============================================================================= 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 8.668 0.121 -2.203 -99.200 -91.000 PHE 31 1.000 2.529 -1.893 1.816 -99.200 -91.000 TYR 34 0.840 -3.353 -3.330 4.927 -99.200 -91.000 TRP 44 1.040 -4.286 -0.459 -4.909 -99.200 -91.000 TRP6 44 1.020 -2.729 -1.129 -3.217 -99.200 -91.000 TYR 46 0.840 6.281 3.807 -6.322 -99.200 -91.000 PHE 53 1.000 3.266 0.123 -3.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fd6A11 MET 1 HA 0.02 -0.11 0.09 -0.75 4.52 3.76 1fd6A11 MET 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1fd6A11 MET 1 HB3 0.00 -0.02 -0.06 -0.04 2.03 1.91 1fd6A11 MET 1 HG2 0.02 -0.05 -0.09 -0.04 2.63 2.47 1fd6A11 MET 1 HG3 0.01 0.00 -0.01 -0.04 2.56 2.52 1fd6A11 MET 1 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.02 1fd6A11 THR 2 H 0.03 0.31 0.14 -0.55 8.28 8.21 1fd6A11 THR 2 HA -0.16 0.10 0.66 -0.75 4.39 4.24 1fd6A11 THR 2 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 1fd6A11 THR 2 HG23 -0.93 -0.04 -0.13 -0.04 1.22 0.07 1fd6A11 THR 3 H -0.14 0.24 0.16 -0.55 8.28 7.99 1fd6A11 THR 3 HA 0.05 0.28 0.82 -0.75 4.39 4.78 1fd6A11 THR 3 HB -0.03 -0.00 0.26 -0.04 4.32 4.51 1fd6A11 THR 3 HG23 0.05 0.00 -0.01 -0.04 1.22 1.23 1fd6A11 PHE 4 H 0.35 0.18 0.16 -0.55 8.34 8.48 1fd6A11 PHE 4 HA 0.22 0.22 0.46 -0.75 4.62 4.76 1fd6A11 PHE 4 HB2 0.63 -0.02 0.00 -0.04 3.15 3.73 1fd6A11 PHE 4 HB3 0.75 -0.12 -0.03 -0.04 3.06 3.63 1fd6A11 PHE 4 HD2 0.30 0.03 -0.08 -0.04 7.28 7.49 1fd6A11 PHE 4 HE2 0.24 0.01 -0.21 -0.04 7.38 7.38 1fd6A11 PHE 4 HZ 0.12 -0.16 0.01 -0.04 7.32 7.24 1fd6A11 LYS 5 H 0.33 0.08 0.18 -0.55 8.42 8.46 1fd6A11 LYS 5 HA 0.11 0.32 1.09 -0.75 4.32 5.09 1fd6A11 LYS 5 HB2 0.07 0.10 -0.09 -0.04 1.87 1.91 1fd6A11 LYS 5 HB3 0.02 -0.01 0.25 -0.04 1.79 2.02 1fd6A11 LYS 5 HG2 -0.04 0.00 -0.20 -0.04 1.46 1.19 1fd6A11 LYS 5 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 1fd6A11 LYS 5 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 1fd6A11 LYS 5 HD3 -0.03 -0.05 -0.09 -0.04 1.68 1.47 1fd6A11 LYS 5 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1fd6A11 LYS 5 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.83 1fd6A11 LEU 6 H -0.48 0.64 0.29 -0.55 8.37 8.27 1fd6A11 LEU 6 HA -0.28 0.24 0.93 -0.75 4.35 4.49 1fd6A11 LEU 6 HB2 -1.72 -0.13 -0.00 -0.04 1.64 -0.26 1fd6A11 LEU 6 HB3 -0.70 0.01 0.12 -0.04 1.64 1.03 1fd6A11 LEU 6 HG -0.22 0.35 -0.25 -0.04 1.64 1.49 1fd6A11 LEU 6 HD13 -0.64 -0.02 -0.11 -0.04 0.93 0.12 1fd6A11 LEU 6 HD23 0.38 -0.03 -0.07 -0.04 0.89 1.12 1fd6A11 ILE 7 H -0.19 0.67 0.39 -0.55 8.25 8.57 1fd6A11 ILE 7 HA -0.08 0.12 0.58 -0.75 4.18 4.05 1fd6A11 ILE 7 HB -0.11 0.10 0.20 -0.04 1.89 2.04 1fd6A11 ILE 7 HG12 -0.07 0.01 0.05 -0.04 1.49 1.44 1fd6A11 ILE 7 HG13 -0.06 -0.11 0.16 -0.04 1.21 1.16 1fd6A11 ILE 7 HG23 -0.17 -0.10 0.04 -0.04 0.93 0.66 1fd6A11 ILE 7 HD13 -0.05 0.03 0.05 -0.04 0.88 0.87 1fd6A11 ILE 8 H -0.05 0.32 0.11 -0.55 8.25 8.08 1fd6A11 ILE 8 HA -0.02 0.16 0.77 -0.75 4.18 4.34 1fd6A11 ILE 8 HB 0.02 -0.20 0.00 -0.04 1.89 1.68 1fd6A11 ILE 8 HG12 0.20 0.06 -0.39 -0.04 1.49 1.31 1fd6A11 ILE 8 HG13 0.02 0.02 -0.74 -0.04 1.21 0.48 1fd6A11 ILE 8 HG23 0.06 0.05 -0.41 -0.04 0.93 0.59 1fd6A11 ILE 8 HD13 0.13 -0.03 -0.43 -0.04 0.88 0.51 1fd6A11 ASN 9 H -0.10 0.29 -0.16 -0.55 8.53 8.02 1fd6A11 ASN 9 HA -0.04 0.20 0.75 -0.75 4.76 4.91 1fd6A11 ASN 9 HB2 -0.09 0.25 0.27 -0.04 2.88 3.26 1fd6A11 ASN 9 HB3 -0.06 -0.10 0.37 -0.04 2.79 2.95 1fd6A11 ASN 9 HD21 -0.07 0.00 0.01 -0.04 7.03 6.93 1fd6A11 ASN 9 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.65 1fd6A11 GLY 10 H -0.02 0.39 -0.57 -0.55 8.43 7.69 1fd6A11 GLY 10 HA2 -0.02 0.06 0.89 -0.51 4.01 4.43 1fd6A11 GLY 10 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 1fd6A11 LYS 11 H -0.00 0.11 0.14 -0.55 8.42 8.11 1fd6A11 LYS 11 HA -0.00 0.15 0.45 -0.75 4.32 4.16 1fd6A11 LYS 11 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1fd6A11 LYS 11 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 1fd6A11 LYS 11 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1fd6A11 LYS 11 HG3 -0.00 0.03 0.13 -0.04 1.46 1.58 1fd6A11 LYS 11 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1fd6A11 LYS 11 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1fd6A11 LYS 11 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1fd6A11 LYS 11 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1fd6A11 THR 12 H -0.01 -0.12 -0.47 -0.55 8.28 7.13 1fd6A11 THR 12 HA -0.01 0.18 0.71 -0.75 4.39 4.52 1fd6A11 THR 12 HB -0.02 -0.11 -0.11 -0.04 4.32 4.04 1fd6A11 THR 12 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 1fd6A11 LEU 13 H -0.00 -0.00 -0.11 -0.55 8.37 7.70 1fd6A11 LEU 13 HA 0.01 0.19 0.66 -0.75 4.35 4.46 1fd6A11 LEU 13 HB2 -0.01 -0.11 -0.23 -0.04 1.64 1.25 1fd6A11 LEU 13 HB3 0.05 -0.01 -0.11 -0.04 1.64 1.54 1fd6A11 LEU 13 HG 0.01 0.23 0.08 -0.04 1.64 1.92 1fd6A11 LEU 13 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1fd6A11 LEU 13 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 1fd6A11 LYS 14 H 0.03 0.22 0.16 -0.55 8.42 8.28 1fd6A11 LYS 14 HA 0.01 0.40 0.81 -0.75 4.32 4.79 1fd6A11 LYS 14 HB2 0.01 -0.06 -0.21 -0.04 1.87 1.56 1fd6A11 LYS 14 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1fd6A11 LYS 14 HG2 -0.01 0.11 0.30 -0.04 1.46 1.81 1fd6A11 LYS 14 HG3 -0.00 0.18 -0.01 -0.04 1.46 1.58 1fd6A11 LYS 14 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1fd6A11 LYS 14 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1fd6A11 LYS 14 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 1fd6A11 LYS 14 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1fd6A11 GLY 15 H 0.00 0.23 0.22 -0.55 8.43 8.34 1fd6A11 GLY 15 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 1fd6A11 GLY 15 HA3 0.02 0.18 0.92 -0.51 4.01 4.62 1fd6A11 GLU 16 H 0.02 0.28 0.19 -0.55 8.60 8.54 1fd6A11 GLU 16 HA -0.03 0.17 0.68 -0.75 4.29 4.36 1fd6A11 GLU 16 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.04 1fd6A11 GLU 16 HB3 -0.02 0.05 -0.23 -0.04 1.99 1.75 1fd6A11 GLU 16 HG2 0.01 -0.09 0.00 -0.04 2.34 2.21 1fd6A11 GLU 16 HG3 0.01 0.02 -0.20 -0.04 2.34 2.12 1fd6A11 THR 17 H -0.05 0.37 0.20 -0.55 8.28 8.25 1fd6A11 THR 17 HA 0.01 0.12 0.76 -0.75 4.39 4.53 1fd6A11 THR 17 HB -0.13 -0.04 0.04 -0.04 4.32 4.15 1fd6A11 THR 17 HG23 -0.12 0.02 -0.00 -0.04 1.22 1.07 1fd6A11 THR 18 H 0.09 0.21 0.21 -0.55 8.28 8.24 1fd6A11 THR 18 HA 0.41 0.29 1.03 -0.75 4.39 5.36 1fd6A11 THR 18 HB 0.12 0.07 0.08 -0.04 4.32 4.54 1fd6A11 THR 18 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.03 1fd6A11 THR 19 H 0.25 0.45 0.24 -0.55 8.28 8.67 1fd6A11 THR 19 HA -0.01 0.11 0.54 -0.75 4.39 4.28 1fd6A11 THR 19 HB -0.34 0.14 -0.28 -0.04 4.32 3.79 1fd6A11 THR 19 HG23 -0.38 -0.01 -0.20 -0.04 1.22 0.58 1fd6A11 GLU 20 H -0.01 0.16 0.13 -0.55 8.60 8.33 1fd6A11 GLU 20 HA 0.06 0.18 0.71 -0.75 4.29 4.48 1fd6A11 GLU 20 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1fd6A11 GLU 20 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 1fd6A11 GLU 20 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1fd6A11 GLU 20 HG3 0.02 0.07 -0.10 -0.04 2.34 2.29 1fd6A11 ALA 21 H 0.13 0.50 0.10 -0.55 8.40 8.58 1fd6A11 ALA 21 HA 0.08 0.12 0.67 -0.75 4.34 4.45 1fd6A11 ALA 21 HB3 0.26 -0.02 -0.25 -0.04 1.41 1.36 1fd6A11 VAL 22 H 0.09 0.17 0.14 -0.55 8.24 8.09 1fd6A11 VAL 22 HA 0.08 0.11 0.47 -0.75 4.13 4.04 1fd6A11 VAL 22 HB 0.05 0.05 0.14 -0.04 2.12 2.33 1fd6A11 VAL 22 HG13 0.06 -0.04 0.04 -0.04 0.97 0.98 1fd6A11 VAL 22 HG23 0.05 0.02 0.01 -0.04 0.95 1.00 1fd6A11 ASP 23 H 0.21 0.06 -0.12 -0.55 8.40 8.01 1fd6A11 ASP 23 HA 0.58 0.23 0.43 -0.75 4.63 5.12 1fd6A11 ASP 23 HB2 0.15 -0.07 0.15 -0.04 2.71 2.90 1fd6A11 ASP 23 HB3 0.15 0.34 -0.10 -0.04 2.70 3.05 1fd6A11 ALA 24 H 0.15 0.30 0.13 -0.55 8.40 8.44 1fd6A11 ALA 24 HA -0.71 0.02 0.39 -0.75 4.34 3.29 1fd6A11 ALA 24 HB3 -0.36 0.06 0.07 -0.04 1.41 1.14 1fd6A11 ALA 25 H -0.04 0.09 -0.47 -0.55 8.40 7.44 1fd6A11 ALA 25 HA -0.05 0.10 0.33 -0.75 4.34 3.96 1fd6A11 ALA 25 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1fd6A11 THR 26 H -0.03 0.42 -0.37 -0.55 8.28 7.75 1fd6A11 THR 26 HA -0.05 0.23 0.86 -0.75 4.39 4.67 1fd6A11 THR 26 HB 0.04 -0.09 0.09 -0.04 4.32 4.31 1fd6A11 THR 26 HG23 -0.02 0.03 0.08 -0.04 1.22 1.28 1fd6A11 ALA 27 H -0.13 0.21 0.02 -0.55 8.40 7.95 1fd6A11 ALA 27 HA -0.07 0.14 0.41 -0.75 4.34 4.07 1fd6A11 ALA 27 HB3 -0.23 0.03 -0.00 -0.04 1.41 1.16 1fd6A11 GLU 28 H -0.24 0.39 0.01 -0.55 8.60 8.21 1fd6A11 GLU 28 HA -0.49 0.01 0.32 -0.75 4.29 3.38 1fd6A11 GLU 28 HB2 -0.12 0.01 0.09 -0.04 2.09 2.03 1fd6A11 GLU 28 HB3 -0.17 0.10 -0.04 -0.04 1.99 1.83 1fd6A11 GLU 28 HG2 -0.41 0.00 -0.08 -0.04 2.34 1.81 1fd6A11 GLU 28 HG3 -0.43 -0.04 -0.01 -0.04 2.34 1.82 1fd6A11 LYS 29 H -0.15 0.12 -0.68 -0.55 8.42 7.15 1fd6A11 LYS 29 HA -0.12 0.05 0.31 -0.75 4.32 3.81 1fd6A11 LYS 29 HB2 -0.10 0.20 0.06 -0.04 1.87 1.99 1fd6A11 LYS 29 HB3 -0.08 0.02 0.00 -0.04 1.79 1.70 1fd6A11 LYS 29 HG2 -0.09 -0.03 0.01 -0.04 1.46 1.31 1fd6A11 LYS 29 HG3 -0.09 0.06 0.01 -0.04 1.46 1.40 1fd6A11 LYS 29 HD2 -0.05 0.02 0.13 -0.04 1.69 1.75 1fd6A11 LYS 29 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.61 1fd6A11 LYS 29 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1fd6A11 LYS 29 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 1fd6A11 VAL 30 H -0.18 0.32 -0.29 -0.55 8.24 7.53 1fd6A11 VAL 30 HA -0.10 0.11 0.55 -0.75 4.13 3.93 1fd6A11 VAL 30 HB -0.45 0.06 0.13 -0.04 2.12 1.82 1fd6A11 VAL 30 HG13 -0.27 -0.00 -0.07 -0.04 0.97 0.59 1fd6A11 VAL 30 HG23 -0.14 0.00 0.02 -0.04 0.95 0.80 1fd6A11 PHE 31 H -0.22 0.54 -0.01 -0.55 8.34 8.09 1fd6A11 PHE 31 HA 0.09 0.08 0.37 -0.75 4.62 4.41 1fd6A11 PHE 31 HB2 -0.25 -0.00 0.05 -0.04 3.15 2.91 1fd6A11 PHE 31 HB3 0.32 -0.02 -0.07 -0.04 3.06 3.25 1fd6A11 PHE 31 HD2 -0.34 -0.04 -0.20 -0.04 7.28 6.66 1fd6A11 PHE 31 HE2 0.05 -0.03 -0.31 -0.04 7.38 7.05 1fd6A11 PHE 31 HZ 0.08 0.07 -0.27 -0.04 7.32 7.16 1fd6A11 LYS 32 H -0.05 0.73 -0.20 -0.55 8.42 8.34 1fd6A11 LYS 32 HA -0.17 -0.01 0.37 -0.75 4.32 3.75 1fd6A11 LYS 32 HB2 -0.39 -0.00 0.07 -0.04 1.87 1.51 1fd6A11 LYS 32 HB3 -0.15 0.08 0.10 -0.04 1.79 1.77 1fd6A11 LYS 32 HG2 -0.14 0.01 -0.22 -0.04 1.46 1.08 1fd6A11 LYS 32 HG3 -0.31 -0.05 -0.02 -0.04 1.46 1.04 1fd6A11 LYS 32 HD2 -0.35 -0.04 -0.06 -0.04 1.69 1.20 1fd6A11 LYS 32 HD3 -0.20 0.02 -0.08 -0.04 1.68 1.37 1fd6A11 LYS 32 HE2 -0.13 0.01 -0.05 -0.04 2.99 2.77 1fd6A11 LYS 32 HE3 -0.12 0.00 -0.08 -0.04 2.99 2.75 1fd6A11 GLN 33 H -0.01 0.37 -0.30 -0.55 8.47 7.99 1fd6A11 GLN 33 HA 0.00 0.01 0.37 -0.75 4.36 3.99 1fd6A11 GLN 33 HB2 -0.02 0.08 0.16 -0.04 2.15 2.32 1fd6A11 GLN 33 HB3 0.02 0.13 0.12 -0.04 2.02 2.25 1fd6A11 GLN 33 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1fd6A11 GLN 33 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.27 1fd6A11 GLN 33 HE21 0.00 -0.03 0.06 -0.04 6.97 6.96 1fd6A11 GLN 33 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1fd6A11 TYR 34 H 0.23 0.29 -0.57 -0.55 8.29 7.69 1fd6A11 TYR 34 HA 0.06 0.05 0.41 -0.75 4.56 4.33 1fd6A11 TYR 34 HB2 0.08 0.02 0.06 -0.04 3.06 3.18 1fd6A11 TYR 34 HB3 0.21 0.10 0.22 -0.04 2.98 3.46 1fd6A11 TYR 34 HD2 0.18 0.03 -0.05 -0.04 7.15 7.26 1fd6A11 TYR 34 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 1fd6A11 ALA 35 H 0.36 0.64 -0.05 -0.55 8.40 8.80 1fd6A11 ALA 35 HA -0.09 0.02 0.43 -0.75 4.34 3.94 1fd6A11 ALA 35 HB3 0.49 0.03 0.06 -0.04 1.41 1.94 1fd6A11 ASN 36 H 0.08 0.78 -0.16 -0.55 8.53 8.68 1fd6A11 ASN 36 HA 0.03 -0.03 0.32 -0.75 4.76 4.32 1fd6A11 ASN 36 HB2 -0.01 0.06 0.03 -0.04 2.88 2.91 1fd6A11 ASN 36 HB3 0.00 0.03 0.14 -0.04 2.79 2.92 1fd6A11 ASN 36 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.86 1fd6A11 ASN 36 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1fd6A11 ASP 37 H -0.01 0.48 -0.18 -0.55 8.40 8.15 1fd6A11 ASP 37 HA -0.02 0.01 0.34 -0.75 4.63 4.21 1fd6A11 ASP 37 HB2 -0.01 0.19 0.18 -0.04 2.71 3.02 1fd6A11 ASP 37 HB3 -0.05 0.03 -0.00 -0.04 2.70 2.64 1fd6A11 ASN 38 H -0.11 0.21 -0.46 -0.55 8.53 7.63 1fd6A11 ASN 38 HA -0.07 0.07 0.48 -0.75 4.76 4.49 1fd6A11 ASN 38 HB2 -0.22 0.02 0.14 -0.04 2.88 2.79 1fd6A11 ASN 38 HB3 -0.12 -0.11 -0.11 -0.04 2.79 2.41 1fd6A11 ASN 38 HD21 -0.44 0.79 0.18 -0.04 7.03 7.52 1fd6A11 ASN 38 HD22 -0.30 -0.10 -0.02 -0.04 7.74 7.28 1fd6A11 GLY 39 H -0.02 0.70 0.01 -0.55 8.43 8.56 1fd6A11 GLY 39 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1fd6A11 GLY 39 HA3 0.00 0.18 0.88 -0.51 4.01 4.56 1fd6A11 ILE 40 H 0.05 0.60 0.11 -0.55 8.25 8.46 1fd6A11 ILE 40 HA 0.04 0.11 0.65 -0.75 4.18 4.23 1fd6A11 ILE 40 HB 0.15 -0.01 0.15 -0.04 1.89 2.14 1fd6A11 ILE 40 HG12 -0.01 -0.08 -0.15 -0.04 1.49 1.21 1fd6A11 ILE 40 HG13 -0.03 0.04 -0.23 -0.04 1.21 0.96 1fd6A11 ILE 40 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1fd6A11 ILE 40 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 1fd6A11 ASP 41 H 0.08 0.36 -0.47 -0.55 8.40 7.82 1fd6A11 ASP 41 HA 0.23 0.07 0.43 -0.75 4.63 4.61 1fd6A11 ASP 41 HB2 0.08 0.04 0.13 -0.04 2.71 2.92 1fd6A11 ASP 41 HB3 0.07 -0.00 0.00 -0.04 2.70 2.73 1fd6A11 GLY 42 H 0.22 0.45 -0.45 -0.55 8.43 8.10 1fd6A11 GLY 42 HA2 0.06 0.22 0.53 -0.51 4.01 4.31 1fd6A11 GLY 42 HA3 0.02 -0.25 -0.13 -0.51 4.01 3.14 1fd6A11 GLU 43 H -0.01 0.09 0.14 -0.55 8.60 8.28 1fd6A11 GLU 43 HA 0.18 0.18 0.94 -0.75 4.29 4.84 1fd6A11 GLU 43 HB2 0.06 0.04 0.06 -0.04 2.09 2.22 1fd6A11 GLU 43 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1fd6A11 GLU 43 HG2 -0.03 -0.12 0.26 -0.04 2.34 2.42 1fd6A11 GLU 43 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 1fd6A11 TRP 44 H 0.56 0.17 0.03 -0.55 7.97 8.17 1fd6A11 TRP 44 HA 0.08 0.08 0.29 -0.75 4.62 4.31 1fd6A11 TRP 44 HB2 0.07 0.03 0.07 -0.04 3.23 3.36 1fd6A11 TRP 44 HB3 0.14 -0.06 -0.10 -0.04 3.23 3.17 1fd6A11 TRP 44 HD1 0.04 0.10 -0.20 -0.04 7.22 7.12 1fd6A11 TRP 44 HE1 0.04 0.16 -0.03 -0.04 10.20 10.32 1fd6A11 TRP 44 HE3 0.33 -0.05 -0.11 -0.04 7.59 7.71 1fd6A11 TRP 44 HZ2 0.08 0.04 -0.07 -0.04 7.44 7.45 1fd6A11 TRP 44 HZ3 -0.19 -0.07 -0.12 -0.04 7.13 6.71 1fd6A11 TRP 44 HH2 0.11 0.05 -0.31 -0.04 7.19 7.00 1fd6A11 THR 45 H 0.13 0.08 0.20 -0.55 8.28 8.14 1fd6A11 THR 45 HA 0.14 0.08 0.69 -0.75 4.39 4.55 1fd6A11 THR 45 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 1fd6A11 THR 45 HG23 0.06 0.02 -0.17 -0.04 1.22 1.08 1fd6A11 TYR 46 H 0.15 0.20 0.15 -0.55 8.29 8.24 1fd6A11 TYR 46 HA -0.23 0.19 0.83 -0.75 4.56 4.59 1fd6A11 TYR 46 HB2 -0.39 -0.02 -0.05 -0.04 3.06 2.56 1fd6A11 TYR 46 HB3 -0.10 0.04 0.10 -0.04 2.98 2.98 1fd6A11 TYR 46 HD2 -0.60 -0.00 -0.13 -0.04 7.15 6.38 1fd6A11 TYR 46 HE2 0.14 0.01 -0.09 -0.04 6.85 6.88 1fd6A11 ASP 47 H -0.60 0.16 0.13 -0.55 8.40 7.54 1fd6A11 ASP 47 HA -0.25 0.20 0.90 -0.75 4.63 4.72 1fd6A11 ASP 47 HB2 -0.24 0.16 0.15 -0.04 2.71 2.74 1fd6A11 ASP 47 HB3 -0.21 -0.14 0.02 -0.04 2.70 2.33 1fd6A11 ASP 48 H -0.20 0.27 0.17 -0.55 8.40 8.09 1fd6A11 ASP 48 HA -0.19 0.09 0.51 -0.75 4.63 4.29 1fd6A11 ASP 48 HB2 0.08 0.02 0.10 -0.04 2.71 2.86 1fd6A11 ASP 48 HB3 -0.02 0.03 0.08 -0.04 2.70 2.76 1fd6A11 ALA 49 H -0.12 0.02 -0.10 -0.55 8.40 7.66 1fd6A11 ALA 49 HA -0.05 0.09 0.36 -0.75 4.34 3.99 1fd6A11 ALA 49 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 1fd6A11 THR 50 H -0.14 -0.06 -0.42 -0.55 8.28 7.12 1fd6A11 THR 50 HA -0.06 0.22 0.69 -0.75 4.39 4.48 1fd6A11 THR 50 HB -0.05 0.06 0.08 -0.04 4.32 4.36 1fd6A11 THR 50 HG23 -0.05 -0.02 -0.30 -0.04 1.22 0.81 1fd6A11 LYS 51 H -0.19 0.04 -0.11 -0.55 8.42 7.60 1fd6A11 LYS 51 HA -0.30 -0.03 0.45 -0.75 4.32 3.68 1fd6A11 LYS 51 HB2 -0.08 0.07 -0.55 -0.04 1.87 1.27 1fd6A11 LYS 51 HB3 -0.04 -0.01 0.14 -0.04 1.79 1.83 1fd6A11 LYS 51 HG2 -0.22 -0.05 -0.07 -0.04 1.46 1.08 1fd6A11 LYS 51 HG3 0.61 -0.10 0.03 -0.04 1.46 1.96 1fd6A11 LYS 51 HD2 0.24 -0.07 0.01 -0.04 1.69 1.82 1fd6A11 LYS 51 HD3 0.02 0.09 0.02 -0.04 1.68 1.77 1fd6A11 LYS 51 HE2 -0.15 0.01 -0.10 -0.04 2.99 2.71 1fd6A11 LYS 51 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1fd6A11 THR 52 H -0.36 -0.02 0.13 -0.55 8.28 7.48 1fd6A11 THR 52 HA 0.07 -0.00 0.89 -0.75 4.39 4.59 1fd6A11 THR 52 HB -0.11 -0.15 0.04 -0.04 4.32 4.06 1fd6A11 THR 52 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 1fd6A11 PHE 53 H 0.28 0.06 0.11 -0.55 8.34 8.24 1fd6A11 PHE 53 HA 0.13 0.02 0.49 -0.75 4.62 4.49 1fd6A11 PHE 53 HB2 -0.27 0.01 0.06 -0.04 3.15 2.91 1fd6A11 PHE 53 HB3 0.09 0.00 -0.02 -0.04 3.06 3.10 1fd6A11 PHE 53 HD2 0.31 0.03 -0.10 -0.04 7.28 7.48 1fd6A11 PHE 53 HE2 -0.20 0.03 -0.06 -0.04 7.38 7.11 1fd6A11 PHE 53 HZ -0.40 -0.07 0.06 -0.04 7.32 6.87 1fd6A11 THR 54 H 0.00 0.43 0.40 -0.55 8.28 8.57 1fd6A11 THR 54 HA -0.21 0.06 1.05 -0.75 4.39 4.54 1fd6A11 THR 54 HB -0.08 -0.00 0.32 -0.04 4.32 4.52 1fd6A11 THR 54 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 1fd6A11 VAL 55 H -0.53 0.18 0.04 -0.55 8.24 7.39 1fd6A11 VAL 55 HA -0.54 0.33 0.50 -0.75 4.13 3.67 1fd6A11 VAL 55 HB -2.56 -0.04 -0.12 -0.04 2.12 -0.64 1fd6A11 VAL 55 HG13 -0.42 0.02 -0.15 -0.04 0.97 0.38 1fd6A11 VAL 55 HG23 -0.23 0.06 -0.16 -0.04 0.95 0.58 1fd6A11 THR 56 H -0.16 -0.08 0.01 -0.55 8.28 7.49 1fd6A11 THR 56 HA -0.08 0.18 0.56 -0.75 4.39 4.29 1fd6A11 THR 56 HB -0.05 -0.09 0.10 -0.04 4.32 4.23 1fd6A11 THR 56 HG23 -0.03 0.06 0.01 -0.04 1.22 1.22 1fd6A11 GLU 57 H -0.03 0.28 -0.04 -0.55 8.60 8.26 1fd6A11 GLU 57 HA 0.02 0.23 0.47 -0.75 4.29 4.25 1fd6A11 GLU 57 HB2 0.01 -0.11 -0.03 -0.04 2.09 1.92 1fd6A11 GLU 57 HB3 0.00 -0.18 0.18 -0.04 1.99 1.95 1fd6A11 GLU 57 HG2 0.04 0.12 -0.29 -0.04 2.34 2.17 1fd6A11 GLU 57 HG3 0.03 0.13 0.08 -0.04 2.34 2.54