============================================================================= 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 -9.256 -0.755 0.228 -99.200 -91.000 PHE 30 1.000 -2.488 1.552 2.207 -99.200 -91.000 TYR 33 0.840 3.487 4.035 6.162 -99.200 -91.000 TRP 43 1.040 3.204 1.747 -5.542 -99.200 -91.000 TRP6 43 1.020 2.200 2.059 -3.462 -99.200 -91.000 TYR 45 0.840 -6.866 -2.353 -4.585 -99.200 -91.000 PHE 52 1.000 -3.889 -0.468 -2.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gb1A9 MET 1 HA -0.10 -0.08 0.21 -0.75 4.52 3.79 1gb1A9 MET 1 HB2 -0.08 -0.02 0.03 -0.04 2.15 2.04 1gb1A9 MET 1 HB3 -0.46 -0.04 -0.17 -0.04 2.03 1.32 1gb1A9 MET 1 HG2 -0.10 -0.00 -0.03 -0.04 2.63 2.46 1gb1A9 MET 1 HG3 -0.16 0.02 0.02 -0.04 2.56 2.40 1gb1A9 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1gb1A9 THR 2 H -0.16 0.11 0.09 -0.55 8.28 7.77 1gb1A9 THR 2 HA -0.06 0.20 0.97 -0.75 4.39 4.73 1gb1A9 THR 2 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 1gb1A9 THR 2 HG23 0.04 -0.01 -0.30 -0.04 1.22 0.91 1gb1A9 TYR 3 H 0.33 0.23 0.26 -0.55 8.29 8.56 1gb1A9 TYR 3 HA 0.11 0.39 0.74 -0.75 4.56 5.05 1gb1A9 TYR 3 HB2 0.46 -0.07 -0.05 -0.04 3.06 3.36 1gb1A9 TYR 3 HB3 0.14 -0.13 -0.17 -0.04 2.98 2.78 1gb1A9 TYR 3 HD2 0.20 -0.05 -0.02 -0.04 7.15 7.23 1gb1A9 TYR 3 HE2 0.21 0.02 -0.06 -0.04 6.85 6.97 1gb1A9 LYS 4 H 0.18 0.18 0.27 -0.55 8.42 8.49 1gb1A9 LYS 4 HA 0.09 0.28 1.19 -0.75 4.32 5.13 1gb1A9 LYS 4 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 1gb1A9 LYS 4 HB3 0.01 -0.06 0.27 -0.04 1.79 1.96 1gb1A9 LYS 4 HG2 -0.03 -0.00 -0.09 -0.04 1.46 1.30 1gb1A9 LYS 4 HG3 -0.00 0.19 0.06 -0.04 1.46 1.66 1gb1A9 LYS 4 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1gb1A9 LYS 4 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1gb1A9 LYS 4 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1gb1A9 LYS 4 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1gb1A9 LEU 5 H -0.18 0.55 0.31 -0.55 8.37 8.50 1gb1A9 LEU 5 HA -0.36 0.04 0.43 -0.75 4.35 3.71 1gb1A9 LEU 5 HB2 -1.92 -0.03 -0.04 -0.04 1.64 -0.39 1gb1A9 LEU 5 HB3 -0.44 -0.03 0.01 -0.04 1.64 1.14 1gb1A9 LEU 5 HG -0.26 -0.00 -0.43 -0.04 1.64 0.91 1gb1A9 LEU 5 HD13 -0.39 -0.03 -0.22 -0.04 0.93 0.25 1gb1A9 LEU 5 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 1gb1A9 ILE 6 H -0.22 0.06 -0.05 -0.55 8.25 7.49 1gb1A9 ILE 6 HA -0.11 0.23 1.02 -0.75 4.18 4.57 1gb1A9 ILE 6 HB -0.11 -0.03 0.29 -0.04 1.89 1.99 1gb1A9 ILE 6 HG12 -0.06 0.03 0.04 -0.04 1.49 1.45 1gb1A9 ILE 6 HG13 -0.08 0.09 -0.40 -0.04 1.21 0.77 1gb1A9 ILE 6 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1gb1A9 ILE 6 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.72 1gb1A9 LEU 7 H -0.09 0.46 -0.02 -0.55 8.37 8.18 1gb1A9 LEU 7 HA -0.17 0.06 0.62 -0.75 4.35 4.11 1gb1A9 LEU 7 HB2 -0.02 -0.11 0.12 -0.04 1.64 1.59 1gb1A9 LEU 7 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 1gb1A9 LEU 7 HG -0.09 -0.08 -0.22 -0.04 1.64 1.20 1gb1A9 LEU 7 HD13 0.07 0.01 -0.28 -0.04 0.93 0.69 1gb1A9 LEU 7 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 1gb1A9 ASN 8 H -0.15 0.61 0.41 -0.55 8.53 8.85 1gb1A9 ASN 8 HA -0.06 0.20 0.87 -0.75 4.76 5.02 1gb1A9 ASN 8 HB2 -0.11 0.22 0.22 -0.04 2.88 3.16 1gb1A9 ASN 8 HB3 -0.07 -0.12 0.26 -0.04 2.79 2.82 1gb1A9 ASN 8 HD21 -0.08 -0.01 -0.06 -0.04 7.03 6.84 1gb1A9 ASN 8 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.58 1gb1A9 GLY 9 H -0.05 0.05 -0.32 -0.55 8.43 7.56 1gb1A9 GLY 9 HA2 -0.04 -0.25 0.41 -0.51 4.01 3.62 1gb1A9 GLY 9 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 1gb1A9 LYS 10 H -0.02 0.04 0.22 -0.55 8.42 8.11 1gb1A9 LYS 10 HA -0.02 0.13 0.43 -0.75 4.32 4.11 1gb1A9 LYS 10 HB2 -0.01 0.00 0.19 -0.04 1.87 2.01 1gb1A9 LYS 10 HB3 -0.01 -0.09 0.20 -0.04 1.79 1.86 1gb1A9 LYS 10 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1gb1A9 LYS 10 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.28 1gb1A9 LYS 10 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 1gb1A9 LYS 10 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1gb1A9 LYS 10 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1gb1A9 LYS 10 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1gb1A9 THR 11 H -0.01 0.07 0.00 -0.55 8.28 7.79 1gb1A9 THR 11 HA -0.01 0.19 0.66 -0.75 4.39 4.48 1gb1A9 THR 11 HB -0.00 0.02 0.16 -0.04 4.32 4.45 1gb1A9 THR 11 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.16 1gb1A9 LEU 12 H -0.01 0.11 -0.87 -0.55 8.37 7.05 1gb1A9 LEU 12 HA -0.00 0.12 0.60 -0.75 4.35 4.32 1gb1A9 LEU 12 HB2 0.00 0.06 -0.32 -0.04 1.64 1.34 1gb1A9 LEU 12 HB3 0.00 -0.10 -0.11 -0.04 1.64 1.40 1gb1A9 LEU 12 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1gb1A9 LEU 12 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1gb1A9 LEU 12 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 1gb1A9 LYS 13 H -0.00 0.22 0.13 -0.55 8.42 8.21 1gb1A9 LYS 13 HA -0.02 0.14 0.84 -0.75 4.32 4.53 1gb1A9 LYS 13 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1gb1A9 LYS 13 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 1gb1A9 LYS 13 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.37 1gb1A9 LYS 13 HG3 -0.02 0.28 -0.49 -0.04 1.46 1.18 1gb1A9 LYS 13 HD2 -0.01 -0.09 -0.22 -0.04 1.69 1.33 1gb1A9 LYS 13 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 1gb1A9 LYS 13 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.87 1gb1A9 LYS 13 HE3 -0.01 0.17 -0.10 -0.04 2.99 3.01 1gb1A9 GLY 14 H -0.03 0.52 0.36 -0.55 8.43 8.74 1gb1A9 GLY 14 HA2 0.00 0.15 0.55 -0.51 4.01 4.20 1gb1A9 GLY 14 HA3 0.03 0.00 0.33 -0.51 4.01 3.86 1gb1A9 GLU 15 H -0.01 0.25 0.16 -0.55 8.60 8.46 1gb1A9 GLU 15 HA -0.08 0.01 0.47 -0.75 4.29 3.93 1gb1A9 GLU 15 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1gb1A9 GLU 15 HB3 -0.05 0.11 0.21 -0.04 1.99 2.22 1gb1A9 GLU 15 HG2 -0.02 -0.07 -0.39 -0.04 2.34 1.82 1gb1A9 GLU 15 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1gb1A9 THR 16 H -0.09 0.39 0.27 -0.55 8.28 8.31 1gb1A9 THR 16 HA -0.02 0.16 0.57 -0.75 4.39 4.34 1gb1A9 THR 16 HB -0.16 0.06 -0.27 -0.04 4.32 3.91 1gb1A9 THR 16 HG23 -0.18 -0.02 -0.19 -0.04 1.22 0.79 1gb1A9 THR 17 H 0.04 0.23 0.21 -0.55 8.28 8.21 1gb1A9 THR 17 HA 0.30 0.18 1.06 -0.75 4.39 5.18 1gb1A9 THR 17 HB 0.09 0.20 0.02 -0.04 4.32 4.60 1gb1A9 THR 17 HG23 0.04 0.02 -0.23 -0.04 1.22 1.00 1gb1A9 THR 18 H 0.35 0.34 0.22 -0.55 8.28 8.64 1gb1A9 THR 18 HA -0.10 0.18 0.88 -0.75 4.39 4.60 1gb1A9 THR 18 HB -0.91 -0.03 -0.18 -0.04 4.32 3.16 1gb1A9 THR 18 HG23 -0.86 -0.01 -0.18 -0.04 1.22 0.13 1gb1A9 GLU 19 H -0.07 0.15 0.13 -0.55 8.60 8.26 1gb1A9 GLU 19 HA 0.00 0.13 0.60 -0.75 4.29 4.28 1gb1A9 GLU 19 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 1gb1A9 GLU 19 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 1gb1A9 GLU 19 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 1gb1A9 GLU 19 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1gb1A9 ALA 20 H 0.10 0.57 0.20 -0.55 8.40 8.73 1gb1A9 ALA 20 HA 0.05 0.05 0.79 -0.75 4.34 4.48 1gb1A9 ALA 20 HB3 0.21 0.02 -0.07 -0.04 1.41 1.54 1gb1A9 VAL 21 H 0.06 0.08 0.13 -0.55 8.24 7.97 1gb1A9 VAL 21 HA 0.08 0.25 0.55 -0.75 4.13 4.25 1gb1A9 VAL 21 HB 0.04 0.01 0.10 -0.04 2.12 2.23 1gb1A9 VAL 21 HG13 0.04 -0.05 -0.04 -0.04 0.97 0.88 1gb1A9 VAL 21 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 1gb1A9 ASP 22 H 0.11 -0.00 -0.05 -0.55 8.40 7.91 1gb1A9 ASP 22 HA 0.14 0.31 0.76 -0.75 4.63 5.08 1gb1A9 ASP 22 HB2 0.06 -0.07 0.15 -0.04 2.71 2.80 1gb1A9 ASP 22 HB3 0.06 0.17 -0.12 -0.04 2.70 2.76 1gb1A9 ALA 23 H 0.09 0.23 0.14 -0.55 8.40 8.31 1gb1A9 ALA 23 HA 0.18 0.16 0.46 -0.75 4.34 4.39 1gb1A9 ALA 23 HB3 -0.02 0.04 0.05 -0.04 1.41 1.45 1gb1A9 ALA 24 H 0.06 0.10 -0.05 -0.55 8.40 7.96 1gb1A9 ALA 24 HA 0.06 0.13 0.39 -0.75 4.34 4.17 1gb1A9 ALA 24 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1gb1A9 THR 25 H 0.03 0.09 -0.20 -0.55 8.28 7.65 1gb1A9 THR 25 HA -0.03 0.09 0.39 -0.75 4.39 4.09 1gb1A9 THR 25 HB 0.01 0.00 0.09 -0.04 4.32 4.38 1gb1A9 THR 25 HG23 0.03 0.04 -0.06 -0.04 1.22 1.19 1gb1A9 ALA 26 H 0.05 0.17 -0.66 -0.55 8.40 7.41 1gb1A9 ALA 26 HA -0.13 0.03 0.39 -0.75 4.34 3.87 1gb1A9 ALA 26 HB3 0.03 0.07 0.07 -0.04 1.41 1.54 1gb1A9 GLU 27 H 0.02 0.46 -0.26 -0.55 8.60 8.28 1gb1A9 GLU 27 HA -0.22 0.02 0.41 -0.75 4.29 3.74 1gb1A9 GLU 27 HB2 -0.02 0.19 0.20 -0.04 2.09 2.43 1gb1A9 GLU 27 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 1gb1A9 GLU 27 HG2 0.48 -0.04 -0.02 -0.04 2.34 2.72 1gb1A9 GLU 27 HG3 0.37 0.20 0.05 -0.04 2.34 2.92 1gb1A9 LYS 28 H -0.11 0.31 -0.16 -0.55 8.42 7.90 1gb1A9 LYS 28 HA -0.22 0.09 0.47 -0.75 4.32 3.90 1gb1A9 LYS 28 HB2 -0.08 0.03 0.10 -0.04 1.87 1.87 1gb1A9 LYS 28 HB3 -0.09 0.01 -0.00 -0.04 1.79 1.67 1gb1A9 LYS 28 HG2 -0.09 0.02 -0.01 -0.04 1.46 1.33 1gb1A9 LYS 28 HG3 -0.13 -0.05 -0.06 -0.04 1.46 1.18 1gb1A9 LYS 28 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.53 1gb1A9 LYS 28 HD3 -0.05 0.13 -0.04 -0.04 1.68 1.69 1gb1A9 LYS 28 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.90 1gb1A9 LYS 28 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 1gb1A9 VAL 29 H -0.13 0.61 -0.09 -0.55 8.24 8.07 1gb1A9 VAL 29 HA -0.10 0.04 0.37 -0.75 4.13 3.69 1gb1A9 VAL 29 HB -0.27 -0.03 0.17 -0.04 2.12 1.94 1gb1A9 VAL 29 HG13 -0.30 0.00 -0.14 -0.04 0.97 0.49 1gb1A9 VAL 29 HG23 -0.10 -0.05 0.00 -0.04 0.95 0.76 1gb1A9 PHE 30 H -0.18 0.51 -0.11 -0.55 8.34 8.01 1gb1A9 PHE 30 HA 0.04 0.02 0.34 -0.75 4.62 4.27 1gb1A9 PHE 30 HB2 -0.21 0.24 0.11 -0.04 3.15 3.24 1gb1A9 PHE 30 HB3 0.27 -0.05 -0.10 -0.04 3.06 3.14 1gb1A9 PHE 30 HD2 -0.45 0.07 -0.04 -0.04 7.28 6.82 1gb1A9 PHE 30 HE2 -0.05 -0.01 -0.20 -0.04 7.38 7.09 1gb1A9 PHE 30 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 1gb1A9 LYS 31 H -0.14 0.37 -0.45 -0.55 8.42 7.64 1gb1A9 LYS 31 HA 0.22 -0.04 0.33 -0.75 4.32 4.07 1gb1A9 LYS 31 HB2 -0.91 0.13 0.16 -0.04 1.87 1.21 1gb1A9 LYS 31 HB3 -0.27 0.12 0.14 -0.04 1.79 1.74 1gb1A9 LYS 31 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 1gb1A9 LYS 31 HG3 -0.39 -0.02 -0.01 -0.04 1.46 0.99 1gb1A9 LYS 31 HD2 -0.15 -0.02 -0.07 -0.04 1.69 1.41 1gb1A9 LYS 31 HD3 -0.07 0.08 -0.44 -0.04 1.68 1.21 1gb1A9 LYS 31 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1gb1A9 LYS 31 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1gb1A9 GLN 32 H -0.00 0.51 -0.49 -0.55 8.47 7.94 1gb1A9 GLN 32 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1gb1A9 GLN 32 HB2 -0.02 0.03 0.12 -0.04 2.15 2.23 1gb1A9 GLN 32 HB3 0.01 0.16 0.12 -0.04 2.02 2.26 1gb1A9 GLN 32 HG2 0.00 -0.04 0.11 -0.04 2.40 2.43 1gb1A9 GLN 32 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1gb1A9 GLN 32 HE21 0.05 0.08 -0.41 -0.04 6.97 6.65 1gb1A9 GLN 32 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 1gb1A9 TYR 33 H 0.23 0.38 -0.33 -0.55 8.29 8.02 1gb1A9 TYR 33 HA 0.05 0.07 0.52 -0.75 4.56 4.45 1gb1A9 TYR 33 HB2 0.07 -0.00 0.05 -0.04 3.06 3.14 1gb1A9 TYR 33 HB3 0.21 0.08 0.19 -0.04 2.98 3.42 1gb1A9 TYR 33 HD2 0.08 0.01 -0.23 -0.04 7.15 6.97 1gb1A9 TYR 33 HE2 0.05 -0.00 -0.13 -0.04 6.85 6.72 1gb1A9 ALA 34 H 0.46 0.58 0.03 -0.55 8.40 8.92 1gb1A9 ALA 34 HA 0.23 0.01 0.23 -0.75 4.34 4.05 1gb1A9 ALA 34 HB3 0.33 0.01 -0.02 -0.04 1.41 1.70 1gb1A9 ASN 35 H 0.11 0.36 -0.82 -0.55 8.53 7.63 1gb1A9 ASN 35 HA 0.05 -0.07 0.37 -0.75 4.76 4.35 1gb1A9 ASN 35 HB2 0.04 0.07 0.08 -0.04 2.88 3.02 1gb1A9 ASN 35 HB3 0.01 0.25 0.09 -0.04 2.79 3.10 1gb1A9 ASN 35 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 1gb1A9 ASN 35 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 1gb1A9 ASP 36 H -0.09 0.43 -0.10 -0.55 8.40 8.09 1gb1A9 ASP 36 HA -0.07 0.00 0.35 -0.75 4.63 4.15 1gb1A9 ASP 36 HB2 -0.33 0.16 0.15 -0.04 2.71 2.65 1gb1A9 ASP 36 HB3 -0.20 -0.04 0.06 -0.04 2.70 2.48 1gb1A9 ASN 37 H -0.07 0.17 -1.20 -0.55 8.53 6.88 1gb1A9 ASN 37 HA -0.04 0.14 0.80 -0.75 4.76 4.90 1gb1A9 ASN 37 HB2 -0.00 0.01 -0.06 -0.04 2.88 2.79 1gb1A9 ASN 37 HB3 0.01 -0.06 -0.09 -0.04 2.79 2.61 1gb1A9 ASN 37 HD21 -0.48 0.14 -0.33 -0.04 7.03 6.32 1gb1A9 ASN 37 HD22 -0.46 -0.04 -0.22 -0.04 7.74 6.98 1gb1A9 GLY 38 H 0.00 0.29 0.16 -0.55 8.43 8.34 1gb1A9 GLY 38 HA2 0.03 -0.05 0.36 -0.51 4.01 3.85 1gb1A9 GLY 38 HA3 0.01 0.09 0.59 -0.51 4.01 4.20 1gb1A9 VAL 39 H 0.08 0.21 -0.20 -0.55 8.24 7.78 1gb1A9 VAL 39 HA 0.03 0.17 0.70 -0.75 4.13 4.28 1gb1A9 VAL 39 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 1gb1A9 VAL 39 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 1gb1A9 VAL 39 HG23 0.02 0.09 -0.43 -0.04 0.95 0.59 1gb1A9 ASP 40 H 0.08 0.25 -0.11 -0.55 8.40 8.08 1gb1A9 ASP 40 HA 0.38 0.12 0.80 -0.75 4.63 5.19 1gb1A9 ASP 40 HB2 0.11 0.04 0.04 -0.04 2.71 2.85 1gb1A9 ASP 40 HB3 0.17 0.03 -0.01 -0.04 2.70 2.86 1gb1A9 GLY 41 H 0.43 0.15 -0.12 -0.55 8.43 8.35 1gb1A9 GLY 41 HA2 0.12 0.08 0.40 -0.51 4.01 4.10 1gb1A9 GLY 41 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 1gb1A9 GLU 42 H 0.01 0.41 0.21 -0.55 8.60 8.69 1gb1A9 GLU 42 HA 0.18 0.15 0.86 -0.75 4.29 4.72 1gb1A9 GLU 42 HB2 -0.01 0.12 0.23 -0.04 2.09 2.39 1gb1A9 GLU 42 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 1gb1A9 GLU 42 HG2 0.06 -0.03 -0.11 -0.04 2.34 2.22 1gb1A9 GLU 42 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1gb1A9 TRP 43 H 0.31 0.21 0.22 -0.55 7.97 8.17 1gb1A9 TRP 43 HA 0.05 0.13 1.09 -0.75 4.62 5.14 1gb1A9 TRP 43 HB2 0.07 -0.01 0.12 -0.04 3.23 3.37 1gb1A9 TRP 43 HB3 0.14 0.03 -0.00 -0.04 3.23 3.35 1gb1A9 TRP 43 HD1 0.04 0.09 -0.55 -0.04 7.22 6.75 1gb1A9 TRP 43 HE1 0.03 -0.15 -0.07 -0.04 10.20 9.98 1gb1A9 TRP 43 HE3 0.16 0.03 -0.01 -0.04 7.59 7.73 1gb1A9 TRP 43 HZ2 0.05 0.07 -0.03 -0.04 7.44 7.49 1gb1A9 TRP 43 HZ3 -0.14 -0.06 -0.09 -0.04 7.13 6.81 1gb1A9 TRP 43 HH2 0.07 -0.04 -0.47 -0.04 7.19 6.71 1gb1A9 THR 44 H 0.07 0.77 0.48 -0.55 8.28 9.05 1gb1A9 THR 44 HA 0.10 0.15 0.94 -0.75 4.39 4.83 1gb1A9 THR 44 HB -0.01 -0.02 0.00 -0.04 4.32 4.25 1gb1A9 THR 44 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 1gb1A9 TYR 45 H 0.05 0.23 0.18 -0.55 8.29 8.20 1gb1A9 TYR 45 HA -0.62 0.11 0.90 -0.75 4.56 4.20 1gb1A9 TYR 45 HB2 -0.24 0.05 -0.14 -0.04 3.06 2.68 1gb1A9 TYR 45 HB3 -0.19 -0.01 0.10 -0.04 2.98 2.85 1gb1A9 TYR 45 HD2 -0.24 -0.05 -0.27 -0.04 7.15 6.56 1gb1A9 TYR 45 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1gb1A9 ASP 46 H -0.31 0.40 0.06 -0.55 8.40 8.01 1gb1A9 ASP 46 HA 0.03 0.20 0.87 -0.75 4.63 4.98 1gb1A9 ASP 46 HB2 -0.06 0.13 0.08 -0.04 2.71 2.81 1gb1A9 ASP 46 HB3 -0.03 -0.08 0.33 -0.04 2.70 2.88 1gb1A9 ASP 47 H 0.13 0.38 -0.18 -0.55 8.40 8.18 1gb1A9 ASP 47 HA 0.24 0.03 0.37 -0.75 4.63 4.52 1gb1A9 ASP 47 HB2 -0.20 -0.01 0.07 -0.04 2.71 2.52 1gb1A9 ASP 47 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1gb1A9 ALA 48 H 0.05 -0.06 -1.08 -0.55 8.40 6.76 1gb1A9 ALA 48 HA 0.02 0.15 0.55 -0.75 4.34 4.31 1gb1A9 ALA 48 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 1gb1A9 THR 49 H 0.06 0.38 -0.08 -0.55 8.28 8.08 1gb1A9 THR 49 HA 0.03 0.17 0.55 -0.75 4.39 4.39 1gb1A9 THR 49 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1gb1A9 THR 49 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.96 1gb1A9 LYS 50 H 0.12 0.04 0.01 -0.55 8.42 8.04 1gb1A9 LYS 50 HA 0.34 -0.07 0.27 -0.75 4.32 4.10 1gb1A9 LYS 50 HB2 0.05 0.24 0.02 -0.04 1.87 2.13 1gb1A9 LYS 50 HB3 0.05 -0.00 0.10 -0.04 1.79 1.89 1gb1A9 LYS 50 HG2 0.16 -0.02 -0.05 -0.04 1.46 1.50 1gb1A9 LYS 50 HG3 0.09 -0.05 -0.25 -0.04 1.46 1.21 1gb1A9 LYS 50 HD2 0.01 0.04 -0.13 -0.04 1.69 1.57 1gb1A9 LYS 50 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.54 1gb1A9 LYS 50 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1gb1A9 LYS 50 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 1gb1A9 THR 51 H 0.03 0.20 -0.05 -0.55 8.28 7.91 1gb1A9 THR 51 HA 0.04 -0.13 1.02 -0.75 4.39 4.57 1gb1A9 THR 51 HB -0.01 -0.13 -0.01 -0.04 4.32 4.13 1gb1A9 THR 51 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.10 1gb1A9 PHE 52 H 0.01 0.09 -0.02 -0.55 8.34 7.86 1gb1A9 PHE 52 HA -0.35 -0.02 0.62 -0.75 4.62 4.12 1gb1A9 PHE 52 HB2 -0.59 -0.05 -0.17 -0.04 3.15 2.31 1gb1A9 PHE 52 HB3 -0.51 -0.04 -0.06 -0.04 3.06 2.41 1gb1A9 PHE 52 HD2 -0.16 0.01 -0.01 -0.04 7.28 7.07 1gb1A9 PHE 52 HE2 -0.20 0.00 -0.08 -0.04 7.38 7.06 1gb1A9 PHE 52 HZ 0.18 0.03 -0.10 -0.04 7.32 7.39 1gb1A9 THR 53 H 0.04 0.47 0.27 -0.55 8.28 8.50 1gb1A9 THR 53 HA -0.18 -0.06 0.76 -0.75 4.39 4.16 1gb1A9 THR 53 HB -0.10 -0.11 -0.10 -0.04 4.32 3.97 1gb1A9 THR 53 HG23 -0.11 0.04 -0.03 -0.04 1.22 1.07 1gb1A9 VAL 54 H -0.30 0.65 0.33 -0.55 8.24 8.37 1gb1A9 VAL 54 HA -0.53 0.16 1.02 -0.75 4.13 4.02 1gb1A9 VAL 54 HB -1.82 -0.05 -0.11 -0.04 2.12 0.10 1gb1A9 VAL 54 HG13 -0.51 -0.01 -0.10 -0.04 0.97 0.31 1gb1A9 VAL 54 HG23 -1.63 0.03 -0.06 -0.04 0.95 -0.76 1gb1A9 THR 55 H -0.33 0.66 0.22 -0.55 8.28 8.27 1gb1A9 THR 55 HA -0.15 0.06 0.71 -0.75 4.39 4.25 1gb1A9 THR 55 HB -0.09 -0.03 0.06 -0.04 4.32 4.22 1gb1A9 THR 55 HG23 -0.06 0.05 -0.03 -0.04 1.22 1.14 1gb1A9 GLU 56 H -0.08 0.19 -0.17 -0.55 8.60 7.99 1gb1A9 GLU 56 HA -0.02 0.07 0.08 -0.75 4.29 3.67 1gb1A9 GLU 56 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.06 1gb1A9 GLU 56 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1gb1A9 GLU 56 HG2 0.02 0.13 -0.02 -0.04 2.34 2.43 1gb1A9 GLU 56 HG3 0.02 -0.14 -0.21 -0.04 2.34 1.96