============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 10 0.840 48.837 22.095 2.092 -99.200 -91.000 PHE 30 1.000 39.725 26.256 16.498 -99.200 -91.000 PHE 31 1.000 33.757 33.015 16.055 -99.200 -91.000 TYR 33 0.840 30.687 36.344 18.186 -99.200 -91.000 PHE 34 1.000 38.748 38.326 20.789 -99.200 -91.000 HIS 37 0.900 43.299 41.846 10.319 -99.200 -91.000 HIS 40 0.900 37.915 44.323 8.134 -99.200 -91.000 HIS 48 0.900 34.275 29.783 -1.224 -99.200 -91.000 PHE 52 1.000 31.729 25.694 2.516 -99.200 -91.000 TYR 57 0.840 30.651 19.781 8.875 -99.200 -91.000 HIS 62 0.900 34.781 33.878 20.991 -99.200 -91.000 TRP 65 1.040 43.337 32.568 22.905 -99.200 -91.000 TRP6 65 1.020 43.321 34.150 21.150 -99.200 -91.000 HIS 93 0.900 21.910 42.855 13.945 -99.200 -91.000 PHE 95 1.000 32.854 38.784 13.921 -99.200 -91.000 TRP 114 1.040 23.537 44.031 21.637 -99.200 -91.000 TRP6 114 1.020 23.878 42.111 20.294 -99.200 -91.000 PHE 121 1.000 20.823 38.267 16.591 -99.200 -91.000 TYR 130 0.840 24.713 33.714 28.081 -99.200 -91.000 PHE 149 1.000 42.976 19.500 18.616 -99.200 -91.000 TYR 163 0.840 45.271 18.360 4.442 -99.200 -91.000 PHE 167 1.000 42.535 32.492 5.387 -99.200 -91.000 TRP 170 1.040 40.299 38.594 5.198 -99.200 -91.000 TRP6 170 1.020 41.581 37.339 6.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hz8A1 PRO 23 HA -0.00 -0.03 0.10 -0.51 4.44 3.99 3hz8A1 ALA 24 H -0.00 0.17 0.05 -0.55 8.40 8.07 3hz8A1 ALA 24 HA -0.01 0.11 0.75 -0.75 4.34 4.44 3hz8A1 ALA 24 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 3hz8A1 GLY 25 H -0.01 0.07 0.11 -0.55 8.43 8.06 3hz8A1 GLY 25 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 3hz8A1 GLY 25 HA3 -0.02 0.06 0.47 -0.51 4.01 4.01 3hz8A1 LEU 26 H -0.03 0.11 0.12 -0.55 8.37 8.02 3hz8A1 LEU 26 HA 0.05 -0.01 0.39 -0.75 4.35 4.03 3hz8A1 LEU 26 HB2 -0.07 0.04 0.12 -0.04 1.64 1.68 3hz8A1 LEU 26 HB3 -0.08 -0.01 -0.09 -0.04 1.64 1.42 3hz8A1 LEU 26 HG -0.14 -0.06 -0.02 -0.04 1.64 1.38 3hz8A1 LEU 26 HD13 -0.38 0.01 -0.17 -0.04 0.93 0.35 3hz8A1 LEU 26 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 3hz8A1 VAL 27 H 0.15 0.09 0.12 -0.55 8.24 8.04 3hz8A1 VAL 27 HA 0.05 0.21 0.80 -0.75 4.13 4.44 3hz8A1 VAL 27 HB 0.01 -0.12 0.10 -0.04 2.12 2.07 3hz8A1 VAL 27 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.80 3hz8A1 VAL 27 HG23 0.01 0.06 -0.39 -0.04 0.95 0.59 3hz8A1 GLU 28 H -0.06 0.20 0.04 -0.55 8.60 8.24 3hz8A1 GLU 28 HA -1.02 0.10 0.46 -0.75 4.29 3.08 3hz8A1 GLU 28 HB2 -0.24 0.00 0.07 -0.04 2.09 1.88 3hz8A1 GLU 28 HB3 -0.15 0.03 0.10 -0.04 1.99 1.93 3hz8A1 GLU 28 HG2 -0.24 0.05 -0.08 -0.04 2.34 2.03 3hz8A1 GLU 28 HG3 -0.58 -0.05 -0.01 -0.04 2.34 1.66 3hz8A1 GLY 29 H -0.35 0.71 0.44 -0.55 8.43 8.68 3hz8A1 GLY 29 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.75 3hz8A1 GLY 29 HA3 -0.10 0.12 0.66 -0.51 4.01 4.19 3hz8A1 GLN 30 H -0.12 0.38 -0.17 -0.55 8.47 8.01 3hz8A1 GLN 30 HA -0.03 0.21 0.95 -0.75 4.36 4.74 3hz8A1 GLN 30 HB2 -0.04 0.03 -0.10 -0.04 2.15 2.00 3hz8A1 GLN 30 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 3hz8A1 GLN 30 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 3hz8A1 GLN 30 HG3 -0.02 0.03 0.03 -0.04 2.39 2.38 3hz8A1 GLN 30 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3hz8A1 GLN 30 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 3hz8A1 ASN 31 H 0.00 0.28 0.28 -0.55 8.53 8.55 3hz8A1 ASN 31 HA -0.01 0.40 1.10 -0.75 4.76 5.49 3hz8A1 ASN 31 HB2 -0.01 -0.06 0.19 -0.04 2.88 2.95 3hz8A1 ASN 31 HB3 -0.00 0.04 0.05 -0.04 2.79 2.83 3hz8A1 ASN 31 HD21 0.02 0.47 0.02 -0.04 7.03 7.49 3hz8A1 ASN 31 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.64 3hz8A1 TYR 32 H -0.05 0.23 0.14 -0.55 8.29 8.06 3hz8A1 TYR 32 HA -0.03 0.21 0.50 -0.75 4.56 4.49 3hz8A1 TYR 32 HB2 -0.01 0.12 0.03 -0.04 3.06 3.16 3hz8A1 TYR 32 HB3 -0.07 -0.00 -0.17 -0.04 2.98 2.69 3hz8A1 TYR 32 HD2 0.01 0.03 -0.24 -0.04 7.15 6.90 3hz8A1 TYR 32 HE2 -0.04 0.01 -0.31 -0.04 6.85 6.47 3hz8A1 THR 33 H 0.14 0.61 0.28 -0.55 8.28 8.77 3hz8A1 THR 33 HA -0.20 0.08 0.71 -0.75 4.39 4.22 3hz8A1 THR 33 HB 0.00 0.06 0.10 -0.04 4.32 4.44 3hz8A1 THR 33 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 3hz8A1 VAL 34 H 0.03 0.20 0.15 -0.55 8.24 8.08 3hz8A1 VAL 34 HA 0.20 0.30 1.13 -0.75 4.13 5.00 3hz8A1 VAL 34 HB 0.09 -0.01 0.07 -0.04 2.12 2.23 3hz8A1 VAL 34 HG13 0.04 0.08 -0.05 -0.04 0.97 0.99 3hz8A1 VAL 34 HG23 0.35 -0.03 -0.11 -0.04 0.95 1.12 3hz8A1 LEU 35 H 0.02 0.62 0.26 -0.55 8.37 8.73 3hz8A1 LEU 35 HA 0.05 0.01 0.40 -0.75 4.35 4.05 3hz8A1 LEU 35 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 3hz8A1 LEU 35 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 3hz8A1 LEU 35 HG 0.02 -0.07 -0.18 -0.04 1.64 1.37 3hz8A1 LEU 35 HD13 -0.02 0.05 -0.05 -0.04 0.93 0.86 3hz8A1 LEU 35 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.79 3hz8A1 ALA 36 H 0.06 0.12 0.16 -0.55 8.40 8.19 3hz8A1 ALA 36 HA 0.04 0.10 0.47 -0.75 4.34 4.19 3hz8A1 ALA 36 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 3hz8A1 ASN 37 H 0.11 0.09 -0.20 -0.55 8.53 7.99 3hz8A1 ASN 37 HA 0.09 0.19 0.74 -0.75 4.76 5.03 3hz8A1 ASN 37 HB2 0.08 -0.02 -0.15 -0.04 2.88 2.76 3hz8A1 ASN 37 HB3 0.23 -0.03 0.05 -0.04 2.79 3.00 3hz8A1 ASN 37 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.90 3hz8A1 ASN 37 HD22 -0.10 0.00 -0.07 -0.04 7.74 7.53 3hz8A1 PRO 38 HA -0.04 0.16 0.47 -0.51 4.44 4.51 3hz8A1 PRO 38 HB2 -0.03 0.02 -0.16 -0.04 2.28 2.06 3hz8A1 PRO 38 HB3 -0.06 -0.01 -0.05 -0.04 2.02 1.86 3hz8A1 PRO 38 HG2 0.04 -0.00 -0.01 -0.04 2.03 2.02 3hz8A1 PRO 38 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 3hz8A1 PRO 38 HD2 0.07 0.08 0.16 -0.04 3.68 3.94 3hz8A1 PRO 38 HD3 0.03 0.19 0.02 -0.04 3.65 3.84 3hz8A1 ILE 39 H -0.19 0.51 0.28 -0.55 8.25 8.29 3hz8A1 ILE 39 HA -0.45 0.18 0.73 -0.75 4.18 3.88 3hz8A1 ILE 39 HB -0.24 -0.15 0.08 -0.04 1.89 1.54 3hz8A1 ILE 39 HG12 -2.29 0.07 -0.06 -0.04 1.49 -0.83 3hz8A1 ILE 39 HG13 -0.57 0.07 0.02 -0.04 1.21 0.69 3hz8A1 ILE 39 HG23 -0.20 0.03 -0.14 -0.04 0.93 0.58 3hz8A1 ILE 39 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.65 3hz8A1 PRO 40 HA 0.01 0.01 0.42 -0.51 4.44 4.36 3hz8A1 PRO 40 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 3hz8A1 PRO 40 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 3hz8A1 PRO 40 HG2 0.11 0.00 0.03 -0.04 2.03 2.14 3hz8A1 PRO 40 HG3 0.09 0.07 0.01 -0.04 2.03 2.16 3hz8A1 PRO 40 HD2 0.16 0.01 0.15 -0.04 3.68 3.96 3hz8A1 PRO 40 HD3 0.21 0.35 0.21 -0.04 3.65 4.39 3hz8A1 GLN 41 H 0.01 0.10 0.09 -0.55 8.47 8.12 3hz8A1 GLN 41 HA 0.03 0.03 0.47 -0.75 4.36 4.14 3hz8A1 GLN 41 HB2 0.05 0.03 -0.08 -0.04 2.15 2.10 3hz8A1 GLN 41 HB3 0.13 -0.06 -0.06 -0.04 2.02 1.98 3hz8A1 GLN 41 HG2 -0.03 -0.07 -0.07 -0.04 2.40 2.20 3hz8A1 GLN 41 HG3 -0.01 0.10 -0.06 -0.04 2.39 2.38 3hz8A1 GLN 41 HE21 0.07 0.49 0.03 -0.04 6.97 7.52 3hz8A1 GLN 41 HE22 0.09 0.12 -0.03 -0.04 7.69 7.83 3hz8A1 GLN 42 H 0.15 0.07 0.06 -0.55 8.47 8.21 3hz8A1 GLN 42 HA 0.04 0.14 0.48 -0.75 4.36 4.27 3hz8A1 GLN 42 HB2 0.15 -0.05 0.04 -0.04 2.15 2.25 3hz8A1 GLN 42 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 3hz8A1 GLN 42 HG2 0.05 0.04 -0.02 -0.04 2.40 2.43 3hz8A1 GLN 42 HG3 0.08 -0.02 0.00 -0.04 2.39 2.42 3hz8A1 GLN 42 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 3hz8A1 GLN 42 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 3hz8A1 GLN 43 H 0.19 0.04 -0.16 -0.55 8.47 8.00 3hz8A1 GLN 43 HA -0.03 0.18 0.86 -0.75 4.36 4.61 3hz8A1 GLN 43 HB2 -0.23 -0.07 -0.02 -0.04 2.15 1.79 3hz8A1 GLN 43 HB3 -0.13 0.14 -0.08 -0.04 2.02 1.91 3hz8A1 GLN 43 HG2 -0.19 0.09 -0.16 -0.04 2.40 2.10 3hz8A1 GLN 43 HG3 -0.39 -0.14 -0.27 -0.04 2.39 1.54 3hz8A1 GLN 43 HE21 -0.49 0.04 -0.08 -0.04 6.97 6.40 3hz8A1 GLN 43 HE22 -0.68 -0.07 -0.11 -0.04 7.69 6.79 3hz8A1 ALA 44 H 0.00 0.17 0.04 -0.55 8.40 8.07 3hz8A1 ALA 44 HA 0.03 0.05 0.52 -0.75 4.34 4.18 3hz8A1 ALA 44 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3hz8A1 GLY 45 H 0.02 0.15 0.16 -0.55 8.43 8.21 3hz8A1 GLY 45 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 3hz8A1 GLY 45 HA3 0.01 0.06 0.33 -0.51 4.01 3.91 3hz8A1 LYS 46 H 0.06 0.14 -0.59 -0.55 8.42 7.48 3hz8A1 LYS 46 HA 0.05 0.22 0.88 -0.75 4.32 4.72 3hz8A1 LYS 46 HB2 0.18 -0.00 -0.15 -0.04 1.87 1.85 3hz8A1 LYS 46 HB3 0.27 0.01 -0.04 -0.04 1.79 1.99 3hz8A1 LYS 46 HG2 0.04 0.03 0.01 -0.04 1.46 1.51 3hz8A1 LYS 46 HG3 0.01 0.02 -0.23 -0.04 1.46 1.22 3hz8A1 LYS 46 HD2 -0.07 -0.11 -0.18 -0.04 1.69 1.30 3hz8A1 LYS 46 HD3 0.10 0.04 -0.25 -0.04 1.68 1.53 3hz8A1 LYS 46 HE2 -0.00 0.07 -0.00 -0.04 2.99 3.02 3hz8A1 LYS 46 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.79 3hz8A1 VAL 47 H 0.04 0.85 0.33 -0.55 8.24 8.91 3hz8A1 VAL 47 HA -0.04 0.10 0.95 -0.75 4.13 4.39 3hz8A1 VAL 47 HB -0.11 -0.02 0.17 -0.04 2.12 2.12 3hz8A1 VAL 47 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.74 3hz8A1 VAL 47 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 3hz8A1 GLU 48 H -0.12 0.15 0.15 -0.55 8.60 8.23 3hz8A1 GLU 48 HA -0.95 0.21 0.71 -0.75 4.29 3.50 3hz8A1 GLU 48 HB2 -0.20 0.04 0.04 -0.04 2.09 1.93 3hz8A1 GLU 48 HB3 -0.17 -0.11 0.12 -0.04 1.99 1.79 3hz8A1 GLU 48 HG2 -0.26 -0.02 -0.37 -0.04 2.34 1.66 3hz8A1 GLU 48 HG3 -0.66 0.07 -0.05 -0.04 2.34 1.66 3hz8A1 VAL 49 H -0.39 0.76 0.43 -0.55 8.24 8.49 3hz8A1 VAL 49 HA -0.10 0.11 0.89 -0.75 4.13 4.28 3hz8A1 VAL 49 HB 0.07 0.01 0.19 -0.04 2.12 2.36 3hz8A1 VAL 49 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 3hz8A1 VAL 49 HG23 -0.28 0.02 -0.09 -0.04 0.95 0.55 3hz8A1 LEU 50 H -0.06 0.72 0.28 -0.55 8.37 8.76 3hz8A1 LEU 50 HA -0.12 0.33 0.98 -0.75 4.35 4.78 3hz8A1 LEU 50 HB2 -0.15 -0.02 -0.06 -0.04 1.64 1.37 3hz8A1 LEU 50 HB3 -0.10 0.03 0.15 -0.04 1.64 1.69 3hz8A1 LEU 50 HG -0.36 -0.08 -0.29 -0.04 1.64 0.87 3hz8A1 LEU 50 HD13 -0.54 0.03 -0.25 -0.04 0.93 0.13 3hz8A1 LEU 50 HD23 -0.17 0.01 -0.13 -0.04 0.89 0.56 3hz8A1 GLU 51 H -0.09 0.70 0.39 -0.55 8.60 9.06 3hz8A1 GLU 51 HA 0.05 0.30 1.17 -0.75 4.29 5.06 3hz8A1 GLU 51 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 3hz8A1 GLU 51 HB3 -0.05 -0.05 0.12 -0.04 1.99 1.97 3hz8A1 GLU 51 HG2 0.08 0.14 -0.33 -0.04 2.34 2.19 3hz8A1 GLU 51 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 3hz8A1 PHE 52 H 0.24 0.64 0.32 -0.55 8.34 8.99 3hz8A1 PHE 52 HA 0.02 0.36 0.99 -0.75 4.62 5.24 3hz8A1 PHE 52 HB2 0.05 -0.04 0.20 -0.04 3.15 3.32 3hz8A1 PHE 52 HB3 -0.05 -0.02 0.01 -0.04 3.06 2.97 3hz8A1 PHE 52 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.13 3hz8A1 PHE 52 HE2 0.00 0.00 -0.15 -0.04 7.38 7.19 3hz8A1 PHE 52 HZ -0.01 0.04 -0.14 -0.04 7.32 7.18 3hz8A1 PHE 53 H -0.25 0.54 0.37 -0.55 8.34 8.45 3hz8A1 PHE 53 HA -0.16 0.06 0.77 -0.75 4.62 4.53 3hz8A1 PHE 53 HB2 -0.16 -0.03 0.03 -0.04 3.15 2.96 3hz8A1 PHE 53 HB3 -0.14 0.07 -0.36 -0.04 3.06 2.60 3hz8A1 PHE 53 HD2 -0.30 0.09 -0.33 -0.04 7.28 6.70 3hz8A1 PHE 53 HE2 -1.12 -0.02 -0.32 -0.04 7.38 5.88 3hz8A1 PHE 53 HZ -0.41 0.01 -0.16 -0.04 7.32 6.72 3hz8A1 GLY 54 H -0.32 0.26 0.17 -0.55 8.43 8.00 3hz8A1 GLY 54 HA2 -2.15 0.16 0.54 -0.51 4.01 2.05 3hz8A1 GLY 54 HA3 -1.69 0.06 0.36 -0.51 4.01 2.24 3hz8A1 TYR 55 H -0.07 0.20 0.06 -0.55 8.29 7.93 3hz8A1 TYR 55 HA -0.32 0.15 0.44 -0.75 4.56 4.07 3hz8A1 TYR 55 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.01 3hz8A1 TYR 55 HB3 -0.20 0.07 -0.04 -0.04 2.98 2.77 3hz8A1 TYR 55 HD2 -0.71 0.02 -0.05 -0.04 7.15 6.37 3hz8A1 TYR 55 HE2 -0.22 0.01 -0.10 -0.04 6.85 6.50 3hz8A1 PHE 56 H -0.79 0.00 -0.32 -0.55 8.34 6.67 3hz8A1 PHE 56 HA 0.12 0.17 0.44 -0.75 4.62 4.59 3hz8A1 PHE 56 HB2 0.08 0.09 0.04 -0.04 3.15 3.33 3hz8A1 PHE 56 HB3 0.08 -0.01 0.01 -0.04 3.06 3.10 3hz8A1 PHE 56 HD2 0.11 0.03 -0.31 -0.04 7.28 7.07 3hz8A1 PHE 56 HE2 0.08 0.04 -0.06 -0.04 7.38 7.40 3hz8A1 PHE 56 HZ -0.41 0.05 -0.10 -0.04 7.32 6.82 3hz8A1 CYS 57 H -0.06 0.27 -0.59 -0.55 8.50 7.58 3hz8A1 CYS 57 HA 0.28 0.24 0.46 -0.75 4.58 4.81 3hz8A1 CYS 57 HB2 0.02 0.03 -0.03 -0.04 2.97 2.94 3hz8A1 CYS 57 HB3 -0.14 0.27 0.19 -0.04 2.97 3.25 3hz8A1 PRO 58 HA -0.01 0.11 0.45 -0.51 4.44 4.48 3hz8A1 PRO 58 HB2 -0.06 -0.00 0.09 -0.04 2.28 2.26 3hz8A1 PRO 58 HB3 0.05 0.09 0.09 -0.04 2.02 2.22 3hz8A1 PRO 58 HG2 0.02 0.08 0.12 -0.04 2.03 2.21 3hz8A1 PRO 58 HG3 0.06 0.13 0.10 -0.04 2.03 2.28 3hz8A1 PRO 58 HD2 0.07 0.04 0.25 -0.04 3.68 4.00 3hz8A1 PRO 58 HD3 0.16 0.45 0.41 -0.04 3.65 4.63 3hz8A1 HIS 59 H 0.06 0.19 -0.09 -0.55 8.41 8.03 3hz8A1 HIS 59 HA 0.26 0.00 0.47 -0.75 4.63 4.61 3hz8A1 HIS 59 HB2 0.18 0.00 0.12 -0.04 3.26 3.53 3hz8A1 HIS 59 HB3 0.41 0.00 0.05 -0.04 3.20 3.62 3hz8A1 HIS 59 HD2 0.17 0.06 0.04 -0.04 6.97 7.20 3hz8A1 HIS 59 HE1 0.05 0.03 -0.01 -0.04 7.75 7.78 3hz8A1 CYS 60 H -0.01 0.13 -0.34 -0.55 8.50 7.74 3hz8A1 CYS 60 HA -0.35 0.06 0.49 -0.75 4.58 4.03 3hz8A1 CYS 60 HB2 -0.02 0.27 0.13 -0.04 2.97 3.31 3hz8A1 CYS 60 HB3 0.01 -0.02 0.04 -0.04 2.97 2.96 3hz8A1 ALA 61 H -0.41 0.45 -0.15 -0.55 8.40 7.74 3hz8A1 ALA 61 HA -1.66 0.02 0.45 -0.75 4.34 2.39 3hz8A1 ALA 61 HB3 -0.43 0.04 0.06 -0.04 1.41 1.05 3hz8A1 HIS 62 H -0.20 0.28 -0.27 -0.55 8.41 7.67 3hz8A1 HIS 62 HA -0.14 0.12 0.59 -0.75 4.63 4.44 3hz8A1 HIS 62 HB2 0.10 0.01 0.17 -0.04 3.26 3.50 3hz8A1 HIS 62 HB3 0.17 -0.05 -0.02 -0.04 3.20 3.26 3hz8A1 HIS 62 HD2 0.05 -0.01 0.02 -0.04 6.97 6.99 3hz8A1 HIS 62 HE1 0.07 0.00 -0.03 -0.04 7.75 7.74 3hz8A1 LEU 63 H -0.73 0.53 -0.03 -0.55 8.37 7.60 3hz8A1 LEU 63 HA -1.06 -0.02 0.55 -0.75 4.35 3.07 3hz8A1 LEU 63 HB2 -2.27 0.01 0.11 -0.04 1.64 -0.55 3hz8A1 LEU 63 HB3 -0.84 0.09 0.15 -0.04 1.64 1.00 3hz8A1 LEU 63 HG -0.43 -0.02 -0.24 -0.04 1.64 0.92 3hz8A1 LEU 63 HD13 -0.32 -0.03 0.02 -0.04 0.93 0.56 3hz8A1 LEU 63 HD23 -0.52 0.00 -0.08 -0.04 0.89 0.25 3hz8A1 GLU 64 H -0.48 0.37 -0.44 -0.55 8.60 7.51 3hz8A1 GLU 64 HA -0.23 -0.06 0.20 -0.75 4.29 3.44 3hz8A1 GLU 64 HB2 -0.40 0.06 0.08 -0.04 2.09 1.79 3hz8A1 GLU 64 HB3 -0.32 0.26 0.11 -0.04 1.99 2.00 3hz8A1 GLU 64 HG2 0.10 -0.01 -0.13 -0.04 2.34 2.26 3hz8A1 GLU 64 HG3 -0.06 -0.01 -0.31 -0.04 2.34 1.93 3hz8A1 PRO 65 HA -0.05 0.02 0.40 -0.51 4.44 4.30 3hz8A1 PRO 65 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 3hz8A1 PRO 65 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3hz8A1 PRO 65 HG2 -0.04 0.07 0.04 -0.04 2.03 2.05 3hz8A1 PRO 65 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 3hz8A1 PRO 65 HD2 -0.21 0.14 -0.34 -0.04 3.68 3.22 3hz8A1 PRO 65 HD3 -0.15 0.15 0.11 -0.04 3.65 3.71 3hz8A1 VAL 66 H -0.09 0.34 -0.30 -0.55 8.24 7.64 3hz8A1 VAL 66 HA 0.02 0.06 0.47 -0.75 4.13 3.93 3hz8A1 VAL 66 HB -0.03 0.14 0.15 -0.04 2.12 2.33 3hz8A1 VAL 66 HG13 0.10 -0.04 -0.21 -0.04 0.97 0.78 3hz8A1 VAL 66 HG23 0.10 -0.00 0.02 -0.04 0.95 1.02 3hz8A1 LEU 67 H -0.10 0.63 -0.01 -0.55 8.37 8.34 3hz8A1 LEU 67 HA 0.05 0.04 0.37 -0.75 4.35 4.05 3hz8A1 LEU 67 HB2 -0.06 -0.02 -0.00 -0.04 1.64 1.51 3hz8A1 LEU 67 HB3 -0.11 0.06 -0.00 -0.04 1.64 1.55 3hz8A1 LEU 67 HG -0.03 0.01 -0.26 -0.04 1.64 1.31 3hz8A1 LEU 67 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 3hz8A1 LEU 67 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3hz8A1 SER 68 H -0.08 0.69 -0.03 -0.55 8.46 8.49 3hz8A1 SER 68 HA -0.12 0.03 0.43 -0.75 4.49 4.08 3hz8A1 SER 68 HB2 -0.08 -0.06 0.01 -0.04 3.95 3.78 3hz8A1 SER 68 HB3 -0.08 -0.02 0.05 -0.04 3.93 3.84 3hz8A1 LYS 69 H -0.03 0.44 -0.28 -0.55 8.42 7.99 3hz8A1 LYS 69 HA -0.04 0.03 0.50 -0.75 4.32 4.05 3hz8A1 LYS 69 HB2 -0.01 0.01 0.14 -0.04 1.87 1.98 3hz8A1 LYS 69 HB3 0.02 0.10 0.18 -0.04 1.79 2.05 3hz8A1 LYS 69 HG2 0.03 0.00 -0.27 -0.04 1.46 1.19 3hz8A1 LYS 69 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 3hz8A1 LYS 69 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3hz8A1 LYS 69 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3hz8A1 LYS 69 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 3hz8A1 LYS 69 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3hz8A1 HIS 70 H 0.07 0.51 -0.15 -0.55 8.41 8.30 3hz8A1 HIS 70 HA -0.02 0.02 0.35 -0.75 4.63 4.23 3hz8A1 HIS 70 HB2 0.03 0.09 0.15 -0.04 3.26 3.49 3hz8A1 HIS 70 HB3 0.00 0.05 0.11 -0.04 3.20 3.32 3hz8A1 HIS 70 HD2 0.33 -0.02 -0.09 -0.04 6.97 7.15 3hz8A1 HIS 70 HE1 0.07 -0.00 -0.07 -0.04 7.75 7.71 3hz8A1 ALA 71 H -0.26 0.53 -0.24 -0.55 8.40 7.88 3hz8A1 ALA 71 HA -2.31 -0.03 0.36 -0.75 4.34 1.60 3hz8A1 ALA 71 HB3 -0.55 0.02 0.08 -0.04 1.41 0.92 3hz8A1 LYS 72 H -0.23 0.40 -0.46 -0.55 8.42 7.58 3hz8A1 LYS 72 HA -0.13 0.04 0.52 -0.75 4.32 3.99 3hz8A1 LYS 72 HB2 -0.08 0.11 0.08 -0.04 1.87 1.94 3hz8A1 LYS 72 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.73 3hz8A1 LYS 72 HG2 -0.10 0.22 0.20 -0.04 1.46 1.73 3hz8A1 LYS 72 HG3 -0.06 -0.10 0.08 -0.04 1.46 1.34 3hz8A1 LYS 72 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.61 3hz8A1 LYS 72 HD3 -0.11 -0.00 -0.04 -0.04 1.68 1.48 3hz8A1 LYS 72 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.83 3hz8A1 LYS 72 HE3 -0.08 0.10 -0.02 -0.04 2.99 2.94 3hz8A1 SER 73 H -0.22 0.50 -0.27 -0.55 8.46 7.93 3hz8A1 SER 73 HA -0.04 0.08 0.59 -0.75 4.49 4.36 3hz8A1 SER 73 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.87 3hz8A1 SER 73 HB3 -0.12 -0.04 0.10 -0.04 3.93 3.83 3hz8A1 PHE 74 H -0.04 0.31 -0.38 -0.55 8.34 7.67 3hz8A1 PHE 74 HA -0.08 -0.13 0.34 -0.75 4.62 4.00 3hz8A1 PHE 74 HB2 -0.03 0.19 0.09 -0.04 3.15 3.36 3hz8A1 PHE 74 HB3 -0.02 0.11 -0.05 -0.04 3.06 3.06 3hz8A1 PHE 74 HD2 -0.09 0.02 -0.18 -0.04 7.28 6.98 3hz8A1 PHE 74 HE2 0.01 -0.05 -0.25 -0.04 7.38 7.05 3hz8A1 PHE 74 HZ 0.03 -0.06 -0.10 -0.04 7.32 7.15 3hz8A1 LYS 75 H 0.03 -0.00 0.19 -0.55 8.42 8.08 3hz8A1 LYS 75 HA 0.04 0.15 0.61 -0.75 4.32 4.36 3hz8A1 LYS 75 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 3hz8A1 LYS 75 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 3hz8A1 LYS 75 HG2 -0.00 0.03 0.11 -0.04 1.46 1.56 3hz8A1 LYS 75 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 3hz8A1 LYS 75 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 3hz8A1 LYS 75 HD3 0.02 0.10 0.07 -0.04 1.68 1.83 3hz8A1 LYS 75 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3hz8A1 LYS 75 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3hz8A1 ASP 76 H 0.03 0.13 0.17 -0.55 8.40 8.18 3hz8A1 ASP 76 HA 0.05 0.19 0.40 -0.75 4.63 4.51 3hz8A1 ASP 76 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 3hz8A1 ASP 76 HB3 0.02 0.03 0.07 -0.04 2.70 2.77 3hz8A1 ASP 77 H 0.02 -0.03 -0.36 -0.55 8.40 7.48 3hz8A1 ASP 77 HA 0.04 0.23 0.77 -0.75 4.63 4.91 3hz8A1 ASP 77 HB2 0.02 0.08 0.20 -0.04 2.71 2.97 3hz8A1 ASP 77 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3hz8A1 MET 78 H 0.04 0.50 -0.30 -0.55 8.47 8.17 3hz8A1 MET 78 HA -0.03 0.25 1.06 -0.75 4.52 5.05 3hz8A1 MET 78 HB2 -0.17 0.07 0.06 -0.04 2.15 2.07 3hz8A1 MET 78 HB3 -0.63 -0.01 0.04 -0.04 2.03 1.38 3hz8A1 MET 78 HG2 -0.24 0.04 0.01 -0.04 2.63 2.40 3hz8A1 MET 78 HG3 -0.12 -0.12 -0.19 -0.04 2.56 2.09 3hz8A1 MET 78 HE3 -0.84 0.00 -0.07 -0.04 2.10 1.15 3hz8A1 TYR 79 H -0.19 0.42 0.31 -0.55 8.29 8.29 3hz8A1 TYR 79 HA 0.24 0.18 0.58 -0.75 4.56 4.81 3hz8A1 TYR 79 HB2 0.06 0.01 0.04 -0.04 3.06 3.13 3hz8A1 TYR 79 HB3 0.05 0.17 -0.19 -0.04 2.98 2.97 3hz8A1 TYR 79 HD2 0.01 0.08 -0.35 -0.04 7.15 6.85 3hz8A1 TYR 79 HE2 -0.01 0.02 -0.18 -0.04 6.85 6.64 3hz8A1 LEU 80 H 0.25 0.23 0.16 -0.55 8.37 8.45 3hz8A1 LEU 80 HA 0.08 0.26 1.00 -0.75 4.35 4.94 3hz8A1 LEU 80 HB2 0.15 0.00 0.05 -0.04 1.64 1.81 3hz8A1 LEU 80 HB3 0.03 0.00 0.16 -0.04 1.64 1.80 3hz8A1 LEU 80 HG -0.01 -0.02 -0.33 -0.04 1.64 1.23 3hz8A1 LEU 80 HD13 0.05 0.05 -0.05 -0.04 0.93 0.93 3hz8A1 LEU 80 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.64 3hz8A1 ARG 81 H -0.07 0.77 0.42 -0.55 8.46 9.03 3hz8A1 ARG 81 HA 0.06 0.14 0.84 -0.75 4.34 4.63 3hz8A1 ARG 81 HB2 0.13 -0.00 -0.02 -0.04 1.90 1.96 3hz8A1 ARG 81 HB3 -0.09 -0.02 0.07 -0.04 1.80 1.73 3hz8A1 ARG 81 HG2 -0.09 -0.02 -0.41 -0.04 1.67 1.11 3hz8A1 ARG 81 HG3 0.02 0.04 -0.04 -0.04 1.67 1.66 3hz8A1 ARG 81 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.11 3hz8A1 ARG 81 HD3 -0.09 -0.05 -0.11 -0.04 3.22 2.93 3hz8A1 THR 82 H 0.00 0.24 0.17 -0.55 8.28 8.14 3hz8A1 THR 82 HA -0.05 0.30 1.08 -0.75 4.39 4.96 3hz8A1 THR 82 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 3hz8A1 THR 82 HG23 -0.13 -0.00 -0.26 -0.04 1.22 0.79 3hz8A1 GLU 83 H -0.01 0.67 0.32 -0.55 8.60 9.03 3hz8A1 GLU 83 HA 0.00 0.12 0.79 -0.75 4.29 4.45 3hz8A1 GLU 83 HB2 -0.50 -0.04 0.00 -0.04 2.09 1.52 3hz8A1 GLU 83 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 3hz8A1 GLU 83 HG2 -0.25 -0.10 -0.56 -0.04 2.34 1.38 3hz8A1 GLU 83 HG3 -0.29 0.02 -0.17 -0.04 2.34 1.86 3hz8A1 HIS 84 H -0.06 0.16 0.12 -0.55 8.41 8.08 3hz8A1 HIS 84 HA -1.06 0.20 0.77 -0.75 4.63 3.79 3hz8A1 HIS 84 HB2 -0.57 -0.04 0.08 -0.04 3.26 2.69 3hz8A1 HIS 84 HB3 -0.30 -0.03 0.12 -0.04 3.20 2.94 3hz8A1 HIS 84 HD2 -1.06 0.04 -0.10 -0.04 6.97 5.81 3hz8A1 HIS 84 HE1 -0.02 -0.02 0.06 -0.04 7.75 7.73 3hz8A1 VAL 85 H -0.66 0.44 0.28 -0.55 8.24 7.75 3hz8A1 VAL 85 HA -0.18 0.14 0.42 -0.75 4.13 3.76 3hz8A1 VAL 85 HB -1.24 0.06 -0.08 -0.04 2.12 0.82 3hz8A1 VAL 85 HG13 -0.25 0.01 -0.11 -0.04 0.97 0.58 3hz8A1 VAL 85 HG23 -1.34 -0.01 -0.16 -0.04 0.95 -0.59 3hz8A1 VAL 86 H -0.17 0.30 0.05 -0.55 8.24 7.86 3hz8A1 VAL 86 HA -0.04 0.03 0.69 -0.75 4.13 4.06 3hz8A1 VAL 86 HB 0.02 0.04 0.12 -0.04 2.12 2.26 3hz8A1 VAL 86 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.78 3hz8A1 VAL 86 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.68 3hz8A1 TRP 87 H 0.13 0.07 0.03 -0.55 7.97 7.65 3hz8A1 TRP 87 HA 0.02 0.28 0.75 -0.75 4.62 4.90 3hz8A1 TRP 87 HB2 0.01 -0.07 -0.02 -0.04 3.23 3.10 3hz8A1 TRP 87 HB3 -0.01 0.06 0.05 -0.04 3.23 3.28 3hz8A1 TRP 87 HD1 0.01 0.12 -0.15 -0.04 7.22 7.16 3hz8A1 TRP 87 HE1 -0.01 0.59 0.07 -0.04 10.20 10.80 3hz8A1 TRP 87 HE3 -0.04 -0.03 -0.10 -0.04 7.59 7.39 3hz8A1 TRP 87 HZ2 0.03 -0.04 -0.58 -0.04 7.44 6.81 3hz8A1 TRP 87 HZ3 0.15 -0.02 -0.11 -0.04 7.13 7.11 3hz8A1 TRP 87 HH2 0.12 -0.13 -0.27 -0.04 7.19 6.87 3hz8A1 GLN 88 H 0.14 0.09 0.09 -0.55 8.47 8.25 3hz8A1 GLN 88 HA 0.08 0.23 0.41 -0.75 4.36 4.33 3hz8A1 GLN 88 HB2 0.05 -0.02 0.14 -0.04 2.15 2.28 3hz8A1 GLN 88 HB3 0.08 0.27 0.01 -0.04 2.02 2.33 3hz8A1 GLN 88 HG2 0.10 -0.07 -0.11 -0.04 2.40 2.28 3hz8A1 GLN 88 HG3 0.05 -0.25 -0.14 -0.04 2.39 2.01 3hz8A1 GLN 88 HE21 -0.01 0.10 -0.06 -0.04 6.97 6.96 3hz8A1 GLN 88 HE22 0.01 -0.09 -0.11 -0.04 7.69 7.47 3hz8A1 LYS 89 H 0.04 0.27 0.14 -0.55 8.42 8.32 3hz8A1 LYS 89 HA 0.03 0.10 0.29 -0.75 4.32 3.98 3hz8A1 LYS 89 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 3hz8A1 LYS 89 HB3 0.02 0.07 0.13 -0.04 1.79 1.98 3hz8A1 LYS 89 HG2 0.02 -0.06 0.10 -0.04 1.46 1.49 3hz8A1 LYS 89 HG3 0.02 0.02 -0.17 -0.04 1.46 1.29 3hz8A1 LYS 89 HD2 0.01 0.02 -0.00 -0.04 1.69 1.69 3hz8A1 LYS 89 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 3hz8A1 LYS 89 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3hz8A1 LYS 89 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3hz8A1 GLU 90 H 0.03 0.10 -0.24 -0.55 8.60 7.95 3hz8A1 GLU 90 HA 0.02 0.15 0.44 -0.75 4.29 4.14 3hz8A1 GLU 90 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.06 3hz8A1 GLU 90 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 3hz8A1 GLU 90 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3hz8A1 GLU 90 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3hz8A1 MET 91 H 0.04 0.48 -0.42 -0.55 8.47 8.02 3hz8A1 MET 91 HA 0.04 0.10 0.56 -0.75 4.52 4.46 3hz8A1 MET 91 HB2 0.08 -0.01 0.07 -0.04 2.15 2.24 3hz8A1 MET 91 HB3 0.05 0.02 0.14 -0.04 2.03 2.20 3hz8A1 MET 91 HG2 0.09 0.11 0.14 -0.04 2.63 2.93 3hz8A1 MET 91 HG3 0.23 -0.03 0.09 -0.04 2.56 2.80 3hz8A1 MET 91 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 3hz8A1 LEU 92 H 0.01 0.41 -0.19 -0.55 8.37 8.06 3hz8A1 LEU 92 HA -0.03 0.00 0.42 -0.75 4.35 3.99 3hz8A1 LEU 92 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 3hz8A1 LEU 92 HB3 0.01 0.00 0.09 -0.04 1.64 1.69 3hz8A1 LEU 92 HG -0.02 -0.03 -0.06 -0.04 1.64 1.48 3hz8A1 LEU 92 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3hz8A1 LEU 92 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 3hz8A1 THR 93 H 0.01 0.31 -0.25 -0.55 8.28 7.80 3hz8A1 THR 93 HA 0.09 0.08 0.43 -0.75 4.39 4.24 3hz8A1 THR 93 HB 0.03 0.11 0.18 -0.04 4.32 4.60 3hz8A1 THR 93 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.10 3hz8A1 LEU 94 H -0.06 0.23 -0.23 -0.55 8.37 7.76 3hz8A1 LEU 94 HA -0.06 0.09 0.44 -0.75 4.35 4.07 3hz8A1 LEU 94 HB2 -0.30 0.20 0.15 -0.04 1.64 1.65 3hz8A1 LEU 94 HB3 -0.37 -0.11 0.01 -0.04 1.64 1.13 3hz8A1 LEU 94 HG 0.02 0.04 0.03 -0.04 1.64 1.69 3hz8A1 LEU 94 HD13 0.28 -0.03 -0.01 -0.04 0.93 1.13 3hz8A1 LEU 94 HD23 0.01 0.00 -0.23 -0.04 0.89 0.63 3hz8A1 ALA 95 H -0.25 0.40 -0.09 -0.55 8.40 7.91 3hz8A1 ALA 95 HA -0.28 -0.02 0.60 -0.75 4.34 3.88 3hz8A1 ALA 95 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 3hz8A1 ARG 96 H -0.03 0.55 -0.11 -0.55 8.46 8.32 3hz8A1 ARG 96 HA -0.03 0.08 0.50 -0.75 4.34 4.13 3hz8A1 ARG 96 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 3hz8A1 ARG 96 HB3 0.07 0.10 0.08 -0.04 1.80 2.01 3hz8A1 ARG 96 HG2 -0.42 -0.01 -0.05 -0.04 1.67 1.15 3hz8A1 ARG 96 HG3 -0.19 0.01 -0.20 -0.04 1.67 1.25 3hz8A1 ARG 96 HD2 -0.27 -0.07 -0.04 -0.04 3.22 2.80 3hz8A1 ARG 96 HD3 -1.01 -0.01 -0.02 -0.04 3.22 2.14 3hz8A1 LEU 97 H 0.12 0.52 -0.15 -0.55 8.37 8.32 3hz8A1 LEU 97 HA 0.23 0.04 0.53 -0.75 4.35 4.40 3hz8A1 LEU 97 HB2 0.07 0.07 0.08 -0.04 1.64 1.81 3hz8A1 LEU 97 HB3 0.08 0.12 0.15 -0.04 1.64 1.94 3hz8A1 LEU 97 HG -0.02 -0.03 -0.31 -0.04 1.64 1.23 3hz8A1 LEU 97 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 3hz8A1 LEU 97 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.49 3hz8A1 ALA 98 H 0.12 0.54 -0.14 -0.55 8.40 8.37 3hz8A1 ALA 98 HA 0.34 -0.02 0.38 -0.75 4.34 4.29 3hz8A1 ALA 98 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 3hz8A1 ALA 99 H 0.06 0.63 -0.16 -0.55 8.40 8.38 3hz8A1 ALA 99 HA 0.05 0.02 0.41 -0.75 4.34 4.06 3hz8A1 ALA 99 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3hz8A1 ALA 100 H 0.10 0.61 -0.20 -0.55 8.40 8.36 3hz8A1 ALA 100 HA 0.07 -0.04 0.28 -0.75 4.34 3.89 3hz8A1 ALA 100 HB3 0.17 0.07 0.07 -0.04 1.41 1.68 3hz8A1 VAL 101 H 0.10 0.60 -0.22 -0.55 8.24 8.17 3hz8A1 VAL 101 HA 0.04 -0.05 0.39 -0.75 4.13 3.76 3hz8A1 VAL 101 HB 0.10 0.15 0.09 -0.04 2.12 2.42 3hz8A1 VAL 101 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 3hz8A1 VAL 101 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 3hz8A1 ASP 102 H 0.06 0.59 -0.17 -0.55 8.40 8.34 3hz8A1 ASP 102 HA 0.02 0.01 0.34 -0.75 4.63 4.24 3hz8A1 ASP 102 HB2 0.05 0.16 0.18 -0.04 2.71 3.06 3hz8A1 ASP 102 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 3hz8A1 MET 103 H 0.04 0.43 -0.26 -0.55 8.47 8.13 3hz8A1 MET 103 HA 0.02 0.00 0.38 -0.75 4.52 4.17 3hz8A1 MET 103 HB2 0.04 0.00 0.22 -0.04 2.15 2.37 3hz8A1 MET 103 HB3 0.03 0.00 0.02 -0.04 2.03 2.04 3hz8A1 MET 103 HG2 0.02 0.00 -0.02 -0.04 2.63 2.59 3hz8A1 MET 103 HG3 0.03 0.00 0.02 -0.04 2.56 2.57 3hz8A1 MET 103 HE3 0.02 0.00 0.04 -0.04 2.10 2.11 3hz8A1 ALA 104 H 0.05 0.64 0.13 -0.55 8.40 8.67 3hz8A1 ALA 104 HA 0.03 0.10 0.35 -0.75 4.34 4.07 3hz8A1 ALA 104 HB3 0.06 -0.02 -0.13 -0.04 1.41 1.29 3hz8A1 ALA 105 H 0.04 0.47 -0.33 -0.55 8.40 8.03 3hz8A1 ALA 105 HA 0.04 0.15 0.90 -0.75 4.34 4.67 3hz8A1 ALA 105 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 3hz8A1 ALA 106 H 0.01 0.33 -0.34 -0.55 8.40 7.86 3hz8A1 ALA 106 HA -0.00 0.05 0.38 -0.75 4.34 4.01 3hz8A1 ALA 106 HB3 0.00 0.08 0.14 -0.04 1.41 1.59 3hz8A1 ASP 107 H 0.00 0.10 -0.28 -0.55 8.40 7.68 3hz8A1 ASP 107 HA -0.01 0.16 0.45 -0.75 4.63 4.48 3hz8A1 ASP 107 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 3hz8A1 ASP 107 HB3 0.00 -0.01 0.00 -0.04 2.70 2.65 3hz8A1 SER 108 H -0.00 0.28 -0.38 -0.55 8.46 7.82 3hz8A1 SER 108 HA -0.02 0.15 0.56 -0.75 4.49 4.43 3hz8A1 SER 108 HB2 0.02 -0.02 0.05 -0.04 3.95 3.95 3hz8A1 SER 108 HB3 -0.00 -0.15 0.26 -0.04 3.93 4.00 3hz8A1 LYS 109 H -0.03 0.39 -0.07 -0.55 8.42 8.15 3hz8A1 LYS 109 HA -0.09 0.04 0.44 -0.75 4.32 3.95 3hz8A1 LYS 109 HB2 -0.03 0.22 0.07 -0.04 1.87 2.09 3hz8A1 LYS 109 HB3 -0.05 0.01 0.05 -0.04 1.79 1.76 3hz8A1 LYS 109 HG2 -0.07 -0.10 -0.16 -0.04 1.46 1.09 3hz8A1 LYS 109 HG3 -0.05 -0.04 -0.11 -0.04 1.46 1.23 3hz8A1 LYS 109 HD2 -0.02 0.10 -0.04 -0.04 1.69 1.69 3hz8A1 LYS 109 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 3hz8A1 LYS 109 HE2 -0.10 -0.06 -0.10 -0.04 2.99 2.68 3hz8A1 LYS 109 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.79 3hz8A1 ASP 110 H -0.05 0.19 -0.24 -0.55 8.40 7.75 3hz8A1 ASP 110 HA -0.05 0.08 0.27 -0.75 4.63 4.18 3hz8A1 ASP 110 HB2 -0.03 0.02 0.03 -0.04 2.71 2.69 3hz8A1 ASP 110 HB3 -0.03 0.04 -0.05 -0.04 2.70 2.62 3hz8A1 VAL 111 H -0.04 0.17 -0.19 -0.55 8.24 7.63 3hz8A1 VAL 111 HA 0.01 0.00 0.45 -0.75 4.13 3.83 3hz8A1 VAL 111 HB -0.04 0.00 0.05 -0.04 2.12 2.09 3hz8A1 VAL 111 HG13 -0.10 0.05 -0.19 -0.04 0.97 0.69 3hz8A1 VAL 111 HG23 -0.01 0.01 0.05 -0.04 0.95 0.97 3hz8A1 ALA 112 H -0.22 0.43 -0.22 -0.55 8.40 7.84 3hz8A1 ALA 112 HA -1.18 0.00 0.34 -0.75 4.34 2.75 3hz8A1 ALA 112 HB3 -0.67 0.04 0.06 -0.04 1.41 0.80 3hz8A1 ASN 113 H -0.13 0.76 -0.05 -0.55 8.53 8.57 3hz8A1 ASN 113 HA -0.08 -0.03 0.36 -0.75 4.76 4.26 3hz8A1 ASN 113 HB2 -0.01 0.12 0.08 -0.04 2.88 3.03 3hz8A1 ASN 113 HB3 0.12 -0.04 -0.07 -0.04 2.79 2.76 3hz8A1 ASN 113 HD21 -0.16 -0.00 -0.11 -0.04 7.03 6.72 3hz8A1 ASN 113 HD22 -0.11 0.00 -0.11 -0.04 7.74 7.48 3hz8A1 SER 114 H 0.04 0.55 -0.22 -0.55 8.46 8.28 3hz8A1 SER 114 HA 0.16 0.01 0.45 -0.75 4.49 4.36 3hz8A1 SER 114 HB2 0.07 0.09 0.14 -0.04 3.95 4.21 3hz8A1 SER 114 HB3 0.14 0.08 0.19 -0.04 3.93 4.31 3hz8A1 HIS 115 H 0.24 0.65 -0.12 -0.55 8.41 8.63 3hz8A1 HIS 115 HA 0.19 0.01 0.41 -0.75 4.63 4.48 3hz8A1 HIS 115 HB2 0.19 0.13 0.19 -0.04 3.26 3.72 3hz8A1 HIS 115 HB3 0.56 -0.04 -0.02 -0.04 3.20 3.65 3hz8A1 HIS 115 HD2 0.12 0.00 -0.02 -0.04 6.97 7.02 3hz8A1 HIS 115 HE1 -0.01 -0.05 0.07 -0.04 7.75 7.70 3hz8A1 ILE 116 H 0.04 0.59 -0.12 -0.55 8.25 8.22 3hz8A1 ILE 116 HA -0.24 0.01 0.38 -0.75 4.18 3.57 3hz8A1 ILE 116 HB -0.60 0.06 0.10 -0.04 1.89 1.41 3hz8A1 ILE 116 HG12 -0.20 -0.04 -0.06 -0.04 1.49 1.14 3hz8A1 ILE 116 HG13 0.11 0.07 -0.01 -0.04 1.21 1.34 3hz8A1 ILE 116 HG23 -1.20 -0.02 -0.14 -0.04 0.93 -0.47 3hz8A1 ILE 116 HD13 -0.34 -0.02 -0.19 -0.04 0.88 0.29 3hz8A1 PHE 117 H -0.00 0.78 0.04 -0.55 8.34 8.61 3hz8A1 PHE 117 HA 0.03 0.07 0.57 -0.75 4.62 4.54 3hz8A1 PHE 117 HB2 -0.00 0.17 0.17 -0.04 3.15 3.45 3hz8A1 PHE 117 HB3 -0.03 -0.05 0.00 -0.04 3.06 2.95 3hz8A1 PHE 117 HD2 0.02 0.10 -0.04 -0.04 7.28 7.31 3hz8A1 PHE 117 HE2 -0.11 0.06 -0.05 -0.04 7.38 7.24 3hz8A1 PHE 117 HZ -0.17 -0.07 -0.21 -0.04 7.32 6.84 3hz8A1 ASP 118 H 0.14 0.55 -0.22 -0.55 8.40 8.32 3hz8A1 ASP 118 HA 0.05 -0.01 0.46 -0.75 4.63 4.38 3hz8A1 ASP 118 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 3hz8A1 ASP 118 HB3 0.06 0.09 0.17 -0.04 2.70 2.97 3hz8A1 ALA 119 H 0.03 0.64 -0.02 -0.55 8.40 8.50 3hz8A1 ALA 119 HA -0.02 0.01 0.37 -0.75 4.34 3.94 3hz8A1 ALA 119 HB3 -0.33 0.02 0.09 -0.04 1.41 1.16 3hz8A1 MET 120 H -0.11 0.57 -0.18 -0.55 8.47 8.21 3hz8A1 MET 120 HA -0.08 0.00 0.54 -0.75 4.52 4.23 3hz8A1 MET 120 HB2 0.02 0.17 0.17 -0.04 2.15 2.47 3hz8A1 MET 120 HB3 0.07 0.00 -0.10 -0.04 2.03 1.95 3hz8A1 MET 120 HG2 -0.27 0.00 -0.02 -0.04 2.63 2.30 3hz8A1 MET 120 HG3 -0.11 -0.11 -0.12 -0.04 2.56 2.18 3hz8A1 MET 120 HE3 0.16 -0.01 -0.15 -0.04 2.10 2.06 3hz8A1 VAL 121 H 0.08 0.72 0.12 -0.55 8.24 8.60 3hz8A1 VAL 121 HA 0.08 0.08 0.44 -0.75 4.13 3.97 3hz8A1 VAL 121 HB 0.08 0.17 0.15 -0.04 2.12 2.48 3hz8A1 VAL 121 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 3hz8A1 VAL 121 HG23 0.16 0.02 -0.19 -0.04 0.95 0.91 3hz8A1 ASN 122 H 0.03 0.33 0.14 -0.55 8.53 8.48 3hz8A1 ASN 122 HA 0.02 0.12 0.66 -0.75 4.76 4.81 3hz8A1 ASN 122 HB2 0.02 0.05 0.19 -0.04 2.88 3.09 3hz8A1 ASN 122 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 3hz8A1 ASN 122 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3hz8A1 ASN 122 HD22 0.01 -0.03 0.05 -0.04 7.74 7.74 3hz8A1 GLN 123 H 0.01 0.51 0.07 -0.55 8.47 8.51 3hz8A1 GLN 123 HA 0.01 0.10 0.45 -0.75 4.36 4.17 3hz8A1 GLN 123 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 3hz8A1 GLN 123 HB3 0.02 -0.04 0.09 -0.04 2.02 2.04 3hz8A1 GLN 123 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 3hz8A1 GLN 123 HG3 0.03 -0.00 -0.14 -0.04 2.39 2.23 3hz8A1 GLN 123 HE21 0.15 -0.01 -0.03 -0.04 6.97 7.04 3hz8A1 GLN 123 HE22 0.05 -0.03 -0.17 -0.04 7.69 7.50 3hz8A1 LYS 124 H -0.00 0.13 -0.48 -0.55 8.42 7.51 3hz8A1 LYS 124 HA -0.00 0.19 0.30 -0.75 4.32 4.05 3hz8A1 LYS 124 HB2 0.01 0.13 -0.31 -0.04 1.87 1.66 3hz8A1 LYS 124 HB3 0.00 -0.11 0.24 -0.04 1.79 1.88 3hz8A1 LYS 124 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 3hz8A1 LYS 124 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3hz8A1 LYS 124 HD2 0.02 0.18 -0.19 -0.04 1.69 1.66 3hz8A1 LYS 124 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 3hz8A1 LYS 124 HE2 0.02 -0.08 0.01 -0.04 2.99 2.89 3hz8A1 LYS 124 HE3 0.03 -0.04 0.04 -0.04 2.99 2.97 3hz8A1 ILE 125 H -0.08 0.52 -0.08 -0.55 8.25 8.06 3hz8A1 ILE 125 HA -0.06 0.11 0.54 -0.75 4.18 4.02 3hz8A1 ILE 125 HB -0.29 -0.09 -0.10 -0.04 1.89 1.37 3hz8A1 ILE 125 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 3hz8A1 ILE 125 HG13 -0.05 0.09 -0.09 -0.04 1.21 1.11 3hz8A1 ILE 125 HG23 -0.19 -0.03 -0.21 -0.04 0.93 0.46 3hz8A1 ILE 125 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 3hz8A1 LYS 126 H -0.06 0.20 0.09 -0.55 8.42 8.09 3hz8A1 LYS 126 HA -0.05 0.14 0.58 -0.75 4.32 4.24 3hz8A1 LYS 126 HB2 -0.03 0.02 0.22 -0.04 1.87 2.03 3hz8A1 LYS 126 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.78 3hz8A1 LYS 126 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 3hz8A1 LYS 126 HG3 -0.02 0.16 0.00 -0.04 1.46 1.56 3hz8A1 LYS 126 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 3hz8A1 LYS 126 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 3hz8A1 LYS 126 HE2 -0.00 0.10 0.03 -0.04 2.99 3.08 3hz8A1 LYS 126 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 3hz8A1 LEU 127 H -0.16 0.54 -0.14 -0.55 8.37 8.05 3hz8A1 LEU 127 HA -0.17 0.09 0.27 -0.75 4.35 3.78 3hz8A1 LEU 127 HB2 -0.25 0.00 -0.04 -0.04 1.64 1.31 3hz8A1 LEU 127 HB3 -0.29 0.00 0.01 -0.04 1.64 1.32 3hz8A1 LEU 127 HG -0.53 0.07 -0.20 -0.04 1.64 0.94 3hz8A1 LEU 127 HD13 -0.99 0.01 -0.06 -0.04 0.93 -0.16 3hz8A1 LEU 127 HD23 -0.78 0.00 -0.19 -0.04 0.89 -0.11 3hz8A1 GLN 128 H -0.04 0.09 -0.45 -0.55 8.47 7.53 3hz8A1 GLN 128 HA -0.01 0.05 0.49 -0.75 4.36 4.13 3hz8A1 GLN 128 HB2 0.02 0.13 0.14 -0.04 2.15 2.39 3hz8A1 GLN 128 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 3hz8A1 GLN 128 HG2 0.00 0.06 -0.26 -0.04 2.40 2.15 3hz8A1 GLN 128 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 3hz8A1 GLN 128 HE21 0.01 0.08 -0.04 -0.04 6.97 6.98 3hz8A1 GLN 128 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3hz8A1 ASN 129 H -0.03 0.44 -0.37 -0.55 8.53 8.01 3hz8A1 ASN 129 HA 0.00 0.22 0.82 -0.75 4.76 5.04 3hz8A1 ASN 129 HB2 -0.01 0.04 0.07 -0.04 2.88 2.95 3hz8A1 ASN 129 HB3 -0.02 0.15 0.24 -0.04 2.79 3.12 3hz8A1 ASN 129 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 3hz8A1 ASN 129 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 3hz8A1 PRO 130 HA -0.08 0.07 0.27 -0.51 4.44 4.19 3hz8A1 PRO 130 HB2 0.05 0.03 0.04 -0.04 2.28 2.35 3hz8A1 PRO 130 HB3 0.11 0.08 0.07 -0.04 2.02 2.23 3hz8A1 PRO 130 HG2 0.08 0.07 0.09 -0.04 2.03 2.22 3hz8A1 PRO 130 HG3 0.12 0.05 0.07 -0.04 2.03 2.23 3hz8A1 PRO 130 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 3hz8A1 PRO 130 HD3 0.03 0.38 0.31 -0.04 3.65 4.32 3hz8A1 GLU 131 H 0.00 0.11 -0.27 -0.55 8.60 7.90 3hz8A1 GLU 131 HA 0.00 0.11 0.44 -0.75 4.29 4.09 3hz8A1 GLU 131 HB2 0.00 -0.04 0.04 -0.04 2.09 2.06 3hz8A1 GLU 131 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 3hz8A1 GLU 131 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3hz8A1 GLU 131 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3hz8A1 VAL 132 H -0.01 0.16 -0.13 -0.55 8.24 7.72 3hz8A1 VAL 132 HA 0.02 0.09 0.55 -0.75 4.13 4.04 3hz8A1 VAL 132 HB -0.03 0.24 0.15 -0.04 2.12 2.43 3hz8A1 VAL 132 HG13 -0.03 -0.05 -0.22 -0.04 0.97 0.63 3hz8A1 VAL 132 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.93 3hz8A1 LEU 133 H -0.05 0.57 -0.09 -0.55 8.37 8.25 3hz8A1 LEU 133 HA 0.01 -0.02 0.29 -0.75 4.35 3.88 3hz8A1 LEU 133 HB2 -0.12 0.21 0.03 -0.04 1.64 1.72 3hz8A1 LEU 133 HB3 -0.18 0.01 0.01 -0.04 1.64 1.44 3hz8A1 LEU 133 HG -0.24 -0.00 -0.30 -0.04 1.64 1.06 3hz8A1 LEU 133 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3hz8A1 LEU 133 HD23 -0.28 0.02 -0.07 -0.04 0.89 0.51 3hz8A1 LYS 134 H -0.07 0.58 -0.16 -0.55 8.42 8.22 3hz8A1 LYS 134 HA -0.07 0.01 0.34 -0.75 4.32 3.84 3hz8A1 LYS 134 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 3hz8A1 LYS 134 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.72 3hz8A1 LYS 134 HG2 -0.19 -0.04 0.00 -0.04 1.46 1.19 3hz8A1 LYS 134 HG3 -0.20 0.12 0.09 -0.04 1.46 1.43 3hz8A1 LYS 134 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 3hz8A1 LYS 134 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.69 3hz8A1 LYS 134 HE2 -0.00 0.11 -0.23 -0.04 2.99 2.82 3hz8A1 LYS 134 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 3hz8A1 LYS 135 H 0.03 0.34 -0.23 -0.55 8.42 8.00 3hz8A1 LYS 135 HA 0.01 0.05 0.46 -0.75 4.32 4.08 3hz8A1 LYS 135 HB2 0.02 0.02 0.11 -0.04 1.87 1.99 3hz8A1 LYS 135 HB3 0.06 0.09 0.14 -0.04 1.79 2.03 3hz8A1 LYS 135 HG2 0.04 -0.01 -0.27 -0.04 1.46 1.18 3hz8A1 LYS 135 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 3hz8A1 LYS 135 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 3hz8A1 LYS 135 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 3hz8A1 LYS 135 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3hz8A1 LYS 135 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 3hz8A1 TRP 136 H 0.22 0.52 -0.17 -0.55 7.97 7.99 3hz8A1 TRP 136 HA -0.03 0.02 0.36 -0.75 4.62 4.22 3hz8A1 TRP 136 HB2 -0.03 0.05 0.05 -0.04 3.23 3.26 3hz8A1 TRP 136 HB3 -0.04 0.07 0.10 -0.04 3.23 3.32 3hz8A1 TRP 136 HD1 -0.02 0.02 -0.03 -0.04 7.22 7.16 3hz8A1 TRP 136 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.12 3hz8A1 TRP 136 HE3 0.00 0.10 -0.17 -0.04 7.59 7.47 3hz8A1 TRP 136 HZ2 0.07 0.06 -0.12 -0.04 7.44 7.41 3hz8A1 TRP 136 HZ3 0.15 -0.02 -0.11 -0.04 7.13 7.11 3hz8A1 TRP 136 HH2 0.19 -0.04 -0.22 -0.04 7.19 7.07 3hz8A1 LEU 137 H 0.21 0.70 -0.10 -0.55 8.37 8.63 3hz8A1 LEU 137 HA -0.15 -0.06 0.37 -0.75 4.35 3.76 3hz8A1 LEU 137 HB2 0.03 0.12 0.13 -0.04 1.64 1.89 3hz8A1 LEU 137 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 3hz8A1 LEU 137 HG 0.31 0.08 0.00 -0.04 1.64 1.99 3hz8A1 LEU 137 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.71 3hz8A1 LEU 137 HD23 0.36 -0.03 -0.05 -0.04 0.89 1.12 3hz8A1 GLY 138 H -0.05 0.53 -0.21 -0.55 8.43 8.16 3hz8A1 GLY 138 HA2 -0.10 -0.07 0.28 -0.51 4.01 3.62 3hz8A1 GLY 138 HA3 -0.07 0.06 0.29 -0.51 4.01 3.78 3hz8A1 GLU 139 H -0.22 0.34 -0.52 -0.55 8.60 7.66 3hz8A1 GLU 139 HA -0.17 0.09 0.62 -0.75 4.29 4.08 3hz8A1 GLU 139 HB2 -0.29 0.11 0.09 -0.04 2.09 1.96 3hz8A1 GLU 139 HB3 -0.19 -0.09 0.10 -0.04 1.99 1.76 3hz8A1 GLU 139 HG2 -0.09 -0.05 -0.01 -0.04 2.34 2.15 3hz8A1 GLU 139 HG3 -0.09 0.04 -0.06 -0.04 2.34 2.19 3hz8A1 GLN 140 H -0.48 0.42 -0.12 -0.55 8.47 7.74 3hz8A1 GLN 140 HA -0.45 0.02 0.67 -0.75 4.36 3.84 3hz8A1 GLN 140 HB2 -1.02 -0.02 0.19 -0.04 2.15 1.26 3hz8A1 GLN 140 HB3 -1.21 -0.16 0.06 -0.04 2.02 0.67 3hz8A1 GLN 140 HG2 -1.17 0.28 0.07 -0.04 2.40 1.54 3hz8A1 GLN 140 HG3 -1.21 -0.10 -0.03 -0.04 2.39 1.00 3hz8A1 GLN 140 HE21 -0.91 -0.04 -0.07 -0.04 6.97 5.91 3hz8A1 GLN 140 HE22 -1.76 0.35 -0.01 -0.04 7.69 6.23 3hz8A1 THR 141 H -0.27 -0.04 0.30 -0.55 8.28 7.72 3hz8A1 THR 141 HA -0.28 0.20 0.84 -0.75 4.39 4.39 3hz8A1 THR 141 HB -0.12 -0.02 0.11 -0.04 4.32 4.25 3hz8A1 THR 141 HG23 -0.15 0.02 -0.15 -0.04 1.22 0.89 3hz8A1 ALA 142 H -0.17 -0.05 0.22 -0.55 8.40 7.85 3hz8A1 ALA 142 HA -0.06 0.13 0.58 -0.75 4.34 4.23 3hz8A1 ALA 142 HB3 -0.15 -0.00 0.09 -0.04 1.41 1.31 3hz8A1 PHE 143 H -0.41 0.05 -0.14 -0.55 8.34 7.28 3hz8A1 PHE 143 HA -0.11 0.22 0.23 -0.75 4.62 4.20 3hz8A1 PHE 143 HB2 -0.09 0.02 0.04 -0.04 3.15 3.07 3hz8A1 PHE 143 HB3 -0.17 -0.02 -0.05 -0.04 3.06 2.79 3hz8A1 PHE 143 HD2 -0.29 0.01 -0.31 -0.04 7.28 6.65 3hz8A1 PHE 143 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 3hz8A1 PHE 143 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 3hz8A1 ASP 144 H 0.10 0.17 -0.02 -0.55 8.40 8.11 3hz8A1 ASP 144 HA -0.15 0.19 0.43 -0.75 4.63 4.35 3hz8A1 ASP 144 HB2 -0.00 0.08 0.12 -0.04 2.71 2.86 3hz8A1 ASP 144 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 3hz8A1 GLY 145 H -0.50 0.72 0.24 -0.55 8.43 8.34 3hz8A1 GLY 145 HA2 -0.30 -0.12 0.33 -0.51 4.01 3.41 3hz8A1 GLY 145 HA3 -0.45 0.41 0.46 -0.51 4.01 3.92 3hz8A1 LYS 146 H -0.14 0.19 -0.09 -0.55 8.42 7.83 3hz8A1 LYS 146 HA -0.05 0.09 0.46 -0.75 4.32 4.08 3hz8A1 LYS 146 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 3hz8A1 LYS 146 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 3hz8A1 LYS 146 HG2 -0.07 0.03 0.08 -0.04 1.46 1.45 3hz8A1 LYS 146 HG3 -0.10 0.08 0.10 -0.04 1.46 1.50 3hz8A1 LYS 146 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.60 3hz8A1 LYS 146 HD3 -0.06 0.07 0.04 -0.04 1.68 1.69 3hz8A1 LYS 146 HE2 -0.05 -0.06 0.02 -0.04 2.99 2.86 3hz8A1 LYS 146 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 3hz8A1 LYS 147 H -0.02 0.16 -0.23 -0.55 8.42 7.77 3hz8A1 LYS 147 HA 0.02 0.08 0.52 -0.75 4.32 4.18 3hz8A1 LYS 147 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 3hz8A1 LYS 147 HB3 0.03 0.01 0.05 -0.04 1.79 1.83 3hz8A1 LYS 147 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3hz8A1 LYS 147 HG3 0.01 0.05 0.06 -0.04 1.46 1.53 3hz8A1 LYS 147 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 3hz8A1 LYS 147 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 3hz8A1 LYS 147 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3hz8A1 LYS 147 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3hz8A1 VAL 148 H 0.07 0.50 -0.14 -0.55 8.24 8.12 3hz8A1 VAL 148 HA 0.11 0.02 0.45 -0.75 4.13 3.96 3hz8A1 VAL 148 HB 0.24 0.12 0.03 -0.04 2.12 2.46 3hz8A1 VAL 148 HG13 0.19 -0.03 -0.26 -0.04 0.97 0.83 3hz8A1 VAL 148 HG23 0.22 0.03 -0.15 -0.04 0.95 1.01 3hz8A1 LEU 149 H 0.05 0.69 -0.15 -0.55 8.37 8.42 3hz8A1 LEU 149 HA 0.10 -0.02 0.47 -0.75 4.35 4.14 3hz8A1 LEU 149 HB2 0.01 0.02 0.04 -0.04 1.64 1.66 3hz8A1 LEU 149 HB3 0.01 0.15 0.15 -0.04 1.64 1.91 3hz8A1 LEU 149 HG 0.04 0.00 -0.22 -0.04 1.64 1.43 3hz8A1 LEU 149 HD13 0.02 -0.03 0.05 -0.04 0.93 0.92 3hz8A1 LEU 149 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3hz8A1 ALA 150 H 0.05 0.54 -0.16 -0.55 8.40 8.27 3hz8A1 ALA 150 HA 0.05 0.02 0.43 -0.75 4.34 4.09 3hz8A1 ALA 150 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hz8A1 ALA 151 H 0.07 0.53 -0.16 -0.55 8.40 8.29 3hz8A1 ALA 151 HA 0.04 -0.01 0.51 -0.75 4.34 4.13 3hz8A1 ALA 151 HB3 0.07 0.01 0.18 -0.04 1.41 1.62 3hz8A1 TYR 152 H 0.20 0.64 -0.10 -0.55 8.29 8.47 3hz8A1 TYR 152 HA 0.03 -0.03 0.44 -0.75 4.56 4.24 3hz8A1 TYR 152 HB2 0.05 -0.04 0.08 -0.04 3.06 3.11 3hz8A1 TYR 152 HB3 0.04 0.18 0.16 -0.04 2.98 3.32 3hz8A1 TYR 152 HD2 0.03 0.03 -0.27 -0.04 7.15 6.90 3hz8A1 TYR 152 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3hz8A1 GLU 153 H 0.15 0.43 -0.28 -0.55 8.60 8.35 3hz8A1 GLU 153 HA 0.03 0.04 0.45 -0.75 4.29 4.06 3hz8A1 GLU 153 HB2 0.07 0.08 0.10 -0.04 2.09 2.30 3hz8A1 GLU 153 HB3 0.06 -0.07 0.12 -0.04 1.99 2.06 3hz8A1 GLU 153 HG2 0.30 -0.07 -0.09 -0.04 2.34 2.44 3hz8A1 GLU 153 HG3 0.15 0.12 -0.01 -0.04 2.34 2.55 3hz8A1 SER 154 H 0.00 0.29 -0.53 -0.55 8.46 7.68 3hz8A1 SER 154 HA -0.00 0.15 0.63 -0.75 4.49 4.51 3hz8A1 SER 154 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 3hz8A1 SER 154 HB3 0.01 0.16 0.14 -0.04 3.93 4.20 3hz8A1 PRO 155 HA -0.04 0.10 0.47 -0.51 4.44 4.46 3hz8A1 PRO 155 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 3hz8A1 PRO 155 HB3 -0.02 0.04 0.10 -0.04 2.02 2.11 3hz8A1 PRO 155 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 3hz8A1 PRO 155 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3hz8A1 PRO 155 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 3hz8A1 PRO 155 HD3 -0.01 0.22 0.27 -0.04 3.65 4.10 3hz8A1 GLU 156 H -0.01 0.16 -0.19 -0.55 8.60 8.01 3hz8A1 GLU 156 HA -0.01 0.06 0.41 -0.75 4.29 4.00 3hz8A1 GLU 156 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 3hz8A1 GLU 156 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 3hz8A1 GLU 156 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.13 3hz8A1 GLU 156 HG3 0.00 0.02 0.03 -0.04 2.34 2.34 3hz8A1 SER 157 H -0.03 0.35 -0.20 -0.55 8.46 8.03 3hz8A1 SER 157 HA -0.02 -0.05 0.32 -0.75 4.49 3.99 3hz8A1 SER 157 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.92 3hz8A1 SER 157 HB3 -0.02 0.07 0.01 -0.04 3.93 3.95 3hz8A1 GLN 158 H -0.08 0.36 -0.21 -0.55 8.47 8.00 3hz8A1 GLN 158 HA -0.09 -0.00 0.50 -0.75 4.36 4.02 3hz8A1 GLN 158 HB2 -0.09 0.08 0.11 -0.04 2.15 2.20 3hz8A1 GLN 158 HB3 -0.05 0.15 0.14 -0.04 2.02 2.22 3hz8A1 GLN 158 HG2 -0.03 -0.03 -0.09 -0.04 2.40 2.21 3hz8A1 GLN 158 HG3 -0.05 -0.07 0.08 -0.04 2.39 2.30 3hz8A1 GLN 158 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 3hz8A1 GLN 158 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 3hz8A1 ALA 159 H -0.03 0.46 -0.16 -0.55 8.40 8.13 3hz8A1 ALA 159 HA -0.01 0.02 0.62 -0.75 4.34 4.23 3hz8A1 ALA 159 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3hz8A1 ARG 160 H -0.01 0.70 0.09 -0.55 8.46 8.69 3hz8A1 ARG 160 HA 0.01 0.07 0.63 -0.75 4.34 4.29 3hz8A1 ARG 160 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 3hz8A1 ARG 160 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 3hz8A1 ARG 160 HG2 0.01 -0.00 0.04 -0.04 1.67 1.69 3hz8A1 ARG 160 HG3 0.01 0.05 0.01 -0.04 1.67 1.69 3hz8A1 ARG 160 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 3hz8A1 ARG 160 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 3hz8A1 ALA 161 H -0.02 0.56 -0.24 -0.55 8.40 8.16 3hz8A1 ALA 161 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3hz8A1 ALA 161 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 3hz8A1 ASP 162 H -0.01 0.52 -0.07 -0.55 8.40 8.30 3hz8A1 ASP 162 HA 0.01 0.00 0.53 -0.75 4.63 4.41 3hz8A1 ASP 162 HB2 0.00 0.11 0.17 -0.04 2.71 2.95 3hz8A1 ASP 162 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 3hz8A1 LYS 163 H 0.02 0.46 -0.34 -0.55 8.42 8.01 3hz8A1 LYS 163 HA 0.05 0.04 0.49 -0.75 4.32 4.14 3hz8A1 LYS 163 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 3hz8A1 LYS 163 HB3 0.03 0.17 0.16 -0.04 1.79 2.11 3hz8A1 LYS 163 HG2 0.05 0.02 -0.01 -0.04 1.46 1.47 3hz8A1 LYS 163 HG3 0.07 -0.04 -0.18 -0.04 1.46 1.27 3hz8A1 LYS 163 HD2 0.07 -0.08 0.07 -0.04 1.69 1.71 3hz8A1 LYS 163 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 3hz8A1 LYS 163 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 3hz8A1 LYS 163 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 3hz8A1 MET 164 H 0.03 0.38 -0.17 -0.55 8.47 8.17 3hz8A1 MET 164 HA 0.10 0.01 0.47 -0.75 4.52 4.35 3hz8A1 MET 164 HB2 0.01 0.08 0.19 -0.04 2.15 2.40 3hz8A1 MET 164 HB3 0.03 0.30 0.10 -0.04 2.03 2.42 3hz8A1 MET 164 HG2 0.03 -0.07 0.10 -0.04 2.63 2.64 3hz8A1 MET 164 HG3 0.02 0.34 0.14 -0.04 2.56 3.02 3hz8A1 MET 164 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 3hz8A1 GLN 165 H 0.03 0.42 -0.17 -0.55 8.47 8.21 3hz8A1 GLN 165 HA 0.04 -0.01 0.56 -0.75 4.36 4.20 3hz8A1 GLN 165 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 3hz8A1 GLN 165 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 3hz8A1 GLN 165 HG2 0.04 0.03 -0.18 -0.04 2.40 2.25 3hz8A1 GLN 165 HG3 0.05 0.04 0.05 -0.04 2.39 2.49 3hz8A1 GLN 165 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 3hz8A1 GLN 165 HE22 0.04 0.04 -0.07 -0.04 7.69 7.66 3hz8A1 GLU 166 H 0.05 0.51 -0.10 -0.55 8.60 8.52 3hz8A1 GLU 166 HA 0.04 0.00 0.47 -0.75 4.29 4.05 3hz8A1 GLU 166 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 3hz8A1 GLU 166 HB3 0.07 0.11 0.18 -0.04 1.99 2.31 3hz8A1 GLU 166 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 3hz8A1 GLU 166 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 3hz8A1 LEU 167 H 0.14 0.63 -0.13 -0.55 8.37 8.46 3hz8A1 LEU 167 HA 0.33 0.04 0.43 -0.75 4.35 4.40 3hz8A1 LEU 167 HB2 0.31 0.07 0.10 -0.04 1.64 2.08 3hz8A1 LEU 167 HB3 0.49 -0.05 -0.06 -0.04 1.64 1.97 3hz8A1 LEU 167 HG 0.18 0.16 0.04 -0.04 1.64 1.98 3hz8A1 LEU 167 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 3hz8A1 LEU 167 HD23 0.30 -0.00 -0.04 -0.04 0.89 1.11 3hz8A1 THR 168 H 0.12 0.55 -0.16 -0.55 8.28 8.24 3hz8A1 THR 168 HA -0.04 -0.06 0.37 -0.75 4.39 3.90 3hz8A1 THR 168 HB 0.07 0.21 0.25 -0.04 4.32 4.81 3hz8A1 THR 168 HG23 0.18 0.00 -0.07 -0.04 1.22 1.30 3hz8A1 GLU 169 H 0.06 0.47 -0.20 -0.55 8.60 8.40 3hz8A1 GLU 169 HA 0.05 0.04 0.42 -0.75 4.29 4.05 3hz8A1 GLU 169 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 3hz8A1 GLU 169 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 3hz8A1 GLU 169 HG2 0.06 -0.03 0.00 -0.04 2.34 2.33 3hz8A1 GLU 169 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 3hz8A1 THR 170 H -0.03 0.66 0.07 -0.55 8.28 8.43 3hz8A1 THR 170 HA -0.18 0.01 0.40 -0.75 4.39 3.87 3hz8A1 THR 170 HB -0.35 0.01 0.12 -0.04 4.32 4.06 3hz8A1 THR 170 HG23 -0.71 -0.01 -0.08 -0.04 1.22 0.37 3hz8A1 PHE 171 H 0.04 0.53 -0.22 -0.55 8.34 8.15 3hz8A1 PHE 171 HA 0.01 0.18 0.66 -0.75 4.62 4.71 3hz8A1 PHE 171 HB2 -0.04 0.07 0.02 -0.04 3.15 3.16 3hz8A1 PHE 171 HB3 -0.01 -0.07 0.07 -0.04 3.06 3.01 3hz8A1 PHE 171 HD2 0.06 0.03 -0.00 -0.04 7.28 7.32 3hz8A1 PHE 171 HE2 0.05 0.03 -0.20 -0.04 7.38 7.22 3hz8A1 PHE 171 HZ 0.04 0.04 -0.02 -0.04 7.32 7.34 3hz8A1 GLN 172 H 0.02 0.25 -0.56 -0.55 8.47 7.64 3hz8A1 GLN 172 HA 0.04 0.08 0.30 -0.75 4.36 4.03 3hz8A1 GLN 172 HB2 0.03 0.05 -0.09 -0.04 2.15 2.10 3hz8A1 GLN 172 HB3 0.01 -0.10 0.12 -0.04 2.02 2.01 3hz8A1 GLN 172 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 3hz8A1 GLN 172 HG3 -0.02 0.15 -0.19 -0.04 2.39 2.29 3hz8A1 GLN 172 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 3hz8A1 GLN 172 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 3hz8A1 ILE 173 H 0.01 0.40 -0.08 -0.55 8.25 8.03 3hz8A1 ILE 173 HA -0.01 0.08 0.59 -0.75 4.18 4.08 3hz8A1 ILE 173 HB -0.21 -0.06 0.13 -0.04 1.89 1.71 3hz8A1 ILE 173 HG12 -0.28 0.09 -0.16 -0.04 1.49 1.11 3hz8A1 ILE 173 HG13 -1.74 -0.07 -0.12 -0.04 1.21 -0.77 3hz8A1 ILE 173 HG23 -0.25 -0.03 -0.09 -0.04 0.93 0.52 3hz8A1 ILE 173 HD13 -0.23 0.03 -0.14 -0.04 0.88 0.50 3hz8A1 ASP 174 H 0.09 0.22 0.17 -0.55 8.40 8.34 3hz8A1 ASP 174 HA 0.01 0.00 0.76 -0.75 4.63 4.65 3hz8A1 ASP 174 HB2 -0.22 0.00 0.11 -0.04 2.71 2.56 3hz8A1 ASP 174 HB3 -0.07 0.00 -0.13 -0.04 2.70 2.45 3hz8A1 GLY 175 H 0.26 0.22 -0.06 -0.55 8.43 8.30 3hz8A1 GLY 175 HA2 0.28 0.13 0.64 -0.51 4.01 4.56 3hz8A1 GLY 175 HA3 0.18 0.08 0.21 -0.51 4.01 3.97 3hz8A1 VAL 176 H 0.39 0.26 0.09 -0.55 8.24 8.43 3hz8A1 VAL 176 HA 0.20 0.15 0.54 -0.75 4.13 4.27 3hz8A1 VAL 176 HB 0.05 -0.06 0.02 -0.04 2.12 2.09 3hz8A1 VAL 176 HG13 -0.02 0.01 -0.47 -0.04 0.97 0.46 3hz8A1 VAL 176 HG23 0.27 -0.02 -0.12 -0.04 0.95 1.04 3hz8A1 PRO 177 HA 0.11 0.23 0.51 -0.51 4.44 4.78 3hz8A1 PRO 177 HB2 -0.07 0.06 -0.11 -0.04 2.28 2.12 3hz8A1 PRO 177 HB3 -0.12 -0.03 0.09 -0.04 2.02 1.92 3hz8A1 PRO 177 HG2 -0.10 0.06 0.00 -0.04 2.03 1.95 3hz8A1 PRO 177 HG3 -0.54 0.01 -0.09 -0.04 2.03 1.37 3hz8A1 PRO 177 HD2 0.26 0.16 0.32 -0.04 3.68 4.38 3hz8A1 PRO 177 HD3 0.09 -0.13 0.01 -0.04 3.65 3.59 3hz8A1 THR 178 H 0.22 0.52 0.32 -0.55 8.28 8.80 3hz8A1 THR 178 HA 0.28 0.18 0.76 -0.75 4.39 4.86 3hz8A1 THR 178 HB 0.30 -0.09 0.16 -0.04 4.32 4.65 3hz8A1 THR 178 HG23 0.21 0.00 -0.15 -0.04 1.22 1.24 3hz8A1 VAL 179 H 0.33 0.28 0.17 -0.55 8.24 8.46 3hz8A1 VAL 179 HA 0.16 0.43 1.23 -0.75 4.13 5.20 3hz8A1 VAL 179 HB 0.33 -0.03 0.11 -0.04 2.12 2.48 3hz8A1 VAL 179 HG13 0.13 0.00 -0.20 -0.04 0.97 0.86 3hz8A1 VAL 179 HG23 0.28 -0.01 -0.18 -0.04 0.95 1.00 3hz8A1 ILE 180 H 0.08 0.74 0.35 -0.55 8.25 8.86 3hz8A1 ILE 180 HA 0.08 0.00 0.93 -0.75 4.18 4.44 3hz8A1 ILE 180 HB 0.07 0.00 0.01 -0.04 1.89 1.93 3hz8A1 ILE 180 HG12 0.10 0.00 -0.28 -0.04 1.49 1.27 3hz8A1 ILE 180 HG13 0.16 0.00 -0.62 -0.04 1.21 0.71 3hz8A1 ILE 180 HG23 -0.01 -0.06 -0.45 -0.04 0.93 0.37 3hz8A1 ILE 180 HD13 0.22 0.02 -0.18 -0.04 0.88 0.90 3hz8A1 VAL 181 H 0.07 0.80 0.33 -0.55 8.24 8.89 3hz8A1 VAL 181 HA -0.04 0.30 1.13 -0.75 4.13 4.76 3hz8A1 VAL 181 HB 0.07 0.00 0.12 -0.04 2.12 2.27 3hz8A1 VAL 181 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 3hz8A1 VAL 181 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 3hz8A1 GLY 182 H -0.08 0.75 0.35 -0.55 8.43 8.91 3hz8A1 GLY 182 HA2 -0.05 0.02 0.45 -0.51 4.01 3.91 3hz8A1 GLY 182 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 3hz8A1 GLY 183 H -0.08 0.06 -0.42 -0.55 8.43 7.45 3hz8A1 GLY 183 HA2 -0.10 0.01 0.23 -0.51 4.01 3.64 3hz8A1 GLY 183 HA3 -0.09 0.25 0.42 -0.51 4.01 4.08 3hz8A1 LYS 184 H -0.19 0.25 -0.48 -0.55 8.42 7.44 3hz8A1 LYS 184 HA -0.13 0.19 1.04 -0.75 4.32 4.66 3hz8A1 LYS 184 HB2 -0.31 -0.00 0.05 -0.04 1.87 1.56 3hz8A1 LYS 184 HB3 -0.23 0.06 -0.21 -0.04 1.79 1.36 3hz8A1 LYS 184 HG2 -0.59 0.11 -0.02 -0.04 1.46 0.93 3hz8A1 LYS 184 HG3 -1.91 -0.04 -0.20 -0.04 1.46 -0.74 3hz8A1 LYS 184 HD2 -0.25 0.04 -0.03 -0.04 1.69 1.41 3hz8A1 LYS 184 HD3 -0.44 -0.02 -0.04 -0.04 1.68 1.14 3hz8A1 LYS 184 HE2 -0.36 -0.06 -0.07 -0.04 2.99 2.46 3hz8A1 LYS 184 HE3 -0.21 0.03 -0.05 -0.04 2.99 2.72 3hz8A1 TYR 185 H -0.07 0.35 0.17 -0.55 8.29 8.19 3hz8A1 TYR 185 HA 0.12 0.35 1.09 -0.75 4.56 5.37 3hz8A1 TYR 185 HB2 -0.05 -0.06 0.21 -0.04 3.06 3.12 3hz8A1 TYR 185 HB3 -0.02 0.02 -0.00 -0.04 2.98 2.94 3hz8A1 TYR 185 HD2 0.07 0.04 -0.07 -0.04 7.15 7.15 3hz8A1 TYR 185 HE2 0.03 0.01 -0.09 -0.04 6.85 6.77 3hz8A1 LYS 186 H 0.21 0.63 0.27 -0.55 8.42 8.97 3hz8A1 LYS 186 HA 0.12 0.13 0.81 -0.75 4.32 4.62 3hz8A1 LYS 186 HB2 0.11 -0.01 -0.05 -0.04 1.87 1.88 3hz8A1 LYS 186 HB3 0.11 -0.08 0.04 -0.04 1.79 1.82 3hz8A1 LYS 186 HG2 0.11 0.13 -0.34 -0.04 1.46 1.32 3hz8A1 LYS 186 HG3 0.14 -0.02 -0.01 -0.04 1.46 1.52 3hz8A1 LYS 186 HD2 0.10 0.00 -0.08 -0.04 1.69 1.67 3hz8A1 LYS 186 HD3 0.09 -0.02 -0.12 -0.04 1.68 1.59 3hz8A1 LYS 186 HE2 0.13 0.04 -0.07 -0.04 2.99 3.04 3hz8A1 LYS 186 HE3 0.16 -0.05 -0.02 -0.04 2.99 3.04 3hz8A1 VAL 187 H 0.06 0.56 0.36 -0.55 8.24 8.66 3hz8A1 VAL 187 HA -0.06 0.15 0.66 -0.75 4.13 4.12 3hz8A1 VAL 187 HB -0.30 -0.08 0.15 -0.04 2.12 1.86 3hz8A1 VAL 187 HG13 -0.92 -0.00 -0.16 -0.04 0.97 -0.15 3hz8A1 VAL 187 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.79 3hz8A1 GLU 188 H -0.05 0.61 -0.01 -0.55 8.60 8.60 3hz8A1 GLU 188 HA 0.07 0.10 0.75 -0.75 4.29 4.46 3hz8A1 GLU 188 HB2 -0.00 0.02 -0.13 -0.04 2.09 1.94 3hz8A1 GLU 188 HB3 0.02 0.07 -0.09 -0.04 1.99 1.96 3hz8A1 GLU 188 HG2 0.03 -0.07 -0.46 -0.04 2.34 1.80 3hz8A1 GLU 188 HG3 -0.01 0.02 -0.48 -0.04 2.34 1.83 3hz8A1 PHE 189 H 0.31 0.17 -0.03 -0.55 8.34 8.24 3hz8A1 PHE 189 HA 0.01 0.00 0.38 -0.75 4.62 4.26 3hz8A1 PHE 189 HB2 0.00 0.05 0.01 -0.04 3.15 3.17 3hz8A1 PHE 189 HB3 -0.19 -0.06 -0.26 -0.04 3.06 2.51 3hz8A1 PHE 189 HD2 0.20 0.12 -0.05 -0.04 7.28 7.51 3hz8A1 PHE 189 HE2 0.21 -0.02 -0.05 -0.04 7.38 7.48 3hz8A1 PHE 189 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.32 3hz8A1 ALA 190 H 0.02 0.06 0.20 -0.55 8.40 8.14 3hz8A1 ALA 190 HA -0.06 0.22 0.79 -0.75 4.34 4.53 3hz8A1 ALA 190 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 3hz8A1 ASP 191 H -0.03 0.12 0.19 -0.55 8.40 8.12 3hz8A1 ASP 191 HA -0.61 0.22 0.21 -0.75 4.63 3.69 3hz8A1 ASP 191 HB2 -0.30 -0.05 0.20 -0.04 2.71 2.51 3hz8A1 ASP 191 HB3 -0.22 0.26 0.10 -0.04 2.70 2.80 3hz8A1 TRP 192 H -0.50 0.23 0.12 -0.55 7.97 7.27 3hz8A1 TRP 192 HA 0.03 0.12 0.32 -0.75 4.62 4.34 3hz8A1 TRP 192 HB2 -0.04 0.03 0.09 -0.04 3.23 3.27 3hz8A1 TRP 192 HB3 -0.08 0.04 0.07 -0.04 3.23 3.22 3hz8A1 TRP 192 HD1 -0.07 0.06 -0.04 -0.04 7.22 7.13 3hz8A1 TRP 192 HE1 -0.12 0.02 -0.03 -0.04 10.20 10.02 3hz8A1 TRP 192 HE3 -1.07 -0.02 -0.11 -0.04 7.59 6.35 3hz8A1 TRP 192 HZ2 -0.34 -0.07 0.03 -0.04 7.44 7.02 3hz8A1 TRP 192 HZ3 -1.07 0.05 -0.09 -0.04 7.13 5.98 3hz8A1 TRP 192 HH2 -0.24 0.06 -0.04 -0.04 7.19 6.93 3hz8A1 GLU 193 H 0.12 0.10 -0.05 -0.55 8.60 8.22 3hz8A1 GLU 193 HA 0.09 0.14 0.36 -0.75 4.29 4.13 3hz8A1 GLU 193 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 3hz8A1 GLU 193 HB3 0.04 0.09 -0.00 -0.04 1.99 2.07 3hz8A1 GLU 193 HG2 0.11 -0.08 0.05 -0.04 2.34 2.38 3hz8A1 GLU 193 HG3 0.05 0.07 0.03 -0.04 2.34 2.45 3hz8A1 SER 194 H 0.04 0.07 -0.15 -0.55 8.46 7.87 3hz8A1 SER 194 HA 0.01 0.11 0.45 -0.75 4.49 4.30 3hz8A1 SER 194 HB2 -0.01 0.07 0.08 -0.04 3.95 4.06 3hz8A1 SER 194 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 3hz8A1 GLY 195 H 0.19 0.30 -0.40 -0.55 8.43 7.97 3hz8A1 GLY 195 HA2 -0.12 0.04 0.41 -0.51 4.01 3.83 3hz8A1 GLY 195 HA3 0.17 0.09 0.28 -0.51 4.01 4.04 3hz8A1 MET 196 H 0.05 0.43 -0.29 -0.55 8.47 8.11 3hz8A1 MET 196 HA -0.11 0.02 0.48 -0.75 4.52 4.16 3hz8A1 MET 196 HB2 -0.24 0.14 0.13 -0.04 2.15 2.14 3hz8A1 MET 196 HB3 -1.24 -0.01 0.03 -0.04 2.03 0.77 3hz8A1 MET 196 HG2 0.03 0.15 0.07 -0.04 2.63 2.84 3hz8A1 MET 196 HG3 -0.13 0.02 0.00 -0.04 2.56 2.40 3hz8A1 MET 196 HE3 0.28 -0.01 -0.17 -0.04 2.10 2.15 3hz8A1 ASN 197 H -0.05 0.28 -0.14 -0.55 8.53 8.07 3hz8A1 ASN 197 HA -0.00 0.05 0.52 -0.75 4.76 4.57 3hz8A1 ASN 197 HB2 -0.02 0.19 0.18 -0.04 2.88 3.18 3hz8A1 ASN 197 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 3hz8A1 ASN 197 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 3hz8A1 ASN 197 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.75 3hz8A1 THR 198 H -0.05 0.39 -0.12 -0.55 8.28 7.95 3hz8A1 THR 198 HA -0.07 -0.01 0.44 -0.75 4.39 4.00 3hz8A1 THR 198 HB -0.15 0.12 0.16 -0.04 4.32 4.41 3hz8A1 THR 198 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 3hz8A1 ILE 199 H -0.05 0.56 -0.17 -0.55 8.25 8.04 3hz8A1 ILE 199 HA -0.04 -0.03 0.37 -0.75 4.18 3.73 3hz8A1 ILE 199 HB 0.08 0.19 0.17 -0.04 1.89 2.29 3hz8A1 ILE 199 HG12 0.03 -0.08 -0.03 -0.04 1.49 1.38 3hz8A1 ILE 199 HG13 -0.02 0.15 0.05 -0.04 1.21 1.36 3hz8A1 ILE 199 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3hz8A1 ILE 199 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.92 3hz8A1 ASP 200 H 0.04 0.50 -0.18 -0.55 8.40 8.22 3hz8A1 ASP 200 HA 0.01 0.00 0.39 -0.75 4.63 4.27 3hz8A1 ASP 200 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 3hz8A1 ASP 200 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 3hz8A1 LEU 201 H -0.05 0.55 -0.11 -0.55 8.37 8.22 3hz8A1 LEU 201 HA -0.07 0.03 0.51 -0.75 4.35 4.07 3hz8A1 LEU 201 HB2 -0.11 0.09 0.13 -0.04 1.64 1.71 3hz8A1 LEU 201 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 3hz8A1 LEU 201 HG -0.04 0.16 0.04 -0.04 1.64 1.76 3hz8A1 LEU 201 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.73 3hz8A1 LEU 201 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 3hz8A1 LEU 202 H -0.13 0.72 -0.06 -0.55 8.37 8.35 3hz8A1 LEU 202 HA -0.31 0.00 0.48 -0.75 4.35 3.77 3hz8A1 LEU 202 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 3hz8A1 LEU 202 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.44 3hz8A1 LEU 202 HG -0.26 0.10 0.00 -0.04 1.64 1.44 3hz8A1 LEU 202 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3hz8A1 LEU 202 HD23 -0.84 -0.02 -0.06 -0.04 0.89 -0.06 3hz8A1 ALA 203 H -0.09 0.67 -0.15 -0.55 8.40 8.28 3hz8A1 ALA 203 HA -0.07 -0.04 0.40 -0.75 4.34 3.87 3hz8A1 ALA 203 HB3 -0.13 0.03 0.08 -0.04 1.41 1.35 3hz8A1 ASP 204 H -0.07 0.49 -0.17 -0.55 8.40 8.10 3hz8A1 ASP 204 HA -0.04 0.01 0.54 -0.75 4.63 4.39 3hz8A1 ASP 204 HB2 -0.04 0.01 0.13 -0.04 2.71 2.76 3hz8A1 ASP 204 HB3 -0.06 0.13 0.19 -0.04 2.70 2.91 3hz8A1 LYS 205 H -0.11 0.50 -0.13 -0.55 8.42 8.13 3hz8A1 LYS 205 HA -0.07 0.02 0.39 -0.75 4.32 3.90 3hz8A1 LYS 205 HB2 -0.22 0.03 0.12 -0.04 1.87 1.76 3hz8A1 LYS 205 HB3 -0.26 0.10 0.19 -0.04 1.79 1.78 3hz8A1 LYS 205 HG2 -0.11 0.00 -0.17 -0.04 1.46 1.14 3hz8A1 LYS 205 HG3 -0.13 -0.01 0.02 -0.04 1.46 1.30 3hz8A1 LYS 205 HD2 -0.44 -0.02 -0.03 -0.04 1.69 1.15 3hz8A1 LYS 205 HD3 -0.96 -0.02 -0.04 -0.04 1.68 0.63 3hz8A1 LYS 205 HE2 -0.38 -0.04 -0.07 -0.04 2.99 2.46 3hz8A1 LYS 205 HE3 -0.16 0.02 -0.06 -0.04 2.99 2.75 3hz8A1 VAL 206 H -0.02 0.65 -0.08 -0.55 8.24 8.24 3hz8A1 VAL 206 HA 0.09 0.02 0.47 -0.75 4.13 3.96 3hz8A1 VAL 206 HB 0.00 0.10 0.16 -0.04 2.12 2.34 3hz8A1 VAL 206 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3hz8A1 VAL 206 HG23 0.16 0.01 -0.02 -0.04 0.95 1.05 3hz8A1 ARG 207 H -0.02 0.65 -0.08 -0.55 8.46 8.46 3hz8A1 ARG 207 HA -0.01 0.01 0.32 -0.75 4.34 3.91 3hz8A1 ARG 207 HB2 -0.03 0.14 0.18 -0.04 1.90 2.15 3hz8A1 ARG 207 HB3 -0.02 0.07 0.18 -0.04 1.80 1.98 3hz8A1 ARG 207 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.52 3hz8A1 ARG 207 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3hz8A1 ARG 207 HD2 -0.02 0.01 0.00 -0.04 3.22 3.16 3hz8A1 ARG 207 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3hz8A1 GLU 208 H -0.01 0.53 -0.26 -0.55 8.60 8.32 3hz8A1 GLU 208 HA -0.00 0.04 0.55 -0.75 4.29 4.12 3hz8A1 GLU 208 HB2 -0.01 0.11 0.09 -0.04 2.09 2.23 3hz8A1 GLU 208 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3hz8A1 GLU 208 HG2 -0.02 0.14 0.06 -0.04 2.34 2.48 3hz8A1 GLU 208 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.26 3hz8A1 GLU 209 H 0.01 0.50 -0.06 -0.55 8.60 8.51 3hz8A1 GLU 209 HA 0.02 0.04 0.62 -0.75 4.29 4.21 3hz8A1 GLU 209 HB2 0.05 0.08 0.27 -0.04 2.09 2.44 3hz8A1 GLU 209 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 3hz8A1 GLU 209 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 3hz8A1 GLU 209 HG3 0.04 0.23 0.09 -0.04 2.34 2.65 3hz8A1 GLN 210 H 0.01 0.73 -0.02 -0.55 8.47 8.65 3hz8A1 GLN 210 HA 0.01 0.03 0.36 -0.75 4.36 4.01 3hz8A1 GLN 210 HB2 0.01 0.12 0.07 -0.04 2.15 2.31 3hz8A1 GLN 210 HB3 0.01 -0.06 0.03 -0.04 2.02 1.95 3hz8A1 GLN 210 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 3hz8A1 GLN 210 HG3 0.01 0.08 0.07 -0.04 2.39 2.51 3hz8A1 GLN 210 HE21 -0.00 -0.01 0.07 -0.04 6.97 6.99 3hz8A1 GLN 210 HE22 -0.01 0.02 0.04 -0.04 7.69 7.71 3hz8A1 LYS 211 H 0.00 0.31 -0.26 -0.55 8.42 7.92 3hz8A1 LYS 211 HA 0.00 0.06 0.65 -0.75 4.32 4.27 3hz8A1 LYS 211 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 3hz8A1 LYS 211 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 3hz8A1 LYS 211 HG2 0.00 -0.05 0.05 -0.04 1.46 1.41 3hz8A1 LYS 211 HG3 0.00 0.07 0.06 -0.04 1.46 1.54 3hz8A1 LYS 211 HD2 -0.00 0.03 -0.09 -0.04 1.69 1.59 3hz8A1 LYS 211 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3hz8A1 LYS 211 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.93 3hz8A1 LYS 211 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97 3hz8A1 ALA 212 H 0.01 0.45 -0.15 -0.55 8.40 8.16 3hz8A1 ALA 212 HA 0.00 0.02 0.47 -0.75 4.34 4.08 3hz8A1 ALA 212 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3hz8A1 ALA 213 H 0.01 0.22 -0.46 -0.55 8.40 7.62 3hz8A1 ALA 213 HA 0.01 0.10 0.66 -0.75 4.34 4.36 3hz8A1 ALA 213 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 3hz8A1 GLN 214 H 0.01 0.21 -0.45 -0.55 8.47 7.68 3hz8A1 GLN 214 HA 0.01 0.10 0.41 -0.75 4.36 4.11