============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 26.819 -13.343 1.406 -99.200 -91.000 PHE 6 1.000 17.101 -0.932 -3.766 -99.200 -91.000 PHE 28 1.000 21.558 -4.491 -4.826 -99.200 -91.000 PHE 42 1.000 21.409 -3.655 -17.839 -99.200 -91.000 PHE 62 1.000 18.740 3.579 -17.553 -99.200 -91.000 PHE 63 1.000 19.270 8.759 -17.611 -99.200 -91.000 PHE 75 1.000 15.449 6.472 -13.393 -99.200 -91.000 TYR 76 0.840 18.570 12.859 -18.793 -99.200 -91.000 PHE 79 1.000 22.696 10.058 -14.256 -99.200 -91.000 PHE 92 1.000 13.759 7.598 -8.638 -99.200 -91.000 TYR 94 0.840 10.395 6.349 -13.536 -99.200 -91.000 PHE 96 1.000 13.001 0.812 -14.608 -99.200 -91.000 TYR 98 0.840 11.585 1.812 -25.447 -99.200 -91.000 HIS 108 0.900 20.342 4.011 -3.022 -99.200 -91.000 TYR 118 0.840 27.311 10.548 -11.180 -99.200 -91.000 TRP 119 1.040 27.480 2.400 -8.008 -99.200 -91.000 TRP6 119 1.020 27.952 0.484 -9.273 -99.200 -91.000 PHE 121 1.000 23.351 0.559 -6.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f9iA1 MET 1 HA -0.11 0.06 0.30 -0.75 4.52 4.01 1f9iA1 MET 1 HB2 -0.08 -0.10 -0.04 -0.04 2.15 1.89 1f9iA1 MET 1 HB3 -0.10 0.12 -0.07 -0.04 2.03 1.93 1f9iA1 MET 1 HG2 -0.04 -0.02 0.04 -0.04 2.63 2.57 1f9iA1 MET 1 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.46 1f9iA1 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1f9iA1 GLU 2 H -0.17 0.41 0.10 -0.55 8.60 8.40 1f9iA1 GLU 2 HA -0.27 0.06 0.70 -0.75 4.29 4.03 1f9iA1 GLU 2 HB2 -0.17 -0.03 -0.19 -0.04 2.09 1.66 1f9iA1 GLU 2 HB3 -0.12 -0.05 -0.16 -0.04 1.99 1.61 1f9iA1 GLU 2 HG2 -0.12 -0.01 0.01 -0.04 2.34 2.18 1f9iA1 GLU 2 HG3 -0.11 0.08 -0.06 -0.04 2.34 2.21 1f9iA1 HIS 3 H -0.15 0.15 0.01 -0.55 8.41 7.88 1f9iA1 HIS 3 HA -0.01 0.16 0.46 -0.75 4.63 4.48 1f9iA1 HIS 3 HB2 -0.01 -0.03 0.21 -0.04 3.26 3.39 1f9iA1 HIS 3 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.20 1f9iA1 HIS 3 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.91 1f9iA1 HIS 3 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1f9iA1 VAL 4 H 0.04 0.47 0.06 -0.55 8.24 8.26 1f9iA1 VAL 4 HA 0.04 0.10 0.45 -0.75 4.13 3.97 1f9iA1 VAL 4 HB -0.00 0.04 0.11 -0.04 2.12 2.23 1f9iA1 VAL 4 HG13 -0.04 0.01 -0.38 -0.04 0.97 0.51 1f9iA1 VAL 4 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.71 1f9iA1 ALA 5 H 0.02 0.12 0.08 -0.55 8.40 8.07 1f9iA1 ALA 5 HA 0.13 0.17 0.76 -0.75 4.34 4.65 1f9iA1 ALA 5 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1f9iA1 PHE 6 H 0.02 0.18 0.12 -0.55 8.34 8.10 1f9iA1 PHE 6 HA -1.14 -0.01 0.45 -0.75 4.62 3.17 1f9iA1 PHE 6 HB2 -0.51 0.03 0.05 -0.04 3.15 2.68 1f9iA1 PHE 6 HB3 -0.24 0.03 0.06 -0.04 3.06 2.87 1f9iA1 PHE 6 HD2 -0.35 0.00 -0.27 -0.04 7.28 6.62 1f9iA1 PHE 6 HE2 -0.05 -0.01 -0.44 -0.04 7.38 6.84 1f9iA1 PHE 6 HZ -0.04 -0.01 -0.61 -0.04 7.32 6.63 1f9iA1 GLY 7 H -0.88 0.12 0.12 -0.55 8.43 7.25 1f9iA1 GLY 7 HA2 -0.55 0.03 0.24 -0.51 4.01 3.22 1f9iA1 GLY 7 HA3 -0.32 0.13 0.47 -0.51 4.01 3.78 1f9iA1 SER 8 H -0.27 0.37 -0.24 -0.55 8.46 7.77 1f9iA1 SER 8 HA -0.09 0.04 0.40 -0.75 4.49 4.08 1f9iA1 SER 8 HB2 -0.17 0.03 0.10 -0.04 3.95 3.87 1f9iA1 SER 8 HB3 -0.08 -0.12 -0.06 -0.04 3.93 3.63 1f9iA1 GLU 9 H -0.05 0.15 0.17 -0.55 8.60 8.32 1f9iA1 GLU 9 HA -0.02 0.16 0.30 -0.75 4.29 3.98 1f9iA1 GLU 9 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 1f9iA1 GLU 9 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1f9iA1 GLU 9 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.30 1f9iA1 GLU 9 HG3 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1f9iA1 ASP 10 H -0.03 0.05 -0.29 -0.55 8.40 7.58 1f9iA1 ASP 10 HA 0.00 0.36 1.06 -0.75 4.63 5.29 1f9iA1 ASP 10 HB2 -0.02 0.00 0.04 -0.04 2.71 2.69 1f9iA1 ASP 10 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.80 1f9iA1 ILE 11 H -0.05 0.59 -0.41 -0.55 8.25 7.82 1f9iA1 ILE 11 HA -0.12 0.00 0.27 -0.75 4.18 3.58 1f9iA1 ILE 11 HB -0.22 0.10 0.06 -0.04 1.89 1.78 1f9iA1 ILE 11 HG12 -0.58 0.01 -0.16 -0.04 1.49 0.71 1f9iA1 ILE 11 HG13 -0.30 -0.05 0.00 -0.04 1.21 0.83 1f9iA1 ILE 11 HG23 -0.10 0.04 -0.11 -0.04 0.93 0.71 1f9iA1 ILE 11 HD13 -0.85 0.03 -0.06 -0.04 0.88 -0.05 1f9iA1 GLU 12 H 0.01 0.21 -0.34 -0.55 8.60 7.94 1f9iA1 GLU 12 HA 0.07 0.05 0.33 -0.75 4.29 3.98 1f9iA1 GLU 12 HB2 0.24 -0.15 0.08 -0.04 2.09 2.22 1f9iA1 GLU 12 HB3 0.17 0.11 -0.00 -0.04 1.99 2.23 1f9iA1 GLU 12 HG2 0.07 -0.03 -0.23 -0.04 2.34 2.11 1f9iA1 GLU 12 HG3 0.09 0.16 -0.14 -0.04 2.34 2.41 1f9iA1 ASN 13 H 0.02 0.32 -0.29 -0.55 8.53 8.03 1f9iA1 ASN 13 HA 0.05 0.09 0.60 -0.75 4.76 4.75 1f9iA1 ASN 13 HB2 0.01 0.11 0.14 -0.04 2.88 3.10 1f9iA1 ASN 13 HB3 0.02 0.00 -0.02 -0.04 2.79 2.75 1f9iA1 ASN 13 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1f9iA1 ASN 13 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1f9iA1 THR 14 H -0.02 0.34 -0.08 -0.55 8.28 7.96 1f9iA1 THR 14 HA -0.01 0.06 0.34 -0.75 4.39 4.03 1f9iA1 THR 14 HB -0.07 0.05 0.07 -0.04 4.32 4.33 1f9iA1 THR 14 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 1f9iA1 LEU 15 H -0.07 0.53 -0.18 -0.55 8.37 8.10 1f9iA1 LEU 15 HA -0.05 0.07 0.45 -0.75 4.35 4.06 1f9iA1 LEU 15 HB2 -0.35 0.14 0.03 -0.04 1.64 1.42 1f9iA1 LEU 15 HB3 -0.33 -0.03 -0.02 -0.04 1.64 1.21 1f9iA1 LEU 15 HG -0.23 -0.02 -0.05 -0.04 1.64 1.31 1f9iA1 LEU 15 HD13 -0.20 0.00 -0.16 -0.04 0.93 0.53 1f9iA1 LEU 15 HD23 -0.79 -0.01 -0.10 -0.04 0.89 -0.04 1f9iA1 ALA 16 H 0.08 0.31 -0.58 -0.55 8.40 7.66 1f9iA1 ALA 16 HA 0.20 0.00 0.46 -0.75 4.34 4.25 1f9iA1 ALA 16 HB3 0.09 0.05 0.15 -0.04 1.41 1.66 1f9iA1 LYS 17 H 0.05 0.32 -0.47 -0.55 8.42 7.76 1f9iA1 LYS 17 HA 0.04 0.09 0.35 -0.75 4.32 4.05 1f9iA1 LYS 17 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 1f9iA1 LYS 17 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 1f9iA1 LYS 17 HG2 0.01 0.17 -0.07 -0.04 1.46 1.53 1f9iA1 LYS 17 HG3 0.01 -0.10 -0.16 -0.04 1.46 1.16 1f9iA1 LYS 17 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1f9iA1 LYS 17 HD3 0.01 0.08 0.07 -0.04 1.68 1.79 1f9iA1 LYS 17 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1f9iA1 LYS 17 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1f9iA1 MET 18 H 0.09 0.47 -0.40 -0.55 8.47 8.07 1f9iA1 MET 18 HA 0.03 0.08 0.91 -0.75 4.52 4.79 1f9iA1 MET 18 HB2 0.07 0.07 0.06 -0.04 2.15 2.31 1f9iA1 MET 18 HB3 0.03 -0.10 -0.08 -0.04 2.03 1.83 1f9iA1 MET 18 HG2 -0.01 0.02 -0.20 -0.04 2.63 2.40 1f9iA1 MET 18 HG3 -0.00 0.04 -0.10 -0.04 2.56 2.46 1f9iA1 MET 18 HE3 -0.06 0.00 -0.17 -0.04 2.10 1.83 1f9iA1 ASP 19 H 0.04 0.16 0.18 -0.55 8.40 8.23 1f9iA1 ASP 19 HA 0.06 0.21 0.68 -0.75 4.63 4.82 1f9iA1 ASP 19 HB2 0.03 -0.04 0.20 -0.04 2.71 2.87 1f9iA1 ASP 19 HB3 0.03 0.14 0.14 -0.04 2.70 2.97 1f9iA1 ASP 20 H 0.04 0.22 0.14 -0.55 8.40 8.26 1f9iA1 ASP 20 HA 0.07 0.08 0.29 -0.75 4.63 4.32 1f9iA1 ASP 20 HB2 0.04 -0.01 0.13 -0.04 2.71 2.82 1f9iA1 ASP 20 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 1f9iA1 GLY 21 H 0.02 0.07 -0.19 -0.55 8.43 7.79 1f9iA1 GLY 21 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1f9iA1 GLY 21 HA3 0.01 0.07 0.27 -0.51 4.01 3.84 1f9iA1 GLN 22 H 0.01 0.07 -0.22 -0.55 8.47 7.78 1f9iA1 GLN 22 HA -0.03 0.16 0.57 -0.75 4.36 4.31 1f9iA1 GLN 22 HB2 0.00 -0.10 0.17 -0.04 2.15 2.18 1f9iA1 GLN 22 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.92 1f9iA1 GLN 22 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 1f9iA1 GLN 22 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 1f9iA1 GLN 22 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.94 1f9iA1 GLN 22 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1f9iA1 LEU 23 H 0.02 0.56 -0.17 -0.55 8.37 8.25 1f9iA1 LEU 23 HA -0.06 0.03 0.41 -0.75 4.35 3.99 1f9iA1 LEU 23 HB2 0.07 0.13 0.09 -0.04 1.64 1.89 1f9iA1 LEU 23 HB3 0.05 -0.10 -0.07 -0.04 1.64 1.48 1f9iA1 LEU 23 HG 0.18 0.15 -0.14 -0.04 1.64 1.78 1f9iA1 LEU 23 HD13 0.30 -0.03 -0.14 -0.04 0.93 1.02 1f9iA1 LEU 23 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1f9iA1 ASP 24 H -0.00 0.43 -0.37 -0.55 8.40 7.90 1f9iA1 ASP 24 HA -0.02 -0.28 0.62 -0.75 4.63 4.19 1f9iA1 ASP 24 HB2 -0.00 0.25 0.15 -0.04 2.71 3.06 1f9iA1 ASP 24 HB3 -0.01 0.00 0.14 -0.04 2.70 2.80 1f9iA1 GLY 25 H -0.07 0.48 -0.50 -0.55 8.43 7.79 1f9iA1 GLY 25 HA2 -0.08 0.16 0.75 -0.51 4.01 4.34 1f9iA1 GLY 25 HA3 -0.09 -0.02 0.36 -0.51 4.01 3.75 1f9iA1 LEU 26 H -0.18 0.39 -0.18 -0.55 8.37 7.85 1f9iA1 LEU 26 HA -0.29 0.11 0.64 -0.75 4.35 4.05 1f9iA1 LEU 26 HB2 -0.45 0.12 0.17 -0.04 1.64 1.44 1f9iA1 LEU 26 HB3 -1.20 -0.14 0.08 -0.04 1.64 0.34 1f9iA1 LEU 26 HG -0.25 0.04 0.10 -0.04 1.64 1.49 1f9iA1 LEU 26 HD13 -0.36 -0.02 -0.01 -0.04 0.93 0.51 1f9iA1 LEU 26 HD23 -0.30 -0.00 -0.08 -0.04 0.89 0.47 1f9iA1 ALA 27 H -0.26 0.18 0.24 -0.55 8.40 8.01 1f9iA1 ALA 27 HA -0.06 0.16 0.54 -0.75 4.34 4.23 1f9iA1 ALA 27 HB3 0.08 0.00 0.17 -0.04 1.41 1.62 1f9iA1 PHE 28 H -0.70 0.13 -0.31 -0.55 8.34 6.90 1f9iA1 PHE 28 HA 0.03 0.17 0.85 -0.75 4.62 4.91 1f9iA1 PHE 28 HB2 0.22 0.17 0.02 -0.04 3.15 3.52 1f9iA1 PHE 28 HB3 0.09 -0.00 -0.10 -0.04 3.06 3.01 1f9iA1 PHE 28 HD2 0.11 0.15 -0.18 -0.04 7.28 7.32 1f9iA1 PHE 28 HE2 -0.35 0.15 -0.20 -0.04 7.38 6.94 1f9iA1 PHE 28 HZ -0.41 -0.01 -0.22 -0.04 7.32 6.65 1f9iA1 GLY 29 H 0.24 0.60 0.28 -0.55 8.43 9.00 1f9iA1 GLY 29 HA2 0.03 -0.17 0.46 -0.51 4.01 3.81 1f9iA1 GLY 29 HA3 0.12 0.07 0.31 -0.51 4.01 3.99 1f9iA1 ALA 30 H -0.00 0.04 0.22 -0.55 8.40 8.11 1f9iA1 ALA 30 HA 0.35 0.27 0.88 -0.75 4.34 5.09 1f9iA1 ALA 30 HB3 0.25 0.01 -0.03 -0.04 1.41 1.60 1f9iA1 ILE 31 H 0.08 0.69 0.29 -0.55 8.25 8.77 1f9iA1 ILE 31 HA 0.02 0.22 0.91 -0.75 4.18 4.58 1f9iA1 ILE 31 HB -0.19 -0.02 0.17 -0.04 1.89 1.80 1f9iA1 ILE 31 HG12 -0.53 -0.01 -0.06 -0.04 1.49 0.84 1f9iA1 ILE 31 HG13 -0.19 -0.07 -0.27 -0.04 1.21 0.64 1f9iA1 ILE 31 HG23 -0.13 0.02 -0.05 -0.04 0.93 0.73 1f9iA1 ILE 31 HD13 -0.17 0.01 -0.11 -0.04 0.88 0.57 1f9iA1 GLN 32 H -0.01 0.43 0.27 -0.55 8.47 8.60 1f9iA1 GLN 32 HA -0.46 0.31 1.03 -0.75 4.36 4.48 1f9iA1 GLN 32 HB2 -0.93 0.01 -0.04 -0.04 2.15 1.15 1f9iA1 GLN 32 HB3 -0.31 -0.12 0.10 -0.04 2.02 1.64 1f9iA1 GLN 32 HG2 -0.50 0.05 -0.16 -0.04 2.40 1.74 1f9iA1 GLN 32 HG3 -1.44 0.02 -0.11 -0.04 2.39 0.82 1f9iA1 GLN 32 HE21 -0.29 0.03 -0.09 -0.04 6.97 6.58 1f9iA1 GLN 32 HE22 -0.56 -0.05 -0.12 -0.04 7.69 6.92 1f9iA1 LEU 33 H -0.16 0.76 0.36 -0.55 8.37 8.79 1f9iA1 LEU 33 HA -0.04 0.27 0.96 -0.75 4.35 4.79 1f9iA1 LEU 33 HB2 0.25 0.03 0.01 -0.04 1.64 1.89 1f9iA1 LEU 33 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 1f9iA1 LEU 33 HG -0.20 -0.01 -0.28 -0.04 1.64 1.11 1f9iA1 LEU 33 HD13 -0.58 -0.01 -0.12 -0.04 0.93 0.18 1f9iA1 LEU 33 HD23 -0.28 0.03 -0.30 -0.04 0.89 0.30 1f9iA1 ASP 34 H 0.05 0.49 0.26 -0.55 8.40 8.66 1f9iA1 ASP 34 HA 0.10 0.32 0.88 -0.75 4.63 5.17 1f9iA1 ASP 34 HB2 0.07 0.06 0.25 -0.04 2.71 3.05 1f9iA1 ASP 34 HB3 0.03 0.08 0.16 -0.04 2.70 2.93 1f9iA1 GLY 35 H 0.17 0.26 0.16 -0.55 8.43 8.48 1f9iA1 GLY 35 HA2 0.08 0.13 0.25 -0.51 4.01 3.97 1f9iA1 GLY 35 HA3 0.13 0.12 0.29 -0.51 4.01 4.05 1f9iA1 ASP 36 H 0.16 -0.03 -0.32 -0.55 8.40 7.67 1f9iA1 ASP 36 HA 0.20 0.28 0.78 -0.75 4.63 5.13 1f9iA1 ASP 36 HB2 0.10 -0.10 0.01 -0.04 2.71 2.68 1f9iA1 ASP 36 HB3 0.11 0.02 0.08 -0.04 2.70 2.87 1f9iA1 GLY 37 H 0.30 0.48 -0.32 -0.55 8.43 8.34 1f9iA1 GLY 37 HA2 0.04 0.10 0.25 -0.51 4.01 3.89 1f9iA1 GLY 37 HA3 0.23 0.12 0.88 -0.51 4.01 4.72 1f9iA1 ASN 38 H 0.08 -0.03 -0.10 -0.55 8.53 7.94 1f9iA1 ASN 38 HA -0.01 0.22 0.60 -0.75 4.76 4.82 1f9iA1 ASN 38 HB2 0.03 -0.11 0.04 -0.04 2.88 2.80 1f9iA1 ASN 38 HB3 0.00 0.16 -0.10 -0.04 2.79 2.81 1f9iA1 ASN 38 HD21 0.04 0.07 -0.06 -0.04 7.03 7.04 1f9iA1 ASN 38 HD22 0.04 -0.05 -0.02 -0.04 7.74 7.67 1f9iA1 ILE 39 H -0.02 0.65 0.27 -0.55 8.25 8.60 1f9iA1 ILE 39 HA -0.04 0.14 0.60 -0.75 4.18 4.13 1f9iA1 ILE 39 HB -0.01 0.06 0.24 -0.04 1.89 2.13 1f9iA1 ILE 39 HG12 0.00 -0.03 -0.05 -0.04 1.49 1.38 1f9iA1 ILE 39 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1f9iA1 ILE 39 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.74 1f9iA1 ILE 39 HD13 0.09 0.01 -0.12 -0.04 0.88 0.82 1f9iA1 LEU 40 H -0.05 0.81 0.52 -0.55 8.37 9.10 1f9iA1 LEU 40 HA -0.02 0.12 0.80 -0.75 4.35 4.50 1f9iA1 LEU 40 HB2 -0.12 -0.01 -0.05 -0.04 1.64 1.43 1f9iA1 LEU 40 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.51 1f9iA1 LEU 40 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 1f9iA1 LEU 40 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1f9iA1 LEU 40 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 1f9iA1 GLN 41 H -0.01 0.37 0.36 -0.55 8.47 8.64 1f9iA1 GLN 41 HA 0.08 0.19 0.72 -0.75 4.36 4.59 1f9iA1 GLN 41 HB2 0.07 -0.10 -0.00 -0.04 2.15 2.08 1f9iA1 GLN 41 HB3 0.15 -0.00 -0.00 -0.04 2.02 2.12 1f9iA1 GLN 41 HG2 0.05 0.00 0.01 -0.04 2.40 2.43 1f9iA1 GLN 41 HG3 -0.02 0.00 -0.39 -0.04 2.39 1.94 1f9iA1 GLN 41 HE21 0.37 0.14 -0.07 -0.04 6.97 7.37 1f9iA1 GLN 41 HE22 -0.13 -0.10 -0.10 -0.04 7.69 7.32 1f9iA1 PHE 42 H 0.19 0.25 0.05 -0.55 8.34 8.29 1f9iA1 PHE 42 HA 0.06 0.17 0.77 -0.75 4.62 4.87 1f9iA1 PHE 42 HB2 0.01 0.06 -0.28 -0.04 3.15 2.89 1f9iA1 PHE 42 HB3 0.02 -0.02 0.06 -0.04 3.06 3.08 1f9iA1 PHE 42 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.08 1f9iA1 PHE 42 HE2 0.07 0.05 -0.20 -0.04 7.38 7.25 1f9iA1 PHE 42 HZ 0.05 0.03 -0.23 -0.04 7.32 7.13 1f9iA1 ASN 43 H -0.12 0.39 0.28 -0.55 8.53 8.53 1f9iA1 ASN 43 HA 0.09 0.20 0.59 -0.75 4.76 4.89 1f9iA1 ASN 43 HB2 -0.00 0.02 -0.09 -0.04 2.88 2.76 1f9iA1 ASN 43 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 1f9iA1 ASN 43 HD21 -0.14 0.44 0.19 -0.04 7.03 7.48 1f9iA1 ASN 43 HD22 -0.12 0.51 0.17 -0.04 7.74 8.27 1f9iA1 ALA 44 H 0.02 0.22 0.24 -0.55 8.40 8.33 1f9iA1 ALA 44 HA 0.08 0.09 0.41 -0.75 4.34 4.16 1f9iA1 ALA 44 HB3 0.02 0.07 0.19 -0.04 1.41 1.65 1f9iA1 ALA 45 H -0.03 0.17 -0.07 -0.55 8.40 7.92 1f9iA1 ALA 45 HA 0.01 0.14 0.35 -0.75 4.34 4.08 1f9iA1 ALA 45 HB3 -0.04 0.10 -0.25 -0.04 1.41 1.18 1f9iA1 GLU 46 H -0.07 0.05 -0.30 -0.55 8.60 7.73 1f9iA1 GLU 46 HA 0.00 0.07 0.48 -0.75 4.29 4.09 1f9iA1 GLU 46 HB2 -0.24 -0.22 0.09 -0.04 2.09 1.68 1f9iA1 GLU 46 HB3 -0.67 0.16 0.06 -0.04 1.99 1.49 1f9iA1 GLU 46 HG2 -0.98 0.01 -0.14 -0.04 2.34 1.19 1f9iA1 GLU 46 HG3 -0.29 0.04 -0.28 -0.04 2.34 1.77 1f9iA1 GLY 47 H 0.10 0.42 -0.12 -0.55 8.43 8.28 1f9iA1 GLY 47 HA2 0.31 -0.04 0.39 -0.51 4.01 4.15 1f9iA1 GLY 47 HA3 0.21 0.12 0.31 -0.51 4.01 4.14 1f9iA1 ASP 48 H 0.07 0.37 -0.36 -0.55 8.40 7.93 1f9iA1 ASP 48 HA 0.06 0.06 0.49 -0.75 4.63 4.49 1f9iA1 ASP 48 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 1f9iA1 ASP 48 HB3 0.04 -0.03 0.02 -0.04 2.70 2.69 1f9iA1 ILE 49 H 0.08 0.35 -0.15 -0.55 8.25 7.98 1f9iA1 ILE 49 HA 0.08 0.06 0.52 -0.75 4.18 4.08 1f9iA1 ILE 49 HB 0.13 0.05 0.14 -0.04 1.89 2.17 1f9iA1 ILE 49 HG12 0.06 -0.04 0.01 -0.04 1.49 1.49 1f9iA1 ILE 49 HG13 0.06 0.21 0.08 -0.04 1.21 1.53 1f9iA1 ILE 49 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 1f9iA1 ILE 49 HD13 0.09 -0.06 -0.08 -0.04 0.88 0.78 1f9iA1 THR 50 H 0.14 0.38 -0.09 -0.55 8.28 8.17 1f9iA1 THR 50 HA 0.15 0.28 0.85 -0.75 4.39 4.91 1f9iA1 THR 50 HB 0.12 0.01 0.02 -0.04 4.32 4.43 1f9iA1 THR 50 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.27 1f9iA1 GLY 51 H 0.11 0.47 -0.09 -0.55 8.43 8.38 1f9iA1 GLY 51 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 1f9iA1 GLY 51 HA3 0.05 0.09 0.46 -0.51 4.01 4.09 1f9iA1 ARG 52 H 0.14 -0.01 -0.35 -0.55 8.46 7.69 1f9iA1 ARG 52 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1f9iA1 ARG 52 HB2 0.17 -0.07 -0.09 -0.04 1.90 1.88 1f9iA1 ARG 52 HB3 -0.24 -0.02 -0.15 -0.04 1.80 1.34 1f9iA1 ARG 52 HG2 -0.04 -0.04 -0.09 -0.04 1.67 1.46 1f9iA1 ARG 52 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.53 1f9iA1 ARG 52 HD2 0.02 0.03 -0.26 -0.04 3.22 2.97 1f9iA1 ARG 52 HD3 0.08 -0.05 -0.17 -0.04 3.22 3.04 1f9iA1 ASP 53 H -0.07 0.16 0.12 -0.55 8.40 8.06 1f9iA1 ASP 53 HA 0.02 0.21 0.72 -0.75 4.63 4.82 1f9iA1 ASP 53 HB2 -0.02 0.13 0.09 -0.04 2.71 2.87 1f9iA1 ASP 53 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.72 1f9iA1 PRO 54 HA -0.29 0.03 0.20 -0.51 4.44 3.87 1f9iA1 PRO 54 HB2 0.08 -0.04 0.11 -0.04 2.28 2.39 1f9iA1 PRO 54 HB3 0.24 0.33 0.13 -0.04 2.02 2.67 1f9iA1 PRO 54 HG2 0.13 -0.00 0.00 -0.04 2.03 2.12 1f9iA1 PRO 54 HG3 0.36 0.09 -0.14 -0.04 2.03 2.30 1f9iA1 PRO 54 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1f9iA1 PRO 54 HD3 0.13 0.38 0.22 -0.04 3.65 4.34 1f9iA1 LYS 55 H -0.02 0.14 -0.14 -0.55 8.42 7.85 1f9iA1 LYS 55 HA -0.03 0.08 0.36 -0.75 4.32 3.97 1f9iA1 LYS 55 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 1f9iA1 LYS 55 HB3 -0.01 0.06 0.09 -0.04 1.79 1.88 1f9iA1 LYS 55 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1f9iA1 LYS 55 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1f9iA1 LYS 55 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1f9iA1 LYS 55 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1f9iA1 LYS 55 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1f9iA1 LYS 55 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1f9iA1 GLN 56 H -0.09 0.31 -0.44 -0.55 8.47 7.70 1f9iA1 GLN 56 HA -0.06 0.17 0.76 -0.75 4.36 4.48 1f9iA1 GLN 56 HB2 -0.10 0.05 0.09 -0.04 2.15 2.16 1f9iA1 GLN 56 HB3 -0.07 0.00 0.07 -0.04 2.02 1.98 1f9iA1 GLN 56 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 1f9iA1 GLN 56 HG3 -0.05 -0.13 -0.08 -0.04 2.39 2.09 1f9iA1 GLN 56 HE21 -0.04 0.03 0.02 -0.04 6.97 6.94 1f9iA1 GLN 56 HE22 -0.06 0.00 0.03 -0.04 7.69 7.63 1f9iA1 VAL 57 H -0.22 0.31 -0.15 -0.55 8.24 7.63 1f9iA1 VAL 57 HA -0.14 0.18 0.82 -0.75 4.13 4.23 1f9iA1 VAL 57 HB -0.26 -0.09 -0.03 -0.04 2.12 1.70 1f9iA1 VAL 57 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.51 1f9iA1 VAL 57 HG23 -1.04 0.01 -0.14 -0.04 0.95 -0.26 1f9iA1 ILE 58 H -0.12 0.36 -0.00 -0.55 8.25 7.94 1f9iA1 ILE 58 HA -0.03 -0.03 0.44 -0.75 4.18 3.81 1f9iA1 ILE 58 HB -0.02 0.01 0.07 -0.04 1.89 1.91 1f9iA1 ILE 58 HG12 0.05 -0.09 -0.41 -0.04 1.49 1.00 1f9iA1 ILE 58 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 1f9iA1 ILE 58 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1f9iA1 ILE 58 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 1f9iA1 GLY 59 H -0.02 0.57 0.35 -0.55 8.43 8.79 1f9iA1 GLY 59 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.80 1f9iA1 GLY 59 HA3 -0.02 0.14 0.67 -0.51 4.01 4.29 1f9iA1 LYS 60 H -0.05 0.60 -0.24 -0.55 8.42 8.18 1f9iA1 LYS 60 HA -0.04 0.11 0.69 -0.75 4.32 4.32 1f9iA1 LYS 60 HB2 -0.07 0.08 0.04 -0.04 1.87 1.88 1f9iA1 LYS 60 HB3 -0.07 -0.11 0.05 -0.04 1.79 1.63 1f9iA1 LYS 60 HG2 -0.05 -0.04 -0.06 -0.04 1.46 1.27 1f9iA1 LYS 60 HG3 -0.06 0.13 -0.15 -0.04 1.46 1.34 1f9iA1 LYS 60 HD2 -0.09 0.03 0.07 -0.04 1.69 1.66 1f9iA1 LYS 60 HD3 -0.07 -0.09 -0.04 -0.04 1.68 1.44 1f9iA1 LYS 60 HE2 -0.06 0.00 0.02 -0.04 2.99 2.91 1f9iA1 LYS 60 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.81 1f9iA1 ASN 61 H -0.05 0.18 0.14 -0.55 8.53 8.25 1f9iA1 ASN 61 HA -0.03 0.19 0.70 -0.75 4.76 4.86 1f9iA1 ASN 61 HB2 -0.02 0.11 0.02 -0.04 2.88 2.95 1f9iA1 ASN 61 HB3 -0.06 -0.08 0.12 -0.04 2.79 2.73 1f9iA1 ASN 61 HD21 0.10 0.55 -0.07 -0.04 7.03 7.57 1f9iA1 ASN 61 HD22 0.04 -0.04 -0.26 -0.04 7.74 7.43 1f9iA1 PHE 62 H -0.09 0.82 0.28 -0.55 8.34 8.81 1f9iA1 PHE 62 HA -0.32 0.02 0.34 -0.75 4.62 3.90 1f9iA1 PHE 62 HB2 -0.40 0.08 0.09 -0.04 3.15 2.88 1f9iA1 PHE 62 HB3 -1.06 0.01 0.13 -0.04 3.06 2.10 1f9iA1 PHE 62 HD2 -1.10 0.00 -0.13 -0.04 7.28 6.01 1f9iA1 PHE 62 HE2 -0.46 0.01 -0.13 -0.04 7.38 6.76 1f9iA1 PHE 62 HZ -0.39 0.02 -0.13 -0.04 7.32 6.78 1f9iA1 PHE 63 H -0.32 0.13 -0.12 -0.55 8.34 7.48 1f9iA1 PHE 63 HA -0.49 0.20 0.31 -0.75 4.62 3.89 1f9iA1 PHE 63 HB2 -0.70 0.03 -0.01 -0.04 3.15 2.43 1f9iA1 PHE 63 HB3 -0.89 0.02 -0.05 -0.04 3.06 2.10 1f9iA1 PHE 63 HD2 -0.37 0.06 -0.10 -0.04 7.28 6.84 1f9iA1 PHE 63 HE2 -0.58 0.02 -0.12 -0.04 7.38 6.66 1f9iA1 PHE 63 HZ -0.46 0.03 -0.12 -0.04 7.32 6.72 1f9iA1 LYS 64 H -0.13 -0.03 -0.27 -0.55 8.42 7.42 1f9iA1 LYS 64 HA -0.11 0.20 0.62 -0.75 4.32 4.27 1f9iA1 LYS 64 HB2 -0.05 -0.01 0.01 -0.04 1.87 1.78 1f9iA1 LYS 64 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.65 1f9iA1 LYS 64 HG2 -0.05 0.03 -0.19 -0.04 1.46 1.21 1f9iA1 LYS 64 HG3 -0.05 0.04 0.03 -0.04 1.46 1.44 1f9iA1 LYS 64 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 1f9iA1 LYS 64 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1f9iA1 LYS 64 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1f9iA1 LYS 64 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 1f9iA1 ASP 65 H -0.18 0.29 -0.15 -0.55 8.40 7.82 1f9iA1 ASP 65 HA -0.11 0.20 0.67 -0.75 4.63 4.64 1f9iA1 ASP 65 HB2 -0.10 0.06 0.16 -0.04 2.71 2.79 1f9iA1 ASP 65 HB3 -0.07 0.05 0.00 -0.04 2.70 2.64 1f9iA1 VAL 66 H -0.23 0.29 0.10 -0.55 8.24 7.85 1f9iA1 VAL 66 HA -0.10 0.13 0.36 -0.75 4.13 3.76 1f9iA1 VAL 66 HB -0.29 -0.04 0.07 -0.04 2.12 1.82 1f9iA1 VAL 66 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 1f9iA1 VAL 66 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 1f9iA1 ALA 67 H -0.59 0.46 -0.10 -0.55 8.40 7.63 1f9iA1 ALA 67 HA -0.43 0.15 0.79 -0.75 4.34 4.09 1f9iA1 ALA 67 HB3 -1.41 0.00 -0.02 -0.04 1.41 -0.06 1f9iA1 PRO 68 HA -0.26 0.25 0.36 -0.51 4.44 4.28 1f9iA1 PRO 68 HB2 -0.32 0.01 0.00 -0.04 2.28 1.93 1f9iA1 PRO 68 HB3 -0.35 0.15 0.02 -0.04 2.02 1.80 1f9iA1 PRO 68 HG2 -1.04 -0.07 0.00 -0.04 2.03 0.88 1f9iA1 PRO 68 HG3 -1.35 0.10 -0.02 -0.04 2.03 0.72 1f9iA1 PRO 68 HD2 -0.70 0.19 -0.08 -0.04 3.68 3.05 1f9iA1 PRO 68 HD3 -0.56 0.28 -0.49 -0.04 3.65 2.84 1f9iA1 CYS 69 H -0.24 0.10 -0.36 -0.55 8.50 7.45 1f9iA1 CYS 69 HA 0.02 0.14 0.38 -0.75 4.58 4.36 1f9iA1 CYS 69 HB2 0.14 0.07 0.11 -0.04 2.97 3.25 1f9iA1 CYS 69 HB3 0.06 -0.03 0.05 -0.04 2.97 3.00 1f9iA1 THR 70 H -0.21 0.56 -0.42 -0.55 8.28 7.66 1f9iA1 THR 70 HA 0.05 0.13 0.72 -0.75 4.39 4.54 1f9iA1 THR 70 HB -1.14 -0.14 0.07 -0.04 4.32 3.07 1f9iA1 THR 70 HG23 -0.56 -0.01 -0.12 -0.04 1.22 0.49 1f9iA1 ASP 71 H -0.03 0.55 -0.25 -0.55 8.40 8.12 1f9iA1 ASP 71 HA 0.16 -0.08 0.69 -0.75 4.63 4.65 1f9iA1 ASP 71 HB2 -0.06 0.16 0.17 -0.04 2.71 2.94 1f9iA1 ASP 71 HB3 -0.02 0.20 0.32 -0.04 2.70 3.16 1f9iA1 SER 72 H 0.22 0.27 0.26 -0.55 8.46 8.66 1f9iA1 SER 72 HA 0.10 0.22 0.65 -0.75 4.49 4.71 1f9iA1 SER 72 HB2 0.15 0.00 0.05 -0.04 3.95 4.11 1f9iA1 SER 72 HB3 0.18 0.00 -0.36 -0.04 3.93 3.71 1f9iA1 PRO 73 HA -0.02 0.02 0.52 -0.51 4.44 4.45 1f9iA1 PRO 73 HB2 0.02 0.07 0.02 -0.04 2.28 2.34 1f9iA1 PRO 73 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 1f9iA1 PRO 73 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 1f9iA1 PRO 73 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1f9iA1 PRO 73 HD2 0.06 0.15 0.21 -0.04 3.68 4.06 1f9iA1 PRO 73 HD3 0.05 0.20 0.18 -0.04 3.65 4.04 1f9iA1 GLU 74 H 0.12 0.12 -0.29 -0.55 8.60 8.01 1f9iA1 GLU 74 HA -0.04 0.13 0.33 -0.75 4.29 3.95 1f9iA1 GLU 74 HB2 0.30 -0.00 0.01 -0.04 2.09 2.36 1f9iA1 GLU 74 HB3 0.21 0.00 0.03 -0.04 1.99 2.20 1f9iA1 GLU 74 HG2 0.09 0.05 0.02 -0.04 2.34 2.45 1f9iA1 GLU 74 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1f9iA1 PHE 75 H 0.21 0.17 -0.40 -0.55 8.34 7.77 1f9iA1 PHE 75 HA -0.08 0.18 0.79 -0.75 4.62 4.74 1f9iA1 PHE 75 HB2 -0.36 0.01 -0.18 -0.04 3.15 2.58 1f9iA1 PHE 75 HB3 0.05 0.17 0.24 -0.04 3.06 3.48 1f9iA1 PHE 75 HD2 -0.36 -0.00 -0.28 -0.04 7.28 6.60 1f9iA1 PHE 75 HE2 0.36 -0.01 -0.15 -0.04 7.38 7.53 1f9iA1 PHE 75 HZ 0.28 -0.02 -0.14 -0.04 7.32 7.40 1f9iA1 TYR 76 H 0.36 0.59 0.36 -0.55 8.29 9.04 1f9iA1 TYR 76 HA -0.42 0.00 0.49 -0.75 4.56 3.87 1f9iA1 TYR 76 HB2 -0.26 0.16 0.22 -0.04 3.06 3.13 1f9iA1 TYR 76 HB3 -0.12 -0.05 0.24 -0.04 2.98 3.01 1f9iA1 TYR 76 HD2 -0.65 -0.03 0.00 -0.04 7.15 6.42 1f9iA1 TYR 76 HE2 -0.10 0.05 -0.08 -0.04 6.85 6.68 1f9iA1 GLY 77 H 0.03 0.45 -0.08 -0.55 8.43 8.28 1f9iA1 GLY 77 HA2 -0.23 0.01 0.33 -0.51 4.01 3.61 1f9iA1 GLY 77 HA3 -0.08 0.10 0.35 -0.51 4.01 3.87 1f9iA1 LYS 78 H -0.01 0.23 -0.39 -0.55 8.42 7.69 1f9iA1 LYS 78 HA -0.05 0.04 0.45 -0.75 4.32 4.01 1f9iA1 LYS 78 HB2 -0.05 0.16 0.03 -0.04 1.87 1.96 1f9iA1 LYS 78 HB3 -0.02 -0.07 -0.07 -0.04 1.79 1.59 1f9iA1 LYS 78 HG2 -0.11 -0.05 -0.01 -0.04 1.46 1.25 1f9iA1 LYS 78 HG3 -0.16 0.07 -0.07 -0.04 1.46 1.26 1f9iA1 LYS 78 HD2 -0.82 0.10 0.01 -0.04 1.69 0.93 1f9iA1 LYS 78 HD3 -0.23 -0.09 -0.04 -0.04 1.68 1.28 1f9iA1 LYS 78 HE2 -0.82 0.07 0.05 -0.04 2.99 2.25 1f9iA1 LYS 78 HE3 -0.23 -0.06 -0.01 -0.04 2.99 2.64 1f9iA1 PHE 79 H 0.23 0.54 -0.12 -0.55 8.34 8.43 1f9iA1 PHE 79 HA 0.00 -0.00 0.39 -0.75 4.62 4.26 1f9iA1 PHE 79 HB2 0.29 -0.01 0.02 -0.04 3.15 3.41 1f9iA1 PHE 79 HB3 0.00 0.11 0.17 -0.04 3.06 3.30 1f9iA1 PHE 79 HD2 0.09 0.02 -0.18 -0.04 7.28 7.18 1f9iA1 PHE 79 HE2 0.12 0.03 -0.27 -0.04 7.38 7.22 1f9iA1 PHE 79 HZ 0.08 0.21 -0.16 -0.04 7.32 7.40 1f9iA1 LYS 80 H -0.03 0.71 -0.10 -0.55 8.42 8.44 1f9iA1 LYS 80 HA -0.22 0.04 0.30 -0.75 4.32 3.68 1f9iA1 LYS 80 HB2 -0.17 -0.02 0.05 -0.04 1.87 1.69 1f9iA1 LYS 80 HB3 -0.26 -0.01 0.06 -0.04 1.79 1.53 1f9iA1 LYS 80 HG2 -0.49 -0.07 -0.05 -0.04 1.46 0.81 1f9iA1 LYS 80 HG3 -0.29 0.12 0.11 -0.04 1.46 1.36 1f9iA1 LYS 80 HD2 -0.15 0.03 -0.47 -0.04 1.69 1.05 1f9iA1 LYS 80 HD3 -0.17 -0.04 -0.09 -0.04 1.68 1.34 1f9iA1 LYS 80 HE2 -0.18 -0.07 -0.02 -0.04 2.99 2.68 1f9iA1 LYS 80 HE3 -0.14 0.17 0.06 -0.04 2.99 3.03 1f9iA1 GLU 81 H -0.13 0.50 -0.24 -0.55 8.60 8.19 1f9iA1 GLU 81 HA -0.10 0.00 0.52 -0.75 4.29 3.95 1f9iA1 GLU 81 HB2 -0.08 0.05 0.14 -0.04 2.09 2.15 1f9iA1 GLU 81 HB3 -0.07 0.09 0.13 -0.04 1.99 2.10 1f9iA1 GLU 81 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.26 1f9iA1 GLU 81 HG3 -0.05 -0.03 0.00 -0.04 2.34 2.22 1f9iA1 GLY 82 H -0.17 0.53 -0.22 -0.55 8.43 8.02 1f9iA1 GLY 82 HA2 -0.08 0.18 0.59 -0.51 4.01 4.19 1f9iA1 GLY 82 HA3 -0.15 -0.03 0.31 -0.51 4.01 3.64 1f9iA1 VAL 83 H -0.53 0.57 -0.10 -0.55 8.24 7.63 1f9iA1 VAL 83 HA -0.45 0.00 0.34 -0.75 4.13 3.27 1f9iA1 VAL 83 HB -0.41 0.08 0.15 -0.04 2.12 1.90 1f9iA1 VAL 83 HG13 -0.13 0.02 -0.05 -0.04 0.97 0.76 1f9iA1 VAL 83 HG23 -1.61 0.06 -0.05 -0.04 0.95 -0.69 1f9iA1 ALA 84 H -0.17 0.56 -0.18 -0.55 8.40 8.06 1f9iA1 ALA 84 HA -0.06 -0.02 0.38 -0.75 4.34 3.88 1f9iA1 ALA 84 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.41 1f9iA1 SER 85 H -0.07 0.42 -0.22 -0.55 8.46 8.04 1f9iA1 SER 85 HA -0.02 0.06 0.52 -0.75 4.49 4.30 1f9iA1 SER 85 HB2 -0.02 0.04 0.11 -0.04 3.95 4.03 1f9iA1 SER 85 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 1f9iA1 GLY 86 H -0.01 0.40 -0.29 -0.55 8.43 7.98 1f9iA1 GLY 86 HA2 0.08 0.03 0.30 -0.51 4.01 3.91 1f9iA1 GLY 86 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 1f9iA1 ASN 87 H 0.02 0.34 -0.00 -0.55 8.53 8.34 1f9iA1 ASN 87 HA 0.06 0.10 0.49 -0.75 4.76 4.65 1f9iA1 ASN 87 HB2 0.03 -0.09 0.02 -0.04 2.88 2.81 1f9iA1 ASN 87 HB3 0.03 0.14 0.05 -0.04 2.79 2.97 1f9iA1 ASN 87 HD21 0.00 -0.01 -0.15 -0.04 7.03 6.83 1f9iA1 ASN 87 HD22 0.01 0.14 -0.64 -0.04 7.74 7.21 1f9iA1 LEU 88 H 0.08 0.24 0.14 -0.55 8.37 8.28 1f9iA1 LEU 88 HA 0.04 0.09 0.64 -0.75 4.35 4.37 1f9iA1 LEU 88 HB2 0.02 0.09 -0.35 -0.04 1.64 1.35 1f9iA1 LEU 88 HB3 0.16 -0.13 -0.07 -0.04 1.64 1.56 1f9iA1 LEU 88 HG 0.10 0.05 -0.46 -0.04 1.64 1.29 1f9iA1 LEU 88 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1f9iA1 LEU 88 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1f9iA1 ASN 89 H 0.08 0.22 -0.05 -0.55 8.53 8.24 1f9iA1 ASN 89 HA 0.14 0.26 0.73 -0.75 4.76 5.14 1f9iA1 ASN 89 HB2 0.10 0.08 -0.04 -0.04 2.88 2.98 1f9iA1 ASN 89 HB3 0.08 -0.02 0.11 -0.04 2.79 2.93 1f9iA1 ASN 89 HD21 0.09 -0.01 0.00 -0.04 7.03 7.08 1f9iA1 ASN 89 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 1f9iA1 THR 90 H 0.21 0.65 0.32 -0.55 8.28 8.91 1f9iA1 THR 90 HA 0.14 0.13 0.88 -0.75 4.39 4.79 1f9iA1 THR 90 HB 0.11 0.00 -0.17 -0.04 4.32 4.22 1f9iA1 THR 90 HG23 0.23 -0.01 -0.06 -0.04 1.22 1.34 1f9iA1 MET 91 H 0.16 0.27 0.23 -0.55 8.47 8.58 1f9iA1 MET 91 HA 0.05 0.41 1.17 -0.75 4.52 5.40 1f9iA1 MET 91 HB2 -0.13 -0.04 -0.09 -0.04 2.15 1.85 1f9iA1 MET 91 HB3 0.00 -0.02 0.10 -0.04 2.03 2.07 1f9iA1 MET 91 HG2 0.05 -0.02 -0.17 -0.04 2.63 2.45 1f9iA1 MET 91 HG3 0.05 0.07 -0.07 -0.04 2.56 2.57 1f9iA1 MET 91 HE3 -0.51 -0.01 -0.08 -0.04 2.10 1.46 1f9iA1 PHE 92 H -0.27 0.69 0.40 -0.55 8.34 8.61 1f9iA1 PHE 92 HA 0.05 0.07 0.82 -0.75 4.62 4.80 1f9iA1 PHE 92 HB2 0.08 0.07 0.10 -0.04 3.15 3.36 1f9iA1 PHE 92 HB3 0.04 0.05 -0.12 -0.04 3.06 2.99 1f9iA1 PHE 92 HD2 0.09 0.07 -0.36 -0.04 7.28 7.05 1f9iA1 PHE 92 HE2 -0.27 -0.05 -0.13 -0.04 7.38 6.88 1f9iA1 PHE 92 HZ -1.46 -0.08 -0.06 -0.04 7.32 5.69 1f9iA1 GLU 93 H 0.17 0.11 0.22 -0.55 8.60 8.56 1f9iA1 GLU 93 HA 0.01 0.23 1.12 -0.75 4.29 4.91 1f9iA1 GLU 93 HB2 0.08 -0.04 0.14 -0.04 2.09 2.22 1f9iA1 GLU 93 HB3 0.03 0.05 0.14 -0.04 1.99 2.18 1f9iA1 GLU 93 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1f9iA1 GLU 93 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 1f9iA1 TYR 94 H 0.07 0.64 0.42 -0.55 8.29 8.87 1f9iA1 TYR 94 HA 0.16 0.08 0.61 -0.75 4.56 4.67 1f9iA1 TYR 94 HB2 0.33 0.05 -0.46 -0.04 3.06 2.93 1f9iA1 TYR 94 HB3 0.06 -0.03 -0.20 -0.04 2.98 2.77 1f9iA1 TYR 94 HD2 0.48 0.06 -0.20 -0.04 7.15 7.44 1f9iA1 TYR 94 HE2 0.28 -0.03 -0.19 -0.04 6.85 6.87 1f9iA1 THR 95 H -0.40 0.21 0.11 -0.55 8.28 7.66 1f9iA1 THR 95 HA -0.03 0.31 0.99 -0.75 4.39 4.91 1f9iA1 THR 95 HB -0.08 -0.02 0.06 -0.04 4.32 4.25 1f9iA1 THR 95 HG23 0.04 0.00 -0.34 -0.04 1.22 0.88 1f9iA1 PHE 96 H 0.11 0.72 0.24 -0.55 8.34 8.86 1f9iA1 PHE 96 HA 0.18 0.03 0.77 -0.75 4.62 4.84 1f9iA1 PHE 96 HB2 0.13 0.12 0.16 -0.04 3.15 3.52 1f9iA1 PHE 96 HB3 0.13 0.02 -0.02 -0.04 3.06 3.14 1f9iA1 PHE 96 HD2 0.26 0.06 -0.23 -0.04 7.28 7.34 1f9iA1 PHE 96 HE2 0.26 -0.02 -0.18 -0.04 7.38 7.40 1f9iA1 PHE 96 HZ 0.38 -0.02 -0.18 -0.04 7.32 7.46 1f9iA1 ASP 97 H 0.22 0.03 0.11 -0.55 8.40 8.22 1f9iA1 ASP 97 HA 0.12 0.31 0.68 -0.75 4.63 4.99 1f9iA1 ASP 97 HB2 0.08 0.03 0.11 -0.04 2.71 2.90 1f9iA1 ASP 97 HB3 0.09 -0.03 -0.31 -0.04 2.70 2.41 1f9iA1 TYR 98 H 0.19 0.04 0.04 -0.55 8.29 8.01 1f9iA1 TYR 98 HA -0.00 0.10 0.79 -0.75 4.56 4.70 1f9iA1 TYR 98 HB2 -0.04 -0.15 0.09 -0.04 3.06 2.91 1f9iA1 TYR 98 HB3 -0.08 0.06 0.19 -0.04 2.98 3.11 1f9iA1 TYR 98 HD2 -0.07 0.08 0.04 -0.04 7.15 7.16 1f9iA1 TYR 98 HE2 -0.06 0.04 0.01 -0.04 6.85 6.80 1f9iA1 GLN 99 H -0.15 0.15 0.19 -0.55 8.47 8.12 1f9iA1 GLN 99 HA -0.18 -0.01 0.31 -0.75 4.36 3.73 1f9iA1 GLN 99 HB2 -0.44 0.16 -0.08 -0.04 2.15 1.75 1f9iA1 GLN 99 HB3 -0.25 -0.01 0.17 -0.04 2.02 1.89 1f9iA1 GLN 99 HG2 -1.35 -0.09 -0.09 -0.04 2.40 0.83 1f9iA1 GLN 99 HG3 -0.68 0.03 -0.03 -0.04 2.39 1.66 1f9iA1 GLN 99 HE21 -0.11 -0.02 0.02 -0.04 6.97 6.82 1f9iA1 GLN 99 HE22 -0.19 0.01 0.01 -0.04 7.69 7.48 1f9iA1 MET 100 H -0.02 0.28 -0.30 -0.55 8.47 7.88 1f9iA1 MET 100 HA -0.00 0.05 0.55 -0.75 4.52 4.36 1f9iA1 MET 100 HB2 0.05 0.03 -0.04 -0.04 2.15 2.15 1f9iA1 MET 100 HB3 0.01 0.18 -0.34 -0.04 2.03 1.84 1f9iA1 MET 100 HG2 0.07 -0.26 -0.75 -0.04 2.63 1.64 1f9iA1 MET 100 HG3 0.10 0.25 -0.62 -0.04 2.56 2.24 1f9iA1 MET 100 HE3 0.19 0.04 -0.05 -0.04 2.10 2.23 1f9iA1 THR 101 H 0.02 0.12 0.07 -0.55 8.28 7.95 1f9iA1 THR 101 HA 0.03 0.04 0.52 -0.75 4.39 4.23 1f9iA1 THR 101 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1f9iA1 THR 101 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 1f9iA1 PRO 102 HA 0.09 0.26 0.44 -0.51 4.44 4.72 1f9iA1 PRO 102 HB2 0.03 -0.04 0.07 -0.04 2.28 2.31 1f9iA1 PRO 102 HB3 0.04 -0.03 -0.02 -0.04 2.02 1.97 1f9iA1 PRO 102 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1f9iA1 PRO 102 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1f9iA1 PRO 102 HD2 0.03 0.04 0.22 -0.04 3.68 3.92 1f9iA1 PRO 102 HD3 0.03 0.19 0.31 -0.04 3.65 4.14 1f9iA1 THR 103 H 0.11 0.49 0.27 -0.55 8.28 8.61 1f9iA1 THR 103 HA 0.04 0.11 0.94 -0.75 4.39 4.71 1f9iA1 THR 103 HB 0.15 -0.09 0.18 -0.04 4.32 4.51 1f9iA1 THR 103 HG23 0.05 0.01 -0.06 -0.04 1.22 1.19 1f9iA1 LYS 104 H -0.00 0.19 0.17 -0.55 8.42 8.22 1f9iA1 LYS 104 HA -0.05 0.18 0.89 -0.75 4.32 4.58 1f9iA1 LYS 104 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 1f9iA1 LYS 104 HB3 -0.02 0.04 0.14 -0.04 1.79 1.91 1f9iA1 LYS 104 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1f9iA1 LYS 104 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.40 1f9iA1 LYS 104 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1f9iA1 LYS 104 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1f9iA1 LYS 104 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1f9iA1 LYS 104 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1f9iA1 VAL 105 H -0.12 0.72 0.50 -0.55 8.24 8.79 1f9iA1 VAL 105 HA -0.10 0.14 1.02 -0.75 4.13 4.43 1f9iA1 VAL 105 HB -0.13 0.05 0.02 -0.04 2.12 2.02 1f9iA1 VAL 105 HG13 -0.10 -0.00 -0.37 -0.04 0.97 0.45 1f9iA1 VAL 105 HG23 -0.65 -0.00 -0.18 -0.04 0.95 0.07 1f9iA1 LYS 106 H -0.16 0.69 0.28 -0.55 8.42 8.68 1f9iA1 LYS 106 HA -0.08 0.13 0.86 -0.75 4.32 4.48 1f9iA1 LYS 106 HB2 -0.14 -0.01 -0.04 -0.04 1.87 1.65 1f9iA1 LYS 106 HB3 -0.36 -0.04 0.03 -0.04 1.79 1.37 1f9iA1 LYS 106 HG2 0.13 0.05 -0.25 -0.04 1.46 1.34 1f9iA1 LYS 106 HG3 -0.01 -0.03 -0.13 -0.04 1.46 1.25 1f9iA1 LYS 106 HD2 -0.03 -0.02 -0.14 -0.04 1.69 1.46 1f9iA1 LYS 106 HD3 0.09 0.00 -0.13 -0.04 1.68 1.60 1f9iA1 LYS 106 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1f9iA1 LYS 106 HE3 -0.11 0.01 -0.08 -0.04 2.99 2.77 1f9iA1 VAL 107 H -0.22 0.78 0.32 -0.55 8.24 8.56 1f9iA1 VAL 107 HA 0.11 0.37 1.04 -0.75 4.13 4.89 1f9iA1 VAL 107 HB -1.33 0.08 0.12 -0.04 2.12 0.94 1f9iA1 VAL 107 HG13 -0.32 -0.02 -0.18 -0.04 0.97 0.41 1f9iA1 VAL 107 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 1f9iA1 HIS 108 H 0.20 0.64 0.29 -0.55 8.41 8.99 1f9iA1 HIS 108 HA -0.06 0.31 1.01 -0.75 4.63 5.14 1f9iA1 HIS 108 HB2 -0.36 -0.00 -0.10 -0.04 3.26 2.76 1f9iA1 HIS 108 HB3 -0.29 -0.11 0.11 -0.04 3.20 2.87 1f9iA1 HIS 108 HD2 0.01 0.20 -0.19 -0.04 6.97 6.95 1f9iA1 HIS 108 HE1 -0.11 0.04 -0.15 -0.04 7.75 7.49 1f9iA1 MET 109 H 0.14 0.70 0.31 -0.55 8.47 9.07 1f9iA1 MET 109 HA -0.04 0.36 1.12 -0.75 4.52 5.21 1f9iA1 MET 109 HB2 0.18 -0.03 0.10 -0.04 2.15 2.36 1f9iA1 MET 109 HB3 0.19 0.01 -0.05 -0.04 2.03 2.13 1f9iA1 MET 109 HG2 0.12 0.03 0.04 -0.04 2.63 2.79 1f9iA1 MET 109 HG3 0.04 -0.04 -0.12 -0.04 2.56 2.40 1f9iA1 MET 109 HE3 0.24 0.03 -0.12 -0.04 2.10 2.20 1f9iA1 LYS 110 H -0.00 0.55 0.24 -0.55 8.42 8.66 1f9iA1 LYS 110 HA 0.06 0.35 0.78 -0.75 4.32 4.75 1f9iA1 LYS 110 HB2 -0.37 -0.04 -0.28 -0.04 1.87 1.14 1f9iA1 LYS 110 HB3 0.09 -0.11 -0.06 -0.04 1.79 1.67 1f9iA1 LYS 110 HG2 0.12 0.21 -0.08 -0.04 1.46 1.68 1f9iA1 LYS 110 HG3 0.08 0.18 0.29 -0.04 1.46 1.96 1f9iA1 LYS 110 HD2 0.12 -0.03 -0.03 -0.04 1.69 1.72 1f9iA1 LYS 110 HD3 0.09 -0.19 -0.05 -0.04 1.68 1.49 1f9iA1 LYS 110 HE2 0.08 0.05 0.04 -0.04 2.99 3.11 1f9iA1 LYS 110 HE3 0.10 0.01 0.06 -0.04 2.99 3.12 1f9iA1 LYS 111 H 0.11 0.50 0.29 -0.55 8.42 8.77 1f9iA1 LYS 111 HA -0.05 -0.02 0.60 -0.75 4.32 4.11 1f9iA1 LYS 111 HB2 0.14 -0.11 0.07 -0.04 1.87 1.94 1f9iA1 LYS 111 HB3 0.03 -0.04 0.15 -0.04 1.79 1.90 1f9iA1 LYS 111 HG2 -0.16 0.33 -0.07 -0.04 1.46 1.52 1f9iA1 LYS 111 HG3 -0.62 0.01 0.07 -0.04 1.46 0.88 1f9iA1 LYS 111 HD2 0.12 -0.16 -0.34 -0.04 1.69 1.27 1f9iA1 LYS 111 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1f9iA1 LYS 111 HE2 -0.19 -0.05 0.05 -0.04 2.99 2.76 1f9iA1 LYS 111 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1f9iA1 ALA 112 H -0.33 0.61 0.31 -0.55 8.40 8.43 1f9iA1 ALA 112 HA 0.33 -0.02 0.49 -0.75 4.34 4.39 1f9iA1 ALA 112 HB3 -0.30 -0.04 -0.05 -0.04 1.41 0.98 1f9iA1 LEU 113 H 0.17 0.09 0.12 -0.55 8.37 8.21 1f9iA1 LEU 113 HA 0.03 0.15 0.49 -0.75 4.35 4.26 1f9iA1 LEU 113 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.61 1f9iA1 LEU 113 HB3 0.08 -0.03 0.11 -0.04 1.64 1.76 1f9iA1 LEU 113 HG 0.02 0.04 0.01 -0.04 1.64 1.66 1f9iA1 LEU 113 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.88 1f9iA1 LEU 113 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1f9iA1 SER 114 H 0.01 -0.03 -0.09 -0.55 8.46 7.79 1f9iA1 SER 114 HA -0.03 0.06 0.43 -0.75 4.49 4.20 1f9iA1 SER 114 HB2 -0.05 0.01 0.04 -0.04 3.95 3.92 1f9iA1 SER 114 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 1f9iA1 GLY 115 H -0.05 0.06 0.11 -0.55 8.43 8.01 1f9iA1 GLY 115 HA2 -0.07 0.21 -0.13 -0.51 4.01 3.51 1f9iA1 GLY 115 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.76 1f9iA1 ASP 116 H -0.10 -0.01 -0.27 -0.55 8.40 7.47 1f9iA1 ASP 116 HA -0.22 0.58 1.46 -0.75 4.63 5.69 1f9iA1 ASP 116 HB2 -0.01 -0.08 -0.35 -0.04 2.71 2.23 1f9iA1 ASP 116 HB3 0.03 -0.16 0.18 -0.04 2.70 2.72 1f9iA1 SER 117 H -0.45 0.48 -0.17 -0.55 8.46 7.78 1f9iA1 SER 117 HA -0.13 0.19 0.47 -0.75 4.49 4.26 1f9iA1 SER 117 HB2 -0.28 0.04 0.10 -0.04 3.95 3.77 1f9iA1 SER 117 HB3 -0.19 -0.03 -0.07 -0.04 3.93 3.60 1f9iA1 TYR 118 H -0.15 0.59 0.29 -0.55 8.29 8.47 1f9iA1 TYR 118 HA -0.12 0.07 0.94 -0.75 4.56 4.70 1f9iA1 TYR 118 HB2 0.28 -0.02 -0.08 -0.04 3.06 3.20 1f9iA1 TYR 118 HB3 0.09 0.03 -0.16 -0.04 2.98 2.91 1f9iA1 TYR 118 HD2 -0.04 0.00 -0.36 -0.04 7.15 6.71 1f9iA1 TYR 118 HE2 -0.09 -0.00 -0.28 -0.04 6.85 6.43 1f9iA1 TRP 119 H 0.08 0.77 0.29 -0.55 7.97 8.56 1f9iA1 TRP 119 HA -0.25 0.24 1.07 -0.75 4.62 4.92 1f9iA1 TRP 119 HB2 -0.54 0.06 0.15 -0.04 3.23 2.86 1f9iA1 TRP 119 HB3 -1.69 -0.02 -0.07 -0.04 3.23 1.40 1f9iA1 TRP 119 HD1 -0.01 0.17 -0.23 -0.04 7.22 7.10 1f9iA1 TRP 119 HE1 0.04 -0.05 -0.05 -0.04 10.20 10.09 1f9iA1 TRP 119 HE3 -0.22 0.10 -0.24 -0.04 7.59 7.19 1f9iA1 TRP 119 HZ2 0.05 0.08 -0.17 -0.04 7.44 7.36 1f9iA1 TRP 119 HZ3 0.04 -0.07 -0.30 -0.04 7.13 6.76 1f9iA1 TRP 119 HH2 0.05 0.07 -0.10 -0.04 7.19 7.16 1f9iA1 VAL 120 H -0.09 0.75 0.37 -0.55 8.24 8.72 1f9iA1 VAL 120 HA -0.07 0.19 0.81 -0.75 4.13 4.30 1f9iA1 VAL 120 HB -0.18 -0.07 0.12 -0.04 2.12 1.95 1f9iA1 VAL 120 HG13 0.16 -0.00 -0.21 -0.04 0.97 0.88 1f9iA1 VAL 120 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1f9iA1 PHE 121 H -0.02 0.78 0.28 -0.55 8.34 8.82 1f9iA1 PHE 121 HA 0.20 0.30 0.99 -0.75 4.62 5.36 1f9iA1 PHE 121 HB2 -0.22 -0.05 0.15 -0.04 3.15 3.00 1f9iA1 PHE 121 HB3 -0.03 0.01 0.07 -0.04 3.06 3.06 1f9iA1 PHE 121 HD2 -0.13 0.10 -0.01 -0.04 7.28 7.19 1f9iA1 PHE 121 HE2 -0.51 -0.00 -0.13 -0.04 7.38 6.70 1f9iA1 PHE 121 HZ -1.30 -0.00 -0.16 -0.04 7.32 5.81 1f9iA1 VAL 122 H 0.50 0.57 0.28 -0.55 8.24 9.03 1f9iA1 VAL 122 HA 0.26 0.38 1.04 -0.75 4.13 5.05 1f9iA1 VAL 122 HB 0.23 -0.15 0.01 -0.04 2.12 2.18 1f9iA1 VAL 122 HG13 0.20 0.01 -0.22 -0.04 0.97 0.92 1f9iA1 VAL 122 HG23 0.34 0.00 -0.40 -0.04 0.95 0.85 1f9iA1 LYS 123 H -0.14 0.62 0.37 -0.55 8.42 8.72 1f9iA1 LYS 123 HA -0.01 0.11 0.72 -0.75 4.32 4.39 1f9iA1 LYS 123 HB2 -0.18 0.05 0.21 -0.04 1.87 1.91 1f9iA1 LYS 123 HB3 -0.30 -0.05 -0.00 -0.04 1.79 1.40 1f9iA1 LYS 123 HG2 -1.49 -0.05 -0.04 -0.04 1.46 -0.16 1f9iA1 LYS 123 HG3 -0.46 0.08 -0.22 -0.04 1.46 0.83 1f9iA1 LYS 123 HD2 -0.30 0.08 0.00 -0.04 1.69 1.43 1f9iA1 LYS 123 HD3 -0.70 -0.09 -0.04 -0.04 1.68 0.81 1f9iA1 LYS 123 HE2 -0.74 -0.05 -0.10 -0.04 2.99 2.06 1f9iA1 LYS 123 HE3 -0.36 0.03 -0.07 -0.04 2.99 2.54 1f9iA1 ARG 124 H -0.05 0.13 0.19 -0.55 8.46 8.18 1f9iA1 ARG 124 HA -0.05 0.19 0.73 -0.75 4.34 4.46 1f9iA1 ARG 124 HB2 -0.03 -0.05 0.13 -0.04 1.90 1.92 1f9iA1 ARG 124 HB3 -0.02 0.11 0.11 -0.04 1.80 1.95 1f9iA1 ARG 124 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 1f9iA1 ARG 124 HG3 0.01 -0.09 0.09 -0.04 1.67 1.64 1f9iA1 ARG 124 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 1f9iA1 ARG 124 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1f9iA1 VAL 125 H -0.06 0.53 0.16 -0.55 8.24 8.32 1f9iA1 VAL 125 HA -0.07 0.22 0.50 -0.75 4.13 4.03 1f9iA1 VAL 125 HB -0.05 0.01 0.00 -0.04 2.12 2.04 1f9iA1 VAL 125 HG13 -0.11 -0.00 -0.27 -0.04 0.97 0.55 1f9iA1 VAL 125 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.63