============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 11 0.840 8.594 41.624 31.205 -99.200 -91.000 HIS 14 0.900 9.341 34.875 20.310 -99.200 -91.000 PHE 16 1.000 14.572 37.514 20.122 -99.200 -91.000 PHE 38 1.000 12.222 42.912 1.229 -99.200 -91.000 PHE 43 1.000 20.920 46.155 3.760 -99.200 -91.000 TRP 50 1.040 29.322 49.451 6.718 -99.200 -91.000 TRP6 50 1.020 27.494 50.444 7.847 -99.200 -91.000 TYR 56 0.840 31.014 50.213 15.495 -99.200 -91.000 TYR 64 0.840 9.281 39.618 9.166 -99.200 -91.000 TYR 85 0.840 5.542 45.028 0.116 -99.200 -91.000 TRP 88 1.040 5.837 46.550 7.477 -99.200 -91.000 TRP6 88 1.020 5.777 48.092 5.686 -99.200 -91.000 PHE 91 1.000 7.537 43.241 13.497 -99.200 -91.000 TYR 106 0.840 23.026 37.419 22.902 -99.200 -91.000 HIS 109 0.900 24.150 39.721 29.046 -99.200 -91.000 TYR 112 0.840 30.154 39.389 20.782 -99.200 -91.000 TYR 122 0.840 20.092 49.413 7.388 -99.200 -91.000 PHE 130 1.000 10.735 58.561 17.139 -99.200 -91.000 TYR 137 0.840 13.829 49.393 25.717 -99.200 -91.000 TYR 144 0.840 21.158 53.764 7.203 -99.200 -91.000 TYR 145 0.840 16.388 53.209 3.723 -99.200 -91.000 HIS 161 0.900 20.084 57.528 26.867 -99.200 -91.000 PHE 165 1.000 15.471 58.149 13.705 -99.200 -91.000 HIS 166 0.900 21.666 58.380 8.016 -99.200 -91.000 HIS 172 0.900 7.205 60.118 -3.762 -99.200 -91.000 PHE 173 1.000 6.915 52.850 2.263 -99.200 -91.000 PHE 186 1.000 12.011 62.407 14.350 -99.200 -91.000 HIS 195 0.900 22.134 64.335 8.744 -99.200 -91.000 TRP 196 1.040 14.752 65.595 5.783 -99.200 -91.000 TRP6 196 1.020 12.858 64.084 5.718 -99.200 -91.000 TYR 197 0.840 21.071 61.131 3.409 -99.200 -91.000 HIS 202 0.900 11.615 52.525 2.438 -99.200 -91.000 PHE 204 1.000 19.434 56.702 1.534 -99.200 -91.000 TYR 212 0.840 23.932 51.557 -3.897 -99.200 -91.000 PHE 227 1.000 24.078 58.912 16.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zi9A1 MET 1 HA 0.02 -0.08 0.20 -0.75 4.52 3.91 1zi9A1 MET 1 HB2 0.01 0.04 0.01 -0.04 2.15 2.16 1zi9A1 MET 1 HB3 0.01 -0.06 0.03 -0.04 2.03 1.97 1zi9A1 MET 1 HG2 0.00 -0.00 -0.33 -0.04 2.63 2.26 1zi9A1 MET 1 HG3 -0.00 -0.01 -0.10 -0.04 2.56 2.41 1zi9A1 MET 1 HE3 -0.01 -0.04 -0.15 -0.04 2.10 1.87 1zi9A1 LEU 2 H 0.02 0.17 0.13 -0.55 8.37 8.14 1zi9A1 LEU 2 HA 0.02 0.14 0.67 -0.75 4.35 4.42 1zi9A1 LEU 2 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.52 1zi9A1 LEU 2 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1zi9A1 LEU 2 HG 0.04 0.05 -0.39 -0.04 1.64 1.29 1zi9A1 LEU 2 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 1zi9A1 LEU 2 HD23 0.04 0.00 -0.19 -0.04 0.89 0.71 1zi9A1 THR 3 H 0.01 0.60 0.42 -0.55 8.28 8.76 1zi9A1 THR 3 HA 0.01 0.07 0.74 -0.75 4.39 4.46 1zi9A1 THR 3 HB 0.02 0.08 0.28 -0.04 4.32 4.67 1zi9A1 THR 3 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 1zi9A1 GLU 4 H 0.01 0.15 0.20 -0.55 8.60 8.41 1zi9A1 GLU 4 HA 0.01 -0.02 0.35 -0.75 4.29 3.88 1zi9A1 GLU 4 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 1zi9A1 GLU 4 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 1zi9A1 GLU 4 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 1zi9A1 GLU 4 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1zi9A1 GLY 5 H 0.00 0.11 0.16 -0.55 8.43 8.15 1zi9A1 GLY 5 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 1zi9A1 GLY 5 HA3 0.01 0.15 0.53 -0.51 4.01 4.18 1zi9A1 ILE 6 H -0.00 0.39 -0.30 -0.55 8.25 7.79 1zi9A1 ILE 6 HA 0.01 0.12 0.59 -0.75 4.18 4.14 1zi9A1 ILE 6 HB -0.02 -0.00 0.21 -0.04 1.89 2.03 1zi9A1 ILE 6 HG12 0.03 0.09 -0.12 -0.04 1.49 1.45 1zi9A1 ILE 6 HG13 0.05 -0.08 -0.01 -0.04 1.21 1.13 1zi9A1 ILE 6 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.50 1zi9A1 ILE 6 HD13 0.13 0.01 -0.07 -0.04 0.88 0.91 1zi9A1 SER 7 H -0.08 0.29 0.21 -0.55 8.46 8.33 1zi9A1 SER 7 HA -0.22 0.22 0.71 -0.75 4.49 4.44 1zi9A1 SER 7 HB2 -0.09 -0.00 -0.22 -0.04 3.95 3.60 1zi9A1 SER 7 HB3 -0.09 0.02 0.04 -0.04 3.93 3.86 1zi9A1 ILE 8 H -0.61 0.57 0.33 -0.55 8.25 8.00 1zi9A1 ILE 8 HA -0.33 0.19 0.84 -0.75 4.18 4.12 1zi9A1 ILE 8 HB -1.39 -0.03 -0.04 -0.04 1.89 0.39 1zi9A1 ILE 8 HG12 -1.11 0.10 -0.12 -0.04 1.49 0.31 1zi9A1 ILE 8 HG13 -0.67 -0.10 -0.56 -0.04 1.21 -0.17 1zi9A1 ILE 8 HG23 -0.24 0.01 -0.30 -0.04 0.93 0.35 1zi9A1 ILE 8 HD13 -0.37 -0.01 -0.18 -0.04 0.88 0.28 1zi9A1 GLN 9 H -0.18 0.23 0.10 -0.55 8.47 8.08 1zi9A1 GLN 9 HA -0.20 0.27 1.00 -0.75 4.36 4.67 1zi9A1 GLN 9 HB2 -0.11 -0.05 -0.12 -0.04 2.15 1.83 1zi9A1 GLN 9 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.95 1zi9A1 GLN 9 HG2 -0.01 0.22 -0.23 -0.04 2.40 2.34 1zi9A1 GLN 9 HG3 -0.04 0.10 -0.29 -0.04 2.39 2.11 1zi9A1 GLN 9 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1zi9A1 GLN 9 HE22 -0.03 0.31 0.02 -0.04 7.69 7.96 1zi9A1 SER 10 H 0.13 0.70 0.19 -0.55 8.46 8.93 1zi9A1 SER 10 HA 0.20 0.14 0.58 -0.75 4.49 4.66 1zi9A1 SER 10 HB2 0.49 0.10 0.03 -0.04 3.95 4.53 1zi9A1 SER 10 HB3 0.26 -0.16 0.02 -0.04 3.93 4.01 1zi9A1 TYR 11 H 0.23 0.17 0.12 -0.55 8.29 8.26 1zi9A1 TYR 11 HA 0.03 0.16 0.43 -0.75 4.56 4.42 1zi9A1 TYR 11 HB2 0.02 0.07 0.13 -0.04 3.06 3.24 1zi9A1 TYR 11 HB3 0.04 -0.08 0.12 -0.04 2.98 3.01 1zi9A1 TYR 11 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1zi9A1 TYR 11 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1zi9A1 ASP 12 H 0.20 0.00 -0.26 -0.55 8.40 7.80 1zi9A1 ASP 12 HA 0.03 0.21 0.47 -0.75 4.63 4.58 1zi9A1 ASP 12 HB2 0.09 0.05 0.13 -0.04 2.71 2.95 1zi9A1 ASP 12 HB3 0.17 -0.02 0.05 -0.04 2.70 2.86 1zi9A1 GLY 13 H 0.04 0.53 -0.60 -0.55 8.43 7.85 1zi9A1 GLY 13 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 1zi9A1 GLY 13 HA3 0.02 0.17 0.71 -0.51 4.01 4.39 1zi9A1 HIS 14 H 0.20 -0.02 -0.36 -0.55 8.41 7.68 1zi9A1 HIS 14 HA 0.06 0.08 0.49 -0.75 4.63 4.50 1zi9A1 HIS 14 HB2 0.07 0.05 0.04 -0.04 3.26 3.38 1zi9A1 HIS 14 HB3 0.12 -0.14 0.04 -0.04 3.20 3.18 1zi9A1 HIS 14 HD2 0.23 -0.09 -0.20 -0.04 6.97 6.87 1zi9A1 HIS 14 HE1 0.11 0.12 -0.31 -0.04 7.75 7.63 1zi9A1 THR 15 H -0.24 0.16 0.23 -0.55 8.28 7.88 1zi9A1 THR 15 HA -0.34 0.38 1.06 -0.75 4.39 4.74 1zi9A1 THR 15 HB -0.22 -0.02 0.00 -0.04 4.32 4.04 1zi9A1 THR 15 HG23 -0.11 0.03 -0.15 -0.04 1.22 0.96 1zi9A1 PHE 16 H -0.70 0.57 0.39 -0.55 8.34 8.04 1zi9A1 PHE 16 HA -0.11 0.07 0.75 -0.75 4.62 4.58 1zi9A1 PHE 16 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 1zi9A1 PHE 16 HB3 -0.03 0.03 -0.12 -0.04 3.06 2.90 1zi9A1 PHE 16 HD2 -0.10 0.07 -0.29 -0.04 7.28 6.91 1zi9A1 PHE 16 HE2 0.00 -0.04 -0.16 -0.04 7.38 7.14 1zi9A1 PHE 16 HZ 0.00 0.13 -0.12 -0.04 7.32 7.29 1zi9A1 GLY 17 H 0.12 0.03 0.22 -0.55 8.43 8.25 1zi9A1 GLY 17 HA2 -0.06 0.45 0.69 -0.51 4.01 4.58 1zi9A1 GLY 17 HA3 0.03 0.00 0.43 -0.51 4.01 3.96 1zi9A1 ALA 18 H -0.00 0.41 0.25 -0.55 8.40 8.50 1zi9A1 ALA 18 HA 0.05 0.15 0.49 -0.75 4.34 4.29 1zi9A1 ALA 18 HB3 -0.01 0.02 -0.24 -0.04 1.41 1.15 1zi9A1 LEU 19 H 0.02 0.64 0.30 -0.55 8.37 8.78 1zi9A1 LEU 19 HA 0.01 -0.05 0.87 -0.75 4.35 4.43 1zi9A1 LEU 19 HB2 0.01 0.25 0.16 -0.04 1.64 2.02 1zi9A1 LEU 19 HB3 0.00 -0.07 0.19 -0.04 1.64 1.72 1zi9A1 LEU 19 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1zi9A1 LEU 19 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.73 1zi9A1 LEU 19 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 1zi9A1 VAL 20 H 0.02 0.20 0.16 -0.55 8.24 8.07 1zi9A1 VAL 20 HA 0.03 0.36 1.02 -0.75 4.13 4.78 1zi9A1 VAL 20 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 1zi9A1 VAL 20 HG13 0.10 0.01 -0.22 -0.04 0.97 0.82 1zi9A1 VAL 20 HG23 0.12 -0.01 -0.26 -0.04 0.95 0.76 1zi9A1 GLY 21 H -0.06 0.74 0.28 -0.55 8.43 8.84 1zi9A1 GLY 21 HA2 -0.07 0.12 0.84 -0.51 4.01 4.39 1zi9A1 GLY 21 HA3 -0.07 0.01 0.33 -0.51 4.01 3.78 1zi9A1 SER 22 H -0.14 0.10 0.05 -0.55 8.46 7.93 1zi9A1 SER 22 HA -0.82 0.05 0.61 -0.75 4.49 3.58 1zi9A1 SER 22 HB2 -0.11 0.11 -0.01 -0.04 3.95 3.90 1zi9A1 SER 22 HB3 -0.13 -0.08 0.04 -0.04 3.93 3.73 1zi9A1 PRO 23 HA -0.10 0.20 0.29 -0.51 4.44 4.31 1zi9A1 PRO 23 HB2 -0.07 0.13 -0.20 -0.04 2.28 2.10 1zi9A1 PRO 23 HB3 -0.09 0.04 -0.37 -0.04 2.02 1.56 1zi9A1 PRO 23 HG2 -0.00 -0.03 -0.33 -0.04 2.03 1.63 1zi9A1 PRO 23 HG3 0.04 0.12 -0.04 -0.04 2.03 2.11 1zi9A1 PRO 23 HD2 -0.12 0.02 0.09 -0.04 3.68 3.62 1zi9A1 PRO 23 HD3 -0.56 0.07 0.19 -0.04 3.65 3.31 1zi9A1 ALA 24 H -0.06 0.22 0.12 -0.55 8.40 8.13 1zi9A1 ALA 24 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1zi9A1 ALA 24 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 1zi9A1 LYS 25 H -0.05 0.22 -0.18 -0.55 8.42 7.86 1zi9A1 LYS 25 HA -0.02 0.08 0.74 -0.75 4.32 4.37 1zi9A1 LYS 25 HB2 -0.03 -0.03 -0.05 -0.04 1.87 1.71 1zi9A1 LYS 25 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1zi9A1 LYS 25 HG2 -0.03 0.23 -0.36 -0.04 1.46 1.26 1zi9A1 LYS 25 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1zi9A1 LYS 25 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 1zi9A1 LYS 25 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 1zi9A1 LYS 25 HE2 -0.04 0.12 -0.52 -0.04 2.99 2.50 1zi9A1 LYS 25 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1zi9A1 ALA 26 H -0.00 0.12 0.10 -0.55 8.40 8.07 1zi9A1 ALA 26 HA 0.01 0.16 0.58 -0.75 4.34 4.34 1zi9A1 ALA 26 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1zi9A1 PRO 27 HA 0.03 0.17 0.31 -0.51 4.44 4.44 1zi9A1 PRO 27 HB2 -0.00 0.01 -0.25 -0.04 2.28 2.00 1zi9A1 PRO 27 HB3 -0.00 0.08 -0.05 -0.04 2.02 2.01 1zi9A1 PRO 27 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.97 1zi9A1 PRO 27 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 1zi9A1 PRO 27 HD2 -0.01 0.07 0.37 -0.04 3.68 4.07 1zi9A1 PRO 27 HD3 -0.01 0.04 0.18 -0.04 3.65 3.83 1zi9A1 ALA 28 H 0.05 0.67 0.36 -0.55 8.40 8.93 1zi9A1 ALA 28 HA -0.05 0.10 0.74 -0.75 4.34 4.38 1zi9A1 ALA 28 HB3 -0.05 0.07 0.09 -0.04 1.41 1.48 1zi9A1 PRO 29 HA 0.05 0.09 0.68 -0.51 4.44 4.75 1zi9A1 PRO 29 HB2 0.16 -0.04 -0.12 -0.04 2.28 2.24 1zi9A1 PRO 29 HB3 0.05 0.22 0.01 -0.04 2.02 2.26 1zi9A1 PRO 29 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.92 1zi9A1 PRO 29 HG3 -0.03 0.05 -0.39 -0.04 2.03 1.62 1zi9A1 PRO 29 HD2 -0.17 0.24 0.33 -0.04 3.68 4.04 1zi9A1 PRO 29 HD3 -0.07 0.07 0.21 -0.04 3.65 3.82 1zi9A1 VAL 30 H 0.08 0.59 0.38 -0.55 8.24 8.74 1zi9A1 VAL 30 HA 0.12 0.16 0.88 -0.75 4.13 4.53 1zi9A1 VAL 30 HB 0.09 0.04 0.12 -0.04 2.12 2.33 1zi9A1 VAL 30 HG13 0.16 -0.05 -0.28 -0.04 0.97 0.77 1zi9A1 VAL 30 HG23 0.19 0.02 -0.03 -0.04 0.95 1.09 1zi9A1 ILE 31 H 0.05 0.74 0.30 -0.55 8.25 8.79 1zi9A1 ILE 31 HA -0.00 0.22 0.99 -0.75 4.18 4.64 1zi9A1 ILE 31 HB -0.07 -0.04 0.07 -0.04 1.89 1.81 1zi9A1 ILE 31 HG12 -0.10 0.10 -0.17 -0.04 1.49 1.27 1zi9A1 ILE 31 HG13 -0.56 -0.03 -0.15 -0.04 1.21 0.43 1zi9A1 ILE 31 HG23 -0.07 -0.02 -0.37 -0.04 0.93 0.43 1zi9A1 ILE 31 HD13 -0.18 0.00 -0.23 -0.04 0.88 0.44 1zi9A1 VAL 32 H 0.03 0.71 0.34 -0.55 8.24 8.78 1zi9A1 VAL 32 HA 0.06 0.27 0.86 -0.75 4.13 4.56 1zi9A1 VAL 32 HB 0.05 -0.00 0.21 -0.04 2.12 2.34 1zi9A1 VAL 32 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1zi9A1 VAL 32 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 1zi9A1 ILE 33 H 0.04 0.62 0.37 -0.55 8.25 8.72 1zi9A1 ILE 33 HA 0.05 0.30 0.95 -0.75 4.18 4.72 1zi9A1 ILE 33 HB 0.02 -0.08 0.10 -0.04 1.89 1.89 1zi9A1 ILE 33 HG12 0.06 0.01 -0.17 -0.04 1.49 1.35 1zi9A1 ILE 33 HG13 0.02 0.11 -0.32 -0.04 1.21 0.98 1zi9A1 ILE 33 HG23 0.10 -0.03 -0.18 -0.04 0.93 0.78 1zi9A1 ILE 33 HD13 -0.00 -0.02 -0.22 -0.04 0.88 0.60 1zi9A1 ALA 34 H 0.03 0.59 0.26 -0.55 8.40 8.74 1zi9A1 ALA 34 HA -0.00 0.11 0.81 -0.75 4.34 4.50 1zi9A1 ALA 34 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1zi9A1 GLN 35 H -0.06 0.20 0.16 -0.55 8.47 8.23 1zi9A1 GLN 35 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1zi9A1 GLN 35 HB2 -0.13 0.03 0.08 -0.04 2.15 2.09 1zi9A1 GLN 35 HB3 -0.09 0.09 0.06 -0.04 2.02 2.04 1zi9A1 GLN 35 HG2 -0.20 -0.01 0.11 -0.04 2.40 2.26 1zi9A1 GLN 35 HG3 -0.36 0.05 -0.15 -0.04 2.39 1.89 1zi9A1 GLN 35 HE21 -1.52 -0.04 -0.05 -0.04 6.97 5.32 1zi9A1 GLN 35 HE22 -0.95 0.19 -0.06 -0.04 7.69 6.83 1zi9A1 ASP 36 H 0.03 0.07 0.19 -0.55 8.40 8.15 1zi9A1 ASP 36 HA -0.13 0.22 0.83 -0.75 4.63 4.80 1zi9A1 ASP 36 HB2 -0.03 -0.10 0.22 -0.04 2.71 2.76 1zi9A1 ASP 36 HB3 0.09 0.05 0.09 -0.04 2.70 2.90 1zi9A1 ILE 37 H -0.47 0.12 0.18 -0.55 8.25 7.53 1zi9A1 ILE 37 HA -0.43 0.23 0.36 -0.75 4.18 3.58 1zi9A1 ILE 37 HB -0.44 0.16 0.14 -0.04 1.89 1.72 1zi9A1 ILE 37 HG12 -1.10 -0.12 0.08 -0.04 1.49 0.32 1zi9A1 ILE 37 HG13 -1.91 0.05 -0.24 -0.04 1.21 -0.93 1zi9A1 ILE 37 HG23 -1.28 -0.01 0.09 -0.04 0.93 -0.31 1zi9A1 ILE 37 HD13 -0.83 0.02 -0.10 -0.04 0.88 -0.07 1zi9A1 PHE 38 H -0.08 -0.04 -0.57 -0.55 8.34 7.09 1zi9A1 PHE 38 HA 0.05 0.20 0.45 -0.75 4.62 4.56 1zi9A1 PHE 38 HB2 -0.04 -0.05 0.03 -0.04 3.15 3.04 1zi9A1 PHE 38 HB3 -0.02 0.18 0.09 -0.04 3.06 3.28 1zi9A1 PHE 38 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.04 1zi9A1 PHE 38 HE2 -0.13 0.01 -0.03 -0.04 7.38 7.19 1zi9A1 PHE 38 HZ -0.15 0.06 -0.01 -0.04 7.32 7.17 1zi9A1 GLY 39 H -0.08 0.21 -0.26 -0.55 8.43 7.75 1zi9A1 GLY 39 HA2 -0.11 -0.03 0.28 -0.51 4.01 3.64 1zi9A1 GLY 39 HA3 0.15 0.33 0.50 -0.51 4.01 4.48 1zi9A1 VAL 40 H 0.05 0.45 0.18 -0.55 8.24 8.37 1zi9A1 VAL 40 HA -0.00 -0.07 0.65 -0.75 4.13 3.96 1zi9A1 VAL 40 HB 0.03 0.10 0.14 -0.04 2.12 2.35 1zi9A1 VAL 40 HG13 0.00 0.01 -0.00 -0.04 0.97 0.93 1zi9A1 VAL 40 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.76 1zi9A1 ASN 41 H 0.02 0.01 0.15 -0.55 8.53 8.16 1zi9A1 ASN 41 HA 0.02 0.41 0.70 -0.75 4.76 5.13 1zi9A1 ASN 41 HB2 0.02 -0.01 0.01 -0.04 2.88 2.85 1zi9A1 ASN 41 HB3 0.07 0.08 -0.29 -0.04 2.79 2.61 1zi9A1 ASN 41 HD21 0.03 -0.16 0.03 -0.04 7.03 6.89 1zi9A1 ASN 41 HD22 0.03 0.63 0.13 -0.04 7.74 8.49 1zi9A1 ALA 42 H -0.01 0.21 0.11 -0.55 8.40 8.17 1zi9A1 ALA 42 HA -0.03 0.17 0.46 -0.75 4.34 4.19 1zi9A1 ALA 42 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1zi9A1 PHE 43 H 0.08 0.09 -0.16 -0.55 8.34 7.79 1zi9A1 PHE 43 HA -0.16 0.12 0.45 -0.75 4.62 4.28 1zi9A1 PHE 43 HB2 -0.18 -0.01 0.07 -0.04 3.15 2.99 1zi9A1 PHE 43 HB3 -0.15 -0.02 0.03 -0.04 3.06 2.89 1zi9A1 PHE 43 HD2 -0.27 -0.03 -0.02 -0.04 7.28 6.92 1zi9A1 PHE 43 HE2 -0.95 0.07 -0.06 -0.04 7.38 6.40 1zi9A1 PHE 43 HZ -1.11 0.07 -0.16 -0.04 7.32 6.08 1zi9A1 MET 44 H -0.06 0.07 -0.28 -0.55 8.47 7.65 1zi9A1 MET 44 HA -0.35 0.06 0.57 -0.75 4.52 4.06 1zi9A1 MET 44 HB2 -0.05 0.18 0.07 -0.04 2.15 2.31 1zi9A1 MET 44 HB3 -0.07 0.08 -0.01 -0.04 2.03 1.99 1zi9A1 MET 44 HG2 -0.02 -0.17 0.09 -0.04 2.63 2.48 1zi9A1 MET 44 HG3 -0.02 0.10 0.13 -0.04 2.56 2.72 1zi9A1 MET 44 HE3 -0.21 -0.01 -0.14 -0.04 2.10 1.69 1zi9A1 ARG 45 H -0.08 0.47 -0.11 -0.55 8.46 8.18 1zi9A1 ARG 45 HA -0.06 0.08 0.38 -0.75 4.34 3.99 1zi9A1 ARG 45 HB2 -0.03 0.07 0.02 -0.04 1.90 1.92 1zi9A1 ARG 45 HB3 -0.05 0.03 0.13 -0.04 1.80 1.87 1zi9A1 ARG 45 HG2 -0.04 -0.03 -0.28 -0.04 1.67 1.29 1zi9A1 ARG 45 HG3 -0.03 0.03 -0.03 -0.04 1.67 1.60 1zi9A1 ARG 45 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1zi9A1 ARG 45 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1zi9A1 GLU 46 H -0.14 0.51 -0.16 -0.55 8.60 8.27 1zi9A1 GLU 46 HA -0.06 0.06 0.47 -0.75 4.29 4.01 1zi9A1 GLU 46 HB2 -0.08 -0.00 0.10 -0.04 2.09 2.07 1zi9A1 GLU 46 HB3 -0.20 0.02 0.21 -0.04 1.99 1.98 1zi9A1 GLU 46 HG2 -0.07 -0.11 -0.00 -0.04 2.34 2.12 1zi9A1 GLU 46 HG3 -0.22 0.04 -0.23 -0.04 2.34 1.89 1zi9A1 THR 47 H -0.42 0.49 -0.22 -0.55 8.28 7.58 1zi9A1 THR 47 HA 0.00 0.02 0.41 -0.75 4.39 4.06 1zi9A1 THR 47 HB -0.30 0.08 0.09 -0.04 4.32 4.15 1zi9A1 THR 47 HG23 0.14 -0.00 -0.12 -0.04 1.22 1.20 1zi9A1 VAL 48 H -0.08 0.62 -0.17 -0.55 8.24 8.06 1zi9A1 VAL 48 HA -0.00 0.04 0.35 -0.75 4.13 3.75 1zi9A1 VAL 48 HB -0.04 0.10 0.09 -0.04 2.12 2.23 1zi9A1 VAL 48 HG13 -0.03 0.00 -0.25 -0.04 0.97 0.66 1zi9A1 VAL 48 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.76 1zi9A1 SER 49 H -0.00 0.50 -0.28 -0.55 8.46 8.13 1zi9A1 SER 49 HA 0.01 0.03 0.31 -0.75 4.49 4.09 1zi9A1 SER 49 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1zi9A1 SER 49 HB3 0.03 0.11 0.17 -0.04 3.93 4.20 1zi9A1 TRP 50 H 0.21 0.59 -0.14 -0.55 7.97 8.09 1zi9A1 TRP 50 HA -0.01 0.01 0.39 -0.75 4.62 4.25 1zi9A1 TRP 50 HB2 -0.05 -0.04 0.08 -0.04 3.23 3.18 1zi9A1 TRP 50 HB3 -0.08 0.08 0.17 -0.04 3.23 3.36 1zi9A1 TRP 50 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.18 1zi9A1 TRP 50 HE1 0.05 -0.00 -0.08 -0.04 10.20 10.12 1zi9A1 TRP 50 HE3 -0.06 0.06 -0.02 -0.04 7.59 7.53 1zi9A1 TRP 50 HZ2 0.07 0.06 -0.04 -0.04 7.44 7.49 1zi9A1 TRP 50 HZ3 0.05 -0.04 -0.10 -0.04 7.13 6.99 1zi9A1 TRP 50 HH2 0.12 -0.02 -0.05 -0.04 7.19 7.20 1zi9A1 LEU 51 H 0.08 0.55 -0.20 -0.55 8.37 8.26 1zi9A1 LEU 51 HA -0.47 0.03 0.26 -0.75 4.35 3.42 1zi9A1 LEU 51 HB2 -0.06 0.08 -0.01 -0.04 1.64 1.61 1zi9A1 LEU 51 HB3 -0.13 0.01 -0.17 -0.04 1.64 1.32 1zi9A1 LEU 51 HG -0.19 -0.04 -0.05 -0.04 1.64 1.31 1zi9A1 LEU 51 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1zi9A1 LEU 51 HD23 -0.81 -0.00 -0.13 -0.04 0.89 -0.09 1zi9A1 VAL 52 H -0.01 0.60 -0.16 -0.55 8.24 8.12 1zi9A1 VAL 52 HA -0.03 0.39 0.57 -0.75 4.13 4.31 1zi9A1 VAL 52 HB -0.02 0.02 0.11 -0.04 2.12 2.19 1zi9A1 VAL 52 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1zi9A1 VAL 52 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.80 1zi9A1 ASP 53 H -0.01 0.58 -0.23 -0.55 8.40 8.20 1zi9A1 ASP 53 HA -0.02 -0.01 0.34 -0.75 4.63 4.19 1zi9A1 ASP 53 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 1zi9A1 ASP 53 HB3 0.03 -0.09 0.07 -0.04 2.70 2.67 1zi9A1 GLN 54 H -0.09 0.28 -0.53 -0.55 8.47 7.58 1zi9A1 GLN 54 HA -0.06 0.11 0.80 -0.75 4.36 4.46 1zi9A1 GLN 54 HB2 -0.15 0.04 0.04 -0.04 2.15 2.05 1zi9A1 GLN 54 HB3 -0.03 -0.04 0.12 -0.04 2.02 2.03 1zi9A1 GLN 54 HG2 -0.20 0.08 -0.11 -0.04 2.40 2.13 1zi9A1 GLN 54 HG3 -0.46 -0.11 -0.07 -0.04 2.39 1.71 1zi9A1 GLN 54 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1zi9A1 GLN 54 HE22 0.07 -0.04 -0.11 -0.04 7.69 7.57 1zi9A1 GLY 55 H -0.09 0.40 -0.28 -0.55 8.43 7.91 1zi9A1 GLY 55 HA2 -0.16 -0.05 0.30 -0.51 4.01 3.59 1zi9A1 GLY 55 HA3 -0.29 0.11 0.56 -0.51 4.01 3.87 1zi9A1 TYR 56 H -0.03 0.45 0.11 -0.55 8.29 8.28 1zi9A1 TYR 56 HA -0.07 0.25 0.91 -0.75 4.56 4.90 1zi9A1 TYR 56 HB2 -0.14 -0.08 -0.19 -0.04 3.06 2.61 1zi9A1 TYR 56 HB3 -0.09 0.10 0.03 -0.04 2.98 2.99 1zi9A1 TYR 56 HD2 -0.15 0.06 -0.19 -0.04 7.15 6.83 1zi9A1 TYR 56 HE2 -0.12 0.01 -0.15 -0.04 6.85 6.55 1zi9A1 ALA 57 H 0.07 0.64 0.29 -0.55 8.40 8.85 1zi9A1 ALA 57 HA -0.14 0.21 0.65 -0.75 4.34 4.31 1zi9A1 ALA 57 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.20 1zi9A1 ALA 58 H -0.12 0.57 0.29 -0.55 8.40 8.60 1zi9A1 ALA 58 HA 0.02 0.27 1.05 -0.75 4.34 4.93 1zi9A1 ALA 58 HB3 -0.01 -0.03 -0.11 -0.04 1.41 1.22 1zi9A1 VAL 59 H 0.05 0.70 0.29 -0.55 8.24 8.72 1zi9A1 VAL 59 HA 0.07 0.18 0.90 -0.75 4.13 4.52 1zi9A1 VAL 59 HB 0.12 0.01 0.07 -0.04 2.12 2.28 1zi9A1 VAL 59 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 1zi9A1 VAL 59 HG23 0.27 0.00 -0.26 -0.04 0.95 0.92 1zi9A1 CYS 60 H 0.03 0.76 0.27 -0.55 8.50 9.02 1zi9A1 CYS 60 HA 0.03 0.31 1.08 -0.75 4.58 5.24 1zi9A1 CYS 60 HB2 -0.00 0.00 0.04 -0.04 2.97 2.97 1zi9A1 CYS 60 HB3 0.00 -0.08 0.26 -0.04 2.97 3.11 1zi9A1 PRO 61 HA 0.13 0.17 0.63 -0.51 4.44 4.86 1zi9A1 PRO 61 HB2 -0.00 -0.00 -0.12 -0.04 2.28 2.11 1zi9A1 PRO 61 HB3 0.28 0.08 -0.03 -0.04 2.02 2.31 1zi9A1 PRO 61 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.93 1zi9A1 PRO 61 HG3 0.06 0.08 -0.04 -0.04 2.03 2.09 1zi9A1 PRO 61 HD2 0.03 0.40 0.32 -0.04 3.68 4.39 1zi9A1 PRO 61 HD3 0.07 0.21 -0.07 -0.04 3.65 3.81 1zi9A1 ASP 62 H 0.19 0.78 0.21 -0.55 8.40 9.03 1zi9A1 ASP 62 HA 0.03 0.03 0.64 -0.75 4.63 4.58 1zi9A1 ASP 62 HB2 0.11 0.09 0.03 -0.04 2.71 2.89 1zi9A1 ASP 62 HB3 0.18 -0.01 0.29 -0.04 2.70 3.12 1zi9A1 LEU 63 H -0.08 0.34 0.14 -0.55 8.37 8.23 1zi9A1 LEU 63 HA -0.11 0.14 0.18 -0.75 4.35 3.81 1zi9A1 LEU 63 HB2 -0.17 -0.02 0.04 -0.04 1.64 1.44 1zi9A1 LEU 63 HB3 0.22 0.00 0.05 -0.04 1.64 1.87 1zi9A1 LEU 63 HG -0.08 0.18 0.04 -0.04 1.64 1.73 1zi9A1 LEU 63 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1zi9A1 LEU 63 HD23 -0.15 0.01 -0.16 -0.04 0.89 0.55 1zi9A1 TYR 64 H 0.09 0.07 -0.25 -0.55 8.29 7.66 1zi9A1 TYR 64 HA 0.21 0.20 0.60 -0.75 4.56 4.80 1zi9A1 TYR 64 HB2 0.07 -0.02 0.04 -0.04 3.06 3.11 1zi9A1 TYR 64 HB3 0.09 0.05 0.11 -0.04 2.98 3.19 1zi9A1 TYR 64 HD2 0.17 0.03 -0.10 -0.04 7.15 7.21 1zi9A1 TYR 64 HE2 -0.03 0.09 -0.21 -0.04 6.85 6.65 1zi9A1 ALA 65 H 0.17 0.48 -0.49 -0.55 8.40 8.02 1zi9A1 ALA 65 HA 0.18 -0.04 0.03 -0.75 4.34 3.75 1zi9A1 ALA 65 HB3 0.28 0.02 0.14 -0.04 1.41 1.81 1zi9A1 ARG 66 H 0.08 0.15 -0.41 -0.55 8.46 7.73 1zi9A1 ARG 66 HA -0.12 0.12 0.43 -0.75 4.34 4.02 1zi9A1 ARG 66 HB2 -0.11 -0.01 -0.01 -0.04 1.90 1.73 1zi9A1 ARG 66 HB3 -0.17 0.03 0.06 -0.04 1.80 1.67 1zi9A1 ARG 66 HG2 -0.98 0.03 -0.02 -0.04 1.67 0.65 1zi9A1 ARG 66 HG3 -0.40 -0.03 -0.06 -0.04 1.67 1.14 1zi9A1 ARG 66 HD2 -0.24 -0.00 -0.04 -0.04 3.22 2.89 1zi9A1 ARG 66 HD3 -0.24 -0.00 0.00 -0.04 3.22 2.93 1zi9A1 GLN 67 H 0.10 0.30 -0.33 -0.55 8.47 8.00 1zi9A1 GLN 67 HA 0.02 0.21 0.91 -0.75 4.36 4.75 1zi9A1 GLN 67 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 1zi9A1 GLN 67 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.94 1zi9A1 GLN 67 HG2 0.02 0.06 -0.07 -0.04 2.40 2.36 1zi9A1 GLN 67 HG3 0.03 -0.12 -0.32 -0.04 2.39 1.94 1zi9A1 GLN 67 HE21 0.12 0.34 -0.01 -0.04 6.97 7.38 1zi9A1 GLN 67 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 1zi9A1 ALA 68 H 0.10 0.51 0.04 -0.55 8.40 8.51 1zi9A1 ALA 68 HA 0.05 0.15 0.56 -0.75 4.34 4.35 1zi9A1 ALA 68 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 1zi9A1 PRO 69 HA 0.13 -0.13 0.24 -0.51 4.44 4.17 1zi9A1 PRO 69 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1zi9A1 PRO 69 HB3 0.09 -0.02 0.10 -0.04 2.02 2.15 1zi9A1 PRO 69 HG2 0.08 0.04 0.07 -0.04 2.03 2.18 1zi9A1 PRO 69 HG3 0.13 0.20 0.16 -0.04 2.03 2.47 1zi9A1 PRO 69 HD2 0.07 0.10 0.10 -0.04 3.68 3.91 1zi9A1 PRO 69 HD3 0.09 0.24 -0.04 -0.04 3.65 3.90 1zi9A1 GLY 70 H 0.10 0.02 0.14 -0.55 8.43 8.15 1zi9A1 GLY 70 HA2 0.07 0.01 0.26 -0.51 4.01 3.83 1zi9A1 GLY 70 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 1zi9A1 THR 71 H 0.13 0.09 -0.16 -0.55 8.28 7.80 1zi9A1 THR 71 HA 0.08 0.07 0.28 -0.75 4.39 4.07 1zi9A1 THR 71 HB 0.28 -0.17 0.09 -0.04 4.32 4.47 1zi9A1 THR 71 HG23 0.12 -0.01 -0.25 -0.04 1.22 1.04 1zi9A1 ALA 72 H 0.08 0.20 0.05 -0.55 8.40 8.18 1zi9A1 ALA 72 HA 0.09 0.04 0.52 -0.75 4.34 4.24 1zi9A1 ALA 72 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1zi9A1 LEU 73 H 0.15 0.75 0.17 -0.55 8.37 8.90 1zi9A1 LEU 73 HA 0.07 0.15 0.76 -0.75 4.35 4.57 1zi9A1 LEU 73 HB2 0.31 -0.04 0.04 -0.04 1.64 1.92 1zi9A1 LEU 73 HB3 0.18 -0.02 -0.12 -0.04 1.64 1.64 1zi9A1 LEU 73 HG 0.13 -0.06 -0.24 -0.04 1.64 1.42 1zi9A1 LEU 73 HD13 0.09 0.05 -0.10 -0.04 0.93 0.94 1zi9A1 LEU 73 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1zi9A1 ASP 74 H 0.01 0.16 0.16 -0.55 8.40 8.18 1zi9A1 ASP 74 HA -0.11 0.12 0.64 -0.75 4.63 4.53 1zi9A1 ASP 74 HB2 -0.03 0.13 0.13 -0.04 2.71 2.90 1zi9A1 ASP 74 HB3 -0.03 -0.04 0.26 -0.04 2.70 2.85 1zi9A1 PRO 75 HA -0.50 0.13 0.43 -0.51 4.44 3.99 1zi9A1 PRO 75 HB2 -0.56 0.05 -0.00 -0.04 2.28 1.73 1zi9A1 PRO 75 HB3 -2.01 -0.01 0.06 -0.04 2.02 0.03 1zi9A1 PRO 75 HG2 -0.35 0.06 0.01 -0.04 2.03 1.71 1zi9A1 PRO 75 HG3 -0.58 -0.03 0.06 -0.04 2.03 1.45 1zi9A1 PRO 75 HD2 -0.23 0.06 0.26 -0.04 3.68 3.73 1zi9A1 PRO 75 HD3 -0.35 0.35 0.31 -0.04 3.65 3.92 1zi9A1 GLN 76 H -0.15 0.03 -0.42 -0.55 8.47 7.38 1zi9A1 GLN 76 HA -0.08 0.19 0.65 -0.75 4.36 4.37 1zi9A1 GLN 76 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.03 1zi9A1 GLN 76 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1zi9A1 GLN 76 HG2 -0.09 0.06 -0.02 -0.04 2.40 2.32 1zi9A1 GLN 76 HG3 -0.13 -0.12 -0.08 -0.04 2.39 2.02 1zi9A1 GLN 76 HE21 -0.07 -0.00 0.03 -0.04 6.97 6.88 1zi9A1 GLN 76 HE22 -0.09 0.24 0.07 -0.04 7.69 7.88 1zi9A1 ASP 77 H -0.06 0.40 -0.24 -0.55 8.40 7.95 1zi9A1 ASP 77 HA -0.00 0.15 0.65 -0.75 4.63 4.67 1zi9A1 ASP 77 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 1zi9A1 ASP 77 HB3 -0.00 0.05 0.25 -0.04 2.70 2.96 1zi9A1 GLU 78 H 0.02 0.26 0.20 -0.55 8.60 8.53 1zi9A1 GLU 78 HA 0.07 0.11 0.40 -0.75 4.29 4.11 1zi9A1 GLU 78 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1zi9A1 GLU 78 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1zi9A1 GLU 78 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1zi9A1 GLU 78 HG3 0.02 0.05 0.11 -0.04 2.34 2.49 1zi9A1 ARG 79 H 0.04 0.12 -0.08 -0.55 8.46 7.98 1zi9A1 ARG 79 HA 0.06 0.13 0.50 -0.75 4.34 4.28 1zi9A1 ARG 79 HB2 0.03 -0.03 0.09 -0.04 1.90 1.94 1zi9A1 ARG 79 HB3 0.04 0.07 0.02 -0.04 1.80 1.88 1zi9A1 ARG 79 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 1zi9A1 ARG 79 HG3 0.03 -0.07 0.06 -0.04 1.67 1.65 1zi9A1 ARG 79 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1zi9A1 ARG 79 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1zi9A1 GLN 80 H 0.05 0.08 -0.29 -0.55 8.47 7.76 1zi9A1 GLN 80 HA 0.07 0.09 0.45 -0.75 4.36 4.20 1zi9A1 GLN 80 HB2 0.04 0.19 0.17 -0.04 2.15 2.50 1zi9A1 GLN 80 HB3 0.08 -0.08 0.04 -0.04 2.02 2.02 1zi9A1 GLN 80 HG2 0.04 0.08 0.03 -0.04 2.40 2.50 1zi9A1 GLN 80 HG3 0.03 -0.06 0.03 -0.04 2.39 2.34 1zi9A1 GLN 80 HE21 0.01 0.06 0.07 -0.04 6.97 7.07 1zi9A1 GLN 80 HE22 0.02 -0.01 0.05 -0.04 7.69 7.71 1zi9A1 ARG 81 H 0.10 0.54 -0.14 -0.55 8.46 8.41 1zi9A1 ARG 81 HA 0.27 -0.02 0.48 -0.75 4.34 4.32 1zi9A1 ARG 81 HB2 0.17 0.14 0.11 -0.04 1.90 2.29 1zi9A1 ARG 81 HB3 0.23 -0.06 -0.02 -0.04 1.80 1.91 1zi9A1 ARG 81 HG2 0.17 -0.12 0.01 -0.04 1.67 1.69 1zi9A1 ARG 81 HG3 0.07 0.25 -0.11 -0.04 1.67 1.83 1zi9A1 ARG 81 HD2 0.03 0.31 -0.04 -0.04 3.22 3.49 1zi9A1 ARG 81 HD3 0.11 -0.06 -0.07 -0.04 3.22 3.16 1zi9A1 GLU 82 H 0.14 0.55 -0.14 -0.55 8.60 8.59 1zi9A1 GLU 82 HA 0.28 0.01 0.49 -0.75 4.29 4.32 1zi9A1 GLU 82 HB2 0.09 0.15 0.19 -0.04 2.09 2.48 1zi9A1 GLU 82 HB3 0.10 -0.02 0.03 -0.04 1.99 2.05 1zi9A1 GLU 82 HG2 0.12 -0.03 0.04 -0.04 2.34 2.43 1zi9A1 GLU 82 HG3 0.14 0.09 0.10 -0.04 2.34 2.62 1zi9A1 GLN 83 H 0.08 0.40 -0.17 -0.55 8.47 8.24 1zi9A1 GLN 83 HA 0.05 0.04 0.46 -0.75 4.36 4.16 1zi9A1 GLN 83 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1zi9A1 GLN 83 HB3 0.05 0.08 0.15 -0.04 2.02 2.26 1zi9A1 GLN 83 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.32 1zi9A1 GLN 83 HG3 -0.02 -0.01 -0.25 -0.04 2.39 2.07 1zi9A1 GLN 83 HE21 -0.02 0.05 -0.03 -0.04 6.97 6.93 1zi9A1 GLN 83 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 1zi9A1 ALA 84 H 0.05 0.50 -0.21 -0.55 8.40 8.19 1zi9A1 ALA 84 HA -0.07 0.06 0.44 -0.75 4.34 4.02 1zi9A1 ALA 84 HB3 -0.30 0.01 0.02 -0.04 1.41 1.10 1zi9A1 TYR 85 H 0.08 0.58 -0.13 -0.55 8.29 8.27 1zi9A1 TYR 85 HA 0.29 -0.03 0.49 -0.75 4.56 4.56 1zi9A1 TYR 85 HB2 0.10 0.13 0.14 -0.04 3.06 3.39 1zi9A1 TYR 85 HB3 0.13 -0.02 -0.01 -0.04 2.98 3.04 1zi9A1 TYR 85 HD2 0.34 0.01 -0.04 -0.04 7.15 7.43 1zi9A1 TYR 85 HE2 0.30 -0.04 -0.03 -0.04 6.85 7.05 1zi9A1 LYS 86 H 0.15 0.49 -0.21 -0.55 8.42 8.30 1zi9A1 LYS 86 HA 0.08 0.02 0.53 -0.75 4.32 4.20 1zi9A1 LYS 86 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 1zi9A1 LYS 86 HB3 0.04 0.11 0.18 -0.04 1.79 2.07 1zi9A1 LYS 86 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 1zi9A1 LYS 86 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1zi9A1 LYS 86 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1zi9A1 LYS 86 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1zi9A1 LYS 86 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1zi9A1 LYS 86 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1zi9A1 LEU 87 H -0.01 0.63 -0.05 -0.55 8.37 8.39 1zi9A1 LEU 87 HA -0.05 0.06 0.42 -0.75 4.35 4.02 1zi9A1 LEU 87 HB2 -0.41 0.10 0.14 -0.04 1.64 1.43 1zi9A1 LEU 87 HB3 -0.93 -0.08 -0.02 -0.04 1.64 0.56 1zi9A1 LEU 87 HG -0.15 0.11 0.05 -0.04 1.64 1.60 1zi9A1 LEU 87 HD13 -0.38 -0.03 -0.09 -0.04 0.93 0.38 1zi9A1 LEU 87 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1zi9A1 TRP 88 H 0.27 0.64 -0.08 -0.55 7.97 8.26 1zi9A1 TRP 88 HA 0.14 -0.02 0.52 -0.75 4.62 4.50 1zi9A1 TRP 88 HB2 -0.01 -0.00 0.17 -0.04 3.23 3.35 1zi9A1 TRP 88 HB3 0.09 0.13 0.17 -0.04 3.23 3.58 1zi9A1 TRP 88 HD1 0.01 0.02 0.09 -0.04 7.22 7.30 1zi9A1 TRP 88 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1zi9A1 TRP 88 HE3 0.30 0.05 0.03 -0.04 7.59 7.93 1zi9A1 TRP 88 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.24 1zi9A1 TRP 88 HZ3 0.39 -0.01 0.01 -0.04 7.13 7.48 1zi9A1 TRP 88 HH2 -0.35 -0.03 0.00 -0.04 7.19 6.77 1zi9A1 GLN 89 H 0.15 0.54 -0.17 -0.55 8.47 8.44 1zi9A1 GLN 89 HA -0.22 -0.02 0.40 -0.75 4.36 3.76 1zi9A1 GLN 89 HB2 -0.06 -0.01 0.16 -0.04 2.15 2.21 1zi9A1 GLN 89 HB3 0.01 0.12 0.19 -0.04 2.02 2.30 1zi9A1 GLN 89 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.29 1zi9A1 GLN 89 HG3 -0.04 0.03 -0.10 -0.04 2.39 2.24 1zi9A1 GLN 89 HE21 -0.11 -0.03 0.04 -0.04 6.97 6.83 1zi9A1 GLN 89 HE22 -0.06 0.01 0.02 -0.04 7.69 7.62 1zi9A1 ALA 90 H 0.10 0.34 -0.40 -0.55 8.40 7.89 1zi9A1 ALA 90 HA 0.03 0.07 0.44 -0.75 4.34 4.14 1zi9A1 ALA 90 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 1zi9A1 PHE 91 H 0.31 0.44 -0.48 -0.55 8.34 8.06 1zi9A1 PHE 91 HA 0.11 -0.04 0.29 -0.75 4.62 4.23 1zi9A1 PHE 91 HB2 0.34 0.15 0.14 -0.04 3.15 3.74 1zi9A1 PHE 91 HB3 0.30 0.09 0.14 -0.04 3.06 3.55 1zi9A1 PHE 91 HD2 0.28 -0.00 -0.20 -0.04 7.28 7.31 1zi9A1 PHE 91 HE2 0.05 0.04 -0.16 -0.04 7.38 7.27 1zi9A1 PHE 91 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1zi9A1 ASP 92 H -0.51 0.14 0.15 -0.55 8.40 7.64 1zi9A1 ASP 92 HA -0.10 0.14 0.70 -0.75 4.63 4.61 1zi9A1 ASP 92 HB2 -0.15 0.19 0.14 -0.04 2.71 2.85 1zi9A1 ASP 92 HB3 -0.31 -0.03 0.23 -0.04 2.70 2.55 1zi9A1 MET 93 H 0.03 0.34 0.16 -0.55 8.47 8.46 1zi9A1 MET 93 HA 0.22 0.06 0.36 -0.75 4.52 4.42 1zi9A1 MET 93 HB2 0.10 0.01 0.13 -0.04 2.15 2.35 1zi9A1 MET 93 HB3 0.16 0.02 -0.02 -0.04 2.03 2.14 1zi9A1 MET 93 HG2 0.28 0.16 0.04 -0.04 2.63 3.07 1zi9A1 MET 93 HG3 0.19 0.04 0.02 -0.04 2.56 2.77 1zi9A1 MET 93 HE3 0.20 0.00 -0.09 -0.04 2.10 2.17 1zi9A1 GLU 94 H -0.01 0.15 -0.09 -0.55 8.60 8.10 1zi9A1 GLU 94 HA 0.03 0.12 0.37 -0.75 4.29 4.07 1zi9A1 GLU 94 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1zi9A1 GLU 94 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 1zi9A1 GLU 94 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 1zi9A1 GLU 94 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1zi9A1 ALA 95 H -0.10 0.10 -0.30 -0.55 8.40 7.55 1zi9A1 ALA 95 HA -0.03 0.07 0.38 -0.75 4.34 4.00 1zi9A1 ALA 95 HB3 -0.15 0.04 0.08 -0.04 1.41 1.33 1zi9A1 GLY 96 H -0.17 0.43 -0.27 -0.55 8.43 7.87 1zi9A1 GLY 96 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 1zi9A1 GLY 96 HA3 0.19 0.06 0.26 -0.51 4.01 4.00 1zi9A1 VAL 97 H 0.08 0.55 -0.10 -0.55 8.24 8.22 1zi9A1 VAL 97 HA 0.13 0.02 0.46 -0.75 4.13 3.98 1zi9A1 VAL 97 HB 0.09 0.14 0.16 -0.04 2.12 2.46 1zi9A1 VAL 97 HG13 0.17 0.01 -0.16 -0.04 0.97 0.95 1zi9A1 VAL 97 HG23 0.09 0.04 -0.00 -0.04 0.95 1.04 1zi9A1 GLY 98 H 0.06 0.46 -0.22 -0.55 8.43 8.18 1zi9A1 GLY 98 HA2 0.07 0.06 0.34 -0.51 4.01 3.97 1zi9A1 GLY 98 HA3 0.07 0.03 0.32 -0.51 4.01 3.91 1zi9A1 ASP 99 H 0.01 0.55 -0.14 -0.55 8.40 8.27 1zi9A1 ASP 99 HA 0.14 -0.00 0.43 -0.75 4.63 4.45 1zi9A1 ASP 99 HB2 -0.18 0.09 0.16 -0.04 2.71 2.74 1zi9A1 ASP 99 HB3 -0.81 -0.05 -0.05 -0.04 2.70 1.75 1zi9A1 LEU 100 H 0.04 0.62 -0.16 -0.55 8.37 8.32 1zi9A1 LEU 100 HA 0.06 -0.00 0.42 -0.75 4.35 4.08 1zi9A1 LEU 100 HB2 0.11 0.12 0.13 -0.04 1.64 1.96 1zi9A1 LEU 100 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.63 1zi9A1 LEU 100 HG 0.03 0.02 0.00 -0.04 1.64 1.65 1zi9A1 LEU 100 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 1zi9A1 LEU 100 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.78 1zi9A1 GLU 101 H 0.06 0.54 -0.20 -0.55 8.60 8.45 1zi9A1 GLU 101 HA -0.20 0.05 0.36 -0.75 4.29 3.75 1zi9A1 GLU 101 HB2 -0.51 0.03 0.09 -0.04 2.09 1.66 1zi9A1 GLU 101 HB3 -0.15 0.09 0.19 -0.04 1.99 2.07 1zi9A1 GLU 101 HG2 -0.34 -0.02 -0.19 -0.04 2.34 1.75 1zi9A1 GLU 101 HG3 -1.29 0.04 0.04 -0.04 2.34 1.09 1zi9A1 ALA 102 H 0.09 0.44 -0.22 -0.55 8.40 8.16 1zi9A1 ALA 102 HA 0.06 0.05 0.36 -0.75 4.34 4.06 1zi9A1 ALA 102 HB3 0.21 0.01 0.01 -0.04 1.41 1.60 1zi9A1 ALA 103 H 0.19 0.47 -0.20 -0.55 8.40 8.32 1zi9A1 ALA 103 HA 0.10 0.01 0.44 -0.75 4.34 4.14 1zi9A1 ALA 103 HB3 0.17 0.00 0.03 -0.04 1.41 1.57 1zi9A1 ILE 104 H 0.07 0.55 -0.25 -0.55 8.25 8.07 1zi9A1 ILE 104 HA 0.06 -0.00 0.42 -0.75 4.18 3.90 1zi9A1 ILE 104 HB 0.01 0.13 0.16 -0.04 1.89 2.14 1zi9A1 ILE 104 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.41 1zi9A1 ILE 104 HG13 0.07 -0.05 -0.03 -0.04 1.21 1.17 1zi9A1 ILE 104 HG23 0.04 0.02 -0.15 -0.04 0.93 0.80 1zi9A1 ILE 104 HD13 0.14 -0.04 -0.26 -0.04 0.88 0.68 1zi9A1 ARG 105 H 0.02 0.53 -0.07 -0.55 8.46 8.38 1zi9A1 ARG 105 HA 0.03 0.06 0.42 -0.75 4.34 4.10 1zi9A1 ARG 105 HB2 0.06 0.06 0.18 -0.04 1.90 2.16 1zi9A1 ARG 105 HB3 0.11 -0.04 0.01 -0.04 1.80 1.84 1zi9A1 ARG 105 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1zi9A1 ARG 105 HG3 -0.05 0.18 0.07 -0.04 1.67 1.83 1zi9A1 ARG 105 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 1zi9A1 ARG 105 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1zi9A1 TYR 106 H 0.12 0.52 -0.21 -0.55 8.29 8.16 1zi9A1 TYR 106 HA -0.52 -0.00 0.36 -0.75 4.56 3.64 1zi9A1 TYR 106 HB2 -0.09 -0.01 0.12 -0.04 3.06 3.04 1zi9A1 TYR 106 HB3 -0.06 0.12 0.18 -0.04 2.98 3.18 1zi9A1 TYR 106 HD2 -0.06 0.05 -0.09 -0.04 7.15 7.01 1zi9A1 TYR 106 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1zi9A1 ALA 107 H 0.07 0.53 -0.29 -0.55 8.40 8.16 1zi9A1 ALA 107 HA -0.06 -0.09 0.22 -0.75 4.34 3.66 1zi9A1 ALA 107 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1zi9A1 ARG 108 H -0.14 0.43 -0.56 -0.55 8.46 7.63 1zi9A1 ARG 108 HA -0.04 0.04 0.41 -0.75 4.34 4.00 1zi9A1 ARG 108 HB2 0.06 0.10 0.05 -0.04 1.90 2.06 1zi9A1 ARG 108 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1zi9A1 ARG 108 HG2 -0.00 0.06 -0.00 -0.04 1.67 1.68 1zi9A1 ARG 108 HG3 0.02 -0.08 0.06 -0.04 1.67 1.63 1zi9A1 ARG 108 HD2 0.01 -0.06 0.05 -0.04 3.22 3.19 1zi9A1 ARG 108 HD3 0.00 0.19 0.04 -0.04 3.22 3.41 1zi9A1 HIS 109 H -0.51 0.41 -0.22 -0.55 8.41 7.55 1zi9A1 HIS 109 HA -0.14 0.26 0.95 -0.75 4.63 4.95 1zi9A1 HIS 109 HB2 -0.11 -0.05 0.15 -0.04 3.26 3.21 1zi9A1 HIS 109 HB3 -0.09 0.02 -0.17 -0.04 3.20 2.92 1zi9A1 HIS 109 HD2 -0.19 -0.06 -0.04 -0.04 6.97 6.64 1zi9A1 HIS 109 HE1 -0.02 -0.10 -0.19 -0.04 7.75 7.41 1zi9A1 GLN 110 H -0.39 0.16 -0.10 -0.55 8.47 7.60 1zi9A1 GLN 110 HA -0.40 0.15 0.78 -0.75 4.36 4.15 1zi9A1 GLN 110 HB2 -1.06 0.00 0.03 -0.04 2.15 1.08 1zi9A1 GLN 110 HB3 -1.29 -0.09 0.08 -0.04 2.02 0.69 1zi9A1 GLN 110 HG2 -0.73 0.21 -0.05 -0.04 2.40 1.78 1zi9A1 GLN 110 HG3 -0.51 -0.08 -0.06 -0.04 2.39 1.70 1zi9A1 GLN 110 HE21 -0.75 -0.05 -0.05 -0.04 6.97 6.08 1zi9A1 GLN 110 HE22 -1.32 0.42 -0.03 -0.04 7.69 6.72 1zi9A1 PRO 111 HA -0.12 0.13 0.37 -0.51 4.44 4.32 1zi9A1 PRO 111 HB2 -0.04 -0.00 0.02 -0.04 2.28 2.21 1zi9A1 PRO 111 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1zi9A1 PRO 111 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 1zi9A1 PRO 111 HG3 -0.09 0.07 0.10 -0.04 2.03 2.06 1zi9A1 PRO 111 HD2 -0.38 0.04 0.20 -0.04 3.68 3.50 1zi9A1 PRO 111 HD3 -0.24 0.18 0.25 -0.04 3.65 3.80 1zi9A1 TYR 112 H -0.62 0.02 -0.27 -0.55 8.29 6.87 1zi9A1 TYR 112 HA -0.03 0.12 0.53 -0.75 4.56 4.42 1zi9A1 TYR 112 HB2 -0.02 0.05 0.11 -0.04 3.06 3.15 1zi9A1 TYR 112 HB3 -0.02 -0.01 0.04 -0.04 2.98 2.94 1zi9A1 TYR 112 HD2 -0.02 0.05 -0.16 -0.04 7.15 6.98 1zi9A1 TYR 112 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.72 1zi9A1 SER 113 H -0.25 0.41 -0.45 -0.55 8.46 7.62 1zi9A1 SER 113 HA 0.07 0.20 0.48 -0.75 4.49 4.48 1zi9A1 SER 113 HB2 -0.11 0.15 -0.03 -0.04 3.95 3.92 1zi9A1 SER 113 HB3 -0.05 -0.13 0.00 -0.04 3.93 3.72 1zi9A1 ASN 114 H 0.03 0.42 0.23 -0.55 8.53 8.66 1zi9A1 ASN 114 HA -0.01 0.21 0.84 -0.75 4.76 5.05 1zi9A1 ASN 114 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 1zi9A1 ASN 114 HB3 -0.00 -0.04 -0.26 -0.04 2.79 2.44 1zi9A1 ASN 114 HD21 -0.01 0.55 0.10 -0.04 7.03 7.63 1zi9A1 ASN 114 HD22 -0.02 -0.11 -0.04 -0.04 7.74 7.53 1zi9A1 GLY 115 H -0.01 0.08 -0.15 -0.55 8.43 7.81 1zi9A1 GLY 115 HA2 -0.01 0.20 0.41 -0.51 4.01 4.11 1zi9A1 GLY 115 HA3 -0.01 0.12 0.70 -0.51 4.01 4.31 1zi9A1 LYS 116 H 0.01 0.04 -0.28 -0.55 8.42 7.63 1zi9A1 LYS 116 HA -0.01 0.16 0.85 -0.75 4.32 4.57 1zi9A1 LYS 116 HB2 0.01 0.01 0.12 -0.04 1.87 1.98 1zi9A1 LYS 116 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.77 1zi9A1 LYS 116 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1zi9A1 LYS 116 HG3 -0.01 0.20 0.03 -0.04 1.46 1.64 1zi9A1 LYS 116 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 1zi9A1 LYS 116 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1zi9A1 LYS 116 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.00 1zi9A1 LYS 116 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1zi9A1 VAL 117 H -0.01 0.20 0.25 -0.55 8.24 8.14 1zi9A1 VAL 117 HA 0.03 0.33 1.09 -0.75 4.13 4.83 1zi9A1 VAL 117 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 1zi9A1 VAL 117 HG13 0.04 -0.00 -0.00 -0.04 0.97 0.96 1zi9A1 VAL 117 HG23 0.01 0.05 -0.33 -0.04 0.95 0.64 1zi9A1 GLY 118 H 0.02 0.53 0.36 -0.55 8.43 8.78 1zi9A1 GLY 118 HA2 -0.00 0.22 1.00 -0.51 4.01 4.72 1zi9A1 GLY 118 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1zi9A1 LEU 119 H 0.02 0.58 0.40 -0.55 8.37 8.83 1zi9A1 LEU 119 HA 0.02 0.31 1.01 -0.75 4.35 4.93 1zi9A1 LEU 119 HB2 0.04 0.04 -0.08 -0.04 1.64 1.61 1zi9A1 LEU 119 HB3 0.03 -0.05 0.15 -0.04 1.64 1.73 1zi9A1 LEU 119 HG 0.03 0.15 0.02 -0.04 1.64 1.80 1zi9A1 LEU 119 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 1zi9A1 LEU 119 HD23 0.01 -0.04 -0.30 -0.04 0.89 0.53 1zi9A1 VAL 120 H 0.01 0.66 0.32 -0.55 8.24 8.67 1zi9A1 VAL 120 HA -0.05 0.26 0.90 -0.75 4.13 4.48 1zi9A1 VAL 120 HB 0.06 -0.04 0.06 -0.04 2.12 2.17 1zi9A1 VAL 120 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.67 1zi9A1 VAL 120 HG23 0.02 0.02 -0.19 -0.04 0.95 0.75 1zi9A1 GLY 121 H -0.16 0.69 0.36 -0.55 8.43 8.76 1zi9A1 GLY 121 HA2 -0.02 0.30 1.04 -0.51 4.01 4.83 1zi9A1 GLY 121 HA3 -0.05 0.16 0.06 -0.51 4.01 3.67 1zi9A1 TYR 122 H 0.11 0.59 0.08 -0.55 8.29 8.52 1zi9A1 TYR 122 HA -0.21 0.21 0.92 -0.75 4.56 4.73 1zi9A1 TYR 122 HB2 0.03 -0.05 0.05 -0.04 3.06 3.05 1zi9A1 TYR 122 HB3 -0.04 -0.07 -0.03 -0.04 2.98 2.81 1zi9A1 TYR 122 HD2 -0.29 0.00 -0.12 -0.04 7.15 6.70 1zi9A1 TYR 122 HE2 -0.75 0.06 -0.17 -0.04 6.85 5.95 1zi9A1 SER 123 H -0.07 0.87 0.18 -0.55 8.46 8.89 1zi9A1 SER 123 HA 0.13 0.43 0.39 -0.75 4.49 4.68 1zi9A1 SER 123 HB2 0.16 -0.03 -0.02 -0.04 3.95 4.02 1zi9A1 SER 123 HB3 -0.04 0.01 0.18 -0.04 3.93 4.03 1zi9A1 LEU 124 H -0.35 0.07 0.31 -0.55 8.37 7.85 1zi9A1 LEU 124 HA -0.16 0.06 0.52 -0.75 4.35 4.01 1zi9A1 LEU 124 HB2 -0.82 -0.01 0.10 -0.04 1.64 0.86 1zi9A1 LEU 124 HB3 -0.44 -0.00 0.05 -0.04 1.64 1.21 1zi9A1 LEU 124 HG -0.35 0.03 -0.34 -0.04 1.64 0.94 1zi9A1 LEU 124 HD13 -0.13 -0.00 -0.00 -0.04 0.93 0.76 1zi9A1 LEU 124 HD23 -0.86 0.03 -0.15 -0.04 0.89 -0.13 1zi9A1 GLY 125 H -0.11 0.53 -0.18 -0.55 8.43 8.14 1zi9A1 GLY 125 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 1zi9A1 GLY 125 HA3 -0.03 0.20 0.10 -0.51 4.01 3.77 1zi9A1 GLY 126 H -0.02 0.14 -1.05 -0.55 8.43 6.95 1zi9A1 GLY 126 HA2 0.03 0.13 0.48 -0.51 4.01 4.13 1zi9A1 GLY 126 HA3 0.02 0.03 0.01 -0.51 4.01 3.56 1zi9A1 ALA 127 H 0.07 0.47 -0.10 -0.55 8.40 8.29 1zi9A1 ALA 127 HA 0.16 0.05 0.49 -0.75 4.34 4.29 1zi9A1 ALA 127 HB3 0.13 0.03 0.11 -0.04 1.41 1.65 1zi9A1 LEU 128 H 0.09 0.52 -0.12 -0.55 8.37 8.30 1zi9A1 LEU 128 HA 0.14 0.04 0.38 -0.75 4.35 4.15 1zi9A1 LEU 128 HB2 0.06 0.04 0.05 -0.04 1.64 1.74 1zi9A1 LEU 128 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 1zi9A1 LEU 128 HG 0.12 0.06 -0.02 -0.04 1.64 1.77 1zi9A1 LEU 128 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1zi9A1 LEU 128 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.99 1zi9A1 ALA 129 H 0.13 0.31 -0.49 -0.55 8.40 7.81 1zi9A1 ALA 129 HA 0.09 0.03 0.29 -0.75 4.34 3.99 1zi9A1 ALA 129 HB3 0.08 0.03 -0.06 -0.04 1.41 1.41 1zi9A1 PHE 130 H 0.42 0.33 -0.34 -0.55 8.34 8.20 1zi9A1 PHE 130 HA 0.30 0.10 0.36 -0.75 4.62 4.63 1zi9A1 PHE 130 HB2 -0.10 -0.04 0.01 -0.04 3.15 2.99 1zi9A1 PHE 130 HB3 0.04 0.08 0.05 -0.04 3.06 3.19 1zi9A1 PHE 130 HD2 -0.17 -0.01 -0.12 -0.04 7.28 6.94 1zi9A1 PHE 130 HE2 -0.40 0.11 -0.09 -0.04 7.38 6.96 1zi9A1 PHE 130 HZ -0.26 0.00 -0.25 -0.04 7.32 6.77 1zi9A1 LEU 131 H 0.15 0.39 -0.23 -0.55 8.37 8.13 1zi9A1 LEU 131 HA -0.21 0.08 0.38 -0.75 4.35 3.85 1zi9A1 LEU 131 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 1zi9A1 LEU 131 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 1zi9A1 LEU 131 HG 0.17 0.16 0.01 -0.04 1.64 1.94 1zi9A1 LEU 131 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.87 1zi9A1 LEU 131 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1zi9A1 VAL 132 H 0.02 0.60 -0.18 -0.55 8.24 8.13 1zi9A1 VAL 132 HA -0.15 0.02 0.48 -0.75 4.13 3.73 1zi9A1 VAL 132 HB 0.05 0.10 0.08 -0.04 2.12 2.31 1zi9A1 VAL 132 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 1zi9A1 VAL 132 HG23 0.14 -0.00 -0.03 -0.04 0.95 1.02 1zi9A1 ALA 133 H -0.05 0.50 -0.25 -0.55 8.40 8.05 1zi9A1 ALA 133 HA -0.03 0.02 0.34 -0.75 4.34 3.91 1zi9A1 ALA 133 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 1zi9A1 ALA 134 H -0.37 0.39 -0.30 -0.55 8.40 7.56 1zi9A1 ALA 134 HA -0.25 0.07 0.21 -0.75 4.34 3.62 1zi9A1 ALA 134 HB3 -0.39 -0.01 0.04 -0.04 1.41 1.01 1zi9A1 LYS 135 H -0.31 0.29 -0.27 -0.55 8.42 7.58 1zi9A1 LYS 135 HA -0.25 0.04 0.52 -0.75 4.32 3.87 1zi9A1 LYS 135 HB2 -1.08 0.05 0.11 -0.04 1.87 0.91 1zi9A1 LYS 135 HB3 -1.29 -0.05 -0.00 -0.04 1.79 0.41 1zi9A1 LYS 135 HG2 -0.29 0.21 0.05 -0.04 1.46 1.40 1zi9A1 LYS 135 HG3 -0.37 -0.13 -0.02 -0.04 1.46 0.90 1zi9A1 LYS 135 HD2 -0.16 0.00 0.02 -0.04 1.69 1.51 1zi9A1 LYS 135 HD3 -0.17 0.06 -0.06 -0.04 1.68 1.47 1zi9A1 LYS 135 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1zi9A1 LYS 135 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1zi9A1 GLY 136 H -0.20 0.31 -0.27 -0.55 8.43 7.72 1zi9A1 GLY 136 HA2 0.12 0.05 0.25 -0.51 4.01 3.93 1zi9A1 GLY 136 HA3 0.07 0.11 0.42 -0.51 4.01 4.10 1zi9A1 TYR 137 H -0.16 0.18 -0.05 -0.55 8.29 7.71 1zi9A1 TYR 137 HA -0.02 0.14 0.16 -0.75 4.56 4.10 1zi9A1 TYR 137 HB2 0.01 -0.06 -0.04 -0.04 3.06 2.93 1zi9A1 TYR 137 HB3 0.01 -0.01 0.03 -0.04 2.98 2.96 1zi9A1 TYR 137 HD2 0.01 0.03 -0.12 -0.04 7.15 7.04 1zi9A1 TYR 137 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1zi9A1 VAL 138 H 0.02 0.11 -0.29 -0.55 8.24 7.53 1zi9A1 VAL 138 HA -0.00 0.28 1.10 -0.75 4.13 4.75 1zi9A1 VAL 138 HB 0.01 0.11 -0.07 -0.04 2.12 2.13 1zi9A1 VAL 138 HG13 0.07 -0.04 -0.31 -0.04 0.97 0.65 1zi9A1 VAL 138 HG23 0.03 -0.03 -0.40 -0.04 0.95 0.51 1zi9A1 ASP 139 H -0.05 0.46 0.33 -0.55 8.40 8.59 1zi9A1 ASP 139 HA -0.18 0.08 0.44 -0.75 4.63 4.22 1zi9A1 ASP 139 HB2 -0.05 0.04 0.17 -0.04 2.71 2.83 1zi9A1 ASP 139 HB3 -0.06 0.01 0.08 -0.04 2.70 2.68 1zi9A1 ARG 140 H -0.03 0.21 0.16 -0.55 8.46 8.25 1zi9A1 ARG 140 HA 0.03 0.40 0.70 -0.75 4.34 4.71 1zi9A1 ARG 140 HB2 -0.10 -0.14 0.02 -0.04 1.90 1.63 1zi9A1 ARG 140 HB3 -0.25 -0.00 -0.05 -0.04 1.80 1.46 1zi9A1 ARG 140 HG2 -0.21 0.32 -0.08 -0.04 1.67 1.66 1zi9A1 ARG 140 HG3 -0.19 -0.10 -0.25 -0.04 1.67 1.09 1zi9A1 ARG 140 HD2 -0.57 0.17 0.05 -0.04 3.22 2.82 1zi9A1 ARG 140 HD3 -1.40 -0.07 0.01 -0.04 3.22 1.72 1zi9A1 ALA 141 H 0.22 0.62 0.36 -0.55 8.40 9.06 1zi9A1 ALA 141 HA 0.04 0.16 1.09 -0.75 4.34 4.88 1zi9A1 ALA 141 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 1zi9A1 VAL 142 H -0.09 0.48 0.32 -0.55 8.24 8.40 1zi9A1 VAL 142 HA -0.58 0.34 1.07 -0.75 4.13 4.21 1zi9A1 VAL 142 HB -0.06 -0.09 0.20 -0.04 2.12 2.12 1zi9A1 VAL 142 HG13 -0.28 -0.03 -0.13 -0.04 0.97 0.48 1zi9A1 VAL 142 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.72 1zi9A1 GLY 143 H -0.92 0.71 0.44 -0.55 8.43 8.10 1zi9A1 GLY 143 HA2 -0.18 0.18 1.11 -0.51 4.01 4.61 1zi9A1 GLY 143 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 1zi9A1 TYR 144 H -0.22 0.80 0.40 -0.55 8.29 8.71 1zi9A1 TYR 144 HA -0.38 0.19 1.01 -0.75 4.56 4.62 1zi9A1 TYR 144 HB2 -0.97 -0.02 0.24 -0.04 3.06 2.27 1zi9A1 TYR 144 HB3 -1.90 -0.12 0.01 -0.04 2.98 0.93 1zi9A1 TYR 144 HD2 -0.70 -0.01 -0.10 -0.04 7.15 6.29 1zi9A1 TYR 144 HE2 -0.19 0.05 -0.13 -0.04 6.85 6.54 1zi9A1 TYR 145 H -0.09 0.95 0.37 -0.55 8.29 8.97 1zi9A1 TYR 145 HA 0.05 0.12 0.38 -0.75 4.56 4.36 1zi9A1 TYR 145 HB2 -0.27 -0.04 0.28 -0.04 3.06 2.99 1zi9A1 TYR 145 HB3 0.04 0.00 0.18 -0.04 2.98 3.15 1zi9A1 TYR 145 HD2 -0.36 0.09 0.04 -0.04 7.15 6.88 1zi9A1 TYR 145 HE2 -0.89 0.08 -0.05 -0.04 6.85 5.94 1zi9A1 GLY 146 H 0.08 0.14 -0.33 -0.55 8.43 7.78 1zi9A1 GLY 146 HA2 0.08 0.20 0.43 -0.51 4.01 4.20 1zi9A1 GLY 146 HA3 0.10 0.10 -0.12 -0.51 4.01 3.58 1zi9A1 VAL 147 H 0.07 0.17 0.11 -0.55 8.24 8.04 1zi9A1 VAL 147 HA 0.05 0.15 0.78 -0.75 4.13 4.35 1zi9A1 VAL 147 HB 0.13 0.02 0.09 -0.04 2.12 2.32 1zi9A1 VAL 147 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 1zi9A1 VAL 147 HG23 -0.55 -0.00 -0.04 -0.04 0.95 0.32 1zi9A1 GLY 148 H 0.08 0.21 0.13 -0.55 8.43 8.30 1zi9A1 GLY 148 HA2 0.06 0.06 0.27 -0.51 4.01 3.90 1zi9A1 GLY 148 HA3 0.08 0.18 0.27 -0.51 4.01 4.02 1zi9A1 LEU 149 H -0.01 0.14 -0.23 -0.55 8.37 7.73 1zi9A1 LEU 149 HA -0.08 0.15 0.14 -0.75 4.35 3.81 1zi9A1 LEU 149 HB2 -0.22 -0.01 -0.07 -0.04 1.64 1.30 1zi9A1 LEU 149 HB3 -0.40 0.09 -0.09 -0.04 1.64 1.20 1zi9A1 LEU 149 HG -0.07 -0.07 -0.37 -0.04 1.64 1.08 1zi9A1 LEU 149 HD13 -0.39 0.01 -0.14 -0.04 0.93 0.36 1zi9A1 LEU 149 HD23 -0.18 0.03 -0.13 -0.04 0.89 0.58 1zi9A1 GLU 150 H -0.02 0.03 -0.29 -0.55 8.60 7.78 1zi9A1 GLU 150 HA -0.03 0.14 0.37 -0.75 4.29 4.01 1zi9A1 GLU 150 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 1zi9A1 GLU 150 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 1zi9A1 GLU 150 HG2 0.02 0.10 -0.40 -0.04 2.34 2.02 1zi9A1 GLU 150 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 1zi9A1 LYS 151 H 0.02 0.44 -0.54 -0.55 8.42 7.78 1zi9A1 LYS 151 HA 0.03 0.16 0.75 -0.75 4.32 4.50 1zi9A1 LYS 151 HB2 0.05 0.15 0.04 -0.04 1.87 2.07 1zi9A1 LYS 151 HB3 0.04 0.00 0.13 -0.04 1.79 1.91 1zi9A1 LYS 151 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1zi9A1 LYS 151 HG3 0.03 -0.14 -0.11 -0.04 1.46 1.20 1zi9A1 LYS 151 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1zi9A1 LYS 151 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1zi9A1 LYS 151 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1zi9A1 LYS 151 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1zi9A1 GLN 152 H 0.03 0.48 -0.26 -0.55 8.47 8.18 1zi9A1 GLN 152 HA 0.11 0.22 0.89 -0.75 4.36 4.82 1zi9A1 GLN 152 HB2 0.11 0.08 0.04 -0.04 2.15 2.34 1zi9A1 GLN 152 HB3 0.38 -0.00 0.11 -0.04 2.02 2.46 1zi9A1 GLN 152 HG2 0.10 0.04 -0.17 -0.04 2.40 2.32 1zi9A1 GLN 152 HG3 0.21 -0.02 -0.09 -0.04 2.39 2.44 1zi9A1 GLN 152 HE21 0.08 -0.00 -0.07 -0.04 6.97 6.93 1zi9A1 GLN 152 HE22 0.09 -0.02 -0.12 -0.04 7.69 7.60 1zi9A1 LEU 153 H 0.06 0.20 -0.29 -0.55 8.37 7.81 1zi9A1 LEU 153 HA 0.12 0.11 0.20 -0.75 4.35 4.03 1zi9A1 LEU 153 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 1zi9A1 LEU 153 HB3 0.08 0.04 0.05 -0.04 1.64 1.77 1zi9A1 LEU 153 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 1zi9A1 LEU 153 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 1zi9A1 LEU 153 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.89 1zi9A1 ASN 154 H 0.07 0.08 -0.39 -0.55 8.53 7.75 1zi9A1 ASN 154 HA 0.04 0.14 0.52 -0.75 4.76 4.71 1zi9A1 ASN 154 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.85 1zi9A1 ASN 154 HB3 0.03 0.04 0.04 -0.04 2.79 2.86 1zi9A1 ASN 154 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.99 1zi9A1 ASN 154 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1zi9A1 LYS 155 H 0.14 0.48 -0.32 -0.55 8.42 8.16 1zi9A1 LYS 155 HA -0.01 0.14 0.59 -0.75 4.32 4.28 1zi9A1 LYS 155 HB2 0.14 0.14 0.02 -0.04 1.87 2.13 1zi9A1 LYS 155 HB3 -0.15 -0.00 0.06 -0.04 1.79 1.66 1zi9A1 LYS 155 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.37 1zi9A1 LYS 155 HG3 0.06 -0.09 -0.07 -0.04 1.46 1.32 1zi9A1 LYS 155 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1zi9A1 LYS 155 HD3 -0.10 0.03 -0.02 -0.04 1.68 1.55 1zi9A1 LYS 155 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 1zi9A1 LYS 155 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.88 1zi9A1 VAL 156 H 0.10 0.33 -0.39 -0.55 8.24 7.73 1zi9A1 VAL 156 HA 0.02 -0.01 0.32 -0.75 4.13 3.70 1zi9A1 VAL 156 HB 0.03 0.12 0.11 -0.04 2.12 2.34 1zi9A1 VAL 156 HG13 -0.03 0.06 -0.11 -0.04 0.97 0.85 1zi9A1 VAL 156 HG23 -0.06 -0.05 -0.08 -0.04 0.95 0.71 1zi9A1 PRO 157 HA -0.03 0.14 0.32 -0.51 4.44 4.36 1zi9A1 PRO 157 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1zi9A1 PRO 157 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1zi9A1 PRO 157 HG2 -0.01 0.07 -0.00 -0.04 2.03 2.05 1zi9A1 PRO 157 HG3 0.00 -0.03 0.02 -0.04 2.03 1.98 1zi9A1 PRO 157 HD2 0.01 0.14 -0.35 -0.04 3.68 3.45 1zi9A1 PRO 157 HD3 0.01 0.08 0.02 -0.04 3.65 3.72 1zi9A1 GLU 158 H -0.06 0.37 -0.51 -0.55 8.60 7.86 1zi9A1 GLU 158 HA -0.06 0.06 0.54 -0.75 4.29 4.07 1zi9A1 GLU 158 HB2 -0.13 0.08 0.13 -0.04 2.09 2.12 1zi9A1 GLU 158 HB3 -0.10 0.16 0.16 -0.04 1.99 2.17 1zi9A1 GLU 158 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1zi9A1 GLU 158 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1zi9A1 VAL 159 H -0.10 0.38 -0.20 -0.55 8.24 7.78 1zi9A1 VAL 159 HA -0.11 0.15 0.43 -0.75 4.13 3.84 1zi9A1 VAL 159 HB -0.08 0.06 0.13 -0.04 2.12 2.19 1zi9A1 VAL 159 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1zi9A1 VAL 159 HG23 -0.24 -0.02 -0.17 -0.04 0.95 0.47 1zi9A1 LYS 160 H -0.09 0.19 0.27 -0.55 8.42 8.23 1zi9A1 LYS 160 HA -0.15 0.17 0.89 -0.75 4.32 4.48 1zi9A1 LYS 160 HB2 -0.33 0.02 0.06 -0.04 1.87 1.58 1zi9A1 LYS 160 HB3 -0.31 -0.08 0.16 -0.04 1.79 1.52 1zi9A1 LYS 160 HG2 -0.10 0.31 -0.22 -0.04 1.46 1.41 1zi9A1 LYS 160 HG3 -0.10 -0.08 -0.00 -0.04 1.46 1.24 1zi9A1 LYS 160 HD2 -0.09 -0.12 0.00 -0.04 1.69 1.44 1zi9A1 LYS 160 HD3 -0.09 0.11 -0.15 -0.04 1.68 1.51 1zi9A1 LYS 160 HE2 -0.05 -0.08 -0.01 -0.04 2.99 2.81 1zi9A1 LYS 160 HE3 -0.06 0.18 -0.05 -0.04 2.99 3.02 1zi9A1 HIS 161 H -0.01 0.15 0.13 -0.55 8.41 8.13 1zi9A1 HIS 161 HA -0.00 0.14 0.77 -0.75 4.63 4.79 1zi9A1 HIS 161 HB2 -0.00 -0.09 0.01 -0.04 3.26 3.14 1zi9A1 HIS 161 HB3 -0.01 0.27 0.18 -0.04 3.20 3.61 1zi9A1 HIS 161 HD2 -0.02 -0.12 -0.02 -0.04 6.97 6.77 1zi9A1 HIS 161 HE1 -0.00 -0.09 0.01 -0.04 7.75 7.62 1zi9A1 PRO 162 HA 0.15 0.26 0.48 -0.51 4.44 4.82 1zi9A1 PRO 162 HB2 0.03 -0.07 0.09 -0.04 2.28 2.29 1zi9A1 PRO 162 HB3 0.27 0.03 0.12 -0.04 2.02 2.39 1zi9A1 PRO 162 HG2 -0.08 0.03 0.14 -0.04 2.03 2.08 1zi9A1 PRO 162 HG3 0.04 0.00 0.12 -0.04 2.03 2.16 1zi9A1 PRO 162 HD2 0.05 0.41 0.37 -0.04 3.68 4.47 1zi9A1 PRO 162 HD3 0.09 0.09 0.31 -0.04 3.65 4.09 1zi9A1 ALA 163 H 0.19 0.68 0.41 -0.55 8.40 9.14 1zi9A1 ALA 163 HA 0.13 0.28 0.96 -0.75 4.34 4.96 1zi9A1 ALA 163 HB3 0.22 -0.02 -0.04 -0.04 1.41 1.52 1zi9A1 LEU 164 H -0.60 0.61 0.46 -0.55 8.37 8.30 1zi9A1 LEU 164 HA -0.39 0.20 0.94 -0.75 4.35 4.34 1zi9A1 LEU 164 HB2 -1.50 0.09 -0.03 -0.04 1.64 0.17 1zi9A1 LEU 164 HB3 -1.24 0.02 0.17 -0.04 1.64 0.54 1zi9A1 LEU 164 HG -0.95 -0.13 -0.44 -0.04 1.64 0.09 1zi9A1 LEU 164 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.59 1zi9A1 LEU 164 HD23 -0.37 -0.00 -0.20 -0.04 0.89 0.28 1zi9A1 PHE 165 H -0.22 0.60 0.32 -0.55 8.34 8.49 1zi9A1 PHE 165 HA -0.37 0.23 1.17 -0.75 4.62 4.90 1zi9A1 PHE 165 HB2 -0.18 0.06 0.17 -0.04 3.15 3.16 1zi9A1 PHE 165 HB3 -0.23 -0.12 -0.01 -0.04 3.06 2.66 1zi9A1 PHE 165 HD2 0.03 0.05 -0.10 -0.04 7.28 7.21 1zi9A1 PHE 165 HE2 0.13 0.10 -0.16 -0.04 7.38 7.41 1zi9A1 PHE 165 HZ 0.25 0.03 -0.31 -0.04 7.32 7.25 1zi9A1 HIS 166 H -0.33 0.61 0.45 -0.55 8.41 8.60 1zi9A1 HIS 166 HA 0.14 0.23 0.92 -0.75 4.63 5.17 1zi9A1 HIS 166 HB2 -0.54 -0.16 0.20 -0.04 3.26 2.72 1zi9A1 HIS 166 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 1zi9A1 HIS 166 HD2 -1.81 -0.07 -0.15 -0.04 6.97 4.90 1zi9A1 HIS 166 HE1 -0.06 0.05 -0.09 -0.04 7.75 7.60 1zi9A1 MET 167 H 0.06 0.81 0.34 -0.55 8.47 9.14 1zi9A1 MET 167 HA 0.15 -0.01 1.02 -0.75 4.52 4.92 1zi9A1 MET 167 HB2 -1.50 0.09 0.02 -0.04 2.15 0.71 1zi9A1 MET 167 HB3 -0.43 0.04 -0.03 -0.04 2.03 1.57 1zi9A1 MET 167 HG2 -0.47 -0.05 -0.47 -0.04 2.63 1.60 1zi9A1 MET 167 HG3 -1.09 0.07 -0.17 -0.04 2.56 1.33 1zi9A1 MET 167 HE3 -0.06 0.05 -0.09 -0.04 2.10 1.96 1zi9A1 GLY 168 H 0.38 0.07 0.13 -0.55 8.43 8.47 1zi9A1 GLY 168 HA2 0.24 0.06 0.78 -0.51 4.01 4.59 1zi9A1 GLY 168 HA3 0.30 0.02 0.20 -0.51 4.01 4.03 1zi9A1 GLY 169 H 0.20 0.64 0.27 -0.55 8.43 9.00 1zi9A1 GLY 169 HA2 0.26 0.08 0.42 -0.51 4.01 4.26 1zi9A1 GLY 169 HA3 0.14 0.01 0.26 -0.51 4.01 3.90 1zi9A1 GLN 170 H 0.10 0.62 -0.19 -0.55 8.47 8.46 1zi9A1 GLN 170 HA -0.02 0.23 0.74 -0.75 4.36 4.56 1zi9A1 GLN 170 HB2 0.08 -0.10 -0.46 -0.04 2.15 1.63 1zi9A1 GLN 170 HB3 0.13 -0.03 0.04 -0.04 2.02 2.12 1zi9A1 GLN 170 HG2 0.07 0.06 -0.14 -0.04 2.40 2.35 1zi9A1 GLN 170 HG3 0.05 0.09 -0.25 -0.04 2.39 2.24 1zi9A1 GLN 170 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 1zi9A1 GLN 170 HE22 0.03 0.26 0.08 -0.04 7.69 8.02 1zi9A1 ASP 171 H 0.09 0.52 -0.37 -0.55 8.40 8.09 1zi9A1 ASP 171 HA 0.14 -0.08 0.75 -0.75 4.63 4.69 1zi9A1 ASP 171 HB2 0.27 -0.09 -0.10 -0.04 2.71 2.76 1zi9A1 ASP 171 HB3 0.26 0.28 0.19 -0.04 2.70 3.39 1zi9A1 HIS 172 H 0.12 0.19 0.15 -0.55 8.41 8.32 1zi9A1 HIS 172 HA 0.06 0.20 0.20 -0.75 4.63 4.34 1zi9A1 HIS 172 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.26 1zi9A1 HIS 172 HB3 -0.04 0.04 0.12 -0.04 3.20 3.28 1zi9A1 HIS 172 HD2 0.02 0.12 0.01 -0.04 6.97 7.07 1zi9A1 HIS 172 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1zi9A1 PHE 173 H 0.16 -0.03 -0.41 -0.55 8.34 7.50 1zi9A1 PHE 173 HA 0.09 0.15 0.61 -0.75 4.62 4.71 1zi9A1 PHE 173 HB2 0.12 -0.03 -0.03 -0.04 3.15 3.18 1zi9A1 PHE 173 HB3 0.13 -0.04 0.04 -0.04 3.06 3.15 1zi9A1 PHE 173 HD2 -0.10 -0.01 0.04 -0.04 7.28 7.18 1zi9A1 PHE 173 HE2 -0.23 0.01 0.01 -0.04 7.38 7.13 1zi9A1 PHE 173 HZ 0.29 0.02 0.01 -0.04 7.32 7.60 1zi9A1 VAL 174 H 0.16 0.56 -0.29 -0.55 8.24 8.12 1zi9A1 VAL 174 HA 0.14 0.13 0.85 -0.75 4.13 4.49 1zi9A1 VAL 174 HB 0.26 0.12 0.17 -0.04 2.12 2.63 1zi9A1 VAL 174 HG13 0.27 -0.01 -0.15 -0.04 0.97 1.03 1zi9A1 VAL 174 HG23 0.25 -0.06 -0.18 -0.04 0.95 0.92 1zi9A1 PRO 175 HA -0.01 0.14 0.39 -0.51 4.44 4.46 1zi9A1 PRO 175 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.13 1zi9A1 PRO 175 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1zi9A1 PRO 175 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 1zi9A1 PRO 175 HG3 0.09 0.16 0.00 -0.04 2.03 2.24 1zi9A1 PRO 175 HD2 0.06 -0.01 0.08 -0.04 3.68 3.77 1zi9A1 PRO 175 HD3 0.10 0.27 -0.44 -0.04 3.65 3.54 1zi9A1 ALA 176 H -0.02 0.16 0.16 -0.55 8.40 8.15 1zi9A1 ALA 176 HA -0.14 0.07 0.22 -0.75 4.34 3.74 1zi9A1 ALA 176 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1zi9A1 PRO 177 HA -0.06 0.10 0.52 -0.51 4.44 4.49 1zi9A1 PRO 177 HB2 -0.02 0.06 0.00 -0.04 2.28 2.29 1zi9A1 PRO 177 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1zi9A1 PRO 177 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.98 1zi9A1 PRO 177 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 1zi9A1 PRO 177 HD2 -0.01 -0.03 -0.27 -0.04 3.68 3.32 1zi9A1 PRO 177 HD3 -0.02 0.13 0.08 -0.04 3.65 3.80 1zi9A1 SER 178 H -0.02 0.29 -0.28 -0.55 8.46 7.90 1zi9A1 SER 178 HA -0.01 0.07 0.45 -0.75 4.49 4.25 1zi9A1 SER 178 HB2 0.04 0.13 0.02 -0.04 3.95 4.10 1zi9A1 SER 178 HB3 0.04 -0.11 0.00 -0.04 3.93 3.82 1zi9A1 ARG 179 H -0.10 0.57 -0.20 -0.55 8.46 8.18 1zi9A1 ARG 179 HA -0.09 -0.02 0.39 -0.75 4.34 3.86 1zi9A1 ARG 179 HB2 -0.42 0.07 -0.05 -0.04 1.90 1.45 1zi9A1 ARG 179 HB3 -0.35 0.11 0.05 -0.04 1.80 1.56 1zi9A1 ARG 179 HG2 -0.84 0.03 -0.35 -0.04 1.67 0.47 1zi9A1 ARG 179 HG3 -2.51 -0.06 -0.08 -0.04 1.67 -1.03 1zi9A1 ARG 179 HD2 -0.89 0.02 -0.07 -0.04 3.22 2.24 1zi9A1 ARG 179 HD3 -0.54 0.01 -0.05 -0.04 3.22 2.60 1zi9A1 GLN 180 H -0.17 0.54 -0.20 -0.55 8.47 8.10 1zi9A1 GLN 180 HA -0.18 0.03 0.43 -0.75 4.36 3.89 1zi9A1 GLN 180 HB2 -0.12 0.02 0.10 -0.04 2.15 2.11 1zi9A1 GLN 180 HB3 -0.08 0.10 0.13 -0.04 2.02 2.13 1zi9A1 GLN 180 HG2 -0.06 -0.00 -0.18 -0.04 2.40 2.12 1zi9A1 GLN 180 HG3 -0.09 -0.02 0.04 -0.04 2.39 2.28 1zi9A1 GLN 180 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1zi9A1 GLN 180 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 1zi9A1 LEU 181 H -0.06 0.46 -0.18 -0.55 8.37 8.05 1zi9A1 LEU 181 HA -0.02 0.04 0.42 -0.75 4.35 4.04 1zi9A1 LEU 181 HB2 -0.02 0.03 0.21 -0.04 1.64 1.81 1zi9A1 LEU 181 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.61 1zi9A1 LEU 181 HG -0.02 0.11 0.11 -0.04 1.64 1.80 1zi9A1 LEU 181 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1zi9A1 LEU 181 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 1zi9A1 ILE 182 H -0.04 0.59 -0.15 -0.55 8.25 8.10 1zi9A1 ILE 182 HA -0.14 0.03 0.48 -0.75 4.18 3.80 1zi9A1 ILE 182 HB 0.09 0.09 0.09 -0.04 1.89 2.12 1zi9A1 ILE 182 HG12 -0.28 -0.03 -0.25 -0.04 1.49 0.89 1zi9A1 ILE 182 HG13 -0.07 0.06 -0.00 -0.04 1.21 1.15 1zi9A1 ILE 182 HG23 -0.79 -0.00 -0.22 -0.04 0.93 -0.13 1zi9A1 ILE 182 HD13 0.01 -0.07 -0.15 -0.04 0.88 0.63 1zi9A1 THR 183 H -0.00 0.67 -0.14 -0.55 8.28 8.26 1zi9A1 THR 183 HA 0.14 0.02 0.39 -0.75 4.39 4.18 1zi9A1 THR 183 HB -0.08 0.07 0.17 -0.04 4.32 4.44 1zi9A1 THR 183 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1zi9A1 GLU 184 H -0.00 0.58 -0.14 -0.55 8.60 8.49 1zi9A1 GLU 184 HA 0.03 0.07 0.45 -0.75 4.29 4.09 1zi9A1 GLU 184 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1zi9A1 GLU 184 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1zi9A1 GLU 184 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1zi9A1 GLU 184 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1zi9A1 GLY 185 H 0.06 0.53 -0.14 -0.55 8.43 8.33 1zi9A1 GLY 185 HA2 0.08 0.03 0.27 -0.51 4.01 3.88 1zi9A1 GLY 185 HA3 0.13 0.01 0.30 -0.51 4.01 3.94 1zi9A1 PHE 186 H 0.31 0.71 0.01 -0.55 8.34 8.82 1zi9A1 PHE 186 HA 0.01 0.03 0.56 -0.75 4.62 4.47 1zi9A1 PHE 186 HB2 -0.00 0.20 0.08 -0.04 3.15 3.38 1zi9A1 PHE 186 HB3 -0.01 -0.00 -0.11 -0.04 3.06 2.90 1zi9A1 PHE 186 HD2 -0.11 -0.00 -0.12 -0.04 7.28 7.00 1zi9A1 PHE 186 HE2 -0.96 -0.03 -0.13 -0.04 7.38 6.22 1zi9A1 PHE 186 HZ -1.53 -0.09 -0.11 -0.04 7.32 5.55 1zi9A1 GLY 187 H 0.15 0.27 -0.59 -0.55 8.43 7.70 1zi9A1 GLY 187 HA2 0.09 0.01 0.26 -0.51 4.01 3.86 1zi9A1 GLY 187 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1zi9A1 ALA 188 H 0.07 0.34 -0.53 -0.55 8.40 7.74 1zi9A1 ALA 188 HA 0.03 0.05 0.56 -0.75 4.34 4.23 1zi9A1 ALA 188 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1zi9A1 ASN 189 H 0.04 0.59 -0.25 -0.55 8.53 8.36 1zi9A1 ASN 189 HA 0.01 0.19 0.95 -0.75 4.76 5.15 1zi9A1 ASN 189 HB2 -0.02 -0.02 -0.10 -0.04 2.88 2.70 1zi9A1 ASN 189 HB3 -0.02 -0.02 0.21 -0.04 2.79 2.91 1zi9A1 ASN 189 HD21 -0.05 0.49 0.10 -0.04 7.03 7.53 1zi9A1 ASN 189 HD22 -0.05 0.25 0.08 -0.04 7.74 7.98 1zi9A1 PRO 190 HA 0.04 0.17 0.44 -0.51 4.44 4.57 1zi9A1 PRO 190 HB2 0.03 -0.00 0.03 -0.04 2.28 2.30 1zi9A1 PRO 190 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1zi9A1 PRO 190 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1zi9A1 PRO 190 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 1zi9A1 PRO 190 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 1zi9A1 PRO 190 HD3 0.02 0.22 0.03 -0.04 3.65 3.88 1zi9A1 LEU 191 H 0.02 0.08 -0.48 -0.55 8.37 7.45 1zi9A1 LEU 191 HA 0.06 0.05 0.44 -0.75 4.35 4.14 1zi9A1 LEU 191 HB2 0.00 0.07 -0.13 -0.04 1.64 1.55 1zi9A1 LEU 191 HB3 0.04 0.03 -0.32 -0.04 1.64 1.34 1zi9A1 LEU 191 HG 0.00 -0.09 -0.11 -0.04 1.64 1.40 1zi9A1 LEU 191 HD13 -0.06 0.02 -0.26 -0.04 0.93 0.59 1zi9A1 LEU 191 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1zi9A1 LEU 192 H 0.04 0.53 -0.18 -0.55 8.37 8.22 1zi9A1 LEU 192 HA 0.12 0.21 0.92 -0.75 4.35 4.85 1zi9A1 LEU 192 HB2 0.02 0.28 0.19 -0.04 1.64 2.09 1zi9A1 LEU 192 HB3 0.11 -0.15 -0.06 -0.04 1.64 1.50 1zi9A1 LEU 192 HG -0.03 -0.00 -0.07 -0.04 1.64 1.49 1zi9A1 LEU 192 HD13 -0.55 -0.02 0.05 -0.04 0.93 0.37 1zi9A1 LEU 192 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 1zi9A1 GLN 193 H 0.10 0.60 0.43 -0.55 8.47 9.06 1zi9A1 GLN 193 HA -0.01 0.26 0.97 -0.75 4.36 4.82 1zi9A1 GLN 193 HB2 -0.14 -0.06 0.18 -0.04 2.15 2.09 1zi9A1 GLN 193 HB3 -0.22 -0.09 0.04 -0.04 2.02 1.70 1zi9A1 GLN 193 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.36 1zi9A1 GLN 193 HG3 0.05 0.13 -0.27 -0.04 2.39 2.26 1zi9A1 GLN 193 HE21 0.21 -0.03 -0.06 -0.04 6.97 7.06 1zi9A1 GLN 193 HE22 0.21 0.10 -0.09 -0.04 7.69 7.87 1zi9A1 VAL 194 H -0.11 0.32 0.12 -0.55 8.24 8.02 1zi9A1 VAL 194 HA -0.15 0.21 0.83 -0.75 4.13 4.26 1zi9A1 VAL 194 HB -0.03 0.05 -0.06 -0.04 2.12 2.04 1zi9A1 VAL 194 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1zi9A1 VAL 194 HG23 -0.68 -0.04 -0.19 -0.04 0.95 -0.01 1zi9A1 HIS 195 H -0.21 0.67 0.33 -0.55 8.41 8.65 1zi9A1 HIS 195 HA -0.14 0.20 0.93 -0.75 4.63 4.86 1zi9A1 HIS 195 HB2 0.05 -0.05 0.14 -0.04 3.26 3.36 1zi9A1 HIS 195 HB3 -0.39 -0.01 -0.03 -0.04 3.20 2.73 1zi9A1 HIS 195 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.88 1zi9A1 HIS 195 HE1 -0.00 0.07 -0.07 -0.04 7.75 7.70 1zi9A1 TRP 196 H 0.06 0.24 0.18 -0.55 7.97 7.91 1zi9A1 TRP 196 HA 0.08 0.32 1.08 -0.75 4.62 5.35 1zi9A1 TRP 196 HB2 -0.06 0.00 0.06 -0.04 3.23 3.20 1zi9A1 TRP 196 HB3 -0.02 -0.03 -0.08 -0.04 3.23 3.06 1zi9A1 TRP 196 HD1 -0.05 0.05 -0.06 -0.04 7.22 7.12 1zi9A1 TRP 196 HE1 -0.08 0.09 -0.14 -0.04 10.20 10.02 1zi9A1 TRP 196 HE3 0.03 -0.01 -0.34 -0.04 7.59 7.23 1zi9A1 TRP 196 HZ2 -0.18 0.03 -0.11 -0.04 7.44 7.13 1zi9A1 TRP 196 HZ3 0.01 0.05 -0.12 -0.04 7.13 7.03 1zi9A1 TRP 196 HH2 -0.10 -0.05 -0.09 -0.04 7.19 6.91 1zi9A1 TYR 197 H 0.29 0.54 0.33 -0.55 8.29 8.90 1zi9A1 TYR 197 HA -0.03 0.19 0.87 -0.75 4.56 4.84 1zi9A1 TYR 197 HB2 -0.42 -0.03 0.17 -0.04 3.06 2.73 1zi9A1 TYR 197 HB3 -0.38 -0.07 0.06 -0.04 2.98 2.54 1zi9A1 TYR 197 HD2 -0.06 0.07 -0.06 -0.04 7.15 7.05 1zi9A1 TYR 197 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 1zi9A1 GLU 198 H 0.01 0.29 0.11 -0.55 8.60 8.47 1zi9A1 GLU 198 HA 0.08 0.03 0.17 -0.75 4.29 3.81 1zi9A1 GLU 198 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1zi9A1 GLU 198 HB3 0.02 0.06 0.09 -0.04 1.99 2.11 1zi9A1 GLU 198 HG2 0.02 0.03 0.05 -0.04 2.34 2.41 1zi9A1 GLU 198 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1zi9A1 GLU 199 H -0.01 0.03 -0.29 -0.55 8.60 7.79 1zi9A1 GLU 199 HA 0.01 0.30 0.72 -0.75 4.29 4.55 1zi9A1 GLU 199 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.98 1zi9A1 GLU 199 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 1zi9A1 GLU 199 HG2 -0.01 -0.10 -0.04 -0.04 2.34 2.15 1zi9A1 GLU 199 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 1zi9A1 ALA 200 H -0.01 0.36 -0.22 -0.55 8.40 7.98 1zi9A1 ALA 200 HA -0.03 0.26 0.93 -0.75 4.34 4.75 1zi9A1 ALA 200 HB3 -0.37 -0.01 -0.03 -0.04 1.41 0.96 1zi9A1 GLY 201 H 0.08 0.28 0.07 -0.55 8.43 8.31 1zi9A1 GLY 201 HA2 0.15 0.05 0.44 -0.51 4.01 4.15 1zi9A1 GLY 201 HA3 0.13 0.15 0.22 -0.51 4.01 3.99 1zi9A1 HIS 202 H 0.21 0.12 0.15 -0.55 8.41 8.34 1zi9A1 HIS 202 HA -0.24 0.04 0.64 -0.75 4.63 4.32 1zi9A1 HIS 202 HB2 0.18 -0.04 0.19 -0.04 3.26 3.55 1zi9A1 HIS 202 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 1zi9A1 HIS 202 HD2 0.06 0.00 -0.00 -0.04 6.97 6.99 1zi9A1 HIS 202 HE1 0.00 0.29 0.08 -0.04 7.75 8.08 1zi9A1 SER 203 H -2.15 0.13 0.16 -0.55 8.46 6.06 1zi9A1 SER 203 HA -0.85 -0.02 0.28 -0.75 4.49 3.15 1zi9A1 SER 203 HB2 -0.13 0.19 -0.12 -0.04 3.95 3.85 1zi9A1 SER 203 HB3 -0.22 -0.05 0.14 -0.04 3.93 3.76 1zi9A1 PHE 204 H -0.65 0.15 -0.29 -0.55 8.34 6.99 1zi9A1 PHE 204 HA -0.09 0.30 -0.14 -0.75 4.62 3.94 1zi9A1 PHE 204 HB2 -0.10 -0.04 0.10 -0.04 3.15 3.06 1zi9A1 PHE 204 HB3 -0.09 0.12 -0.05 -0.04 3.06 3.00 1zi9A1 PHE 204 HD2 -0.04 0.16 -0.29 -0.04 7.28 7.07 1zi9A1 PHE 204 HE2 -0.09 0.05 -0.41 -0.04 7.38 6.89 1zi9A1 PHE 204 HZ -0.78 0.04 -0.19 -0.04 7.32 6.36 1zi9A1 ALA 205 H -0.18 -0.03 -0.47 -0.55 8.40 7.17 1zi9A1 ALA 205 HA 0.13 0.20 0.72 -0.75 4.34 4.63 1zi9A1 ALA 205 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.22 1zi9A1 ARG 206 H -0.14 0.46 -0.23 -0.55 8.46 7.99 1zi9A1 ARG 206 HA -0.35 0.16 0.79 -0.75 4.34 4.19 1zi9A1 ARG 206 HB2 -1.06 -0.04 0.00 -0.04 1.90 0.77 1zi9A1 ARG 206 HB3 -0.42 0.05 0.15 -0.04 1.80 1.54 1zi9A1 ARG 206 HG2 -0.39 -0.19 -0.12 -0.04 1.67 0.94 1zi9A1 ARG 206 HG3 -0.89 0.07 0.03 -0.04 1.67 0.85 1zi9A1 ARG 206 HD2 -0.50 -0.04 -0.00 -0.04 3.22 2.64 1zi9A1 ARG 206 HD3 -0.82 -0.01 -0.01 -0.04 3.22 2.34 1zi9A1 THR 207 H -0.27 0.23 0.10 -0.55 8.28 7.78 1zi9A1 THR 207 HA -1.56 0.10 0.13 -0.75 4.39 2.30 1zi9A1 THR 207 HB -0.50 0.06 0.00 -0.04 4.32 3.85 1zi9A1 THR 207 HG23 -0.48 0.02 0.01 -0.04 1.22 0.73 1zi9A1 SER 208 H -0.25 -0.05 -0.38 -0.55 8.46 7.24 1zi9A1 SER 208 HA -0.15 0.16 0.36 -0.75 4.49 4.11 1zi9A1 SER 208 HB2 -0.13 0.04 0.05 -0.04 3.95 3.87 1zi9A1 SER 208 HB3 -0.15 -0.03 0.02 -0.04 3.93 3.74 1zi9A1 SER 209 H -0.16 0.46 -0.29 -0.55 8.46 7.92 1zi9A1 SER 209 HA -0.10 0.09 0.40 -0.75 4.49 4.12 1zi9A1 SER 209 HB2 -0.16 -0.09 0.08 -0.04 3.95 3.73 1zi9A1 SER 209 HB3 -0.05 0.25 0.08 -0.04 3.93 4.17 1zi9A1 SER 210 H -0.02 0.14 0.17 -0.55 8.46 8.20 1zi9A1 SER 210 HA 0.01 0.16 0.48 -0.75 4.49 4.39 1zi9A1 SER 210 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 1zi9A1 SER 210 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1zi9A1 GLY 211 H 0.01 -0.06 -0.40 -0.55 8.43 7.43 1zi9A1 GLY 211 HA2 0.04 0.17 0.52 -0.51 4.01 4.23 1zi9A1 GLY 211 HA3 0.03 0.01 0.19 -0.51 4.01 3.73 1zi9A1 TYR 212 H 0.13 0.48 -0.46 -0.55 8.29 7.88 1zi9A1 TYR 212 HA 0.00 0.01 0.27 -0.75 4.56 4.09 1zi9A1 TYR 212 HB2 -0.07 0.16 0.01 -0.04 3.06 3.12 1zi9A1 TYR 212 HB3 -0.03 0.04 0.01 -0.04 2.98 2.96 1zi9A1 TYR 212 HD2 -0.04 -0.00 -0.39 -0.04 7.15 6.68 1zi9A1 TYR 212 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.64 1zi9A1 VAL 213 H -0.34 0.56 0.24 -0.55 8.24 8.15 1zi9A1 VAL 213 HA -0.25 0.21 0.84 -0.75 4.13 4.17 1zi9A1 VAL 213 HB -0.19 -0.13 0.15 -0.04 2.12 1.91 1zi9A1 VAL 213 HG13 -0.13 -0.07 -0.07 -0.04 0.97 0.65 1zi9A1 VAL 213 HG23 -0.06 0.13 -0.12 -0.04 0.95 0.85 1zi9A1 ALA 214 H -0.37 0.26 0.07 -0.55 8.40 7.82 1zi9A1 ALA 214 HA -0.52 0.09 0.14 -0.75 4.34 3.30 1zi9A1 ALA 214 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 1zi9A1 SER 215 H -0.12 0.11 -0.10 -0.55 8.46 7.81 1zi9A1 SER 215 HA -0.03 0.15 0.44 -0.75 4.49 4.29 1zi9A1 SER 215 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 1zi9A1 SER 215 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 1zi9A1 ALA 216 H -0.15 0.10 -0.24 -0.55 8.40 7.57 1zi9A1 ALA 216 HA -0.04 0.09 0.46 -0.75 4.34 4.09 1zi9A1 ALA 216 HB3 -0.58 0.01 -0.01 -0.04 1.41 0.79 1zi9A1 ALA 217 H -0.07 0.71 -0.06 -0.55 8.40 8.43 1zi9A1 ALA 217 HA 0.22 -0.06 0.42 -0.75 4.34 4.17 1zi9A1 ALA 217 HB3 0.05 0.07 0.07 -0.04 1.41 1.56 1zi9A1 ALA 218 H -0.01 0.62 -0.19 -0.55 8.40 8.27 1zi9A1 ALA 218 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1zi9A1 ALA 218 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1zi9A1 LEU 219 H 0.02 0.48 -0.09 -0.55 8.37 8.24 1zi9A1 LEU 219 HA 0.06 0.07 0.47 -0.75 4.35 4.19 1zi9A1 LEU 219 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 1zi9A1 LEU 219 HB3 0.16 -0.01 0.17 -0.04 1.64 1.92 1zi9A1 LEU 219 HG 0.14 -0.00 -0.21 -0.04 1.64 1.53 1zi9A1 LEU 219 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1zi9A1 LEU 219 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1zi9A1 ALA 220 H -0.08 0.69 -0.08 -0.55 8.40 8.38 1zi9A1 ALA 220 HA -0.27 0.04 0.39 -0.75 4.34 3.75 1zi9A1 ALA 220 HB3 -0.74 -0.02 0.02 -0.04 1.41 0.63 1zi9A1 ASN 221 H 0.02 0.70 -0.16 -0.55 8.53 8.55 1zi9A1 ASN 221 HA 0.33 -0.02 0.42 -0.75 4.76 4.74 1zi9A1 ASN 221 HB2 0.10 0.09 0.13 -0.04 2.88 3.16 1zi9A1 ASN 221 HB3 0.39 -0.01 -0.05 -0.04 2.79 3.08 1zi9A1 ASN 221 HD21 -0.44 -0.07 -0.04 -0.04 7.03 6.45 1zi9A1 ASN 221 HD22 -0.24 0.00 -0.09 -0.04 7.74 7.37 1zi9A1 GLU 222 H 0.12 0.62 -0.14 -0.55 8.60 8.65 1zi9A1 GLU 222 HA 0.19 0.06 0.55 -0.75 4.29 4.33 1zi9A1 GLU 222 HB2 0.10 -0.02 0.07 -0.04 2.09 2.21 1zi9A1 GLU 222 HB3 0.11 0.02 0.11 -0.04 1.99 2.19 1zi9A1 GLU 222 HG2 0.07 0.18 0.19 -0.04 2.34 2.74 1zi9A1 GLU 222 HG3 0.07 -0.02 -0.16 -0.04 2.34 2.20 1zi9A1 ARG 223 H 0.09 0.51 -0.20 -0.55 8.46 8.31 1zi9A1 ARG 223 HA 0.11 0.04 0.47 -0.75 4.34 4.20 1zi9A1 ARG 223 HB2 0.15 0.09 0.16 -0.04 1.90 2.25 1zi9A1 ARG 223 HB3 0.15 -0.03 -0.05 -0.04 1.80 1.83 1zi9A1 ARG 223 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1zi9A1 ARG 223 HG3 0.02 0.06 0.05 -0.04 1.67 1.76 1zi9A1 ARG 223 HD2 -0.00 -0.05 -0.16 -0.04 3.22 2.97 1zi9A1 ARG 223 HD3 -0.36 -0.02 -0.06 -0.04 3.22 2.73 1zi9A1 THR 224 H 0.18 0.55 -0.17 -0.55 8.28 8.29 1zi9A1 THR 224 HA 0.17 0.01 0.37 -0.75 4.39 4.19 1zi9A1 THR 224 HB 0.44 0.14 0.17 -0.04 4.32 5.02 1zi9A1 THR 224 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.26 1zi9A1 LEU 225 H 0.21 0.54 -0.16 -0.55 8.37 8.41 1zi9A1 LEU 225 HA 0.01 0.03 0.31 -0.75 4.35 3.94 1zi9A1 LEU 225 HB2 0.13 0.04 0.14 -0.04 1.64 1.90 1zi9A1 LEU 225 HB3 0.07 0.02 0.02 -0.04 1.64 1.71 1zi9A1 LEU 225 HG 0.17 0.07 0.04 -0.04 1.64 1.87 1zi9A1 LEU 225 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 1zi9A1 LEU 225 HD23 -0.50 0.00 -0.08 -0.04 0.89 0.27 1zi9A1 ASP 226 H 0.14 0.57 -0.16 -0.55 8.40 8.40 1zi9A1 ASP 226 HA 0.09 0.04 0.45 -0.75 4.63 4.45 1zi9A1 ASP 226 HB2 0.13 0.06 0.13 -0.04 2.71 2.99 1zi9A1 ASP 226 HB3 0.10 -0.03 -0.00 -0.04 2.70 2.73 1zi9A1 PHE 227 H 0.27 0.44 -0.34 -0.55 8.34 8.16 1zi9A1 PHE 227 HA 0.03 0.04 0.48 -0.75 4.62 4.42 1zi9A1 PHE 227 HB2 0.04 -0.01 0.07 -0.04 3.15 3.21 1zi9A1 PHE 227 HB3 0.02 0.11 0.13 -0.04 3.06 3.27 1zi9A1 PHE 227 HD2 -0.01 -0.00 -0.13 -0.04 7.28 7.10 1zi9A1 PHE 227 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 1zi9A1 PHE 227 HZ -0.03 0.01 -0.61 -0.04 7.32 6.66 1zi9A1 LEU 228 H 0.13 0.39 -0.16 -0.55 8.37 8.19 1zi9A1 LEU 228 HA -0.10 0.11 0.59 -0.75 4.35 4.19 1zi9A1 LEU 228 HB2 -0.10 0.06 0.01 -0.04 1.64 1.56 1zi9A1 LEU 228 HB3 -0.16 -0.06 -0.04 -0.04 1.64 1.34 1zi9A1 LEU 228 HG 0.09 0.14 -0.07 -0.04 1.64 1.76 1zi9A1 LEU 228 HD13 -0.36 -0.04 -0.17 -0.04 0.93 0.32 1zi9A1 LEU 228 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1zi9A1 ALA 229 H 0.08 0.29 -0.36 -0.55 8.40 7.87 1zi9A1 ALA 229 HA 0.12 -0.02 0.23 -0.75 4.34 3.92 1zi9A1 ALA 229 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1zi9A1 PRO 230 HA -0.02 0.06 0.47 -0.51 4.44 4.44 1zi9A1 PRO 230 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 1zi9A1 PRO 230 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 1zi9A1 PRO 230 HG2 -0.07 0.03 0.03 -0.04 2.03 1.97 1zi9A1 PRO 230 HG3 -0.02 -0.04 0.03 -0.04 2.03 1.95 1zi9A1 PRO 230 HD2 -0.10 0.32 -0.41 -0.04 3.68 3.45 1zi9A1 PRO 230 HD3 -0.01 0.22 -0.10 -0.04 3.65 3.72 1zi9A1 LEU 231 H 0.01 0.62 -0.35 -0.55 8.37 8.10 1zi9A1 LEU 231 HA -0.01 0.04 0.46 -0.75 4.35 4.08 1zi9A1 LEU 231 HB2 0.13 0.08 -0.05 -0.04 1.64 1.76 1zi9A1 LEU 231 HB3 0.04 -0.16 -0.01 -0.04 1.64 1.47 1zi9A1 LEU 231 HG -0.05 0.12 -0.00 -0.04 1.64 1.67 1zi9A1 LEU 231 HD13 -0.00 -0.05 -0.16 -0.04 0.93 0.67 1zi9A1 LEU 231 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1zi9A1 GLN 232 H -0.01 0.53 -0.31 -0.55 8.47 8.14 1zi9A1 GLN 232 HA -0.08 0.01 0.51 -0.75 4.36 4.05 1zi9A1 GLN 232 HB2 -0.07 0.12 0.10 -0.04 2.15 2.26 1zi9A1 GLN 232 HB3 -0.12 -0.12 0.07 -0.04 2.02 1.81 1zi9A1 GLN 232 HG2 -0.34 0.02 0.03 -0.04 2.40 2.06 1zi9A1 GLN 232 HG3 -0.12 0.00 0.01 -0.04 2.39 2.24 1zi9A1 GLN 232 HE21 -0.51 0.28 0.13 -0.04 6.97 6.83 1zi9A1 GLN 232 HE22 -1.21 0.00 -0.12 -0.04 7.69 6.32 1zi9A1 SER 233 H -0.06 0.14 0.10 -0.55 8.46 8.09 1zi9A1 SER 233 HA -0.03 0.15 0.29 -0.75 4.49 4.14 1zi9A1 SER 233 HB2 -0.04 0.05 0.11 -0.04 3.95 4.02 1zi9A1 SER 233 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.90