============================================================================= 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. PHE 4 1.000 8.623 0.824 -1.611 -99.200 -91.000 PHE 31 1.000 2.466 -1.572 1.976 -99.200 -91.000 TYR 34 0.840 -3.152 -3.762 4.787 -99.200 -91.000 TRP 44 1.040 -4.071 -1.024 -4.947 -99.200 -91.000 TRP6 44 1.020 -2.471 -1.477 -3.224 -99.200 -91.000 TYR 46 0.840 5.992 4.476 -6.003 -99.200 -91.000 PHE 53 1.000 3.436 0.552 -3.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fd6A13 MET 1 HA 0.05 -0.11 0.14 -0.75 4.52 3.85 1fd6A13 MET 1 HB2 0.03 -0.09 -0.06 -0.04 2.15 1.99 1fd6A13 MET 1 HB3 0.02 -0.01 -0.00 -0.04 2.03 2.00 1fd6A13 MET 1 HG2 0.00 0.02 -0.16 -0.04 2.63 2.44 1fd6A13 MET 1 HG3 0.01 -0.02 -0.10 -0.04 2.56 2.41 1fd6A13 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1fd6A13 THR 2 H 0.06 0.18 0.01 -0.55 8.28 7.98 1fd6A13 THR 2 HA -0.12 0.11 0.70 -0.75 4.39 4.32 1fd6A13 THR 2 HB 0.21 -0.01 -0.16 -0.04 4.32 4.32 1fd6A13 THR 2 HG23 -0.86 -0.05 -0.14 -0.04 1.22 0.13 1fd6A13 THR 3 H -0.12 0.20 0.07 -0.55 8.28 7.88 1fd6A13 THR 3 HA 0.08 0.21 0.81 -0.75 4.39 4.74 1fd6A13 THR 3 HB -0.03 0.02 0.25 -0.04 4.32 4.52 1fd6A13 THR 3 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 1fd6A13 PHE 4 H 0.43 0.18 0.24 -0.55 8.34 8.64 1fd6A13 PHE 4 HA 0.21 0.23 0.50 -0.75 4.62 4.81 1fd6A13 PHE 4 HB2 0.61 -0.02 0.05 -0.04 3.15 3.75 1fd6A13 PHE 4 HB3 0.83 -0.11 -0.02 -0.04 3.06 3.73 1fd6A13 PHE 4 HD2 0.27 0.04 -0.04 -0.04 7.28 7.51 1fd6A13 PHE 4 HE2 0.23 0.05 -0.20 -0.04 7.38 7.42 1fd6A13 PHE 4 HZ 0.14 -0.13 -0.03 -0.04 7.32 7.26 1fd6A13 LYS 5 H 0.31 0.11 0.17 -0.55 8.42 8.46 1fd6A13 LYS 5 HA 0.15 0.28 0.99 -0.75 4.32 4.99 1fd6A13 LYS 5 HB2 0.06 0.11 -0.13 -0.04 1.87 1.87 1fd6A13 LYS 5 HB3 -0.00 -0.01 0.24 -0.04 1.79 1.97 1fd6A13 LYS 5 HG2 -0.04 -0.05 -0.17 -0.04 1.46 1.15 1fd6A13 LYS 5 HG3 0.01 0.07 -0.11 -0.04 1.46 1.40 1fd6A13 LYS 5 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 1fd6A13 LYS 5 HD3 0.02 0.05 -0.07 -0.04 1.68 1.63 1fd6A13 LYS 5 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1fd6A13 LYS 5 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1fd6A13 LEU 6 H -0.55 0.54 0.27 -0.55 8.37 8.09 1fd6A13 LEU 6 HA -0.32 0.22 0.89 -0.75 4.35 4.38 1fd6A13 LEU 6 HB2 -1.91 -0.14 0.04 -0.04 1.64 -0.41 1fd6A13 LEU 6 HB3 -0.81 0.04 0.17 -0.04 1.64 0.99 1fd6A13 LEU 6 HG -0.27 0.38 -0.21 -0.04 1.64 1.50 1fd6A13 LEU 6 HD13 -0.74 -0.01 -0.10 -0.04 0.93 0.03 1fd6A13 LEU 6 HD23 0.35 -0.03 -0.04 -0.04 0.89 1.12 1fd6A13 ILE 7 H -0.22 0.66 0.41 -0.55 8.25 8.55 1fd6A13 ILE 7 HA -0.10 0.11 0.58 -0.75 4.18 4.02 1fd6A13 ILE 7 HB -0.13 0.09 0.21 -0.04 1.89 2.01 1fd6A13 ILE 7 HG12 -0.08 0.01 0.05 -0.04 1.49 1.43 1fd6A13 ILE 7 HG13 -0.07 -0.09 0.17 -0.04 1.21 1.18 1fd6A13 ILE 7 HG23 -0.18 -0.10 0.05 -0.04 0.93 0.66 1fd6A13 ILE 7 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 1fd6A13 ILE 8 H -0.05 0.32 0.18 -0.55 8.25 8.14 1fd6A13 ILE 8 HA -0.02 0.14 0.80 -0.75 4.18 4.34 1fd6A13 ILE 8 HB 0.02 -0.14 0.05 -0.04 1.89 1.77 1fd6A13 ILE 8 HG12 0.18 0.03 -0.35 -0.04 1.49 1.31 1fd6A13 ILE 8 HG13 0.01 0.04 -0.69 -0.04 1.21 0.53 1fd6A13 ILE 8 HG23 0.06 0.07 -0.37 -0.04 0.93 0.64 1fd6A13 ILE 8 HD13 0.11 -0.03 -0.49 -0.04 0.88 0.43 1fd6A13 ASN 9 H -0.10 0.29 -0.14 -0.55 8.53 8.04 1fd6A13 ASN 9 HA -0.04 0.22 0.79 -0.75 4.76 4.97 1fd6A13 ASN 9 HB2 -0.09 0.27 0.28 -0.04 2.88 3.29 1fd6A13 ASN 9 HB3 -0.06 -0.12 0.36 -0.04 2.79 2.93 1fd6A13 ASN 9 HD21 -0.07 0.02 0.01 -0.04 7.03 6.96 1fd6A13 ASN 9 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 1fd6A13 GLY 10 H -0.02 0.35 -0.55 -0.55 8.43 7.66 1fd6A13 GLY 10 HA2 -0.01 -0.04 0.80 -0.51 4.01 4.25 1fd6A13 GLY 10 HA3 -0.01 -0.04 0.26 -0.51 4.01 3.71 1fd6A13 LYS 11 H -0.00 0.14 0.13 -0.55 8.42 8.14 1fd6A13 LYS 11 HA -0.00 0.16 0.51 -0.75 4.32 4.24 1fd6A13 LYS 11 HB2 0.00 0.10 0.10 -0.04 1.87 2.03 1fd6A13 LYS 11 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 1fd6A13 LYS 11 HG2 -0.00 0.02 0.19 -0.04 1.46 1.63 1fd6A13 LYS 11 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1fd6A13 LYS 11 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 1fd6A13 LYS 11 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1fd6A13 LYS 11 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1fd6A13 LYS 11 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1fd6A13 THR 12 H -0.00 -0.15 -0.47 -0.55 8.28 7.11 1fd6A13 THR 12 HA -0.00 0.21 0.85 -0.75 4.39 4.70 1fd6A13 THR 12 HB -0.02 -0.10 -0.05 -0.04 4.32 4.11 1fd6A13 THR 12 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 1fd6A13 LEU 13 H -0.00 -0.08 -0.04 -0.55 8.37 7.70 1fd6A13 LEU 13 HA 0.01 0.22 0.78 -0.75 4.35 4.61 1fd6A13 LEU 13 HB2 0.00 -0.11 -0.11 -0.04 1.64 1.38 1fd6A13 LEU 13 HB3 0.05 0.01 -0.09 -0.04 1.64 1.57 1fd6A13 LEU 13 HG 0.01 0.22 -0.14 -0.04 1.64 1.69 1fd6A13 LEU 13 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 1fd6A13 LEU 13 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 1fd6A13 LYS 14 H 0.03 0.22 0.15 -0.55 8.42 8.26 1fd6A13 LYS 14 HA 0.01 0.43 0.86 -0.75 4.32 4.87 1fd6A13 LYS 14 HB2 0.01 -0.01 -0.35 -0.04 1.87 1.48 1fd6A13 LYS 14 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 1fd6A13 LYS 14 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 1fd6A13 LYS 14 HG3 -0.01 0.19 0.26 -0.04 1.46 1.86 1fd6A13 LYS 14 HD2 -0.00 0.08 -0.05 -0.04 1.69 1.67 1fd6A13 LYS 14 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1fd6A13 LYS 14 HE2 -0.01 0.00 0.03 -0.04 2.99 2.96 1fd6A13 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1fd6A13 GLY 15 H -0.00 0.25 0.25 -0.55 8.43 8.38 1fd6A13 GLY 15 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1fd6A13 GLY 15 HA3 0.02 0.19 0.90 -0.51 4.01 4.61 1fd6A13 GLU 16 H 0.01 0.24 0.20 -0.55 8.60 8.50 1fd6A13 GLU 16 HA -0.03 0.22 0.79 -0.75 4.29 4.52 1fd6A13 GLU 16 HB2 -0.01 -0.04 -0.04 -0.04 2.09 1.96 1fd6A13 GLU 16 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.89 1fd6A13 GLU 16 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 1fd6A13 GLU 16 HG3 -0.03 0.18 -0.17 -0.04 2.34 2.28 1fd6A13 THR 17 H -0.04 0.30 0.13 -0.55 8.28 8.13 1fd6A13 THR 17 HA 0.02 0.08 0.68 -0.75 4.39 4.41 1fd6A13 THR 17 HB -0.11 -0.04 0.03 -0.04 4.32 4.16 1fd6A13 THR 17 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.08 1fd6A13 THR 18 H 0.07 0.15 0.18 -0.55 8.28 8.13 1fd6A13 THR 18 HA 0.32 0.30 1.04 -0.75 4.39 5.30 1fd6A13 THR 18 HB 0.10 0.04 0.09 -0.04 4.32 4.52 1fd6A13 THR 18 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 1fd6A13 THR 19 H 0.22 0.42 0.27 -0.55 8.28 8.63 1fd6A13 THR 19 HA -0.01 0.12 0.58 -0.75 4.39 4.33 1fd6A13 THR 19 HB -0.30 0.14 -0.30 -0.04 4.32 3.82 1fd6A13 THR 19 HG23 -0.43 -0.00 -0.17 -0.04 1.22 0.57 1fd6A13 GLU 20 H -0.02 0.18 0.12 -0.55 8.60 8.33 1fd6A13 GLU 20 HA 0.06 0.14 0.75 -0.75 4.29 4.48 1fd6A13 GLU 20 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1fd6A13 GLU 20 HB3 0.01 0.00 0.17 -0.04 1.99 2.13 1fd6A13 GLU 20 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1fd6A13 GLU 20 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.25 1fd6A13 ALA 21 H 0.16 0.46 0.19 -0.55 8.40 8.66 1fd6A13 ALA 21 HA 0.07 0.14 0.80 -0.75 4.34 4.60 1fd6A13 ALA 21 HB3 0.21 -0.02 -0.15 -0.04 1.41 1.41 1fd6A13 VAL 22 H 0.08 0.17 0.14 -0.55 8.24 8.09 1fd6A13 VAL 22 HA 0.10 0.09 0.41 -0.75 4.13 3.97 1fd6A13 VAL 22 HB 0.06 0.08 0.06 -0.04 2.12 2.28 1fd6A13 VAL 22 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 1fd6A13 VAL 22 HG23 0.05 -0.06 0.03 -0.04 0.95 0.93 1fd6A13 ASP 23 H 0.19 0.02 -0.19 -0.55 8.40 7.88 1fd6A13 ASP 23 HA 0.63 0.24 0.39 -0.75 4.63 5.14 1fd6A13 ASP 23 HB2 0.16 -0.06 0.15 -0.04 2.71 2.91 1fd6A13 ASP 23 HB3 0.15 0.36 -0.19 -0.04 2.70 2.98 1fd6A13 ALA 24 H 0.17 0.31 0.13 -0.55 8.40 8.46 1fd6A13 ALA 24 HA -0.62 0.00 0.40 -0.75 4.34 3.36 1fd6A13 ALA 24 HB3 -0.13 0.06 0.08 -0.04 1.41 1.38 1fd6A13 ALA 25 H -0.04 0.08 -0.49 -0.55 8.40 7.41 1fd6A13 ALA 25 HA -0.06 0.10 0.33 -0.75 4.34 3.96 1fd6A13 ALA 25 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1fd6A13 THR 26 H -0.08 0.33 -0.32 -0.55 8.28 7.67 1fd6A13 THR 26 HA -0.08 0.23 0.81 -0.75 4.39 4.59 1fd6A13 THR 26 HB -0.00 -0.08 0.12 -0.04 4.32 4.31 1fd6A13 THR 26 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 1fd6A13 ALA 27 H -0.23 0.32 0.05 -0.55 8.40 7.99 1fd6A13 ALA 27 HA -0.20 0.11 0.35 -0.75 4.34 3.85 1fd6A13 ALA 27 HB3 -0.42 0.02 0.04 -0.04 1.41 1.00 1fd6A13 GLU 28 H -0.37 0.36 0.02 -0.55 8.60 8.06 1fd6A13 GLU 28 HA -0.54 0.01 0.32 -0.75 4.29 3.32 1fd6A13 GLU 28 HB2 -0.18 0.01 0.12 -0.04 2.09 1.99 1fd6A13 GLU 28 HB3 -0.20 0.10 -0.05 -0.04 1.99 1.80 1fd6A13 GLU 28 HG2 -0.49 0.00 -0.04 -0.04 2.34 1.77 1fd6A13 GLU 28 HG3 -0.12 -0.06 -0.03 -0.04 2.34 2.10 1fd6A13 LYS 29 H -0.19 0.14 -0.60 -0.55 8.42 7.21 1fd6A13 LYS 29 HA -0.15 0.04 0.32 -0.75 4.32 3.78 1fd6A13 LYS 29 HB2 -0.11 0.18 0.12 -0.04 1.87 2.01 1fd6A13 LYS 29 HB3 -0.11 0.08 0.09 -0.04 1.79 1.81 1fd6A13 LYS 29 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.28 1fd6A13 LYS 29 HG3 -0.09 -0.03 0.07 -0.04 1.46 1.37 1fd6A13 LYS 29 HD2 -0.07 0.03 0.07 -0.04 1.69 1.68 1fd6A13 LYS 29 HD3 -0.06 -0.02 0.06 -0.04 1.68 1.62 1fd6A13 LYS 29 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1fd6A13 LYS 29 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1fd6A13 VAL 30 H -0.19 0.45 -0.31 -0.55 8.24 7.65 1fd6A13 VAL 30 HA -0.10 0.08 0.56 -0.75 4.13 3.92 1fd6A13 VAL 30 HB -0.38 0.05 0.20 -0.04 2.12 1.96 1fd6A13 VAL 30 HG13 -0.25 -0.01 -0.08 -0.04 0.97 0.58 1fd6A13 VAL 30 HG23 -0.13 -0.04 0.01 -0.04 0.95 0.75 1fd6A13 PHE 31 H -0.20 0.90 0.13 -0.55 8.34 8.61 1fd6A13 PHE 31 HA 0.10 0.04 0.36 -0.75 4.62 4.36 1fd6A13 PHE 31 HB2 -0.23 0.05 0.04 -0.04 3.15 2.97 1fd6A13 PHE 31 HB3 0.39 -0.04 -0.06 -0.04 3.06 3.31 1fd6A13 PHE 31 HD2 -0.30 -0.07 -0.17 -0.04 7.28 6.70 1fd6A13 PHE 31 HE2 0.07 -0.01 -0.23 -0.04 7.38 7.16 1fd6A13 PHE 31 HZ 0.08 0.13 -0.15 -0.04 7.32 7.34 1fd6A13 LYS 32 H -0.08 0.67 -0.36 -0.55 8.42 8.10 1fd6A13 LYS 32 HA -0.25 -0.02 0.38 -0.75 4.32 3.68 1fd6A13 LYS 32 HB2 -0.47 -0.00 0.07 -0.04 1.87 1.43 1fd6A13 LYS 32 HB3 -0.19 0.10 0.10 -0.04 1.79 1.77 1fd6A13 LYS 32 HG2 -0.16 -0.02 -0.23 -0.04 1.46 1.01 1fd6A13 LYS 32 HG3 -0.41 -0.05 -0.03 -0.04 1.46 0.93 1fd6A13 LYS 32 HD2 -0.25 -0.03 -0.07 -0.04 1.69 1.30 1fd6A13 LYS 32 HD3 -0.15 0.03 -0.06 -0.04 1.68 1.46 1fd6A13 LYS 32 HE2 -0.16 -0.00 -0.07 -0.04 2.99 2.72 1fd6A13 LYS 32 HE3 -0.23 -0.02 -0.05 -0.04 2.99 2.65 1fd6A13 GLN 33 H -0.02 0.37 -0.26 -0.55 8.47 8.01 1fd6A13 GLN 33 HA -0.00 0.01 0.36 -0.75 4.36 3.97 1fd6A13 GLN 33 HB2 -0.03 0.13 0.20 -0.04 2.15 2.42 1fd6A13 GLN 33 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 1fd6A13 GLN 33 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 1fd6A13 GLN 33 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1fd6A13 GLN 33 HE21 0.04 -0.02 -0.12 -0.04 6.97 6.82 1fd6A13 GLN 33 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 1fd6A13 TYR 34 H 0.23 0.35 -0.51 -0.55 8.29 7.81 1fd6A13 TYR 34 HA 0.06 0.05 0.41 -0.75 4.56 4.33 1fd6A13 TYR 34 HB2 0.09 -0.00 0.04 -0.04 3.06 3.14 1fd6A13 TYR 34 HB3 0.23 0.12 0.21 -0.04 2.98 3.50 1fd6A13 TYR 34 HD2 0.19 0.03 -0.03 -0.04 7.15 7.30 1fd6A13 TYR 34 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 1fd6A13 ALA 35 H 0.42 0.68 0.02 -0.55 8.40 8.97 1fd6A13 ALA 35 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 1fd6A13 ALA 35 HB3 0.49 0.04 0.09 -0.04 1.41 1.99 1fd6A13 ASN 36 H 0.07 0.71 -0.26 -0.55 8.53 8.51 1fd6A13 ASN 36 HA 0.02 -0.05 0.30 -0.75 4.76 4.28 1fd6A13 ASN 36 HB2 0.00 0.11 0.12 -0.04 2.88 3.08 1fd6A13 ASN 36 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.68 1fd6A13 ASN 36 HD21 -0.05 -0.02 -0.20 -0.04 7.03 6.72 1fd6A13 ASN 36 HD22 -0.08 -0.07 -0.11 -0.04 7.74 7.44 1fd6A13 ASP 37 H -0.04 0.37 -0.48 -0.55 8.40 7.70 1fd6A13 ASP 37 HA -0.03 0.02 0.42 -0.75 4.63 4.30 1fd6A13 ASP 37 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 1fd6A13 ASP 37 HB3 -0.10 0.11 0.14 -0.04 2.70 2.81 1fd6A13 ASN 38 H -0.14 0.26 -0.18 -0.55 8.53 7.92 1fd6A13 ASN 38 HA -0.06 0.12 0.57 -0.75 4.76 4.63 1fd6A13 ASN 38 HB2 -0.17 -0.04 0.07 -0.04 2.88 2.70 1fd6A13 ASN 38 HB3 -0.09 -0.08 -0.05 -0.04 2.79 2.53 1fd6A13 ASN 38 HD21 -0.84 -0.03 -0.12 -0.04 7.03 6.00 1fd6A13 ASN 38 HD22 -0.62 -0.04 -0.08 -0.04 7.74 6.97 1fd6A13 GLY 39 H -0.03 0.62 -0.04 -0.55 8.43 8.43 1fd6A13 GLY 39 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1fd6A13 GLY 39 HA3 0.00 0.17 0.75 -0.51 4.01 4.43 1fd6A13 ILE 40 H 0.05 0.55 0.03 -0.55 8.25 8.32 1fd6A13 ILE 40 HA 0.05 0.11 0.60 -0.75 4.18 4.19 1fd6A13 ILE 40 HB 0.15 -0.01 0.16 -0.04 1.89 2.15 1fd6A13 ILE 40 HG12 0.00 -0.08 -0.13 -0.04 1.49 1.24 1fd6A13 ILE 40 HG13 -0.02 0.05 -0.22 -0.04 1.21 0.98 1fd6A13 ILE 40 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1fd6A13 ILE 40 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1fd6A13 ASP 41 H 0.08 0.42 -0.38 -0.55 8.40 7.97 1fd6A13 ASP 41 HA 0.23 0.09 0.47 -0.75 4.63 4.68 1fd6A13 ASP 41 HB2 0.07 0.03 0.10 -0.04 2.71 2.86 1fd6A13 ASP 41 HB3 0.08 0.04 0.15 -0.04 2.70 2.92 1fd6A13 GLY 42 H 0.20 0.28 -0.74 -0.55 8.43 7.62 1fd6A13 GLY 42 HA2 0.07 0.18 0.43 -0.51 4.01 4.17 1fd6A13 GLY 42 HA3 0.02 -0.25 -0.13 -0.51 4.01 3.15 1fd6A13 GLU 43 H 0.00 0.07 0.14 -0.55 8.60 8.27 1fd6A13 GLU 43 HA 0.19 0.19 0.94 -0.75 4.29 4.86 1fd6A13 GLU 43 HB2 0.07 0.05 0.06 -0.04 2.09 2.22 1fd6A13 GLU 43 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1fd6A13 GLU 43 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 1fd6A13 GLU 43 HG3 -0.02 -0.13 0.27 -0.04 2.34 2.42 1fd6A13 TRP 44 H 0.54 0.17 0.03 -0.55 7.97 8.16 1fd6A13 TRP 44 HA 0.08 0.08 0.30 -0.75 4.62 4.33 1fd6A13 TRP 44 HB2 0.07 0.03 0.07 -0.04 3.23 3.36 1fd6A13 TRP 44 HB3 0.14 -0.06 -0.10 -0.04 3.23 3.16 1fd6A13 TRP 44 HD1 0.04 0.09 -0.24 -0.04 7.22 7.07 1fd6A13 TRP 44 HE1 0.04 0.19 -0.04 -0.04 10.20 10.35 1fd6A13 TRP 44 HE3 0.25 -0.06 -0.12 -0.04 7.59 7.62 1fd6A13 TRP 44 HZ2 0.09 0.04 -0.05 -0.04 7.44 7.47 1fd6A13 TRP 44 HZ3 -0.20 -0.08 -0.12 -0.04 7.13 6.69 1fd6A13 TRP 44 HH2 0.11 0.06 -0.30 -0.04 7.19 7.02 1fd6A13 THR 45 H 0.14 0.08 0.18 -0.55 8.28 8.13 1fd6A13 THR 45 HA 0.17 0.08 0.67 -0.75 4.39 4.55 1fd6A13 THR 45 HB 0.03 -0.02 -0.00 -0.04 4.32 4.28 1fd6A13 THR 45 HG23 0.07 0.03 -0.17 -0.04 1.22 1.10 1fd6A13 TYR 46 H 0.20 0.20 0.13 -0.55 8.29 8.27 1fd6A13 TYR 46 HA -0.21 0.15 0.76 -0.75 4.56 4.51 1fd6A13 TYR 46 HB2 -0.20 -0.02 -0.03 -0.04 3.06 2.77 1fd6A13 TYR 46 HB3 -0.04 0.04 0.13 -0.04 2.98 3.07 1fd6A13 TYR 46 HD2 -0.68 -0.01 -0.13 -0.04 7.15 6.28 1fd6A13 TYR 46 HE2 0.11 0.01 -0.09 -0.04 6.85 6.84 1fd6A13 ASP 47 H -0.54 0.27 0.13 -0.55 8.40 7.72 1fd6A13 ASP 47 HA -0.19 0.18 0.82 -0.75 4.63 4.68 1fd6A13 ASP 47 HB2 -0.26 0.14 0.22 -0.04 2.71 2.77 1fd6A13 ASP 47 HB3 -0.19 -0.11 0.05 -0.04 2.70 2.41 1fd6A13 ASP 48 H -0.14 0.29 0.16 -0.55 8.40 8.16 1fd6A13 ASP 48 HA -0.16 0.06 0.44 -0.75 4.63 4.21 1fd6A13 ASP 48 HB2 0.12 0.02 0.10 -0.04 2.71 2.92 1fd6A13 ASP 48 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1fd6A13 ALA 49 H -0.13 -0.00 -0.33 -0.55 8.40 7.39 1fd6A13 ALA 49 HA -0.05 0.09 0.36 -0.75 4.34 3.98 1fd6A13 ALA 49 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 1fd6A13 THR 50 H -0.16 0.03 -0.30 -0.55 8.28 7.31 1fd6A13 THR 50 HA -0.08 0.20 0.62 -0.75 4.39 4.38 1fd6A13 THR 50 HB -0.07 0.04 0.12 -0.04 4.32 4.37 1fd6A13 THR 50 HG23 -0.06 -0.00 -0.29 -0.04 1.22 0.82 1fd6A13 LYS 51 H -0.22 0.10 -0.08 -0.55 8.42 7.66 1fd6A13 LYS 51 HA -0.44 -0.07 0.38 -0.75 4.32 3.44 1fd6A13 LYS 51 HB2 -0.14 0.04 -0.52 -0.04 1.87 1.21 1fd6A13 LYS 51 HB3 -0.16 0.03 0.17 -0.04 1.79 1.78 1fd6A13 LYS 51 HG2 -0.51 -0.04 -0.09 -0.04 1.46 0.78 1fd6A13 LYS 51 HG3 0.46 -0.09 0.00 -0.04 1.46 1.79 1fd6A13 LYS 51 HD2 0.22 -0.05 -0.02 -0.04 1.69 1.79 1fd6A13 LYS 51 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 1fd6A13 LYS 51 HE2 -0.09 0.05 -0.13 -0.04 2.99 2.78 1fd6A13 LYS 51 HE3 -0.24 -0.02 -0.08 -0.04 2.99 2.61 1fd6A13 THR 52 H -0.52 0.04 0.10 -0.55 8.28 7.36 1fd6A13 THR 52 HA -0.01 0.05 0.89 -0.75 4.39 4.56 1fd6A13 THR 52 HB -0.16 -0.15 0.07 -0.04 4.32 4.04 1fd6A13 THR 52 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 1fd6A13 PHE 53 H 0.19 0.07 0.07 -0.55 8.34 8.11 1fd6A13 PHE 53 HA 0.10 0.03 0.48 -0.75 4.62 4.48 1fd6A13 PHE 53 HB2 -0.26 0.01 0.08 -0.04 3.15 2.94 1fd6A13 PHE 53 HB3 0.14 0.02 -0.02 -0.04 3.06 3.15 1fd6A13 PHE 53 HD2 0.30 0.03 -0.11 -0.04 7.28 7.47 1fd6A13 PHE 53 HE2 -0.04 0.03 -0.05 -0.04 7.38 7.28 1fd6A13 PHE 53 HZ -0.33 -0.09 0.07 -0.04 7.32 6.92 1fd6A13 THR 54 H -0.01 0.48 0.40 -0.55 8.28 8.60 1fd6A13 THR 54 HA -0.23 0.06 1.05 -0.75 4.39 4.52 1fd6A13 THR 54 HB -0.09 0.01 0.32 -0.04 4.32 4.52 1fd6A13 THR 54 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.04 1fd6A13 VAL 55 H -0.54 0.18 0.05 -0.55 8.24 7.39 1fd6A13 VAL 55 HA -0.51 0.36 0.53 -0.75 4.13 3.75 1fd6A13 VAL 55 HB -2.46 -0.03 -0.13 -0.04 2.12 -0.53 1fd6A13 VAL 55 HG13 -0.40 0.02 -0.14 -0.04 0.97 0.40 1fd6A13 VAL 55 HG23 -0.16 0.06 -0.20 -0.04 0.95 0.61 1fd6A13 THR 56 H -0.14 -0.07 0.01 -0.55 8.28 7.52 1fd6A13 THR 56 HA -0.08 0.21 0.56 -0.75 4.39 4.32 1fd6A13 THR 56 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 1fd6A13 THR 56 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1fd6A13 GLU 57 H -0.03 0.36 0.00 -0.55 8.60 8.39 1fd6A13 GLU 57 HA 0.02 0.15 0.30 -0.75 4.29 4.01 1fd6A13 GLU 57 HB2 0.01 -0.10 0.08 -0.04 2.09 2.05 1fd6A13 GLU 57 HB3 0.00 -0.13 0.21 -0.04 1.99 2.03 1fd6A13 GLU 57 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1fd6A13 GLU 57 HG3 0.03 -0.04 0.00 -0.04 2.34 2.30