============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 24 1.000 6.221 -0.953 5.711 -99.200 -91.000 TYR 58 0.840 4.401 3.437 -9.296 -99.200 -91.000 PHE 59 1.000 3.494 5.111 -1.874 -99.200 -91.000 PHE 75 1.000 0.879 -11.443 -2.235 -99.200 -91.000 PHE 83 1.000 -3.353 15.324 -8.906 -99.200 -91.000 TYR 85 0.840 -4.741 9.960 1.190 -99.200 -91.000 PHE 114 1.000 -9.143 -1.970 6.502 -99.200 -91.000 HIS 118 0.900 -13.375 -0.648 9.878 -99.200 -91.000 HIS 120 0.900 -15.078 8.173 3.508 -99.200 -91.000 TRP 131 1.040 -8.833 -5.648 4.927 -99.200 -91.000 TRP6 131 1.020 -8.843 -6.522 2.735 -99.200 -91.000 HIS 135 0.900 -9.863 -9.637 3.738 -99.200 -91.000 TYR 139 0.840 -9.392 -12.183 -1.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daxA16 GLY 1 HA2 -0.00 -0.09 0.17 -0.51 4.01 3.58 2daxA16 GLY 1 HA3 -0.00 0.00 0.10 -0.51 4.01 3.60 2daxA16 SER 2 H -0.00 0.08 0.06 -0.55 8.46 8.05 2daxA16 SER 2 HA -0.00 0.06 0.34 -0.75 4.49 4.14 2daxA16 SER 2 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2daxA16 SER 2 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 2daxA16 SER 3 H -0.00 0.01 -0.24 -0.55 8.46 7.69 2daxA16 SER 3 HA -0.00 0.06 0.66 -0.75 4.49 4.46 2daxA16 SER 3 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2daxA16 SER 3 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 2daxA16 GLY 4 H -0.00 0.13 0.07 -0.55 8.43 8.08 2daxA16 GLY 4 HA2 -0.00 0.22 0.70 -0.51 4.01 4.42 2daxA16 GLY 4 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.85 2daxA16 SER 5 H -0.00 0.22 0.09 -0.55 8.46 8.23 2daxA16 SER 5 HA -0.00 0.11 0.93 -0.75 4.49 4.77 2daxA16 SER 5 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 2daxA16 SER 5 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.82 2daxA16 SER 6 H -0.00 0.08 0.05 -0.55 8.46 8.04 2daxA16 SER 6 HA -0.00 0.27 0.93 -0.75 4.49 4.93 2daxA16 SER 6 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2daxA16 SER 6 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2daxA16 GLY 7 H -0.00 0.05 0.03 -0.55 8.43 7.96 2daxA16 GLY 7 HA2 0.00 0.02 0.40 -0.51 4.01 3.91 2daxA16 GLY 7 HA3 0.00 0.15 0.40 -0.51 4.01 4.05 2daxA16 GLU 8 H -0.00 0.19 0.16 -0.55 8.60 8.41 2daxA16 GLU 8 HA -0.00 0.21 0.84 -0.75 4.29 4.59 2daxA16 GLU 8 HB2 -0.01 0.04 0.07 -0.04 2.09 2.16 2daxA16 GLU 8 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 2daxA16 GLU 8 HG2 -0.01 -0.14 0.16 -0.04 2.34 2.31 2daxA16 GLU 8 HG3 -0.02 0.05 -0.09 -0.04 2.34 2.25 2daxA16 GLN 9 H -0.00 0.07 0.11 -0.55 8.47 8.10 2daxA16 GLN 9 HA -0.02 0.09 0.41 -0.75 4.36 4.09 2daxA16 GLN 9 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 2daxA16 GLN 9 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 2daxA16 GLN 9 HG2 0.00 0.13 0.15 -0.04 2.40 2.63 2daxA16 GLN 9 HG3 -0.02 -0.06 0.09 -0.04 2.39 2.36 2daxA16 GLN 9 HE21 -0.00 -0.11 0.02 -0.04 6.97 6.84 2daxA16 GLN 9 HE22 0.03 -0.02 0.05 -0.04 7.69 7.70 2daxA16 ALA 10 H 0.01 0.05 -0.32 -0.55 8.40 7.60 2daxA16 ALA 10 HA 0.04 0.13 0.33 -0.75 4.34 4.09 2daxA16 ALA 10 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 2daxA16 GLU 11 H 0.01 0.13 -0.36 -0.55 8.60 7.83 2daxA16 GLU 11 HA 0.01 0.02 0.39 -0.75 4.29 3.96 2daxA16 GLU 11 HB2 0.00 0.10 0.16 -0.04 2.09 2.32 2daxA16 GLU 11 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 2daxA16 GLU 11 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2daxA16 GLU 11 HG3 0.01 0.10 0.14 -0.04 2.34 2.54 2daxA16 ALA 12 H -0.00 0.70 -0.09 -0.55 8.40 8.47 2daxA16 ALA 12 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 2daxA16 ALA 12 HB3 -0.04 0.04 0.09 -0.04 1.41 1.45 2daxA16 GLN 13 H 0.04 0.42 -0.25 -0.55 8.47 8.13 2daxA16 GLN 13 HA 0.16 -0.06 0.30 -0.75 4.36 4.01 2daxA16 GLN 13 HB2 0.09 0.09 0.07 -0.04 2.15 2.35 2daxA16 GLN 13 HB3 0.14 -0.07 -0.03 -0.04 2.02 2.02 2daxA16 GLN 13 HG2 0.31 -0.14 -0.18 -0.04 2.40 2.35 2daxA16 GLN 13 HG3 0.10 0.21 -0.07 -0.04 2.39 2.60 2daxA16 GLN 13 HE21 0.14 0.44 -0.24 -0.04 6.97 7.28 2daxA16 GLN 13 HE22 0.18 0.03 -0.16 -0.04 7.69 7.70 2daxA16 LEU 14 H 0.04 0.35 -0.15 -0.55 8.37 8.06 2daxA16 LEU 14 HA 0.00 -0.07 0.36 -0.75 4.35 3.89 2daxA16 LEU 14 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2daxA16 LEU 14 HB3 0.01 0.14 0.23 -0.04 1.64 1.98 2daxA16 LEU 14 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 2daxA16 LEU 14 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2daxA16 LEU 14 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2daxA16 ALA 15 H 0.01 0.75 -0.04 -0.55 8.40 8.58 2daxA16 ALA 15 HA 0.01 -0.03 0.31 -0.75 4.34 3.87 2daxA16 ALA 15 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2daxA16 GLU 16 H 0.03 0.47 -0.22 -0.55 8.60 8.34 2daxA16 GLU 16 HA 0.04 -0.03 0.41 -0.75 4.29 3.95 2daxA16 GLU 16 HB2 0.09 0.05 0.13 -0.04 2.09 2.32 2daxA16 GLU 16 HB3 0.08 0.12 0.19 -0.04 1.99 2.34 2daxA16 GLU 16 HG2 0.16 -0.06 -0.05 -0.04 2.34 2.35 2daxA16 GLU 16 HG3 0.09 -0.02 -0.13 -0.04 2.34 2.24 2daxA16 LEU 17 H -0.01 0.50 0.06 -0.55 8.37 8.37 2daxA16 LEU 17 HA -0.17 -0.07 0.35 -0.75 4.35 3.71 2daxA16 LEU 17 HB2 -0.07 0.12 0.19 -0.04 1.64 1.85 2daxA16 LEU 17 HB3 -0.17 -0.05 -0.01 -0.04 1.64 1.37 2daxA16 LEU 17 HG -0.09 0.10 0.06 -0.04 1.64 1.67 2daxA16 LEU 17 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2daxA16 LEU 17 HD23 -0.60 -0.02 -0.03 -0.04 0.89 0.20 2daxA16 ASP 18 H -0.02 0.68 -0.12 -0.55 8.40 8.39 2daxA16 ASP 18 HA -0.02 -0.04 0.33 -0.75 4.63 4.15 2daxA16 ASP 18 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.61 2daxA16 ASP 18 HB3 -0.00 0.16 0.07 -0.04 2.70 2.88 2daxA16 LEU 19 H 0.01 0.61 -0.19 -0.55 8.37 8.25 2daxA16 LEU 19 HA 0.01 0.01 0.47 -0.75 4.35 4.08 2daxA16 LEU 19 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2daxA16 LEU 19 HB3 0.03 0.16 0.30 -0.04 1.64 2.09 2daxA16 LEU 19 HG 0.03 -0.02 -0.35 -0.04 1.64 1.26 2daxA16 LEU 19 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2daxA16 LEU 19 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2daxA16 LEU 20 H 0.05 0.75 0.13 -0.55 8.37 8.76 2daxA16 LEU 20 HA 0.19 -0.07 0.33 -0.75 4.35 4.04 2daxA16 LEU 20 HB2 0.02 0.18 0.15 -0.04 1.64 1.95 2daxA16 LEU 20 HB3 0.15 -0.01 -0.07 -0.04 1.64 1.68 2daxA16 LEU 20 HG 0.13 -0.01 0.00 -0.04 1.64 1.72 2daxA16 LEU 20 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 2daxA16 LEU 20 HD23 0.35 -0.01 -0.05 -0.04 0.89 1.14 2daxA16 ALA 21 H 0.03 0.50 -0.28 -0.55 8.40 8.10 2daxA16 ALA 21 HA 0.09 -0.02 0.31 -0.75 4.34 3.97 2daxA16 ALA 21 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2daxA16 SER 22 H 0.03 0.39 -0.15 -0.55 8.46 8.18 2daxA16 SER 22 HA 0.02 0.01 0.42 -0.75 4.49 4.19 2daxA16 SER 22 HB2 -0.00 -0.08 0.08 -0.04 3.95 3.91 2daxA16 SER 22 HB3 0.01 0.05 0.18 -0.04 3.93 4.12 2daxA16 MET 23 H 0.01 0.63 -0.10 -0.55 8.47 8.46 2daxA16 MET 23 HA -0.14 -0.04 0.37 -0.75 4.52 3.96 2daxA16 MET 23 HB2 -0.11 0.11 0.12 -0.04 2.15 2.22 2daxA16 MET 23 HB3 -0.44 -0.09 0.00 -0.04 2.03 1.46 2daxA16 MET 23 HG2 -0.03 0.15 -0.18 -0.04 2.63 2.53 2daxA16 MET 23 HG3 -0.01 -0.14 -0.14 -0.04 2.56 2.23 2daxA16 MET 23 HE3 -0.14 -0.01 -0.01 -0.04 2.10 1.90 2daxA16 PHE 24 H 0.15 0.61 -0.29 -0.55 8.34 8.26 2daxA16 PHE 24 HA 0.02 0.09 0.88 -0.75 4.62 4.85 2daxA16 PHE 24 HB2 0.03 0.04 0.10 -0.04 3.15 3.27 2daxA16 PHE 24 HB3 0.02 -0.08 0.04 -0.04 3.06 3.01 2daxA16 PHE 24 HD2 0.03 0.11 -0.03 -0.04 7.28 7.35 2daxA16 PHE 24 HE2 0.05 -0.06 -0.06 -0.04 7.38 7.27 2daxA16 PHE 24 HZ 0.05 -0.07 -0.06 -0.04 7.32 7.20 2daxA16 PRO 25 HA 0.05 0.11 0.47 -0.51 4.44 4.56 2daxA16 PRO 25 HB2 0.02 -0.08 0.00 -0.04 2.28 2.18 2daxA16 PRO 25 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2daxA16 PRO 25 HG2 0.01 -0.10 0.06 -0.04 2.03 1.96 2daxA16 PRO 25 HG3 -0.01 0.02 0.08 -0.04 2.03 2.07 2daxA16 PRO 25 HD2 -0.02 0.04 0.26 -0.04 3.68 3.92 2daxA16 PRO 25 HD3 -0.04 0.43 -0.43 -0.04 3.65 3.58 2daxA16 GLY 26 H 0.08 0.05 -0.26 -0.55 8.43 7.76 2daxA16 GLY 26 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 2daxA16 GLY 26 HA3 0.07 0.02 0.24 -0.51 4.01 3.83 2daxA16 GLU 27 H 0.03 0.08 0.15 -0.55 8.60 8.31 2daxA16 GLU 27 HA 0.03 0.16 0.74 -0.75 4.29 4.46 2daxA16 GLU 27 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2daxA16 GLU 27 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2daxA16 GLU 27 HG2 0.02 -0.04 0.15 -0.04 2.34 2.43 2daxA16 GLU 27 HG3 0.02 0.01 -0.08 -0.04 2.34 2.25 2daxA16 ASN 28 H 0.02 0.16 0.16 -0.55 8.53 8.32 2daxA16 ASN 28 HA 0.01 -0.02 0.29 -0.75 4.76 4.29 2daxA16 ASN 28 HB2 0.02 0.18 0.21 -0.04 2.88 3.24 2daxA16 ASN 28 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 2daxA16 ASN 28 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2daxA16 ASN 28 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2daxA16 GLU 29 H 0.02 0.05 -0.07 -0.55 8.60 8.05 2daxA16 GLU 29 HA -0.02 0.40 0.99 -0.75 4.29 4.91 2daxA16 GLU 29 HB2 0.01 -0.04 -0.03 -0.04 2.09 1.99 2daxA16 GLU 29 HB3 0.08 0.01 -0.23 -0.04 1.99 1.81 2daxA16 GLU 29 HG2 0.15 0.02 -0.21 -0.04 2.34 2.26 2daxA16 GLU 29 HG3 0.06 -0.10 -0.04 -0.04 2.34 2.21 2daxA16 LEU 30 H -0.01 0.12 0.16 -0.55 8.37 8.09 2daxA16 LEU 30 HA -0.06 0.22 0.97 -0.75 4.35 4.73 2daxA16 LEU 30 HB2 -0.13 0.04 -0.08 -0.04 1.64 1.43 2daxA16 LEU 30 HB3 0.00 0.09 0.04 -0.04 1.64 1.74 2daxA16 LEU 30 HG 0.07 0.01 -0.22 -0.04 1.64 1.46 2daxA16 LEU 30 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 2daxA16 LEU 30 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.62 2daxA16 ILE 31 H -0.02 0.77 0.25 -0.55 8.25 8.70 2daxA16 ILE 31 HA -0.01 0.19 0.95 -0.75 4.18 4.55 2daxA16 ILE 31 HB -0.04 -0.05 0.10 -0.04 1.89 1.85 2daxA16 ILE 31 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 2daxA16 ILE 31 HG13 -0.01 0.18 -0.20 -0.04 1.21 1.14 2daxA16 ILE 31 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2daxA16 ILE 31 HD13 -0.02 -0.04 -0.33 -0.04 0.88 0.45 2daxA16 VAL 32 H -0.01 0.25 0.06 -0.55 8.24 7.99 2daxA16 VAL 32 HA 0.01 0.10 0.89 -0.75 4.13 4.38 2daxA16 VAL 32 HB -0.02 0.03 0.14 -0.04 2.12 2.23 2daxA16 VAL 32 HG13 -0.00 0.00 -0.27 -0.04 0.97 0.67 2daxA16 VAL 32 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.74 2daxA16 ASN 33 H -0.14 0.24 0.18 -0.55 8.53 8.25 2daxA16 ASN 33 HA 0.01 0.10 0.44 -0.75 4.76 4.56 2daxA16 ASN 33 HB2 0.04 -0.02 0.13 -0.04 2.88 2.99 2daxA16 ASN 33 HB3 0.12 0.02 0.02 -0.04 2.79 2.90 2daxA16 ASN 33 HD21 -0.21 -0.02 -0.00 -0.04 7.03 6.76 2daxA16 ASN 33 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 2daxA16 ASP 34 H 0.08 0.37 0.07 -0.55 8.40 8.38 2daxA16 ASP 34 HA 0.09 0.09 0.57 -0.75 4.63 4.63 2daxA16 ASP 34 HB2 0.23 0.04 0.24 -0.04 2.71 3.19 2daxA16 ASP 34 HB3 0.15 -0.11 0.38 -0.04 2.70 3.09 2daxA16 GLN 35 H 0.04 0.78 0.05 -0.55 8.47 8.79 2daxA16 GLN 35 HA 0.02 0.07 0.38 -0.75 4.36 4.07 2daxA16 GLN 35 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2daxA16 GLN 35 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2daxA16 GLN 35 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 2daxA16 GLN 35 HG3 0.02 0.13 0.16 -0.04 2.39 2.65 2daxA16 GLN 35 HE21 -0.00 0.02 0.08 -0.04 6.97 7.03 2daxA16 GLN 35 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2daxA16 LEU 36 H 0.04 0.13 -0.16 -0.55 8.37 7.83 2daxA16 LEU 36 HA 0.02 0.11 0.41 -0.75 4.35 4.14 2daxA16 LEU 36 HB2 0.03 0.06 0.09 -0.04 1.64 1.77 2daxA16 LEU 36 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 2daxA16 LEU 36 HG 0.03 -0.02 -0.24 -0.04 1.64 1.37 2daxA16 LEU 36 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2daxA16 LEU 36 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2daxA16 ALA 37 H 0.05 0.16 -0.37 -0.55 8.40 7.69 2daxA16 ALA 37 HA 0.06 0.04 0.37 -0.75 4.34 4.05 2daxA16 ALA 37 HB3 0.09 0.06 -0.15 -0.04 1.41 1.36 2daxA16 VAL 38 H 0.03 0.30 -0.17 -0.55 8.24 7.85 2daxA16 VAL 38 HA 0.02 0.03 0.38 -0.75 4.13 3.80 2daxA16 VAL 38 HB 0.00 0.14 0.09 -0.04 2.12 2.31 2daxA16 VAL 38 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.86 2daxA16 VAL 38 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 2daxA16 ALA 39 H 0.02 0.40 -0.32 -0.55 8.40 7.94 2daxA16 ALA 39 HA 0.01 0.02 0.36 -0.75 4.34 3.98 2daxA16 ALA 39 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2daxA16 GLU 40 H 0.02 0.43 -0.27 -0.55 8.60 8.23 2daxA16 GLU 40 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2daxA16 GLU 40 HB2 0.03 0.22 0.22 -0.04 2.09 2.52 2daxA16 GLU 40 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 2daxA16 GLU 40 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 2daxA16 GLU 40 HG3 0.02 0.11 0.07 -0.04 2.34 2.49 2daxA16 LEU 41 H 0.03 0.44 -0.12 -0.55 8.37 8.17 2daxA16 LEU 41 HA 0.03 -0.02 0.41 -0.75 4.35 4.01 2daxA16 LEU 41 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 2daxA16 LEU 41 HB3 0.02 0.10 0.21 -0.04 1.64 1.93 2daxA16 LEU 41 HG 0.02 -0.02 -0.26 -0.04 1.64 1.34 2daxA16 LEU 41 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2daxA16 LEU 41 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2daxA16 LYS 42 H 0.01 0.64 0.01 -0.55 8.42 8.52 2daxA16 LYS 42 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 2daxA16 LYS 42 HB2 0.01 0.11 0.11 -0.04 1.87 2.05 2daxA16 LYS 42 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 2daxA16 LYS 42 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 2daxA16 LYS 42 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2daxA16 LYS 42 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.50 2daxA16 LYS 42 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 2daxA16 LYS 42 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2daxA16 LYS 42 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2daxA16 ASP 43 H 0.01 0.38 -0.49 -0.55 8.40 7.75 2daxA16 ASP 43 HA 0.00 0.04 0.48 -0.75 4.63 4.40 2daxA16 ASP 43 HB2 0.01 0.20 0.16 -0.04 2.71 3.03 2daxA16 ASP 43 HB3 0.00 0.02 0.15 -0.04 2.70 2.84 2daxA16 CYS 44 H 0.01 0.80 0.10 -0.55 8.50 8.86 2daxA16 CYS 44 HA 0.00 -0.07 0.39 -0.75 4.58 4.15 2daxA16 CYS 44 HB2 0.01 0.24 0.26 -0.04 2.97 3.44 2daxA16 CYS 44 HB3 0.01 -0.14 0.07 -0.04 2.97 2.87 2daxA16 ILE 45 H 0.01 0.51 -0.23 -0.55 8.25 7.99 2daxA16 ILE 45 HA 0.01 -0.04 0.34 -0.75 4.18 3.74 2daxA16 ILE 45 HB 0.01 0.17 0.06 -0.04 1.89 2.09 2daxA16 ILE 45 HG12 0.01 -0.09 -0.08 -0.04 1.49 1.29 2daxA16 ILE 45 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 2daxA16 ILE 45 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 2daxA16 ILE 45 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2daxA16 GLU 46 H 0.00 0.35 -0.18 -0.55 8.60 8.23 2daxA16 GLU 46 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2daxA16 GLU 46 HB2 0.00 0.13 0.29 -0.04 2.09 2.47 2daxA16 GLU 46 HB3 0.00 -0.05 0.01 -0.04 1.99 1.92 2daxA16 GLU 46 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 2daxA16 GLU 46 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 2daxA16 LYS 47 H 0.00 0.65 -0.00 -0.55 8.42 8.52 2daxA16 LYS 47 HA 0.00 0.04 0.39 -0.75 4.32 4.00 2daxA16 LYS 47 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 2daxA16 LYS 47 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 2daxA16 LYS 47 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2daxA16 LYS 47 HG3 0.00 0.05 -0.12 -0.04 1.46 1.35 2daxA16 LYS 47 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 2daxA16 LYS 47 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2daxA16 LYS 47 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2daxA16 LYS 47 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2daxA16 LYS 48 H 0.00 0.29 -0.71 -0.55 8.42 7.45 2daxA16 LYS 48 HA 0.00 -0.00 0.27 -0.75 4.32 3.83 2daxA16 LYS 48 HB2 -0.00 0.18 -0.17 -0.04 1.87 1.84 2daxA16 LYS 48 HB3 -0.00 -0.08 0.24 -0.04 1.79 1.91 2daxA16 LYS 48 HG2 0.00 -0.02 0.07 -0.04 1.46 1.46 2daxA16 LYS 48 HG3 0.00 0.21 -0.07 -0.04 1.46 1.56 2daxA16 LYS 48 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 2daxA16 LYS 48 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.58 2daxA16 LYS 48 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2daxA16 LYS 48 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 2daxA16 THR 49 H 0.00 0.08 -0.09 -0.55 8.28 7.72 2daxA16 THR 49 HA -0.00 0.28 0.84 -0.75 4.39 4.75 2daxA16 THR 49 HB -0.00 0.18 -0.17 -0.04 4.32 4.29 2daxA16 THR 49 HG23 -0.00 -0.05 -0.04 -0.04 1.22 1.09 2daxA16 MET 50 H 0.00 0.08 0.07 -0.55 8.47 8.07 2daxA16 MET 50 HA 0.00 -0.05 0.29 -0.75 4.52 4.01 2daxA16 MET 50 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2daxA16 MET 50 HB3 0.01 -0.04 -0.08 -0.04 2.03 1.88 2daxA16 MET 50 HG2 0.00 0.01 -1.03 -0.04 2.63 1.57 2daxA16 MET 50 HG3 0.00 0.08 -0.08 -0.04 2.56 2.53 2daxA16 MET 50 HE3 0.01 -0.02 -0.19 -0.04 2.10 1.85 2daxA16 GLU 51 H -0.01 -0.01 -0.45 -0.55 8.60 7.58 2daxA16 GLU 51 HA -0.01 0.15 0.33 -0.75 4.29 4.00 2daxA16 GLU 51 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2daxA16 GLU 51 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 2daxA16 GLU 51 HG2 -0.04 0.21 -0.35 -0.04 2.34 2.12 2daxA16 GLU 51 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2daxA16 GLY 52 H -0.02 -0.20 -0.91 -0.55 8.43 6.76 2daxA16 GLY 52 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.73 2daxA16 GLY 52 HA3 -0.08 0.26 0.84 -0.51 4.01 4.51 2daxA16 ARG 53 H -0.06 0.16 0.08 -0.55 8.46 8.09 2daxA16 ARG 53 HA -0.07 0.08 0.65 -0.75 4.34 4.24 2daxA16 ARG 53 HB2 0.10 0.06 -0.01 -0.04 1.90 2.01 2daxA16 ARG 53 HB3 0.05 0.03 0.00 -0.04 1.80 1.83 2daxA16 ARG 53 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.50 2daxA16 ARG 53 HG3 0.02 -0.10 -0.09 -0.04 1.67 1.46 2daxA16 ARG 53 HD2 0.10 0.07 -0.03 -0.04 3.22 3.32 2daxA16 ARG 53 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.14 2daxA16 SER 54 H -0.08 0.06 0.15 -0.55 8.46 8.04 2daxA16 SER 54 HA -0.43 0.22 0.73 -0.75 4.49 4.26 2daxA16 SER 54 HB2 -0.11 0.07 0.02 -0.04 3.95 3.88 2daxA16 SER 54 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.86 2daxA16 SER 55 H 0.03 -0.02 0.08 -0.55 8.46 8.02 2daxA16 SER 55 HA 0.12 0.11 0.64 -0.75 4.49 4.61 2daxA16 SER 55 HB2 0.06 -0.05 0.11 -0.04 3.95 4.04 2daxA16 SER 55 HB3 0.08 0.05 -0.00 -0.04 3.93 4.01 2daxA16 LYS 56 H 0.16 0.13 0.14 -0.55 8.42 8.30 2daxA16 LYS 56 HA 0.18 0.19 0.39 -0.75 4.32 4.32 2daxA16 LYS 56 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 2daxA16 LYS 56 HB3 0.03 -0.02 -0.19 -0.04 1.79 1.57 2daxA16 LYS 56 HG2 -0.23 0.14 -0.17 -0.04 1.46 1.16 2daxA16 LYS 56 HG3 -0.13 0.04 -0.10 -0.04 1.46 1.24 2daxA16 LYS 56 HD2 -0.12 0.03 -0.03 -0.04 1.69 1.53 2daxA16 LYS 56 HD3 -0.10 -0.02 -0.12 -0.04 1.68 1.40 2daxA16 LYS 56 HE2 -0.68 -0.11 -0.03 -0.04 2.99 2.14 2daxA16 LYS 56 HE3 -0.25 0.03 -0.04 -0.04 2.99 2.69 2daxA16 VAL 57 H 0.11 0.37 0.15 -0.55 8.24 8.32 2daxA16 VAL 57 HA 0.14 0.07 0.63 -0.75 4.13 4.22 2daxA16 VAL 57 HB 0.15 -0.06 0.25 -0.04 2.12 2.42 2daxA16 VAL 57 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 2daxA16 VAL 57 HG23 0.08 0.02 -0.06 -0.04 0.95 0.94 2daxA16 TYR 58 H 0.24 0.22 0.24 -0.55 8.29 8.44 2daxA16 TYR 58 HA 0.05 0.25 0.78 -0.75 4.56 4.88 2daxA16 TYR 58 HB2 0.01 0.06 -0.04 -0.04 3.06 3.05 2daxA16 TYR 58 HB3 0.05 -0.09 0.17 -0.04 2.98 3.07 2daxA16 TYR 58 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 2daxA16 TYR 58 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 2daxA16 PHE 59 H -0.34 0.45 0.21 -0.55 8.34 8.11 2daxA16 PHE 59 HA -0.45 -0.00 0.87 -0.75 4.62 4.28 2daxA16 PHE 59 HB2 -0.14 0.05 -0.15 -0.04 3.15 2.87 2daxA16 PHE 59 HB3 -0.12 -0.02 -0.21 -0.04 3.06 2.67 2daxA16 PHE 59 HD2 -0.06 -0.03 -0.28 -0.04 7.28 6.88 2daxA16 PHE 59 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.21 2daxA16 PHE 59 HZ -0.02 -0.08 -0.07 -0.04 7.32 7.11 2daxA16 THR 60 H -0.26 0.46 0.32 -0.55 8.28 8.26 2daxA16 THR 60 HA -0.23 0.24 0.79 -0.75 4.39 4.44 2daxA16 THR 60 HB -0.11 0.01 0.05 -0.04 4.32 4.23 2daxA16 THR 60 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2daxA16 ILE 61 H -0.10 0.06 0.22 -0.55 8.25 7.88 2daxA16 ILE 61 HA -0.10 0.25 1.15 -0.75 4.18 4.73 2daxA16 ILE 61 HB -0.12 -0.08 0.22 -0.04 1.89 1.87 2daxA16 ILE 61 HG12 -0.10 0.05 -0.05 -0.04 1.49 1.36 2daxA16 ILE 61 HG13 -0.03 -0.03 -0.33 -0.04 1.21 0.77 2daxA16 ILE 61 HG23 -0.36 0.06 -0.12 -0.04 0.93 0.47 2daxA16 ILE 61 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.71 2daxA16 ASN 62 H -0.07 0.49 0.04 -0.55 8.53 8.44 2daxA16 ASN 62 HA 0.01 0.12 0.71 -0.75 4.76 4.84 2daxA16 ASN 62 HB2 -0.01 0.21 0.07 -0.04 2.88 3.12 2daxA16 ASN 62 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.71 2daxA16 ASN 62 HD21 -0.02 -0.01 -0.39 -0.04 7.03 6.57 2daxA16 ASN 62 HD22 -0.02 -0.05 -0.21 -0.04 7.74 7.43 2daxA16 MET 63 H 0.06 0.42 0.34 -0.55 8.47 8.74 2daxA16 MET 63 HA 0.02 0.19 0.99 -0.75 4.52 4.96 2daxA16 MET 63 HB2 0.04 -0.00 0.20 -0.04 2.15 2.34 2daxA16 MET 63 HB3 -0.00 0.03 -0.02 -0.04 2.03 2.00 2daxA16 MET 63 HG2 0.04 0.03 -0.03 -0.04 2.63 2.63 2daxA16 MET 63 HG3 -0.07 0.01 -0.30 -0.04 2.56 2.16 2daxA16 MET 63 HE3 0.04 -0.01 0.04 -0.04 2.10 2.12 2daxA16 ASN 64 H 0.03 0.21 0.16 -0.55 8.53 8.38 2daxA16 ASN 64 HA 0.03 0.19 0.76 -0.75 4.76 4.99 2daxA16 ASN 64 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 2daxA16 ASN 64 HB3 0.01 -0.00 -0.05 -0.04 2.79 2.71 2daxA16 ASN 64 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.91 2daxA16 ASN 64 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.63 2daxA16 LEU 65 H -0.03 0.48 0.34 -0.55 8.37 8.61 2daxA16 LEU 65 HA -0.06 0.11 0.73 -0.75 4.35 4.38 2daxA16 LEU 65 HB2 -0.28 0.01 -0.05 -0.04 1.64 1.29 2daxA16 LEU 65 HB3 -0.14 0.04 0.12 -0.04 1.64 1.62 2daxA16 LEU 65 HG -0.13 -0.12 -0.92 -0.04 1.64 0.42 2daxA16 LEU 65 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.43 2daxA16 LEU 65 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.75 2daxA16 ASP 66 H -0.06 0.14 0.15 -0.55 8.40 8.08 2daxA16 ASP 66 HA -0.01 0.09 0.75 -0.75 4.63 4.70 2daxA16 ASP 66 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 2daxA16 ASP 66 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 2daxA16 VAL 67 H 0.00 0.29 0.23 -0.55 8.24 8.21 2daxA16 VAL 67 HA -0.01 0.25 0.93 -0.75 4.13 4.55 2daxA16 VAL 67 HB 0.06 0.02 -0.08 -0.04 2.12 2.08 2daxA16 VAL 67 HG13 0.11 0.02 -0.19 -0.04 0.97 0.86 2daxA16 VAL 67 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 2daxA16 SER 68 H 0.01 0.20 0.15 -0.55 8.46 8.27 2daxA16 SER 68 HA -0.00 0.09 0.39 -0.75 4.49 4.22 2daxA16 SER 68 HB2 0.01 0.29 -0.29 -0.04 3.95 3.92 2daxA16 SER 68 HB3 0.01 -0.03 -0.16 -0.04 3.93 3.72 2daxA16 ASP 69 H 0.00 0.20 0.14 -0.55 8.40 8.19 2daxA16 ASP 69 HA 0.00 0.06 0.35 -0.75 4.63 4.29 2daxA16 ASP 69 HB2 0.01 0.06 -0.31 -0.04 2.71 2.43 2daxA16 ASP 69 HB3 0.00 0.05 0.22 -0.04 2.70 2.93 2daxA16 GLU 70 H -0.00 0.06 -0.13 -0.55 8.60 7.98 2daxA16 GLU 70 HA -0.00 0.01 0.23 -0.75 4.29 3.78 2daxA16 GLU 70 HB2 -0.00 0.11 -0.12 -0.04 2.09 2.04 2daxA16 GLU 70 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 2daxA16 GLU 70 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 2daxA16 GLU 70 HG3 -0.00 -0.05 -0.13 -0.04 2.34 2.12 2daxA16 LYS 71 H 0.00 0.19 -0.91 -0.55 8.42 7.15 2daxA16 LYS 71 HA 0.01 0.18 0.94 -0.75 4.32 4.69 2daxA16 LYS 71 HB2 0.01 0.19 0.13 -0.04 1.87 2.16 2daxA16 LYS 71 HB3 0.02 -0.08 0.15 -0.04 1.79 1.84 2daxA16 LYS 71 HG2 0.01 -0.06 0.10 -0.04 1.46 1.47 2daxA16 LYS 71 HG3 0.01 0.25 -0.02 -0.04 1.46 1.65 2daxA16 LYS 71 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2daxA16 LYS 71 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2daxA16 LYS 71 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2daxA16 LYS 71 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 2daxA16 MET 72 H 0.02 0.26 0.22 -0.55 8.47 8.42 2daxA16 MET 72 HA 0.02 0.04 0.84 -0.75 4.52 4.67 2daxA16 MET 72 HB2 0.01 0.05 -0.15 -0.04 2.15 2.03 2daxA16 MET 72 HB3 -0.00 0.00 -0.31 -0.04 2.03 1.68 2daxA16 MET 72 HG2 0.01 0.03 -0.17 -0.04 2.63 2.46 2daxA16 MET 72 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.49 2daxA16 MET 72 HE3 0.00 -0.01 -0.23 -0.04 2.10 1.82 2daxA16 ALA 73 H 0.06 0.63 0.31 -0.55 8.40 8.86 2daxA16 ALA 73 HA 0.08 0.15 0.80 -0.75 4.34 4.61 2daxA16 ALA 73 HB3 0.17 0.01 -0.02 -0.04 1.41 1.53 2daxA16 MET 74 H 0.10 0.11 0.18 -0.55 8.47 8.31 2daxA16 MET 74 HA 0.15 0.28 0.80 -0.75 4.52 4.99 2daxA16 MET 74 HB2 0.05 -0.04 0.13 -0.04 2.15 2.25 2daxA16 MET 74 HB3 0.06 0.00 -0.09 -0.04 2.03 1.96 2daxA16 MET 74 HG2 0.05 0.05 -0.14 -0.04 2.63 2.55 2daxA16 MET 74 HG3 0.05 -0.02 -0.15 -0.04 2.56 2.39 2daxA16 MET 74 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.00 2daxA16 PHE 75 H 0.25 0.39 0.27 -0.55 8.34 8.70 2daxA16 PHE 75 HA -0.00 0.15 1.07 -0.75 4.62 5.08 2daxA16 PHE 75 HB2 0.00 0.12 0.20 -0.04 3.15 3.43 2daxA16 PHE 75 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.97 2daxA16 PHE 75 HD2 0.02 -0.07 -0.51 -0.04 7.28 6.68 2daxA16 PHE 75 HE2 0.03 -0.03 -0.16 -0.04 7.38 7.17 2daxA16 PHE 75 HZ 0.02 0.01 -0.15 -0.04 7.32 7.16 2daxA16 SER 76 H -0.05 0.49 0.32 -0.55 8.46 8.68 2daxA16 SER 76 HA 0.00 0.19 0.73 -0.75 4.49 4.66 2daxA16 SER 76 HB2 -0.04 0.11 0.23 -0.04 3.95 4.21 2daxA16 SER 76 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.81 2daxA16 LEU 77 H -0.04 0.22 0.28 -0.55 8.37 8.28 2daxA16 LEU 77 HA -0.02 0.23 0.88 -0.75 4.35 4.68 2daxA16 LEU 77 HB2 -0.04 0.11 0.23 -0.04 1.64 1.90 2daxA16 LEU 77 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.54 2daxA16 LEU 77 HG 0.05 -0.02 -0.13 -0.04 1.64 1.50 2daxA16 LEU 77 HD13 0.11 0.05 -0.23 -0.04 0.93 0.82 2daxA16 LEU 77 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2daxA16 ALA 78 H -0.04 0.59 0.08 -0.55 8.40 8.48 2daxA16 ALA 78 HA -0.09 0.07 0.49 -0.75 4.34 4.05 2daxA16 ALA 78 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 2daxA16 CYS 79 H -0.57 0.62 0.45 -0.55 8.50 8.46 2daxA16 CYS 79 HA -0.24 0.02 0.67 -0.75 4.58 4.28 2daxA16 CYS 79 HB2 -1.77 0.07 0.20 -0.04 2.97 1.43 2daxA16 CYS 79 HB3 -0.26 -0.06 -0.01 -0.04 2.97 2.60 2daxA16 ILE 80 H -0.13 0.16 -0.03 -0.55 8.25 7.70 2daxA16 ILE 80 HA 0.06 0.46 1.00 -0.75 4.18 4.94 2daxA16 ILE 80 HB -0.06 0.03 0.08 -0.04 1.89 1.89 2daxA16 ILE 80 HG12 0.16 -0.05 -0.22 -0.04 1.49 1.34 2daxA16 ILE 80 HG13 0.02 -0.01 -0.46 -0.04 1.21 0.73 2daxA16 ILE 80 HG23 -0.02 0.00 -0.33 -0.04 0.93 0.54 2daxA16 ILE 80 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.66 2daxA16 LEU 81 H 0.12 0.36 0.17 -0.55 8.37 8.47 2daxA16 LEU 81 HA -0.23 0.14 0.77 -0.75 4.35 4.28 2daxA16 LEU 81 HB2 0.06 -0.05 0.17 -0.04 1.64 1.79 2daxA16 LEU 81 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 2daxA16 LEU 81 HG 0.27 0.06 0.01 -0.04 1.64 1.94 2daxA16 LEU 81 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.94 2daxA16 LEU 81 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.59 2daxA16 PRO 82 HA -0.48 0.09 0.35 -0.51 4.44 3.89 2daxA16 PRO 82 HB2 -0.19 -0.26 0.18 -0.04 2.28 1.97 2daxA16 PRO 82 HB3 -0.24 0.11 0.11 -0.04 2.02 1.95 2daxA16 PRO 82 HG2 0.02 -0.25 0.02 -0.04 2.03 1.77 2daxA16 PRO 82 HG3 -0.08 0.33 0.05 -0.04 2.03 2.30 2daxA16 PRO 82 HD2 -0.30 0.04 0.18 -0.04 3.68 3.56 2daxA16 PRO 82 HD3 -0.19 0.27 0.28 -0.04 3.65 3.97 2daxA16 PHE 83 H -0.61 0.13 0.14 -0.55 8.34 7.45 2daxA16 PHE 83 HA 0.05 0.18 0.62 -0.75 4.62 4.72 2daxA16 PHE 83 HB2 0.03 0.00 0.00 -0.04 3.15 3.15 2daxA16 PHE 83 HB3 0.03 0.01 0.11 -0.04 3.06 3.17 2daxA16 PHE 83 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 2daxA16 PHE 83 HE2 0.02 -0.05 -0.28 -0.04 7.38 7.02 2daxA16 PHE 83 HZ 0.01 0.08 0.02 -0.04 7.32 7.40 2daxA16 LYS 84 H 0.05 -0.05 -0.04 -0.55 8.42 7.83 2daxA16 LYS 84 HA 0.10 0.17 0.52 -0.75 4.32 4.36 2daxA16 LYS 84 HB2 0.07 -0.04 0.08 -0.04 1.87 1.94 2daxA16 LYS 84 HB3 0.06 0.02 0.03 -0.04 1.79 1.86 2daxA16 LYS 84 HG2 0.10 0.03 -0.02 -0.04 1.46 1.53 2daxA16 LYS 84 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2daxA16 LYS 84 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2daxA16 LYS 84 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2daxA16 LYS 84 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 2daxA16 LYS 84 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 2daxA16 TYR 85 H 0.17 0.02 -0.24 -0.55 8.29 7.69 2daxA16 TYR 85 HA 0.01 -0.03 -0.19 -0.75 4.56 3.59 2daxA16 TYR 85 HB2 0.01 0.02 -0.09 -0.04 3.06 2.96 2daxA16 TYR 85 HB3 0.03 0.04 -0.22 -0.04 2.98 2.78 2daxA16 TYR 85 HD2 0.03 0.16 -0.29 -0.04 7.15 7.01 2daxA16 TYR 85 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.76 2daxA16 PRO 86 HA -1.57 0.06 0.03 -0.51 4.44 2.45 2daxA16 PRO 86 HB2 -0.31 0.06 -0.49 -0.04 2.28 1.50 2daxA16 PRO 86 HB3 -0.60 -0.08 -0.23 -0.04 2.02 1.06 2daxA16 PRO 86 HG2 -0.14 0.10 -0.10 -0.04 2.03 1.85 2daxA16 PRO 86 HG3 -0.17 -0.01 -0.02 -0.04 2.03 1.79 2daxA16 PRO 86 HD2 -0.08 0.15 0.32 -0.04 3.68 4.02 2daxA16 PRO 86 HD3 -0.15 0.03 0.16 -0.04 3.65 3.66 2daxA16 ALA 87 H -0.04 0.44 -0.35 -0.55 8.40 7.91 2daxA16 ALA 87 HA -0.03 0.05 0.23 -0.75 4.34 3.83 2daxA16 ALA 87 HB3 0.03 -0.03 -0.13 -0.04 1.41 1.25 2daxA16 VAL 88 H 0.11 -0.06 -0.34 -0.55 8.24 7.40 2daxA16 VAL 88 HA 0.10 0.15 0.84 -0.75 4.13 4.47 2daxA16 VAL 88 HB 0.04 0.08 0.06 -0.04 2.12 2.25 2daxA16 VAL 88 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2daxA16 VAL 88 HG23 0.03 0.01 0.02 -0.04 0.95 0.96 2daxA16 LEU 89 H 0.13 0.11 0.18 -0.55 8.37 8.25 2daxA16 LEU 89 HA 0.33 0.01 0.32 -0.75 4.35 4.26 2daxA16 LEU 89 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 2daxA16 LEU 89 HB3 0.01 0.06 0.10 -0.04 1.64 1.78 2daxA16 LEU 89 HG 0.15 -0.09 0.16 -0.04 1.64 1.82 2daxA16 LEU 89 HD13 -0.05 0.07 0.04 -0.04 0.93 0.95 2daxA16 LEU 89 HD23 0.14 0.03 0.07 -0.04 0.89 1.08 2daxA16 PRO 90 HA -0.28 0.16 0.53 -0.51 4.44 4.34 2daxA16 PRO 90 HB2 -0.16 -0.14 0.06 -0.04 2.28 2.01 2daxA16 PRO 90 HB3 -0.43 -0.00 0.04 -0.04 2.02 1.59 2daxA16 PRO 90 HG2 -0.07 0.00 0.01 -0.04 2.03 1.93 2daxA16 PRO 90 HG3 -0.11 -0.01 0.02 -0.04 2.03 1.89 2daxA16 PRO 90 HD2 0.03 0.13 0.22 -0.04 3.68 4.02 2daxA16 PRO 90 HD3 -0.12 0.10 0.16 -0.04 3.65 3.75 2daxA16 GLU 91 H -0.13 0.29 0.18 -0.55 8.60 8.40 2daxA16 GLU 91 HA -0.08 0.26 0.89 -0.75 4.29 4.60 2daxA16 GLU 91 HB2 -0.09 -0.06 0.21 -0.04 2.09 2.11 2daxA16 GLU 91 HB3 -0.08 0.00 0.14 -0.04 1.99 2.02 2daxA16 GLU 91 HG2 -0.08 0.17 -0.18 -0.04 2.34 2.21 2daxA16 GLU 91 HG3 -0.11 0.01 -0.12 -0.04 2.34 2.09 2daxA16 ILE 92 H -0.07 0.15 -0.16 -0.55 8.25 7.62 2daxA16 ILE 92 HA -0.10 0.24 0.44 -0.75 4.18 4.01 2daxA16 ILE 92 HB -0.03 0.03 0.02 -0.04 1.89 1.86 2daxA16 ILE 92 HG12 -0.08 -0.02 -0.05 -0.04 1.49 1.31 2daxA16 ILE 92 HG13 -0.07 -0.08 -0.01 -0.04 1.21 1.02 2daxA16 ILE 92 HG23 -0.02 -0.02 -0.28 -0.04 0.93 0.57 2daxA16 ILE 92 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2daxA16 THR 93 H -0.06 0.39 0.16 -0.55 8.28 8.22 2daxA16 THR 93 HA -0.04 0.17 0.95 -0.75 4.39 4.71 2daxA16 THR 93 HB -0.04 -0.09 0.22 -0.04 4.32 4.38 2daxA16 THR 93 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 2daxA16 VAL 94 H -0.01 0.18 0.05 -0.55 8.24 7.90 2daxA16 VAL 94 HA 0.01 0.16 0.62 -0.75 4.13 4.17 2daxA16 VAL 94 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 2daxA16 VAL 94 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.92 2daxA16 VAL 94 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.92 2daxA16 ARG 95 H -0.05 0.63 0.37 -0.55 8.46 8.86 2daxA16 ARG 95 HA -0.11 0.13 0.82 -0.75 4.34 4.43 2daxA16 ARG 95 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.91 2daxA16 ARG 95 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.63 2daxA16 ARG 95 HG2 -0.05 0.13 -0.69 -0.04 1.67 1.02 2daxA16 ARG 95 HG3 -0.04 -0.04 -0.13 -0.04 1.67 1.42 2daxA16 ARG 95 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2daxA16 ARG 95 HD3 -0.06 0.06 0.03 -0.04 3.22 3.21 2daxA16 SER 96 H -0.20 0.33 0.11 -0.55 8.46 8.16 2daxA16 SER 96 HA -0.31 0.15 0.83 -0.75 4.49 4.40 2daxA16 SER 96 HB2 -1.46 0.10 -0.06 -0.04 3.95 2.48 2daxA16 SER 96 HB3 -0.73 -0.05 0.03 -0.04 3.93 3.15 2daxA16 VAL 97 H -0.14 0.21 0.15 -0.55 8.24 7.90 2daxA16 VAL 97 HA -0.07 0.08 0.32 -0.75 4.13 3.70 2daxA16 VAL 97 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 2daxA16 VAL 97 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2daxA16 VAL 97 HG23 -0.04 0.00 0.07 -0.04 0.95 0.94 2daxA16 LEU 98 H -0.12 -0.03 -0.40 -0.55 8.37 7.28 2daxA16 LEU 98 HA -0.01 0.09 0.38 -0.75 4.35 4.06 2daxA16 LEU 98 HB2 -0.01 -0.08 0.00 -0.04 1.64 1.52 2daxA16 LEU 98 HB3 0.05 0.05 -0.09 -0.04 1.64 1.61 2daxA16 LEU 98 HG 0.03 0.04 -0.05 -0.04 1.64 1.61 2daxA16 LEU 98 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2daxA16 LEU 98 HD23 0.11 0.02 -0.11 -0.04 0.89 0.86 2daxA16 LEU 99 H -0.15 -0.04 -0.17 -0.55 8.37 7.47 2daxA16 LEU 99 HA 0.00 -0.01 0.37 -0.75 4.35 3.96 2daxA16 LEU 99 HB2 -0.15 0.00 0.15 -0.04 1.64 1.60 2daxA16 LEU 99 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 2daxA16 LEU 99 HG -0.06 -0.05 -0.04 -0.04 1.64 1.45 2daxA16 LEU 99 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2daxA16 LEU 99 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 2daxA16 SER 100 H -0.00 0.11 0.27 -0.55 8.46 8.30 2daxA16 SER 100 HA -0.02 0.19 0.43 -0.75 4.49 4.33 2daxA16 SER 100 HB2 0.00 -0.19 0.15 -0.04 3.95 3.88 2daxA16 SER 100 HB3 -0.01 -0.04 0.16 -0.04 3.93 4.00 2daxA16 ARG 101 H -0.02 0.20 0.18 -0.55 8.46 8.26 2daxA16 ARG 101 HA -0.04 0.10 0.34 -0.75 4.34 4.00 2daxA16 ARG 101 HB2 -0.02 0.05 0.17 -0.04 1.90 2.05 2daxA16 ARG 101 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 2daxA16 ARG 101 HG2 -0.03 0.01 0.07 -0.04 1.67 1.68 2daxA16 ARG 101 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 2daxA16 ARG 101 HD2 -0.02 0.01 -0.49 -0.04 3.22 2.68 2daxA16 ARG 101 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 2daxA16 SER 102 H -0.01 0.03 -0.29 -0.55 8.46 7.64 2daxA16 SER 102 HA -0.01 0.11 0.44 -0.75 4.49 4.27 2daxA16 SER 102 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 2daxA16 SER 102 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2daxA16 GLN 103 H -0.00 -0.00 -0.11 -0.55 8.47 7.81 2daxA16 GLN 103 HA 0.01 0.06 0.32 -0.75 4.36 4.00 2daxA16 GLN 103 HB2 0.00 -0.07 0.16 -0.04 2.15 2.20 2daxA16 GLN 103 HB3 0.04 0.05 -0.04 -0.04 2.02 2.03 2daxA16 GLN 103 HG2 0.08 0.12 0.05 -0.04 2.40 2.61 2daxA16 GLN 103 HG3 0.03 -0.09 0.09 -0.04 2.39 2.39 2daxA16 GLN 103 HE21 0.03 -0.03 0.05 -0.04 6.97 6.98 2daxA16 GLN 103 HE22 0.03 0.12 0.09 -0.04 7.69 7.89 2daxA16 GLN 104 H -0.05 0.60 -0.26 -0.55 8.47 8.21 2daxA16 GLN 104 HA -0.11 -0.06 0.27 -0.75 4.36 3.70 2daxA16 GLN 104 HB2 -0.07 0.05 -0.08 -0.04 2.15 2.01 2daxA16 GLN 104 HB3 -0.06 0.09 -0.00 -0.04 2.02 2.00 2daxA16 GLN 104 HG2 -0.07 -0.01 0.06 -0.04 2.40 2.33 2daxA16 GLN 104 HG3 -0.06 -0.04 -0.15 -0.04 2.39 2.10 2daxA16 GLN 104 HE21 -0.07 -0.13 0.08 -0.04 6.97 6.81 2daxA16 GLN 104 HE22 -0.01 -0.07 -0.05 -0.04 7.69 7.52 2daxA16 THR 105 H -0.06 0.40 -0.28 -0.55 8.28 7.79 2daxA16 THR 105 HA -0.05 -0.05 0.37 -0.75 4.39 3.90 2daxA16 THR 105 HB -0.03 0.18 0.22 -0.04 4.32 4.65 2daxA16 THR 105 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.08 2daxA16 GLN 106 H -0.06 0.46 -0.07 -0.55 8.47 8.26 2daxA16 GLN 106 HA -0.01 -0.03 0.37 -0.75 4.36 3.94 2daxA16 GLN 106 HB2 0.02 -0.02 0.12 -0.04 2.15 2.22 2daxA16 GLN 106 HB3 -0.08 0.11 0.13 -0.04 2.02 2.13 2daxA16 GLN 106 HG2 0.23 -0.00 -0.02 -0.04 2.40 2.57 2daxA16 GLN 106 HG3 0.24 -0.01 -0.14 -0.04 2.39 2.43 2daxA16 GLN 106 HE21 0.09 -0.03 0.11 -0.04 6.97 7.10 2daxA16 GLN 106 HE22 0.07 -0.01 0.02 -0.04 7.69 7.72 2daxA16 LEU 107 H -0.39 0.50 -0.18 -0.55 8.37 7.76 2daxA16 LEU 107 HA -0.55 -0.01 0.39 -0.75 4.35 3.43 2daxA16 LEU 107 HB2 -0.93 -0.01 0.04 -0.04 1.64 0.70 2daxA16 LEU 107 HB3 -0.23 0.16 0.21 -0.04 1.64 1.74 2daxA16 LEU 107 HG 0.21 -0.04 -0.03 -0.04 1.64 1.74 2daxA16 LEU 107 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.99 2daxA16 LEU 107 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.79 2daxA16 ASN 108 H -0.09 0.71 0.06 -0.55 8.53 8.66 2daxA16 ASN 108 HA -0.01 -0.09 0.40 -0.75 4.76 4.30 2daxA16 ASN 108 HB2 -0.05 0.19 0.20 -0.04 2.88 3.18 2daxA16 ASN 108 HB3 -0.04 0.00 0.02 -0.04 2.79 2.73 2daxA16 ASN 108 HD21 -0.05 0.10 -0.14 -0.04 7.03 6.90 2daxA16 ASN 108 HD22 -0.04 0.27 0.09 -0.04 7.74 8.03 2daxA16 THR 109 H -0.04 0.60 -0.06 -0.55 8.28 8.23 2daxA16 THR 109 HA -0.04 -0.04 0.35 -0.75 4.39 3.90 2daxA16 THR 109 HB 0.01 0.18 0.10 -0.04 4.32 4.57 2daxA16 THR 109 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.16 2daxA16 ASP 110 H 0.03 0.46 -0.42 -0.55 8.40 7.92 2daxA16 ASP 110 HA -0.03 0.01 0.58 -0.75 4.63 4.43 2daxA16 ASP 110 HB2 0.40 0.17 0.27 -0.04 2.71 3.51 2daxA16 ASP 110 HB3 0.36 -0.08 0.03 -0.04 2.70 2.97 2daxA16 LEU 111 H -0.07 0.71 0.19 -0.55 8.37 8.65 2daxA16 LEU 111 HA -1.73 -0.03 0.34 -0.75 4.35 2.18 2daxA16 LEU 111 HB2 0.20 -0.05 0.05 -0.04 1.64 1.80 2daxA16 LEU 111 HB3 -0.06 0.13 0.20 -0.04 1.64 1.87 2daxA16 LEU 111 HG -0.07 0.04 -0.31 -0.04 1.64 1.26 2daxA16 LEU 111 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 2daxA16 LEU 111 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 2daxA16 THR 112 H -0.18 0.59 -0.21 -0.55 8.28 7.94 2daxA16 THR 112 HA -0.13 -0.04 0.42 -0.75 4.39 3.89 2daxA16 THR 112 HB -0.11 0.11 0.08 -0.04 4.32 4.36 2daxA16 THR 112 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.01 2daxA16 ALA 113 H -0.18 0.39 -0.10 -0.55 8.40 7.97 2daxA16 ALA 113 HA -0.14 -0.04 0.37 -0.75 4.34 3.78 2daxA16 ALA 113 HB3 -0.09 0.05 0.19 -0.04 1.41 1.51 2daxA16 PHE 114 H -0.38 0.66 -0.15 -0.55 8.34 7.92 2daxA16 PHE 114 HA -0.19 -0.03 0.34 -0.75 4.62 3.99 2daxA16 PHE 114 HB2 -1.34 -0.04 0.09 -0.04 3.15 1.82 2daxA16 PHE 114 HB3 -1.22 0.31 0.17 -0.04 3.06 2.28 2daxA16 PHE 114 HD2 -0.04 0.03 0.02 -0.04 7.28 7.25 2daxA16 PHE 114 HE2 0.08 -0.06 -0.19 -0.04 7.38 7.16 2daxA16 PHE 114 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 2daxA16 LEU 115 H -0.23 0.37 -0.15 -0.55 8.37 7.82 2daxA16 LEU 115 HA -0.60 -0.25 0.51 -0.75 4.35 3.25 2daxA16 LEU 115 HB2 -0.12 0.07 0.25 -0.04 1.64 1.81 2daxA16 LEU 115 HB3 -0.09 0.06 0.17 -0.04 1.64 1.75 2daxA16 LEU 115 HG 0.08 0.08 0.15 -0.04 1.64 1.90 2daxA16 LEU 115 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.94 2daxA16 LEU 115 HD23 0.11 -0.04 0.02 -0.04 0.89 0.94 2daxA16 GLN 116 H -0.19 0.46 0.06 -0.55 8.47 8.26 2daxA16 GLN 116 HA -0.26 -0.05 0.30 -0.75 4.36 3.59 2daxA16 GLN 116 HB2 -0.19 0.11 0.11 -0.04 2.15 2.15 2daxA16 GLN 116 HB3 -0.26 -0.07 0.04 -0.04 2.02 1.68 2daxA16 GLN 116 HG2 -0.15 -0.07 0.08 -0.04 2.40 2.21 2daxA16 GLN 116 HG3 -0.15 0.23 -0.08 -0.04 2.39 2.35 2daxA16 GLN 116 HE21 -0.10 -0.04 -0.00 -0.04 6.97 6.79 2daxA16 GLN 116 HE22 -0.16 -0.01 0.03 -0.04 7.69 7.50 2daxA16 LYS 117 H -0.25 0.43 -0.73 -0.55 8.42 7.31 2daxA16 LYS 117 HA -0.20 0.00 0.53 -0.75 4.32 3.90 2daxA16 LYS 117 HB2 -0.28 0.18 0.15 -0.04 1.87 1.87 2daxA16 LYS 117 HB3 -0.52 -0.08 -0.00 -0.04 1.79 1.15 2daxA16 LYS 117 HG2 -0.16 -0.06 -0.01 -0.04 1.46 1.20 2daxA16 LYS 117 HG3 -0.15 -0.02 -0.06 -0.04 1.46 1.19 2daxA16 LYS 117 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.47 2daxA16 LYS 117 HD3 -0.08 0.05 -0.14 -0.04 1.68 1.47 2daxA16 LYS 117 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2daxA16 LYS 117 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2daxA16 HIS 118 H -0.38 0.48 0.20 -0.55 8.41 8.16 2daxA16 HIS 118 HA -0.08 0.07 0.66 -0.75 4.63 4.53 2daxA16 HIS 118 HB2 -0.52 -0.08 0.19 -0.04 3.26 2.81 2daxA16 HIS 118 HB3 -0.12 -0.07 0.04 -0.04 3.20 3.01 2daxA16 HIS 118 HD2 -0.14 0.06 0.08 -0.04 6.97 6.92 2daxA16 HIS 118 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 2daxA16 CYS 119 H -0.30 0.02 0.20 -0.55 8.50 7.88 2daxA16 CYS 119 HA -0.01 0.02 0.52 -0.75 4.58 4.36 2daxA16 CYS 119 HB2 -0.15 -0.08 0.25 -0.04 2.97 2.96 2daxA16 CYS 119 HB3 0.01 -0.03 0.05 -0.04 2.97 2.95 2daxA16 HIS 120 H 0.05 0.33 0.11 -0.55 8.41 8.35 2daxA16 HIS 120 HA -0.03 0.03 0.80 -0.75 4.63 4.67 2daxA16 HIS 120 HB2 -0.07 0.33 -0.30 -0.04 3.26 3.18 2daxA16 HIS 120 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.14 2daxA16 HIS 120 HD2 -0.02 -0.14 0.14 -0.04 6.97 6.90 2daxA16 HIS 120 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.63 2daxA16 GLY 121 H 0.11 0.16 0.11 -0.55 8.43 8.26 2daxA16 GLY 121 HA2 -0.10 0.24 0.24 -0.51 4.01 3.88 2daxA16 GLY 121 HA3 -0.22 0.08 0.50 -0.51 4.01 3.86 2daxA16 ASP 122 H -0.05 0.19 -0.09 -0.55 8.40 7.90 2daxA16 ASP 122 HA -0.14 0.09 0.48 -0.75 4.63 4.30 2daxA16 ASP 122 HB2 -0.02 -0.06 -0.27 -0.04 2.71 2.32 2daxA16 ASP 122 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.57 2daxA16 VAL 123 H -0.12 0.20 0.03 -0.55 8.24 7.80 2daxA16 VAL 123 HA -0.02 0.09 0.56 -0.75 4.13 4.01 2daxA16 VAL 123 HB 0.10 -0.02 0.03 -0.04 2.12 2.18 2daxA16 VAL 123 HG13 -0.25 0.02 -0.21 -0.04 0.97 0.50 2daxA16 VAL 123 HG23 -0.01 0.00 0.12 -0.04 0.95 1.03 2daxA16 CYS 124 H 0.23 0.39 0.04 -0.55 8.50 8.62 2daxA16 CYS 124 HA 0.12 0.13 0.85 -0.75 4.58 4.92 2daxA16 CYS 124 HB2 0.09 0.10 0.05 -0.04 2.97 3.17 2daxA16 CYS 124 HB3 0.11 -0.11 0.05 -0.04 2.97 2.98 2daxA16 ILE 125 H 0.16 0.21 0.00 -0.55 8.25 8.07 2daxA16 ILE 125 HA 0.15 0.19 0.63 -0.75 4.18 4.39 2daxA16 ILE 125 HB 0.19 0.00 0.06 -0.04 1.89 2.10 2daxA16 ILE 125 HG12 0.21 -0.05 -0.07 -0.04 1.49 1.55 2daxA16 ILE 125 HG13 0.23 0.06 -0.05 -0.04 1.21 1.41 2daxA16 ILE 125 HG23 0.22 0.01 -0.07 -0.04 0.93 1.05 2daxA16 ILE 125 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2daxA16 LEU 126 H 0.16 0.10 0.03 -0.55 8.37 8.12 2daxA16 LEU 126 HA 0.22 0.11 0.40 -0.75 4.35 4.33 2daxA16 LEU 126 HB2 0.12 -0.03 0.10 -0.04 1.64 1.79 2daxA16 LEU 126 HB3 0.13 0.08 -0.06 -0.04 1.64 1.75 2daxA16 LEU 126 HG 0.20 -0.07 0.03 -0.04 1.64 1.77 2daxA16 LEU 126 HD13 0.05 0.03 -0.01 -0.04 0.93 0.96 2daxA16 LEU 126 HD23 0.19 0.03 -0.03 -0.04 0.89 1.04 2daxA16 ASN 127 H 0.16 0.07 -0.28 -0.55 8.53 7.94 2daxA16 ASN 127 HA 0.21 0.08 0.26 -0.75 4.76 4.56 2daxA16 ASN 127 HB2 0.20 0.05 -0.04 -0.04 2.88 3.05 2daxA16 ASN 127 HB3 0.43 0.07 -0.09 -0.04 2.79 3.17 2daxA16 ASN 127 HD21 0.14 0.04 -0.02 -0.04 7.03 7.14 2daxA16 ASN 127 HD22 0.33 0.02 -0.01 -0.04 7.74 8.05 2daxA16 ALA 128 H 0.22 0.19 -0.69 -0.55 8.40 7.57 2daxA16 ALA 128 HA 0.27 0.10 0.46 -0.75 4.34 4.42 2daxA16 ALA 128 HB3 0.13 0.04 0.06 -0.04 1.41 1.61 2daxA16 THR 129 H 0.17 0.36 0.05 -0.55 8.28 8.30 2daxA16 THR 129 HA 0.13 -0.02 0.38 -0.75 4.39 4.13 2daxA16 THR 129 HB 0.15 -0.00 0.04 -0.04 4.32 4.47 2daxA16 THR 129 HG23 0.09 0.02 0.04 -0.04 1.22 1.33 2daxA16 GLU 130 H 0.15 0.50 -0.46 -0.55 8.60 8.24 2daxA16 GLU 130 HA 0.06 0.06 0.48 -0.75 4.29 4.14 2daxA16 GLU 130 HB2 0.11 0.14 0.03 -0.04 2.09 2.33 2daxA16 GLU 130 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 2daxA16 GLU 130 HG2 0.08 -0.00 -0.07 -0.04 2.34 2.30 2daxA16 GLU 130 HG3 0.12 0.07 -0.17 -0.04 2.34 2.32 2daxA16 TRP 131 H 0.16 0.39 -0.17 -0.55 7.97 7.80 2daxA16 TRP 131 HA -0.23 0.07 0.57 -0.75 4.62 4.28 2daxA16 TRP 131 HB2 -1.25 0.04 0.14 -0.04 3.23 2.12 2daxA16 TRP 131 HB3 -0.41 0.08 0.18 -0.04 3.23 3.04 2daxA16 TRP 131 HD1 -1.03 0.01 0.04 -0.04 7.22 6.20 2daxA16 TRP 131 HE1 -0.00 0.01 0.02 -0.04 10.20 10.19 2daxA16 TRP 131 HE3 -0.08 0.08 -0.51 -0.04 7.59 7.03 2daxA16 TRP 131 HZ2 -0.98 0.03 -0.04 -0.04 7.44 6.40 2daxA16 TRP 131 HZ3 -0.02 -0.03 0.01 -0.04 7.13 7.04 2daxA16 TRP 131 HH2 -0.26 0.03 -0.00 -0.04 7.19 6.91 2daxA16 VAL 132 H 0.18 0.32 -0.41 -0.55 8.24 7.79 2daxA16 VAL 132 HA 0.25 0.05 0.60 -0.75 4.13 4.28 2daxA16 VAL 132 HB 0.13 0.12 0.18 -0.04 2.12 2.50 2daxA16 VAL 132 HG13 0.16 -0.03 -0.15 -0.04 0.97 0.90 2daxA16 VAL 132 HG23 0.28 0.01 -0.12 -0.04 0.95 1.09 2daxA16 ARG 133 H 0.01 0.47 0.06 -0.55 8.46 8.44 2daxA16 ARG 133 HA -0.16 -0.02 0.27 -0.75 4.34 3.68 2daxA16 ARG 133 HB2 -0.09 -0.00 0.06 -0.04 1.90 1.82 2daxA16 ARG 133 HB3 -0.05 0.02 0.12 -0.04 1.80 1.85 2daxA16 ARG 133 HG2 -0.01 0.10 0.13 -0.04 1.67 1.86 2daxA16 ARG 133 HG3 -0.07 0.05 -0.19 -0.04 1.67 1.42 2daxA16 ARG 133 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2daxA16 ARG 133 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2daxA16 GLU 134 H -0.16 0.00 -1.27 -0.55 8.60 6.62 2daxA16 GLU 134 HA -0.19 0.10 0.56 -0.75 4.29 4.01 2daxA16 GLU 134 HB2 -0.37 0.05 0.05 -0.04 2.09 1.77 2daxA16 GLU 134 HB3 -0.35 -0.01 -0.03 -0.04 1.99 1.56 2daxA16 GLU 134 HG2 -0.14 0.09 -0.02 -0.04 2.34 2.23 2daxA16 GLU 134 HG3 -0.17 -0.02 0.00 -0.04 2.34 2.11 2daxA16 HIS 135 H -0.49 0.37 0.08 -0.55 8.41 7.83 2daxA16 HIS 135 HA -0.41 0.04 0.42 -0.75 4.63 3.92 2daxA16 HIS 135 HB2 -1.15 0.16 0.30 -0.04 3.26 2.53 2daxA16 HIS 135 HB3 -0.10 -0.06 0.01 -0.04 3.20 3.01 2daxA16 HIS 135 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 2daxA16 HIS 135 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2daxA16 ALA 136 H 0.01 0.59 -0.00 -0.55 8.40 8.45 2daxA16 ALA 136 HA 0.32 -0.07 0.27 -0.75 4.34 4.11 2daxA16 ALA 136 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2daxA16 SER 137 H -0.10 0.27 -0.28 -0.55 8.46 7.80 2daxA16 SER 137 HA -0.02 -0.05 0.33 -0.75 4.49 3.99 2daxA16 SER 137 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.87 2daxA16 SER 137 HB3 -0.11 0.02 0.15 -0.04 3.93 3.95 2daxA16 GLY 138 H -0.13 0.32 -0.54 -0.55 8.43 7.53 2daxA16 GLY 138 HA2 -0.14 -0.03 0.42 -0.51 4.01 3.75 2daxA16 GLY 138 HA3 -0.27 -0.05 0.35 -0.51 4.01 3.52 2daxA16 TYR 139 H 0.00 0.43 0.03 -0.55 8.29 8.21 2daxA16 TYR 139 HA 0.03 -0.01 0.37 -0.75 4.56 4.19 2daxA16 TYR 139 HB2 0.08 0.05 0.08 -0.04 3.06 3.24 2daxA16 TYR 139 HB3 0.06 -0.14 -0.07 -0.04 2.98 2.79 2daxA16 TYR 139 HD2 0.08 0.00 -0.14 -0.04 7.15 7.05 2daxA16 TYR 139 HE2 0.19 -0.03 -0.08 -0.04 6.85 6.90 2daxA16 VAL 140 H 0.17 0.49 -0.18 -0.55 8.24 8.17 2daxA16 VAL 140 HA 0.12 -0.19 0.26 -0.75 4.13 3.57 2daxA16 VAL 140 HB 0.06 0.31 0.11 -0.04 2.12 2.57 2daxA16 VAL 140 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 2daxA16 VAL 140 HG23 0.22 0.01 -0.15 -0.04 0.95 0.98 2daxA16 SER 141 H 0.06 0.06 0.23 -0.55 8.46 8.27 2daxA16 SER 141 HA 0.03 0.14 0.81 -0.75 4.49 4.72 2daxA16 SER 141 HB2 0.04 -0.11 0.06 -0.04 3.95 3.91 2daxA16 SER 141 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 2daxA16 ARG 142 H 0.02 0.17 0.16 -0.55 8.46 8.25 2daxA16 ARG 142 HA 0.02 0.15 0.82 -0.75 4.34 4.57 2daxA16 ARG 142 HB2 0.01 0.00 0.00 -0.04 1.90 1.88 2daxA16 ARG 142 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 2daxA16 ARG 142 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 2daxA16 ARG 142 HG3 0.01 0.01 -0.20 -0.04 1.67 1.45 2daxA16 ARG 142 HD2 0.01 0.02 0.10 -0.04 3.22 3.31 2daxA16 ARG 142 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2daxA16 ASP 143 H 0.01 0.20 0.16 -0.55 8.40 8.22 2daxA16 ASP 143 HA 0.01 0.15 0.95 -0.75 4.63 4.98 2daxA16 ASP 143 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 2daxA16 ASP 143 HB3 0.01 0.05 -0.04 -0.04 2.70 2.68 2daxA16 THR 144 H 0.01 0.15 0.13 -0.55 8.28 8.01 2daxA16 THR 144 HA 0.00 0.13 0.66 -0.75 4.39 4.43 2daxA16 THR 144 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 2daxA16 THR 144 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2daxA16 SER 145 H 0.00 0.14 0.10 -0.55 8.46 8.16 2daxA16 SER 145 HA 0.00 0.15 0.68 -0.75 4.49 4.57 2daxA16 SER 145 HB2 0.00 0.02 0.08 -0.04 3.95 4.00 2daxA16 SER 145 HB3 0.00 -0.03 0.19 -0.04 3.93 4.06 2daxA16 SER 146 H 0.00 0.27 0.07 -0.55 8.46 8.27 2daxA16 SER 146 HA 0.00 -0.03 0.36 -0.75 4.49 4.07 2daxA16 SER 146 HB2 0.00 -0.01 0.14 -0.04 3.95 4.05 2daxA16 SER 146 HB3 0.00 0.09 -0.03 -0.04 3.93 3.95 2daxA16 SER 147 H 0.00 0.09 0.26 -0.55 8.46 8.26 2daxA16 SER 147 HA 0.00 0.05 0.66 -0.75 4.49 4.45 2daxA16 SER 147 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 2daxA16 SER 147 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2daxA16 GLY 148 H 0.00 0.09 0.09 -0.55 8.43 8.06 2daxA16 GLY 148 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 2daxA16 GLY 148 HA3 0.00 0.21 0.90 -0.51 4.01 4.61 2daxA16 PRO 149 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2daxA16 PRO 149 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 2daxA16 PRO 149 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2daxA16 PRO 149 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 2daxA16 PRO 149 HG3 0.00 0.03 0.07 -0.04 2.03 2.08 2daxA16 PRO 149 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 2daxA16 PRO 149 HD3 0.00 0.08 0.18 -0.04 3.65 3.87 2daxA16 SER 150 H 0.00 0.23 0.22 -0.55 8.46 8.36 2daxA16 SER 150 HA 0.00 0.07 0.47 -0.75 4.49 4.28 2daxA16 SER 150 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2daxA16 SER 150 HB3 0.00 0.21 -0.12 -0.04 3.93 3.98 2daxA16 SER 151 H 0.00 0.15 0.15 -0.55 8.46 8.21 2daxA16 SER 151 HA 0.00 0.19 0.87 -0.75 4.49 4.79 2daxA16 SER 151 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2daxA16 SER 151 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2daxA16 GLY 152 H 0.00 0.10 0.07 -0.55 8.43 8.05 2daxA16 GLY 152 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 2daxA16 GLY 152 HA3 0.00 0.22 0.50 -0.51 4.01 4.22