============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 -9.203 -0.733 0.113 -99.200 -91.000 PHE 30 1.000 -2.453 1.496 2.220 -99.200 -91.000 TYR 33 0.840 3.681 4.089 6.046 -99.200 -91.000 TRP 43 1.040 3.282 1.828 -5.541 -99.200 -91.000 TRP6 43 1.020 2.255 2.126 -3.470 -99.200 -91.000 TYR 45 0.840 -6.855 -2.321 -4.749 -99.200 -91.000 PHE 52 1.000 -3.894 -0.418 -2.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gb1A57 MET 1 HA -0.14 -0.03 0.14 -0.75 4.52 3.75 1gb1A57 MET 1 HB2 -0.01 -0.09 0.06 -0.04 2.15 2.07 1gb1A57 MET 1 HB3 0.02 0.11 0.09 -0.04 2.03 2.21 1gb1A57 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1gb1A57 MET 1 HG3 -0.01 0.01 0.05 -0.04 2.56 2.56 1gb1A57 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1gb1A57 THR 2 H -0.24 0.26 0.07 -0.55 8.28 7.82 1gb1A57 THR 2 HA -0.02 0.18 1.00 -0.75 4.39 4.79 1gb1A57 THR 2 HB -0.04 -0.01 0.04 -0.04 4.32 4.28 1gb1A57 THR 2 HG23 0.04 -0.02 -0.32 -0.04 1.22 0.88 1gb1A57 TYR 3 H 0.40 0.23 0.23 -0.55 8.29 8.60 1gb1A57 TYR 3 HA 0.11 0.41 0.83 -0.75 4.56 5.15 1gb1A57 TYR 3 HB2 0.46 -0.05 -0.06 -0.04 3.06 3.37 1gb1A57 TYR 3 HB3 0.14 -0.10 -0.19 -0.04 2.98 2.79 1gb1A57 TYR 3 HD2 0.19 -0.02 -0.04 -0.04 7.15 7.24 1gb1A57 TYR 3 HE2 0.22 0.04 -0.14 -0.04 6.85 6.93 1gb1A57 LYS 4 H 0.16 0.34 0.31 -0.55 8.42 8.68 1gb1A57 LYS 4 HA 0.08 0.13 0.90 -0.75 4.32 4.68 1gb1A57 LYS 4 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 1gb1A57 LYS 4 HB3 0.00 -0.04 0.21 -0.04 1.79 1.92 1gb1A57 LYS 4 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.29 1gb1A57 LYS 4 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1gb1A57 LYS 4 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 1gb1A57 LYS 4 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.59 1gb1A57 LYS 4 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1gb1A57 LYS 4 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1gb1A57 LEU 5 H -0.18 0.70 0.29 -0.55 8.37 8.64 1gb1A57 LEU 5 HA -0.37 0.08 0.53 -0.75 4.35 3.83 1gb1A57 LEU 5 HB2 -1.95 -0.03 0.05 -0.04 1.64 -0.33 1gb1A57 LEU 5 HB3 -0.45 0.07 0.22 -0.04 1.64 1.44 1gb1A57 LEU 5 HG -0.27 -0.02 -0.39 -0.04 1.64 0.92 1gb1A57 LEU 5 HD13 -0.39 -0.03 -0.21 -0.04 0.93 0.26 1gb1A57 LEU 5 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 1gb1A57 ILE 6 H -0.22 0.10 -0.00 -0.55 8.25 7.57 1gb1A57 ILE 6 HA -0.11 0.25 1.04 -0.75 4.18 4.61 1gb1A57 ILE 6 HB -0.12 -0.12 0.26 -0.04 1.89 1.88 1gb1A57 ILE 6 HG12 -0.08 0.08 -0.24 -0.04 1.49 1.21 1gb1A57 ILE 6 HG13 -0.10 0.29 -0.20 -0.04 1.21 1.17 1gb1A57 ILE 6 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.75 1gb1A57 ILE 6 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1gb1A57 LEU 7 H -0.09 0.49 -0.00 -0.55 8.37 8.22 1gb1A57 LEU 7 HA -0.16 0.06 0.62 -0.75 4.35 4.11 1gb1A57 LEU 7 HB2 -0.03 -0.13 0.07 -0.04 1.64 1.51 1gb1A57 LEU 7 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 1gb1A57 LEU 7 HG -0.09 -0.06 -0.19 -0.04 1.64 1.25 1gb1A57 LEU 7 HD13 0.08 0.00 -0.22 -0.04 0.93 0.76 1gb1A57 LEU 7 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1gb1A57 ASN 8 H -0.15 0.55 0.38 -0.55 8.53 8.77 1gb1A57 ASN 8 HA -0.06 0.21 0.89 -0.75 4.76 5.04 1gb1A57 ASN 8 HB2 -0.11 0.22 0.21 -0.04 2.88 3.15 1gb1A57 ASN 8 HB3 -0.07 -0.08 0.26 -0.04 2.79 2.86 1gb1A57 ASN 8 HD21 -0.08 -0.01 -0.07 -0.04 7.03 6.83 1gb1A57 ASN 8 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.57 1gb1A57 GLY 9 H -0.05 0.04 -0.28 -0.55 8.43 7.58 1gb1A57 GLY 9 HA2 -0.04 -0.23 0.47 -0.51 4.01 3.71 1gb1A57 GLY 9 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 1gb1A57 LYS 10 H -0.02 0.02 0.25 -0.55 8.42 8.12 1gb1A57 LYS 10 HA -0.02 0.14 0.41 -0.75 4.32 4.10 1gb1A57 LYS 10 HB2 -0.01 -0.10 0.23 -0.04 1.87 1.96 1gb1A57 LYS 10 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 1gb1A57 LYS 10 HG2 -0.01 0.03 0.07 -0.04 1.46 1.51 1gb1A57 LYS 10 HG3 -0.02 0.05 0.11 -0.04 1.46 1.56 1gb1A57 LYS 10 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1gb1A57 LYS 10 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.65 1gb1A57 LYS 10 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1gb1A57 LYS 10 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1gb1A57 THR 11 H -0.01 0.03 -0.03 -0.55 8.28 7.73 1gb1A57 THR 11 HA -0.00 0.19 0.66 -0.75 4.39 4.48 1gb1A57 THR 11 HB -0.00 0.03 0.10 -0.04 4.32 4.41 1gb1A57 THR 11 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 1gb1A57 LEU 12 H -0.01 0.05 -0.81 -0.55 8.37 7.06 1gb1A57 LEU 12 HA 0.00 0.16 0.66 -0.75 4.35 4.41 1gb1A57 LEU 12 HB2 0.00 0.07 -0.31 -0.04 1.64 1.36 1gb1A57 LEU 12 HB3 0.00 -0.13 -0.11 -0.04 1.64 1.36 1gb1A57 LEU 12 HG 0.02 -0.03 -0.24 -0.04 1.64 1.35 1gb1A57 LEU 12 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 1gb1A57 LEU 12 HD23 0.03 0.00 -0.19 -0.04 0.89 0.69 1gb1A57 LYS 13 H 0.00 0.23 0.09 -0.55 8.42 8.19 1gb1A57 LYS 13 HA -0.02 0.09 0.69 -0.75 4.32 4.32 1gb1A57 LYS 13 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.77 1gb1A57 LYS 13 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 1gb1A57 LYS 13 HG2 -0.03 0.13 -0.17 -0.04 1.46 1.35 1gb1A57 LYS 13 HG3 -0.02 -0.10 -0.66 -0.04 1.46 0.64 1gb1A57 LYS 13 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 1gb1A57 LYS 13 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 1gb1A57 LYS 13 HE2 -0.01 -0.07 -0.10 -0.04 2.99 2.77 1gb1A57 LYS 13 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.81 1gb1A57 GLY 14 H -0.03 0.39 0.31 -0.55 8.43 8.55 1gb1A57 GLY 14 HA2 -0.01 0.14 0.48 -0.51 4.01 4.11 1gb1A57 GLY 14 HA3 0.01 -0.00 0.38 -0.51 4.01 3.88 1gb1A57 GLU 15 H -0.02 0.23 0.12 -0.55 8.60 8.39 1gb1A57 GLU 15 HA -0.10 -0.04 0.45 -0.75 4.29 3.85 1gb1A57 GLU 15 HB2 -0.05 0.06 0.06 -0.04 2.09 2.12 1gb1A57 GLU 15 HB3 -0.06 0.09 0.25 -0.04 1.99 2.23 1gb1A57 GLU 15 HG2 -0.03 0.01 -0.33 -0.04 2.34 1.95 1gb1A57 GLU 15 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.30 1gb1A57 THR 16 H -0.12 0.22 0.20 -0.55 8.28 8.03 1gb1A57 THR 16 HA -0.03 0.18 0.82 -0.75 4.39 4.60 1gb1A57 THR 16 HB -0.16 0.08 -0.07 -0.04 4.32 4.13 1gb1A57 THR 16 HG23 -0.43 -0.03 -0.09 -0.04 1.22 0.63 1gb1A57 THR 17 H 0.04 0.18 0.20 -0.55 8.28 8.15 1gb1A57 THR 17 HA 0.29 0.23 1.07 -0.75 4.39 5.23 1gb1A57 THR 17 HB 0.10 0.15 -0.02 -0.04 4.32 4.50 1gb1A57 THR 17 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 1gb1A57 THR 18 H 0.37 0.41 0.29 -0.55 8.28 8.81 1gb1A57 THR 18 HA -0.09 0.17 0.87 -0.75 4.39 4.59 1gb1A57 THR 18 HB -0.94 -0.01 -0.17 -0.04 4.32 3.15 1gb1A57 THR 18 HG23 -0.85 -0.02 -0.15 -0.04 1.22 0.16 1gb1A57 GLU 19 H -0.06 0.13 0.14 -0.55 8.60 8.27 1gb1A57 GLU 19 HA 0.01 0.27 0.81 -0.75 4.29 4.63 1gb1A57 GLU 19 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.11 1gb1A57 GLU 19 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.02 1gb1A57 GLU 19 HG2 0.00 0.20 -0.02 -0.04 2.34 2.49 1gb1A57 GLU 19 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 1gb1A57 ALA 20 H 0.10 0.78 0.37 -0.55 8.40 9.10 1gb1A57 ALA 20 HA 0.05 0.07 0.80 -0.75 4.34 4.51 1gb1A57 ALA 20 HB3 0.20 0.03 -0.09 -0.04 1.41 1.50 1gb1A57 VAL 21 H 0.07 0.12 0.13 -0.55 8.24 8.01 1gb1A57 VAL 21 HA 0.08 0.20 0.56 -0.75 4.13 4.21 1gb1A57 VAL 21 HB 0.04 0.06 0.09 -0.04 2.12 2.26 1gb1A57 VAL 21 HG13 0.04 -0.03 0.05 -0.04 0.97 0.99 1gb1A57 VAL 21 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.95 1gb1A57 ASP 22 H 0.12 0.03 -0.12 -0.55 8.40 7.88 1gb1A57 ASP 22 HA 0.15 0.29 0.70 -0.75 4.63 5.02 1gb1A57 ASP 22 HB2 0.06 -0.18 0.12 -0.04 2.71 2.67 1gb1A57 ASP 22 HB3 0.06 0.21 -0.05 -0.04 2.70 2.88 1gb1A57 ALA 23 H 0.09 0.22 0.13 -0.55 8.40 8.30 1gb1A57 ALA 23 HA 0.18 0.17 0.49 -0.75 4.34 4.42 1gb1A57 ALA 23 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1gb1A57 ALA 24 H 0.06 0.11 0.01 -0.55 8.40 8.03 1gb1A57 ALA 24 HA 0.05 0.13 0.37 -0.75 4.34 4.14 1gb1A57 ALA 24 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1gb1A57 THR 25 H 0.03 0.07 -0.27 -0.55 8.28 7.56 1gb1A57 THR 25 HA -0.03 0.11 0.40 -0.75 4.39 4.11 1gb1A57 THR 25 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1gb1A57 THR 25 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1gb1A57 ALA 26 H 0.03 0.12 -0.68 -0.55 8.40 7.33 1gb1A57 ALA 26 HA -0.16 0.04 0.42 -0.75 4.34 3.89 1gb1A57 ALA 26 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 1gb1A57 GLU 27 H 0.01 0.48 -0.23 -0.55 8.60 8.31 1gb1A57 GLU 27 HA -0.20 0.04 0.42 -0.75 4.29 3.79 1gb1A57 GLU 27 HB2 -0.01 0.17 0.21 -0.04 2.09 2.43 1gb1A57 GLU 27 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.84 1gb1A57 GLU 27 HG2 0.50 -0.02 -0.03 -0.04 2.34 2.75 1gb1A57 GLU 27 HG3 0.37 0.16 0.00 -0.04 2.34 2.83 1gb1A57 LYS 28 H -0.11 0.36 -0.07 -0.55 8.42 8.05 1gb1A57 LYS 28 HA -0.23 0.08 0.45 -0.75 4.32 3.87 1gb1A57 LYS 28 HB2 -0.10 0.02 0.03 -0.04 1.87 1.78 1gb1A57 LYS 28 HB3 -0.11 0.00 0.06 -0.04 1.79 1.71 1gb1A57 LYS 28 HG2 -0.07 0.07 0.09 -0.04 1.46 1.51 1gb1A57 LYS 28 HG3 -0.09 0.14 0.04 -0.04 1.46 1.51 1gb1A57 LYS 28 HD2 -0.06 0.02 -0.08 -0.04 1.69 1.54 1gb1A57 LYS 28 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1gb1A57 LYS 28 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 1gb1A57 LYS 28 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.92 1gb1A57 VAL 29 H -0.15 0.34 -0.40 -0.55 8.24 7.48 1gb1A57 VAL 29 HA -0.11 0.06 0.43 -0.75 4.13 3.76 1gb1A57 VAL 29 HB -0.27 -0.00 0.21 -0.04 2.12 2.02 1gb1A57 VAL 29 HG13 -0.37 -0.01 -0.15 -0.04 0.97 0.40 1gb1A57 VAL 29 HG23 -0.11 -0.06 0.01 -0.04 0.95 0.75 1gb1A57 PHE 30 H -0.21 0.49 -0.03 -0.55 8.34 8.03 1gb1A57 PHE 30 HA 0.04 0.02 0.34 -0.75 4.62 4.28 1gb1A57 PHE 30 HB2 -0.18 0.20 0.13 -0.04 3.15 3.26 1gb1A57 PHE 30 HB3 0.28 -0.06 -0.06 -0.04 3.06 3.18 1gb1A57 PHE 30 HD2 -0.46 0.06 0.01 -0.04 7.28 6.85 1gb1A57 PHE 30 HE2 -0.05 0.02 -0.15 -0.04 7.38 7.15 1gb1A57 PHE 30 HZ 0.03 0.02 0.14 -0.04 7.32 7.47 1gb1A57 LYS 31 H -0.14 0.32 -0.58 -0.55 8.42 7.47 1gb1A57 LYS 31 HA 0.14 -0.02 0.35 -0.75 4.32 4.04 1gb1A57 LYS 31 HB2 -0.83 0.18 0.13 -0.04 1.87 1.31 1gb1A57 LYS 31 HB3 -0.25 0.12 0.09 -0.04 1.79 1.70 1gb1A57 LYS 31 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.30 1gb1A57 LYS 31 HG3 -0.55 -0.03 -0.02 -0.04 1.46 0.82 1gb1A57 LYS 31 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.36 1gb1A57 LYS 31 HD3 -0.11 0.05 -0.19 -0.04 1.68 1.39 1gb1A57 LYS 31 HE2 -0.09 -0.02 -0.06 -0.04 2.99 2.77 1gb1A57 LYS 31 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.80 1gb1A57 GLN 32 H -0.02 0.51 -0.31 -0.55 8.47 8.11 1gb1A57 GLN 32 HA 0.01 -0.00 0.39 -0.75 4.36 4.01 1gb1A57 GLN 32 HB2 -0.02 0.01 0.15 -0.04 2.15 2.24 1gb1A57 GLN 32 HB3 0.01 0.19 0.16 -0.04 2.02 2.34 1gb1A57 GLN 32 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.18 1gb1A57 GLN 32 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.40 1gb1A57 GLN 32 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1gb1A57 GLN 32 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 1gb1A57 TYR 33 H 0.22 0.33 -0.47 -0.55 8.29 7.82 1gb1A57 TYR 33 HA 0.05 0.08 0.52 -0.75 4.56 4.45 1gb1A57 TYR 33 HB2 0.07 -0.00 0.05 -0.04 3.06 3.14 1gb1A57 TYR 33 HB3 0.21 0.10 0.20 -0.04 2.98 3.45 1gb1A57 TYR 33 HD2 0.08 0.01 -0.22 -0.04 7.15 6.98 1gb1A57 TYR 33 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.72 1gb1A57 ALA 34 H 0.49 0.63 0.10 -0.55 8.40 9.08 1gb1A57 ALA 34 HA 0.26 -0.04 0.29 -0.75 4.34 4.10 1gb1A57 ALA 34 HB3 0.39 0.04 0.08 -0.04 1.41 1.88 1gb1A57 ASN 35 H 0.13 0.28 -1.07 -0.55 8.53 7.32 1gb1A57 ASN 35 HA 0.06 -0.04 0.47 -0.75 4.76 4.49 1gb1A57 ASN 35 HB2 0.05 0.09 0.04 -0.04 2.88 3.03 1gb1A57 ASN 35 HB3 0.01 0.18 0.08 -0.04 2.79 3.02 1gb1A57 ASN 35 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 1gb1A57 ASN 35 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1gb1A57 ASP 36 H -0.07 0.42 0.04 -0.55 8.40 8.24 1gb1A57 ASP 36 HA -0.07 0.01 0.36 -0.75 4.63 4.18 1gb1A57 ASP 36 HB2 -0.30 0.07 0.14 -0.04 2.71 2.58 1gb1A57 ASP 36 HB3 -0.15 -0.05 0.12 -0.04 2.70 2.57 1gb1A57 ASN 37 H -0.09 0.04 -1.21 -0.55 8.53 6.73 1gb1A57 ASN 37 HA -0.07 0.15 0.78 -0.75 4.76 4.86 1gb1A57 ASN 37 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1gb1A57 ASN 37 HB3 0.00 -0.04 -0.15 -0.04 2.79 2.57 1gb1A57 ASN 37 HD21 0.03 -0.02 -0.13 -0.04 7.03 6.87 1gb1A57 ASN 37 HD22 0.06 -0.02 -0.12 -0.04 7.74 7.62 1gb1A57 GLY 38 H 0.01 0.52 0.16 -0.55 8.43 8.57 1gb1A57 GLY 38 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1gb1A57 GLY 38 HA3 0.01 0.17 0.89 -0.51 4.01 4.57 1gb1A57 VAL 39 H 0.07 0.53 0.15 -0.55 8.24 8.44 1gb1A57 VAL 39 HA 0.03 0.09 0.78 -0.75 4.13 4.27 1gb1A57 VAL 39 HB 0.05 -0.02 0.12 -0.04 2.12 2.22 1gb1A57 VAL 39 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.66 1gb1A57 VAL 39 HG23 0.02 0.03 -0.33 -0.04 0.95 0.63 1gb1A57 ASP 40 H 0.07 0.24 0.02 -0.55 8.40 8.18 1gb1A57 ASP 40 HA 0.34 0.11 0.69 -0.75 4.63 5.02 1gb1A57 ASP 40 HB2 0.11 0.01 0.00 -0.04 2.71 2.79 1gb1A57 ASP 40 HB3 0.18 0.03 -0.03 -0.04 2.70 2.84 1gb1A57 GLY 41 H 0.37 0.16 -0.14 -0.55 8.43 8.28 1gb1A57 GLY 41 HA2 0.12 0.07 0.40 -0.51 4.01 4.09 1gb1A57 GLY 41 HA3 0.07 0.01 0.48 -0.51 4.01 4.05 1gb1A57 GLU 42 H 0.02 0.42 0.20 -0.55 8.60 8.69 1gb1A57 GLU 42 HA 0.18 0.15 0.91 -0.75 4.29 4.78 1gb1A57 GLU 42 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 1gb1A57 GLU 42 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1gb1A57 GLU 42 HG2 0.05 0.01 -0.11 -0.04 2.34 2.26 1gb1A57 GLU 42 HG3 0.02 0.04 0.12 -0.04 2.34 2.47 1gb1A57 TRP 43 H 0.32 0.21 0.21 -0.55 7.97 8.17 1gb1A57 TRP 43 HA 0.06 0.13 1.08 -0.75 4.62 5.13 1gb1A57 TRP 43 HB2 0.08 -0.01 0.11 -0.04 3.23 3.37 1gb1A57 TRP 43 HB3 0.14 0.04 -0.00 -0.04 3.23 3.37 1gb1A57 TRP 43 HD1 0.04 0.03 -0.54 -0.04 7.22 6.71 1gb1A57 TRP 43 HE1 0.03 -0.11 -0.10 -0.04 10.20 9.99 1gb1A57 TRP 43 HE3 0.17 0.04 -0.01 -0.04 7.59 7.75 1gb1A57 TRP 43 HZ2 0.05 0.10 -0.02 -0.04 7.44 7.53 1gb1A57 TRP 43 HZ3 -0.09 -0.04 -0.09 -0.04 7.13 6.86 1gb1A57 TRP 43 HH2 0.08 0.01 -0.52 -0.04 7.19 6.72 1gb1A57 THR 44 H 0.07 0.76 0.47 -0.55 8.28 9.02 1gb1A57 THR 44 HA 0.10 0.16 0.93 -0.75 4.39 4.83 1gb1A57 THR 44 HB -0.01 -0.03 0.03 -0.04 4.32 4.26 1gb1A57 THR 44 HG23 0.00 0.03 -0.21 -0.04 1.22 1.01 1gb1A57 TYR 45 H 0.04 0.24 0.17 -0.55 8.29 8.19 1gb1A57 TYR 45 HA -0.62 0.10 0.86 -0.75 4.56 4.15 1gb1A57 TYR 45 HB2 -0.26 0.05 -0.17 -0.04 3.06 2.64 1gb1A57 TYR 45 HB3 -0.18 -0.00 0.08 -0.04 2.98 2.83 1gb1A57 TYR 45 HD2 -0.23 -0.04 -0.31 -0.04 7.15 6.53 1gb1A57 TYR 45 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.69 1gb1A57 ASP 46 H -0.31 0.38 0.06 -0.55 8.40 7.98 1gb1A57 ASP 46 HA 0.03 0.20 0.92 -0.75 4.63 5.03 1gb1A57 ASP 46 HB2 -0.06 0.12 0.07 -0.04 2.71 2.80 1gb1A57 ASP 46 HB3 -0.03 -0.05 0.35 -0.04 2.70 2.92 1gb1A57 ASP 47 H 0.12 0.36 -0.07 -0.55 8.40 8.26 1gb1A57 ASP 47 HA 0.25 0.04 0.41 -0.75 4.63 4.57 1gb1A57 ASP 47 HB2 -0.14 -0.01 0.06 -0.04 2.71 2.58 1gb1A57 ASP 47 HB3 -0.01 0.06 0.03 -0.04 2.70 2.73 1gb1A57 ALA 48 H 0.05 -0.05 -0.98 -0.55 8.40 6.88 1gb1A57 ALA 48 HA 0.03 0.15 0.54 -0.75 4.34 4.30 1gb1A57 ALA 48 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1gb1A57 THR 49 H 0.05 0.20 -0.08 -0.55 8.28 7.90 1gb1A57 THR 49 HA 0.03 0.21 0.64 -0.75 4.39 4.51 1gb1A57 THR 49 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1gb1A57 THR 49 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1gb1A57 LYS 50 H 0.11 0.06 -0.04 -0.55 8.42 8.00 1gb1A57 LYS 50 HA 0.32 -0.07 0.31 -0.75 4.32 4.13 1gb1A57 LYS 50 HB2 0.03 0.24 -0.06 -0.04 1.87 2.04 1gb1A57 LYS 50 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.88 1gb1A57 LYS 50 HG2 0.10 -0.04 -0.04 -0.04 1.46 1.44 1gb1A57 LYS 50 HG3 0.12 -0.04 -0.12 -0.04 1.46 1.38 1gb1A57 LYS 50 HD2 -0.05 0.06 -0.05 -0.04 1.69 1.61 1gb1A57 LYS 50 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1gb1A57 LYS 50 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 1gb1A57 LYS 50 HE3 0.03 -0.08 -0.39 -0.04 2.99 2.51 1gb1A57 THR 51 H 0.03 0.28 0.04 -0.55 8.28 8.08 1gb1A57 THR 51 HA 0.04 -0.11 1.02 -0.75 4.39 4.59 1gb1A57 THR 51 HB -0.02 -0.14 0.02 -0.04 4.32 4.15 1gb1A57 THR 51 HG23 -0.05 0.10 -0.06 -0.04 1.22 1.17 1gb1A57 PHE 52 H 0.01 0.17 -0.00 -0.55 8.34 7.97 1gb1A57 PHE 52 HA -0.33 -0.03 0.62 -0.75 4.62 4.13 1gb1A57 PHE 52 HB2 -0.56 -0.02 -0.14 -0.04 3.15 2.38 1gb1A57 PHE 52 HB3 -0.48 -0.03 -0.04 -0.04 3.06 2.47 1gb1A57 PHE 52 HD2 -0.15 0.01 -0.01 -0.04 7.28 7.09 1gb1A57 PHE 52 HE2 -0.22 -0.01 -0.08 -0.04 7.38 7.03 1gb1A57 PHE 52 HZ 0.18 -0.00 -0.13 -0.04 7.32 7.33 1gb1A57 THR 53 H 0.03 0.45 0.24 -0.55 8.28 8.45 1gb1A57 THR 53 HA -0.18 -0.05 0.75 -0.75 4.39 4.16 1gb1A57 THR 53 HB -0.10 -0.11 -0.12 -0.04 4.32 3.95 1gb1A57 THR 53 HG23 -0.11 0.04 -0.06 -0.04 1.22 1.05 1gb1A57 VAL 54 H -0.30 0.62 0.32 -0.55 8.24 8.33 1gb1A57 VAL 54 HA -0.51 0.17 1.01 -0.75 4.13 4.04 1gb1A57 VAL 54 HB -1.76 -0.04 -0.11 -0.04 2.12 0.17 1gb1A57 VAL 54 HG13 -0.50 -0.00 -0.10 -0.04 0.97 0.33 1gb1A57 VAL 54 HG23 -1.56 0.02 -0.08 -0.04 0.95 -0.72 1gb1A57 THR 55 H -0.31 0.62 0.23 -0.55 8.28 8.27 1gb1A57 THR 55 HA -0.14 0.02 0.72 -0.75 4.39 4.24 1gb1A57 THR 55 HB -0.08 -0.05 0.05 -0.04 4.32 4.20 1gb1A57 THR 55 HG23 -0.06 0.05 -0.02 -0.04 1.22 1.16 1gb1A57 GLU 56 H -0.08 0.11 -0.14 -0.55 8.60 7.95 1gb1A57 GLU 56 HA -0.02 0.08 0.12 -0.75 4.29 3.72 1gb1A57 GLU 56 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.09 1gb1A57 GLU 56 HB3 -0.01 0.02 0.15 -0.04 1.99 2.10 1gb1A57 GLU 56 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 1gb1A57 GLU 56 HG3 0.01 -0.18 0.01 -0.04 2.34 2.14