0.04 0.88 0.85 1ix5A10 GLU 30 H 0.08 0.61 0.21 -0.55 8.60 8.95 1ix5A10 GLU 30 HA 0.25 0.04 0.24 -0.75 4.29 4.06 1ix5A10 GLU 30 HB2 0.15 0.25 0.21 -0.04 2.09 2.65 1ix5A10 GLU 30 HB3 0.10 0.00 -0.02 -0.04 1.99 2.03 1ix5A10 GLU 30 HG2 0.32 -0.01 0.12 -0.04 2.34 2.72 1ix5A10 GLU 30 HG3 0.26 -0.28 0.12 -0.04 2.34 2.39 1ix5A10 GLU 31 H -0.00 -0.02 -0.85 -0.55 8.60 7.19 1ix5A10 GLU 31 HA -0.00 0.11 0.37 -0.75 4.29 4.02 1ix5A10 GLU 31 HB2 -0.01 0.01 0.04 -0.04 2.09 2.10 1ix5A10 GLU 31 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1ix5A10 GLU 31 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.18 1ix5A10 GLU 31 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 1ix5A10 VAL 32 H -0.07 0.20 0.00 -0.55 8.24 7.81 1ix5A10 VAL 32 HA -0.06 0.07 0.35 -0.75 4.13 3.73 1ix5A10 VAL 32 HB -0.19 0.03 0.03 -0.04 2.12 1.95 1ix5A10 VAL 32 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.64 1ix5A10 VAL 32 HG23 -0.08 0.00 0.03 -0.04 0.95 0.86 1ix5A10 ALA 33 H -0.16 0.38 -0.49 -0.55 8.40 7.59 1ix5A10 ALA 33 HA -0.13 0.05 0.12 -0.75 4.34 3.63 1ix5A10 ALA 33 HB3 -0.01 0.11 -0.23 -0.04 1.41 1.24 1ix5A10 LYS 34 H 0.03 0.57 -0.35 -0.55 8.42 8.12 1ix5A10 LYS 34 HA 0.10 -0.07 0.61 -0.75 4.32 4.21 1ix5A10 LYS 34 HB2 -0.00 0.17 0.15 -0.04 1.87 2.15 1ix5A10 LYS 34 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1ix5A10 LYS 34 HG2 -0.07 -0.03 0.06 -0.04 1.46 1.38 1ix5A10 LYS 34 HG3 0.12 0.07 0.12 -0.04 1.46 1.73 1ix5A10 LYS 34 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1ix5A10 LYS 34 HD3 -0.02 -0.02 0.06 -0.04 1.68 1.65 1ix5A10 LYS 34 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.84 1ix5A10 LYS 34 HE3 -0.25 0.00 0.02 -0.04 2.99 2.72 1ix5A10 GLU 35 H -0.02 0.32 -0.20 -0.55 8.60 8.16 1ix5A10 GLU 35 HA -0.01 0.10 0.61 -0.75 4.29 4.24 1ix5A10 GLU 35 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1ix5A10 GLU 35 HB3 -0.04 0.00 0.14 -0.04 1.99 2.06 1ix5A10 GLU 35 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1ix5A10 GLU 35 HG3 -0.02 0.00 0.12 -0.04 2.34 2.40 1ix5A10 ALA 36 H -0.02 0.23 -0.33 -0.55 8.40 7.74 1ix5A10 ALA 36 HA -0.02 0.16 0.83 -0.75 4.34 4.55 1ix5A10 ALA 36 HB3 -0.05 -0.03 -0.04 -0.04 1.41 1.25 1ix5A10 GLY 37 H 0.03 0.08 -0.22 -0.55 8.43 7.76 1ix5A10 GLY 37 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 1ix5A10 GLY 37 HA3 0.03 0.10 0.54 -0.51 4.01 4.18 1ix5A10 ILE 38 H 0.08 0.87 0.26 -0.55 8.25 8.91 1ix5A10 ILE 38 HA 0.04 0.15 0.71 -0.75 4.18 4.32 1ix5A10 ILE 38 HB 0.10 -0.05 0.07 -0.04 1.89 1.97 1ix5A10 ILE 38 HG12 0.00 -0.07 -0.34 -0.04 1.49 1.04 1ix5A10 ILE 38 HG13 -0.04 -0.16 -0.14 -0.04 1.21 0.83 1ix5A10 ILE 38 HG23 0.02 0.05 -0.15 -0.04 0.93 0.81 1ix5A10 ILE 38 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.55 1ix5A10 TYR 39 H 0.22 0.15 -0.06 -0.55 8.29 8.04 1ix5A10 TYR 39 HA 0.21 -0.06 0.19 -0.75 4.56 4.15 1ix5A10 TYR 39 HB2 0.06 -0.01 0.03 -0.04 3.06 3.10 1ix5A10 TYR 39 HB3 0.04 -0.06 0.02 -0.04 2.98 2.93 1ix5A10 TYR 39 HD2 0.02 -0.14 -0.03 -0.04 7.15 6.96 1ix5A10 TYR 39 HE2 -0.00 -0.10 -0.04 -0.04 6.85 6.66 1ix5A10 ALA 40 H -0.17 -0.17 -1.14 -0.55 8.40 6.38 1ix5A10 ALA 40 HA -0.27 -0.02 0.21 -0.75 4.34 3.51 1ix5A10 ALA 40 HB3 -0.33 -0.03 -0.17 -0.04 1.41 0.84 1ix5A10 PRO 41 HA -0.21 0.13 0.43 -0.51 4.44 4.28 1ix5A10 PRO 41 HB2 -0.08 0.05 0.11 -0.04 2.28 2.33 1ix5A10 PRO 41 HB3 -0.10 0.06 0.11 -0.04 2.02 2.05 1ix5A10 PRO 41 HG2 -0.13 -0.34 0.24 -0.04 2.03 1.76 1ix5A10 PRO 41 HG3 -0.10 0.11 0.12 -0.04 2.03 2.11 1ix5A10 PRO 41 HD2 -0.23 0.10 0.21 -0.04 3.68 3.72 1ix5A10 PRO 41 HD3 -0.18 0.16 0.16 -0.04 3.65 3.74 1ix5A10 ASP 42 H -0.12 0.03 0.14 -0.55 8.40 7.90 1ix5A10 ASP 42 HA -0.01 0.25 0.79 -0.75 4.63 4.91 1ix5A10 ASP 42 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 1ix5A10 ASP 42 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1ix5A10 ARG 43 H -0.18 -0.13 -0.04 -0.55 8.46 7.56 1ix5A10 ARG 43 HA -0.15 -0.02 0.31 -0.75 4.34 3.72 1ix5A10 ARG 43 HB2 -0.25 -0.09 0.10 -0.04 1.90 1.62 1ix5A10 ARG 43 HB3 -0.41 0.17 -0.12 -0.04 1.80 1.40 1ix5A10 ARG 43 HG2 -0.20 -0.04 0.06 -0.04 1.67 1.45 1ix5A10 ARG 43 HG3 -0.26 0.00 0.00 -0.04 1.67 1.38 1ix5A10 ARG 43 HD2 -0.81 0.05 -0.31 -0.04 3.22 2.11 1ix5A10 ARG 43 HD3 -0.37 -0.00 -0.17 -0.04 3.22 2.63 1ix5A10 GLU 44 H -0.16 0.09 0.08 -0.55 8.60 8.06 1ix5A10 GLU 44 HA -0.03 0.22 0.87 -0.75 4.29 4.59 1ix5A10 GLU 44 HB2 -0.03 -0.07 0.16 -0.04 2.09 2.10 1ix5A10 GLU 44 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.93 1ix5A10 GLU 44 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 1ix5A10 GLU 44 HG3 -0.03 0.18 -0.29 -0.04 2.34 2.16 1ix5A10 TYR 45 H 0.02 0.23 -0.01 -0.55 8.29 7.97 1ix5A10 TYR 45 HA -0.02 0.05 0.49 -0.75 4.56 4.32 1ix5A10 TYR 45 HB2 0.00 -0.13 0.11 -0.04 3.06 3.01 1ix5A10 TYR 45 HB3 -0.03 0.08 -0.34 -0.04 2.98 2.64 1ix5A10 TYR 45 HD2 -0.03 0.00 0.01 -0.04 7.15 7.09 1ix5A10 TYR 45 HE2 -0.08 0.07 -0.13 -0.04 6.85 6.66 1ix5A10 GLU 46 H 0.08 0.20 0.36 -0.55 8.60 8.70 1ix5A10 GLU 46 HA 0.07 0.13 0.79 -0.75 4.29 4.52 1ix5A10 GLU 46 HB2 0.05 0.05 0.02 -0.04 2.09 2.16 1ix5A10 GLU 46 HB3 0.04 -0.04 0.10 -0.04 1.99 2.06 1ix5A10 GLU 46 HG2 0.03 -0.05 -0.16 -0.04 2.34 2.11 1ix5A10 GLU 46 HG3 0.03 0.04 0.24 -0.04 2.34 2.60 1ix5A10 PRO 47 HA 0.09 0.05 0.34 -0.51 4.44 4.41 1ix5A10 PRO 47 HB2 0.08 -0.05 -0.21 -0.04 2.28 2.06 1ix5A10 PRO 47 HB3 0.07 0.05 -0.06 -0.04 2.02 2.03 1ix5A10 PRO 47 HG2 0.06 -0.00 0.09 -0.04 2.03 2.13 1ix5A10 PRO 47 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1ix5A10 PRO 47 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1ix5A10 PRO 47 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 1ix5A10 LEU 48 H 0.13 0.35 0.23 -0.55 8.37 8.53 1ix5A10 LEU 48 HA 0.10 0.15 0.78 -0.75 4.35 4.63 1ix5A10 LEU 48 HB2 0.11 0.08 0.04 -0.04 1.64 1.83 1ix5A10 LEU 48 HB3 0.14 -0.01 0.23 -0.04 1.64 1.96 1ix5A10 LEU 48 HG 0.15 0.01 -0.48 -0.04 1.64 1.28 1ix5A10 LEU 48 HD13 0.08 0.02 -0.06 -0.04 0.93 0.93 1ix5A10 LEU 48 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1ix5A10 GLU 49 H 0.11 0.24 0.09 -0.55 8.60 8.50 1ix5A10 GLU 49 HA 0.18 0.21 0.53 -0.75 4.29 4.45 1ix5A10 GLU 49 HB2 0.04 -0.03 -0.03 -0.04 2.09 2.03 1ix5A10 GLU 49 HB3 0.06 -0.04 -0.14 -0.04 1.99 1.84 1ix5A10 GLU 49 HG2 0.07 0.11 0.04 -0.04 2.34 2.51 1ix5A10 GLU 49 HG3 0.07 -0.02 0.18 -0.04 2.34 2.54 1ix5A10 PHE 50 H 0.56 0.49 0.33 -0.55 8.34 9.16 1ix5A10 PHE 50 HA 0.06 0.18 0.71 -0.75 4.62 4.82 1ix5A10 PHE 50 HB2 0.11 -0.13 0.06 -0.04 3.15 3.15 1ix5A10 PHE 50 HB3 0.09 0.06 -0.01 -0.04 3.06 3.16 1ix5A10 PHE 50 HD2 0.26 0.07 0.02 -0.04 7.28 7.59 1ix5A10 PHE 50 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.26 1ix5A10 PHE 50 HZ -0.25 0.04 -0.10 -0.04 7.32 6.96 1ix5A10 VAL 51 H 0.15 0.14 0.05 -0.55 8.24 8.02 1ix5A10 VAL 51 HA -0.30 0.35 0.80 -0.75 4.13 4.23 1ix5A10 VAL 51 HB -0.00 0.02 -0.01 -0.04 2.12 2.09 1ix5A10 VAL 51 HG13 -0.05 0.01 -0.45 -0.04 0.97 0.45 1ix5A10 VAL 51 HG23 -0.06 0.02 -0.29 -0.04 0.95 0.58 1ix5A10 VAL 52 H -0.34 0.49 0.10 -0.55 8.24 7.95 1ix5A10 VAL 52 HA 0.18 0.04 0.33 -0.75 4.13 3.92 1ix5A10 VAL 52 HB -0.05 0.06 -0.07 -0.04 2.12 2.03 1ix5A10 VAL 52 HG13 0.03 0.07 0.01 -0.04 0.97 1.03 1ix5A10 VAL 52 HG23 -0.12 0.03 0.03 -0.04 0.95 0.85 1ix5A10 GLY 53 H -0.04 -0.06 -1.16 -0.55 8.43 6.62 1ix5A10 GLY 53 HA2 0.00 0.25 0.60 -0.51 4.01 4.35 1ix5A10 GLY 53 HA3 -0.01 0.08 -0.25 -0.51 4.01 3.32 1ix5A10 GLU 54 H 0.05 0.04 -0.18 -0.55 8.60 7.96 1ix5A10 GLU 54 HA 0.02 0.23 0.79 -0.75 4.29 4.57 1ix5A10 GLU 54 HB2 0.05 0.03 0.11 -0.04 2.09 2.23 1ix5A10 GLU 54 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 1ix5A10 GLU 54 HG2 0.01 0.15 0.11 -0.04 2.34 2.57 1ix5A10 GLU 54 HG3 0.00 -0.07 -0.20 -0.04 2.34 2.03 1ix5A10 GLY 55 H 0.07 -0.01 0.06 -0.55 8.43 8.00 1ix5A10 GLY 55 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 1ix5A10 GLY 55 HA3 0.02 0.17 0.51 -0.51 4.01 4.21 1ix5A10 GLN 56 H 0.10 -0.08 -0.32 -0.55 8.47 7.62 1ix5A10 GLN 56 HA 0.04 0.10 0.24 -0.75 4.36 3.98 1ix5A10 GLN 56 HB2 0.16 -0.13 0.10 -0.04 2.15 2.25 1ix5A10 GLN 56 HB3 0.12 -0.13 0.10 -0.04 2.02 2.06 1ix5A10 GLN 56 HG2 0.04 0.08 -0.02 -0.04 2.40 2.47 1ix5A10 GLN 56 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 1ix5A10 GLN 56 HE21 0.08 -0.00 -0.11 -0.04 6.97 6.90 1ix5A10 GLN 56 HE22 0.05 0.04 -0.05 -0.04 7.69 7.70 1ix5A10 LEU 57 H 0.07 -0.08 -0.08 -0.55 8.37 7.73 1ix5A10 LEU 57 HA -0.17 0.13 0.47 -0.75 4.35 4.02 1ix5A10 LEU 57 HB2 -0.45 -0.06 -0.03 -0.04 1.64 1.06 1ix5A10 LEU 57 HB3 -0.74 -0.02 0.02 -0.04 1.64 0.86 1ix5A10 LEU 57 HG -0.71 0.04 -0.01 -0.04 1.64 0.92 1ix5A10 LEU 57 HD13 -0.19 0.01 -0.20 -0.04 0.93 0.51 1ix5A10 LEU 57 HD23 -2.16 -0.01 -0.06 -0.04 0.89 -1.39 1ix5A10 ILE 58 H -0.15 0.03 0.13 -0.55 8.25 7.71 1ix5A10 ILE 58 HA -0.03 0.18 0.42 -0.75 4.18 4.00 1ix5A10 ILE 58 HB -0.01 0.28 0.44 -0.04 1.89 2.55 1ix5A10 ILE 58 HG12 -0.13 -0.19 -0.33 -0.04 1.49 0.80 1ix5A10 ILE 58 HG13 -0.17 0.00 -0.06 -0.04 1.21 0.94 1ix5A10 ILE 58 HG23 0.04 -0.01 0.15 -0.04 0.93 1.06 1ix5A10 ILE 58 HD13 -0.58 -0.06 0.08 -0.04 0.88 0.28 1ix5A10 GLN 59 H -0.01 0.25 0.19 -0.55 8.47 8.35 1ix5A10 GLN 59 HA 0.02 0.04 0.32 -0.75 4.36 3.99 1ix5A10 GLN 59 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1ix5A10 GLN 59 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1ix5A10 GLN 59 HG2 -0.00 0.03 0.10 -0.04 2.40 2.49 1ix5A10 GLN 59 HG3 -0.01 0.00 0.20 -0.04 2.39 2.54 1ix5A10 GLN 59 HE21 -0.01 -0.10 0.10 -0.04 6.97 6.92 1ix5A10 GLN 59 HE22 -0.00 0.05 0.05 -0.04 7.69 7.74 1ix5A10 GLY 60 H -0.05 0.47 -0.25 -0.55 8.43 8.06 1ix5A10 GLY 60 HA2 -0.05 0.06 0.29 -0.51 4.01 3.79 1ix5A10 GLY 60 HA3 -0.11 0.01 0.25 -0.51 4.01 3.65 1ix5A10 PHE 61 H -0.26 0.15 -0.05 -0.55 8.34 7.63 1ix5A10 PHE 61 HA -0.24 0.04 0.33 -0.75 4.62 4.00 1ix5A10 PHE 61 HB2 -0.58 0.01 0.06 -0.04 3.15 2.60 1ix5A10 PHE 61 HB3 -0.66 0.04 0.08 -0.04 3.06 2.48 1ix5A10 PHE 61 HD2 -0.26 0.03 -0.16 -0.04 7.28 6.85 1ix5A10 PHE 61 HE2 -0.54 -0.05 -0.14 -0.04 7.38 6.60 1ix5A10 PHE 61 HZ -4.04 0.02 -0.09 -0.04 7.32 3.16 1ix5A10 GLU 62 H 0.18 0.54 -0.49 -0.55 8.60 8.29 1ix5A10 GLU 62 HA -0.24 -0.11 0.26 -0.75 4.29 3.45 1ix5A10 GLU 62 HB2 0.06 0.18 0.04 -0.04 2.09 2.32 1ix5A10 GLU 62 HB3 0.08 -0.05 0.01 -0.04 1.99 2.00 1ix5A10 GLU 62 HG2 0.54 -0.20 -0.17 -0.04 2.34 2.47 1ix5A10 GLU 62 HG3 0.21 0.37 -0.57 -0.04 2.34 2.31 1ix5A10 GLU 63 H -0.10 0.87 -0.28 -0.55 8.60 8.54 1ix5A10 GLU 63 HA -0.06 0.02 0.65 -0.75 4.29 4.15 1ix5A10 GLU 63 HB2 -0.05 0.14 0.16 -0.04 2.09 2.30 1ix5A10 GLU 63 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.85 1ix5A10 GLU 63 HG2 -0.03 -0.08 -0.08 -0.04 2.34 2.12 1ix5A10 GLU 63 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.15 1ix5A10 ALA 64 H -0.17 0.41 0.03 -0.55 8.40 8.12 1ix5A10 ALA 64 HA -0.07 0.07 0.36 -0.75 4.34 3.95 1ix5A10 ALA 64 HB3 -0.09 -0.03 0.02 -0.04 1.41 1.27 1ix5A10 VAL 65 H -0.32 0.47 -0.39 -0.55 8.24 7.45 1ix5A10 VAL 65 HA -0.09 0.11 0.51 -0.75 4.13 3.91 1ix5A10 VAL 65 HB 0.15 -0.01 -0.07 -0.04 2.12 2.15 1ix5A10 VAL 65 HG13 -0.69 -0.03 -0.17 -0.04 0.97 0.03 1ix5A10 VAL 65 HG23 -0.42 -0.02 -0.09 -0.04 0.95 0.38 1ix5A10 LEU 66 H -0.10 0.24 -0.37 -0.55 8.37 7.60 1ix5A10 LEU 66 HA -0.04 -0.09 0.16 -0.75 4.35 3.63 1ix5A10 LEU 66 HB2 -0.05 0.23 0.20 -0.04 1.64 1.98 1ix5A10 LEU 66 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.53 1ix5A10 LEU 66 HG -0.03 0.07 0.04 -0.04 1.64 1.68 1ix5A10 LEU 66 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1ix5A10 LEU 66 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.70 1ix5A10 ASP 67 H -0.04 0.19 -1.03 -0.55 8.40 6.96 1ix5A10 ASP 67 HA -0.02 0.12 0.81 -0.75 4.63 4.79 1ix5A10 ASP 67 HB2 -0.02 0.05 -0.02 -0.04 2.71 2.68 1ix5A10 ASP 67 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.81 1ix5A10 MET 68 H -0.02 0.48 -0.24 -0.55 8.47 8.14 1ix5A10 MET 68 HA 0.00 0.08 0.81 -0.75 4.52 4.66 1ix5A10 MET 68 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1ix5A10 MET 68 HB3 0.02 -0.07 0.03 -0.04 2.03 1.96 1ix5A10 MET 68 HG2 0.01 0.01 0.06 -0.04 2.63 2.67 1ix5A10 MET 68 HG3 -0.01 0.24 -0.17 -0.04 2.56 2.58 1ix5A10 MET 68 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.79 1ix5A10 GLU 69 H 0.00 0.14 -0.00 -0.55 8.60 8.19 1ix5A10 GLU 69 HA 0.00 0.10 0.28 -0.75 4.29 3.92 1ix5A10 GLU 69 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 1ix5A10 GLU 69 HB3 0.01 -0.00 0.07 -0.04 1.99 2.02 1ix5A10 GLU 69 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1ix5A10 GLU 69 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1ix5A10 VAL 70 H 0.01 0.15 0.05 -0.55 8.24 7.90 1ix5A10 VAL 70 HA 0.03 -0.01 0.34 -0.75 4.13 3.74 1ix5A10 VAL 70 HB 0.01 0.04 0.07 -0.04 2.12 2.21 1ix5A10 VAL 70 HG13 0.02 -0.02 -0.39 -0.04 0.97 0.55 1ix5A10 VAL 70 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1ix5A10 GLY 71 H 0.04 0.01 -0.09 -0.55 8.43 7.85 1ix5A10 GLY 71 HA2 0.03 0.24 0.32 -0.51 4.01 4.10 1ix5A10 GLY 71 HA3 0.02 0.13 0.77 -0.51 4.01 4.41 1ix5A10 ASP 72 H 0.03 0.31 -0.23 -0.55 8.40 7.96 1ix5A10 ASP 72 HA 0.02 0.11 0.39 -0.75 4.63 4.40 1ix5A10 ASP 72 HB2 0.02 0.04 -0.08 -0.04 2.71 2.65 1ix5A10 ASP 72 HB3 0.02 0.04 0.13 -0.04 2.70 2.84 1ix5A10 GLU 73 H 0.02 0.26 0.18 -0.55 8.60 8.52 1ix5A10 GLU 73 HA 0.05 0.05 0.58 -0.75 4.29 4.22 1ix5A10 GLU 73 HB2 0.03 0.14 -0.11 -0.04 2.09 2.11 1ix5A10 GLU 73 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1ix5A10 GLU 73 HG2 0.05 -0.05 -0.02 -0.04 2.34 2.28 1ix5A10 GLU 73 HG3 0.04 0.05 0.02 -0.04 2.34 2.40 1ix5A10 LYS 74 H 0.06 0.30 -0.09 -0.55 8.42 8.14 1ix5A10 LYS 74 HA 0.03 0.14 0.75 -0.75 4.32 4.49 1ix5A10 LYS 74 HB2 0.01 0.09 -0.27 -0.04 1.87 1.65 1ix5A10 LYS 74 HB3 0.02 -0.11 0.05 -0.04 1.79 1.71 1ix5A10 LYS 74 HG2 0.02 -0.07 -0.19 -0.04 1.46 1.19 1ix5A10 LYS 74 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1ix5A10 LYS 74 HD2 -0.03 0.03 0.06 -0.04 1.69 1.71 1ix5A10 LYS 74 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 1ix5A10 LYS 74 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1ix5A10 LYS 74 HE3 -0.02 0.19 -0.01 -0.04 2.99 3.11 1ix5A10 THR 75 H 0.05 0.22 0.07 -0.55 8.28 8.07 1ix5A10 THR 75 HA 0.10 0.29 1.02 -0.75 4.39 5.04 1ix5A10 THR 75 HB 0.05 -0.00 -0.01 -0.04 4.32 4.32 1ix5A10 THR 75 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.22 1ix5A10 VAL 76 H 0.14 0.46 0.25 -0.55 8.24 8.54 1ix5A10 VAL 76 HA 0.07 0.12 0.54 -0.75 4.13 4.11 1ix5A10 VAL 76 HB 0.07 -0.01 -0.20 -0.04 2.12 1.93 1ix5A10 VAL 76 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1ix5A10 VAL 76 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 1ix5A10 LYS 77 H 0.07 0.20 0.06 -0.55 8.42 8.20 1ix5A10 LYS 77 HA 0.15 0.03 0.48 -0.75 4.32 4.23 1ix5A10 LYS 77 HB2 0.06 0.00 -0.07 -0.04 1.87 1.81 1ix5A10 LYS 77 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1ix5A10 LYS 77 HG2 0.06 -0.07 -0.48 -0.04 1.46 0.92 1ix5A10 LYS 77 HG3 0.08 0.02 -0.72 -0.04 1.46 0.80 1ix5A10 LYS 77 HD2 0.02 0.26 -0.13 -0.04 1.69 1.80 1ix5A10 LYS 77 HD3 0.03 -0.03 -0.13 -0.04 1.68 1.51 1ix5A10 LYS 77 HE2 0.03 -0.06 -0.10 -0.04 2.99 2.82 1ix5A10 LYS 77 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1ix5A10 ILE 78 H 0.35 0.60 0.16 -0.55 8.25 8.80 1ix5A10 ILE 78 HA 0.07 0.11 0.50 -0.75 4.18 4.11 1ix5A10 ILE 78 HB 0.48 0.13 0.18 -0.04 1.89 2.64 1ix5A10 ILE 78 HG12 0.27 0.12 -0.05 -0.04 1.49 1.79 1ix5A10 ILE 78 HG13 -1.08 -0.10 0.00 -0.04 1.21 -0.01 1ix5A10 ILE 78 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.61 1ix5A10 ILE 78 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 1ix5A10 PRO 79 HA 0.05 0.09 0.43 -0.51 4.44 4.50 1ix5A10 PRO 79 HB2 0.03 -0.10 0.01 -0.04 2.28 2.19 1ix5A10 PRO 79 HB3 0.03 0.16 0.08 -0.04 2.02 2.25 1ix5A10 PRO 79 HG2 0.02 -0.16 0.09 -0.04 2.03 1.95 1ix5A10 PRO 79 HG3 0.02 0.15 0.06 -0.04 2.03 2.22 1ix5A10 PRO 79 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 1ix5A10 PRO 79 HD3 0.04 0.44 0.28 -0.04 3.65 4.37 1ix5A10 ALA 80 H 0.05 0.25 -0.06 -0.55 8.40 8.09 1ix5A10 ALA 80 HA 0.11 -0.02 0.50 -0.75 4.34 4.18 1ix5A10 ALA 80 HB3 0.06 0.08 -0.02 -0.04 1.41 1.49 1ix5A10 GLU 81 H 0.04 0.06 -0.52 -0.55 8.60 7.64 1ix5A10 GLU 81 HA 0.03 0.09 0.31 -0.75 4.29 3.96 1ix5A10 GLU 81 HB2 0.02 0.09 0.03 -0.04 2.09 2.18 1ix5A10 GLU 81 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1ix5A10 GLU 81 HG2 0.02 -0.16 -0.08 -0.04 2.34 2.08 1ix5A10 GLU 81 HG3 0.01 0.08 -0.24 -0.04 2.34 2.15 1ix5A10 LYS 82 H 0.04 0.68 -0.29 -0.55 8.42 8.29 1ix5A10 LYS 82 HA 0.00 0.21 0.77 -0.75 4.32 4.55 1ix5A10 LYS 82 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 1ix5A10 LYS 82 HB3 -0.03 -0.23 0.10 -0.04 1.79 1.59 1ix5A10 LYS 82 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1ix5A10 LYS 82 HG3 0.00 0.03 -0.22 -0.04 1.46 1.23 1ix5A10 LYS 82 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1ix5A10 LYS 82 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.62 1ix5A10 LYS 82 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1ix5A10 LYS 82 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.83 1ix5A10 ALA 83 H 0.07 0.17 -0.43 -0.55 8.40 7.67 1ix5A10 ALA 83 HA 0.08 0.06 0.92 -0.75 4.34 4.65 1ix5A10 ALA 83 HB3 0.23 0.01 -0.06 -0.04 1.41 1.55 1ix5A10 TYR 84 H 0.27 -0.11 0.29 -0.55 8.29 8.19 1ix5A10 TYR 84 HA -0.02 0.21 0.90 -0.75 4.56 4.89 1ix5A10 TYR 84 HB2 -0.01 0.16 0.10 -0.04 3.06 3.28 1ix5A10 TYR 84 HB3 -0.03 -0.03 -0.09 -0.04 2.98 2.79 1ix5A10 TYR 84 HD2 -0.08 -0.13 -0.31 -0.04 7.15 6.58 1ix5A10 TYR 84 HE2 -0.46 -0.01 -0.06 -0.04 6.85 6.27 1ix5A10 GLY 85 H 0.14 -0.31 0.23 -0.55 8.43 7.95 1ix5A10 GLY 85 HA2 0.06 -0.22 -0.27 -0.51 4.01 3.06 1ix5A10 GLY 85 HA3 0.05 0.33 0.60 -0.51 4.01 4.48 1ix5A10 ASN 86 H 0.04 0.09 0.06 -0.55 8.53 8.17 1ix5A10 ASN 86 HA 0.04 -0.07 0.45 -0.75 4.76 4.43 1ix5A10 ASN 86 HB2 0.03 0.18 -0.02 -0.04 2.88 3.03 1ix5A10 ASN 86 HB3 0.02 0.02 0.14 -0.04 2.79 2.93 1ix5A10 ASN 86 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1ix5A10 ASN 86 HD22 0.02 0.09 -0.02 -0.04 7.74 7.79 1ix5A10 ARG 87 H 0.04 0.09 0.17 -0.55 8.46 8.20 1ix5A10 ARG 87 HA 0.07 -0.09 0.33 -0.75 4.34 3.90 1ix5A10 ARG 87 HB2 0.04 0.00 0.00 -0.04 1.90 1.90 1ix5A10 ARG 87 HB3 0.05 0.07 -0.08 -0.04 1.80 1.80 1ix5A10 ARG 87 HG2 0.05 0.10 -0.07 -0.04 1.67 1.71 1ix5A10 ARG 87 HG3 0.06 -0.18 -0.33 -0.04 1.67 1.19 1ix5A10 ARG 87 HD2 0.03 0.21 -0.11 -0.04 3.22 3.30 1ix5A10 ARG 87 HD3 0.03 -0.16 0.11 -0.04 3.22 3.15 1ix5A10 ASN 88 H 0.07 0.03 0.17 -0.55 8.53 8.25 1ix5A10 ASN 88 HA 0.03 0.18 0.62 -0.75 4.76 4.84 1ix5A10 ASN 88 HB2 0.05 0.09 0.14 -0.04 2.88 3.12 1ix5A10 ASN 88 HB3 0.04 -0.12 0.06 -0.04 2.79 2.73 1ix5A10 ASN 88 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1ix5A10 ASN 88 HD22 0.01 0.08 0.03 -0.04 7.74 7.82 1ix5A10 GLU 89 H 0.02 0.22 0.19 -0.55 8.60 8.48 1ix5A10 GLU 89 HA 0.01 0.15 0.39 -0.75 4.29 4.09 1ix5A10 GLU 89 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1ix5A10 GLU 89 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1ix5A10 GLU 89 HG2 0.00 0.02 0.08 -0.04 2.34 2.41 1ix5A10 GLU 89 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 1ix5A10 MET 90 H 0.01 0.04 -0.21 -0.55 8.47 7.77 1ix5A10 MET 90 HA -0.01 0.18 0.48 -0.75 4.52 4.41 1ix5A10 MET 90 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1ix5A10 MET 90 HB3 0.01 0.05 -0.01 -0.04 2.03 2.04 1ix5A10 MET 90 HG2 -0.00 0.04 0.04 -0.04 2.63 2.67 1ix5A10 MET 90 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1ix5A10 MET 90 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 1ix5A10 LEU 91 H 0.03 0.25 -0.68 -0.55 8.37 7.42 1ix5A10 LEU 91 HA 0.04 0.15 0.53 -0.75 4.35 4.32 1ix5A10 LEU 91 HB2 0.08 0.34 0.09 -0.04 1.64 2.10 1ix5A10 LEU 91 HB3 0.15 -0.60 0.20 -0.04 1.64 1.35 1ix5A10 LEU 91 HG 0.07 -0.06 -0.07 -0.04 1.64 1.54 1ix5A10 LEU 91 HD13 0.10 0.00 0.10 -0.04 0.93 1.10 1ix5A10 LEU 91 HD23 0.16 0.05 0.06 -0.04 0.89 1.11 1ix5A10 ILE 92 H -0.02 0.25 -0.72 -0.55 8.25 7.22 1ix5A10 ILE 92 HA -0.01 0.10 0.85 -0.75 4.18 4.36 1ix5A10 ILE 92 HB -0.02 0.05 0.16 -0.04 1.89 2.04 1ix5A10 ILE 92 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 1ix5A10 ILE 92 HG13 0.01 -0.06 0.03 -0.04 1.21 1.15 1ix5A10 ILE 92 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1ix5A10 ILE 92 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 1ix5A10 GLN 93 H -0.08 0.86 0.31 -0.55 8.47 9.01 1ix5A10 GLN 93 HA -0.16 0.16 0.90 -0.75 4.36 4.51 1ix5A10 GLN 93 HB2 -0.39 -0.06 -0.04 -0.04 2.15 1.62 1ix5A10 GLN 93 HB3 -0.25 -0.02 -0.12 -0.04 2.02 1.59 1ix5A10 GLN 93 HG2 -0.65 -0.02 -0.06 -0.04 2.40 1.62 1ix5A10 GLN 93 HG3 -0.33 0.09 -0.05 -0.04 2.39 2.06 1ix5A10 GLN 93 HE21 -0.46 -0.05 -0.06 -0.04 6.97 6.36 1ix5A10 GLN 93 HE22 -0.53 0.00 -0.07 -0.04 7.69 7.05 1ix5A10 LYS 94 H -0.08 0.20 0.14 -0.55 8.42 8.13 1ix5A10 LYS 94 HA -0.01 0.38 1.20 -0.75 4.32 5.14 1ix5A10 LYS 94 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 1ix5A10 LYS 94 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1ix5A10 LYS 94 HG2 -0.01 0.08 -0.19 -0.04 1.46 1.29 1ix5A10 LYS 94 HG3 -0.02 0.02 -0.16 -0.04 1.46 1.26 1ix5A10 LYS 94 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 1ix5A10 LYS 94 HD3 0.00 -0.07 -0.19 -0.04 1.68 1.38 1ix5A10 LYS 94 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.84 1ix5A10 LYS 94 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 1ix5A10 ILE 95 H 0.02 0.31 0.28 -0.55 8.25 8.31 1ix5A10 ILE 95 HA -0.03 0.24 0.95 -0.75 4.18 4.59 1ix5A10 ILE 95 HB -0.08 0.05 0.04 -0.04 1.89 1.87 1ix5A10 ILE 95 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 1ix5A10 ILE 95 HG13 0.07 -0.07 -0.25 -0.04 1.21 0.92 1ix5A10 ILE 95 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.60 1ix5A10 ILE 95 HD13 -0.14 0.00 -0.15 -0.04 0.88 0.56 1ix5A10 PRO 96 HA 0.02 0.19 0.62 -0.51 4.44 4.77 1ix5A10 PRO 96 HB2 0.01 -0.06 0.11 -0.04 2.28 2.29 1ix5A10 PRO 96 HB3 0.00 0.12 0.16 -0.04 2.02 2.27 1ix5A10 PRO 96 HG2 -0.02 -0.18 0.21 -0.04 2.03 2.01 1ix5A10 PRO 96 HG3 -0.01 0.13 0.13 -0.04 2.03 2.24 1ix5A10 PRO 96 HD2 -0.04 0.11 0.27 -0.04 3.68 3.98 1ix5A10 PRO 96 HD3 -0.02 0.24 0.24 -0.04 3.65 4.07 1ix5A10 ARG 97 H 0.04 0.62 0.21 -0.55 8.46 8.78 1ix5A10 ARG 97 HA 0.13 0.03 0.18 -0.75 4.34 3.92 1ix5A10 ARG 97 HB2 0.05 0.10 -0.35 -0.04 1.90 1.66 1ix5A10 ARG 97 HB3 0.05 0.02 -0.09 -0.04 1.80 1.74 1ix5A10 ARG 97 HG2 0.05 0.30 -0.21 -0.04 1.67 1.77 1ix5A10 ARG 97 HG3 0.09 -0.08 -0.05 -0.04 1.67 1.59 1ix5A10 ARG 97 HD2 0.06 -0.09 -0.40 -0.04 3.22 2.75 1ix5A10 ARG 97 HD3 0.05 0.06 -0.26 -0.04 3.22 3.02 1ix5A10 ASP 98 H 0.04 0.04 -0.68 -0.55 8.40 7.25 1ix5A10 ASP 98 HA 0.04 0.10 0.41 -0.75 4.63 4.43 1ix5A10 ASP 98 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 1ix5A10 ASP 98 HB3 0.01 -0.00 0.00 -0.04 2.70 2.67 1ix5A10 ALA 99 H 0.00 0.55 -0.05 -0.55 8.40 8.36 1ix5A10 ALA 99 HA -0.05 0.04 0.31 -0.75 4.34 3.88 1ix5A10 ALA 99 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 1ix5A10 PHE 100 H 0.14 0.23 -0.72 -0.55 8.34 7.43 1ix5A10 PHE 100 HA 0.11 0.15 0.81 -0.75 4.62 4.94 1ix5A10 PHE 100 HB2 0.07 0.04 -0.02 -0.04 3.15 3.21 1ix5A10 PHE 100 HB3 0.12 0.02 -0.07 -0.04 3.06 3.09 1ix5A10 PHE 100 HD2 0.23 -0.01 -0.04 -0.04 7.28 7.42 1ix5A10 PHE 100 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 1ix5A10 PHE 100 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 1ix5A10 LYS 101 H 0.14 0.36 0.14 -0.55 8.42 8.51 1ix5A10 LYS 101 HA 0.09 0.04 0.38 -0.75 4.32 4.07 1ix5A10 LYS 101 HB2 0.07 0.08 0.05 -0.04 1.87 2.03 1ix5A10 LYS 101 HB3 0.04 -0.01 0.05 -0.04 1.79 1.83 1ix5A10 LYS 101 HG2 0.05 0.02 0.11 -0.04 1.46 1.60 1ix5A10 LYS 101 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.43 1ix5A10 LYS 101 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1ix5A10 LYS 101 HD3 0.02 0.02 0.08 -0.04 1.68 1.76 1ix5A10 LYS 101 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1ix5A10 LYS 101 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1ix5A10 GLU 102 H 0.09 0.02 -1.33 -0.55 8.60 6.83 1ix5A10 GLU 102 HA 0.01 0.18 0.83 -0.75 4.29 4.55 1ix5A10 GLU 102 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1ix5A10 GLU 102 HB3 0.01 -0.04 -0.10 -0.04 1.99 1.82 1ix5A10 GLU 102 HG2 0.01 0.18 -0.16 -0.04 2.34 2.33 1ix5A10 GLU 102 HG3 0.02 0.04 -0.31 -0.04 2.34 2.04 1ix5A10 ALA 103 H 0.05 0.52 -0.14 -0.55 8.40 8.28 1ix5A10 ALA 103 HA -0.12 0.18 0.81 -0.75 4.34 4.45 1ix5A10 ALA 103 HB3 -0.13 -0.01 0.18 -0.04 1.41 1.41 1ix5A10 ASP 104 H -1.06 -0.10 0.20 -0.55 8.40 6.88 1ix5A10 ASP 104 HA -0.18 0.23 0.74 -0.75 4.63 4.66 1ix5A10 ASP 104 HB2 -0.17 -0.01 0.11 -0.04 2.71 2.60 1ix5A10 ASP 104 HB3 -0.20 0.09 -0.08 -0.04 2.70 2.47 1ix5A10 PHE 105 H -0.77 -0.16 0.12 -0.55 8.34 6.98 1ix5A10 PHE 105 HA -0.03 0.26 0.86 -0.75 4.62 4.96 1ix5A10 PHE 105 HB2 -0.10 -0.25 0.18 -0.04 3.15 2.94 1ix5A10 PHE 105 HB3 -0.04 0.09 0.03 -0.04 3.06 3.10 1ix5A10 PHE 105 HD2 -0.08 0.08 -0.14 -0.04 7.28 7.10 1ix5A10 PHE 105 HE2 0.28 0.06 -0.01 -0.04 7.38 7.66 1ix5A10 PHE 105 HZ 0.18 0.07 -0.00 -0.04 7.32 7.52 1ix5A10 GLU 106 H 0.11 0.17 0.07 -0.55 8.60 8.40 1ix5A10 GLU 106 HA -0.02 0.15 0.55 -0.75 4.29 4.22 1ix5A10 GLU 106 HB2 0.02 0.02 -0.39 -0.04 2.09 1.70 1ix5A10 GLU 106 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.84 1ix5A10 GLU 106 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 1ix5A10 GLU 106 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.26 1ix5A10 PRO 107 HA -0.34 -0.01 0.51 -0.51 4.44 4.09 1ix5A10 PRO 107 HB2 -0.10 0.03 -0.05 -0.04 2.28 2.12 1ix5A10 PRO 107 HB3 -0.77 0.01 0.06 -0.04 2.02 1.28 1ix5A10 PRO 107 HG2 -0.04 0.05 0.00 -0.04 2.03 2.01 1ix5A10 PRO 107 HG3 0.06 0.03 -0.03 -0.04 2.03 2.05 1ix5A10 PRO 107 HD2 -0.08 0.18 0.15 -0.04 3.68 3.89 1ix5A10 PRO 107 HD3 -0.52 0.12 0.05 -0.04 3.65 3.25 1ix5A10 GLU 108 H -0.12 0.08 0.27 -0.55 8.60 8.29 1ix5A10 GLU 108 HA -0.04 0.23 0.81 -0.75 4.29 4.54 1ix5A10 GLU 108 HB2 -0.06 -0.02 -0.03 -0.04 2.09 1.94 1ix5A10 GLU 108 HB3 -0.04 0.04 -0.10 -0.04 1.99 1.85 1ix5A10 GLU 108 HG2 -0.04 0.20 -0.17 -0.04 2.34 2.28 1ix5A10 GLU 108 HG3 -0.05 0.05 -0.18 -0.04 2.34 2.12 1ix5A10 GLU 109 H -0.02 0.18 0.04 -0.55 8.60 8.26 1ix5A10 GLU 109 HA -0.00 0.22 0.17 -0.75 4.29 3.92 1ix5A10 GLU 109 HB2 -0.00 -0.16 0.05 -0.04 2.09 1.93 1ix5A10 GLU 109 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 1ix5A10 GLU 109 HG2 -0.00 0.10 -0.01 -0.04 2.34 2.38 1ix5A10 GLU 109 HG3 0.00 0.19 0.06 -0.04 2.34 2.55 1ix5A10 GLY 110 H -0.02 0.37 0.59 -0.55 8.43 8.83 1ix5A10 GLY 110 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 1ix5A10 GLY 110 HA3 -0.02 0.06 0.51 -0.51 4.01 4.06 1ix5A10 MET 111 H -0.04 0.33 0.39 -0.55 8.47 8.60 1ix5A10 MET 111 HA -0.07 0.13 0.42 -0.75 4.52 4.24 1ix5A10 MET 111 HB2 -0.08 0.11 0.36 -0.04 2.15 2.50 1ix5A10 MET 111 HB3 -0.10 -0.04 0.12 -0.04 2.03 1.97 1ix5A10 MET 111 HG2 -0.12 0.04 0.17 -0.04 2.63 2.68 1ix5A10 MET 111 HG3 -0.24 -0.01 0.19 -0.04 2.56 2.46 1ix5A10 MET 111 HE3 -0.11 0.06 0.01 -0.04 2.10 2.02 1ix5A10 VAL 112 H -0.09 0.14 0.02 -0.55 8.24 7.75 1ix5A10 VAL 112 HA -0.02 0.03 0.39 -0.75 4.13 3.78 1ix5A10 VAL 112 HB -0.05 0.00 0.08 -0.04 2.12 2.11 1ix5A10 VAL 112 HG13 -0.05 -0.01 -0.00 -0.04 0.97 0.87 1ix5A10 VAL 112 HG23 -0.03 0.05 -0.24 -0.04 0.95 0.69 1ix5A10 ILE 113 H -0.02 0.16 0.02 -0.55 8.25 7.85 1ix5A10 ILE 113 HA -0.07 0.19 0.80 -0.75 4.18 4.34 1ix5A10 ILE 113 HB -0.18 0.05 0.04 -0.04 1.89 1.76 1ix5A10 ILE 113 HG12 0.14 -0.06 -0.29 -0.04 1.49 1.24 1ix5A10 ILE 113 HG13 0.03 0.22 -0.35 -0.04 1.21 1.07 1ix5A10 ILE 113 HG23 -0.00 -0.03 0.05 -0.04 0.93 0.91 1ix5A10 ILE 113 HD13 0.20 0.01 -0.08 -0.04 0.88 0.97 1ix5A10 LEU 114 H -0.04 0.19 0.11 -0.55 8.37 8.08 1ix5A10 LEU 114 HA -0.09 0.49 0.69 -0.75 4.35 4.68 1ix5A10 LEU 114 HB2 -0.06 0.04 -0.18 -0.04 1.64 1.39 1ix5A10 LEU 114 HB3 -0.11 -0.23 -0.58 -0.04 1.64 0.68 1ix5A10 LEU 114 HG -0.07 -0.13 -0.44 -0.04 1.64 0.96 1ix5A10 LEU 114 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.80 1ix5A10 LEU 114 HD23 -0.12 -0.03 -0.36 -0.04 0.89 0.34 1ix5A10 ALA 115 H -0.15 0.33 0.17 -0.55 8.40 8.20 1ix5A10 ALA 115 HA -0.01 0.23 0.78 -0.75 4.34 4.59 1ix5A10 ALA 115 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1ix5A10 GLU 116 H -0.08 -0.28 -0.05 -0.55 8.60 7.64 1ix5A10 GLU 116 HA -0.03 0.12 0.28 -0.75 4.29 3.91 1ix5A10 GLU 116 HB2 -0.05 0.03 -0.54 -0.04 2.09 1.49 1ix5A10 GLU 116 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.79 1ix5A10 GLU 116 HG2 -0.02 -0.03 0.18 -0.04 2.34 2.42 1ix5A10 GLU 116 HG3 -0.02 0.15 0.21 -0.04 2.34 2.65 1ix5A10 GLY 117 H -0.11 -0.25 0.12 -0.55 8.43 7.64 1ix5A10 GLY 117 HA2 -0.09 0.10 0.33 -0.51 4.01 3.84 1ix5A10 GLY 117 HA3 -0.09 0.15 0.43 -0.51 4.01 3.99 1ix5A10 ILE 118 H -0.18 0.02 0.13 -0.55 8.25 7.66 1ix5A10 ILE 118 HA -0.20 0.17 0.75 -0.75 4.18 4.15 1ix5A10 ILE 118 HB -0.52 -0.03 0.08 -0.04 1.89 1.38 1ix5A10 ILE 118 HG12 -0.10 0.02 -0.06 -0.04 1.49 1.31 1ix5A10 ILE 118 HG13 -0.16 -0.17 0.02 -0.04 1.21 0.86 1ix5A10 ILE 118 HG23 -0.11 0.02 -0.19 -0.04 0.93 0.62 1ix5A10 ILE 118 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.71 1ix5A10 PRO 119 HA -0.07 0.08 -0.28 -0.51 4.44 3.66 1ix5A10 PRO 119 HB2 -0.03 -0.08 -0.13 -0.04 2.28 2.00 1ix5A10 PRO 119 HB3 -0.07 0.06 -0.18 -0.04 2.02 1.79 1ix5A10 PRO 119 HG2 -0.04 0.21 0.00 -0.04 2.03 2.17 1ix5A10 PRO 119 HG3 -0.08 0.04 -0.04 -0.04 2.03 1.90 1ix5A10 PRO 119 HD2 -0.13 0.01 0.11 -0.04 3.68 3.63 1ix5A10 PRO 119 HD3 -0.15 0.25 0.15 -0.04 3.65 3.85 1ix5A10 ALA 120 H 0.03 0.03 -0.07 -0.55 8.40 7.84 1ix5A10 ALA 120 HA 0.23 0.26 0.43 -0.75 4.34 4.50 1ix5A10 ALA 120 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 1ix5A10 THR 121 H 0.06 0.56 -0.16 -0.55 8.28 8.19 1ix5A10 THR 121 HA 0.01 0.43 0.38 -0.75 4.39 4.46 1ix5A10 THR 121 HB 0.04 0.07 0.20 -0.04 4.32 4.59 1ix5A10 THR 121 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1ix5A10 ILE 122 H 0.01 0.19 0.20 -0.55 8.25 8.10 1ix5A10 ILE 122 HA 0.04 -0.01 0.31 -0.75 4.18 3.77 1ix5A10 ILE 122 HB -0.01 -0.11 0.40 -0.04 1.89 2.13 1ix5A10 ILE 122 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 1ix5A10 ILE 122 HG13 0.10 0.02 0.01 -0.04 1.21 1.30 1ix5A10 ILE 122 HG23 0.01 -0.04 -0.42 -0.04 0.93 0.44 1ix5A10 ILE 122 HD13 0.01 -0.01 0.07 -0.04 0.88 0.90 1ix5A10 THR 123 H 0.02 0.69 0.18 -0.55 8.28 8.62 1ix5A10 THR 123 HA 0.01 0.10 0.40 -0.75 4.39 4.14 1ix5A10 THR 123 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1ix5A10 THR 123 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 1ix5A10 GLU 124 H 0.02 0.04 -0.13 -0.55 8.60 7.99 1ix5A10 GLU 124 HA 0.01 0.25 0.92 -0.75 4.29 4.72 1ix5A10 GLU 124 HB2 0.01 0.13 -0.05 -0.04 2.09 2.14 1ix5A10 GLU 124 HB3 0.02 -0.23 0.13 -0.04 1.99 1.86 1ix5A10 GLU 124 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 1ix5A10 GLU 124 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1ix5A10 VAL 125 H 0.01 0.24 0.02 -0.55 8.24 7.95 1ix5A10 VAL 125 HA 0.02 0.21 0.76 -0.75 4.13 4.36 1ix5A10 VAL 125 HB -0.01 -0.10 -0.16 -0.04 2.12 1.82 1ix5A10 VAL 125 HG13 -0.00 0.00 0.13 -0.04 0.97 1.06 1ix5A10 VAL 125 HG23 -0.01 0.07 0.04 -0.04 0.95 1.01 1ix5A10 THR 126 H 0.02 0.34 -0.04 -0.55 8.28 8.05 1ix5A10 THR 126 HA 0.01 0.07 0.67 -0.75 4.39 4.39 1ix5A10 THR 126 HB 0.02 -0.34 0.23 -0.04 4.32 4.19 1ix5A10 THR 126 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1ix5A10 ASP 127 H 0.01 0.22 0.23 -0.55 8.40 8.32 1ix5A10 ASP 127 HA 0.02 0.11 0.28 -0.75 4.63 4.28 1ix5A10 ASP 127 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 1ix5A10 ASP 127 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1ix5A10 ASN 128 H 0.02 -0.24 -1.48 -0.55 8.53 6.28 1ix5A10 ASN 128 HA 0.02 0.18 0.92 -0.75 4.76 5.13 1ix5A10 ASN 128 HB2 0.02 0.00 -0.02 -0.04 2.88 2.84 1ix5A10 ASN 128 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 1ix5A10 ASN 128 HD21 0.01 0.05 -0.17 -0.04 7.03 6.88 1ix5A10 ASN 128 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1ix5A10 GLU 129 H 0.03 0.34 0.23 -0.55 8.60 8.65 1ix5A10 GLU 129 HA 0.05 0.02 0.61 -0.75 4.29 4.21 1ix5A10 GLU 129 HB2 0.02 -0.10 -0.24 -0.04 2.09 1.73 1ix5A10 GLU 129 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1ix5A10 GLU 129 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 1ix5A10 GLU 129 HG3 0.03 -0.17 0.57 -0.04 2.34 2.73 1ix5A10 VAL 130 H 0.05 0.48 0.30 -0.55 8.24 8.52 1ix5A10 VAL 130 HA 0.04 0.15 0.88 -0.75 4.13 4.45 1ix5A10 VAL 130 HB 0.08 -0.01 0.07 -0.04 2.12 2.22 1ix5A10 VAL 130 HG13 0.08 -0.00 -0.26 -0.04 0.97 0.75 1ix5A10 VAL 130 HG23 0.18 -0.02 0.01 -0.04 0.95 1.09 1ix5A10 THR 131 H 0.03 0.22 0.24 -0.55 8.28 8.21 1ix5A10 THR 131 HA 0.01 0.29 0.88 -0.75 4.39 4.82 1ix5A10 THR 131 HB 0.01 -0.15 0.17 -0.04 4.32 4.32 1ix5A10 THR 131 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 1ix5A10 LEU 132 H 0.04 0.20 -0.13 -0.55 8.37 7.93 1ix5A10 LEU 132 HA 0.06 0.04 -0.00 -0.75 4.35 3.70 1ix5A10 LEU 132 HB2 0.10 -0.05 -0.12 -0.04 1.64 1.53 1ix5A10 LEU 132 HB3 0.13 0.20 -0.07 -0.04 1.64 1.87 1ix5A10 LEU 132 HG 0.10 -0.17 -0.07 -0.04 1.64 1.46 1ix5A10 LEU 132 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1ix5A10 LEU 132 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.05 1ix5A10 ASP 133 H 0.08 0.13 -0.52 -0.55 8.40 7.54 1ix5A10 ASP 133 HA 0.05 0.15 1.01 -0.75 4.63 5.09 1ix5A10 ASP 133 HB2 0.04 0.12 0.00 -0.04 2.71 2.83 1ix5A10 ASP 133 HB3 0.06 -0.09 0.12 -0.04 2.70 2.74 1ix5A10 PHE 134 H 0.18 0.42 0.20 -0.55 8.34 8.58 1ix5A10 PHE 134 HA 0.01 0.27 0.45 -0.75 4.62 4.59 1ix5A10 PHE 134 HB2 0.02 0.11 0.27 -0.04 3.15 3.51 1ix5A10 PHE 134 HB3 0.03 0.02 0.11 -0.04 3.06 3.18 1ix5A10 PHE 134 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.20 1ix5A10 PHE 134 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.26 1ix5A10 PHE 134 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 1ix5A10 ASN 135 H 0.23 0.04 0.06 -0.55 8.53 8.32 1ix5A10 ASN 135 HA 0.13 -0.11 0.35 -0.75 4.76 4.38 1ix5A10 ASN 135 HB2 0.07 0.23 0.38 -0.04 2.88 3.52 1ix5A10 ASN 135 HB3 0.09 -0.15 0.16 -0.04 2.79 2.84 1ix5A10 ASN 135 HD21 0.06 -0.09 -0.08 -0.04 7.03 6.88 1ix5A10 ASN 135 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.67 1ix5A10 HIS 136 H 0.09 0.34 0.35 -0.55 8.41 8.64 1ix5A10 HIS 136 HA -0.03 0.18 0.47 -0.75 4.63 4.49 1ix5A10 HIS 136 HB2 0.08 0.30 0.07 -0.04 3.26 3.68 1ix5A10 HIS 136 HB3 0.09 -0.14 -0.07 -0.04 3.20 3.05 1ix5A10 HIS 136 HD2 0.06 0.10 0.05 -0.04 6.97 7.15 1ix5A10 HIS 136 HE1 -0.30 0.11 -0.09 -0.04 7.75 7.42 1ix5A10 GLU 137 H -1.78 0.22 0.18 -0.55 8.60 6.68 1ix5A10 GLU 137 HA -0.22 0.17 0.50 -0.75 4.29 3.99 1ix5A10 GLU 137 HB2 -0.31 0.08 0.15 -0.04 2.09 1.96 1ix5A10 GLU 137 HB3 -0.76 -0.01 0.16 -0.04 1.99 1.33 1ix5A10 GLU 137 HG2 -0.28 -0.02 -0.42 -0.04 2.34 1.58 1ix5A10 GLU 137 HG3 -0.28 -0.01 0.09 -0.04 2.34 2.09 1ix5A10 LEU 138 H 0.87 -0.17 -0.51 -0.55 8.37 8.01 1ix5A10 LEU 138 HA -0.27 0.23 0.77 -0.75 4.35 4.32 1ix5A10 LEU 138 HB2 -2.29 -0.01 -0.05 -0.04 1.64 -0.76 1ix5A10 LEU 138 HB3 -1.35 -0.03 0.05 -0.04 1.64 0.27 1ix5A10 LEU 138 HG -0.22 -0.09 -0.38 -0.04 1.64 0.90 1ix5A10 LEU 138 HD13 -0.39 0.00 -0.06 -0.04 0.93 0.44 1ix5A10 LEU 138 HD23 -0.37 0.06 -0.06 -0.04 0.89 0.49 1ix5A10 ALA 139 H 0.11 -0.15 -0.20 -0.55 8.40 7.62 1ix5A10 ALA 139 HA 0.16 0.09 0.35 -0.75 4.34 4.19 1ix5A10 ALA 139 HB3 0.13 -0.01 0.11 -0.04 1.41 1.61 1ix5A10 GLY 140 H 0.09 0.81 0.06 -0.55 8.43 8.84 1ix5A10 GLY 140 HA2 0.04 -0.12 -0.11 -0.51 4.01 3.31 1ix5A10 GLY 140 HA3 0.03 -0.28 0.46 -0.51 4.01 3.71 1ix5A10 LYS 141 H 0.01 0.34 -0.41 -0.55 8.42 7.80 1ix5A10 LYS 141 HA -0.01 0.08 0.72 -0.75 4.32 4.36 1ix5A10 LYS 141 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1ix5A10 LYS 141 HB3 -0.04 0.30 -0.45 -0.04 1.79 1.56 1ix5A10 LYS 141 HG2 -0.12 0.27 -0.22 -0.04 1.46 1.36 1ix5A10 LYS 141 HG3 -0.13 0.02 -0.08 -0.04 1.46 1.24 1ix5A10 LYS 141 HD2 -0.06 -0.23 -1.24 -0.04 1.69 0.11 1ix5A10 LYS 141 HD3 -0.05 -0.01 -0.23 -0.04 1.68 1.34 1ix5A10 LYS 141 HE2 -0.21 -0.03 0.00 -0.04 2.99 2.71 1ix5A10 LYS 141 HE3 -0.11 -0.12 -0.10 -0.04 2.99 2.63 1ix5A10 ASP 142 H 0.00 0.22 0.14 -0.55 8.40 8.21 1ix5A10 ASP 142 HA 0.05 0.22 1.03 -0.75 4.63 5.17 1ix5A10 ASP 142 HB2 0.04 0.02 -0.06 -0.04 2.71 2.66 1ix5A10 ASP 142 HB3 0.06 0.08 -0.55 -0.04 2.70 2.25 1ix5A10 LEU 143 H 0.11 0.29 0.25 -0.55 8.37 8.47 1ix5A10 LEU 143 HA -0.02 0.07 0.93 -0.75 4.35 4.57 1ix5A10 LEU 143 HB2 -0.14 0.32 0.21 -0.04 1.64 1.98 1ix5A10 LEU 143 HB3 -0.15 -0.01 0.06 -0.04 1.64 1.50 1ix5A10 LEU 143 HG 0.19 -0.01 0.10 -0.04 1.64 1.87 1ix5A10 LEU 143 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1ix5A10 LEU 143 HD23 0.11 0.01 0.12 -0.04 0.89 1.10 1ix5A10 VAL 144 H -0.01 0.19 -0.02 -0.55 8.24 7.85 1ix5A10 VAL 144 HA 0.12 0.05 0.36 -0.75 4.13 3.91 1ix5A10 VAL 144 HB -0.01 -0.12 0.03 -0.04 2.12 1.98 1ix5A10 VAL 144 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1ix5A10 VAL 144 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 1ix5A10 PHE 145 H 0.20 0.27 0.11 -0.55 8.34 8.37 1ix5A10 PHE 145 HA 0.24 0.01 0.55 -0.75 4.62 4.67 1ix5A10 PHE 145 HB2 0.10 0.14 0.13 -0.04 3.15 3.48 1ix5A10 PHE 145 HB3 0.16 -0.06 0.12 -0.04 3.06 3.24 1ix5A10 PHE 145 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1ix5A10 PHE 145 HE2 -0.28 -0.02 0.03 -0.04 7.38 7.07 1ix5A10 PHE 145 HZ 0.05 0.00 0.03 -0.04 7.32 7.36 1ix5A10 THR 146 H 0.12 0.28 -0.21 -0.55 8.28 7.93 1ix5A10 THR 146 HA 0.12 0.19 0.80 -0.75 4.39 4.75 1ix5A10 THR 146 HB -0.00 -0.05 0.27 -0.04 4.32 4.50 1ix5A10 THR 146 HG23 0.03 0.05 0.02 -0.04 1.22 1.27 1ix5A10 ILE 147 H 0.23 0.50 -0.11 -0.55 8.25 8.32 1ix5A10 ILE 147 HA 0.29 -0.06 0.29 -0.75 4.18 3.95 1ix5A10 ILE 147 HB 0.12 0.05 -0.10 -0.04 1.89 1.92 1ix5A10 ILE 147 HG12 0.51 -0.13 -0.08 -0.04 1.49 1.75 1ix5A10 ILE 147 HG13 0.28 0.29 0.04 -0.04 1.21 1.78 1ix5A10 ILE 147 HG23 0.33 -0.05 -0.12 -0.04 0.93 1.04 1ix5A10 ILE 147 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.83 1ix5A10 LYS 148 H 0.16 -0.02 -0.20 -0.55 8.42 7.81 1ix5A10 LYS 148 HA 0.07 0.21 0.58 -0.75 4.32 4.42 1ix5A10 LYS 148 HB2 0.06 0.19 -0.12 -0.04 1.87 1.96 1ix5A10 LYS 148 HB3 0.07 -0.09 0.11 -0.04 1.79 1.84 1ix5A10 LYS 148 HG2 0.05 0.34 0.01 -0.04 1.46 1.82 1ix5A10 LYS 148 HG3 0.04 -0.07 0.02 -0.04 1.46 1.40 1ix5A10 LYS 148 HD2 0.04 -0.11 -0.01 -0.04 1.69 1.56 1ix5A10 LYS 148 HD3 0.06 -0.09 -0.24 -0.04 1.68 1.36 1ix5A10 LYS 148 HE2 0.03 -0.11 0.02 -0.04 2.99 2.89 1ix5A10 LYS 148 HE3 0.04 0.23 0.02 -0.04 2.99 3.23 1ix5A10 ILE 149 H 0.07 0.33 0.03 -0.55 8.25 8.14 1ix5A10 ILE 149 HA 0.14 -0.05 0.39 -0.75 4.18 3.90 1ix5A10 ILE 149 HB 0.05 -0.57 0.30 -0.04 1.89 1.63 1ix5A10 ILE 149 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 1ix5A10 ILE 149 HG13 0.05 0.45 -0.12 -0.04 1.21 1.54 1ix5A10 ILE 149 HG23 0.08 0.02 -0.10 -0.04 0.93 0.88 1ix5A10 ILE 149 HD13 0.12 -0.06 -0.09 -0.04 0.88 0.81 1ix5A10 ILE 150 H 0.09 0.11 0.29 -0.55 8.25 8.19 1ix5A10 ILE 150 HA 0.05 0.19 0.92 -0.75 4.18 4.58 1ix5A10 ILE 150 HB 0.07 0.15 0.18 -0.04 1.89 2.24 1ix5A10 ILE 150 HG12 0.06 0.07 -0.13 -0.04 1.49 1.45 1ix5A10 ILE 150 HG13 0.09 -0.05 -0.10 -0.04 1.21 1.10 1ix5A10 ILE 150 HG23 0.04 -0.01 0.01 -0.04 0.93 0.93 1ix5A10 ILE 150 HD13 0.07 -0.08 -0.19 -0.04 0.88 0.65 1ix5A10 GLU 151 H 0.07 0.21 0.32 -0.55 8.60 8.64 1ix5A10 GLU 151 HA 0.03 0.20 0.63 -0.75 4.29 4.38 1ix5A10 GLU 151 HB2 0.04 -0.01 -0.12 -0.04 2.09 1.96 1ix5A10 GLU 151 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 1ix5A10 GLU 151 HG2 0.02 -0.01 0.18 -0.04 2.34 2.49 1ix5A10 GLU 151 HG3 0.02 0.25 0.12 -0.04 2.34 2.69 1ix5A10 VAL 152 H 0.01 0.32 0.22 -0.55 8.24 8.24 1ix5A10 VAL 152 HA -0.02 0.02 0.95 -0.75 4.13 4.33 1ix5A10 VAL 152 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 1ix5A10 VAL 152 HG13 -0.03 0.03 0.07 -0.04 0.97 0.99 1ix5A10 VAL 152 HG23 -0.01 -0.04 -0.32 -0.04 0.95 0.54 1ix5A10 VAL 153 H -0.04 0.37 -0.34 -0.55 8.24 7.68 1ix5A10 VAL 153 HA -0.01 0.26 0.85 -0.75 4.13 4.48 1ix5A10 VAL 153 HB -0.02 -0.07 -0.04 -0.04 2.12 1.95 1ix5A10 VAL 153 HG13 -0.00 0.02 0.06 -0.04 0.97 1.01 1ix5A10 VAL 153 HG23 0.01 0.01 -0.25 -0.04 0.95 0.67 1ix5A10 GLU 154 H -0.02 0.06 0.03 -0.55 8.60 8.13 1ix5A10 GLU 154 HA -0.02 0.07 0.22 -0.75 4.29 3.81 1ix5A10 GLU 154 HB2 -0.06 -0.47 -0.04 -0.04 2.09 1.48 1ix5A10 GLU 154 HB3 -0.04 0.36 0.34 -0.04 1.99 2.61 1ix5A10 GLU 154 HG2 -0.02 0.01 0.13 -0.04 2.34 2.41 1ix5A10 GLU 154 HG3 -0.04 0.09 0.15 -0.04 2.34 2.50