============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 23.901 40.469 24.828 -99.200 -91.000 HIS 13 0.900 31.640 43.922 25.501 -99.200 -91.000 HIS 18 0.900 18.888 49.865 36.505 -99.200 -91.000 PHE 25 1.000 3.858 56.504 39.210 -99.200 -91.000 TYR 27 0.840 3.132 51.346 27.371 -99.200 -91.000 PHE 42 1.000 9.853 49.790 36.877 -99.200 -91.000 PHE 48 1.000 14.938 51.305 33.866 -99.200 -91.000 HIS 57 0.900 17.750 47.893 17.775 -99.200 -91.000 TYR 76 0.840 0.496 51.121 33.218 -99.200 -91.000 TRP 88 1.040 22.504 47.054 25.480 -99.200 -91.000 TRP6 88 1.020 20.532 46.084 24.589 -99.200 -91.000 HIS 94 0.900 20.401 53.602 32.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2chbG1 THR 1 HA 0.00 -0.08 0.16 -0.75 4.39 3.72 2chbG1 THR 1 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 2chbG1 THR 1 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 2chbG1 PRO 2 HA -0.00 0.03 0.61 -0.51 4.44 4.56 2chbG1 PRO 2 HB2 0.01 -0.12 -0.06 -0.04 2.28 2.07 2chbG1 PRO 2 HB3 0.01 0.09 -0.11 -0.04 2.02 1.97 2chbG1 PRO 2 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 2chbG1 PRO 2 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2chbG1 PRO 2 HD2 0.02 0.19 0.16 -0.04 3.68 4.01 2chbG1 PRO 2 HD3 0.01 0.07 0.06 -0.04 3.65 3.75 2chbG1 GLN 3 H -0.00 0.02 0.13 -0.55 8.47 8.07 2chbG1 GLN 3 HA -0.00 0.30 0.79 -0.75 4.36 4.69 2chbG1 GLN 3 HB2 -0.00 0.10 0.01 -0.04 2.15 2.21 2chbG1 GLN 3 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2chbG1 GLN 3 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.34 2chbG1 GLN 3 HG3 -0.00 0.04 0.12 -0.04 2.39 2.50 2chbG1 GLN 3 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2chbG1 GLN 3 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2chbG1 ASN 4 H -0.01 0.16 0.03 -0.55 8.53 8.17 2chbG1 ASN 4 HA -0.01 0.23 0.50 -0.75 4.76 4.72 2chbG1 ASN 4 HB2 -0.02 -0.08 0.14 -0.04 2.88 2.88 2chbG1 ASN 4 HB3 -0.01 0.25 -0.08 -0.04 2.79 2.90 2chbG1 ASN 4 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.99 2chbG1 ASN 4 HD22 -0.01 0.09 -0.22 -0.04 7.74 7.56 2chbG1 ILE 5 H -0.03 0.21 0.09 -0.55 8.25 7.97 2chbG1 ILE 5 HA -0.04 0.16 0.30 -0.75 4.18 3.84 2chbG1 ILE 5 HB -0.04 0.09 -0.04 -0.04 1.89 1.86 2chbG1 ILE 5 HG12 -0.08 -0.01 -0.24 -0.04 1.49 1.12 2chbG1 ILE 5 HG13 -0.08 0.05 -0.10 -0.04 1.21 1.03 2chbG1 ILE 5 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 2chbG1 ILE 5 HD13 -0.08 -0.00 -0.48 -0.04 0.88 0.28 2chbG1 THR 6 H -0.03 0.08 -0.21 -0.55 8.28 7.57 2chbG1 THR 6 HA -0.04 0.12 0.37 -0.75 4.39 4.08 2chbG1 THR 6 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 2chbG1 THR 6 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.09 2chbG1 ASP 7 H -0.02 0.05 -0.22 -0.55 8.40 7.66 2chbG1 ASP 7 HA -0.01 0.12 0.35 -0.75 4.63 4.34 2chbG1 ASP 7 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.71 2chbG1 ASP 7 HB3 -0.01 0.11 0.01 -0.04 2.70 2.76 2chbG1 LEU 8 H -0.01 0.32 -0.21 -0.55 8.37 7.93 2chbG1 LEU 8 HA 0.05 0.09 0.40 -0.75 4.35 4.14 2chbG1 LEU 8 HB2 0.00 0.03 0.02 -0.04 1.64 1.65 2chbG1 LEU 8 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2chbG1 LEU 8 HG 0.09 0.02 -0.01 -0.04 1.64 1.70 2chbG1 LEU 8 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 2chbG1 LEU 8 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.52 2chbG1 CYS 9 H -0.03 0.53 -0.21 -0.55 8.50 8.24 2chbG1 CYS 9 HA -0.10 0.01 0.24 -0.75 4.58 3.98 2chbG1 CYS 9 HB2 -0.09 0.12 0.09 -0.04 2.97 3.05 2chbG1 CYS 9 HB3 -0.06 0.07 0.03 -0.04 2.97 2.97 2chbG1 ALA 10 H -0.01 0.35 -0.35 -0.55 8.40 7.85 2chbG1 ALA 10 HA -0.01 0.02 0.26 -0.75 4.34 3.85 2chbG1 ALA 10 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2chbG1 GLU 11 H 0.07 0.46 -0.70 -0.55 8.60 7.88 2chbG1 GLU 11 HA -0.16 0.07 0.57 -0.75 4.29 4.02 2chbG1 GLU 11 HB2 -0.11 0.13 0.08 -0.04 2.09 2.15 2chbG1 GLU 11 HB3 -0.35 -0.09 0.16 -0.04 1.99 1.67 2chbG1 GLU 11 HG2 -0.07 -0.05 -0.05 -0.04 2.34 2.13 2chbG1 GLU 11 HG3 -0.01 0.22 0.03 -0.04 2.34 2.54 2chbG1 TYR 12 H 0.07 0.46 -0.19 -0.55 8.29 8.08 2chbG1 TYR 12 HA -0.12 0.10 0.88 -0.75 4.56 4.67 2chbG1 TYR 12 HB2 -0.09 0.04 0.00 -0.04 3.06 2.97 2chbG1 TYR 12 HB3 0.19 0.02 0.04 -0.04 2.98 3.19 2chbG1 TYR 12 HD2 0.09 0.07 -0.03 -0.04 7.15 7.24 2chbG1 TYR 12 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 2chbG1 HIS 13 H 0.05 0.11 0.15 -0.55 8.41 8.18 2chbG1 HIS 13 HA 0.08 0.14 0.71 -0.75 4.63 4.81 2chbG1 HIS 13 HB2 0.12 0.00 0.04 -0.04 3.26 3.38 2chbG1 HIS 13 HB3 0.08 -0.03 0.08 -0.04 3.20 3.29 2chbG1 HIS 13 HD2 0.03 0.02 -0.01 -0.04 6.97 6.96 2chbG1 HIS 13 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2chbG1 ASN 14 H 0.18 0.15 0.18 -0.55 8.53 8.50 2chbG1 ASN 14 HA 0.13 0.04 0.34 -0.75 4.76 4.52 2chbG1 ASN 14 HB2 0.36 0.23 0.17 -0.04 2.88 3.59 2chbG1 ASN 14 HB3 0.20 -0.15 0.22 -0.04 2.79 3.02 2chbG1 ASN 14 HD21 0.10 0.01 -0.07 -0.04 7.03 7.04 2chbG1 ASN 14 HD22 0.19 0.08 -0.16 -0.04 7.74 7.82 2chbG1 THR 15 H 0.06 0.16 -0.12 -0.55 8.28 7.84 2chbG1 THR 15 HA -0.11 0.45 1.13 -0.75 4.39 5.11 2chbG1 THR 15 HB -0.22 -0.10 0.00 -0.04 4.32 3.95 2chbG1 THR 15 HG23 -0.52 0.02 -0.31 -0.04 1.22 0.36 2chbG1 GLN 16 H -0.11 0.48 0.34 -0.55 8.47 8.64 2chbG1 GLN 16 HA -0.06 0.10 0.44 -0.75 4.36 4.09 2chbG1 GLN 16 HB2 -0.10 0.03 0.10 -0.04 2.15 2.14 2chbG1 GLN 16 HB3 -0.05 0.08 -0.03 -0.04 2.02 1.98 2chbG1 GLN 16 HG2 -0.05 -0.01 -0.17 -0.04 2.40 2.12 2chbG1 GLN 16 HG3 0.01 -0.03 -0.30 -0.04 2.39 2.04 2chbG1 GLN 16 HE21 -0.08 -0.01 -0.04 -0.04 6.97 6.80 2chbG1 GLN 16 HE22 -0.24 0.08 -0.06 -0.04 7.69 7.42 2chbG1 ILE 17 H -0.08 0.16 0.15 -0.55 8.25 7.94 2chbG1 ILE 17 HA -0.06 0.30 0.98 -0.75 4.18 4.65 2chbG1 ILE 17 HB -0.07 0.00 0.10 -0.04 1.89 1.88 2chbG1 ILE 17 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.26 2chbG1 ILE 17 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.07 2chbG1 ILE 17 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2chbG1 ILE 17 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.62 2chbG1 HIS 18 H 0.01 0.53 0.28 -0.55 8.41 8.69 2chbG1 HIS 18 HA -0.03 0.18 0.80 -0.75 4.63 4.83 2chbG1 HIS 18 HB2 -0.20 -0.04 0.12 -0.04 3.26 3.10 2chbG1 HIS 18 HB3 -0.09 0.02 -0.11 -0.04 3.20 2.97 2chbG1 HIS 18 HD2 0.17 0.01 -0.06 -0.04 6.97 7.04 2chbG1 HIS 18 HE1 0.22 0.01 -0.13 -0.04 7.75 7.80 2chbG1 THR 19 H -0.03 0.21 0.03 -0.55 8.28 7.94 2chbG1 THR 19 HA -0.05 0.11 0.92 -0.75 4.39 4.62 2chbG1 THR 19 HB -0.03 0.02 0.14 -0.04 4.32 4.42 2chbG1 THR 19 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.06 2chbG1 LEU 20 H -0.10 0.46 0.28 -0.55 8.37 8.47 2chbG1 LEU 20 HA -0.10 0.18 0.97 -0.75 4.35 4.64 2chbG1 LEU 20 HB2 -0.28 0.06 -0.01 -0.04 1.64 1.37 2chbG1 LEU 20 HB3 -0.36 -0.04 -0.08 -0.04 1.64 1.12 2chbG1 LEU 20 HG -1.62 -0.02 -0.14 -0.04 1.64 -0.19 2chbG1 LEU 20 HD13 -0.16 -0.01 -0.27 -0.04 0.93 0.45 2chbG1 LEU 20 HD23 -0.39 0.03 -0.21 -0.04 0.89 0.28 2chbG1 ASN 21 H -0.04 0.31 0.38 -0.55 8.53 8.64 2chbG1 ASN 21 HA 0.01 -0.03 0.36 -0.75 4.76 4.35 2chbG1 ASN 21 HB2 0.00 0.13 -0.16 -0.04 2.88 2.81 2chbG1 ASN 21 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 2chbG1 ASN 21 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.90 2chbG1 ASN 21 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 2chbG1 ASP 22 H 0.08 0.42 0.06 -0.55 8.40 8.42 2chbG1 ASP 22 HA 0.11 0.12 0.71 -0.75 4.63 4.82 2chbG1 ASP 22 HB2 0.10 0.22 -0.35 -0.04 2.71 2.64 2chbG1 ASP 22 HB3 0.27 -0.09 -0.13 -0.04 2.70 2.72 2chbG1 LYS 23 H 0.16 0.14 0.13 -0.55 8.42 8.29 2chbG1 LYS 23 HA 0.15 0.26 0.76 -0.75 4.32 4.73 2chbG1 LYS 23 HB2 0.03 0.07 -0.02 -0.04 1.87 1.91 2chbG1 LYS 23 HB3 0.06 0.08 -0.13 -0.04 1.79 1.75 2chbG1 LYS 23 HG2 0.08 -0.06 0.04 -0.04 1.46 1.48 2chbG1 LYS 23 HG3 0.13 -0.08 -0.15 -0.04 1.46 1.32 2chbG1 LYS 23 HD2 -0.02 0.14 -0.03 -0.04 1.69 1.74 2chbG1 LYS 23 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2chbG1 LYS 23 HE2 0.11 -0.07 -0.06 -0.04 2.99 2.93 2chbG1 LYS 23 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.99 2chbG1 ILE 24 H 0.05 0.19 0.10 -0.55 8.25 8.04 2chbG1 ILE 24 HA -0.80 -0.00 0.46 -0.75 4.18 3.09 2chbG1 ILE 24 HB 0.17 0.02 0.06 -0.04 1.89 2.10 2chbG1 ILE 24 HG12 -0.24 -0.02 -0.04 -0.04 1.49 1.15 2chbG1 ILE 24 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.16 2chbG1 ILE 24 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.63 2chbG1 ILE 24 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 2chbG1 PHE 25 H -0.11 0.48 0.48 -0.55 8.34 8.64 2chbG1 PHE 25 HA 0.06 0.13 0.58 -0.75 4.62 4.64 2chbG1 PHE 25 HB2 0.03 -0.20 -0.07 -0.04 3.15 2.87 2chbG1 PHE 25 HB3 -0.03 0.05 -0.33 -0.04 3.06 2.70 2chbG1 PHE 25 HD2 0.02 -0.02 -0.16 -0.04 7.28 7.09 2chbG1 PHE 25 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2chbG1 PHE 25 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2chbG1 SER 26 H -0.02 0.29 0.22 -0.55 8.46 8.40 2chbG1 SER 26 HA -0.32 0.21 0.65 -0.75 4.49 4.27 2chbG1 SER 26 HB2 -0.11 0.03 0.04 -0.04 3.95 3.86 2chbG1 SER 26 HB3 -0.05 0.07 -0.16 -0.04 3.93 3.75 2chbG1 TYR 27 H -0.40 0.26 0.16 -0.55 8.29 7.75 2chbG1 TYR 27 HA -0.24 0.20 0.97 -0.75 4.56 4.73 2chbG1 TYR 27 HB2 -0.67 0.01 -0.09 -0.04 3.06 2.27 2chbG1 TYR 27 HB3 -0.71 0.00 0.07 -0.04 2.98 2.31 2chbG1 TYR 27 HD2 -0.11 -0.01 -0.14 -0.04 7.15 6.85 2chbG1 TYR 27 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 2chbG1 THR 28 H -0.58 0.59 0.37 -0.55 8.28 8.11 2chbG1 THR 28 HA -0.26 0.15 0.98 -0.75 4.39 4.51 2chbG1 THR 28 HB -0.20 -0.03 0.14 -0.04 4.32 4.19 2chbG1 THR 28 HG23 -0.12 0.00 -0.11 -0.04 1.22 0.95 2chbG1 GLU 29 H -0.19 0.27 0.24 -0.55 8.60 8.37 2chbG1 GLU 29 HA -0.22 0.25 1.08 -0.75 4.29 4.65 2chbG1 GLU 29 HB2 -0.18 -0.02 -0.13 -0.04 2.09 1.73 2chbG1 GLU 29 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2chbG1 GLU 29 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 2chbG1 GLU 29 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2chbG1 SER 30 H -0.06 0.69 0.38 -0.55 8.46 8.93 2chbG1 SER 30 HA -0.03 0.08 1.00 -0.75 4.49 4.78 2chbG1 SER 30 HB2 -0.05 -0.01 -0.03 -0.04 3.95 3.82 2chbG1 SER 30 HB3 -0.04 0.07 0.21 -0.04 3.93 4.13 2chbG1 LEU 31 H -0.01 0.12 0.19 -0.55 8.37 8.11 2chbG1 LEU 31 HA -0.00 0.20 0.81 -0.75 4.35 4.60 2chbG1 LEU 31 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 2chbG1 LEU 31 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 2chbG1 LEU 31 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 2chbG1 LEU 31 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2chbG1 LEU 31 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 2chbG1 ALA 32 H -0.01 0.01 -0.02 -0.55 8.40 7.83 2chbG1 ALA 32 HA -0.01 0.01 0.37 -0.75 4.34 3.97 2chbG1 ALA 32 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2chbG1 GLY 33 H -0.00 0.09 0.16 -0.55 8.43 8.13 2chbG1 GLY 33 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 2chbG1 GLY 33 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2chbG1 LYS 34 H -0.00 0.14 0.17 -0.55 8.42 8.17 2chbG1 LYS 34 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2chbG1 LYS 34 HB2 -0.00 0.29 0.26 -0.04 1.87 2.38 2chbG1 LYS 34 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 2chbG1 LYS 34 HG2 -0.00 -0.13 -0.29 -0.04 1.46 1.00 2chbG1 LYS 34 HG3 -0.00 0.03 -0.13 -0.04 1.46 1.32 2chbG1 LYS 34 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 2chbG1 LYS 34 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 2chbG1 LYS 34 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2chbG1 LYS 34 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2chbG1 ARG 35 H -0.00 0.48 -0.54 -0.55 8.46 7.83 2chbG1 ARG 35 HA -0.00 0.14 0.67 -0.75 4.34 4.39 2chbG1 ARG 35 HB2 -0.01 0.04 -0.22 -0.04 1.90 1.67 2chbG1 ARG 35 HB3 -0.01 -0.10 0.14 -0.04 1.80 1.78 2chbG1 ARG 35 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2chbG1 ARG 35 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 2chbG1 ARG 35 HD2 -0.00 0.36 -0.17 -0.04 3.22 3.36 2chbG1 ARG 35 HD3 -0.01 -0.01 -0.32 -0.04 3.22 2.85 2chbG1 GLU 36 H -0.00 0.06 -0.16 -0.55 8.60 7.96 2chbG1 GLU 36 HA -0.01 0.37 0.65 -0.75 4.29 4.54 2chbG1 GLU 36 HB2 0.00 -0.05 0.23 -0.04 2.09 2.24 2chbG1 GLU 36 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 2chbG1 GLU 36 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2chbG1 GLU 36 HG3 -0.00 0.13 -0.18 -0.04 2.34 2.25 2chbG1 MET 37 H -0.02 0.42 0.14 -0.55 8.47 8.46 2chbG1 MET 37 HA -0.00 0.20 0.67 -0.75 4.52 4.63 2chbG1 MET 37 HB2 -0.00 0.15 0.11 -0.04 2.15 2.37 2chbG1 MET 37 HB3 0.00 -0.07 -0.30 -0.04 2.03 1.62 2chbG1 MET 37 HG2 -0.02 0.13 -0.17 -0.04 2.63 2.53 2chbG1 MET 37 HG3 -0.04 -0.03 -0.36 -0.04 2.56 2.09 2chbG1 MET 37 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.95 2chbG1 ALA 38 H -0.01 0.38 0.31 -0.55 8.40 8.53 2chbG1 ALA 38 HA -0.20 0.30 1.06 -0.75 4.34 4.75 2chbG1 ALA 38 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.37 2chbG1 ILE 39 H -0.26 0.64 0.38 -0.55 8.25 8.46 2chbG1 ILE 39 HA -0.02 0.24 1.09 -0.75 4.18 4.73 2chbG1 ILE 39 HB -0.11 -0.08 0.07 -0.04 1.89 1.73 2chbG1 ILE 39 HG12 -0.02 0.06 -0.04 -0.04 1.49 1.44 2chbG1 ILE 39 HG13 -0.06 -0.09 -0.53 -0.04 1.21 0.49 2chbG1 ILE 39 HG23 -0.04 0.03 -0.12 -0.04 0.93 0.75 2chbG1 ILE 39 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2chbG1 ILE 40 H 0.06 0.62 0.34 -0.55 8.25 8.72 2chbG1 ILE 40 HA -0.06 0.33 1.14 -0.75 4.18 4.84 2chbG1 ILE 40 HB -0.06 0.03 0.09 -0.04 1.89 1.92 2chbG1 ILE 40 HG12 0.18 -0.02 -0.12 -0.04 1.49 1.49 2chbG1 ILE 40 HG13 0.30 -0.07 -0.03 -0.04 1.21 1.37 2chbG1 ILE 40 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 2chbG1 ILE 40 HD13 0.24 -0.01 -0.15 -0.04 0.88 0.92 2chbG1 THR 41 H -0.06 0.41 0.36 -0.55 8.28 8.45 2chbG1 THR 41 HA 0.10 0.39 1.06 -0.75 4.39 5.18 2chbG1 THR 41 HB 0.04 0.12 -0.05 -0.04 4.32 4.38 2chbG1 THR 41 HG23 -0.01 -0.00 -0.27 -0.04 1.22 0.90 2chbG1 PHE 42 H 0.29 0.50 0.16 -0.55 8.34 8.74 2chbG1 PHE 42 HA 0.21 0.10 0.94 -0.75 4.62 5.11 2chbG1 PHE 42 HB2 0.12 -0.02 0.07 -0.04 3.15 3.28 2chbG1 PHE 42 HB3 0.11 -0.03 0.13 -0.04 3.06 3.23 2chbG1 PHE 42 HD2 0.22 0.11 -0.21 -0.04 7.28 7.36 2chbG1 PHE 42 HE2 0.15 0.07 -0.27 -0.04 7.38 7.29 2chbG1 PHE 42 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.16 2chbG1 LYS 43 H 0.23 0.25 0.15 -0.55 8.42 8.51 2chbG1 LYS 43 HA -0.53 0.12 0.44 -0.75 4.32 3.60 2chbG1 LYS 43 HB2 0.10 0.06 0.16 -0.04 1.87 2.15 2chbG1 LYS 43 HB3 0.06 -0.02 0.14 -0.04 1.79 1.93 2chbG1 LYS 43 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.28 2chbG1 LYS 43 HG3 -0.20 0.02 0.07 -0.04 1.46 1.30 2chbG1 LYS 43 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2chbG1 LYS 43 HD3 0.10 0.03 0.03 -0.04 1.68 1.80 2chbG1 LYS 43 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 2chbG1 LYS 43 HE3 0.11 -0.01 0.06 -0.04 2.99 3.11 2chbG1 ASN 44 H 0.08 0.06 -0.17 -0.55 8.53 7.95 2chbG1 ASN 44 HA -0.02 0.12 0.34 -0.75 4.76 4.45 2chbG1 ASN 44 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2chbG1 ASN 44 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 2chbG1 ASN 44 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 2chbG1 ASN 44 HD22 0.04 0.08 0.01 -0.04 7.74 7.83 2chbG1 GLY 45 H -0.01 0.44 -0.69 -0.55 8.43 7.63 2chbG1 GLY 45 HA2 -0.06 0.06 0.27 -0.51 4.01 3.76 2chbG1 GLY 45 HA3 -0.05 0.16 0.73 -0.51 4.01 4.34 2chbG1 ALA 46 H 0.03 0.00 -0.33 -0.55 8.40 7.56 2chbG1 ALA 46 HA -0.18 0.04 0.40 -0.75 4.34 3.85 2chbG1 ALA 46 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.36 2chbG1 THR 47 H -0.46 0.13 0.26 -0.55 8.28 7.67 2chbG1 THR 47 HA -0.17 0.30 1.05 -0.75 4.39 4.81 2chbG1 THR 47 HB -0.23 -0.09 0.16 -0.04 4.32 4.11 2chbG1 THR 47 HG23 -0.09 0.00 -0.10 -0.04 1.22 0.99 2chbG1 PHE 48 H 0.03 0.70 0.42 -0.55 8.34 8.94 2chbG1 PHE 48 HA 0.05 0.26 0.84 -0.75 4.62 5.01 2chbG1 PHE 48 HB2 0.11 -0.07 -0.04 -0.04 3.15 3.11 2chbG1 PHE 48 HB3 0.08 0.03 0.06 -0.04 3.06 3.20 2chbG1 PHE 48 HD2 0.18 0.04 -0.18 -0.04 7.28 7.28 2chbG1 PHE 48 HE2 -0.28 -0.02 -0.19 -0.04 7.38 6.85 2chbG1 PHE 48 HZ -0.60 -0.03 -0.16 -0.04 7.32 6.50 2chbG1 GLN 49 H 0.24 0.53 0.29 -0.55 8.47 8.98 2chbG1 GLN 49 HA 0.08 0.22 1.04 -0.75 4.36 4.94 2chbG1 GLN 49 HB2 0.05 0.08 -0.02 -0.04 2.15 2.22 2chbG1 GLN 49 HB3 0.04 -0.02 -0.16 -0.04 2.02 1.84 2chbG1 GLN 49 HG2 0.12 0.17 -0.40 -0.04 2.40 2.25 2chbG1 GLN 49 HG3 0.14 -0.18 -0.32 -0.04 2.39 1.99 2chbG1 GLN 49 HE21 0.05 -0.06 -0.22 -0.04 6.97 6.70 2chbG1 GLN 49 HE22 0.08 0.61 -0.34 -0.04 7.69 8.00 2chbG1 VAL 50 H 0.06 0.60 0.31 -0.55 8.24 8.66 2chbG1 VAL 50 HA 0.12 0.10 0.87 -0.75 4.13 4.46 2chbG1 VAL 50 HB 0.05 -0.07 0.22 -0.04 2.12 2.27 2chbG1 VAL 50 HG13 0.05 0.07 0.04 -0.04 0.97 1.09 2chbG1 VAL 50 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 2chbG1 GLU 51 H 0.12 0.11 0.00 -0.55 8.60 8.29 2chbG1 GLU 51 HA 0.06 0.05 0.42 -0.75 4.29 4.07 2chbG1 GLU 51 HB2 0.16 -0.03 0.01 -0.04 2.09 2.18 2chbG1 GLU 51 HB3 0.14 0.18 -0.10 -0.04 1.99 2.17 2chbG1 GLU 51 HG2 0.06 0.03 -0.02 -0.04 2.34 2.36 2chbG1 GLU 51 HG3 0.11 -0.04 -0.04 -0.04 2.34 2.33 2chbG1 VAL 52 H 0.04 0.06 0.09 -0.55 8.24 7.88 2chbG1 VAL 52 HA 0.02 0.30 0.47 -0.75 4.13 4.17 2chbG1 VAL 52 HB 0.03 -0.07 0.06 -0.04 2.12 2.09 2chbG1 VAL 52 HG13 0.02 0.05 -0.07 -0.04 0.97 0.93 2chbG1 VAL 52 HG23 0.01 0.04 -0.15 -0.04 0.95 0.80 2chbG1 PRO 53 HA 0.05 -0.01 0.52 -0.51 4.44 4.49 2chbG1 PRO 53 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2chbG1 PRO 53 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2chbG1 PRO 53 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 2chbG1 PRO 53 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 2chbG1 PRO 53 HD2 0.00 0.03 0.25 -0.04 3.68 3.93 2chbG1 PRO 53 HD3 -0.01 0.32 0.28 -0.04 3.65 4.19 2chbG1 GLY 54 H 0.57 0.15 0.19 -0.55 8.43 8.79 2chbG1 GLY 54 HA2 0.04 0.19 0.68 -0.51 4.01 4.41 2chbG1 GLY 54 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2chbG1 SER 55 H -0.03 0.18 0.15 -0.55 8.46 8.22 2chbG1 SER 55 HA -0.01 0.18 0.49 -0.75 4.49 4.39 2chbG1 SER 55 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2chbG1 SER 55 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 2chbG1 GLN 56 H -0.20 0.03 -0.32 -0.55 8.47 7.44 2chbG1 GLN 56 HA -0.15 0.14 0.60 -0.75 4.36 4.20 2chbG1 GLN 56 HB2 -0.29 0.03 0.10 -0.04 2.15 1.95 2chbG1 GLN 56 HB3 -0.22 -0.02 0.04 -0.04 2.02 1.77 2chbG1 GLN 56 HG2 -1.05 0.04 -0.33 -0.04 2.40 1.01 2chbG1 GLN 56 HG3 -0.52 0.02 -0.07 -0.04 2.39 1.78 2chbG1 GLN 56 HE21 -0.11 0.07 -0.05 -0.04 6.97 6.83 2chbG1 GLN 56 HE22 -0.29 0.00 -0.06 -0.04 7.69 7.30 2chbG1 HIS 57 H -0.11 0.35 -0.34 -0.55 8.41 7.76 2chbG1 HIS 57 HA -0.04 0.09 0.77 -0.75 4.63 4.69 2chbG1 HIS 57 HB2 -0.03 0.16 0.14 -0.04 3.26 3.50 2chbG1 HIS 57 HB3 -0.01 0.01 -0.04 -0.04 3.20 3.11 2chbG1 HIS 57 HD2 -0.10 0.03 -0.05 -0.04 6.97 6.80 2chbG1 HIS 57 HE1 -0.06 0.30 -0.15 -0.04 7.75 7.80 2chbG1 ILE 58 H 0.10 0.10 0.15 -0.55 8.25 8.05 2chbG1 ILE 58 HA 0.04 0.23 0.67 -0.75 4.18 4.37 2chbG1 ILE 58 HB 0.04 -0.07 0.16 -0.04 1.89 1.99 2chbG1 ILE 58 HG12 0.09 0.06 0.13 -0.04 1.49 1.72 2chbG1 ILE 58 HG13 0.06 -0.27 -0.07 -0.04 1.21 0.90 2chbG1 ILE 58 HG23 0.04 0.05 -0.01 -0.04 0.93 0.98 2chbG1 ILE 58 HD13 0.07 0.04 0.02 -0.04 0.88 0.97 2chbG1 ASP 59 H 0.03 0.20 0.16 -0.55 8.40 8.25 2chbG1 ASP 59 HA 0.03 0.13 0.40 -0.75 4.63 4.43 2chbG1 ASP 59 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 2chbG1 ASP 59 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2chbG1 SER 60 H 0.04 0.11 -0.18 -0.55 8.46 7.88 2chbG1 SER 60 HA 0.02 0.10 0.46 -0.75 4.49 4.32 2chbG1 SER 60 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2chbG1 SER 60 HB3 0.03 0.03 0.09 -0.04 3.93 4.05 2chbG1 GLN 61 H 0.05 0.39 -0.40 -0.55 8.47 7.96 2chbG1 GLN 61 HA 0.03 0.09 0.53 -0.75 4.36 4.26 2chbG1 GLN 61 HB2 0.07 0.20 0.09 -0.04 2.15 2.47 2chbG1 GLN 61 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2chbG1 GLN 61 HG2 0.10 0.05 0.02 -0.04 2.40 2.54 2chbG1 GLN 61 HG3 0.09 -0.10 -0.00 -0.04 2.39 2.35 2chbG1 GLN 61 HE21 0.20 0.06 0.03 -0.04 6.97 7.22 2chbG1 GLN 61 HE22 0.23 0.03 0.03 -0.04 7.69 7.93 2chbG1 LYS 62 H 0.01 0.37 -0.29 -0.55 8.42 7.95 2chbG1 LYS 62 HA -0.05 0.06 0.37 -0.75 4.32 3.95 2chbG1 LYS 62 HB2 0.00 0.33 0.22 -0.04 1.87 2.38 2chbG1 LYS 62 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 2chbG1 LYS 62 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2chbG1 LYS 62 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 2chbG1 LYS 62 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.52 2chbG1 LYS 62 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2chbG1 LYS 62 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2chbG1 LYS 62 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2chbG1 LYS 63 H 0.00 0.22 -0.10 -0.55 8.42 7.99 2chbG1 LYS 63 HA -0.00 0.06 0.50 -0.75 4.32 4.13 2chbG1 LYS 63 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 2chbG1 LYS 63 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 2chbG1 LYS 63 HG2 0.01 -0.05 -0.18 -0.04 1.46 1.19 2chbG1 LYS 63 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2chbG1 LYS 63 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 2chbG1 LYS 63 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.53 2chbG1 LYS 63 HE2 0.01 -0.07 -0.19 -0.04 2.99 2.69 2chbG1 LYS 63 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2chbG1 ALA 64 H 0.00 0.22 -0.23 -0.55 8.40 7.85 2chbG1 ALA 64 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2chbG1 ALA 64 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 2chbG1 ILE 65 H -0.03 0.57 -0.16 -0.55 8.25 8.07 2chbG1 ILE 65 HA -0.01 0.04 0.46 -0.75 4.18 3.91 2chbG1 ILE 65 HB -0.08 0.14 0.17 -0.04 1.89 2.07 2chbG1 ILE 65 HG12 -0.16 -0.03 0.03 -0.04 1.49 1.29 2chbG1 ILE 65 HG13 -0.13 0.13 0.08 -0.04 1.21 1.24 2chbG1 ILE 65 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2chbG1 ILE 65 HD13 -0.62 -0.01 -0.08 -0.04 0.88 0.12 2chbG1 GLU 66 H -0.01 0.39 -0.13 -0.55 8.60 8.30 2chbG1 GLU 66 HA 0.01 0.05 0.48 -0.75 4.29 4.08 2chbG1 GLU 66 HB2 0.00 0.11 0.18 -0.04 2.09 2.35 2chbG1 GLU 66 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2chbG1 GLU 66 HG2 -0.01 0.21 0.13 -0.04 2.34 2.63 2chbG1 GLU 66 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2chbG1 ARG 67 H 0.01 0.53 -0.05 -0.55 8.46 8.40 2chbG1 ARG 67 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 2chbG1 ARG 67 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2chbG1 ARG 67 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 2chbG1 ARG 67 HG2 0.01 -0.01 -0.21 -0.04 1.67 1.42 2chbG1 ARG 67 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2chbG1 ARG 67 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2chbG1 ARG 67 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2chbG1 MET 68 H 0.02 0.53 -0.31 -0.55 8.47 8.16 2chbG1 MET 68 HA 0.03 -0.04 0.36 -0.75 4.52 4.11 2chbG1 MET 68 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 2chbG1 MET 68 HB3 0.04 0.19 0.16 -0.04 2.03 2.38 2chbG1 MET 68 HG2 0.05 0.07 -0.06 -0.04 2.63 2.65 2chbG1 MET 68 HG3 0.06 -0.04 -0.15 -0.04 2.56 2.39 2chbG1 MET 68 HE3 0.00 -0.01 -0.16 -0.04 2.10 1.90 2chbG1 LYS 69 H 0.04 0.48 -0.20 -0.55 8.42 8.18 2chbG1 LYS 69 HA 0.11 -0.01 0.44 -0.75 4.32 4.11 2chbG1 LYS 69 HB2 0.05 0.15 0.18 -0.04 1.87 2.21 2chbG1 LYS 69 HB3 0.10 -0.06 0.03 -0.04 1.79 1.82 2chbG1 LYS 69 HG2 0.08 -0.09 0.02 -0.04 1.46 1.42 2chbG1 LYS 69 HG3 0.05 0.14 0.06 -0.04 1.46 1.67 2chbG1 LYS 69 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.57 2chbG1 LYS 69 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2chbG1 LYS 69 HE2 0.01 0.11 -0.18 -0.04 2.99 2.89 2chbG1 LYS 69 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2chbG1 ASP 70 H 0.03 0.46 -0.20 -0.55 8.40 8.15 2chbG1 ASP 70 HA 0.00 0.01 0.38 -0.75 4.63 4.27 2chbG1 ASP 70 HB2 0.01 0.21 0.19 -0.04 2.71 3.09 2chbG1 ASP 70 HB3 -0.00 -0.06 -0.04 -0.04 2.70 2.56 2chbG1 THR 71 H 0.02 0.64 -0.08 -0.55 8.28 8.31 2chbG1 THR 71 HA -0.00 0.00 0.42 -0.75 4.39 4.06 2chbG1 THR 71 HB 0.02 0.11 0.15 -0.04 4.32 4.57 2chbG1 THR 71 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.05 2chbG1 LEU 72 H 0.04 0.63 -0.13 -0.55 8.37 8.37 2chbG1 LEU 72 HA 0.05 -0.02 0.31 -0.75 4.35 3.93 2chbG1 LEU 72 HB2 0.17 0.11 0.11 -0.04 1.64 1.99 2chbG1 LEU 72 HB3 0.18 -0.04 -0.04 -0.04 1.64 1.70 2chbG1 LEU 72 HG 0.08 0.25 0.04 -0.04 1.64 1.98 2chbG1 LEU 72 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.88 2chbG1 LEU 72 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.83 2chbG1 ARG 73 H -0.09 0.53 -0.20 -0.55 8.46 8.15 2chbG1 ARG 73 HA -0.78 -0.00 0.35 -0.75 4.34 3.16 2chbG1 ARG 73 HB2 -0.34 0.06 0.12 -0.04 1.90 1.70 2chbG1 ARG 73 HB3 -0.14 0.12 0.14 -0.04 1.80 1.88 2chbG1 ARG 73 HG2 -0.23 -0.05 -0.12 -0.04 1.67 1.24 2chbG1 ARG 73 HG3 -0.38 -0.03 -0.01 -0.04 1.67 1.22 2chbG1 ARG 73 HD2 -0.07 0.03 -0.06 -0.04 3.22 3.08 2chbG1 ARG 73 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.02 2chbG1 ILE 74 H -0.07 0.57 -0.16 -0.55 8.25 8.04 2chbG1 ILE 74 HA -0.07 0.03 0.52 -0.75 4.18 3.91 2chbG1 ILE 74 HB -0.04 0.03 0.08 -0.04 1.89 1.92 2chbG1 ILE 74 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 2chbG1 ILE 74 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.06 2chbG1 ILE 74 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 2chbG1 ILE 74 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.80 2chbG1 ALA 75 H -0.02 0.71 -0.08 -0.55 8.40 8.47 2chbG1 ALA 75 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 2chbG1 ALA 75 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2chbG1 TYR 76 H 0.04 0.67 -0.16 -0.55 8.29 8.29 2chbG1 TYR 76 HA -0.07 -0.02 0.38 -0.75 4.56 4.11 2chbG1 TYR 76 HB2 -0.08 -0.06 0.04 -0.04 3.06 2.91 2chbG1 TYR 76 HB3 -0.24 0.15 0.16 -0.04 2.98 3.02 2chbG1 TYR 76 HD2 -0.12 0.01 -0.14 -0.04 7.15 6.86 2chbG1 TYR 76 HE2 -0.10 0.09 -0.16 -0.04 6.85 6.64 2chbG1 LEU 77 H -0.09 0.54 -0.05 -0.55 8.37 8.21 2chbG1 LEU 77 HA -0.41 0.07 0.55 -0.75 4.35 3.81 2chbG1 LEU 77 HB2 -0.09 0.03 0.11 -0.04 1.64 1.65 2chbG1 LEU 77 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.51 2chbG1 LEU 77 HG 0.01 0.11 0.07 -0.04 1.64 1.80 2chbG1 LEU 77 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 2chbG1 LEU 77 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2chbG1 THR 78 H -0.12 0.43 -0.29 -0.55 8.28 7.75 2chbG1 THR 78 HA -0.09 0.15 0.81 -0.75 4.39 4.51 2chbG1 THR 78 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 2chbG1 THR 78 HG23 -0.05 -0.00 -0.03 -0.04 1.22 1.10 2chbG1 GLU 79 H -0.18 0.26 -0.40 -0.55 8.60 7.74 2chbG1 GLU 79 HA -0.11 0.06 0.32 -0.75 4.29 3.81 2chbG1 GLU 79 HB2 -0.07 0.10 -0.11 -0.04 2.09 1.97 2chbG1 GLU 79 HB3 -0.05 -0.10 0.16 -0.04 1.99 1.95 2chbG1 GLU 79 HG2 -0.20 0.06 0.04 -0.04 2.34 2.19 2chbG1 GLU 79 HG3 -0.22 0.08 -0.23 -0.04 2.34 1.93 2chbG1 ALA 80 H -0.03 0.42 -0.02 -0.55 8.40 8.21 2chbG1 ALA 80 HA -0.00 0.07 0.41 -0.75 4.34 4.06 2chbG1 ALA 80 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 2chbG1 LYS 81 H 0.02 0.13 0.11 -0.55 8.42 8.13 2chbG1 LYS 81 HA 0.08 0.11 0.24 -0.75 4.32 4.00 2chbG1 LYS 81 HB2 0.04 0.05 0.02 -0.04 1.87 1.94 2chbG1 LYS 81 HB3 0.03 -0.00 0.11 -0.04 1.79 1.89 2chbG1 LYS 81 HG2 0.04 -0.05 -0.44 -0.04 1.46 0.97 2chbG1 LYS 81 HG3 0.06 -0.01 -0.45 -0.04 1.46 1.02 2chbG1 LYS 81 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2chbG1 LYS 81 HD3 0.03 0.06 -0.14 -0.04 1.68 1.59 2chbG1 LYS 81 HE2 0.04 0.04 -0.05 -0.04 2.99 2.97 2chbG1 LYS 81 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 2chbG1 VAL 82 H 0.16 0.72 0.27 -0.55 8.24 8.85 2chbG1 VAL 82 HA 0.05 0.07 0.89 -0.75 4.13 4.39 2chbG1 VAL 82 HB 0.12 -0.01 0.04 -0.04 2.12 2.22 2chbG1 VAL 82 HG13 0.39 0.08 0.07 -0.04 0.97 1.47 2chbG1 VAL 82 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 2chbG1 GLU 83 H 0.01 0.50 0.34 -0.55 8.60 8.90 2chbG1 GLU 83 HA -0.01 0.06 0.78 -0.75 4.29 4.38 2chbG1 GLU 83 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.01 2chbG1 GLU 83 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.85 2chbG1 GLU 83 HG2 -0.02 -0.01 -0.27 -0.04 2.34 2.00 2chbG1 GLU 83 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 2chbG1 LYS 84 H -0.04 0.25 0.28 -0.55 8.42 8.36 2chbG1 LYS 84 HA -0.08 0.33 1.11 -0.75 4.32 4.92 2chbG1 LYS 84 HB2 -0.05 -0.11 -0.03 -0.04 1.87 1.65 2chbG1 LYS 84 HB3 -0.06 0.06 -0.10 -0.04 1.79 1.64 2chbG1 LYS 84 HG2 -0.05 0.06 -0.14 -0.04 1.46 1.30 2chbG1 LYS 84 HG3 -0.04 -0.03 -0.36 -0.04 1.46 0.99 2chbG1 LYS 84 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.48 2chbG1 LYS 84 HD3 -0.04 -0.04 -0.13 -0.04 1.68 1.42 2chbG1 LYS 84 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.82 2chbG1 LYS 84 HE3 -0.04 0.03 -0.10 -0.04 2.99 2.85 2chbG1 LEU 85 H -0.11 0.46 0.32 -0.55 8.37 8.49 2chbG1 LEU 85 HA -0.14 0.25 0.95 -0.75 4.35 4.65 2chbG1 LEU 85 HB2 -0.39 -0.01 0.09 -0.04 1.64 1.29 2chbG1 LEU 85 HB3 -0.40 0.05 -0.05 -0.04 1.64 1.20 2chbG1 LEU 85 HG -0.21 -0.04 -0.24 -0.04 1.64 1.10 2chbG1 LEU 85 HD13 -0.77 0.00 -0.14 -0.04 0.93 -0.02 2chbG1 LEU 85 HD23 -0.10 0.01 0.04 -0.04 0.89 0.80 2chbG1 CYS 86 H -0.16 0.59 0.29 -0.55 8.50 8.68 2chbG1 CYS 86 HA -0.14 0.24 0.91 -0.75 4.58 4.83 2chbG1 CYS 86 HB2 -0.16 -0.03 -0.00 -0.04 2.97 2.74 2chbG1 CYS 86 HB3 -0.24 -0.09 0.16 -0.04 2.97 2.75 2chbG1 VAL 87 H -0.12 0.61 0.26 -0.55 8.24 8.44 2chbG1 VAL 87 HA -0.17 0.23 1.08 -0.75 4.13 4.52 2chbG1 VAL 87 HB 0.18 0.06 -0.21 -0.04 2.12 2.10 2chbG1 VAL 87 HG13 -0.18 -0.02 -0.40 -0.04 0.97 0.33 2chbG1 VAL 87 HG23 0.13 0.03 -0.24 -0.04 0.95 0.83 2chbG1 TRP 88 H 0.26 0.65 0.33 -0.55 7.97 8.67 2chbG1 TRP 88 HA 0.01 0.45 0.94 -0.75 4.62 5.27 2chbG1 TRP 88 HB2 0.04 -0.04 0.28 -0.04 3.23 3.47 2chbG1 TRP 88 HB3 0.03 -0.10 0.12 -0.04 3.23 3.24 2chbG1 TRP 88 HD1 0.05 0.13 0.02 -0.04 7.22 7.38 2chbG1 TRP 88 HE1 0.06 0.01 -0.03 -0.04 10.20 10.20 2chbG1 TRP 88 HE3 0.03 0.05 -0.17 -0.04 7.59 7.46 2chbG1 TRP 88 HZ2 -0.20 -0.00 -0.02 -0.04 7.44 7.18 2chbG1 TRP 88 HZ3 0.01 0.17 -0.13 -0.04 7.13 7.14 2chbG1 TRP 88 HH2 -0.07 -0.00 0.02 -0.04 7.19 7.09 2chbG1 ASN 89 H 0.10 0.59 0.18 -0.55 8.53 8.86 2chbG1 ASN 89 HA -0.14 0.21 1.02 -0.75 4.76 5.10 2chbG1 ASN 89 HB2 -0.14 0.01 0.14 -0.04 2.88 2.85 2chbG1 ASN 89 HB3 -0.38 -0.01 -0.08 -0.04 2.79 2.28 2chbG1 ASN 89 HD21 -0.00 0.01 -0.15 -0.04 7.03 6.85 2chbG1 ASN 89 HD22 -0.05 -0.02 -0.11 -0.04 7.74 7.52 2chbG1 ASN 90 H 0.19 0.13 -0.16 -0.55 8.53 8.14 2chbG1 ASN 90 HA 0.09 0.17 0.62 -0.75 4.76 4.88 2chbG1 ASN 90 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 2chbG1 ASN 90 HB3 0.10 -0.04 0.07 -0.04 2.79 2.88 2chbG1 ASN 90 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 2chbG1 ASN 90 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2chbG1 LYS 91 H 0.19 0.17 -0.53 -0.55 8.42 7.69 2chbG1 LYS 91 HA 0.07 0.14 0.71 -0.75 4.32 4.49 2chbG1 LYS 91 HB2 0.18 -0.09 -0.01 -0.04 1.87 1.91 2chbG1 LYS 91 HB3 0.10 0.13 -0.10 -0.04 1.79 1.88 2chbG1 LYS 91 HG2 0.03 -0.09 -0.39 -0.04 1.46 0.97 2chbG1 LYS 91 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 2chbG1 LYS 91 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 2chbG1 LYS 91 HD3 0.02 0.07 0.07 -0.04 1.68 1.80 2chbG1 LYS 91 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2chbG1 LYS 91 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.88 2chbG1 THR 92 H 0.05 0.23 -0.00 -0.55 8.28 8.01 2chbG1 THR 92 HA 0.04 0.03 0.62 -0.75 4.39 4.33 2chbG1 THR 92 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 2chbG1 THR 92 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.05 2chbG1 PRO 93 HA -0.12 0.05 0.32 -0.51 4.44 4.18 2chbG1 PRO 93 HB2 -0.00 0.00 -0.32 -0.04 2.28 1.92 2chbG1 PRO 93 HB3 -0.15 0.10 -0.17 -0.04 2.02 1.77 2chbG1 PRO 93 HG2 -0.04 0.04 -0.09 -0.04 2.03 1.90 2chbG1 PRO 93 HG3 -0.07 0.02 -0.04 -0.04 2.03 1.90 2chbG1 PRO 93 HD2 0.01 0.04 0.14 -0.04 3.68 3.83 2chbG1 PRO 93 HD3 -0.01 0.15 0.21 -0.04 3.65 3.95 2chbG1 HIS 94 H -0.16 0.14 0.17 -0.55 8.41 8.02 2chbG1 HIS 94 HA 0.16 0.20 0.46 -0.75 4.63 4.70 2chbG1 HIS 94 HB2 0.29 -0.01 0.14 -0.04 3.26 3.64 2chbG1 HIS 94 HB3 0.29 -0.02 -0.06 -0.04 3.20 3.37 2chbG1 HIS 94 HD2 0.11 0.32 0.13 -0.04 6.97 7.48 2chbG1 HIS 94 HE1 0.20 -0.03 -0.00 -0.04 7.75 7.88 2chbG1 ALA 95 H 0.35 0.33 0.30 -0.55 8.40 8.84 2chbG1 ALA 95 HA 0.27 0.21 0.87 -0.75 4.34 4.94 2chbG1 ALA 95 HB3 0.32 -0.00 0.07 -0.04 1.41 1.76 2chbG1 ILE 96 H 0.22 0.61 0.37 -0.55 8.25 8.89 2chbG1 ILE 96 HA 0.01 0.04 0.50 -0.75 4.18 3.98 2chbG1 ILE 96 HB 0.11 0.01 0.14 -0.04 1.89 2.11 2chbG1 ILE 96 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.31 2chbG1 ILE 96 HG13 0.17 0.02 0.04 -0.04 1.21 1.40 2chbG1 ILE 96 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2chbG1 ILE 96 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.77 2chbG1 ALA 97 H -0.26 0.75 0.54 -0.55 8.40 8.88 2chbG1 ALA 97 HA -0.15 0.14 0.88 -0.75 4.34 4.46 2chbG1 ALA 97 HB3 -1.36 -0.02 -0.02 -0.04 1.41 -0.02 2chbG1 ALA 98 H -0.19 0.33 0.36 -0.55 8.40 8.35 2chbG1 ALA 98 HA -0.07 0.15 0.59 -0.75 4.34 4.26 2chbG1 ALA 98 HB3 -0.12 0.02 -0.09 -0.04 1.41 1.17 2chbG1 ILE 99 H -0.04 0.29 0.20 -0.55 8.25 8.14 2chbG1 ILE 99 HA -0.06 0.25 1.13 -0.75 4.18 4.74 2chbG1 ILE 99 HB -0.00 -0.01 -0.26 -0.04 1.89 1.58 2chbG1 ILE 99 HG12 0.02 0.05 -0.10 -0.04 1.49 1.41 2chbG1 ILE 99 HG13 -0.01 -0.08 -0.24 -0.04 1.21 0.83 2chbG1 ILE 99 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 2chbG1 ILE 99 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 2chbG1 SER 100 H -0.03 0.68 0.36 -0.55 8.46 8.92 2chbG1 SER 100 HA -0.02 0.20 0.86 -0.75 4.49 4.78 2chbG1 SER 100 HB2 -0.02 0.07 0.11 -0.04 3.95 4.06 2chbG1 SER 100 HB3 -0.03 -0.03 -0.09 -0.04 3.93 3.74 2chbG1 MET 101 H -0.00 0.34 0.20 -0.55 8.47 8.46 2chbG1 MET 101 HA 0.01 0.08 0.94 -0.75 4.52 4.80 2chbG1 MET 101 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2chbG1 MET 101 HB3 0.01 0.13 0.02 -0.04 2.03 2.15 2chbG1 MET 101 HG2 0.03 0.05 -0.08 -0.04 2.63 2.59 2chbG1 MET 101 HG3 0.01 -0.10 -0.31 -0.04 2.56 2.12 2chbG1 MET 101 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.99 2chbG1 ALA 102 H 0.01 0.35 0.15 -0.55 8.40 8.37 2chbG1 ALA 102 HA 0.00 0.18 0.89 -0.75 4.34 4.66 2chbG1 ALA 102 HB3 -0.00 -0.00 -0.09 -0.04 1.41 1.28 2chbG1 ASN 103 H 0.00 0.14 0.08 -0.55 8.53 8.20 2chbG1 ASN 103 HA 0.00 0.05 0.17 -0.75 4.76 4.22 2chbG1 ASN 103 HB2 0.01 0.32 0.59 -0.04 2.88 3.75 2chbG1 ASN 103 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 2chbG1 ASN 103 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2chbG1 ASN 103 HD22 0.01 0.04 0.03 -0.04 7.74 7.77