============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 16 1.000 -7.101 -49.664 33.235 -99.200 -91.000 PHE 26 1.000 0.615 -51.534 36.800 -99.200 -91.000 PHE 36 1.000 -2.067 -48.055 18.168 -99.200 -91.000 PHE 61 1.000 -9.791 -45.526 35.729 -99.200 -91.000 PHE 64 1.000 -6.406 -44.131 30.326 -99.200 -91.000 PHE 68 1.000 -7.019 -39.930 28.565 -99.200 -91.000 PHE 85 1.000 -21.169 -24.530 18.062 -99.200 -91.000 PHE 88 1.000 -24.185 -16.921 19.532 -99.200 -91.000 PHE 95 1.000 -27.165 -27.181 12.268 -99.200 -91.000 TYR 100 0.840 -24.218 -14.037 13.986 -99.200 -91.000 PHE 112 1.000 -11.634 -19.303 17.850 -99.200 -91.000 TRP 121 1.040 -12.651 -20.430 8.340 -99.200 -91.000 TRP6 121 1.020 -14.990 -20.302 8.059 -99.200 -91.000 PHE 131 1.000 -19.681 -24.098 11.611 -99.200 -91.000 TYR 133 0.840 -26.475 -25.972 16.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5hB1 ARG 7 HA -0.01 0.05 0.14 -0.75 4.34 3.76 3i5hB1 ARG 7 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 3i5hB1 ARG 7 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 3i5hB1 ARG 7 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3i5hB1 ARG 7 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 3i5hB1 ARG 7 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3i5hB1 ARG 7 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3i5hB1 VAL 8 H -0.01 0.16 0.06 -0.55 8.24 7.91 3i5hB1 VAL 8 HA -0.01 0.05 0.31 -0.75 4.13 3.73 3i5hB1 VAL 8 HB -0.00 0.02 0.09 -0.04 2.12 2.19 3i5hB1 VAL 8 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 3i5hB1 VAL 8 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 3i5hB1 LYS 9 H -0.00 0.05 -1.78 -0.55 8.42 6.14 3i5hB1 LYS 9 HA 0.00 -0.08 0.16 -0.75 4.32 3.65 3i5hB1 LYS 9 HB2 -0.00 0.08 -0.08 -0.04 1.87 1.83 3i5hB1 LYS 9 HB3 0.00 0.10 -0.11 -0.04 1.79 1.74 3i5hB1 LYS 9 HG2 0.00 0.07 -0.04 -0.04 1.46 1.45 3i5hB1 LYS 9 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 3i5hB1 LYS 9 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 3i5hB1 LYS 9 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3i5hB1 LYS 9 HE2 0.01 -0.06 0.08 -0.04 2.99 2.98 3i5hB1 LYS 9 HE3 0.01 0.04 0.14 -0.04 2.99 3.13 3i5hB1 LEU 10 H 0.00 0.01 -1.40 -0.55 8.37 6.43 3i5hB1 LEU 10 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 3i5hB1 LEU 10 HB2 -0.00 0.05 0.04 -0.04 1.64 1.68 3i5hB1 LEU 10 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.74 3i5hB1 LEU 10 HG 0.02 -0.06 -0.08 -0.04 1.64 1.48 3i5hB1 LEU 10 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 3i5hB1 LEU 10 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 3i5hB1 SER 11 H 0.02 0.39 0.38 -0.55 8.46 8.70 3i5hB1 SER 11 HA 0.02 0.16 0.43 -0.75 4.49 4.34 3i5hB1 SER 11 HB2 0.02 -0.27 0.22 -0.04 3.95 3.88 3i5hB1 SER 11 HB3 0.02 0.15 0.17 -0.04 3.93 4.22 3i5hB1 GLN 12 H 0.02 0.21 0.20 -0.55 8.47 8.36 3i5hB1 GLN 12 HA 0.05 0.14 0.53 -0.75 4.36 4.33 3i5hB1 GLN 12 HB2 0.03 0.09 0.13 -0.04 2.15 2.36 3i5hB1 GLN 12 HB3 0.02 -0.00 0.15 -0.04 2.02 2.15 3i5hB1 GLN 12 HG2 0.03 0.00 -0.25 -0.04 2.40 2.14 3i5hB1 GLN 12 HG3 0.03 -0.03 0.07 -0.04 2.39 2.43 3i5hB1 GLN 12 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 3i5hB1 GLN 12 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.64 3i5hB1 ARG 13 H 0.03 0.11 -0.05 -0.55 8.46 7.99 3i5hB1 ARG 13 HA 0.03 0.09 0.42 -0.75 4.34 4.14 3i5hB1 ARG 13 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 3i5hB1 ARG 13 HB3 0.03 0.09 0.05 -0.04 1.80 1.92 3i5hB1 ARG 13 HG2 0.02 0.03 0.07 -0.04 1.67 1.74 3i5hB1 ARG 13 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 3i5hB1 ARG 13 HD2 0.03 -0.14 -0.12 -0.04 3.22 2.94 3i5hB1 ARG 13 HD3 0.02 -0.03 0.09 -0.04 3.22 3.25 3i5hB1 GLN 14 H 0.05 0.05 -0.79 -0.55 8.47 7.23 3i5hB1 GLN 14 HA 0.07 0.19 0.63 -0.75 4.36 4.49 3i5hB1 GLN 14 HB2 0.05 0.03 0.08 -0.04 2.15 2.26 3i5hB1 GLN 14 HB3 0.07 0.08 -0.06 -0.04 2.02 2.06 3i5hB1 GLN 14 HG2 0.05 0.08 -0.03 -0.04 2.40 2.45 3i5hB1 GLN 14 HG3 0.04 -0.15 -0.08 -0.04 2.39 2.16 3i5hB1 GLN 14 HE21 0.01 0.23 0.02 -0.04 6.97 7.19 3i5hB1 GLN 14 HE22 0.02 -0.15 0.01 -0.04 7.69 7.52 3i5hB1 MET 15 H 0.07 0.60 0.08 -0.55 8.47 8.67 3i5hB1 MET 15 HA 0.14 0.13 0.43 -0.75 4.52 4.47 3i5hB1 MET 15 HB2 0.10 -0.06 0.10 -0.04 2.15 2.25 3i5hB1 MET 15 HB3 0.18 -0.05 0.03 -0.04 2.03 2.14 3i5hB1 MET 15 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 3i5hB1 MET 15 HG3 0.04 0.15 -0.12 -0.04 2.56 2.60 3i5hB1 MET 15 HE3 -0.00 -0.03 -0.00 -0.04 2.10 2.02 3i5hB1 GLN 16 H 0.09 0.58 -0.14 -0.55 8.47 8.45 3i5hB1 GLN 16 HA 0.06 0.07 0.64 -0.75 4.36 4.38 3i5hB1 GLN 16 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 3i5hB1 GLN 16 HB3 0.04 0.07 0.09 -0.04 2.02 2.19 3i5hB1 GLN 16 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 3i5hB1 GLN 16 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.28 3i5hB1 GLN 16 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 3i5hB1 GLN 16 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3i5hB1 GLU 17 H 0.08 0.26 -0.30 -0.55 8.60 8.09 3i5hB1 GLU 17 HA 0.07 -0.01 0.32 -0.75 4.29 3.91 3i5hB1 GLU 17 HB2 0.07 0.54 0.35 -0.04 2.09 3.02 3i5hB1 GLU 17 HB3 0.10 0.06 -0.01 -0.04 1.99 2.10 3i5hB1 GLU 17 HG2 0.05 -0.08 0.11 -0.04 2.34 2.39 3i5hB1 GLU 17 HG3 0.05 -0.00 0.12 -0.04 2.34 2.46 3i5hB1 LEU 18 H 0.18 -0.01 -1.37 -0.55 8.37 6.62 3i5hB1 LEU 18 HA 0.27 0.17 0.82 -0.75 4.35 4.85 3i5hB1 LEU 18 HB2 0.29 0.07 0.04 -0.04 1.64 1.99 3i5hB1 LEU 18 HB3 0.41 -0.08 0.05 -0.04 1.64 1.97 3i5hB1 LEU 18 HG 0.20 0.33 -0.04 -0.04 1.64 2.09 3i5hB1 LEU 18 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.92 3i5hB1 LEU 18 HD23 0.39 0.01 -0.06 -0.04 0.89 1.19 3i5hB1 LYS 19 H 0.14 0.39 -0.06 -0.55 8.42 8.33 3i5hB1 LYS 19 HA -0.25 0.04 0.61 -0.75 4.32 3.97 3i5hB1 LYS 19 HB2 -0.27 0.07 0.23 -0.04 1.87 1.86 3i5hB1 LYS 19 HB3 -0.06 0.06 0.34 -0.04 1.79 2.08 3i5hB1 LYS 19 HG2 -0.20 -0.02 0.02 -0.04 1.46 1.22 3i5hB1 LYS 19 HG3 -0.14 -0.01 -0.21 -0.04 1.46 1.07 3i5hB1 LYS 19 HD2 -0.41 -0.04 0.09 -0.04 1.69 1.29 3i5hB1 LYS 19 HD3 -1.01 0.00 0.03 -0.04 1.68 0.67 3i5hB1 LYS 19 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.74 3i5hB1 LYS 19 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.78 3i5hB1 GLU 20 H 0.02 0.44 0.04 -0.55 8.60 8.55 3i5hB1 GLU 20 HA -0.04 0.00 0.36 -0.75 4.29 3.86 3i5hB1 GLU 20 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 3i5hB1 GLU 20 HB3 -0.01 0.04 0.06 -0.04 1.99 2.03 3i5hB1 GLU 20 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.28 3i5hB1 GLU 20 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 3i5hB1 ALA 21 H 0.08 0.09 -1.14 -0.55 8.40 6.87 3i5hB1 ALA 21 HA 0.01 0.14 0.66 -0.75 4.34 4.40 3i5hB1 ALA 21 HB3 0.15 0.08 0.05 -0.04 1.41 1.64 3i5hB1 PHE 22 H 0.06 0.46 0.06 -0.55 8.34 8.36 3i5hB1 PHE 22 HA -0.43 0.07 0.48 -0.75 4.62 3.98 3i5hB1 PHE 22 HB2 -1.24 -0.01 0.15 -0.04 3.15 2.01 3i5hB1 PHE 22 HB3 -0.41 0.20 0.26 -0.04 3.06 3.07 3i5hB1 PHE 22 HD2 -0.30 0.08 0.07 -0.04 7.28 7.10 3i5hB1 PHE 22 HE2 -0.20 -0.03 -0.10 -0.04 7.38 7.00 3i5hB1 PHE 22 HZ -0.16 -0.04 -0.11 -0.04 7.32 6.96 3i5hB1 THR 23 H -0.12 0.44 -0.25 -0.55 8.28 7.80 3i5hB1 THR 23 HA -0.80 -0.03 0.39 -0.75 4.39 3.20 3i5hB1 THR 23 HB -0.14 0.01 0.05 -0.04 4.32 4.19 3i5hB1 THR 23 HG23 -0.16 -0.01 -0.16 -0.04 1.22 0.85 3i5hB1 MET 24 H -0.17 0.27 -0.19 -0.55 8.47 7.84 3i5hB1 MET 24 HA -0.14 -0.01 0.27 -0.75 4.52 3.89 3i5hB1 MET 24 HB2 -0.09 -0.00 0.11 -0.04 2.15 2.13 3i5hB1 MET 24 HB3 -0.10 0.10 0.08 -0.04 2.03 2.07 3i5hB1 MET 24 HG2 -0.09 0.05 -0.22 -0.04 2.63 2.32 3i5hB1 MET 24 HG3 -0.08 -0.05 0.01 -0.04 2.56 2.40 3i5hB1 MET 24 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 3i5hB1 ILE 25 H -0.21 0.24 -0.36 -0.55 8.25 7.37 3i5hB1 ILE 25 HA -0.14 0.05 0.38 -0.75 4.18 3.72 3i5hB1 ILE 25 HB -0.26 0.10 0.09 -0.04 1.89 1.78 3i5hB1 ILE 25 HG12 -0.12 0.00 0.04 -0.04 1.49 1.36 3i5hB1 ILE 25 HG13 -0.13 0.18 0.08 -0.04 1.21 1.30 3i5hB1 ILE 25 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.55 3i5hB1 ILE 25 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.70 3i5hB1 ASP 26 H -0.44 0.39 -0.31 -0.55 8.40 7.50 3i5hB1 ASP 26 HA -0.21 -0.14 0.25 -0.75 4.63 3.77 3i5hB1 ASP 26 HB2 -0.80 0.21 0.28 -0.04 2.71 2.35 3i5hB1 ASP 26 HB3 -0.33 0.15 0.26 -0.04 2.70 2.74 3i5hB1 GLN 27 H -0.15 0.11 0.18 -0.55 8.47 8.06 3i5hB1 GLN 27 HA -0.06 -0.03 0.34 -0.75 4.36 3.85 3i5hB1 GLN 27 HB2 -0.08 0.04 -0.16 -0.04 2.15 1.92 3i5hB1 GLN 27 HB3 -0.06 0.40 0.34 -0.04 2.02 2.65 3i5hB1 GLN 27 HG2 -0.03 -0.06 0.14 -0.04 2.40 2.41 3i5hB1 GLN 27 HG3 -0.04 -0.08 0.13 -0.04 2.39 2.36 3i5hB1 GLN 27 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 3i5hB1 GLN 27 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.60 3i5hB1 ASP 28 H -0.05 -0.14 -0.56 -0.55 8.40 7.10 3i5hB1 ASP 28 HA 0.03 0.09 0.54 -0.75 4.63 4.54 3i5hB1 ASP 28 HB2 0.04 0.08 0.13 -0.04 2.71 2.91 3i5hB1 ASP 28 HB3 0.10 -0.46 0.07 -0.04 2.70 2.37 3i5hB1 ARG 29 H 0.05 0.13 0.09 -0.55 8.46 8.18 3i5hB1 ARG 29 HA 0.05 0.02 0.28 -0.75 4.34 3.93 3i5hB1 ARG 29 HB2 0.08 0.00 0.08 -0.04 1.90 2.02 3i5hB1 ARG 29 HB3 0.06 0.04 0.07 -0.04 1.80 1.93 3i5hB1 ARG 29 HG2 0.02 0.04 0.09 -0.04 1.67 1.78 3i5hB1 ARG 29 HG3 0.03 -0.05 0.12 -0.04 1.67 1.73 3i5hB1 ARG 29 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 3i5hB1 ARG 29 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3i5hB1 ASP 30 H 0.04 0.01 0.02 -0.55 8.40 7.93 3i5hB1 ASP 30 HA 0.02 -0.07 0.37 -0.75 4.63 4.19 3i5hB1 ASP 30 HB2 0.12 0.16 -0.06 -0.04 2.71 2.89 3i5hB1 ASP 30 HB3 0.04 -0.01 0.20 -0.04 2.70 2.89 3i5hB1 GLY 31 H -0.01 0.10 0.08 -0.55 8.43 8.05 3i5hB1 GLY 31 HA2 -0.08 -0.10 0.38 -0.51 4.01 3.70 3i5hB1 GLY 31 HA3 -0.06 0.03 0.39 -0.51 4.01 3.86 3i5hB1 PHE 32 H 0.07 0.02 -0.05 -0.55 8.34 7.82 3i5hB1 PHE 32 HA 0.15 0.25 0.47 -0.75 4.62 4.73 3i5hB1 PHE 32 HB2 0.03 -0.09 -0.26 -0.04 3.15 2.79 3i5hB1 PHE 32 HB3 0.05 -0.09 -0.18 -0.04 3.06 2.80 3i5hB1 PHE 32 HD2 0.05 -0.01 -0.42 -0.04 7.28 6.85 3i5hB1 PHE 32 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.28 3i5hB1 PHE 32 HZ 0.03 -0.05 -0.00 -0.04 7.32 7.25 3i5hB1 ILE 33 H 0.24 0.57 0.20 -0.55 8.25 8.70 3i5hB1 ILE 33 HA 0.03 0.06 0.38 -0.75 4.18 3.89 3i5hB1 ILE 33 HB 0.17 -0.01 0.23 -0.04 1.89 2.23 3i5hB1 ILE 33 HG12 -0.08 0.02 0.03 -0.04 1.49 1.42 3i5hB1 ILE 33 HG13 0.22 0.08 0.13 -0.04 1.21 1.60 3i5hB1 ILE 33 HG23 0.08 0.00 -0.10 -0.04 0.93 0.87 3i5hB1 ILE 33 HD13 -0.15 -0.01 0.03 -0.04 0.88 0.71 3i5hB1 GLY 34 H 0.07 0.32 0.49 -0.55 8.43 8.76 3i5hB1 GLY 34 HA2 0.07 0.14 0.76 -0.51 4.01 4.47 3i5hB1 GLY 34 HA3 0.06 0.01 0.33 -0.51 4.01 3.90 3i5hB1 MET 35 H 0.04 0.19 0.16 -0.55 8.47 8.32 3i5hB1 MET 35 HA 0.06 0.13 0.36 -0.75 4.52 4.32 3i5hB1 MET 35 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 3i5hB1 MET 35 HB3 0.04 0.04 0.00 -0.04 2.03 2.07 3i5hB1 MET 35 HG2 0.04 0.09 0.12 -0.04 2.63 2.84 3i5hB1 MET 35 HG3 0.03 -0.01 0.12 -0.04 2.56 2.65 3i5hB1 MET 35 HE3 0.04 0.01 -0.04 -0.04 2.10 2.07 3i5hB1 GLU 36 H 0.03 0.03 -0.28 -0.55 8.60 7.83 3i5hB1 GLU 36 HA 0.03 0.04 0.49 -0.75 4.29 4.09 3i5hB1 GLU 36 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3i5hB1 GLU 36 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 3i5hB1 GLU 36 HG2 0.02 -0.01 0.01 -0.04 2.34 2.31 3i5hB1 GLU 36 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3i5hB1 ASP 37 H 0.01 0.10 0.09 -0.55 8.40 8.06 3i5hB1 ASP 37 HA -0.03 0.18 0.49 -0.75 4.63 4.51 3i5hB1 ASP 37 HB2 0.01 -0.03 0.18 -0.04 2.71 2.82 3i5hB1 ASP 37 HB3 -0.06 0.05 -0.05 -0.04 2.70 2.60 3i5hB1 LEU 38 H 0.02 0.23 -0.67 -0.55 8.37 7.41 3i5hB1 LEU 38 HA -0.09 0.08 0.48 -0.75 4.35 4.07 3i5hB1 LEU 38 HB2 0.07 0.11 0.12 -0.04 1.64 1.91 3i5hB1 LEU 38 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.69 3i5hB1 LEU 38 HG 0.05 -0.05 -0.27 -0.04 1.64 1.33 3i5hB1 LEU 38 HD13 0.12 0.01 -0.03 -0.04 0.93 0.98 3i5hB1 LEU 38 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 3i5hB1 LYS 39 H 0.09 0.54 0.19 -0.55 8.42 8.68 3i5hB1 LYS 39 HA 0.28 0.01 0.31 -0.75 4.32 4.16 3i5hB1 LYS 39 HB2 0.09 -0.02 -0.00 -0.04 1.87 1.89 3i5hB1 LYS 39 HB3 0.10 -0.05 0.09 -0.04 1.79 1.90 3i5hB1 LYS 39 HG2 0.05 0.28 0.15 -0.04 1.46 1.90 3i5hB1 LYS 39 HG3 0.05 0.05 0.06 -0.04 1.46 1.57 3i5hB1 LYS 39 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 3i5hB1 LYS 39 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 3i5hB1 LYS 39 HE2 0.03 -0.10 -0.15 -0.04 2.99 2.73 3i5hB1 LYS 39 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3i5hB1 ASP 40 H 0.03 0.80 -0.29 -0.55 8.40 8.39 3i5hB1 ASP 40 HA 0.03 -0.06 0.34 -0.75 4.63 4.19 3i5hB1 ASP 40 HB2 -0.02 0.20 0.11 -0.04 2.71 2.95 3i5hB1 ASP 40 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 3i5hB1 MET 41 H -0.06 0.47 -0.09 -0.55 8.47 8.25 3i5hB1 MET 41 HA -0.08 -0.08 0.37 -0.75 4.52 3.98 3i5hB1 MET 41 HB2 -0.16 0.29 0.34 -0.04 2.15 2.58 3i5hB1 MET 41 HB3 -0.37 0.08 0.22 -0.04 2.03 1.92 3i5hB1 MET 41 HG2 -0.21 -0.03 0.02 -0.04 2.63 2.36 3i5hB1 MET 41 HG3 -0.28 -0.04 -0.13 -0.04 2.56 2.07 3i5hB1 MET 41 HE3 -0.11 0.03 -0.14 -0.04 2.10 1.84 3i5hB1 PHE 42 H -0.05 0.44 -0.25 -0.55 8.34 7.92 3i5hB1 PHE 42 HA 0.01 -0.03 0.29 -0.75 4.62 4.15 3i5hB1 PHE 42 HB2 0.01 0.06 0.01 -0.04 3.15 3.20 3i5hB1 PHE 42 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 3i5hB1 PHE 42 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.20 3i5hB1 PHE 42 HE2 0.03 -0.07 -0.03 -0.04 7.38 7.28 3i5hB1 PHE 42 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 3i5hB1 SER 43 H 0.05 0.50 -0.88 -0.55 8.46 7.59 3i5hB1 SER 43 HA 0.07 0.07 0.76 -0.75 4.49 4.63 3i5hB1 SER 43 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 3i5hB1 SER 43 HB3 0.02 0.00 0.18 -0.04 3.93 4.09 3i5hB1 SER 44 H 0.01 0.33 0.21 -0.55 8.46 8.46 3i5hB1 SER 44 HA 0.02 0.07 0.57 -0.75 4.49 4.40 3i5hB1 SER 44 HB2 -0.01 0.08 0.13 -0.04 3.95 4.10 3i5hB1 SER 44 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.02 3i5hB1 LEU 45 H 0.06 0.11 -0.69 -0.55 8.37 7.30 3i5hB1 LEU 45 HA 0.04 0.11 0.50 -0.75 4.35 4.24 3i5hB1 LEU 45 HB2 0.07 0.08 -0.04 -0.04 1.64 1.71 3i5hB1 LEU 45 HB3 0.25 0.06 -0.10 -0.04 1.64 1.81 3i5hB1 LEU 45 HG -0.17 -0.02 -0.12 -0.04 1.64 1.28 3i5hB1 LEU 45 HD13 0.16 0.01 -0.01 -0.04 0.93 1.04 3i5hB1 LEU 45 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 3i5hB1 GLY 46 H 0.06 0.28 -0.39 -0.55 8.43 7.84 3i5hB1 GLY 46 HA2 0.04 0.00 0.26 -0.51 4.01 3.80 3i5hB1 GLY 46 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 3i5hB1 ARG 47 H 0.11 0.23 -0.32 -0.55 8.46 7.93 3i5hB1 ARG 47 HA 0.02 -0.06 0.49 -0.75 4.34 4.03 3i5hB1 ARG 47 HB2 0.11 0.02 -0.11 -0.04 1.90 1.88 3i5hB1 ARG 47 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.71 3i5hB1 ARG 47 HG2 0.03 -0.03 0.22 -0.04 1.67 1.85 3i5hB1 ARG 47 HG3 0.05 0.15 -0.22 -0.04 1.67 1.61 3i5hB1 ARG 47 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 3i5hB1 ARG 47 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 3i5hB1 VAL 48 H -0.02 0.03 0.08 -0.55 8.24 7.77 3i5hB1 VAL 48 HA -0.05 0.05 0.31 -0.75 4.13 3.69 3i5hB1 VAL 48 HB -0.08 0.09 0.13 -0.04 2.12 2.22 3i5hB1 VAL 48 HG13 -0.03 -0.01 0.09 -0.04 0.97 0.98 3i5hB1 VAL 48 HG23 -0.10 -0.02 -0.15 -0.04 0.95 0.64 3i5hB1 PRO 49 HA -0.40 0.16 0.63 -0.51 4.44 4.32 3i5hB1 PRO 49 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.18 3i5hB1 PRO 49 HB3 -0.12 0.15 -0.06 -0.04 2.02 1.95 3i5hB1 PRO 49 HG2 -0.01 -0.05 -0.01 -0.04 2.03 1.92 3i5hB1 PRO 49 HG3 0.03 0.13 -0.07 -0.04 2.03 2.08 3i5hB1 PRO 49 HD2 -0.05 0.04 0.26 -0.04 3.68 3.89 3i5hB1 PRO 49 HD3 -0.04 0.12 0.13 -0.04 3.65 3.82 3i5hB1 PRO 50 HA -0.03 0.12 0.70 -0.51 4.44 4.72 3i5hB1 PRO 50 HB2 -0.03 -0.19 -0.03 -0.04 2.28 1.99 3i5hB1 PRO 50 HB3 -0.04 0.12 0.02 -0.04 2.02 2.08 3i5hB1 PRO 50 HG2 -0.06 -0.00 -0.02 -0.04 2.03 1.91 3i5hB1 PRO 50 HG3 -0.10 0.14 -0.21 -0.04 2.03 1.82 3i5hB1 PRO 50 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 3i5hB1 PRO 50 HD3 -0.27 0.28 0.15 -0.04 3.65 3.77 3i5hB1 ASP 51 H -0.00 0.18 0.14 -0.55 8.40 8.17 3i5hB1 ASP 51 HA 0.02 0.14 0.36 -0.75 4.63 4.40 3i5hB1 ASP 51 HB2 0.00 -0.00 0.18 -0.04 2.71 2.85 3i5hB1 ASP 51 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 3i5hB1 ASP 52 H 0.00 0.11 0.05 -0.55 8.40 8.01 3i5hB1 ASP 52 HA 0.01 0.11 0.45 -0.75 4.63 4.45 3i5hB1 ASP 52 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 3i5hB1 ASP 52 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 3i5hB1 GLU 53 H 0.01 0.09 -0.15 -0.55 8.60 8.00 3i5hB1 GLU 53 HA 0.02 0.06 0.34 -0.75 4.29 3.96 3i5hB1 GLU 53 HB2 -0.00 0.12 0.01 -0.04 2.09 2.18 3i5hB1 GLU 53 HB3 0.01 0.09 0.00 -0.04 1.99 2.05 3i5hB1 GLU 53 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3i5hB1 GLU 53 HG3 -0.01 -0.17 0.01 -0.04 2.34 2.14 3i5hB1 LEU 54 H 0.03 0.41 -0.25 -0.55 8.37 8.01 3i5hB1 LEU 54 HA 0.11 0.05 0.31 -0.75 4.35 4.07 3i5hB1 LEU 54 HB2 0.07 0.22 0.18 -0.04 1.64 2.06 3i5hB1 LEU 54 HB3 0.06 0.08 0.09 -0.04 1.64 1.82 3i5hB1 LEU 54 HG 0.09 -0.08 0.06 -0.04 1.64 1.67 3i5hB1 LEU 54 HD13 0.20 -0.01 0.04 -0.04 0.93 1.13 3i5hB1 LEU 54 HD23 0.08 0.01 0.04 -0.04 0.89 0.99 3i5hB1 ASN 55 H 0.04 0.44 -0.56 -0.55 8.53 7.91 3i5hB1 ASN 55 HA 0.04 0.06 0.80 -0.75 4.76 4.91 3i5hB1 ASN 55 HB2 0.03 0.02 0.15 -0.04 2.88 3.04 3i5hB1 ASN 55 HB3 0.02 0.15 0.25 -0.04 2.79 3.17 3i5hB1 ASN 55 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 3i5hB1 ASN 55 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3i5hB1 ALA 56 H 0.03 0.56 0.23 -0.55 8.40 8.67 3i5hB1 ALA 56 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 3i5hB1 ALA 56 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 3i5hB1 MET 57 H 0.06 0.03 -1.39 -0.55 8.47 6.62 3i5hB1 MET 57 HA 0.07 0.12 0.70 -0.75 4.52 4.64 3i5hB1 MET 57 HB2 0.10 0.14 -0.05 -0.04 2.15 2.29 3i5hB1 MET 57 HB3 0.11 -0.03 -0.05 -0.04 2.03 2.02 3i5hB1 MET 57 HG2 0.09 -0.01 -0.04 -0.04 2.63 2.63 3i5hB1 MET 57 HG3 0.07 0.01 -0.20 -0.04 2.56 2.40 3i5hB1 MET 57 HE3 0.18 0.00 -0.05 -0.04 2.10 2.19 3i5hB1 LEU 58 H 0.06 0.49 0.15 -0.55 8.37 8.52 3i5hB1 LEU 58 HA 0.07 0.03 0.58 -0.75 4.35 4.28 3i5hB1 LEU 58 HB2 0.05 0.06 0.33 -0.04 1.64 2.04 3i5hB1 LEU 58 HB3 0.04 0.04 0.05 -0.04 1.64 1.73 3i5hB1 LEU 58 HG 0.06 -0.04 0.13 -0.04 1.64 1.74 3i5hB1 LEU 58 HD13 0.03 -0.02 0.04 -0.04 0.93 0.95 3i5hB1 LEU 58 HD23 0.09 0.00 0.06 -0.04 0.89 1.00 3i5hB1 LYS 59 H 0.04 0.34 -0.01 -0.55 8.42 8.23 3i5hB1 LYS 59 HA 0.02 0.02 0.23 -0.75 4.32 3.84 3i5hB1 LYS 59 HB2 0.02 0.09 -0.09 -0.04 1.87 1.86 3i5hB1 LYS 59 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 3i5hB1 LYS 59 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 3i5hB1 LYS 59 HG3 0.03 0.11 -0.03 -0.04 1.46 1.53 3i5hB1 LYS 59 HD2 0.02 -0.11 0.06 -0.04 1.69 1.62 3i5hB1 LYS 59 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 3i5hB1 LYS 59 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3i5hB1 LYS 59 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.88 3i5hB1 GLU 60 H 0.04 0.03 -0.86 -0.55 8.60 7.27 3i5hB1 GLU 60 HA 0.02 -0.07 0.29 -0.75 4.29 3.78 3i5hB1 GLU 60 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 3i5hB1 GLU 60 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 3i5hB1 GLU 60 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.26 3i5hB1 GLU 60 HG3 0.06 0.26 0.12 -0.04 2.34 2.74 3i5hB1 CYS 61 H 0.04 0.19 -0.04 -0.55 8.50 8.15 3i5hB1 CYS 61 HA 0.02 0.07 0.59 -0.75 4.58 4.49 3i5hB1 CYS 61 HB2 0.02 -0.08 -0.01 -0.04 2.97 2.87 3i5hB1 CYS 61 HB3 0.03 -0.02 -0.01 -0.04 2.97 2.93 3i5hB1 PRO 62 HA 0.01 0.08 0.37 -0.51 4.44 4.39 3i5hB1 PRO 62 HB2 0.02 -0.07 0.18 -0.04 2.28 2.38 3i5hB1 PRO 62 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 3i5hB1 PRO 62 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 3i5hB1 PRO 62 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 3i5hB1 PRO 62 HD2 0.02 0.01 0.14 -0.04 3.68 3.81 3i5hB1 PRO 62 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 3i5hB1 GLY 63 H 0.03 0.23 -0.09 -0.55 8.43 8.06 3i5hB1 GLY 63 HA2 0.03 0.07 0.34 -0.51 4.01 3.95 3i5hB1 GLY 63 HA3 0.02 0.02 0.25 -0.51 4.01 3.79 3i5hB1 GLN 64 H 0.04 0.13 0.02 -0.55 8.47 8.11 3i5hB1 GLN 64 HA 0.06 -0.03 0.33 -0.75 4.36 3.98 3i5hB1 GLN 64 HB2 -0.00 0.05 -0.35 -0.04 2.15 1.80 3i5hB1 GLN 64 HB3 0.15 -0.01 0.22 -0.04 2.02 2.34 3i5hB1 GLN 64 HG2 -0.67 0.01 -0.06 -0.04 2.40 1.64 3i5hB1 GLN 64 HG3 -0.28 -0.03 -0.03 -0.04 2.39 2.01 3i5hB1 GLN 64 HE21 -0.35 0.00 -0.02 -0.04 6.97 6.56 3i5hB1 GLN 64 HE22 -2.46 0.05 -0.06 -0.04 7.69 5.18 3i5hB1 LEU 65 H 0.23 0.18 0.01 -0.55 8.37 8.24 3i5hB1 LEU 65 HA 0.14 0.06 0.67 -0.75 4.35 4.46 3i5hB1 LEU 65 HB2 0.15 0.06 -0.04 -0.04 1.64 1.77 3i5hB1 LEU 65 HB3 0.20 0.08 0.19 -0.04 1.64 2.06 3i5hB1 LEU 65 HG 0.24 0.06 -0.26 -0.04 1.64 1.65 3i5hB1 LEU 65 HD13 0.14 -0.05 -0.34 -0.04 0.93 0.63 3i5hB1 LEU 65 HD23 0.38 0.04 -0.01 -0.04 0.89 1.25 3i5hB1 ASN 66 H 0.08 0.11 0.07 -0.55 8.53 8.24 3i5hB1 ASN 66 HA -0.26 0.31 0.48 -0.75 4.76 4.54 3i5hB1 ASN 66 HB2 -0.17 -0.21 0.28 -0.04 2.88 2.74 3i5hB1 ASN 66 HB3 -0.33 0.24 0.16 -0.04 2.79 2.81 3i5hB1 ASN 66 HD21 -0.01 0.10 0.14 -0.04 7.03 7.23 3i5hB1 ASN 66 HD22 -0.05 0.04 0.17 -0.04 7.74 7.85 3i5hB1 PHE 67 H -0.16 -0.26 0.26 -0.55 8.34 7.63 3i5hB1 PHE 67 HA -0.73 0.28 0.69 -0.75 4.62 4.11 3i5hB1 PHE 67 HB2 -1.75 0.12 -0.03 -0.04 3.15 1.44 3i5hB1 PHE 67 HB3 -0.52 -0.06 0.06 -0.04 3.06 2.50 3i5hB1 PHE 67 HD2 -0.41 0.00 -0.01 -0.04 7.28 6.82 3i5hB1 PHE 67 HE2 -0.02 0.04 -0.23 -0.04 7.38 7.12 3i5hB1 PHE 67 HZ -0.02 0.23 0.02 -0.04 7.32 7.51 3i5hB1 THR 68 H -0.12 -0.04 0.24 -0.55 8.28 7.81 3i5hB1 THR 68 HA -0.30 0.18 0.48 -0.75 4.39 3.99 3i5hB1 THR 68 HB -0.07 -0.13 0.26 -0.04 4.32 4.33 3i5hB1 THR 68 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.12 3i5hB1 ALA 69 H -0.08 0.06 0.05 -0.55 8.40 7.88 3i5hB1 ALA 69 HA -0.07 0.11 0.36 -0.75 4.34 3.99 3i5hB1 ALA 69 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3i5hB1 PHE 70 H -0.09 -0.16 -1.05 -0.55 8.34 6.48 3i5hB1 PHE 70 HA -0.23 0.08 0.25 -0.75 4.62 3.97 3i5hB1 PHE 70 HB2 -0.23 -0.01 -0.20 -0.04 3.15 2.68 3i5hB1 PHE 70 HB3 -0.53 0.27 0.08 -0.04 3.06 2.84 3i5hB1 PHE 70 HD2 -0.20 -0.01 -0.07 -0.04 7.28 6.95 3i5hB1 PHE 70 HE2 -0.10 0.02 0.00 -0.04 7.38 7.26 3i5hB1 PHE 70 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 3i5hB1 LEU 71 H -0.43 0.51 -0.13 -0.55 8.37 7.77 3i5hB1 LEU 71 HA -0.43 0.11 0.50 -0.75 4.35 3.78 3i5hB1 LEU 71 HB2 -0.33 0.05 0.15 -0.04 1.64 1.47 3i5hB1 LEU 71 HB3 -0.23 -0.02 0.03 -0.04 1.64 1.38 3i5hB1 LEU 71 HG -1.15 0.25 0.10 -0.04 1.64 0.80 3i5hB1 LEU 71 HD13 -0.56 -0.04 0.01 -0.04 0.93 0.30 3i5hB1 LEU 71 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 3i5hB1 THR 72 H -0.19 0.35 -0.11 -0.55 8.28 7.77 3i5hB1 THR 72 HA -0.07 0.04 0.35 -0.75 4.39 3.96 3i5hB1 THR 72 HB -0.08 0.08 0.14 -0.04 4.32 4.42 3i5hB1 THR 72 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.07 3i5hB1 LEU 73 H -0.15 0.56 -0.24 -0.55 8.37 7.99 3i5hB1 LEU 73 HA 0.00 0.03 0.38 -0.75 4.35 4.00 3i5hB1 LEU 73 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 3i5hB1 LEU 73 HB3 -0.22 0.17 0.02 -0.04 1.64 1.57 3i5hB1 LEU 73 HG 0.16 -0.02 -0.04 -0.04 1.64 1.71 3i5hB1 LEU 73 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 3i5hB1 LEU 73 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 3i5hB1 PHE 74 H -0.02 0.27 -0.96 -0.55 8.34 7.08 3i5hB1 PHE 74 HA -0.14 0.09 0.75 -0.75 4.62 4.57 3i5hB1 PHE 74 HB2 -0.26 0.12 0.18 -0.04 3.15 3.15 3i5hB1 PHE 74 HB3 -0.15 -0.10 0.19 -0.04 3.06 2.96 3i5hB1 PHE 74 HD2 -0.21 -0.06 -0.39 -0.04 7.28 6.57 3i5hB1 PHE 74 HE2 -0.11 -0.01 -0.05 -0.04 7.38 7.17 3i5hB1 PHE 74 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 3i5hB1 GLY 75 H 0.01 0.38 -0.48 -0.55 8.43 7.80 3i5hB1 GLY 75 HA2 -0.01 0.07 0.45 -0.51 4.01 4.01 3i5hB1 GLY 75 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 3i5hB1 GLU 76 H -0.03 0.21 -0.04 -0.55 8.60 8.19 3i5hB1 GLU 76 HA -0.04 0.03 0.36 -0.75 4.29 3.89 3i5hB1 GLU 76 HB2 -0.06 0.02 0.03 -0.04 2.09 2.04 3i5hB1 GLU 76 HB3 -0.04 0.01 0.10 -0.04 1.99 2.01 3i5hB1 GLU 76 HG2 -0.07 0.07 0.06 -0.04 2.34 2.36 3i5hB1 GLU 76 HG3 -0.12 0.01 -0.13 -0.04 2.34 2.06 3i5hB1 LYS 77 H -0.09 0.12 -0.71 -0.55 8.42 7.19 3i5hB1 LYS 77 HA -0.10 0.07 0.40 -0.75 4.32 3.94 3i5hB1 LYS 77 HB2 -0.27 -0.07 0.03 -0.04 1.87 1.52 3i5hB1 LYS 77 HB3 -0.08 0.13 -0.02 -0.04 1.79 1.78 3i5hB1 LYS 77 HG2 -0.09 -0.01 0.00 -0.04 1.46 1.33 3i5hB1 LYS 77 HG3 -0.16 0.00 0.07 -0.04 1.46 1.33 3i5hB1 LYS 77 HD2 -0.34 -0.00 0.00 -0.04 1.69 1.31 3i5hB1 LYS 77 HD3 -0.26 0.03 0.01 -0.04 1.68 1.42 3i5hB1 LYS 77 HE2 -0.45 -0.01 -0.01 -0.04 2.99 2.49 3i5hB1 LYS 77 HE3 -0.78 -0.04 0.01 -0.04 2.99 2.15 3i5hB1 VAL 78 H -0.03 0.42 -0.18 -0.55 8.24 7.90 3i5hB1 VAL 78 HA -0.01 0.10 0.59 -0.75 4.13 4.06 3i5hB1 VAL 78 HB -0.01 0.02 0.07 -0.04 2.12 2.16 3i5hB1 VAL 78 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.80 3i5hB1 VAL 78 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3i5hB1 SER 79 H -0.02 0.28 -0.03 -0.55 8.46 8.14 3i5hB1 SER 79 HA -0.01 0.01 0.33 -0.75 4.49 4.06 3i5hB1 SER 79 HB2 -0.03 0.10 0.05 -0.04 3.95 4.03 3i5hB1 SER 79 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.83 3i5hB1 GLY 80 H -0.02 0.03 -0.38 -0.55 8.43 7.52 3i5hB1 GLY 80 HA2 -0.01 0.19 0.98 -0.51 4.01 4.66 3i5hB1 GLY 80 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.67 3i5hB1 THR 81 H -0.01 0.10 -0.07 -0.55 8.28 7.75 3i5hB1 THR 81 HA -0.00 -0.02 0.34 -0.75 4.39 3.95 3i5hB1 THR 81 HB -0.00 0.00 0.25 -0.04 4.32 4.53 3i5hB1 THR 81 HG23 0.01 -0.04 -0.12 -0.04 1.22 1.02 3i5hB1 ASP 82 H 0.01 0.14 0.41 -0.55 8.40 8.41 3i5hB1 ASP 82 HA 0.01 0.06 0.60 -0.75 4.63 4.54 3i5hB1 ASP 82 HB2 0.01 -0.02 0.19 -0.04 2.71 2.85 3i5hB1 ASP 82 HB3 0.01 -0.10 0.03 -0.04 2.70 2.60 3i5hB1 PRO 83 HA 0.01 0.08 0.33 -0.51 4.44 4.36 3i5hB1 PRO 83 HB2 0.01 -0.13 0.04 -0.04 2.28 2.16 3i5hB1 PRO 83 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 3i5hB1 PRO 83 HG2 0.01 -0.09 -0.01 -0.04 2.03 1.90 3i5hB1 PRO 83 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3i5hB1 PRO 83 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3i5hB1 PRO 83 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 3i5hB1 GLU 84 H 0.01 0.10 0.14 -0.55 8.60 8.30 3i5hB1 GLU 84 HA 0.01 0.17 0.38 -0.75 4.29 4.10 3i5hB1 GLU 84 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 3i5hB1 GLU 84 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 3i5hB1 GLU 84 HG2 0.02 0.02 0.20 -0.04 2.34 2.53 3i5hB1 GLU 84 HG3 0.02 -0.17 0.11 -0.04 2.34 2.26 3i5hB1 ASP 85 H 0.02 0.13 0.07 -0.55 8.40 8.06 3i5hB1 ASP 85 HA 0.02 0.04 0.41 -0.75 4.63 4.35 3i5hB1 ASP 85 HB2 0.02 0.03 -0.02 -0.04 2.71 2.71 3i5hB1 ASP 85 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 3i5hB1 ALA 86 H 0.02 0.07 -0.38 -0.55 8.40 7.57 3i5hB1 ALA 86 HA 0.02 -0.01 0.30 -0.75 4.34 3.89 3i5hB1 ALA 86 HB3 0.02 0.10 -0.06 -0.04 1.41 1.42 3i5hB1 LEU 87 H 0.04 0.52 -0.39 -0.55 8.37 7.99 3i5hB1 LEU 87 HA 0.10 0.04 0.41 -0.75 4.35 4.15 3i5hB1 LEU 87 HB2 0.04 0.26 0.16 -0.04 1.64 2.06 3i5hB1 LEU 87 HB3 0.11 -0.09 -0.07 -0.04 1.64 1.55 3i5hB1 LEU 87 HG 0.06 0.05 0.01 -0.04 1.64 1.72 3i5hB1 LEU 87 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 3i5hB1 LEU 87 HD23 0.22 -0.02 -0.00 -0.04 0.89 1.05 3i5hB1 ARG 88 H 0.03 0.23 0.01 -0.55 8.46 8.18 3i5hB1 ARG 88 HA -0.08 -0.04 0.36 -0.75 4.34 3.82 3i5hB1 ARG 88 HB2 0.05 -0.02 0.21 -0.04 1.90 2.10 3i5hB1 ARG 88 HB3 0.12 -0.06 0.08 -0.04 1.80 1.90 3i5hB1 ARG 88 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 3i5hB1 ARG 88 HG3 0.02 -0.07 0.13 -0.04 1.67 1.71 3i5hB1 ARG 88 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 3i5hB1 ARG 88 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 3i5hB1 ASN 89 H 0.03 0.44 -0.10 -0.55 8.53 8.35 3i5hB1 ASN 89 HA 0.02 -0.04 0.31 -0.75 4.76 4.30 3i5hB1 ASN 89 HB2 0.03 -0.06 0.03 -0.04 2.88 2.84 3i5hB1 ASN 89 HB3 0.02 0.14 0.04 -0.04 2.79 2.96 3i5hB1 ASN 89 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 3i5hB1 ASN 89 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 3i5hB1 ALA 90 H 0.03 0.56 -0.27 -0.55 8.40 8.18 3i5hB1 ALA 90 HA 0.03 -0.06 0.31 -0.75 4.34 3.87 3i5hB1 ALA 90 HB3 -0.01 0.06 0.14 -0.04 1.41 1.56 3i5hB1 PHE 91 H 0.08 0.62 -0.20 -0.55 8.34 8.28 3i5hB1 PHE 91 HA -0.08 0.08 0.59 -0.75 4.62 4.45 3i5hB1 PHE 91 HB2 -1.12 0.10 0.16 -0.04 3.15 2.25 3i5hB1 PHE 91 HB3 -0.65 -0.17 -0.02 -0.04 3.06 2.18 3i5hB1 PHE 91 HD2 -0.03 0.21 -0.01 -0.04 7.28 7.40 3i5hB1 PHE 91 HE2 0.09 0.01 -0.06 -0.04 7.38 7.38 3i5hB1 PHE 91 HZ -0.00 0.04 -0.07 -0.04 7.32 7.25 3i5hB1 SER 92 H -0.30 0.68 0.11 -0.55 8.46 8.39 3i5hB1 SER 92 HA 0.20 -0.11 0.37 -0.75 4.49 4.20 3i5hB1 SER 92 HB2 0.03 0.12 0.23 -0.04 3.95 4.29 3i5hB1 SER 92 HB3 0.12 -0.06 0.06 -0.04 3.93 4.01 3i5hB1 MET 93 H 0.02 0.53 -0.21 -0.55 8.47 8.26 3i5hB1 MET 93 HA -0.12 -0.05 0.25 -0.75 4.52 3.85 3i5hB1 MET 93 HB2 -0.21 0.16 -0.08 -0.04 2.15 1.99 3i5hB1 MET 93 HB3 -0.43 -0.07 0.04 -0.04 2.03 1.53 3i5hB1 MET 93 HG2 -0.04 -0.10 0.01 -0.04 2.63 2.46 3i5hB1 MET 93 HG3 0.02 0.19 -0.06 -0.04 2.56 2.67 3i5hB1 MET 93 HE3 -0.12 -0.01 -0.00 -0.04 2.10 1.92 3i5hB1 PHE 94 H 0.23 0.83 -0.71 -0.55 8.34 8.14 3i5hB1 PHE 94 HA 0.14 0.13 0.92 -0.75 4.62 5.05 3i5hB1 PHE 94 HB2 -0.04 0.05 0.09 -0.04 3.15 3.21 3i5hB1 PHE 94 HB3 -0.11 -0.12 0.15 -0.04 3.06 2.95 3i5hB1 PHE 94 HD2 -0.26 0.08 -0.02 -0.04 7.28 7.03 3i5hB1 PHE 94 HE2 -0.14 0.01 -0.03 -0.04 7.38 7.18 3i5hB1 PHE 94 HZ -0.11 -0.04 -0.04 -0.04 7.32 7.08 3i5hB1 ASP 95 H 0.18 1.10 0.05 -0.55 8.40 9.18 3i5hB1 ASP 95 HA 0.28 0.09 0.86 -0.75 4.63 5.10 3i5hB1 ASP 95 HB2 0.52 -0.14 -0.06 -0.04 2.71 2.98 3i5hB1 ASP 95 HB3 0.44 0.06 0.21 -0.04 2.70 3.36 3i5hB1 GLU 96 H 0.13 0.17 -0.01 -0.55 8.60 8.35 3i5hB1 GLU 96 HA 0.06 0.14 0.52 -0.75 4.29 4.26 3i5hB1 GLU 96 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 3i5hB1 GLU 96 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 3i5hB1 GLU 96 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 3i5hB1 GLU 96 HG3 0.04 0.04 -0.18 -0.04 2.34 2.20 3i5hB1 ASP 97 H 0.09 0.05 -0.18 -0.55 8.40 7.82 3i5hB1 ASP 97 HA 0.02 0.11 0.76 -0.75 4.63 4.77 3i5hB1 ASP 97 HB2 0.03 -0.05 -0.00 -0.04 2.71 2.65 3i5hB1 ASP 97 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 3i5hB1 GLY 98 H 0.00 0.12 0.10 -0.55 8.43 8.10 3i5hB1 GLY 98 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 3i5hB1 GLY 98 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.83 3i5hB1 GLN 99 H -0.02 0.06 0.22 -0.55 8.47 8.18 3i5hB1 GLN 99 HA -0.44 -0.08 0.45 -0.75 4.36 3.54 3i5hB1 GLN 99 HB2 -0.30 0.11 -0.08 -0.04 2.15 1.83 3i5hB1 GLN 99 HB3 -0.81 -0.14 0.18 -0.04 2.02 1.21 3i5hB1 GLN 99 HG2 0.04 0.04 0.15 -0.04 2.40 2.60 3i5hB1 GLN 99 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 3i5hB1 GLN 99 HE21 0.16 -0.00 0.02 -0.04 6.97 7.11 3i5hB1 GLN 99 HE22 0.26 0.03 0.05 -0.04 7.69 7.99 3i5hB1 GLY 100 H -2.56 0.09 0.16 -0.55 8.43 5.57 3i5hB1 GLY 100 HA2 -0.52 -0.02 0.36 -0.51 4.01 3.32 3i5hB1 GLY 100 HA3 -0.32 0.24 0.75 -0.51 4.01 4.16 3i5hB1 PHE 101 H -0.74 -0.29 -0.69 -0.55 8.34 6.06 3i5hB1 PHE 101 HA 0.11 0.07 0.21 -0.75 4.62 4.25 3i5hB1 PHE 101 HB2 0.05 0.35 -0.03 -0.04 3.15 3.48 3i5hB1 PHE 101 HB3 0.29 -0.01 0.14 -0.04 3.06 3.43 3i5hB1 PHE 101 HD2 -0.45 0.31 0.05 -0.04 7.28 7.15 3i5hB1 PHE 101 HE2 -0.44 0.16 0.04 -0.04 7.38 7.10 3i5hB1 PHE 101 HZ -0.30 0.15 0.04 -0.04 7.32 7.17 3i5hB1 ILE 102 H 0.57 -0.03 0.05 -0.55 8.25 8.28 3i5hB1 ILE 102 HA 0.34 0.17 0.58 -0.75 4.18 4.52 3i5hB1 ILE 102 HB 0.51 -0.11 0.02 -0.04 1.89 2.27 3i5hB1 ILE 102 HG12 0.42 0.59 -0.18 -0.04 1.49 2.27 3i5hB1 ILE 102 HG13 0.56 -0.24 -0.04 -0.04 1.21 1.45 3i5hB1 ILE 102 HG23 0.33 0.02 -0.13 -0.04 0.93 1.11 3i5hB1 ILE 102 HD13 0.36 0.03 -0.05 -0.04 0.88 1.18 3i5hB1 PRO 103 HA 0.20 0.08 0.65 -0.51 4.44 4.86 3i5hB1 PRO 103 HB2 0.15 -0.12 0.22 -0.04 2.28 2.49 3i5hB1 PRO 103 HB3 0.11 0.08 0.16 -0.04 2.02 2.32 3i5hB1 PRO 103 HG2 0.09 0.01 0.14 -0.04 2.03 2.23 3i5hB1 PRO 103 HG3 0.12 0.15 0.12 -0.04 2.03 2.38 3i5hB1 PRO 103 HD2 0.32 0.09 0.28 -0.04 3.68 4.33 3i5hB1 PRO 103 HD3 0.24 0.24 0.35 -0.04 3.65 4.44 3i5hB1 GLU 104 H 0.24 0.23 0.32 -0.55 8.60 8.85 3i5hB1 GLU 104 HA 0.31 0.02 0.23 -0.75 4.29 4.09 3i5hB1 GLU 104 HB2 0.30 0.02 -0.22 -0.04 2.09 2.14 3i5hB1 GLU 104 HB3 0.16 0.17 0.14 -0.04 1.99 2.42 3i5hB1 GLU 104 HG2 0.11 -0.03 -0.36 -0.04 2.34 2.02 3i5hB1 GLU 104 HG3 0.56 -0.01 -0.13 -0.04 2.34 2.72 3i5hB1 ASP 105 H 0.13 0.16 -0.12 -0.55 8.40 8.02 3i5hB1 ASP 105 HA 0.09 0.00 0.35 -0.75 4.63 4.32 3i5hB1 ASP 105 HB2 0.10 -0.05 0.09 -0.04 2.71 2.81 3i5hB1 ASP 105 HB3 0.07 0.01 0.03 -0.04 2.70 2.77 3i5hB1 TYR 106 H 0.23 0.19 -0.09 -0.55 8.29 8.07 3i5hB1 TYR 106 HA 0.05 -0.02 0.30 -0.75 4.56 4.13 3i5hB1 TYR 106 HB2 0.09 -0.02 0.18 -0.04 3.06 3.27 3i5hB1 TYR 106 HB3 0.10 -0.03 0.06 -0.04 2.98 3.07 3i5hB1 TYR 106 HD2 0.11 -0.00 0.04 -0.04 7.15 7.25 3i5hB1 TYR 106 HE2 0.13 0.02 -0.00 -0.04 6.85 6.96 3i5hB1 LEU 107 H 0.15 0.25 -0.25 -0.55 8.37 7.97 3i5hB1 LEU 107 HA -0.24 0.02 0.23 -0.75 4.35 3.60 3i5hB1 LEU 107 HB2 -0.09 -0.03 -0.06 -0.04 1.64 1.43 3i5hB1 LEU 107 HB3 -0.17 0.04 -0.06 -0.04 1.64 1.41 3i5hB1 LEU 107 HG -0.39 -0.00 0.02 -0.04 1.64 1.22 3i5hB1 LEU 107 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 3i5hB1 LEU 107 HD23 -0.90 -0.00 -0.10 -0.04 0.89 -0.16 3i5hB1 LYS 108 H 0.16 0.60 -0.26 -0.55 8.42 8.37 3i5hB1 LYS 108 HA 0.16 -0.02 0.47 -0.75 4.32 4.19 3i5hB1 LYS 108 HB2 0.29 -0.02 0.09 -0.04 1.87 2.19 3i5hB1 LYS 108 HB3 0.13 0.22 0.31 -0.04 1.79 2.41 3i5hB1 LYS 108 HG2 0.08 -0.02 -0.15 -0.04 1.46 1.34 3i5hB1 LYS 108 HG3 0.16 -0.04 0.01 -0.04 1.46 1.55 3i5hB1 LYS 108 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 3i5hB1 LYS 108 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 3i5hB1 LYS 108 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3i5hB1 LYS 108 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 3i5hB1 ASP 109 H 0.08 0.38 0.13 -0.55 8.40 8.45 3i5hB1 ASP 109 HA 0.03 -0.08 0.30 -0.75 4.63 4.12 3i5hB1 ASP 109 HB2 0.07 -0.04 0.10 -0.04 2.71 2.80 3i5hB1 ASP 109 HB3 0.12 0.09 -0.02 -0.04 2.70 2.84 3i5hB1 LEU 110 H -0.07 0.15 -1.50 -0.55 8.37 6.40 3i5hB1 LEU 110 HA -0.15 0.05 0.71 -0.75 4.35 4.20 3i5hB1 LEU 110 HB2 -0.33 0.11 -0.22 -0.04 1.64 1.16 3i5hB1 LEU 110 HB3 -0.36 0.01 -0.04 -0.04 1.64 1.21 3i5hB1 LEU 110 HG -0.60 0.01 -0.08 -0.04 1.64 0.93 3i5hB1 LEU 110 HD13 -0.28 -0.02 -0.03 -0.04 0.93 0.57 3i5hB1 LEU 110 HD23 -1.00 -0.03 -0.13 -0.04 0.89 -0.32 3i5hB1 LEU 111 H -0.20 0.69 0.38 -0.55 8.37 8.69 3i5hB1 LEU 111 HA -0.54 0.20 0.86 -0.75 4.35 4.11 3i5hB1 LEU 111 HB2 -0.33 -0.02 0.19 -0.04 1.64 1.44 3i5hB1 LEU 111 HB3 -1.13 -0.09 -0.01 -0.04 1.64 0.37 3i5hB1 LEU 111 HG -0.47 0.08 0.01 -0.04 1.64 1.21 3i5hB1 LEU 111 HD13 -0.46 -0.03 -0.06 -0.04 0.93 0.34 3i5hB1 LEU 111 HD23 -0.83 0.01 -0.06 -0.04 0.89 -0.03 3i5hB1 GLU 112 H -0.07 0.73 0.29 -0.55 8.60 9.00 3i5hB1 GLU 112 HA 0.06 0.04 0.47 -0.75 4.29 4.10 3i5hB1 GLU 112 HB2 0.09 -0.07 0.02 -0.04 2.09 2.10 3i5hB1 GLU 112 HB3 0.04 0.02 -0.11 -0.04 1.99 1.90 3i5hB1 GLU 112 HG2 0.04 0.02 -0.29 -0.04 2.34 2.07 3i5hB1 GLU 112 HG3 0.06 0.02 -0.06 -0.04 2.34 2.31 3i5hB1 ASN 113 H -0.03 0.20 -0.27 -0.55 8.53 7.89 3i5hB1 ASN 113 HA -0.00 0.24 0.98 -0.75 4.76 5.23 3i5hB1 ASN 113 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 3i5hB1 ASN 113 HB3 0.01 -0.00 -0.04 -0.04 2.79 2.73 3i5hB1 ASN 113 HD21 0.03 -0.05 -0.09 -0.04 7.03 6.87 3i5hB1 ASN 113 HD22 0.02 0.03 -0.14 -0.04 7.74 7.61 3i5hB1 MET 114 H -0.08 0.23 -0.43 -0.55 8.47 7.65 3i5hB1 MET 114 HA -0.03 0.09 0.93 -0.75 4.52 4.76 3i5hB1 MET 114 HB2 -0.11 0.07 0.15 -0.04 2.15 2.23 3i5hB1 MET 114 HB3 -0.07 -0.07 0.01 -0.04 2.03 1.86 3i5hB1 MET 114 HG2 0.00 -0.06 0.06 -0.04 2.63 2.59 3i5hB1 MET 114 HG3 -0.01 0.15 -0.17 -0.04 2.56 2.49 3i5hB1 MET 114 HE3 0.06 -0.03 0.00 -0.04 2.10 2.10 3i5hB1 GLY 115 H -0.03 0.05 0.11 -0.55 8.43 8.01 3i5hB1 GLY 115 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 3i5hB1 GLY 115 HA3 -0.08 0.12 0.41 -0.51 4.01 3.95 3i5hB1 ASP 116 H -0.05 0.10 0.11 -0.55 8.40 8.02 3i5hB1 ASP 116 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 3i5hB1 ASP 116 HB2 0.00 -0.00 0.19 -0.04 2.71 2.86 3i5hB1 ASP 116 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 3i5hB1 ASN 117 H 0.00 0.61 0.37 -0.55 8.53 8.96 3i5hB1 ASN 117 HA 0.02 0.20 0.14 -0.75 4.76 4.36 3i5hB1 ASN 117 HB2 0.04 -0.16 -0.01 -0.04 2.88 2.71 3i5hB1 ASN 117 HB3 0.05 0.12 0.06 -0.04 2.79 2.98 3i5hB1 ASN 117 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 3i5hB1 ASN 117 HD22 0.01 -0.11 -0.00 -0.04 7.74 7.60 3i5hB1 PHE 118 H 0.16 0.38 0.26 -0.55 8.34 8.59 3i5hB1 PHE 118 HA -0.04 0.12 0.81 -0.75 4.62 4.75 3i5hB1 PHE 118 HB2 -0.04 0.10 -0.25 -0.04 3.15 2.91 3i5hB1 PHE 118 HB3 -0.03 -0.09 -0.16 -0.04 3.06 2.74 3i5hB1 PHE 118 HD2 -0.08 0.09 -0.26 -0.04 7.28 6.99 3i5hB1 PHE 118 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.19 3i5hB1 PHE 118 HZ -0.10 -0.01 -0.03 -0.04 7.32 7.13 3i5hB1 SER 119 H -0.06 0.09 0.19 -0.55 8.46 8.14 3i5hB1 SER 119 HA 0.04 0.25 0.63 -0.75 4.49 4.65 3i5hB1 SER 119 HB2 -0.03 -0.39 0.15 -0.04 3.95 3.64 3i5hB1 SER 119 HB3 -0.00 0.08 0.17 -0.04 3.93 4.13 3i5hB1 LYS 120 H 0.04 0.26 0.19 -0.55 8.42 8.35 3i5hB1 LYS 120 HA 0.09 0.12 0.39 -0.75 4.32 4.17 3i5hB1 LYS 120 HB2 0.03 0.00 0.08 -0.04 1.87 1.94 3i5hB1 LYS 120 HB3 0.05 0.03 0.12 -0.04 1.79 1.95 3i5hB1 LYS 120 HG2 0.05 0.05 0.06 -0.04 1.46 1.59 3i5hB1 LYS 120 HG3 0.04 0.01 0.12 -0.04 1.46 1.59 3i5hB1 LYS 120 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 3i5hB1 LYS 120 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 3i5hB1 LYS 120 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 3i5hB1 LYS 120 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 3i5hB1 GLU 121 H 0.02 -0.04 -0.54 -0.55 8.60 7.49 3i5hB1 GLU 121 HA 0.03 0.15 0.59 -0.75 4.29 4.30 3i5hB1 GLU 121 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 3i5hB1 GLU 121 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 3i5hB1 GLU 121 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 3i5hB1 GLU 121 HG3 0.01 -0.14 0.01 -0.04 2.34 2.18 3i5hB1 GLU 122 H -0.03 -0.05 -0.07 -0.55 8.60 7.90 3i5hB1 GLU 122 HA -0.15 0.09 0.40 -0.75 4.29 3.88 3i5hB1 GLU 122 HB2 -0.19 0.03 0.19 -0.04 2.09 2.08 3i5hB1 GLU 122 HB3 -0.70 0.12 0.08 -0.04 1.99 1.46 3i5hB1 GLU 122 HG2 -0.21 0.08 0.08 -0.04 2.34 2.24 3i5hB1 GLU 122 HG3 -0.13 -0.13 0.19 -0.04 2.34 2.23 3i5hB1 ILE 123 H 0.08 0.49 -0.37 -0.55 8.25 7.91 3i5hB1 ILE 123 HA 0.17 0.08 0.32 -0.75 4.18 4.00 3i5hB1 ILE 123 HB 0.20 0.08 0.07 -0.04 1.89 2.20 3i5hB1 ILE 123 HG12 0.24 -0.01 -0.12 -0.04 1.49 1.56 3i5hB1 ILE 123 HG13 0.19 0.28 -0.25 -0.04 1.21 1.39 3i5hB1 ILE 123 HG23 0.60 -0.01 -0.17 -0.04 0.93 1.32 3i5hB1 ILE 123 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.89 3i5hB1 LYS 124 H 0.17 0.37 -0.13 -0.55 8.42 8.28 3i5hB1 LYS 124 HA 0.42 0.00 0.34 -0.75 4.32 4.32 3i5hB1 LYS 124 HB2 0.12 0.00 0.12 -0.04 1.87 2.08 3i5hB1 LYS 124 HB3 0.09 0.07 0.19 -0.04 1.79 2.11 3i5hB1 LYS 124 HG2 0.06 0.00 -0.07 -0.04 1.46 1.41 3i5hB1 LYS 124 HG3 0.11 -0.02 -0.47 -0.04 1.46 1.04 3i5hB1 LYS 124 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 3i5hB1 LYS 124 HD3 0.06 0.01 -0.05 -0.04 1.68 1.65 3i5hB1 LYS 124 HE2 0.13 -0.01 -0.08 -0.04 2.99 2.98 3i5hB1 LYS 124 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.05 3i5hB1 ASN 125 H 0.04 0.46 -0.20 -0.55 8.53 8.29 3i5hB1 ASN 125 HA 0.03 -0.03 0.31 -0.75 4.76 4.31 3i5hB1 ASN 125 HB2 -0.05 0.18 0.04 -0.04 2.88 3.01 3i5hB1 ASN 125 HB3 -0.03 -0.02 0.04 -0.04 2.79 2.73 3i5hB1 ASN 125 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 3i5hB1 ASN 125 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 3i5hB1 VAL 126 H -0.03 0.40 -0.69 -0.55 8.24 7.38 3i5hB1 VAL 126 HA -0.08 0.02 0.56 -0.75 4.13 3.87 3i5hB1 VAL 126 HB -0.44 0.21 0.19 -0.04 2.12 2.03 3i5hB1 VAL 126 HG13 -0.50 -0.04 -0.11 -0.04 0.97 0.28 3i5hB1 VAL 126 HG23 0.02 0.08 0.04 -0.04 0.95 1.05 3i5hB1 TRP 127 H 0.06 0.35 0.10 -0.55 7.97 7.93 3i5hB1 TRP 127 HA 0.05 0.02 0.39 -0.75 4.62 4.33 3i5hB1 TRP 127 HB2 0.02 0.01 0.07 -0.04 3.23 3.29 3i5hB1 TRP 127 HB3 0.03 -0.03 0.01 -0.04 3.23 3.20 3i5hB1 TRP 127 HD1 0.02 -0.06 -0.44 -0.04 7.22 6.69 3i5hB1 TRP 127 HE1 -0.00 -0.07 -0.12 -0.04 10.20 9.97 3i5hB1 TRP 127 HE3 0.05 0.05 -0.06 -0.04 7.59 7.59 3i5hB1 TRP 127 HZ2 -0.06 -0.04 -0.09 -0.04 7.44 7.21 3i5hB1 TRP 127 HZ3 0.04 -0.02 -0.13 -0.04 7.13 6.98 3i5hB1 TRP 127 HH2 -0.06 -0.02 -0.11 -0.04 7.19 6.96 3i5hB1 LYS 128 H 0.14 0.38 -0.32 -0.55 8.42 8.08 3i5hB1 LYS 128 HA 0.13 0.00 0.36 -0.75 4.32 4.05 3i5hB1 LYS 128 HB2 0.07 0.10 0.09 -0.04 1.87 2.08 3i5hB1 LYS 128 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 3i5hB1 LYS 128 HG2 0.08 -0.03 -0.02 -0.04 1.46 1.45 3i5hB1 LYS 128 HG3 0.10 0.02 -0.08 -0.04 1.46 1.45 3i5hB1 LYS 128 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 3i5hB1 LYS 128 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 3i5hB1 LYS 128 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3i5hB1 LYS 128 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.89 3i5hB1 ASP 129 H 0.06 0.17 -0.07 -0.55 8.40 8.01 3i5hB1 ASP 129 HA 0.06 0.06 0.51 -0.75 4.63 4.49 3i5hB1 ASP 129 HB2 0.03 -0.03 0.02 -0.04 2.71 2.69 3i5hB1 ASP 129 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 3i5hB1 ALA 130 H 0.07 0.26 -0.07 -0.55 8.40 8.11 3i5hB1 ALA 130 HA 0.16 -0.03 0.34 -0.75 4.34 4.06 3i5hB1 ALA 130 HB3 0.18 0.08 -0.05 -0.04 1.41 1.58 3i5hB1 PRO 131 HA 0.04 0.13 0.64 -0.51 4.44 4.75 3i5hB1 PRO 131 HB2 -0.12 -0.05 0.12 -0.04 2.28 2.19 3i5hB1 PRO 131 HB3 -0.07 0.05 0.04 -0.04 2.02 1.99 3i5hB1 PRO 131 HG2 -0.60 -0.17 0.32 -0.04 2.03 1.54 3i5hB1 PRO 131 HG3 -0.34 0.01 0.12 -0.04 2.03 1.78 3i5hB1 PRO 131 HD2 0.38 0.06 0.18 -0.04 3.68 4.25 3i5hB1 PRO 131 HD3 0.04 0.14 0.04 -0.04 3.65 3.82 3i5hB1 LEU 132 H 0.12 0.25 0.18 -0.55 8.37 8.37 3i5hB1 LEU 132 HA 0.19 0.38 1.10 -0.75 4.35 5.26 3i5hB1 LEU 132 HB2 0.18 -0.01 0.00 -0.04 1.64 1.77 3i5hB1 LEU 132 HB3 0.25 -0.14 0.13 -0.04 1.64 1.84 3i5hB1 LEU 132 HG 0.28 0.00 -0.79 -0.04 1.64 1.09 3i5hB1 LEU 132 HD13 0.41 0.00 -0.10 -0.04 0.93 1.21 3i5hB1 LEU 132 HD23 0.55 0.03 -0.25 -0.04 0.89 1.18 3i5hB1 LYS 133 H 0.14 0.16 0.19 -0.55 8.42 8.37 3i5hB1 LYS 133 HA 0.07 -0.02 0.36 -0.75 4.32 3.98 3i5hB1 LYS 133 HB2 0.05 0.35 0.60 -0.04 1.87 2.82 3i5hB1 LYS 133 HB3 0.05 0.02 -0.17 -0.04 1.79 1.66 3i5hB1 LYS 133 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.39 3i5hB1 LYS 133 HG3 0.04 -0.07 0.15 -0.04 1.46 1.53 3i5hB1 LYS 133 HD2 0.02 0.05 0.04 -0.04 1.69 1.77 3i5hB1 LYS 133 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 3i5hB1 LYS 133 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 3i5hB1 LYS 133 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3i5hB1 ASN 134 H 0.04 0.18 0.16 -0.55 8.53 8.37 3i5hB1 ASN 134 HA 0.04 0.03 0.34 -0.75 4.76 4.41 3i5hB1 ASN 134 HB2 0.04 0.01 -0.35 -0.04 2.88 2.53 3i5hB1 ASN 134 HB3 0.05 0.06 0.18 -0.04 2.79 3.04 3i5hB1 ASN 134 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 3i5hB1 ASN 134 HD22 0.01 0.04 -0.02 -0.04 7.74 7.74 3i5hB1 LYS 135 H 0.07 -0.04 -0.47 -0.55 8.42 7.42 3i5hB1 LYS 135 HA 0.09 -0.00 0.25 -0.75 4.32 3.90 3i5hB1 LYS 135 HB2 0.05 0.06 0.15 -0.04 1.87 2.09 3i5hB1 LYS 135 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 3i5hB1 LYS 135 HG2 0.04 -0.19 -0.56 -0.04 1.46 0.71 3i5hB1 LYS 135 HG3 0.02 0.03 -0.13 -0.04 1.46 1.35 3i5hB1 LYS 135 HD2 0.00 0.03 -0.01 -0.04 1.69 1.66 3i5hB1 LYS 135 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 3i5hB1 LYS 135 HE2 0.02 -0.07 -0.00 -0.04 2.99 2.90 3i5hB1 LYS 135 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3i5hB1 GLN 136 H 0.14 0.76 -0.14 -0.55 8.47 8.68 3i5hB1 GLN 136 HA 0.20 -0.30 0.98 -0.75 4.36 4.49 3i5hB1 GLN 136 HB2 0.10 0.10 -0.05 -0.04 2.15 2.26 3i5hB1 GLN 136 HB3 0.12 0.07 -0.08 -0.04 2.02 2.09 3i5hB1 GLN 136 HG2 0.19 0.19 -0.18 -0.04 2.40 2.56 3i5hB1 GLN 136 HG3 0.15 -0.23 0.01 -0.04 2.39 2.29 3i5hB1 GLN 136 HE21 0.01 -0.11 -0.18 -0.04 6.97 6.65 3i5hB1 GLN 136 HE22 0.08 0.28 -0.42 -0.04 7.69 7.59 3i5hB1 PHE 137 H 0.36 0.66 0.29 -0.55 8.34 9.10 3i5hB1 PHE 137 HA 0.16 0.25 0.90 -0.75 4.62 5.18 3i5hB1 PHE 137 HB2 0.18 -0.12 -0.03 -0.04 3.15 3.14 3i5hB1 PHE 137 HB3 0.21 0.03 0.06 -0.04 3.06 3.31 3i5hB1 PHE 137 HD2 0.15 0.01 -0.07 -0.04 7.28 7.33 3i5hB1 PHE 137 HE2 0.11 -0.01 -0.03 -0.04 7.38 7.40 3i5hB1 PHE 137 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 3i5hB1 ASN 138 H -1.24 0.30 0.17 -0.55 8.53 7.21 3i5hB1 ASN 138 HA 0.45 0.09 0.74 -0.75 4.76 5.28 3i5hB1 ASN 138 HB2 -0.02 0.20 -0.16 -0.04 2.88 2.86 3i5hB1 ASN 138 HB3 -0.26 -0.02 0.18 -0.04 2.79 2.64 3i5hB1 ASN 138 HD21 0.18 -0.05 -0.03 -0.04 7.03 7.08 3i5hB1 ASN 138 HD22 0.09 0.16 -0.09 -0.04 7.74 7.87 3i5hB1 TYR 139 H -1.18 0.13 0.07 -0.55 8.29 6.76 3i5hB1 TYR 139 HA -0.80 0.23 0.72 -0.75 4.56 3.96 3i5hB1 TYR 139 HB2 -0.93 0.10 0.05 -0.04 3.06 2.24 3i5hB1 TYR 139 HB3 -0.08 0.04 0.05 -0.04 2.98 2.95 3i5hB1 TYR 139 HD2 -0.16 -0.01 -0.23 -0.04 7.15 6.70 3i5hB1 TYR 139 HE2 0.12 0.04 -0.01 -0.04 6.85 6.97 3i5hB1 ASN 140 H -2.03 0.13 0.09 -0.55 8.53 6.17 3i5hB1 ASN 140 HA -0.20 0.09 0.36 -0.75 4.76 4.25 3i5hB1 ASN 140 HB2 -0.56 -0.04 0.12 -0.04 2.88 2.36 3i5hB1 ASN 140 HB3 -0.17 0.10 -0.01 -0.04 2.79 2.67 3i5hB1 ASN 140 HD21 0.11 0.04 0.03 -0.04 7.03 7.16 3i5hB1 ASN 140 HD22 -0.10 -0.03 0.06 -0.04 7.74 7.62 3i5hB1 LYS 141 H -0.46 0.03 -0.60 -0.55 8.42 6.83 3i5hB1 LYS 141 HA -0.13 0.16 0.51 -0.75 4.32 4.11 3i5hB1 LYS 141 HB2 -0.22 0.03 -0.02 -0.04 1.87 1.61 3i5hB1 LYS 141 HB3 -0.12 0.08 -0.04 -0.04 1.79 1.67 3i5hB1 LYS 141 HG2 -0.06 0.09 -0.01 -0.04 1.46 1.45 3i5hB1 LYS 141 HG3 -0.06 -0.12 -0.08 -0.04 1.46 1.16 3i5hB1 LYS 141 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3i5hB1 LYS 141 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.64 3i5hB1 LYS 141 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3i5hB1 LYS 141 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 3i5hB1 MET 142 H -0.41 0.13 -0.19 -0.55 8.47 7.46 3i5hB1 MET 142 HA -0.12 0.09 0.49 -0.75 4.52 4.22 3i5hB1 MET 142 HB2 -0.45 0.18 0.34 -0.04 2.15 2.18 3i5hB1 MET 142 HB3 -0.31 -0.01 0.06 -0.04 2.03 1.73 3i5hB1 MET 142 HG2 0.13 0.02 0.08 -0.04 2.63 2.83 3i5hB1 MET 142 HG3 0.45 -0.01 0.02 -0.04 2.56 2.97 3i5hB1 MET 142 HE3 0.07 -0.02 -0.09 -0.04 2.10 2.02 3i5hB1 VAL 143 H -0.39 0.85 0.09 -0.55 8.24 8.23 3i5hB1 VAL 143 HA -0.17 0.04 0.32 -0.75 4.13 3.57 3i5hB1 VAL 143 HB -0.21 -0.01 0.06 -0.04 2.12 1.91 3i5hB1 VAL 143 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 3i5hB1 VAL 143 HG23 -0.41 -0.02 -0.13 -0.04 0.95 0.36 3i5hB1 ASP 144 H -0.15 0.20 -0.68 -0.55 8.40 7.23 3i5hB1 ASP 144 HA -0.05 -0.07 0.25 -0.75 4.63 4.00 3i5hB1 ASP 144 HB2 -0.09 0.20 0.15 -0.04 2.71 2.93 3i5hB1 ASP 144 HB3 -0.05 0.03 -0.03 -0.04 2.70 2.61 3i5hB1 ILE 145 H -0.07 0.37 -0.21 -0.55 8.25 7.79 3i5hB1 ILE 145 HA -0.02 -0.09 0.29 -0.75 4.18 3.60 3i5hB1 ILE 145 HB -0.03 0.10 0.17 -0.04 1.89 2.09 3i5hB1 ILE 145 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 3i5hB1 ILE 145 HG13 -0.06 0.23 0.22 -0.04 1.21 1.56 3i5hB1 ILE 145 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.75 3i5hB1 ILE 145 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.75 3i5hB1 LYS 146 H -0.03 0.37 -0.12 -0.55 8.42 8.08 3i5hB1 LYS 146 HA -0.00 -0.07 0.28 -0.75 4.32 3.77 3i5hB1 LYS 146 HB2 -0.02 0.36 0.17 -0.04 1.87 2.34 3i5hB1 LYS 146 HB3 0.00 -0.05 -0.05 -0.04 1.79 1.65 3i5hB1 LYS 146 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 3i5hB1 LYS 146 HG3 0.05 -0.06 0.00 -0.04 1.46 1.41 3i5hB1 LYS 146 HD2 0.01 0.03 0.05 -0.04 1.69 1.73 3i5hB1 LYS 146 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3i5hB1 LYS 146 HE2 0.12 -0.05 -0.05 -0.04 2.99 2.97 3i5hB1 LYS 146 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 3i5hB1 GLY 147 H -0.02 0.21 -0.13 -0.55 8.43 7.95 3i5hB1 GLY 147 HA2 -0.00 0.03 0.70 -0.51 4.01 4.22 3i5hB1 GLY 147 HA3 -0.00 -0.13 0.36 -0.51 4.01 3.73 3i5hB1 LYS 148 H -0.01 0.14 0.10 -0.55 8.42 8.09 3i5hB1 LYS 148 HA -0.01 -0.01 0.42 -0.75 4.32 3.96 3i5hB1 LYS 148 HB2 0.00 0.63 0.85 -0.04 1.87 3.31 3i5hB1 LYS 148 HB3 0.01 -0.19 0.07 -0.04 1.79 1.64 3i5hB1 LYS 148 HG2 -0.00 -0.26 0.06 -0.04 1.46 1.21 3i5hB1 LYS 148 HG3 -0.01 0.69 -0.05 -0.04 1.46 2.05 3i5hB1 LYS 148 HD2 -0.00 0.12 0.00 -0.04 1.69 1.76 3i5hB1 LYS 148 HD3 0.00 -0.12 0.01 -0.04 1.68 1.53 3i5hB1 LYS 148 HE2 0.00 -0.11 -0.03 -0.04 2.99 2.81 3i5hB1 LYS 148 HE3 -0.01 0.07 -0.10 -0.04 2.99 2.91 3i5hB1 ALA 149 H -0.00 0.11 0.21 -0.55 8.40 8.17 3i5hB1 ALA 149 HA 0.01 0.11 0.54 -0.75 4.34 4.24 3i5hB1 ALA 149 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 3i5hB1 GLU 150 H 0.00 -0.02 0.15 -0.55 8.60 8.18 3i5hB1 GLU 150 HA 0.00 0.06 0.30 -0.75 4.29 3.91 3i5hB1 GLU 150 HB2 0.01 0.02 -0.24 -0.04 2.09 1.84 3i5hB1 GLU 150 HB3 0.00 0.19 0.35 -0.04 1.99 2.49 3i5hB1 GLU 150 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3i5hB1 GLU 150 HG3 0.01 -0.21 0.14 -0.04 2.34 2.23 3i5hB1 ASP 151 H 0.00 0.13 0.05 -0.55 8.40 8.03 3i5hB1 ASP 151 HA -0.01 0.12 0.23 -0.75 4.63 4.22 3i5hB1 ASP 151 HB2 0.00 0.01 0.08 -0.04 2.71 2.77 3i5hB1 ASP 151 HB3 -0.00 0.03 0.06 -0.04 2.70 2.76