============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 22 0.900 0.042 16.276 69.721 -99.200 -91.000 TYR 29 0.840 -4.924 36.726 66.758 -99.200 -91.000 PHE 51 1.000 -7.676 37.805 74.761 -99.200 -91.000 PHE 55 1.000 -6.614 43.099 76.386 -99.200 -91.000 PHE 57 1.000 -16.311 43.250 82.846 -99.200 -91.000 TYR 61 0.840 -9.771 50.786 76.944 -99.200 -91.000 TYR 82 0.840 -15.655 47.631 64.549 -99.200 -91.000 PHE 94 1.000 -14.885 43.696 94.403 -99.200 -91.000 TYR 100 0.840 -24.877 27.616 90.293 -99.200 -91.000 PHE 104 1.000 -18.696 17.832 97.831 -99.200 -91.000 PHE 110 1.000 -17.606 23.769 86.870 -99.200 -91.000 HIS 116 0.900 -12.447 13.394 80.959 -99.200 -91.000 HIS 125 0.900 1.808 17.207 78.744 -99.200 -91.000 HIS 128 0.900 -2.922 27.566 83.527 -99.200 -91.000 TRP 133 1.040 -22.204 22.688 87.057 -99.200 -91.000 TRP6 133 1.020 -21.820 20.869 85.588 -99.200 -91.000 TYR 141 0.840 -12.417 23.747 79.368 -99.200 -91.000 HIS 142 0.900 -14.580 30.235 76.142 -99.200 -91.000 HIS 148 0.900 -3.823 36.706 85.058 -99.200 -91.000 TYR 170 0.840 -11.864 22.998 87.566 -99.200 -91.000 TYR 215 0.840 -4.706 23.873 97.540 -99.200 -91.000 PHE 224 1.000 -7.916 28.770 101.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pw9A1 PRO 7 HA 0.01 -0.13 0.26 -0.51 4.44 4.08 2pw9A1 PRO 7 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 2pw9A1 PRO 7 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2pw9A1 PRO 7 HG2 0.02 0.01 0.04 -0.04 2.03 2.05 2pw9A1 PRO 7 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 2pw9A1 PRO 7 HD2 0.03 0.02 0.10 -0.04 3.68 3.79 2pw9A1 PRO 7 HD3 0.02 -0.02 0.06 -0.04 3.65 3.67 2pw9A1 LEU 8 H 0.02 0.05 0.13 -0.55 8.37 8.03 2pw9A1 LEU 8 HA 0.01 0.27 0.99 -0.75 4.35 4.87 2pw9A1 LEU 8 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 2pw9A1 LEU 8 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 2pw9A1 LEU 8 HG 0.01 -0.04 -0.17 -0.04 1.64 1.41 2pw9A1 LEU 8 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2pw9A1 LEU 8 HD23 -0.00 0.05 -0.34 -0.04 0.89 0.57 2pw9A1 SER 9 H 0.02 0.16 0.15 -0.55 8.46 8.24 2pw9A1 SER 9 HA 0.02 0.21 0.48 -0.75 4.49 4.45 2pw9A1 SER 9 HB2 0.05 0.04 -0.19 -0.04 3.95 3.82 2pw9A1 SER 9 HB3 0.04 0.01 -0.23 -0.04 3.93 3.71 2pw9A1 ILE 10 H 0.00 0.60 0.26 -0.55 8.25 8.57 2pw9A1 ILE 10 HA -0.03 0.11 0.90 -0.75 4.18 4.41 2pw9A1 ILE 10 HB -0.02 0.11 0.02 -0.04 1.89 1.96 2pw9A1 ILE 10 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 2pw9A1 ILE 10 HG13 -0.01 -0.05 -0.06 -0.04 1.21 1.05 2pw9A1 ILE 10 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2pw9A1 ILE 10 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2pw9A1 MET 11 H -0.07 0.10 0.19 -0.55 8.47 8.14 2pw9A1 MET 11 HA -0.15 0.33 0.86 -0.75 4.52 4.80 2pw9A1 MET 11 HB2 -0.08 -0.04 0.14 -0.04 2.15 2.13 2pw9A1 MET 11 HB3 -0.10 0.00 0.06 -0.04 2.03 1.95 2pw9A1 MET 11 HG2 -0.16 -0.04 0.03 -0.04 2.63 2.42 2pw9A1 MET 11 HG3 -0.14 -0.01 0.01 -0.04 2.56 2.38 2pw9A1 MET 11 HE3 -0.28 -0.01 -0.08 -0.04 2.10 1.70 2pw9A1 GLN 12 H -0.04 0.57 0.40 -0.55 8.47 8.85 2pw9A1 GLN 12 HA -0.02 0.09 0.80 -0.75 4.36 4.48 2pw9A1 GLN 12 HB2 -0.00 0.00 -0.10 -0.04 2.15 2.02 2pw9A1 GLN 12 HB3 -0.00 0.09 -0.07 -0.04 2.02 2.00 2pw9A1 GLN 12 HG2 -0.01 0.02 -0.50 -0.04 2.40 1.87 2pw9A1 GLN 12 HG3 0.00 -0.02 -0.11 -0.04 2.39 2.22 2pw9A1 GLN 12 HE21 -0.01 -0.10 0.09 -0.04 6.97 6.91 2pw9A1 GLN 12 HE22 -0.02 0.58 0.28 -0.04 7.69 8.49 2pw9A1 LYS 13 H -0.01 0.11 0.17 -0.55 8.42 8.14 2pw9A1 LYS 13 HA 0.00 0.32 1.07 -0.75 4.32 4.96 2pw9A1 LYS 13 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.92 2pw9A1 LYS 13 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 2pw9A1 LYS 13 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2pw9A1 LYS 13 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 2pw9A1 LYS 13 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 2pw9A1 LYS 13 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2pw9A1 LYS 13 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2pw9A1 LYS 13 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.83 2pw9A1 SER 14 H 0.01 0.67 0.40 -0.55 8.46 8.99 2pw9A1 SER 14 HA 0.01 0.14 0.43 -0.75 4.49 4.31 2pw9A1 SER 14 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 2pw9A1 SER 14 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 2pw9A1 VAL 15 H 0.00 0.22 0.09 -0.55 8.24 8.01 2pw9A1 VAL 15 HA 0.00 0.16 0.78 -0.75 4.13 4.32 2pw9A1 VAL 15 HB 0.00 -0.01 0.08 -0.04 2.12 2.16 2pw9A1 VAL 15 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 2pw9A1 VAL 15 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2pw9A1 VAL 16 H 0.00 0.74 0.18 -0.55 8.24 8.62 2pw9A1 VAL 16 HA 0.00 0.12 0.95 -0.75 4.13 4.45 2pw9A1 VAL 16 HB 0.00 0.02 0.07 -0.04 2.12 2.17 2pw9A1 VAL 16 HG13 0.01 0.04 -0.02 -0.04 0.97 0.95 2pw9A1 VAL 16 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 2pw9A1 ILE 17 H 0.00 0.21 0.18 -0.55 8.25 8.10 2pw9A1 ILE 17 HA 0.00 0.21 1.02 -0.75 4.18 4.65 2pw9A1 ILE 17 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 2pw9A1 ILE 17 HG12 0.00 -0.00 -0.20 -0.04 1.49 1.25 2pw9A1 ILE 17 HG13 0.00 0.06 -0.29 -0.04 1.21 0.95 2pw9A1 ILE 17 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 2pw9A1 ILE 17 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2pw9A1 ARG 18 H 0.00 0.72 0.32 -0.55 8.46 8.95 2pw9A1 ARG 18 HA -0.00 0.18 0.61 -0.75 4.34 4.38 2pw9A1 ARG 18 HB2 -0.00 -0.13 0.11 -0.04 1.90 1.83 2pw9A1 ARG 18 HB3 -0.00 0.05 0.15 -0.04 1.80 1.96 2pw9A1 ARG 18 HG2 -0.00 -0.03 -0.41 -0.04 1.67 1.19 2pw9A1 ARG 18 HG3 0.00 -0.06 -0.09 -0.04 1.67 1.48 2pw9A1 ARG 18 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2pw9A1 ARG 18 HD3 -0.00 0.04 -0.08 -0.04 3.22 3.14 2pw9A1 PRO 19 HA -0.00 0.12 0.37 -0.51 4.44 4.41 2pw9A1 PRO 19 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2pw9A1 PRO 19 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2pw9A1 PRO 19 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 2pw9A1 PRO 19 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2pw9A1 PRO 19 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2pw9A1 PRO 19 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 2pw9A1 GLY 20 H -0.00 0.06 -0.11 -0.55 8.43 7.83 2pw9A1 GLY 20 HA2 0.00 0.05 0.38 -0.51 4.01 3.93 2pw9A1 GLY 20 HA3 0.00 -0.02 0.25 -0.51 4.01 3.72 2pw9A1 GLY 21 H 0.00 0.09 -0.23 -0.55 8.43 7.74 2pw9A1 GLY 21 HA2 0.00 0.12 0.24 -0.51 4.01 3.86 2pw9A1 GLY 21 HA3 0.00 0.02 0.48 -0.51 4.01 4.01 2pw9A1 ARG 22 H 0.00 0.21 0.14 -0.55 8.46 8.26 2pw9A1 ARG 22 HA 0.00 0.32 1.05 -0.75 4.34 4.96 2pw9A1 ARG 22 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 2pw9A1 ARG 22 HB3 0.00 0.00 -0.10 -0.04 1.80 1.66 2pw9A1 ARG 22 HG2 0.00 0.05 -0.12 -0.04 1.67 1.57 2pw9A1 ARG 22 HG3 0.00 -0.06 -0.28 -0.04 1.67 1.29 2pw9A1 ARG 22 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2pw9A1 ARG 22 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 2pw9A1 GLN 23 H 0.00 0.68 0.27 -0.55 8.47 8.88 2pw9A1 GLN 23 HA 0.00 0.13 1.02 -0.75 4.36 4.76 2pw9A1 GLN 23 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2pw9A1 GLN 23 HB3 0.00 0.16 0.01 -0.04 2.02 2.16 2pw9A1 GLN 23 HG2 0.00 0.05 0.02 -0.04 2.40 2.44 2pw9A1 GLN 23 HG3 0.00 -0.06 -0.16 -0.04 2.39 2.14 2pw9A1 GLN 23 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 2pw9A1 GLN 23 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.57 2pw9A1 GLU 24 H 0.00 0.10 0.14 -0.55 8.60 8.30 2pw9A1 GLU 24 HA 0.00 0.19 0.82 -0.75 4.29 4.55 2pw9A1 GLU 24 HB2 0.00 -0.04 0.17 -0.04 2.09 2.19 2pw9A1 GLU 24 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 2pw9A1 GLU 24 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 2pw9A1 GLU 24 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2pw9A1 MET 25 H 0.01 0.57 0.40 -0.55 8.47 8.90 2pw9A1 MET 25 HA 0.01 0.05 0.67 -0.75 4.52 4.49 2pw9A1 MET 25 HB2 0.01 0.06 0.00 -0.04 2.15 2.19 2pw9A1 MET 25 HB3 0.01 -0.05 -0.15 -0.04 2.03 1.79 2pw9A1 MET 25 HG2 0.02 -0.08 -0.21 -0.04 2.63 2.32 2pw9A1 MET 25 HG3 0.03 0.21 -0.47 -0.04 2.56 2.28 2pw9A1 MET 25 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.02 2pw9A1 ASP 26 H 0.02 0.13 0.16 -0.55 8.40 8.16 2pw9A1 ASP 26 HA 0.00 0.12 0.78 -0.75 4.63 4.78 2pw9A1 ASP 26 HB2 0.02 -0.01 0.13 -0.04 2.71 2.82 2pw9A1 ASP 26 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.68 2pw9A1 GLU 27 H 0.00 0.46 0.38 -0.55 8.60 8.89 2pw9A1 GLU 27 HA 0.11 0.15 0.79 -0.75 4.29 4.59 2pw9A1 GLU 27 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 2pw9A1 GLU 27 HB3 0.07 0.10 -0.03 -0.04 1.99 2.09 2pw9A1 GLU 27 HG2 0.04 -0.05 -0.45 -0.04 2.34 1.83 2pw9A1 GLU 27 HG3 0.04 -0.04 -0.12 -0.04 2.34 2.17 2pw9A1 HIS 28 H 0.25 0.28 0.16 -0.55 8.41 8.56 2pw9A1 HIS 28 HA -0.00 0.14 0.81 -0.75 4.63 4.83 2pw9A1 HIS 28 HB2 -0.03 0.33 -0.06 -0.04 3.26 3.47 2pw9A1 HIS 28 HB3 -0.02 -0.09 -0.23 -0.04 3.20 2.82 2pw9A1 HIS 28 HD2 -0.00 -0.00 -0.12 -0.04 6.97 6.80 2pw9A1 HIS 28 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.59 2pw9A1 VAL 29 H 0.03 0.54 0.20 -0.55 8.24 8.46 2pw9A1 VAL 29 HA 0.04 0.19 0.92 -0.75 4.13 4.53 2pw9A1 VAL 29 HB 0.01 0.03 0.05 -0.04 2.12 2.18 2pw9A1 VAL 29 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2pw9A1 VAL 29 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2pw9A1 ALA 30 H 0.02 0.18 0.10 -0.55 8.40 8.16 2pw9A1 ALA 30 HA 0.02 0.09 0.59 -0.75 4.34 4.29 2pw9A1 ALA 30 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 2pw9A1 ILE 31 H 0.01 0.55 0.28 -0.55 8.25 8.54 2pw9A1 ILE 31 HA 0.01 0.08 0.61 -0.75 4.18 4.12 2pw9A1 ILE 31 HB 0.01 0.02 0.08 -0.04 1.89 1.95 2pw9A1 ILE 31 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 2pw9A1 ILE 31 HG13 0.01 -0.06 -0.36 -0.04 1.21 0.77 2pw9A1 ILE 31 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2pw9A1 ILE 31 HD13 0.01 -0.03 -0.45 -0.04 0.88 0.37 2pw9A1 GLU 32 H 0.01 0.25 0.20 -0.55 8.60 8.51 2pw9A1 GLU 32 HA -0.00 0.18 0.70 -0.75 4.29 4.42 2pw9A1 GLU 32 HB2 0.01 0.03 -0.06 -0.04 2.09 2.03 2pw9A1 GLU 32 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 2pw9A1 GLU 32 HG2 0.01 -0.02 -0.25 -0.04 2.34 2.03 2pw9A1 GLU 32 HG3 -0.00 -0.05 -0.14 -0.04 2.34 2.10 2pw9A1 THR 33 H 0.02 0.34 0.23 -0.55 8.28 8.32 2pw9A1 THR 33 HA 0.02 0.15 0.80 -0.75 4.39 4.61 2pw9A1 THR 33 HB 0.04 -0.00 -0.39 -0.04 4.32 3.93 2pw9A1 THR 33 HG23 0.21 0.03 -0.15 -0.04 1.22 1.26 2pw9A1 PRO 34 HA 0.04 0.26 0.78 -0.51 4.44 5.01 2pw9A1 PRO 34 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2pw9A1 PRO 34 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 2pw9A1 PRO 34 HG2 -0.05 0.06 0.13 -0.04 2.03 2.14 2pw9A1 PRO 34 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2pw9A1 PRO 34 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 2pw9A1 PRO 34 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2pw9A1 TYR 35 H 0.12 0.62 0.41 -0.55 8.29 8.89 2pw9A1 TYR 35 HA -0.03 0.24 0.78 -0.75 4.56 4.80 2pw9A1 TYR 35 HB2 -0.04 -0.02 -0.00 -0.04 3.06 2.96 2pw9A1 TYR 35 HB3 -0.02 0.00 -0.20 -0.04 2.98 2.72 2pw9A1 TYR 35 HD2 -0.03 -0.01 -0.45 -0.04 7.15 6.62 2pw9A1 TYR 35 HE2 -0.02 0.04 -0.13 -0.04 6.85 6.70 2pw9A1 ALA 36 H -0.03 0.81 0.32 -0.55 8.40 8.96 2pw9A1 ALA 36 HA -0.04 0.18 1.02 -0.75 4.34 4.75 2pw9A1 ALA 36 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 2pw9A1 ILE 37 H -0.11 0.68 0.26 -0.55 8.25 8.54 2pw9A1 ILE 37 HA -0.08 0.22 1.06 -0.75 4.18 4.62 2pw9A1 ILE 37 HB -0.32 -0.05 -0.03 -0.04 1.89 1.46 2pw9A1 ILE 37 HG12 -0.58 0.02 -0.15 -0.04 1.49 0.73 2pw9A1 ILE 37 HG13 -0.15 0.02 -0.28 -0.04 1.21 0.76 2pw9A1 ILE 37 HG23 -0.09 0.00 -0.17 -0.04 0.93 0.64 2pw9A1 ILE 37 HD13 -0.61 0.01 -0.26 -0.04 0.88 -0.03 2pw9A1 ALA 38 H -0.10 0.70 0.37 -0.55 8.40 8.83 2pw9A1 ALA 38 HA -0.11 0.17 0.89 -0.75 4.34 4.53 2pw9A1 ALA 38 HB3 -0.09 -0.03 -0.18 -0.04 1.41 1.06 2pw9A1 LEU 39 H -0.15 0.69 0.24 -0.55 8.37 8.61 2pw9A1 LEU 39 HA -0.20 0.22 0.92 -0.75 4.35 4.54 2pw9A1 LEU 39 HB2 -0.22 -0.02 0.03 -0.04 1.64 1.39 2pw9A1 LEU 39 HB3 -0.18 0.06 0.18 -0.04 1.64 1.65 2pw9A1 LEU 39 HG -0.05 0.02 -0.13 -0.04 1.64 1.44 2pw9A1 LEU 39 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2pw9A1 LEU 39 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 2pw9A1 ASN 40 H -0.27 0.62 0.35 -0.55 8.53 8.68 2pw9A1 ASN 40 HA 0.04 -0.01 0.41 -0.75 4.76 4.44 2pw9A1 ASN 40 HB2 -0.00 0.12 -0.05 -0.04 2.88 2.90 2pw9A1 ASN 40 HB3 0.06 0.01 0.20 -0.04 2.79 3.01 2pw9A1 ASN 40 HD21 0.04 0.42 0.19 -0.04 7.03 7.64 2pw9A1 ASN 40 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 2pw9A1 ASP 41 H -0.20 0.06 -0.28 -0.55 8.40 7.43 2pw9A1 ASP 41 HA -0.03 -0.06 0.15 -0.75 4.63 3.94 2pw9A1 ASP 41 HB2 0.06 0.20 -0.19 -0.04 2.71 2.74 2pw9A1 ASP 41 HB3 0.04 -0.01 0.15 -0.04 2.70 2.83 2pw9A1 ARG 42 H -0.07 0.48 -0.48 -0.55 8.46 7.83 2pw9A1 ARG 42 HA -0.03 0.10 0.89 -0.75 4.34 4.55 2pw9A1 ARG 42 HB2 -0.03 0.01 -0.02 -0.04 1.90 1.82 2pw9A1 ARG 42 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 2pw9A1 ARG 42 HG2 -0.04 0.21 0.01 -0.04 1.67 1.82 2pw9A1 ARG 42 HG3 -0.06 -0.10 0.13 -0.04 1.67 1.60 2pw9A1 ARG 42 HD2 0.00 -0.06 0.01 -0.04 3.22 3.14 2pw9A1 ARG 42 HD3 0.00 0.04 0.06 -0.04 3.22 3.28 2pw9A1 VAL 43 H -0.03 0.16 0.08 -0.55 8.24 7.90 2pw9A1 VAL 43 HA -0.06 0.01 0.43 -0.75 4.13 3.75 2pw9A1 VAL 43 HB -0.02 0.01 0.15 -0.04 2.12 2.21 2pw9A1 VAL 43 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2pw9A1 VAL 43 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.82 2pw9A1 ILE 44 H -0.08 0.70 0.60 -0.55 8.25 8.91 2pw9A1 ILE 44 HA -0.08 0.12 0.62 -0.75 4.18 4.09 2pw9A1 ILE 44 HB -0.11 0.05 0.06 -0.04 1.89 1.85 2pw9A1 ILE 44 HG12 -0.25 -0.12 0.10 -0.04 1.49 1.18 2pw9A1 ILE 44 HG13 -0.72 -0.03 -0.01 -0.04 1.21 0.41 2pw9A1 ILE 44 HG23 -0.26 -0.02 -0.09 -0.04 0.93 0.53 2pw9A1 ILE 44 HD13 -0.25 0.01 -0.12 -0.04 0.88 0.48 2pw9A1 GLY 45 H -0.02 0.27 0.22 -0.55 8.43 8.35 2pw9A1 GLY 45 HA2 0.08 0.10 0.56 -0.51 4.01 4.24 2pw9A1 GLY 45 HA3 0.22 0.07 0.20 -0.51 4.01 3.99 2pw9A1 SER 46 H 0.08 0.36 0.22 -0.55 8.46 8.57 2pw9A1 SER 46 HA -0.08 0.25 0.95 -0.75 4.49 4.86 2pw9A1 SER 46 HB2 -0.00 -0.00 -0.35 -0.04 3.95 3.55 2pw9A1 SER 46 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.81 2pw9A1 SER 47 H 0.00 0.60 0.35 -0.55 8.46 8.87 2pw9A1 SER 47 HA 0.06 0.12 0.73 -0.75 4.49 4.65 2pw9A1 SER 47 HB2 0.07 0.02 -0.28 -0.04 3.95 3.71 2pw9A1 SER 47 HB3 0.05 -0.02 -0.14 -0.04 3.93 3.78 2pw9A1 MET 48 H 0.02 0.15 0.12 -0.55 8.47 8.23 2pw9A1 MET 48 HA 0.01 0.22 0.64 -0.75 4.52 4.63 2pw9A1 MET 48 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 2pw9A1 MET 48 HB3 0.00 0.02 -0.07 -0.04 2.03 1.94 2pw9A1 MET 48 HG2 0.02 -0.03 -0.08 -0.04 2.63 2.49 2pw9A1 MET 48 HG3 0.01 0.03 -0.05 -0.04 2.56 2.51 2pw9A1 MET 48 HE3 0.01 0.05 -0.34 -0.04 2.10 1.78 2pw9A1 VAL 49 H -0.03 0.74 0.31 -0.55 8.24 8.71 2pw9A1 VAL 49 HA -0.21 0.05 0.98 -0.75 4.13 4.20 2pw9A1 VAL 49 HB -0.43 0.13 -0.04 -0.04 2.12 1.74 2pw9A1 VAL 49 HG13 -0.68 -0.02 -0.32 -0.04 0.97 -0.09 2pw9A1 VAL 49 HG23 -0.21 0.04 -0.21 -0.04 0.95 0.52 2pw9A1 LEU 50 H -0.14 -0.03 0.28 -0.55 8.37 7.93 2pw9A1 LEU 50 HA -0.04 0.47 0.82 -0.75 4.35 4.85 2pw9A1 LEU 50 HB2 -0.05 -0.20 0.21 -0.04 1.64 1.56 2pw9A1 LEU 50 HB3 -0.07 0.04 0.24 -0.04 1.64 1.80 2pw9A1 LEU 50 HG -0.03 0.02 -0.17 -0.04 1.64 1.43 2pw9A1 LEU 50 HD13 -0.01 0.07 0.15 -0.04 0.93 1.09 2pw9A1 LEU 50 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 2pw9A1 PRO 51 HA -0.23 0.06 0.20 -0.51 4.44 3.96 2pw9A1 PRO 51 HB2 0.02 0.01 0.18 -0.04 2.28 2.44 2pw9A1 PRO 51 HB3 0.06 0.02 -0.03 -0.04 2.02 2.02 2pw9A1 PRO 51 HG2 0.02 0.31 0.15 -0.04 2.03 2.47 2pw9A1 PRO 51 HG3 0.05 0.02 0.00 -0.04 2.03 2.06 2pw9A1 PRO 51 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 2pw9A1 PRO 51 HD3 -0.01 0.28 0.20 -0.04 3.65 4.07 2pw9A1 VAL 52 H -0.11 0.73 0.13 -0.55 8.24 8.44 2pw9A1 VAL 52 HA -0.03 0.08 0.68 -0.75 4.13 4.11 2pw9A1 VAL 52 HB -0.01 0.05 -0.23 -0.04 2.12 1.89 2pw9A1 VAL 52 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 2pw9A1 VAL 52 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 2pw9A1 ASP 53 H 0.01 0.17 0.13 -0.55 8.40 8.17 2pw9A1 ASP 53 HA 0.03 0.01 0.36 -0.75 4.63 4.27 2pw9A1 ASP 53 HB2 0.08 0.19 -0.08 -0.04 2.71 2.85 2pw9A1 ASP 53 HB3 0.03 -0.04 0.19 -0.04 2.70 2.84 2pw9A1 LEU 54 H -0.04 0.11 -0.15 -0.55 8.37 7.75 2pw9A1 LEU 54 HA 0.04 0.15 0.43 -0.75 4.35 4.22 2pw9A1 LEU 54 HB2 -0.11 -0.00 -0.09 -0.04 1.64 1.40 2pw9A1 LEU 54 HB3 -0.14 0.02 -0.08 -0.04 1.64 1.40 2pw9A1 LEU 54 HG -0.19 -0.08 -0.46 -0.04 1.64 0.88 2pw9A1 LEU 54 HD13 -0.77 0.01 -0.19 -0.04 0.93 -0.07 2pw9A1 LEU 54 HD23 -0.30 0.05 -0.15 -0.04 0.89 0.45 2pw9A1 GLU 55 H 0.00 0.08 -0.15 -0.55 8.60 7.99 2pw9A1 GLU 55 HA 0.01 0.09 0.40 -0.75 4.29 4.03 2pw9A1 GLU 55 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 2pw9A1 GLU 55 HB3 0.01 0.10 -0.07 -0.04 1.99 1.99 2pw9A1 GLU 55 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2pw9A1 GLU 55 HG3 0.02 -0.11 0.02 -0.04 2.34 2.23 2pw9A1 GLU 56 H -0.01 0.07 -0.24 -0.55 8.60 7.87 2pw9A1 GLU 56 HA -0.05 0.08 0.28 -0.75 4.29 3.85 2pw9A1 GLU 56 HB2 -0.16 0.13 0.10 -0.04 2.09 2.12 2pw9A1 GLU 56 HB3 -0.24 0.23 0.04 -0.04 1.99 1.98 2pw9A1 GLU 56 HG2 -0.09 0.08 -0.06 -0.04 2.34 2.23 2pw9A1 GLU 56 HG3 -0.03 0.05 -0.20 -0.04 2.34 2.11 2pw9A1 PHE 57 H 0.07 0.44 -0.15 -0.55 8.34 8.16 2pw9A1 PHE 57 HA -0.05 0.01 0.09 -0.75 4.62 3.92 2pw9A1 PHE 57 HB2 -0.09 0.11 0.03 -0.04 3.15 3.16 2pw9A1 PHE 57 HB3 -0.11 0.02 0.05 -0.04 3.06 2.98 2pw9A1 PHE 57 HD2 -0.07 0.04 -0.13 -0.04 7.28 7.07 2pw9A1 PHE 57 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.14 2pw9A1 PHE 57 HZ 0.03 0.00 -0.13 -0.04 7.32 7.18 2pw9A1 GLY 58 H -0.00 0.58 -0.33 -0.55 8.43 8.13 2pw9A1 GLY 58 HA2 -0.25 -0.03 0.28 -0.51 4.01 3.49 2pw9A1 GLY 58 HA3 -0.08 0.04 0.21 -0.51 4.01 3.67 2pw9A1 ALA 59 H -0.05 0.47 -0.19 -0.55 8.40 8.09 2pw9A1 ALA 59 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2pw9A1 ALA 59 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2pw9A1 GLY 60 H -0.07 0.59 -0.12 -0.55 8.43 8.29 2pw9A1 GLY 60 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 2pw9A1 GLY 60 HA3 -0.02 0.30 0.27 -0.51 4.01 4.05 2pw9A1 PHE 61 H -0.21 0.78 -0.16 -0.55 8.34 8.20 2pw9A1 PHE 61 HA -0.15 0.01 0.46 -0.75 4.62 4.18 2pw9A1 PHE 61 HB2 -1.21 -0.02 0.00 -0.04 3.15 1.89 2pw9A1 PHE 61 HB3 -0.52 0.09 0.03 -0.04 3.06 2.62 2pw9A1 PHE 61 HD2 -0.08 -0.00 -0.20 -0.04 7.28 6.96 2pw9A1 PHE 61 HE2 0.02 0.01 -0.15 -0.04 7.38 7.23 2pw9A1 PHE 61 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.21 2pw9A1 LEU 62 H 0.07 0.45 -0.29 -0.55 8.37 8.05 2pw9A1 LEU 62 HA 0.05 0.03 0.35 -0.75 4.35 4.03 2pw9A1 LEU 62 HB2 0.06 0.15 0.06 -0.04 1.64 1.86 2pw9A1 LEU 62 HB3 0.09 -0.08 -0.09 -0.04 1.64 1.51 2pw9A1 LEU 62 HG 0.07 0.10 -0.03 -0.04 1.64 1.74 2pw9A1 LEU 62 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 2pw9A1 LEU 62 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 2pw9A1 PHE 63 H 0.17 0.61 -0.15 -0.55 8.34 8.41 2pw9A1 PHE 63 HA -0.02 0.19 0.59 -0.75 4.62 4.63 2pw9A1 PHE 63 HB2 -0.02 -0.03 -0.06 -0.04 3.15 3.00 2pw9A1 PHE 63 HB3 -0.03 0.03 0.03 -0.04 3.06 3.05 2pw9A1 PHE 63 HD2 -0.01 -0.07 -0.28 -0.04 7.28 6.87 2pw9A1 PHE 63 HE2 0.00 0.10 -0.03 -0.04 7.38 7.41 2pw9A1 PHE 63 HZ 0.01 0.11 -0.33 -0.04 7.32 7.07 2pw9A1 GLY 64 H 0.09 0.58 -0.25 -0.55 8.43 8.30 2pw9A1 GLY 64 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.88 2pw9A1 GLY 64 HA3 -0.06 -0.01 0.29 -0.51 4.01 3.72 2pw9A1 GLN 65 H -0.23 0.46 -0.38 -0.55 8.47 7.78 2pw9A1 GLN 65 HA -0.19 0.09 0.79 -0.75 4.36 4.30 2pw9A1 GLN 65 HB2 0.06 -0.03 0.87 -0.04 2.15 3.02 2pw9A1 GLN 65 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.92 2pw9A1 GLN 65 HG2 -0.85 0.26 0.11 -0.04 2.40 1.88 2pw9A1 GLN 65 HG3 -0.61 -0.11 -0.01 -0.04 2.39 1.62 2pw9A1 GLN 65 HE21 -0.10 -0.04 -0.05 -0.04 6.97 6.73 2pw9A1 GLN 65 HE22 -0.09 -0.02 -0.03 -0.04 7.69 7.51 2pw9A1 GLY 66 H -0.18 0.37 0.43 -0.55 8.43 8.50 2pw9A1 GLY 66 HA2 -0.28 0.12 0.33 -0.51 4.01 3.67 2pw9A1 GLY 66 HA3 -0.26 0.05 0.50 -0.51 4.01 3.79 2pw9A1 TYR 67 H 0.07 0.44 0.51 -0.55 8.29 8.76 2pw9A1 TYR 67 HA -0.06 0.16 0.70 -0.75 4.56 4.61 2pw9A1 TYR 67 HB2 -0.03 -0.02 0.10 -0.04 3.06 3.06 2pw9A1 TYR 67 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 2pw9A1 TYR 67 HD2 -0.05 -0.00 -0.00 -0.04 7.15 7.06 2pw9A1 TYR 67 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.72 2pw9A1 ILE 68 H 0.02 0.33 -0.11 -0.55 8.25 7.94 2pw9A1 ILE 68 HA 0.07 0.12 0.72 -0.75 4.18 4.33 2pw9A1 ILE 68 HB 0.14 -0.04 -0.24 -0.04 1.89 1.71 2pw9A1 ILE 68 HG12 0.07 0.03 -0.15 -0.04 1.49 1.39 2pw9A1 ILE 68 HG13 0.09 -0.02 -0.57 -0.04 1.21 0.67 2pw9A1 ILE 68 HG23 0.14 -0.00 -0.25 -0.04 0.93 0.77 2pw9A1 ILE 68 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 2pw9A1 LYS 69 H 0.09 -0.03 0.14 -0.55 8.42 8.06 2pw9A1 LYS 69 HA 0.16 0.28 0.90 -0.75 4.32 4.91 2pw9A1 LYS 69 HB2 0.04 -0.05 -0.03 -0.04 1.87 1.79 2pw9A1 LYS 69 HB3 0.04 0.07 0.05 -0.04 1.79 1.91 2pw9A1 LYS 69 HG2 -0.10 0.11 -0.54 -0.04 1.46 0.88 2pw9A1 LYS 69 HG3 -0.03 -0.03 -0.21 -0.04 1.46 1.15 2pw9A1 LYS 69 HD2 -0.10 0.05 -0.05 -0.04 1.69 1.55 2pw9A1 LYS 69 HD3 -0.10 0.03 -0.10 -0.04 1.68 1.47 2pw9A1 LYS 69 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2pw9A1 LYS 69 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2pw9A1 LYS 70 H 0.10 0.00 0.17 -0.55 8.42 8.14 2pw9A1 LYS 70 HA 0.08 0.32 1.06 -0.75 4.32 5.03 2pw9A1 LYS 70 HB2 0.05 -0.05 0.06 -0.04 1.87 1.88 2pw9A1 LYS 70 HB3 0.04 -0.10 0.06 -0.04 1.79 1.76 2pw9A1 LYS 70 HG2 0.06 0.13 -0.05 -0.04 1.46 1.55 2pw9A1 LYS 70 HG3 0.06 -0.04 -0.41 -0.04 1.46 1.03 2pw9A1 LYS 70 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2pw9A1 LYS 70 HD3 0.03 0.07 -0.04 -0.04 1.68 1.70 2pw9A1 LYS 70 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2pw9A1 LYS 70 HE3 0.03 -0.10 -0.02 -0.04 2.99 2.86 2pw9A1 ALA 71 H 0.01 0.23 0.16 -0.55 8.40 8.27 2pw9A1 ALA 71 HA 0.00 0.16 0.54 -0.75 4.34 4.29 2pw9A1 ALA 71 HB3 -0.01 0.02 0.16 -0.04 1.41 1.55 2pw9A1 GLU 72 H 0.02 0.02 -0.24 -0.55 8.60 7.86 2pw9A1 GLU 72 HA 0.02 0.13 0.15 -0.75 4.29 3.83 2pw9A1 GLU 72 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2pw9A1 GLU 72 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 2pw9A1 GLU 72 HG2 0.01 0.01 0.02 -0.04 2.34 2.35 2pw9A1 GLU 72 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2pw9A1 GLU 73 H 0.03 0.24 -0.36 -0.55 8.60 7.96 2pw9A1 GLU 73 HA 0.03 0.07 0.48 -0.75 4.29 4.11 2pw9A1 GLU 73 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 2pw9A1 GLU 73 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 2pw9A1 GLU 73 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2pw9A1 GLU 73 HG3 0.04 -0.01 0.09 -0.04 2.34 2.42 2pw9A1 ILE 74 H 0.03 0.54 -0.14 -0.55 8.25 8.13 2pw9A1 ILE 74 HA 0.04 -0.05 0.62 -0.75 4.18 4.04 2pw9A1 ILE 74 HB 0.02 0.18 0.14 -0.04 1.89 2.20 2pw9A1 ILE 74 HG12 0.03 -0.09 -0.08 -0.04 1.49 1.31 2pw9A1 ILE 74 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.15 2pw9A1 ILE 74 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 2pw9A1 ILE 74 HD13 0.01 0.02 -0.07 -0.04 0.88 0.81 2pw9A1 ARG 75 H 0.07 0.61 0.57 -0.55 8.46 9.15 2pw9A1 ARG 75 HA 0.04 0.21 0.95 -0.75 4.34 4.78 2pw9A1 ARG 75 HB2 0.10 -0.07 0.03 -0.04 1.90 1.91 2pw9A1 ARG 75 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2pw9A1 ARG 75 HG2 0.04 0.12 -0.18 -0.04 1.67 1.61 2pw9A1 ARG 75 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 2pw9A1 ARG 75 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2pw9A1 ARG 75 HD3 0.05 -0.06 -0.11 -0.04 3.22 3.06 2pw9A1 GLU 76 H 0.15 0.35 0.40 -0.55 8.60 8.95 2pw9A1 GLU 76 HA 0.07 0.13 0.17 -0.75 4.29 3.91 2pw9A1 GLU 76 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 2pw9A1 GLU 76 HB3 0.04 0.22 0.14 -0.04 1.99 2.35 2pw9A1 GLU 76 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.17 2pw9A1 GLU 76 HG3 0.28 -0.06 -0.24 -0.04 2.34 2.28 2pw9A1 ILE 77 H 0.07 0.30 0.17 -0.55 8.25 8.25 2pw9A1 ILE 77 HA 0.06 0.32 1.01 -0.75 4.18 4.82 2pw9A1 ILE 77 HB 0.03 -0.03 0.05 -0.04 1.89 1.89 2pw9A1 ILE 77 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 2pw9A1 ILE 77 HG13 0.03 -0.07 -0.52 -0.04 1.21 0.61 2pw9A1 ILE 77 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 2pw9A1 ILE 77 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.76 2pw9A1 LEU 78 H 0.08 0.63 0.32 -0.55 8.37 8.85 2pw9A1 LEU 78 HA 0.06 0.15 0.89 -0.75 4.35 4.70 2pw9A1 LEU 78 HB2 0.13 -0.04 0.12 -0.04 1.64 1.80 2pw9A1 LEU 78 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 2pw9A1 LEU 78 HG 0.19 -0.03 -0.23 -0.04 1.64 1.53 2pw9A1 LEU 78 HD13 0.12 0.00 -0.07 -0.04 0.93 0.95 2pw9A1 LEU 78 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 2pw9A1 VAL 79 H 0.05 0.23 0.16 -0.55 8.24 8.13 2pw9A1 VAL 79 HA 0.08 0.25 1.15 -0.75 4.13 4.86 2pw9A1 VAL 79 HB 0.05 0.02 0.07 -0.04 2.12 2.21 2pw9A1 VAL 79 HG13 0.09 0.00 -0.23 -0.04 0.97 0.79 2pw9A1 VAL 79 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 2pw9A1 CYS 80 H 0.12 0.74 0.33 -0.55 8.50 9.14 2pw9A1 CYS 80 HA 0.06 0.00 0.92 -0.75 4.58 4.81 2pw9A1 CYS 80 HB2 0.02 0.00 0.18 -0.04 2.97 3.13 2pw9A1 CYS 80 HB3 0.02 0.00 0.10 -0.04 2.97 3.05 2pw9A1 PRO 81 HA 0.14 0.12 0.48 -0.51 4.44 4.67 2pw9A1 PRO 81 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2pw9A1 PRO 81 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 2pw9A1 PRO 81 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 2pw9A1 PRO 81 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 2pw9A1 PRO 81 HD2 0.03 0.11 0.21 -0.04 3.68 3.98 2pw9A1 PRO 81 HD3 0.05 0.24 0.24 -0.04 3.65 4.15 2pw9A1 GLN 82 H -0.02 -0.04 -0.49 -0.55 8.47 7.37 2pw9A1 GLN 82 HA -0.08 0.20 0.73 -0.75 4.36 4.45 2pw9A1 GLN 82 HB2 -0.04 -0.08 -0.00 -0.04 2.15 1.98 2pw9A1 GLN 82 HB3 -0.07 0.05 0.01 -0.04 2.02 1.97 2pw9A1 GLN 82 HG2 -0.03 0.01 0.00 -0.04 2.40 2.35 2pw9A1 GLN 82 HG3 -0.04 0.06 0.03 -0.04 2.39 2.41 2pw9A1 GLN 82 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.85 2pw9A1 GLN 82 HE22 -0.02 0.11 -0.21 -0.04 7.69 7.53 2pw9A1 GLY 83 H -0.28 0.33 -0.12 -0.55 8.43 7.82 2pw9A1 GLY 83 HA2 -1.44 0.07 0.31 -0.51 4.01 2.44 2pw9A1 GLY 83 HA3 -0.42 0.28 1.00 -0.51 4.01 4.36 2pw9A1 ARG 84 H -0.07 0.19 0.23 -0.55 8.46 8.27 2pw9A1 ARG 84 HA 0.03 0.29 0.97 -0.75 4.34 4.88 2pw9A1 ARG 84 HB2 -0.03 0.05 -0.17 -0.04 1.90 1.71 2pw9A1 ARG 84 HB3 0.01 -0.11 -0.02 -0.04 1.80 1.64 2pw9A1 ARG 84 HG2 0.00 0.03 -0.41 -0.04 1.67 1.25 2pw9A1 ARG 84 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.57 2pw9A1 ARG 84 HD2 0.00 -0.05 -0.17 -0.04 3.22 2.97 2pw9A1 ARG 84 HD3 -0.02 -0.04 -0.22 -0.04 3.22 2.90 2pw9A1 ILE 85 H 0.09 0.79 0.33 -0.55 8.25 8.91 2pw9A1 ILE 85 HA 0.07 0.18 1.04 -0.75 4.18 4.72 2pw9A1 ILE 85 HB 0.01 0.01 0.19 -0.04 1.89 2.07 2pw9A1 ILE 85 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 2pw9A1 ILE 85 HG13 0.20 -0.07 -0.26 -0.04 1.21 1.03 2pw9A1 ILE 85 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.68 2pw9A1 ILE 85 HD13 0.08 0.01 -0.14 -0.04 0.88 0.79 2pw9A1 SER 86 H 0.02 0.78 0.30 -0.55 8.46 9.01 2pw9A1 SER 86 HA -0.14 0.18 1.12 -0.75 4.49 4.89 2pw9A1 SER 86 HB2 0.07 -0.05 0.12 -0.04 3.95 4.05 2pw9A1 SER 86 HB3 -0.21 -0.00 -0.08 -0.04 3.93 3.60 2pw9A1 VAL 87 H -0.25 0.80 0.34 -0.55 8.24 8.59 2pw9A1 VAL 87 HA -0.12 0.17 1.02 -0.75 4.13 4.45 2pw9A1 VAL 87 HB -0.13 0.03 0.16 -0.04 2.12 2.13 2pw9A1 VAL 87 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 2pw9A1 VAL 87 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.68 2pw9A1 TYR 88 H 0.03 0.92 0.45 -0.55 8.29 9.14 2pw9A1 TYR 88 HA 0.00 -0.01 0.98 -0.75 4.56 4.78 2pw9A1 TYR 88 HB2 0.00 -0.05 0.25 -0.04 3.06 3.22 2pw9A1 TYR 88 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 2pw9A1 TYR 88 HD2 0.00 0.06 -0.08 -0.04 7.15 7.09 2pw9A1 TYR 88 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 2pw9A1 ALA 89 H 0.06 0.23 0.21 -0.55 8.40 8.36 2pw9A1 ALA 89 HA 0.06 0.20 1.03 -0.75 4.34 4.88 2pw9A1 ALA 89 HB3 0.03 0.01 -0.16 -0.04 1.41 1.24 2pw9A1 ASP 90 H 0.04 0.71 0.26 -0.55 8.40 8.86 2pw9A1 ASP 90 HA 0.04 0.11 0.45 -0.75 4.63 4.48 2pw9A1 ASP 90 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 2pw9A1 ASP 90 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 2pw9A1 LYS 110 HA -0.06 -0.09 0.22 -0.75 4.32 3.63 2pw9A1 LYS 110 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.82 2pw9A1 LYS 110 HB3 -0.05 0.05 -0.09 -0.04 1.79 1.67 2pw9A1 LYS 110 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2pw9A1 LYS 110 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2pw9A1 LYS 110 HD2 0.06 0.01 0.02 -0.04 1.69 1.74 2pw9A1 LYS 110 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 2pw9A1 LYS 110 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2pw9A1 LYS 110 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 2pw9A1 ILE 111 H -0.06 0.14 0.12 -0.55 8.25 7.89 2pw9A1 ILE 111 HA -0.10 0.34 0.83 -0.75 4.18 4.50 2pw9A1 ILE 111 HB -0.05 0.08 -0.05 -0.04 1.89 1.83 2pw9A1 ILE 111 HG12 -0.04 -0.00 -0.18 -0.04 1.49 1.22 2pw9A1 ILE 111 HG13 -0.05 -0.09 -0.02 -0.04 1.21 1.01 2pw9A1 ILE 111 HG23 -0.05 0.03 0.06 -0.04 0.93 0.93 2pw9A1 ILE 111 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 2pw9A1 PRO 112 HA -0.08 0.07 0.61 -0.51 4.44 4.53 2pw9A1 PRO 112 HB2 -0.12 -0.15 -0.03 -0.04 2.28 1.94 2pw9A1 PRO 112 HB3 -0.12 0.02 0.13 -0.04 2.02 2.01 2pw9A1 PRO 112 HG2 -0.17 0.16 -0.07 -0.04 2.03 1.90 2pw9A1 PRO 112 HG3 -0.15 0.12 0.09 -0.04 2.03 2.05 2pw9A1 PRO 112 HD2 -0.12 0.13 0.22 -0.04 3.68 3.86 2pw9A1 PRO 112 HD3 -0.13 0.22 0.21 -0.04 3.65 3.91 2pw9A1 LYS 113 H -0.07 0.15 0.17 -0.55 8.42 8.12 2pw9A1 LYS 113 HA -0.05 0.12 0.50 -0.75 4.32 4.14 2pw9A1 LYS 113 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.93 2pw9A1 LYS 113 HB3 -0.04 0.04 0.01 -0.04 1.79 1.75 2pw9A1 LYS 113 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 2pw9A1 LYS 113 HG3 -0.03 0.02 0.06 -0.04 1.46 1.46 2pw9A1 LYS 113 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 2pw9A1 LYS 113 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 2pw9A1 LYS 113 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 2pw9A1 LYS 113 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2pw9A1 GLU 114 H -0.08 0.08 -0.04 -0.55 8.60 8.02 2pw9A1 GLU 114 HA -0.07 0.10 0.38 -0.75 4.29 3.94 2pw9A1 GLU 114 HB2 -0.09 0.09 0.06 -0.04 2.09 2.11 2pw9A1 GLU 114 HB3 -0.08 -0.06 0.07 -0.04 1.99 1.88 2pw9A1 GLU 114 HG2 -0.12 0.10 -0.30 -0.04 2.34 1.97 2pw9A1 GLU 114 HG3 -0.11 0.05 -0.07 -0.04 2.34 2.17 2pw9A1 MET 115 H -0.10 0.03 -0.54 -0.55 8.47 7.31 2pw9A1 MET 115 HA -0.15 0.18 0.45 -0.75 4.52 4.24 2pw9A1 MET 115 HB2 -0.10 0.04 0.00 -0.04 2.15 2.05 2pw9A1 MET 115 HB3 -0.09 -0.01 -0.11 -0.04 2.03 1.78 2pw9A1 MET 115 HG2 -0.17 0.03 -0.04 -0.04 2.63 2.41 2pw9A1 MET 115 HG3 -0.16 -0.03 -0.05 -0.04 2.56 2.27 2pw9A1 MET 115 HE3 -0.39 -0.01 -0.01 -0.04 2.10 1.65 2pw9A1 LEU 116 H -0.06 0.19 -0.22 -0.55 8.37 7.74 2pw9A1 LEU 116 HA -0.00 -0.00 0.30 -0.75 4.35 3.89 2pw9A1 LEU 116 HB2 -0.03 0.02 0.10 -0.04 1.64 1.70 2pw9A1 LEU 116 HB3 -0.02 0.05 0.05 -0.04 1.64 1.67 2pw9A1 LEU 116 HG 0.02 0.03 -0.04 -0.04 1.64 1.60 2pw9A1 LEU 116 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2pw9A1 LEU 116 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 2pw9A1 GLU 117 H -0.07 0.16 -0.29 -0.55 8.60 7.86 2pw9A1 GLU 117 HA -0.03 0.05 0.34 -0.75 4.29 3.89 2pw9A1 GLU 117 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 2pw9A1 GLU 117 HB3 -0.05 0.03 0.11 -0.04 1.99 2.04 2pw9A1 GLU 117 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.24 2pw9A1 GLU 117 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2pw9A1 GLU 119 HA -0.03 -0.13 0.27 -0.75 4.29 3.65 2pw9A1 GLU 119 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 2pw9A1 GLU 119 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.97 2pw9A1 GLU 119 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 2pw9A1 GLU 119 HG3 -0.09 0.02 0.09 -0.04 2.34 2.32 2pw9A1 PHE 120 H 0.22 0.10 0.09 -0.55 8.34 8.19 2pw9A1 PHE 120 HA 0.01 0.09 0.62 -0.75 4.62 4.58 2pw9A1 PHE 120 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 2pw9A1 PHE 120 HB3 0.02 0.20 0.01 -0.04 3.06 3.25 2pw9A1 PHE 120 HD2 0.02 0.05 -0.13 -0.04 7.28 7.18 2pw9A1 PHE 120 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.26 2pw9A1 PHE 120 HZ 0.00 -0.09 -0.00 -0.04 7.32 7.19 2pw9A1 ALA 121 H 0.07 0.13 0.18 -0.55 8.40 8.23 2pw9A1 ALA 121 HA 0.06 0.01 0.60 -0.75 4.34 4.26 2pw9A1 ALA 121 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2pw9A1 PRO 122 HA 0.06 0.10 0.36 -0.51 4.44 4.45 2pw9A1 PRO 122 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 2pw9A1 PRO 122 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 2pw9A1 PRO 122 HG2 0.03 -0.04 0.08 -0.04 2.03 2.06 2pw9A1 PRO 122 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 2pw9A1 PRO 122 HD2 0.05 0.06 0.17 -0.04 3.68 3.91 2pw9A1 PRO 122 HD3 0.05 0.07 0.24 -0.04 3.65 3.97 2pw9A1 LEU 123 H 0.05 0.10 0.18 -0.55 8.37 8.14 2pw9A1 LEU 123 HA 0.06 0.14 0.75 -0.75 4.35 4.54 2pw9A1 LEU 123 HB2 0.04 0.01 -0.06 -0.04 1.64 1.60 2pw9A1 LEU 123 HB3 0.05 0.03 -0.22 -0.04 1.64 1.46 2pw9A1 LEU 123 HG 0.03 0.01 0.05 -0.04 1.64 1.68 2pw9A1 LEU 123 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2pw9A1 LEU 123 HD23 0.04 0.02 -0.10 -0.04 0.89 0.80 2pw9A1 ALA 124 H 0.06 0.65 0.25 -0.55 8.40 8.81 2pw9A1 ALA 124 HA 0.05 0.02 0.37 -0.75 4.34 4.03 2pw9A1 ALA 124 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 2pw9A1 ASP 125 H 0.07 0.03 0.15 -0.55 8.40 8.11 2pw9A1 ASP 125 HA 0.05 0.30 0.65 -0.75 4.63 4.88 2pw9A1 ASP 125 HB2 0.04 -0.06 0.00 -0.04 2.71 2.66 2pw9A1 ASP 125 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 2pw9A1 TYR 126 H 0.19 -0.02 -0.21 -0.55 8.29 7.69 2pw9A1 TYR 126 HA 0.02 -0.03 0.35 -0.75 4.56 4.16 2pw9A1 TYR 126 HB2 0.02 -0.04 -0.26 -0.04 3.06 2.74 2pw9A1 TYR 126 HB3 0.04 0.06 -0.16 -0.04 2.98 2.88 2pw9A1 TYR 126 HD2 0.04 0.01 -0.24 -0.04 7.15 6.92 2pw9A1 TYR 126 HE2 0.08 -0.16 -0.06 -0.04 6.85 6.68 2pw9A1 CYS 127 H -0.69 0.14 0.24 -0.55 8.50 7.64 2pw9A1 CYS 127 HA -0.18 0.22 0.80 -0.75 4.58 4.66 2pw9A1 CYS 127 HB2 -0.19 -0.12 0.05 -0.04 2.97 2.68 2pw9A1 CYS 127 HB3 -0.12 0.05 -0.01 -0.04 2.97 2.86 2pw9A1 LEU 128 H -0.09 0.81 0.30 -0.55 8.37 8.84 2pw9A1 LEU 128 HA -0.06 0.13 0.55 -0.75 4.35 4.21 2pw9A1 LEU 128 HB2 0.25 0.02 -0.10 -0.04 1.64 1.77 2pw9A1 LEU 128 HB3 0.08 0.01 0.05 -0.04 1.64 1.75 2pw9A1 LEU 128 HG 0.04 0.01 -0.47 -0.04 1.64 1.18 2pw9A1 LEU 128 HD13 0.20 -0.00 -0.14 -0.04 0.93 0.94 2pw9A1 LEU 128 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 2pw9A1 PRO 129 HA 0.06 0.16 0.63 -0.51 4.44 4.77 2pw9A1 PRO 129 HB2 0.10 -0.16 0.14 -0.04 2.28 2.31 2pw9A1 PRO 129 HB3 0.07 0.09 0.13 -0.04 2.02 2.27 2pw9A1 PRO 129 HG2 0.12 0.02 0.10 -0.04 2.03 2.23 2pw9A1 PRO 129 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 2pw9A1 PRO 129 HD2 0.21 -0.00 0.19 -0.04 3.68 4.04 2pw9A1 PRO 129 HD3 0.04 0.30 0.32 -0.04 3.65 4.28 2pw9A1 PHE 130 H 0.18 0.69 0.19 -0.55 8.34 8.85 2pw9A1 PHE 130 HA 0.00 0.05 0.35 -0.75 4.62 4.27 2pw9A1 PHE 130 HB2 0.00 0.05 0.05 -0.04 3.15 3.22 2pw9A1 PHE 130 HB3 -0.00 0.02 0.04 -0.04 3.06 3.08 2pw9A1 PHE 130 HD2 -0.00 -0.00 -0.24 -0.04 7.28 7.00 2pw9A1 PHE 130 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2pw9A1 PHE 130 HZ -0.01 0.01 -0.34 -0.04 7.32 6.94 2pw9A1 ALA 131 H 0.15 0.07 -0.48 -0.55 8.40 7.59 2pw9A1 ALA 131 HA 0.16 0.13 0.32 -0.75 4.34 4.19 2pw9A1 ALA 131 HB3 0.10 0.01 0.04 -0.04 1.41 1.51 2pw9A1 GLU 132 H 0.02 0.48 -0.22 -0.55 8.60 8.33 2pw9A1 GLU 132 HA -0.01 0.10 0.61 -0.75 4.29 4.24 2pw9A1 GLU 132 HB2 0.06 0.14 -0.04 -0.04 2.09 2.21 2pw9A1 GLU 132 HB3 0.23 -0.05 0.05 -0.04 1.99 2.17 2pw9A1 GLU 132 HG2 0.20 0.03 -0.04 -0.04 2.34 2.48 2pw9A1 GLU 132 HG3 0.15 -0.04 0.03 -0.04 2.34 2.44 2pw9A1 ILE 133 H -0.25 0.40 -0.39 -0.55 8.25 7.46 2pw9A1 ILE 133 HA -0.33 -0.00 0.35 -0.75 4.18 3.44 2pw9A1 ILE 133 HB -0.59 0.22 0.11 -0.04 1.89 1.59 2pw9A1 ILE 133 HG12 -0.20 -0.08 -0.12 -0.04 1.49 1.06 2pw9A1 ILE 133 HG13 -0.33 0.08 -0.01 -0.04 1.21 0.91 2pw9A1 ILE 133 HG23 -0.33 -0.02 -0.21 -0.04 0.93 0.33 2pw9A1 ILE 133 HD13 -0.42 -0.00 -0.09 -0.04 0.88 0.33 2pw9A1 LYS 134 H -0.22 0.29 -0.12 -0.55 8.42 7.81 2pw9A1 LYS 134 HA -0.19 -0.01 0.44 -0.75 4.32 3.81 2pw9A1 LYS 134 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.69 2pw9A1 LYS 134 HB3 -0.09 0.06 0.09 -0.04 1.79 1.81 2pw9A1 LYS 134 HG2 -0.08 0.11 0.09 -0.04 1.46 1.53 2pw9A1 LYS 134 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 2pw9A1 LYS 134 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2pw9A1 LYS 134 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 2pw9A1 LYS 134 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 2pw9A1 LYS 134 HE3 0.06 0.04 0.05 -0.04 2.99 3.09 2pw9A1 SER 135 H -0.19 0.16 -0.36 -0.55 8.46 7.53 2pw9A1 SER 135 HA -0.09 0.07 0.55 -0.75 4.49 4.26 2pw9A1 SER 135 HB2 -0.13 0.09 0.02 -0.04 3.95 3.90 2pw9A1 SER 135 HB3 0.14 0.01 -0.02 -0.04 3.93 4.02 2pw9A1 PHE 136 H -0.72 0.64 -0.09 -0.55 8.34 7.62 2pw9A1 PHE 136 HA -0.99 -0.00 0.30 -0.75 4.62 3.18 2pw9A1 PHE 136 HB2 -1.90 0.04 -0.02 -0.04 3.15 1.23 2pw9A1 PHE 136 HB3 -0.76 0.10 0.08 -0.04 3.06 2.44 2pw9A1 PHE 136 HD2 -0.19 -0.02 -0.12 -0.04 7.28 6.91 2pw9A1 PHE 136 HE2 0.18 -0.02 -0.37 -0.04 7.38 7.12 2pw9A1 PHE 136 HZ 0.21 0.12 -0.19 -0.04 7.32 7.41 2pw9A1 ILE 137 H -0.41 0.64 -0.17 -0.55 8.25 7.75 2pw9A1 ILE 137 HA -0.85 -0.01 0.19 -0.75 4.18 2.76 2pw9A1 ILE 137 HB -0.31 0.04 0.03 -0.04 1.89 1.61 2pw9A1 ILE 137 HG12 -1.24 -0.07 -0.17 -0.04 1.49 -0.03 2pw9A1 ILE 137 HG13 -0.58 0.21 -0.06 -0.04 1.21 0.74 2pw9A1 ILE 137 HG23 -0.25 -0.01 -0.19 -0.04 0.93 0.44 2pw9A1 ILE 137 HD13 -0.27 0.00 -0.44 -0.04 0.88 0.13 2pw9A1 ARG 138 H -0.17 0.51 -0.13 -0.55 8.46 8.12 2pw9A1 ARG 138 HA 0.03 -0.00 0.44 -0.75 4.34 4.06 2pw9A1 ARG 138 HB2 -0.10 0.22 0.23 -0.04 1.90 2.22 2pw9A1 ARG 138 HB3 -0.11 -0.01 -0.12 -0.04 1.80 1.52 2pw9A1 ARG 138 HG2 -0.13 -0.03 -0.01 -0.04 1.67 1.45 2pw9A1 ARG 138 HG3 -0.06 -0.05 0.04 -0.04 1.67 1.56 2pw9A1 ARG 138 HD2 -0.07 -0.09 0.06 -0.04 3.22 3.08 2pw9A1 ARG 138 HD3 -0.09 0.34 0.06 -0.04 3.22 3.49 2pw9A1 GLU 139 H -0.01 0.69 -0.17 -0.55 8.60 8.55 2pw9A1 GLU 139 HA 0.03 0.04 0.47 -0.75 4.29 4.08 2pw9A1 GLU 139 HB2 0.23 0.23 0.10 -0.04 2.09 2.61 2pw9A1 GLU 139 HB3 0.20 -0.04 -0.07 -0.04 1.99 2.03 2pw9A1 GLU 139 HG2 0.08 -0.00 0.01 -0.04 2.34 2.39 2pw9A1 GLU 139 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.32 2pw9A1 ALA 140 H -0.01 0.52 -0.27 -0.55 8.40 8.09 2pw9A1 ALA 140 HA -0.26 0.01 0.39 -0.75 4.34 3.72 2pw9A1 ALA 140 HB3 0.10 0.01 0.01 -0.04 1.41 1.50 2pw9A1 LEU 141 H -0.04 0.71 0.01 -0.55 8.37 8.50 2pw9A1 LEU 141 HA -0.03 -0.05 0.23 -0.75 4.35 3.74 2pw9A1 LEU 141 HB2 0.03 0.08 0.07 -0.04 1.64 1.77 2pw9A1 LEU 141 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 2pw9A1 LEU 141 HG 0.01 0.20 0.08 -0.04 1.64 1.90 2pw9A1 LEU 141 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2pw9A1 LEU 141 HD23 0.15 -0.03 -0.06 -0.04 0.89 0.90 2pw9A1 HIS 142 H 0.06 0.35 -0.57 -0.55 8.41 7.71 2pw9A1 HIS 142 HA -0.06 0.10 0.62 -0.75 4.63 4.53 2pw9A1 HIS 142 HB2 -0.05 0.16 0.07 -0.04 3.26 3.40 2pw9A1 HIS 142 HB3 -0.04 -0.07 0.05 -0.04 3.20 3.09 2pw9A1 HIS 142 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2pw9A1 HIS 142 HE1 -0.03 -0.05 -0.04 -0.04 7.75 7.58 2pw9A1 SER 143 H -0.25 0.52 -0.37 -0.55 8.46 7.81 2pw9A1 SER 143 HA -0.07 0.02 0.17 -0.75 4.49 3.85 2pw9A1 SER 143 HB2 -0.31 0.21 0.16 -0.04 3.95 3.97 2pw9A1 SER 143 HB3 -0.87 -0.02 0.10 -0.04 3.93 3.10 2pw9A1 SER 144 H -0.10 0.26 -0.24 -0.55 8.46 7.84 2pw9A1 SER 144 HA 0.01 0.23 0.84 -0.75 4.49 4.81 2pw9A1 SER 144 HB2 0.11 0.10 -0.14 -0.04 3.95 3.98 2pw9A1 SER 144 HB3 0.16 -0.00 -0.06 -0.04 3.93 3.99 2pw9A1 PRO 145 HA -0.08 0.25 0.77 -0.51 4.44 4.88 2pw9A1 PRO 145 HB2 -0.07 -0.02 0.03 -0.04 2.28 2.18 2pw9A1 PRO 145 HB3 -0.04 0.09 0.06 -0.04 2.02 2.08 2pw9A1 PRO 145 HG2 -0.02 -0.02 -0.06 -0.04 2.03 1.89 2pw9A1 PRO 145 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 2pw9A1 PRO 145 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 2pw9A1 PRO 145 HD3 -0.01 0.25 0.13 -0.04 3.65 3.98 2pw9A1 LEU 146 H -0.01 0.11 -0.31 -0.55 8.37 7.61 2pw9A1 LEU 146 HA -0.06 0.07 0.22 -0.75 4.35 3.84 2pw9A1 LEU 146 HB2 0.01 0.01 -0.01 -0.04 1.64 1.60 2pw9A1 LEU 146 HB3 -0.02 0.00 -0.19 -0.04 1.64 1.40 2pw9A1 LEU 146 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2pw9A1 LEU 146 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 2pw9A1 LEU 146 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2pw9A1 GLY 147 H -0.04 0.20 -0.29 -0.55 8.43 7.75 2pw9A1 GLY 147 HA2 -0.10 -0.08 0.47 -0.51 4.01 3.80 2pw9A1 GLY 147 HA3 -0.06 0.14 0.25 -0.51 4.01 3.82 2pw9A1 PRO 148 HA -0.17 0.07 0.55 -0.51 4.44 4.38 2pw9A1 PRO 148 HB2 -0.13 0.07 0.02 -0.04 2.28 2.19 2pw9A1 PRO 148 HB3 -0.09 0.01 0.07 -0.04 2.02 1.96 2pw9A1 PRO 148 HG2 -0.12 0.09 0.08 -0.04 2.03 2.04 2pw9A1 PRO 148 HG3 -0.10 0.03 0.06 -0.04 2.03 1.97 2pw9A1 PRO 148 HD2 -0.10 0.01 -0.15 -0.04 3.68 3.40 2pw9A1 PRO 148 HD3 -0.08 0.10 0.07 -0.04 3.65 3.70 2pw9A1 GLN 149 H -0.22 0.34 -0.38 -0.55 8.47 7.66 2pw9A1 GLN 149 HA -0.34 0.08 0.50 -0.75 4.36 3.84 2pw9A1 GLN 149 HB2 -0.20 0.00 0.06 -0.04 2.15 1.97 2pw9A1 GLN 149 HB3 -0.51 -0.08 -0.08 -0.04 2.02 1.31 2pw9A1 GLN 149 HG2 -0.56 -0.03 -0.04 -0.04 2.40 1.73 2pw9A1 GLN 149 HG3 -0.24 0.06 -0.03 -0.04 2.39 2.14 2pw9A1 GLN 149 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.81 2pw9A1 GLN 149 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.48 2pw9A1 THR 150 H -0.24 0.48 0.02 -0.55 8.28 7.99 2pw9A1 THR 150 HA -0.03 0.41 0.75 -0.75 4.39 4.77 2pw9A1 THR 150 HB 0.00 -0.18 0.01 -0.04 4.32 4.11 2pw9A1 THR 150 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.93 2pw9A1 HIS 151 H -0.43 0.48 0.09 -0.55 8.41 8.01 2pw9A1 HIS 151 HA -0.05 0.04 0.38 -0.75 4.63 4.24 2pw9A1 HIS 151 HB2 -0.02 0.08 0.08 -0.04 3.26 3.36 2pw9A1 HIS 151 HB3 -0.03 -0.07 0.18 -0.04 3.20 3.24 2pw9A1 HIS 151 HD2 -0.04 -0.08 0.02 -0.04 6.97 6.83 2pw9A1 HIS 151 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 2pw9A1 CYS 152 H -0.04 -0.00 -0.40 -0.55 8.50 7.51 2pw9A1 CYS 152 HA -0.02 0.23 0.88 -0.75 4.58 4.92 2pw9A1 CYS 152 HB2 0.02 0.21 -0.09 -0.04 2.97 3.06 2pw9A1 CYS 152 HB3 -0.00 -0.11 -0.01 -0.04 2.97 2.81 2pw9A1 VAL 153 H -0.08 0.18 -0.03 -0.55 8.24 7.76 2pw9A1 VAL 153 HA -0.02 0.28 0.86 -0.75 4.13 4.49 2pw9A1 VAL 153 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 2pw9A1 VAL 153 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.56 2pw9A1 VAL 153 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.60 2pw9A1 HIS 154 H 0.09 0.64 0.20 -0.55 8.41 8.80 2pw9A1 HIS 154 HA -0.03 0.19 0.86 -0.75 4.63 4.90 2pw9A1 HIS 154 HB2 -0.04 0.01 -0.16 -0.04 3.26 3.03 2pw9A1 HIS 154 HB3 -0.07 -0.03 -0.02 -0.04 3.20 3.03 2pw9A1 HIS 154 HD2 -0.02 0.16 -0.13 -0.04 6.97 6.94 2pw9A1 HIS 154 HE1 -0.04 0.08 -0.03 -0.04 7.75 7.71 2pw9A1 GLY 155 H 0.05 0.11 0.24 -0.55 8.43 8.29 2pw9A1 GLY 155 HA2 -0.18 0.33 1.12 -0.51 4.01 4.77 2pw9A1 GLY 155 HA3 -0.08 0.05 0.28 -0.51 4.01 3.76 2pw9A1 CYS 156 H -0.44 0.69 0.35 -0.55 8.50 8.55 2pw9A1 CYS 156 HA -0.04 0.28 0.99 -0.75 4.58 5.06 2pw9A1 CYS 156 HB2 -0.05 -0.12 -0.28 -0.04 2.97 2.47 2pw9A1 CYS 156 HB3 -0.01 0.07 -0.10 -0.04 2.97 2.89 2pw9A1 GLY 157 H 0.22 0.54 0.38 -0.55 8.43 9.02 2pw9A1 GLY 157 HA2 0.20 0.20 1.04 -0.51 4.01 4.95 2pw9A1 GLY 157 HA3 0.48 0.03 0.43 -0.51 4.01 4.44 2pw9A1 LEU 158 H 0.20 0.48 0.36 -0.55 8.37 8.86 2pw9A1 LEU 158 HA 0.22 0.39 1.10 -0.75 4.35 5.30 2pw9A1 LEU 158 HB2 0.03 -0.12 0.10 -0.04 1.64 1.61 2pw9A1 LEU 158 HB3 -0.02 0.05 -0.13 -0.04 1.64 1.49 2pw9A1 LEU 158 HG 0.10 -0.08 -0.28 -0.04 1.64 1.34 2pw9A1 LEU 158 HD13 0.02 0.04 -0.17 -0.04 0.93 0.77 2pw9A1 LEU 158 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 2pw9A1 TRP 159 H -0.11 0.63 0.31 -0.55 7.97 8.25 2pw9A1 TRP 159 HA -0.43 0.28 0.94 -0.75 4.62 4.66 2pw9A1 TRP 159 HB2 -2.63 -0.02 -0.11 -0.04 3.23 0.43 2pw9A1 TRP 159 HB3 -1.00 -0.04 0.14 -0.04 3.23 2.29 2pw9A1 TRP 159 HD1 -0.06 -0.02 -0.22 -0.04 7.22 6.87 2pw9A1 TRP 159 HE1 -0.00 -0.05 -0.11 -0.04 10.20 10.00 2pw9A1 TRP 159 HE3 -0.33 0.01 -0.28 -0.04 7.59 6.95 2pw9A1 TRP 159 HZ2 -0.02 -0.01 -0.19 -0.04 7.44 7.18 2pw9A1 TRP 159 HZ3 -0.00 0.04 -0.23 -0.04 7.13 6.89 2pw9A1 TRP 159 HH2 -0.02 0.07 -0.28 -0.04 7.19 6.92 2pw9A1 ASN 160 H -0.65 0.55 0.35 -0.55 8.53 8.24 2pw9A1 ASN 160 HA -0.52 0.07 0.34 -0.75 4.76 3.90 2pw9A1 ASN 160 HB2 -0.29 -0.03 0.26 -0.04 2.88 2.77 2pw9A1 ASN 160 HB3 -0.55 0.18 0.22 -0.04 2.79 2.60 2pw9A1 ASN 160 HD21 -0.17 -0.05 -0.08 -0.04 7.03 6.69 2pw9A1 ASN 160 HD22 -0.24 0.03 -0.29 -0.04 7.74 7.20 2pw9A1 ASN 161 H -0.04 0.19 0.17 -0.55 8.53 8.30 2pw9A1 ASN 161 HA -0.07 0.03 0.36 -0.75 4.76 4.34 2pw9A1 ASN 161 HB2 -0.21 0.08 -0.30 -0.04 2.88 2.41 2pw9A1 ASN 161 HB3 -0.14 0.03 0.19 -0.04 2.79 2.83 2pw9A1 ASN 161 HD21 -0.05 0.03 0.01 -0.04 7.03 6.97 2pw9A1 ASN 161 HD22 -0.12 -0.00 -0.10 -0.04 7.74 7.47 2pw9A1 GLY 162 H -0.28 0.01 -0.31 -0.55 8.43 7.30 2pw9A1 GLY 162 HA2 0.10 -0.05 0.22 -0.51 4.01 3.77 2pw9A1 GLY 162 HA3 -0.07 0.05 0.30 -0.51 4.01 3.78 2pw9A1 ARG 163 H -1.51 0.39 -0.19 -0.55 8.46 6.60 2pw9A1 ARG 163 HA -0.78 0.08 0.79 -0.75 4.34 3.68 2pw9A1 ARG 163 HB2 -0.35 0.09 -0.36 -0.04 1.90 1.24 2pw9A1 ARG 163 HB3 -0.46 0.00 -0.10 -0.04 1.80 1.20 2pw9A1 ARG 163 HG2 -0.25 0.07 -0.19 -0.04 1.67 1.26 2pw9A1 ARG 163 HG3 -0.18 -0.02 -0.02 -0.04 1.67 1.40 2pw9A1 ARG 163 HD2 -0.14 0.05 -0.12 -0.04 3.22 2.96 2pw9A1 ARG 163 HD3 -0.16 -0.03 -0.07 -0.04 3.22 2.92 2pw9A1 LEU 164 H -0.19 0.18 0.08 -0.55 8.37 7.89 2pw9A1 LEU 164 HA 0.06 0.10 0.72 -0.75 4.35 4.47 2pw9A1 LEU 164 HB2 0.49 -0.03 -0.01 -0.04 1.64 2.05 2pw9A1 LEU 164 HB3 0.14 0.02 0.10 -0.04 1.64 1.85 2pw9A1 LEU 164 HG 0.19 0.01 -0.32 -0.04 1.64 1.48 2pw9A1 LEU 164 HD13 0.53 0.01 -0.12 -0.04 0.93 1.31 2pw9A1 LEU 164 HD23 0.10 -0.03 -0.28 -0.04 0.89 0.64 2pw9A1 GLN 165 H -0.12 0.53 0.44 -0.55 8.47 8.78 2pw9A1 GLN 165 HA -0.10 0.07 0.42 -0.75 4.36 3.99 2pw9A1 GLN 165 HB2 -0.17 -0.03 0.08 -0.04 2.15 1.98 2pw9A1 GLN 165 HB3 -0.08 -0.02 0.13 -0.04 2.02 2.01 2pw9A1 GLN 165 HG2 -0.04 0.10 -0.04 -0.04 2.40 2.38 2pw9A1 GLN 165 HG3 -0.08 0.03 0.05 -0.04 2.39 2.35 2pw9A1 GLN 165 HE21 -0.06 -0.05 -0.13 -0.04 6.97 6.69 2pw9A1 GLN 165 HE22 -0.06 0.10 -0.09 -0.04 7.69 7.61 2pw9A1 VAL 166 H 0.04 0.21 0.24 -0.55 8.24 8.19 2pw9A1 VAL 166 HA -0.01 0.24 0.67 -0.75 4.13 4.27 2pw9A1 VAL 166 HB -0.12 -0.05 -0.01 -0.04 2.12 1.90 2pw9A1 VAL 166 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 2pw9A1 VAL 166 HG23 0.10 -0.03 -0.15 -0.04 0.95 0.84 2pw9A1 TYR 167 H -0.19 0.29 0.11 -0.55 8.29 7.95 2pw9A1 TYR 167 HA -0.02 0.22 0.81 -0.75 4.56 4.81 2pw9A1 TYR 167 HB2 0.07 0.04 -0.19 -0.04 3.06 2.93 2pw9A1 TYR 167 HB3 -0.02 0.02 -0.02 -0.04 2.98 2.92 2pw9A1 TYR 167 HD2 0.07 -0.03 -0.23 -0.04 7.15 6.92 2pw9A1 TYR 167 HE2 0.06 -0.08 -0.24 -0.04 6.85 6.55 2pw9A1 HIS 168 H -0.44 0.68 0.35 -0.55 8.41 8.46 2pw9A1 HIS 168 HA -0.09 0.11 0.84 -0.75 4.63 4.74 2pw9A1 HIS 168 HB2 -0.09 0.08 0.08 -0.04 3.26 3.29 2pw9A1 HIS 168 HB3 -0.05 0.05 0.05 -0.04 3.20 3.20 2pw9A1 HIS 168 HD2 -0.00 0.03 -0.28 -0.04 6.97 6.66 2pw9A1 HIS 168 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 2pw9A1 GLU 169 H -0.01 0.17 0.17 -0.55 8.60 8.38 2pw9A1 GLU 169 HA -0.09 0.26 0.91 -0.75 4.29 4.61 2pw9A1 GLU 169 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 2pw9A1 GLU 169 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2pw9A1 GLU 169 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.19 2pw9A1 GLU 169 HG3 -0.03 -0.07 -0.38 -0.04 2.34 1.83 2pw9A1 ASP 170 H -0.00 0.61 0.30 -0.55 8.40 8.75 2pw9A1 ASP 170 HA -0.05 0.12 0.46 -0.75 4.63 4.40 2pw9A1 ASP 170 HB2 -0.06 0.15 -0.29 -0.04 2.71 2.47 2pw9A1 ASP 170 HB3 -0.02 0.07 -0.10 -0.04 2.70 2.60 2pw9A1 VAL 171 H -0.04 0.09 0.19 -0.55 8.24 7.93 2pw9A1 VAL 171 HA 0.02 0.29 0.71 -0.75 4.13 4.40 2pw9A1 VAL 171 HB 0.02 0.05 0.06 -0.04 2.12 2.21 2pw9A1 VAL 171 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 2pw9A1 VAL 171 HG23 -0.02 -0.04 -0.13 -0.04 0.95 0.72 2pw9A1 GLY 172 H -0.01 0.04 -0.09 -0.55 8.43 7.83 2pw9A1 GLY 172 HA2 0.07 0.24 0.83 -0.51 4.01 4.64 2pw9A1 GLY 172 HA3 0.05 0.03 0.29 -0.51 4.01 3.87 2pw9A1 ARG 173 H -0.12 0.25 0.13 -0.55 8.46 8.17 2pw9A1 ARG 173 HA -0.16 0.08 0.26 -0.75 4.34 3.77 2pw9A1 ARG 173 HB2 -0.41 0.04 0.02 -0.04 1.90 1.51 2pw9A1 ARG 173 HB3 -1.02 0.05 0.09 -0.04 1.80 0.88 2pw9A1 ARG 173 HG2 -0.28 0.01 0.15 -0.04 1.67 1.52 2pw9A1 ARG 173 HG3 -0.44 0.00 0.00 -0.04 1.67 1.19 2pw9A1 ARG 173 HD2 -0.42 -0.10 0.09 -0.04 3.22 2.75 2pw9A1 ARG 173 HD3 -0.32 0.06 0.08 -0.04 3.22 3.01 2pw9A1 HIS 174 H 0.05 0.07 -0.25 -0.55 8.41 7.74 2pw9A1 HIS 174 HA 0.00 0.12 0.37 -0.75 4.63 4.36 2pw9A1 HIS 174 HB2 0.04 -0.05 0.04 -0.04 3.26 3.25 2pw9A1 HIS 174 HB3 0.06 0.15 -0.08 -0.04 3.20 3.29 2pw9A1 HIS 174 HD2 0.01 0.11 -0.18 -0.04 6.97 6.86 2pw9A1 HIS 174 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2pw9A1 ASN 175 H 0.14 0.05 -0.20 -0.55 8.53 7.97 2pw9A1 ASN 175 HA 0.38 0.12 0.55 -0.75 4.76 5.06 2pw9A1 ASN 175 HB2 -0.04 0.02 0.06 -0.04 2.88 2.87 2pw9A1 ASN 175 HB3 -0.26 0.04 -0.05 -0.04 2.79 2.48 2pw9A1 ASN 175 HD21 -0.06 0.15 0.07 -0.04 7.03 7.15 2pw9A1 ASN 175 HD22 -0.15 -0.17 0.16 -0.04 7.74 7.55 2pw9A1 ALA 176 H 0.02 0.40 -0.30 -0.55 8.40 7.96 2pw9A1 ALA 176 HA 0.01 0.07 0.15 -0.75 4.34 3.81 2pw9A1 ALA 176 HB3 -0.03 0.04 -0.18 -0.04 1.41 1.20 2pw9A1 VAL 177 H 0.01 0.38 -0.33 -0.55 8.24 7.76 2pw9A1 VAL 177 HA 0.02 0.05 0.40 -0.75 4.13 3.84 2pw9A1 VAL 177 HB 0.02 0.07 0.11 -0.04 2.12 2.28 2pw9A1 VAL 177 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 2pw9A1 VAL 177 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.82 2pw9A1 ASP 178 H 0.13 0.59 -0.11 -0.55 8.40 8.47 2pw9A1 ASP 178 HA 0.07 0.05 0.39 -0.75 4.63 4.38 2pw9A1 ASP 178 HB2 0.36 0.04 0.11 -0.04 2.71 3.17 2pw9A1 ASP 178 HB3 0.10 -0.06 -0.20 -0.04 2.70 2.51 2pw9A1 LYS 179 H 0.09 0.49 -0.46 -0.55 8.42 7.99 2pw9A1 LYS 179 HA -0.09 -0.05 0.11 -0.75 4.32 3.54 2pw9A1 LYS 179 HB2 -0.06 0.17 0.05 -0.04 1.87 1.99 2pw9A1 LYS 179 HB3 -0.61 -0.07 -0.03 -0.04 1.79 1.04 2pw9A1 LYS 179 HG2 0.06 -0.09 -0.00 -0.04 1.46 1.39 2pw9A1 LYS 179 HG3 0.13 0.21 -0.01 -0.04 1.46 1.75 2pw9A1 LYS 179 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 2pw9A1 LYS 179 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 2pw9A1 LYS 179 HE2 -0.12 -0.02 -0.00 -0.04 2.99 2.81 2pw9A1 LYS 179 HE3 -0.20 -0.13 -0.08 -0.04 2.99 2.55 2pw9A1 VAL 180 H 0.01 0.42 -0.28 -0.55 8.24 7.84 2pw9A1 VAL 180 HA 0.13 -0.01 0.40 -0.75 4.13 3.90 2pw9A1 VAL 180 HB 0.06 0.12 0.09 -0.04 2.12 2.35 2pw9A1 VAL 180 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.69 2pw9A1 VAL 180 HG23 0.19 -0.02 -0.21 -0.04 0.95 0.87 2pw9A1 LEU 181 H -0.01 0.58 -0.12 -0.55 8.37 8.27 2pw9A1 LEU 181 HA -0.11 0.05 0.38 -0.75 4.35 3.92 2pw9A1 LEU 181 HB2 -0.04 0.07 0.07 -0.04 1.64 1.69 2pw9A1 LEU 181 HB3 -0.23 0.00 -0.06 -0.04 1.64 1.31 2pw9A1 LEU 181 HG 0.02 0.11 -0.17 -0.04 1.64 1.57 2pw9A1 LEU 181 HD13 0.16 0.00 -0.08 -0.04 0.93 0.97 2pw9A1 LEU 181 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 2pw9A1 GLY 182 H -0.07 0.64 -0.24 -0.55 8.43 8.21 2pw9A1 GLY 182 HA2 -0.07 -0.03 0.32 -0.51 4.01 3.72 2pw9A1 GLY 182 HA3 -0.07 0.24 0.36 -0.51 4.01 4.03 2pw9A1 SER 183 H -0.08 0.49 -0.36 -0.55 8.46 7.96 2pw9A1 SER 183 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 2pw9A1 SER 183 HB2 0.08 0.23 0.06 -0.04 3.95 4.28 2pw9A1 SER 183 HB3 0.08 -0.03 -0.29 -0.04 3.93 3.65 2pw9A1 ILE 184 H -0.04 0.44 -0.27 -0.55 8.25 7.83 2pw9A1 ILE 184 HA -0.04 0.18 0.33 -0.75 4.18 3.91 2pw9A1 ILE 184 HB -0.12 0.14 0.07 -0.04 1.89 1.94 2pw9A1 ILE 184 HG12 -0.03 -0.09 -0.55 -0.04 1.49 0.78 2pw9A1 ILE 184 HG13 -0.02 0.10 -0.14 -0.04 1.21 1.10 2pw9A1 ILE 184 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2pw9A1 ILE 184 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 2pw9A1 LEU 185 H -0.10 0.59 -0.21 -0.55 8.37 8.09 2pw9A1 LEU 185 HA -0.08 -0.02 0.22 -0.75 4.35 3.72 2pw9A1 LEU 185 HB2 -0.08 0.02 -0.00 -0.04 1.64 1.53 2pw9A1 LEU 185 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2pw9A1 LEU 185 HG -0.32 0.08 -0.08 -0.04 1.64 1.28 2pw9A1 LEU 185 HD13 -0.21 -0.02 -0.31 -0.04 0.93 0.35 2pw9A1 LEU 185 HD23 -0.12 -0.00 -0.27 -0.04 0.89 0.45 2pw9A1 LEU 186 H -0.03 0.33 -0.57 -0.55 8.37 7.56 2pw9A1 LEU 186 HA -0.01 0.19 0.86 -0.75 4.35 4.64 2pw9A1 LEU 186 HB2 -0.00 0.02 0.05 -0.04 1.64 1.66 2pw9A1 LEU 186 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 2pw9A1 LEU 186 HG -0.02 0.11 -0.12 -0.04 1.64 1.57 2pw9A1 LEU 186 HD13 -0.00 -0.04 -0.22 -0.04 0.93 0.63 2pw9A1 LEU 186 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2pw9A1 GLY 187 H -0.02 0.54 -0.26 -0.55 8.43 8.14 2pw9A1 GLY 187 HA2 -0.02 0.05 0.34 -0.51 4.01 3.88 2pw9A1 GLY 187 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2pw9A1 ARG 188 H -0.00 0.44 -0.25 -0.55 8.46 8.09 2pw9A1 ARG 188 HA 0.00 0.14 0.75 -0.75 4.34 4.47 2pw9A1 ARG 188 HB2 0.03 -0.01 0.00 -0.04 1.90 1.88 2pw9A1 ARG 188 HB3 0.03 -0.06 0.08 -0.04 1.80 1.82 2pw9A1 ARG 188 HG2 0.01 0.02 -0.07 -0.04 1.67 1.59 2pw9A1 ARG 188 HG3 0.01 0.15 -0.23 -0.04 1.67 1.56 2pw9A1 ARG 188 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 2pw9A1 ARG 188 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 2pw9A1 ALA 189 H -0.01 0.32 -0.15 -0.55 8.40 8.01 2pw9A1 ALA 189 HA -0.03 0.10 0.39 -0.75 4.34 4.05 2pw9A1 ALA 189 HB3 0.01 0.01 -0.28 -0.04 1.41 1.10 2pw9A1 SER 190 H -0.06 0.15 0.02 -0.55 8.46 8.02 2pw9A1 SER 190 HA -0.04 0.19 0.83 -0.75 4.49 4.73 2pw9A1 SER 190 HB2 -0.05 0.07 -0.03 -0.04 3.95 3.91 2pw9A1 SER 190 HB3 -0.08 0.03 0.02 -0.04 3.93 3.86 2pw9A1 ASN 191 H -0.03 0.20 0.12 -0.55 8.53 8.28 2pw9A1 ASN 191 HA -0.02 0.12 0.65 -0.75 4.76 4.76 2pw9A1 ASN 191 HB2 0.00 0.03 -0.13 -0.04 2.88 2.74 2pw9A1 ASN 191 HB3 -0.03 0.01 0.06 -0.04 2.79 2.79 2pw9A1 ASN 191 HD21 0.02 -0.08 0.07 -0.04 7.03 7.00 2pw9A1 ASN 191 HD22 0.02 0.59 0.33 -0.04 7.74 8.64 2pw9A1 ASN 192 H -0.03 -0.00 -0.24 -0.55 8.53 7.71 2pw9A1 ASN 192 HA 0.04 0.13 0.70 -0.75 4.76 4.88 2pw9A1 ASN 192 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2pw9A1 ASN 192 HB3 -0.00 -0.01 0.19 -0.04 2.79 2.93 2pw9A1 ASN 192 HD21 0.14 0.02 -0.02 -0.04 7.03 7.12 2pw9A1 ASN 192 HD22 0.07 0.01 0.07 -0.04 7.74 7.85 2pw9A1 SER 193 H -0.03 0.52 0.18 -0.55 8.46 8.58 2pw9A1 SER 193 HA -0.79 0.15 0.76 -0.75 4.49 3.85 2pw9A1 SER 193 HB2 -0.07 0.04 -0.23 -0.04 3.95 3.64 2pw9A1 SER 193 HB3 -0.15 -0.07 -0.14 -0.04 3.93 3.53 2pw9A1 ALA 194 H -0.25 0.55 0.32 -0.55 8.40 8.48 2pw9A1 ALA 194 HA 0.20 0.24 0.93 -0.75 4.34 4.95 2pw9A1 ALA 194 HB3 0.35 -0.02 -0.01 -0.04 1.41 1.69 2pw9A1 VAL 195 H 0.19 0.71 0.30 -0.55 8.24 8.89 2pw9A1 VAL 195 HA 0.33 0.35 1.09 -0.75 4.13 5.14 2pw9A1 VAL 195 HB 0.11 0.00 0.00 -0.04 2.12 2.20 2pw9A1 VAL 195 HG13 0.08 0.04 0.13 -0.04 0.97 1.18 2pw9A1 VAL 195 HG23 0.10 -0.00 -0.06 -0.04 0.95 0.95 2pw9A1 TYR 196 H 0.40 0.48 0.30 -0.55 8.29 8.92 2pw9A1 TYR 196 HA -0.10 0.23 0.82 -0.75 4.56 4.76 2pw9A1 TYR 196 HB2 -0.95 0.01 -0.15 -0.04 3.06 1.93 2pw9A1 TYR 196 HB3 -0.72 -0.04 -0.01 -0.04 2.98 2.17 2pw9A1 TYR 196 HD2 -0.22 -0.03 -0.24 -0.04 7.15 6.62 2pw9A1 TYR 196 HE2 -0.10 0.02 -0.23 -0.04 6.85 6.51 2pw9A1 THR 197 H -0.46 0.55 0.31 -0.55 8.28 8.12 2pw9A1 THR 197 HA -0.27 0.27 1.00 -0.75 4.39 4.64 2pw9A1 THR 197 HB -0.12 0.06 -0.07 -0.04 4.32 4.14 2pw9A1 THR 197 HG23 -0.18 0.10 -0.01 -0.04 1.22 1.08 2pw9A1 THR 198 H -0.15 0.47 0.32 -0.55 8.28 8.37 2pw9A1 THR 198 HA -0.22 0.10 0.87 -0.75 4.39 4.39 2pw9A1 THR 198 HB 0.00 0.06 0.19 -0.04 4.32 4.54 2pw9A1 THR 198 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 2pw9A1 GLY 199 H -0.14 0.03 -0.16 -0.55 8.43 7.61 2pw9A1 GLY 199 HA2 -0.12 0.13 0.63 -0.51 4.01 4.14 2pw9A1 GLY 199 HA3 -0.32 -0.02 0.26 -0.51 4.01 3.43 2pw9A1 ARG 200 H -0.15 0.07 0.13 -0.55 8.46 7.96 2pw9A1 ARG 200 HA -0.13 0.20 0.50 -0.75 4.34 4.15 2pw9A1 ARG 200 HB2 -0.09 -0.08 0.09 -0.04 1.90 1.78 2pw9A1 ARG 200 HB3 -0.09 -0.01 -0.13 -0.04 1.80 1.53 2pw9A1 ARG 200 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.56 2pw9A1 ARG 200 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 2pw9A1 ARG 200 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 2pw9A1 ARG 200 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2pw9A1 LEU 201 H -0.15 0.71 0.24 -0.55 8.37 8.62 2pw9A1 LEU 201 HA -0.12 0.11 0.58 -0.75 4.35 4.17 2pw9A1 LEU 201 HB2 -0.15 -0.05 0.18 -0.04 1.64 1.58 2pw9A1 LEU 201 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 2pw9A1 LEU 201 HG -0.14 0.03 -0.14 -0.04 1.64 1.35 2pw9A1 LEU 201 HD13 -0.09 0.01 -0.23 -0.04 0.93 0.57 2pw9A1 LEU 201 HD23 -0.10 0.02 -0.28 -0.04 0.89 0.49 2pw9A1 THR 202 H -0.10 0.41 -0.13 -0.55 8.28 7.92 2pw9A1 THR 202 HA -0.04 -0.03 0.72 -0.75 4.39 4.28 2pw9A1 THR 202 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 2pw9A1 THR 202 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.08 2pw9A1 SER 203 H 0.01 0.14 0.12 -0.55 8.46 8.19 2pw9A1 SER 203 HA 0.01 0.12 0.10 -0.75 4.49 3.97 2pw9A1 SER 203 HB2 0.03 0.19 -0.08 -0.04 3.95 4.04 2pw9A1 SER 203 HB3 0.01 -0.08 0.03 -0.04 3.93 3.86 2pw9A1 ASP 204 H 0.09 0.06 -0.06 -0.55 8.40 7.94 2pw9A1 ASP 204 HA 0.07 0.17 0.39 -0.75 4.63 4.50 2pw9A1 ASP 204 HB2 0.05 -0.01 0.05 -0.04 2.71 2.75 2pw9A1 ASP 204 HB3 0.41 -0.07 -0.04 -0.04 2.70 2.96 2pw9A1 MET 205 H 0.06 0.04 -0.44 -0.55 8.47 7.58 2pw9A1 MET 205 HA -0.01 0.08 0.33 -0.75 4.52 4.17 2pw9A1 MET 205 HB2 -0.08 0.07 0.08 -0.04 2.15 2.18 2pw9A1 MET 205 HB3 -0.11 0.06 -0.09 -0.04 2.03 1.85 2pw9A1 MET 205 HG2 -0.34 -0.14 -0.05 -0.04 2.63 2.06 2pw9A1 MET 205 HG3 -0.26 0.22 0.09 -0.04 2.56 2.56 2pw9A1 MET 205 HE3 -0.23 0.03 -0.15 -0.04 2.10 1.70 2pw9A1 VAL 206 H -0.00 0.36 -0.10 -0.55 8.24 7.94 2pw9A1 VAL 206 HA -0.00 0.07 0.46 -0.75 4.13 3.90 2pw9A1 VAL 206 HB -0.01 0.02 0.10 -0.04 2.12 2.20 2pw9A1 VAL 206 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.69 2pw9A1 VAL 206 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 2pw9A1 LEU 207 H 0.06 0.45 -0.13 -0.55 8.37 8.20 2pw9A1 LEU 207 HA 0.18 0.08 0.29 -0.75 4.35 4.15 2pw9A1 LEU 207 HB2 0.09 0.02 0.04 -0.04 1.64 1.76 2pw9A1 LEU 207 HB3 0.08 0.00 0.07 -0.04 1.64 1.75 2pw9A1 LEU 207 HG 0.09 0.03 -0.21 -0.04 1.64 1.50 2pw9A1 LEU 207 HD13 0.22 0.06 -0.05 -0.04 0.93 1.12 2pw9A1 LEU 207 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 2pw9A1 LYS 208 H 0.09 0.42 -0.24 -0.55 8.42 8.13 2pw9A1 LYS 208 HA 0.17 0.08 0.36 -0.75 4.32 4.18 2pw9A1 LYS 208 HB2 0.08 0.05 0.06 -0.04 1.87 2.03 2pw9A1 LYS 208 HB3 0.12 -0.05 -0.09 -0.04 1.79 1.72 2pw9A1 LYS 208 HG2 0.11 0.01 0.02 -0.04 1.46 1.56 2pw9A1 LYS 208 HG3 0.10 0.23 0.10 -0.04 1.46 1.85 2pw9A1 LYS 208 HD2 0.10 -0.06 -0.04 -0.04 1.69 1.65 2pw9A1 LYS 208 HD3 0.11 -0.05 -0.10 -0.04 1.68 1.60 2pw9A1 LYS 208 HE2 0.23 -0.02 -0.13 -0.04 2.99 3.02 2pw9A1 LYS 208 HE3 0.23 -0.11 -0.03 -0.04 2.99 3.03 2pw9A1 CYS 209 H 0.07 0.30 -0.31 -0.55 8.50 8.01 2pw9A1 CYS 209 HA 0.06 -0.03 0.33 -0.75 4.58 4.19 2pw9A1 CYS 209 HB2 0.03 0.09 0.11 -0.04 2.97 3.17 2pw9A1 CYS 209 HB3 0.04 -0.00 -0.03 -0.04 2.97 2.94 2pw9A1 ALA 210 H 0.09 0.64 -0.13 -0.55 8.40 8.45 2pw9A1 ALA 210 HA 0.05 0.11 0.37 -0.75 4.34 4.12 2pw9A1 ALA 210 HB3 -0.04 -0.01 -0.00 -0.04 1.41 1.32 2pw9A1 ARG 211 H 0.24 0.57 -0.11 -0.55 8.46 8.61 2pw9A1 ARG 211 HA 0.23 0.06 0.43 -0.75 4.34 4.31 2pw9A1 ARG 211 HB2 0.24 0.02 0.12 -0.04 1.90 2.24 2pw9A1 ARG 211 HB3 0.11 -0.04 0.04 -0.04 1.80 1.87 2pw9A1 ARG 211 HG2 0.11 -0.02 0.00 -0.04 1.67 1.72 2pw9A1 ARG 211 HG3 0.13 0.09 0.02 -0.04 1.67 1.87 2pw9A1 ARG 211 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.99 2pw9A1 ARG 211 HD3 -0.16 -0.03 -0.01 -0.04 3.22 2.98 2pw9A1 ILE 212 H 0.20 0.41 -0.18 -0.55 8.25 8.13 2pw9A1 ILE 212 HA 0.12 0.12 0.54 -0.75 4.18 4.20 2pw9A1 ILE 212 HB -0.22 0.01 0.06 -0.04 1.89 1.69 2pw9A1 ILE 212 HG12 -0.16 -0.08 0.06 -0.04 1.49 1.27 2pw9A1 ILE 212 HG13 -0.29 0.07 0.08 -0.04 1.21 1.03 2pw9A1 ILE 212 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2pw9A1 ILE 212 HD13 -0.62 -0.04 -0.04 -0.04 0.88 0.14 2pw9A1 GLY 213 H 0.11 0.34 -0.48 -0.55 8.43 7.85 2pw9A1 GLY 213 HA2 0.08 0.18 0.24 -0.51 4.01 4.00 2pw9A1 GLY 213 HA3 0.06 0.04 0.66 -0.51 4.01 4.26 2pw9A1 ILE 214 H 0.05 0.37 0.06 -0.55 8.25 8.19 2pw9A1 ILE 214 HA 0.05 0.25 0.68 -0.75 4.18 4.40 2pw9A1 ILE 214 HB 0.05 0.00 0.09 -0.04 1.89 1.99 2pw9A1 ILE 214 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 2pw9A1 ILE 214 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 2pw9A1 ILE 214 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 2pw9A1 ILE 214 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2pw9A1 PRO 215 HA 0.05 0.14 0.65 -0.51 4.44 4.77 2pw9A1 PRO 215 HB2 0.08 0.00 0.02 -0.04 2.28 2.34 2pw9A1 PRO 215 HB3 0.07 0.13 0.02 -0.04 2.02 2.20 2pw9A1 PRO 215 HG2 0.19 0.02 -0.01 -0.04 2.03 2.19 2pw9A1 PRO 215 HG3 0.15 -0.13 -0.07 -0.04 2.03 1.94 2pw9A1 PRO 215 HD2 0.10 0.30 0.43 -0.04 3.68 4.47 2pw9A1 PRO 215 HD3 0.08 0.22 0.46 -0.04 3.65 4.37 2pw9A1 ILE 216 H 0.12 0.27 0.05 -0.55 8.25 8.13 2pw9A1 ILE 216 HA 0.09 0.23 0.93 -0.75 4.18 4.68 2pw9A1 ILE 216 HB 0.23 -0.06 0.18 -0.04 1.89 2.20 2pw9A1 ILE 216 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.50 2pw9A1 ILE 216 HG13 0.14 0.05 -0.48 -0.04 1.21 0.88 2pw9A1 ILE 216 HG23 0.15 -0.02 -0.17 -0.04 0.93 0.85 2pw9A1 ILE 216 HD13 0.21 -0.01 -0.15 -0.04 0.88 0.89 2pw9A1 ILE 217 H 0.07 0.92 0.26 -0.55 8.25 8.95 2pw9A1 ILE 217 HA 0.08 0.11 0.95 -0.75 4.18 4.56 2pw9A1 ILE 217 HB 0.01 0.00 0.11 -0.04 1.89 1.97 2pw9A1 ILE 217 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.32 2pw9A1 ILE 217 HG13 0.05 -0.04 -0.60 -0.04 1.21 0.57 2pw9A1 ILE 217 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2pw9A1 ILE 217 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 2pw9A1 MET 218 H 0.07 0.59 0.30 -0.55 8.47 8.88 2pw9A1 MET 218 HA 0.03 0.25 1.01 -0.75 4.52 5.06 2pw9A1 MET 218 HB2 0.14 -0.02 0.15 -0.04 2.15 2.38 2pw9A1 MET 218 HB3 0.11 -0.03 -0.04 -0.04 2.03 2.03 2pw9A1 MET 218 HG2 0.09 -0.02 -0.21 -0.04 2.63 2.45 2pw9A1 MET 218 HG3 0.16 0.04 -0.28 -0.04 2.56 2.43 2pw9A1 MET 218 HE3 -0.06 -0.01 -0.16 -0.04 2.10 1.83 2pw9A1 SER 219 H -0.03 0.54 0.31 -0.55 8.46 8.73 2pw9A1 SER 219 HA -0.28 0.22 0.98 -0.75 4.49 4.66 2pw9A1 SER 219 HB2 -0.15 0.01 -0.10 -0.04 3.95 3.67 2pw9A1 SER 219 HB3 -0.17 0.08 0.07 -0.04 3.93 3.86 2pw9A1 ARG 220 H -0.28 0.55 0.29 -0.55 8.46 8.46 2pw9A1 ARG 220 HA 0.09 0.21 0.52 -0.75 4.34 4.41 2pw9A1 ARG 220 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 2pw9A1 ARG 220 HB3 -0.05 0.01 0.13 -0.04 1.80 1.85 2pw9A1 ARG 220 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 2pw9A1 ARG 220 HG3 0.10 0.16 0.12 -0.04 1.67 2.01 2pw9A1 ARG 220 HD2 0.06 0.00 0.03 -0.04 3.22 3.27 2pw9A1 ARG 220 HD3 0.12 -0.02 0.03 -0.04 3.22 3.30 2pw9A1 THR 221 H -0.15 0.05 -0.56 -0.55 8.28 7.08 2pw9A1 THR 221 HA -0.07 0.22 0.79 -0.75 4.39 4.58 2pw9A1 THR 221 HB 0.00 0.11 -0.29 -0.04 4.32 4.10 2pw9A1 THR 221 HG23 -0.07 0.02 -0.23 -0.04 1.22 0.90 2pw9A1 SER 222 H -0.15 0.10 0.10 -0.55 8.46 7.97 2pw9A1 SER 222 HA -0.66 0.21 0.37 -0.75 4.49 3.66 2pw9A1 SER 222 HB2 -0.07 0.20 0.09 -0.04 3.95 4.13 2pw9A1 SER 222 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2pw9A1 PRO 223 HA -0.18 0.08 0.76 -0.51 4.44 4.59 2pw9A1 PRO 223 HB2 -0.32 0.14 0.01 -0.04 2.28 2.07 2pw9A1 PRO 223 HB3 -0.29 0.06 0.08 -0.04 2.02 1.82 2pw9A1 PRO 223 HG2 -0.92 0.04 -0.00 -0.04 2.03 1.10 2pw9A1 PRO 223 HG3 -0.87 0.09 -0.00 -0.04 2.03 1.20 2pw9A1 PRO 223 HD2 -0.30 0.08 0.21 -0.04 3.68 3.63 2pw9A1 PRO 223 HD3 -0.48 0.16 0.18 -0.04 3.65 3.47 2pw9A1 SER 224 H -0.11 0.37 0.12 -0.55 8.46 8.29 2pw9A1 SER 224 HA -0.07 0.29 0.86 -0.75 4.49 4.82 2pw9A1 SER 224 HB2 -0.03 0.01 0.23 -0.04 3.95 4.11 2pw9A1 SER 224 HB3 -0.04 0.09 0.11 -0.04 3.93 4.04 2pw9A1 SER 225 H -0.03 0.19 0.15 -0.55 8.46 8.23 2pw9A1 SER 225 HA -0.04 0.19 0.51 -0.75 4.49 4.40 2pw9A1 SER 225 HB2 -0.00 0.10 0.09 -0.04 3.95 4.09 2pw9A1 SER 225 HB3 -0.01 0.05 0.13 -0.04 3.93 4.07 2pw9A1 LEU 226 H -0.02 0.01 -0.06 -0.55 8.37 7.76 2pw9A1 LEU 226 HA -0.00 0.23 0.60 -0.75 4.35 4.42 2pw9A1 LEU 226 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 2pw9A1 LEU 226 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.51 2pw9A1 LEU 226 HG 0.01 0.04 0.02 -0.04 1.64 1.66 2pw9A1 LEU 226 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2pw9A1 LEU 226 HD23 0.02 0.04 0.03 -0.04 0.89 0.93 2pw9A1 GLY 227 H -0.03 -0.09 -0.15 -0.55 8.43 7.62 2pw9A1 GLY 227 HA2 -0.03 0.08 0.25 -0.51 4.01 3.81 2pw9A1 GLY 227 HA3 -0.06 0.25 0.16 -0.51 4.01 3.84 2pw9A1 LEU 228 H -0.08 0.46 -0.27 -0.55 8.37 7.94 2pw9A1 LEU 228 HA -0.06 0.05 0.31 -0.75 4.35 3.89 2pw9A1 LEU 228 HB2 -0.15 0.05 0.08 -0.04 1.64 1.58 2pw9A1 LEU 228 HB3 -0.04 0.07 0.08 -0.04 1.64 1.71 2pw9A1 LEU 228 HG 0.04 0.01 -0.12 -0.04 1.64 1.54 2pw9A1 LEU 228 HD13 0.05 0.03 -0.00 -0.04 0.93 0.97 2pw9A1 LEU 228 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 2pw9A1 ALA 229 H -0.02 0.24 -0.36 -0.55 8.40 7.72 2pw9A1 ALA 229 HA 0.00 0.05 0.43 -0.75 4.34 4.08 2pw9A1 ALA 229 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 2pw9A1 LEU 230 H -0.01 0.62 -0.06 -0.55 8.37 8.38 2pw9A1 LEU 230 HA 0.00 0.09 0.63 -0.75 4.35 4.32 2pw9A1 LEU 230 HB2 -0.01 0.04 0.14 -0.04 1.64 1.78 2pw9A1 LEU 230 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 2pw9A1 LEU 230 HG 0.04 0.02 0.05 -0.04 1.64 1.72 2pw9A1 LEU 230 HD13 0.07 -0.06 -0.03 -0.04 0.93 0.86 2pw9A1 LEU 230 HD23 0.20 0.02 0.04 -0.04 0.89 1.11 2pw9A1 ALA 231 H -0.06 0.47 -0.17 -0.55 8.40 8.10 2pw9A1 ALA 231 HA -0.13 0.02 0.36 -0.75 4.34 3.84 2pw9A1 ALA 231 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37 2pw9A1 LYS 232 H -0.03 0.34 -0.28 -0.55 8.42 7.89 2pw9A1 LYS 232 HA -0.02 0.06 0.59 -0.75 4.32 4.19 2pw9A1 LYS 232 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 2pw9A1 LYS 232 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 2pw9A1 LYS 232 HG2 0.02 -0.05 0.06 -0.04 1.46 1.46 2pw9A1 LYS 232 HG3 0.02 0.15 0.07 -0.04 1.46 1.66 2pw9A1 LYS 232 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2pw9A1 LYS 232 HD3 0.03 -0.05 0.03 -0.04 1.68 1.65 2pw9A1 LYS 232 HE2 0.07 0.05 0.10 -0.04 2.99 3.18 2pw9A1 LYS 232 HE3 0.09 -0.01 0.01 -0.04 2.99 3.04 2pw9A1 ARG 233 H -0.04 0.46 -0.02 -0.55 8.46 8.30 2pw9A1 ARG 233 HA 0.01 -0.00 0.53 -0.75 4.34 4.12 2pw9A1 ARG 233 HB2 0.00 0.06 0.25 -0.04 1.90 2.17 2pw9A1 ARG 233 HB3 0.12 0.04 -0.04 -0.04 1.80 1.88 2pw9A1 ARG 233 HG2 0.06 -0.05 0.07 -0.04 1.67 1.71 2pw9A1 ARG 233 HG3 0.14 -0.01 0.04 -0.04 1.67 1.80 2pw9A1 ARG 233 HD2 0.13 0.03 0.02 -0.04 3.22 3.36 2pw9A1 ARG 233 HD3 0.10 0.04 0.11 -0.04 3.22 3.42 2pw9A1 SER 234 H -0.35 0.43 -0.20 -0.55 8.46 7.79 2pw9A1 SER 234 HA -0.33 0.11 0.49 -0.75 4.49 4.01 2pw9A1 SER 234 HB2 -0.50 0.05 0.04 -0.04 3.95 3.50 2pw9A1 SER 234 HB3 -1.62 -0.02 0.04 -0.04 3.93 2.29 2pw9A1 GLY 235 H -0.10 0.25 -0.32 -0.55 8.43 7.71 2pw9A1 GLY 235 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 2pw9A1 GLY 235 HA3 -0.02 0.08 0.68 -0.51 4.01 4.24 2pw9A1 ALA 236 H -0.08 0.25 0.08 -0.55 8.40 8.10 2pw9A1 ALA 236 HA -0.00 0.15 0.13 -0.75 4.34 3.86 2pw9A1 ALA 236 HB3 -0.04 -0.02 -0.07 -0.04 1.41 1.24 2pw9A1 THR 237 H 0.04 0.77 0.37 -0.55 8.28 8.91 2pw9A1 THR 237 HA 0.04 0.13 0.66 -0.75 4.39 4.47 2pw9A1 THR 237 HB 0.07 -0.03 0.35 -0.04 4.32 4.67 2pw9A1 THR 237 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.06 2pw9A1 LEU 238 H 0.07 0.23 0.18 -0.55 8.37 8.29 2pw9A1 LEU 238 HA 0.04 0.39 1.09 -0.75 4.35 5.12 2pw9A1 LEU 238 HB2 0.01 0.06 -0.14 -0.04 1.64 1.52 2pw9A1 LEU 238 HB3 0.07 -0.11 0.07 -0.04 1.64 1.63 2pw9A1 LEU 238 HG -0.02 0.16 0.00 -0.04 1.64 1.74 2pw9A1 LEU 238 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.65 2pw9A1 LEU 238 HD23 -0.06 -0.03 -0.37 -0.04 0.89 0.39 2pw9A1 VAL 239 H 0.05 0.79 0.39 -0.55 8.24 8.92 2pw9A1 VAL 239 HA 0.13 0.16 0.86 -0.75 4.13 4.53 2pw9A1 VAL 239 HB 0.06 -0.08 0.09 -0.04 2.12 2.16 2pw9A1 VAL 239 HG13 0.07 0.00 -0.17 -0.04 0.97 0.83 2pw9A1 VAL 239 HG23 0.08 0.02 -0.25 -0.04 0.95 0.75 2pw9A1 ALA 240 H 0.17 0.78 0.39 -0.55 8.40 9.19 2pw9A1 ALA 240 HA -0.14 0.15 0.97 -0.75 4.34 4.57 2pw9A1 ALA 240 HB3 -0.23 0.00 0.07 -0.04 1.41 1.21 2pw9A1 TYR 241 H -0.38 0.42 0.01 -0.55 8.29 7.79 2pw9A1 TYR 241 HA 0.04 0.23 0.13 -0.75 4.56 4.21 2pw9A1 TYR 241 HB2 0.08 0.02 -0.08 -0.04 3.06 3.03 2pw9A1 TYR 241 HB3 0.05 0.00 0.10 -0.04 2.98 3.10 2pw9A1 TYR 241 HD2 0.11 0.07 -0.09 -0.04 7.15 7.20 2pw9A1 TYR 241 HE2 0.14 -0.01 -0.05 -0.04 6.85 6.88 2pw9A1 SER 242 H 0.06 0.46 -0.24 -0.55 8.46 8.19 2pw9A1 SER 242 HA 0.06 0.04 0.30 -0.75 4.49 4.13 2pw9A1 SER 242 HB2 0.20 -0.09 -0.18 -0.04 3.95 3.84 2pw9A1 SER 242 HB3 -0.01 -0.01 -0.16 -0.04 3.93 3.72 2pw9A1 ARG 243 H 0.02 0.73 0.44 -0.55 8.46 9.10 2pw9A1 ARG 243 HA -0.01 0.15 0.67 -0.75 4.34 4.39 2pw9A1 ARG 243 HB2 0.03 -0.10 0.09 -0.04 1.90 1.88 2pw9A1 ARG 243 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 2pw9A1 ARG 243 HG2 0.08 0.38 -0.24 -0.04 1.67 1.84 2pw9A1 ARG 243 HG3 0.05 -0.09 -0.02 -0.04 1.67 1.57 2pw9A1 ARG 243 HD2 0.03 -0.09 0.03 -0.04 3.22 3.15 2pw9A1 ARG 243 HD3 0.05 0.13 0.04 -0.04 3.22 3.41 2pw9A1 PRO 244 HA -0.17 0.02 0.23 -0.51 4.44 4.01 2pw9A1 PRO 244 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2pw9A1 PRO 244 HB3 -0.08 0.00 0.09 -0.04 2.02 2.00 2pw9A1 PRO 244 HG2 -0.04 0.06 0.06 -0.04 2.03 2.08 2pw9A1 PRO 244 HG3 -0.10 0.04 0.06 -0.04 2.03 1.99 2pw9A1 PRO 244 HD2 -0.02 0.11 0.18 -0.04 3.68 3.92 2pw9A1 PRO 244 HD3 -0.05 0.19 0.15 -0.04 3.65 3.89 2pw9A1 GLU 245 H 0.01 0.08 -0.35 -0.55 8.60 7.80 2pw9A1 GLU 245 HA 0.17 0.23 0.91 -0.75 4.29 4.84 2pw9A1 GLU 245 HB2 0.07 0.00 0.05 -0.04 2.09 2.17 2pw9A1 GLU 245 HB3 0.14 0.01 0.12 -0.04 1.99 2.22 2pw9A1 GLU 245 HG2 0.02 0.09 -0.67 -0.04 2.34 1.74 2pw9A1 GLU 245 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.12 2pw9A1 ARG 246 H 0.05 0.50 -0.13 -0.55 8.46 8.32 2pw9A1 ARG 246 HA 0.21 0.07 0.41 -0.75 4.34 4.28 2pw9A1 ARG 246 HB2 0.08 0.11 -0.13 -0.04 1.90 1.92 2pw9A1 ARG 246 HB3 0.07 -0.04 -0.05 -0.04 1.80 1.73 2pw9A1 ARG 246 HG2 0.08 0.02 -0.13 -0.04 1.67 1.61 2pw9A1 ARG 246 HG3 0.06 0.01 0.05 -0.04 1.67 1.75 2pw9A1 ARG 246 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2pw9A1 ARG 246 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 2pw9A1 ILE 247 H 0.15 0.27 0.15 -0.55 8.25 8.27 2pw9A1 ILE 247 HA 0.11 0.22 0.67 -0.75 4.18 4.42 2pw9A1 ILE 247 HB 0.09 -0.00 -0.13 -0.04 1.89 1.80 2pw9A1 ILE 247 HG12 0.32 -0.04 -0.16 -0.04 1.49 1.57 2pw9A1 ILE 247 HG13 0.19 -0.02 -0.05 -0.04 1.21 1.28 2pw9A1 ILE 247 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 2pw9A1 ILE 247 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 2pw9A1 ASN 248 H 0.17 0.67 0.17 -0.55 8.53 9.00 2pw9A1 ASN 248 HA 0.04 0.18 1.04 -0.75 4.76 5.27 2pw9A1 ASN 248 HB2 0.39 -0.02 0.12 -0.04 2.88 3.33 2pw9A1 ASN 248 HB3 0.03 0.02 -0.02 -0.04 2.79 2.78 2pw9A1 ASN 248 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2pw9A1 ASN 248 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 2pw9A1 VAL 249 H 0.02 0.21 0.06 -0.55 8.24 7.98 2pw9A1 VAL 249 HA 0.12 0.16 0.86 -0.75 4.13 4.53 2pw9A1 VAL 249 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 2pw9A1 VAL 249 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.78 2pw9A1 VAL 249 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 2pw9A1 PHE 250 H 0.29 0.77 0.40 -0.55 8.34 9.25 2pw9A1 PHE 250 HA 0.03 0.15 0.87 -0.75 4.62 4.91 2pw9A1 PHE 250 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 2pw9A1 PHE 250 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 2pw9A1 PHE 250 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 2pw9A1 PHE 250 HE2 0.10 -0.02 -0.05 -0.04 7.38 7.37 2pw9A1 PHE 250 HZ 0.17 -0.02 -0.04 -0.04 7.32 7.38 2pw9A1 ASN 251 H 0.12 0.28 0.17 -0.55 8.53 8.55 2pw9A1 ASN 251 HA 0.05 0.05 0.36 -0.75 4.76 4.47 2pw9A1 ASN 251 HB2 0.07 0.03 -0.10 -0.04 2.88 2.85 2pw9A1 ASN 251 HB3 0.05 0.12 0.04 -0.04 2.79 2.95 2pw9A1 ASN 251 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 2pw9A1 ASN 251 HD22 0.00 0.51 -0.23 -0.04 7.74 7.97 2pw9A1 ALA 252 H 0.03 0.14 0.09 -0.55 8.40 8.11 2pw9A1 ALA 252 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 2pw9A1 ALA 252 HB3 0.02 0.06 -0.10 -0.04 1.41 1.35 2pw9A1 PRO 253 HA 0.04 0.10 0.42 -0.51 4.44 4.50 2pw9A1 PRO 253 HB2 0.02 0.05 0.05 -0.04 2.28 2.35 2pw9A1 PRO 253 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2pw9A1 PRO 253 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2pw9A1 PRO 253 HG3 0.00 0.07 -0.03 -0.04 2.03 2.04 2pw9A1 PRO 253 HD2 0.02 0.08 0.11 -0.04 3.68 3.84 2pw9A1 PRO 253 HD3 0.02 0.06 -0.26 -0.04 3.65 3.43 2pw9A1 GLU 254 H 0.02 0.05 -0.43 -0.55 8.60 7.69 2pw9A1 GLU 254 HA 0.01 0.07 0.44 -0.75 4.29 4.06 2pw9A1 GLU 254 HB2 0.01 0.07 -0.06 -0.04 2.09 2.07 2pw9A1 GLU 254 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2pw9A1 GLU 254 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2pw9A1 GLU 254 HG3 0.02 -0.19 -0.05 -0.04 2.34 2.07 2pw9A1 ARG 255 H 0.03 0.37 -0.35 -0.55 8.46 7.95 2pw9A1 ARG 255 HA -0.00 0.13 0.47 -0.75 4.34 4.19 2pw9A1 ARG 255 HB2 0.04 0.04 0.07 -0.04 1.90 2.01 2pw9A1 ARG 255 HB3 0.02 -0.05 0.17 -0.04 1.80 1.90 2pw9A1 ARG 255 HG2 0.02 -0.00 -0.06 -0.04 1.67 1.59 2pw9A1 ARG 255 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 2pw9A1 ARG 255 HD2 0.06 0.01 0.04 -0.04 3.22 3.29 2pw9A1 ARG 255 HD3 0.06 0.13 0.00 -0.04 3.22 3.37 2pw9A1 ILE 256 H 0.04 0.40 -0.26 -0.55 8.25 7.88 2pw9A1 ILE 256 HA 0.06 0.17 0.91 -0.75 4.18 4.55 2pw9A1 ILE 256 HB 0.09 0.09 0.19 -0.04 1.89 2.22 2pw9A1 ILE 256 HG12 0.07 0.02 0.03 -0.04 1.49 1.57 2pw9A1 ILE 256 HG13 0.10 -0.05 -0.02 -0.04 1.21 1.20 2pw9A1 ILE 256 HG23 0.22 -0.02 -0.09 -0.04 0.93 1.00 2pw9A1 ILE 256 HD13 0.08 -0.00 -0.18 -0.04 0.88 0.74 2pw9A1 LEU 257 H 0.04 0.65 0.09 -0.55 8.37 8.60 2pw9A1 LEU 257 HA 0.02 0.24 0.15 -0.75 4.35 4.00 2pw9A1 LEU 257 HB2 0.02 -0.16 -0.02 -0.04 1.64 1.44 2pw9A1 LEU 257 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 2pw9A1 LEU 257 HG -0.04 0.07 -0.34 -0.04 1.64 1.28 2pw9A1 LEU 257 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 2pw9A1 LEU 257 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.69