============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -3.817 11.024 18.734 -99.200 -91.000 PHE 41 1.000 19.999 -4.972 10.441 -99.200 -91.000 PHE 44 1.000 16.669 -5.337 15.445 -99.200 -91.000 HIS 49 0.900 7.494 -3.213 10.783 -99.200 -91.000 TYR 53 0.840 0.232 -2.047 14.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g80B1 CYS 6 HA 0.05 -0.08 0.23 -0.75 4.58 4.03 3g80B1 CYS 6 HB2 0.02 0.03 0.08 -0.04 2.97 3.06 3g80B1 CYS 6 HB3 0.02 0.05 -0.01 -0.04 2.97 2.99 3g80B1 ALA 7 H 0.06 0.51 0.26 -0.55 8.40 8.69 3g80B1 ALA 7 HA 0.02 0.10 0.78 -0.75 4.34 4.48 3g80B1 ALA 7 HB3 0.03 0.06 0.15 -0.04 1.41 1.61 3g80B1 TYR 8 H 0.16 0.27 0.10 -0.55 8.29 8.27 3g80B1 TYR 8 HA -0.01 0.10 0.44 -0.75 4.56 4.34 3g80B1 TYR 8 HB2 -0.01 0.13 -0.19 -0.04 3.06 2.95 3g80B1 TYR 8 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 3g80B1 TYR 8 HD2 -0.01 -0.00 -0.10 -0.04 7.15 7.00 3g80B1 TYR 8 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 3g80B1 GLU 9 H 0.11 0.14 -0.25 -0.55 8.60 8.05 3g80B1 GLU 9 HA -0.04 0.12 0.50 -0.75 4.29 4.11 3g80B1 GLU 9 HB2 0.02 0.03 -0.03 -0.04 2.09 2.06 3g80B1 GLU 9 HB3 0.08 0.03 0.04 -0.04 1.99 2.10 3g80B1 GLU 9 HG2 0.06 0.00 0.05 -0.04 2.34 2.41 3g80B1 GLU 9 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.27 3g80B1 LEU 10 H 0.00 0.21 -0.38 -0.55 8.37 7.66 3g80B1 LEU 10 HA -0.02 0.04 0.33 -0.75 4.35 3.95 3g80B1 LEU 10 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 3g80B1 LEU 10 HB3 -0.00 0.10 0.13 -0.04 1.64 1.82 3g80B1 LEU 10 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 3g80B1 LEU 10 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 3g80B1 LEU 10 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 3g80B1 ILE 11 H -0.07 0.37 -0.38 -0.55 8.25 7.62 3g80B1 ILE 11 HA -0.06 0.05 0.56 -0.75 4.18 3.99 3g80B1 ILE 11 HB -0.12 0.09 0.16 -0.04 1.89 1.97 3g80B1 ILE 11 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.39 3g80B1 ILE 11 HG13 -0.03 0.00 0.03 -0.04 1.21 1.17 3g80B1 ILE 11 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 3g80B1 ILE 11 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 3g80B1 LYS 12 H -0.21 0.43 -0.19 -0.55 8.42 7.89 3g80B1 LYS 12 HA -0.19 0.01 0.39 -0.75 4.32 3.78 3g80B1 LYS 12 HB2 -0.52 0.12 0.18 -0.04 1.87 1.61 3g80B1 LYS 12 HB3 -0.18 0.00 0.19 -0.04 1.79 1.76 3g80B1 LYS 12 HG2 -0.09 -0.03 -0.12 -0.04 1.46 1.18 3g80B1 LYS 12 HG3 -0.16 -0.03 0.07 -0.04 1.46 1.31 3g80B1 LYS 12 HD2 -0.20 0.02 -0.01 -0.04 1.69 1.46 3g80B1 LYS 12 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 3g80B1 LYS 12 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3g80B1 LYS 12 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 3g80B1 SER 13 H -0.07 0.49 -0.37 -0.55 8.46 7.96 3g80B1 SER 13 HA -0.03 0.05 0.55 -0.75 4.49 4.31 3g80B1 SER 13 HB2 -0.02 -0.10 0.08 -0.04 3.95 3.87 3g80B1 SER 13 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 3g80B1 LEU 14 H -0.04 0.40 -0.39 -0.55 8.37 7.79 3g80B1 LEU 14 HA -0.01 -0.01 0.38 -0.75 4.35 3.95 3g80B1 LEU 14 HB2 -0.03 0.20 0.19 -0.04 1.64 1.96 3g80B1 LEU 14 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.51 3g80B1 LEU 14 HG -0.03 0.24 0.25 -0.04 1.64 2.06 3g80B1 LEU 14 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 3g80B1 LEU 14 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 3g80B1 PRO 15 HA 0.06 -0.00 0.43 -0.51 4.44 4.42 3g80B1 PRO 15 HB2 0.22 0.03 0.00 -0.04 2.28 2.49 3g80B1 PRO 15 HB3 0.14 -0.02 -0.06 -0.04 2.02 2.04 3g80B1 PRO 15 HG2 0.03 0.06 0.03 -0.04 2.03 2.10 3g80B1 PRO 15 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 3g80B1 PRO 15 HD2 -0.04 0.23 -0.15 -0.04 3.68 3.68 3g80B1 PRO 15 HD3 -0.02 0.12 0.06 -0.04 3.65 3.76 3g80B1 ALA 16 H 0.01 0.29 -0.37 -0.55 8.40 7.78 3g80B1 ALA 16 HA -0.04 0.03 0.48 -0.75 4.34 4.05 3g80B1 ALA 16 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3g80B1 LYS 17 H -0.01 0.57 -0.01 -0.55 8.42 8.41 3g80B1 LYS 17 HA -0.02 0.02 0.52 -0.75 4.32 4.09 3g80B1 LYS 17 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 3g80B1 LYS 17 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 3g80B1 LYS 17 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 3g80B1 LYS 17 HG3 -0.01 0.15 0.04 -0.04 1.46 1.60 3g80B1 LYS 17 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 3g80B1 LYS 17 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3g80B1 LYS 17 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3g80B1 LYS 17 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 3g80B1 LEU 18 H -0.01 0.52 -0.06 -0.55 8.37 8.27 3g80B1 LEU 18 HA -0.01 0.03 0.47 -0.75 4.35 4.09 3g80B1 LEU 18 HB2 0.05 0.13 0.15 -0.04 1.64 1.92 3g80B1 LEU 18 HB3 0.03 -0.04 0.04 -0.04 1.64 1.62 3g80B1 LEU 18 HG 0.01 0.15 0.00 -0.04 1.64 1.77 3g80B1 LEU 18 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3g80B1 LEU 18 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3g80B1 GLU 19 H -0.12 0.43 -0.24 -0.55 8.60 8.12 3g80B1 GLU 19 HA -0.57 0.03 0.54 -0.75 4.29 3.54 3g80B1 GLU 19 HB2 -0.45 0.11 0.16 -0.04 2.09 1.87 3g80B1 GLU 19 HB3 -0.23 0.10 0.12 -0.04 1.99 1.95 3g80B1 GLU 19 HG2 -0.33 -0.07 0.04 -0.04 2.34 1.93 3g80B1 GLU 19 HG3 -1.20 -0.02 0.09 -0.04 2.34 1.17 3g80B1 GLN 20 H -0.09 0.44 -0.25 -0.55 8.47 8.02 3g80B1 GLN 20 HA -0.06 0.01 0.45 -0.75 4.36 4.00 3g80B1 GLN 20 HB2 -0.03 0.17 0.18 -0.04 2.15 2.43 3g80B1 GLN 20 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 3g80B1 GLN 20 HG2 -0.04 -0.08 0.06 -0.04 2.40 2.30 3g80B1 GLN 20 HG3 -0.05 0.50 0.22 -0.04 2.39 3.02 3g80B1 GLN 20 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 3g80B1 GLN 20 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.61 3g80B1 LEU 21 H -0.04 0.44 -0.17 -0.55 8.37 8.06 3g80B1 LEU 21 HA 0.00 0.00 0.43 -0.75 4.35 4.04 3g80B1 LEU 21 HB2 -0.01 0.14 0.18 -0.04 1.64 1.92 3g80B1 LEU 21 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 3g80B1 LEU 21 HG -0.00 0.17 0.09 -0.04 1.64 1.86 3g80B1 LEU 21 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3g80B1 LEU 21 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3g80B1 ALA 22 H -0.05 0.49 -0.18 -0.55 8.40 8.12 3g80B1 ALA 22 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 3g80B1 ALA 22 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 3g80B1 GLN 23 H -0.06 0.66 -0.04 -0.55 8.47 8.48 3g80B1 GLN 23 HA -0.01 -0.03 0.35 -0.75 4.36 3.92 3g80B1 GLN 23 HB2 -0.04 0.10 0.19 -0.04 2.15 2.36 3g80B1 GLN 23 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 3g80B1 GLN 23 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.30 3g80B1 GLN 23 HG3 -0.09 0.13 0.14 -0.04 2.39 2.53 3g80B1 GLN 23 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.85 3g80B1 GLN 23 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.58 3g80B1 GLU 24 H -0.01 0.68 -0.08 -0.55 8.60 8.65 3g80B1 GLU 24 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 3g80B1 GLU 24 HB2 0.01 0.10 0.17 -0.04 2.09 2.33 3g80B1 GLU 24 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 3g80B1 GLU 24 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 3g80B1 GLU 24 HG3 -0.01 0.04 0.10 -0.04 2.34 2.43 3g80B1 THR 25 H 0.03 0.58 -0.13 -0.55 8.28 8.22 3g80B1 THR 25 HA 0.06 -0.01 0.46 -0.75 4.39 4.14 3g80B1 THR 25 HB 0.07 0.15 0.22 -0.04 4.32 4.73 3g80B1 THR 25 HG23 0.23 -0.03 -0.12 -0.04 1.22 1.26 3g80B1 GLN 26 H 0.04 0.74 0.05 -0.55 8.47 8.75 3g80B1 GLN 26 HA 0.06 -0.02 0.40 -0.75 4.36 4.04 3g80B1 GLN 26 HB2 0.02 0.07 0.07 -0.04 2.15 2.27 3g80B1 GLN 26 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 3g80B1 GLN 26 HG2 0.03 -0.12 0.09 -0.04 2.40 2.35 3g80B1 GLN 26 HG3 0.02 0.59 0.19 -0.04 2.39 3.15 3g80B1 GLN 26 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.82 3g80B1 GLN 26 HE22 0.00 0.04 -0.13 -0.04 7.69 7.57 3g80B1 ALA 27 H 0.02 0.52 -0.36 -0.55 8.40 8.03 3g80B1 ALA 27 HA 0.02 0.02 0.49 -0.75 4.34 4.11 3g80B1 ALA 27 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3g80B1 THR 28 H 0.02 0.64 0.11 -0.55 8.28 8.50 3g80B1 THR 28 HA 0.02 0.02 0.40 -0.75 4.39 4.07 3g80B1 THR 28 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 3g80B1 THR 28 HG23 0.02 0.14 0.12 -0.04 1.22 1.46 3g80B1 ILE 29 H 0.04 0.48 -0.39 -0.55 8.25 7.83 3g80B1 ILE 29 HA 0.03 -0.00 0.47 -0.75 4.18 3.92 3g80B1 ILE 29 HB 0.05 0.16 0.14 -0.04 1.89 2.20 3g80B1 ILE 29 HG12 0.05 -0.08 0.03 -0.04 1.49 1.44 3g80B1 ILE 29 HG13 0.07 0.14 0.04 -0.04 1.21 1.42 3g80B1 ILE 29 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3g80B1 ILE 29 HD13 0.14 -0.04 -0.07 -0.04 0.88 0.87 3g80B1 GLN 30 H 0.03 0.42 -0.11 -0.55 8.47 8.26 3g80B1 GLN 30 HA 0.02 0.05 0.44 -0.75 4.36 4.11 3g80B1 GLN 30 HB2 0.01 0.12 0.16 -0.04 2.15 2.40 3g80B1 GLN 30 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 3g80B1 GLN 30 HG2 0.02 -0.10 0.07 -0.04 2.40 2.35 3g80B1 GLN 30 HG3 0.03 0.36 0.23 -0.04 2.39 2.97 3g80B1 GLN 30 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 3g80B1 GLN 30 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 3g80B1 THR 31 H 0.01 0.26 -0.61 -0.55 8.28 7.39 3g80B1 THR 31 HA 0.01 0.03 0.47 -0.75 4.39 4.14 3g80B1 THR 31 HB 0.01 -0.09 0.12 -0.04 4.32 4.32 3g80B1 THR 31 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 3g80B1 LEU 32 H 0.01 0.51 -0.54 -0.55 8.37 7.81 3g80B1 LEU 32 HA 0.01 0.04 0.76 -0.75 4.35 4.40 3g80B1 LEU 32 HB2 0.01 0.23 0.25 -0.04 1.64 2.10 3g80B1 LEU 32 HB3 0.01 -0.14 -0.02 -0.04 1.64 1.45 3g80B1 LEU 32 HG 0.01 0.22 0.07 -0.04 1.64 1.90 3g80B1 LEU 32 HD13 0.00 -0.04 0.02 -0.04 0.93 0.88 3g80B1 LEU 32 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3g80B1 MET 33 H 0.00 0.16 0.02 -0.55 8.47 8.11 3g80B1 MET 33 HA 0.01 0.19 0.72 -0.75 4.52 4.69 3g80B1 MET 33 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 3g80B1 MET 33 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 3g80B1 MET 33 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 3g80B1 MET 33 HG3 0.01 0.14 -0.17 -0.04 2.56 2.49 3g80B1 MET 33 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 3g80B1 ILE 34 H 0.01 0.40 0.02 -0.55 8.25 8.13 3g80B1 ILE 34 HA 0.00 0.04 0.63 -0.75 4.18 4.10 3g80B1 ILE 34 HB 0.01 0.07 0.01 -0.04 1.89 1.94 3g80B1 ILE 34 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 3g80B1 ILE 34 HG13 0.01 0.11 -0.24 -0.04 1.21 1.04 3g80B1 ILE 34 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.71 3g80B1 ILE 34 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 3g80B1 ALA 35 H 0.00 0.04 0.17 -0.55 8.40 8.07 3g80B1 ALA 35 HA 0.00 0.24 0.76 -0.75 4.34 4.60 3g80B1 ALA 35 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3g80B1 ASP 36 H 0.00 0.04 0.11 -0.55 8.40 8.00 3g80B1 ASP 36 HA 0.00 0.15 0.44 -0.75 4.63 4.47 3g80B1 ASP 36 HB2 -0.00 0.10 0.18 -0.04 2.71 2.95 3g80B1 ASP 36 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.85 3g80B1 PRO 37 HA 0.01 0.11 0.38 -0.51 4.44 4.43 3g80B1 PRO 37 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 3g80B1 PRO 37 HB3 0.00 0.11 0.16 -0.04 2.02 2.25 3g80B1 PRO 37 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 3g80B1 PRO 37 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 3g80B1 PRO 37 HD2 0.00 -0.02 0.28 -0.04 3.68 3.89 3g80B1 PRO 37 HD3 0.00 0.36 0.31 -0.04 3.65 4.29 3g80B1 ASN 38 H 0.00 0.08 -0.36 -0.55 8.53 7.70 3g80B1 ASN 38 HA 0.00 0.15 0.52 -0.75 4.76 4.68 3g80B1 ASN 38 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.85 3g80B1 ASN 38 HB3 0.00 0.05 0.02 -0.04 2.79 2.83 3g80B1 ASN 38 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 3g80B1 ASN 38 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 3g80B1 VAL 39 H 0.00 0.17 -0.09 -0.55 8.24 7.77 3g80B1 VAL 39 HA -0.00 0.08 0.48 -0.75 4.13 3.93 3g80B1 VAL 39 HB -0.00 0.11 0.11 -0.04 2.12 2.30 3g80B1 VAL 39 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 3g80B1 VAL 39 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 3g80B1 ASN 40 H 0.01 0.47 -0.20 -0.55 8.53 8.27 3g80B1 ASN 40 HA 0.02 0.04 0.35 -0.75 4.76 4.42 3g80B1 ASN 40 HB2 0.01 0.05 -0.01 -0.04 2.88 2.89 3g80B1 ASN 40 HB3 0.02 0.01 -0.01 -0.04 2.79 2.77 3g80B1 ASN 40 HD21 0.01 -0.05 -0.87 -0.04 7.03 6.08 3g80B1 ASN 40 HD22 0.01 -0.03 -0.69 -0.04 7.74 6.98 3g80B1 LYS 41 H 0.01 0.25 -0.55 -0.55 8.42 7.58 3g80B1 LYS 41 HA 0.02 0.08 0.55 -0.75 4.32 4.21 3g80B1 LYS 41 HB2 0.01 0.12 0.16 -0.04 1.87 2.12 3g80B1 LYS 41 HB3 0.01 0.09 0.15 -0.04 1.79 2.00 3g80B1 LYS 41 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.35 3g80B1 LYS 41 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 3g80B1 LYS 41 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3g80B1 LYS 41 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 3g80B1 LYS 41 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3g80B1 LYS 41 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 3g80B1 ASP 42 H 0.02 0.39 -0.13 -0.55 8.40 8.13 3g80B1 ASP 42 HA 0.03 0.04 0.44 -0.75 4.63 4.38 3g80B1 ASP 42 HB2 0.00 0.13 0.26 -0.04 2.71 3.06 3g80B1 ASP 42 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 3g80B1 LEU 43 H 0.03 0.64 -0.02 -0.55 8.37 8.47 3g80B1 LEU 43 HA 0.10 0.03 0.44 -0.75 4.35 4.17 3g80B1 LEU 43 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 3g80B1 LEU 43 HB3 0.07 -0.00 0.01 -0.04 1.64 1.68 3g80B1 LEU 43 HG 0.01 0.15 0.05 -0.04 1.64 1.80 3g80B1 LEU 43 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 3g80B1 LEU 43 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3g80B1 ARG 44 H 0.06 0.41 -0.38 -0.55 8.46 7.99 3g80B1 ARG 44 HA 0.06 0.03 0.49 -0.75 4.34 4.16 3g80B1 ARG 44 HB2 0.04 0.19 0.19 -0.04 1.90 2.27 3g80B1 ARG 44 HB3 0.04 0.11 0.14 -0.04 1.80 2.04 3g80B1 ARG 44 HG2 0.03 -0.07 -0.00 -0.04 1.67 1.59 3g80B1 ARG 44 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 3g80B1 ARG 44 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3g80B1 ARG 44 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 3g80B1 ALA 45 H 0.08 0.44 -0.30 -0.55 8.40 8.07 3g80B1 ALA 45 HA 0.07 0.02 0.52 -0.75 4.34 4.19 3g80B1 ALA 45 HB3 0.07 0.06 0.14 -0.04 1.41 1.64 3g80B1 PHE 46 H 0.23 0.33 -0.30 -0.55 8.34 8.05 3g80B1 PHE 46 HA 0.11 0.06 0.59 -0.75 4.62 4.63 3g80B1 PHE 46 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 3g80B1 PHE 46 HB3 0.05 0.15 0.15 -0.04 3.06 3.36 3g80B1 PHE 46 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.22 3g80B1 PHE 46 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 3g80B1 PHE 46 HZ 0.09 0.00 -0.02 -0.04 7.32 7.35 3g80B1 CYS 47 H 0.14 0.48 -0.09 -0.55 8.50 8.48 3g80B1 CYS 47 HA -0.05 0.05 0.50 -0.75 4.58 4.33 3g80B1 CYS 47 HB2 0.05 0.10 0.19 -0.04 2.97 3.28 3g80B1 CYS 47 HB3 0.02 -0.04 0.03 -0.04 2.97 2.95 3g80B1 GLU 48 H 0.04 0.47 -0.23 -0.55 8.60 8.32 3g80B1 GLU 48 HA -0.03 0.02 0.44 -0.75 4.29 3.97 3g80B1 GLU 48 HB2 0.04 0.12 0.19 -0.04 2.09 2.41 3g80B1 GLU 48 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3g80B1 GLU 48 HG2 0.00 -0.06 0.06 -0.04 2.34 2.29 3g80B1 GLU 48 HG3 0.02 0.18 0.13 -0.04 2.34 2.62 3g80B1 PHE 49 H 0.09 0.45 -0.26 -0.55 8.34 8.07 3g80B1 PHE 49 HA -0.09 -0.01 0.39 -0.75 4.62 4.16 3g80B1 PHE 49 HB2 -0.06 0.03 0.16 -0.04 3.15 3.23 3g80B1 PHE 49 HB3 -0.24 0.16 0.22 -0.04 3.06 3.15 3g80B1 PHE 49 HD2 -0.33 0.05 -0.03 -0.04 7.28 6.93 3g80B1 PHE 49 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.25 3g80B1 PHE 49 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3g80B1 LEU 50 H -0.22 0.41 -0.36 -0.55 8.37 7.66 3g80B1 LEU 50 HA -0.49 0.03 0.54 -0.75 4.35 3.68 3g80B1 LEU 50 HB2 -0.15 0.13 0.21 -0.04 1.64 1.79 3g80B1 LEU 50 HB3 -0.12 -0.09 0.09 -0.04 1.64 1.49 3g80B1 LEU 50 HG -0.71 0.26 0.08 -0.04 1.64 1.23 3g80B1 LEU 50 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 3g80B1 LEU 50 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.66 3g80B1 THR 51 H -0.15 0.51 -0.11 -0.55 8.28 7.99 3g80B1 THR 51 HA -0.03 0.05 0.59 -0.75 4.39 4.25 3g80B1 THR 51 HB -0.01 -0.05 0.10 -0.04 4.32 4.33 3g80B1 THR 51 HG23 -0.02 0.07 0.11 -0.04 1.22 1.34 3g80B1 VAL 52 H -0.24 0.67 -0.01 -0.55 8.24 8.11 3g80B1 VAL 52 HA -0.23 0.02 0.44 -0.75 4.13 3.60 3g80B1 VAL 52 HB -0.21 0.10 0.11 -0.04 2.12 2.08 3g80B1 VAL 52 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 3g80B1 VAL 52 HG23 -0.09 0.05 0.02 -0.04 0.95 0.89 3g80B1 GLN 53 H -0.44 0.37 -0.45 -0.55 8.47 7.40 3g80B1 GLN 53 HA -0.28 0.01 0.43 -0.75 4.36 3.77 3g80B1 GLN 53 HB2 -0.90 0.16 0.18 -0.04 2.15 1.55 3g80B1 GLN 53 HB3 -0.35 0.19 0.20 -0.04 2.02 2.02 3g80B1 GLN 53 HG2 -0.12 -0.05 -0.20 -0.04 2.40 1.99 3g80B1 GLN 53 HG3 -0.19 -0.05 0.05 -0.04 2.39 2.16 3g80B1 GLN 53 HE21 0.13 -0.01 -0.01 -0.04 6.97 7.04 3g80B1 GLN 53 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 3g80B1 HIS 54 H -0.20 0.45 -0.13 -0.55 8.41 7.98 3g80B1 HIS 54 HA -0.05 0.04 0.62 -0.75 4.63 4.48 3g80B1 HIS 54 HB2 -0.04 0.05 0.11 -0.04 3.26 3.35 3g80B1 HIS 54 HB3 -0.08 0.04 -0.12 -0.04 3.20 3.00 3g80B1 HIS 54 HD2 -0.09 -0.07 -0.22 -0.04 6.97 6.55 3g80B1 HIS 54 HE1 -0.08 -0.05 0.07 -0.04 7.75 7.65 3g80B1 GLN 55 H -0.40 0.38 -0.38 -0.55 8.47 7.52 3g80B1 GLN 55 HA -0.07 0.05 0.54 -0.75 4.36 4.12 3g80B1 GLN 55 HB2 -0.19 0.11 0.12 -0.04 2.15 2.15 3g80B1 GLN 55 HB3 -0.13 -0.05 0.07 -0.04 2.02 1.87 3g80B1 GLN 55 HG2 -0.34 -0.07 0.02 -0.04 2.40 1.97 3g80B1 GLN 55 HG3 -0.67 0.54 0.16 -0.04 2.39 2.38 3g80B1 GLN 55 HE21 -0.12 -0.02 -0.03 -0.04 6.97 6.75 3g80B1 GLN 55 HE22 -0.17 -0.01 -0.02 -0.04 7.69 7.46 3g80B1 ARG 56 H -0.10 0.44 -0.18 -0.55 8.46 8.07 3g80B1 ARG 56 HA -0.01 0.05 0.55 -0.75 4.34 4.17 3g80B1 ARG 56 HB2 -0.06 0.16 0.20 -0.04 1.90 2.16 3g80B1 ARG 56 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 3g80B1 ARG 56 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.58 3g80B1 ARG 56 HG3 -0.08 0.23 0.08 -0.04 1.67 1.87 3g80B1 ARG 56 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3g80B1 ARG 56 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 3g80B1 ALA 57 H 0.00 0.37 -0.14 -0.55 8.40 8.08 3g80B1 ALA 57 HA 0.00 0.03 0.44 -0.75 4.34 4.06 3g80B1 ALA 57 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3g80B1 TYR 58 H 0.16 0.46 -0.25 -0.55 8.29 8.12 3g80B1 TYR 58 HA -0.01 -0.00 0.45 -0.75 4.56 4.24 3g80B1 TYR 58 HB2 0.04 0.13 0.21 -0.04 3.06 3.40 3g80B1 TYR 58 HB3 -0.01 0.16 0.22 -0.04 2.98 3.30 3g80B1 TYR 58 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 3g80B1 TYR 58 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3g80B1 ARG 59 H 0.14 0.51 -0.19 -0.55 8.46 8.37 3g80B1 ARG 59 HA -0.02 0.01 0.39 -0.75 4.34 3.96 3g80B1 ARG 59 HB2 0.02 0.08 0.15 -0.04 1.90 2.12 3g80B1 ARG 59 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 3g80B1 ARG 59 HG2 0.15 -0.07 0.05 -0.04 1.67 1.76 3g80B1 ARG 59 HG3 0.10 0.38 0.17 -0.04 1.67 2.27 3g80B1 ARG 59 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3g80B1 ARG 59 HD3 0.03 -0.03 0.02 -0.04 3.22 3.19 3g80B1 ALA 60 H -0.01 0.56 -0.16 -0.55 8.40 8.25 3g80B1 ALA 60 HA -0.02 0.01 0.44 -0.75 4.34 4.01 3g80B1 ALA 60 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 3g80B1 THR 61 H -0.06 0.77 0.03 -0.55 8.28 8.48 3g80B1 THR 61 HA -0.07 -0.00 0.41 -0.75 4.39 3.98 3g80B1 THR 61 HB -0.11 -0.01 0.04 -0.04 4.32 4.20 3g80B1 THR 61 HG23 -0.05 0.10 0.13 -0.04 1.22 1.36 3g80B1 ASN 62 H -0.20 0.56 -0.09 -0.55 8.53 8.26 3g80B1 ASN 62 HA -0.14 -0.00 0.41 -0.75 4.76 4.28 3g80B1 ASN 62 HB2 -0.28 0.13 0.13 -0.04 2.88 2.81 3g80B1 ASN 62 HB3 -0.18 -0.05 0.02 -0.04 2.79 2.53 3g80B1 ASN 62 HD21 -1.14 -0.10 0.05 -0.04 7.03 5.80 3g80B1 ASN 62 HD22 -1.19 0.21 0.02 -0.04 7.74 6.74 3g80B1 SER 63 H -0.08 0.54 -0.23 -0.55 8.46 8.15 3g80B1 SER 63 HA -0.03 -0.00 0.44 -0.75 4.49 4.14 3g80B1 SER 63 HB2 -0.03 0.13 0.16 -0.04 3.95 4.17 3g80B1 SER 63 HB3 -0.02 -0.09 0.03 -0.04 3.93 3.81 3g80B1 LEU 64 H -0.05 0.42 -0.27 -0.55 8.37 7.93 3g80B1 LEU 64 HA -0.01 0.03 0.63 -0.75 4.35 4.24 3g80B1 LEU 64 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 3g80B1 LEU 64 HB3 -0.04 0.15 0.25 -0.04 1.64 1.95 3g80B1 LEU 64 HG -0.01 -0.02 -0.21 -0.04 1.64 1.37 3g80B1 LEU 64 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3g80B1 LEU 64 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3g80B1 LEU 65 H -0.05 0.77 0.14 -0.55 8.37 8.68 3g80B1 LEU 65 HA 0.05 0.00 0.32 -0.75 4.35 3.96 3g80B1 LEU 65 HB2 -0.08 0.06 0.07 -0.04 1.64 1.64 3g80B1 LEU 65 HB3 0.01 -0.06 0.08 -0.04 1.64 1.64 3g80B1 LEU 65 HG -0.13 0.16 0.06 -0.04 1.64 1.69 3g80B1 LEU 65 HD13 -0.46 -0.02 -0.03 -0.04 0.93 0.38 3g80B1 LEU 65 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.70 3g80B1 ILE 66 H -0.01 0.30 -0.61 -0.55 8.25 7.38 3g80B1 ILE 66 HA 0.02 0.06 0.51 -0.75 4.18 4.01 3g80B1 ILE 66 HB -0.02 0.13 0.09 -0.04 1.89 2.05 3g80B1 ILE 66 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 3g80B1 ILE 66 HG13 0.00 -0.02 0.10 -0.04 1.21 1.24 3g80B1 ILE 66 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 3g80B1 ILE 66 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 3g80B1 LYS 67 H 0.01 0.47 -0.24 -0.55 8.42 8.11 3g80B1 LYS 67 HA 0.01 0.11 0.64 -0.75 4.32 4.33 3g80B1 LYS 67 HB2 0.01 -0.05 0.21 -0.04 1.87 2.00 3g80B1 LYS 67 HB3 0.01 -0.10 0.12 -0.04 1.79 1.77 3g80B1 LYS 67 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 3g80B1 LYS 67 HG3 -0.00 0.28 0.23 -0.04 1.46 1.93 3g80B1 LYS 67 HD2 0.00 -0.06 0.09 -0.04 1.69 1.67 3g80B1 LYS 67 HD3 0.00 -0.07 0.06 -0.04 1.68 1.63 3g80B1 LYS 67 HE2 -0.00 0.01 0.06 -0.04 2.99 3.01 3g80B1 LYS 67 HE3 -0.01 0.11 0.07 -0.04 2.99 3.13 3g80B1 PRO 68 HA 0.01 0.09 0.43 -0.51 4.44 4.45 3g80B1 PRO 68 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 3g80B1 PRO 68 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 3g80B1 PRO 68 HG2 0.00 -0.10 0.16 -0.04 2.03 2.04 3g80B1 PRO 68 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 3g80B1 PRO 68 HD2 0.00 0.06 0.33 -0.04 3.68 4.03 3g80B1 PRO 68 HD3 0.00 0.32 0.30 -0.04 3.65 4.23 3g80B1 ARG 69 H 0.00 0.16 -0.07 -0.55 8.46 7.99 3g80B1 ARG 69 HA -0.00 0.08 0.36 -0.75 4.34 4.03 3g80B1 ARG 69 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 3g80B1 ARG 69 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 3g80B1 ARG 69 HG2 -0.00 0.03 0.04 -0.04 1.67 1.69 3g80B1 ARG 69 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 3g80B1 ARG 69 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 3g80B1 ARG 69 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 3g80B1 VAL 70 H 0.01 0.12 -0.38 -0.55 8.24 7.44 3g80B1 VAL 70 HA 0.02 0.05 0.44 -0.75 4.13 3.88 3g80B1 VAL 70 HB 0.03 0.28 0.12 -0.04 2.12 2.51 3g80B1 VAL 70 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 3g80B1 VAL 70 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 3g80B1 ALA 71 H 0.04 0.58 -0.02 -0.55 8.40 8.46 3g80B1 ALA 71 HA 0.20 0.00 0.43 -0.75 4.34 4.22 3g80B1 ALA 71 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 3g80B1 ALA 72 H -0.01 0.62 -0.13 -0.55 8.40 8.34 3g80B1 ALA 72 HA -0.07 -0.09 0.27 -0.75 4.34 3.70 3g80B1 ALA 72 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.36 3g80B1 ALA 73 H 0.01 0.34 -0.37 -0.55 8.40 7.83 3g80B1 ALA 73 HA 0.00 0.03 0.48 -0.75 4.34 4.10 3g80B1 ALA 73 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3g80B1 LEU 74 H 0.05 0.51 -0.05 -0.55 8.37 8.34 3g80B1 LEU 74 HA 0.05 0.01 0.47 -0.75 4.35 4.13 3g80B1 LEU 74 HB2 0.24 0.09 0.12 -0.04 1.64 2.05 3g80B1 LEU 74 HB3 0.16 -0.20 -0.03 -0.04 1.64 1.54 3g80B1 LEU 74 HG 0.06 0.19 0.08 -0.04 1.64 1.93 3g80B1 LEU 74 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.84 3g80B1 LEU 74 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3g80B1 ARG 75 H -0.02 0.30 -0.41 -0.55 8.46 7.78 3g80B1 ARG 75 HA -0.02 0.05 0.75 -0.75 4.34 4.37 3g80B1 ARG 75 HB2 -0.12 0.02 0.12 -0.04 1.90 1.88 3g80B1 ARG 75 HB3 -0.11 0.09 0.18 -0.04 1.80 1.91 3g80B1 ARG 75 HG2 -0.35 -0.06 0.05 -0.04 1.67 1.27 3g80B1 ARG 75 HG3 -0.50 -0.02 -0.02 -0.04 1.67 1.08 3g80B1 ARG 75 HD2 -0.32 0.01 -0.17 -0.04 3.22 2.70 3g80B1 ARG 75 HD3 -0.27 0.05 -0.01 -0.04 3.22 2.95 3g80B1 GLY 76 H -0.04 0.16 0.13 -0.55 8.43 8.14 3g80B1 GLY 76 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 3g80B1 GLY 76 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 3g80B1 GLU 77 H -0.03 0.44 -1.31 -0.55 8.60 7.16 3g80B1 GLU 77 HA -0.02 0.25 0.27 -0.75 4.29 4.04 3g80B1 GLU 77 HB2 -0.01 0.10 -0.27 -0.04 2.09 1.87 3g80B1 GLU 77 HB3 -0.01 -0.08 0.31 -0.04 1.99 2.16 3g80B1 GLU 77 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3g80B1 GLU 77 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 3g80B1 GLU 78 H -0.06 0.10 -0.25 -0.55 8.60 7.85