============================================================================= 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 3 1.000 10.203 0.148 -0.205 -99.200 -91.000 TYR 33 0.840 -3.045 -4.850 6.116 -99.200 -91.000 TRP 43 1.040 -3.495 -0.739 -4.571 -99.200 -91.000 TRP6 43 1.020 -1.848 -2.024 -3.411 -99.200 -91.000 TYR 45 0.840 6.392 5.125 -5.649 -99.200 -91.000 TRP 52 1.040 3.727 2.030 -2.759 -99.200 -91.000 TRP6 52 1.020 3.419 1.549 -5.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA16 THR 1 HA -0.03 -0.12 0.19 -0.75 4.39 3.67 1fclA16 THR 1 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 1fclA16 THR 1 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 1fclA16 THR 2 H -0.05 -0.01 0.05 -0.55 8.28 7.73 1fclA16 THR 2 HA -0.27 0.13 0.69 -0.75 4.39 4.18 1fclA16 THR 2 HB -0.16 -0.03 0.06 -0.04 4.32 4.14 1fclA16 THR 2 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1fclA16 PHE 3 H -0.56 0.10 0.29 -0.55 8.34 7.61 1fclA16 PHE 3 HA 0.21 0.34 0.62 -0.75 4.62 5.04 1fclA16 PHE 3 HB2 0.11 -0.05 0.19 -0.04 3.15 3.35 1fclA16 PHE 3 HB3 0.28 -0.03 0.12 -0.04 3.06 3.40 1fclA16 PHE 3 HD2 0.15 0.09 -0.03 -0.04 7.28 7.45 1fclA16 PHE 3 HE2 0.10 -0.03 -0.12 -0.04 7.38 7.28 1fclA16 PHE 3 HZ 0.07 0.07 -0.26 -0.04 7.32 7.16 1fclA16 LYS 4 H 0.48 0.39 0.46 -0.55 8.42 9.20 1fclA16 LYS 4 HA 0.13 0.24 1.05 -0.75 4.32 4.99 1fclA16 LYS 4 HB2 0.10 0.19 -0.21 -0.04 1.87 1.91 1fclA16 LYS 4 HB3 0.11 -0.15 0.09 -0.04 1.79 1.80 1fclA16 LYS 4 HG2 0.05 -0.09 -0.05 -0.04 1.46 1.33 1fclA16 LYS 4 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 1fclA16 LYS 4 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 1fclA16 LYS 4 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1fclA16 LYS 4 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 1fclA16 LYS 4 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1fclA16 LEU 5 H 0.05 0.82 0.40 -0.55 8.37 9.10 1fclA16 LEU 5 HA 0.15 0.00 0.69 -0.75 4.35 4.44 1fclA16 LEU 5 HB2 0.00 -0.04 -0.41 -0.04 1.64 1.16 1fclA16 LEU 5 HB3 -0.11 -0.00 -0.16 -0.04 1.64 1.33 1fclA16 LEU 5 HG -0.07 -0.11 -0.12 -0.04 1.64 1.29 1fclA16 LEU 5 HD13 -0.39 -0.00 -0.11 -0.04 0.93 0.38 1fclA16 LEU 5 HD23 -0.68 0.05 -0.34 -0.04 0.89 -0.12 1fclA16 ILE 6 H -0.03 0.28 -0.03 -0.55 8.25 7.92 1fclA16 ILE 6 HA -0.03 0.20 1.02 -0.75 4.18 4.61 1fclA16 ILE 6 HB -0.03 -0.02 0.20 -0.04 1.89 2.01 1fclA16 ILE 6 HG12 0.00 -0.11 -0.12 -0.04 1.49 1.22 1fclA16 ILE 6 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 1fclA16 ILE 6 HG23 -0.02 0.07 -0.02 -0.04 0.93 0.91 1fclA16 ILE 6 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1fclA16 ILE 7 H -0.03 0.53 0.06 -0.55 8.25 8.26 1fclA16 ILE 7 HA -0.08 0.11 0.57 -0.75 4.18 4.02 1fclA16 ILE 7 HB 0.01 -0.18 -0.14 -0.04 1.89 1.55 1fclA16 ILE 7 HG12 0.06 0.03 -0.26 -0.04 1.49 1.28 1fclA16 ILE 7 HG13 0.01 -0.03 -0.39 -0.04 1.21 0.76 1fclA16 ILE 7 HG23 0.01 0.04 -0.29 -0.04 0.93 0.66 1fclA16 ILE 7 HD13 0.17 0.04 -0.28 -0.04 0.88 0.76 1fclA16 ASN 8 H -0.06 0.40 0.09 -0.55 8.53 8.41 1fclA16 ASN 8 HA -0.01 0.22 0.85 -0.75 4.76 5.07 1fclA16 ASN 8 HB2 -0.02 -0.06 -0.27 -0.04 2.88 2.48 1fclA16 ASN 8 HB3 0.00 -0.03 0.18 -0.04 2.79 2.91 1fclA16 ASN 8 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1fclA16 ASN 8 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1fclA16 GLY 9 H -0.00 0.39 -0.13 -0.55 8.43 8.15 1fclA16 GLY 9 HA2 0.02 -0.02 0.66 -0.51 4.01 4.16 1fclA16 GLY 9 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 1fclA16 LYS 10 H 0.02 0.13 0.18 -0.55 8.42 8.19 1fclA16 LYS 10 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1fclA16 LYS 10 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1fclA16 LYS 10 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1fclA16 LYS 10 HG2 0.02 0.06 0.08 -0.04 1.46 1.58 1fclA16 LYS 10 HG3 0.02 -0.06 0.16 -0.04 1.46 1.54 1fclA16 LYS 10 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 1fclA16 LYS 10 HD3 0.01 -0.01 0.04 -0.04 1.68 1.69 1fclA16 LYS 10 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1fclA16 LYS 10 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1fclA16 THR 11 H 0.01 -0.16 -0.40 -0.55 8.28 7.18 1fclA16 THR 11 HA 0.00 0.21 0.81 -0.75 4.39 4.66 1fclA16 THR 11 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1fclA16 THR 11 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1fclA16 LEU 12 H 0.00 -0.10 0.02 -0.55 8.37 7.75 1fclA16 LEU 12 HA 0.01 0.10 0.56 -0.75 4.35 4.27 1fclA16 LEU 12 HB2 -0.00 -0.09 0.10 -0.04 1.64 1.60 1fclA16 LEU 12 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1fclA16 LEU 12 HG -0.00 -0.10 -0.02 -0.04 1.64 1.47 1fclA16 LEU 12 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 1fclA16 LEU 12 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1fclA16 LYS 13 H 0.01 0.22 0.23 -0.55 8.42 8.33 1fclA16 LYS 13 HA 0.01 0.17 0.62 -0.75 4.32 4.36 1fclA16 LYS 13 HB2 0.01 -0.02 -0.06 -0.04 1.87 1.76 1fclA16 LYS 13 HB3 0.00 -0.07 0.18 -0.04 1.79 1.85 1fclA16 LYS 13 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1fclA16 LYS 13 HG3 0.00 -0.01 -0.95 -0.04 1.46 0.47 1fclA16 LYS 13 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 1fclA16 LYS 13 HD3 0.00 -0.06 0.01 -0.04 1.68 1.58 1fclA16 LYS 13 HE2 0.00 -0.02 -0.14 -0.04 2.99 2.79 1fclA16 LYS 13 HE3 0.00 0.09 -0.19 -0.04 2.99 2.85 1fclA16 GLY 14 H 0.00 0.32 0.31 -0.55 8.43 8.52 1fclA16 GLY 14 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 1fclA16 GLY 14 HA3 0.02 0.21 0.95 -0.51 4.01 4.67 1fclA16 GLU 15 H -0.00 0.26 0.26 -0.55 8.60 8.56 1fclA16 GLU 15 HA -0.02 0.19 0.96 -0.75 4.29 4.67 1fclA16 GLU 15 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 1fclA16 GLU 15 HB3 -0.01 0.02 -0.16 -0.04 1.99 1.81 1fclA16 GLU 15 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 1fclA16 GLU 15 HG3 -0.01 -0.06 0.11 -0.04 2.34 2.34 1fclA16 THR 16 H -0.03 0.40 0.36 -0.55 8.28 8.46 1fclA16 THR 16 HA -0.08 0.10 0.62 -0.75 4.39 4.27 1fclA16 THR 16 HB -0.23 0.12 -0.25 -0.04 4.32 3.92 1fclA16 THR 16 HG23 -0.12 -0.00 -0.19 -0.04 1.22 0.87 1fclA16 THR 17 H -0.05 0.24 0.20 -0.55 8.28 8.11 1fclA16 THR 17 HA 0.08 0.14 0.79 -0.75 4.39 4.64 1fclA16 THR 17 HB 0.03 0.09 0.06 -0.04 4.32 4.46 1fclA16 THR 17 HG23 0.03 0.00 -0.17 -0.04 1.22 1.04 1fclA16 THR 18 H 0.15 0.38 0.11 -0.55 8.28 8.38 1fclA16 THR 18 HA 0.04 0.18 0.75 -0.75 4.39 4.61 1fclA16 THR 18 HB 0.10 -0.06 -0.28 -0.04 4.32 4.04 1fclA16 THR 18 HG23 0.19 -0.02 -0.25 -0.04 1.22 1.10 1fclA16 GLU 19 H 0.05 0.22 0.11 -0.55 8.60 8.44 1fclA16 GLU 19 HA -0.12 0.13 0.96 -0.75 4.29 4.51 1fclA16 GLU 19 HB2 -0.04 0.02 -0.04 -0.04 2.09 1.99 1fclA16 GLU 19 HB3 0.00 0.00 0.17 -0.04 1.99 2.12 1fclA16 GLU 19 HG2 -0.05 0.05 -0.11 -0.04 2.34 2.18 1fclA16 GLU 19 HG3 -0.09 0.03 0.01 -0.04 2.34 2.25 1fclA16 ALA 20 H 0.19 0.24 0.11 -0.55 8.40 8.39 1fclA16 ALA 20 HA 0.11 0.21 0.68 -0.75 4.34 4.59 1fclA16 ALA 20 HB3 0.21 -0.02 -0.06 -0.04 1.41 1.50 1fclA16 VAL 21 H 0.11 0.15 0.15 -0.55 8.24 8.09 1fclA16 VAL 21 HA 0.10 0.12 0.42 -0.75 4.13 4.01 1fclA16 VAL 21 HB 0.05 0.04 0.15 -0.04 2.12 2.33 1fclA16 VAL 21 HG13 0.05 -0.03 0.06 -0.04 0.97 1.00 1fclA16 VAL 21 HG23 0.05 0.01 -0.00 -0.04 0.95 0.97 1fclA16 ASP 22 H 0.14 0.04 -0.12 -0.55 8.40 7.91 1fclA16 ASP 22 HA 0.29 0.28 0.66 -0.75 4.63 5.11 1fclA16 ASP 22 HB2 0.06 0.21 -0.26 -0.04 2.71 2.67 1fclA16 ASP 22 HB3 -0.00 -0.14 -0.03 -0.04 2.70 2.49 1fclA16 ALA 23 H -0.23 0.28 0.15 -0.55 8.40 8.05 1fclA16 ALA 23 HA -1.87 0.08 0.42 -0.75 4.34 2.22 1fclA16 ALA 23 HB3 -0.07 0.06 0.11 -0.04 1.41 1.47 1fclA16 ALA 24 H -0.15 0.09 -0.19 -0.55 8.40 7.61 1fclA16 ALA 24 HA -0.14 0.10 0.31 -0.75 4.34 3.86 1fclA16 ALA 24 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1fclA16 THR 25 H -0.12 0.05 -0.36 -0.55 8.28 7.31 1fclA16 THR 25 HA -0.07 0.10 0.38 -0.75 4.39 4.05 1fclA16 THR 25 HB -0.01 0.00 0.14 -0.04 4.32 4.41 1fclA16 THR 25 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1fclA16 ALA 26 H -0.19 0.35 -0.19 -0.55 8.40 7.83 1fclA16 ALA 26 HA 0.00 0.04 0.31 -0.75 4.34 3.94 1fclA16 ALA 26 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1fclA16 GLU 27 H -0.38 0.59 -0.00 -0.55 8.60 8.26 1fclA16 GLU 27 HA -0.25 -0.02 0.23 -0.75 4.29 3.50 1fclA16 GLU 27 HB2 -0.66 -0.02 0.01 -0.04 2.09 1.38 1fclA16 GLU 27 HB3 -1.43 0.02 0.06 -0.04 1.99 0.60 1fclA16 GLU 27 HG2 -0.40 0.14 0.14 -0.04 2.34 2.18 1fclA16 GLU 27 HG3 -0.34 0.07 -0.14 -0.04 2.34 1.89 1fclA16 LYS 28 H -0.17 0.29 -0.85 -0.55 8.42 7.14 1fclA16 LYS 28 HA -0.15 0.02 0.42 -0.75 4.32 3.86 1fclA16 LYS 28 HB2 -0.08 0.25 0.19 -0.04 1.87 2.20 1fclA16 LYS 28 HB3 -0.08 -0.05 0.05 -0.04 1.79 1.67 1fclA16 LYS 28 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.25 1fclA16 LYS 28 HG3 -0.17 0.11 0.06 -0.04 1.46 1.43 1fclA16 LYS 28 HD2 -0.10 -0.02 -0.19 -0.04 1.69 1.35 1fclA16 LYS 28 HD3 -0.07 -0.00 0.12 -0.04 1.68 1.69 1fclA16 LYS 28 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1fclA16 LYS 28 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1fclA16 VAL 29 H -0.04 0.51 0.07 -0.55 8.24 8.23 1fclA16 VAL 29 HA 0.02 0.03 0.46 -0.75 4.13 3.89 1fclA16 VAL 29 HB 0.01 0.14 0.20 -0.04 2.12 2.43 1fclA16 VAL 29 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1fclA16 VAL 29 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 1fclA16 LEU 30 H 0.02 0.51 -0.28 -0.55 8.37 8.06 1fclA16 LEU 30 HA 0.08 0.03 0.29 -0.75 4.35 4.00 1fclA16 LEU 30 HB2 0.05 0.06 -0.01 -0.04 1.64 1.71 1fclA16 LEU 30 HB3 -0.03 -0.01 -0.13 -0.04 1.64 1.43 1fclA16 LEU 30 HG -0.08 -0.05 -0.34 -0.04 1.64 1.14 1fclA16 LEU 30 HD13 -0.08 0.00 -0.29 -0.04 0.93 0.52 1fclA16 LEU 30 HD23 -0.00 0.06 -0.32 -0.04 0.89 0.59 1fclA16 LYS 31 H 0.18 0.49 -0.46 -0.55 8.42 8.07 1fclA16 LYS 31 HA 0.58 -0.01 0.33 -0.75 4.32 4.46 1fclA16 LYS 31 HB2 -0.10 0.17 0.20 -0.04 1.87 2.10 1fclA16 LYS 31 HB3 -0.02 0.11 0.10 -0.04 1.79 1.94 1fclA16 LYS 31 HG2 -0.27 -0.04 0.00 -0.04 1.46 1.11 1fclA16 LYS 31 HG3 -0.35 -0.01 -0.02 -0.04 1.46 1.04 1fclA16 LYS 31 HD2 0.05 -0.08 -0.19 -0.04 1.69 1.43 1fclA16 LYS 31 HD3 -0.08 -0.00 -0.09 -0.04 1.68 1.46 1fclA16 LYS 31 HE2 -0.08 0.04 -0.06 -0.04 2.99 2.84 1fclA16 LYS 31 HE3 -0.01 -0.01 -0.31 -0.04 2.99 2.62 1fclA16 GLN 32 H 0.08 0.39 -0.26 -0.55 8.47 8.13 1fclA16 GLN 32 HA 0.04 0.01 0.33 -0.75 4.36 3.99 1fclA16 GLN 32 HB2 0.06 0.20 0.24 -0.04 2.15 2.61 1fclA16 GLN 32 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 1fclA16 GLN 32 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1fclA16 GLN 32 HG3 0.01 -0.02 0.04 -0.04 2.39 2.39 1fclA16 GLN 32 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.95 1fclA16 GLN 32 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1fclA16 TYR 33 H 0.21 0.37 -0.42 -0.55 8.29 7.90 1fclA16 TYR 33 HA 0.02 0.02 0.40 -0.75 4.56 4.25 1fclA16 TYR 33 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 1fclA16 TYR 33 HB3 0.03 0.23 0.14 -0.04 2.98 3.34 1fclA16 TYR 33 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.01 1fclA16 TYR 33 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.71 1fclA16 ILE 34 H 0.23 0.57 -0.17 -0.55 8.25 8.34 1fclA16 ILE 34 HA -0.01 -0.06 0.34 -0.75 4.18 3.70 1fclA16 ILE 34 HB 0.32 0.20 0.13 -0.04 1.89 2.51 1fclA16 ILE 34 HG12 0.25 0.15 0.01 -0.04 1.49 1.86 1fclA16 ILE 34 HG13 0.33 -0.07 -0.14 -0.04 1.21 1.29 1fclA16 ILE 34 HG23 0.26 -0.05 -0.20 -0.04 0.93 0.89 1fclA16 ILE 34 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 1fclA16 ASN 35 H 0.05 0.49 -0.50 -0.55 8.53 8.02 1fclA16 ASN 35 HA 0.02 -0.04 0.29 -0.75 4.76 4.27 1fclA16 ASN 35 HB2 0.02 -0.00 0.09 -0.04 2.88 2.95 1fclA16 ASN 35 HB3 -0.00 0.21 0.09 -0.04 2.79 3.05 1fclA16 ASN 35 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 1fclA16 ASN 35 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1fclA16 ASP 36 H -0.11 0.39 -0.46 -0.55 8.40 7.67 1fclA16 ASP 36 HA -0.06 0.06 0.49 -0.75 4.63 4.37 1fclA16 ASP 36 HB2 -0.11 -0.00 0.11 -0.04 2.71 2.66 1fclA16 ASP 36 HB3 -0.29 0.09 0.19 -0.04 2.70 2.64 1fclA16 ASN 37 H -0.22 0.27 0.00 -0.55 8.53 8.04 1fclA16 ASN 37 HA -0.08 0.03 0.37 -0.75 4.76 4.32 1fclA16 ASN 37 HB2 -0.09 0.00 0.10 -0.04 2.88 2.85 1fclA16 ASN 37 HB3 -0.05 -0.07 0.01 -0.04 2.79 2.63 1fclA16 ASN 37 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.84 1fclA16 ASN 37 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 1fclA16 GLY 38 H -0.03 0.47 -0.44 -0.55 8.43 7.88 1fclA16 GLY 38 HA2 0.01 0.05 0.20 -0.51 4.01 3.75 1fclA16 GLY 38 HA3 -0.00 0.10 0.53 -0.51 4.01 4.12 1fclA16 ILE 39 H 0.03 0.25 -0.16 -0.55 8.25 7.82 1fclA16 ILE 39 HA 0.05 0.15 0.76 -0.75 4.18 4.39 1fclA16 ILE 39 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1fclA16 ILE 39 HG12 0.00 0.06 -0.52 -0.04 1.49 0.99 1fclA16 ILE 39 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.09 1fclA16 ILE 39 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 1fclA16 ILE 39 HD13 0.02 0.02 -0.06 -0.04 0.88 0.81 1fclA16 ASP 40 H 0.08 0.30 -0.27 -0.55 8.40 7.97 1fclA16 ASP 40 HA 0.36 0.12 0.73 -0.75 4.63 5.09 1fclA16 ASP 40 HB2 0.07 0.02 0.02 -0.04 2.71 2.78 1fclA16 ASP 40 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 1fclA16 GLY 41 H 0.32 0.12 -0.27 -0.55 8.43 8.06 1fclA16 GLY 41 HA2 0.09 0.17 0.89 -0.51 4.01 4.66 1fclA16 GLY 41 HA3 0.12 0.11 0.44 -0.51 4.01 4.18 1fclA16 GLU 42 H 0.21 0.57 0.23 -0.55 8.60 9.07 1fclA16 GLU 42 HA 0.19 0.16 0.93 -0.75 4.29 4.82 1fclA16 GLU 42 HB2 0.12 -0.01 0.07 -0.04 2.09 2.22 1fclA16 GLU 42 HB3 0.14 0.01 0.00 -0.04 1.99 2.10 1fclA16 GLU 42 HG2 0.09 0.01 0.03 -0.04 2.34 2.43 1fclA16 GLU 42 HG3 0.09 0.15 -0.02 -0.04 2.34 2.51 1fclA16 TRP 43 H 0.41 0.16 0.12 -0.55 7.97 8.11 1fclA16 TRP 43 HA 0.14 0.12 0.36 -0.75 4.62 4.49 1fclA16 TRP 43 HB2 0.17 -0.04 0.07 -0.04 3.23 3.39 1fclA16 TRP 43 HB3 0.35 -0.08 0.12 -0.04 3.23 3.57 1fclA16 TRP 43 HD1 0.06 -0.26 -0.56 -0.04 7.22 6.42 1fclA16 TRP 43 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1fclA16 TRP 43 HE3 -0.18 -0.07 0.01 -0.04 7.59 7.30 1fclA16 TRP 43 HZ2 -0.01 0.02 -0.07 -0.04 7.44 7.34 1fclA16 TRP 43 HZ3 -0.42 -0.07 -0.01 -0.04 7.13 6.58 1fclA16 TRP 43 HH2 -0.09 -0.03 -0.35 -0.04 7.19 6.68 1fclA16 THR 44 H 0.38 0.12 0.16 -0.55 8.28 8.39 1fclA16 THR 44 HA 0.20 0.11 0.71 -0.75 4.39 4.66 1fclA16 THR 44 HB 0.04 0.07 -0.01 -0.04 4.32 4.38 1fclA16 THR 44 HG23 0.12 0.04 -0.35 -0.04 1.22 0.99 1fclA16 TYR 45 H 0.02 0.13 0.12 -0.55 8.29 8.02 1fclA16 TYR 45 HA -1.05 0.27 0.73 -0.75 4.56 3.75 1fclA16 TYR 45 HB2 -1.35 -0.01 0.07 -0.04 3.06 1.73 1fclA16 TYR 45 HB3 -0.42 -0.01 0.06 -0.04 2.98 2.57 1fclA16 TYR 45 HD2 -1.56 0.13 0.04 -0.04 7.15 5.72 1fclA16 TYR 45 HE2 -0.19 0.01 -0.03 -0.04 6.85 6.59 1fclA16 ASP 46 H -1.58 0.35 0.16 -0.55 8.40 6.78 1fclA16 ASP 46 HA -0.41 0.20 0.85 -0.75 4.63 4.51 1fclA16 ASP 46 HB2 -0.37 -0.15 0.09 -0.04 2.71 2.24 1fclA16 ASP 46 HB3 -0.25 -0.02 0.04 -0.04 2.70 2.43 1fclA16 ASP 47 H -0.30 0.24 0.11 -0.55 8.40 7.91 1fclA16 ASP 47 HA -0.24 0.09 0.47 -0.75 4.63 4.19 1fclA16 ASP 47 HB2 -0.09 -0.00 0.10 -0.04 2.71 2.67 1fclA16 ASP 47 HB3 -0.10 0.02 0.06 -0.04 2.70 2.64 1fclA16 ALA 48 H -0.21 -0.06 -0.48 -0.55 8.40 7.10 1fclA16 ALA 48 HA -0.07 0.09 0.36 -0.75 4.34 3.96 1fclA16 ALA 48 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1fclA16 THR 49 H -0.11 0.00 -0.12 -0.55 8.28 7.50 1fclA16 THR 49 HA -0.01 0.26 0.71 -0.75 4.39 4.60 1fclA16 THR 49 HB -0.02 0.01 -0.17 -0.04 4.32 4.09 1fclA16 THR 49 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 1fclA16 LYS 50 H -0.11 0.13 -0.21 -0.55 8.42 7.69 1fclA16 LYS 50 HA 0.00 0.01 0.43 -0.75 4.32 4.01 1fclA16 LYS 50 HB2 0.26 0.40 -0.11 -0.04 1.87 2.37 1fclA16 LYS 50 HB3 0.63 -0.17 0.17 -0.04 1.79 2.38 1fclA16 LYS 50 HG2 0.36 -0.10 0.01 -0.04 1.46 1.69 1fclA16 LYS 50 HG3 0.14 -0.01 -0.14 -0.04 1.46 1.41 1fclA16 LYS 50 HD2 0.09 0.10 -0.17 -0.04 1.69 1.67 1fclA16 LYS 50 HD3 0.17 0.01 -0.11 -0.04 1.68 1.72 1fclA16 LYS 50 HE2 0.23 -0.07 0.00 -0.04 2.99 3.11 1fclA16 LYS 50 HE3 0.19 -0.04 -0.01 -0.04 2.99 3.08 1fclA16 THR 51 H -0.35 0.07 0.14 -0.55 8.28 7.59 1fclA16 THR 51 HA 0.15 0.19 0.93 -0.75 4.39 4.92 1fclA16 THR 51 HB -0.14 -0.01 0.03 -0.04 4.32 4.16 1fclA16 THR 51 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 1fclA16 TRP 52 H 0.14 0.10 0.20 -0.55 7.97 7.87 1fclA16 TRP 52 HA 0.12 0.22 0.81 -0.75 4.62 5.01 1fclA16 TRP 52 HB2 -0.01 0.12 0.21 -0.04 3.23 3.51 1fclA16 TRP 52 HB3 -0.03 -0.10 0.22 -0.04 3.23 3.27 1fclA16 TRP 52 HD1 0.16 0.10 -0.21 -0.04 7.22 7.23 1fclA16 TRP 52 HE1 0.02 -0.12 -0.02 -0.04 10.20 10.03 1fclA16 TRP 52 HE3 0.35 -0.05 -0.06 -0.04 7.59 7.79 1fclA16 TRP 52 HZ2 -0.39 -0.12 -0.14 -0.04 7.44 6.74 1fclA16 TRP 52 HZ3 0.20 0.01 -0.11 -0.04 7.13 7.19 1fclA16 TRP 52 HH2 -0.13 -0.01 -0.06 -0.04 7.19 6.96 1fclA16 THR 53 H 0.35 0.17 0.33 -0.55 8.28 8.58 1fclA16 THR 53 HA -0.08 0.16 0.74 -0.75 4.39 4.45 1fclA16 THR 53 HB 0.10 -0.16 0.08 -0.04 4.32 4.30 1fclA16 THR 53 HG23 -0.01 0.02 0.09 -0.04 1.22 1.29 1fclA16 VAL 54 H -0.15 0.19 0.09 -0.55 8.24 7.82 1fclA16 VAL 54 HA -0.23 0.07 0.31 -0.75 4.13 3.53 1fclA16 VAL 54 HB -1.81 0.11 -0.16 -0.04 2.12 0.23 1fclA16 VAL 54 HG13 -0.30 -0.01 0.02 -0.04 0.97 0.65 1fclA16 VAL 54 HG23 0.13 -0.06 0.00 -0.04 0.95 0.98 1fclA16 THR 55 H 0.09 0.56 0.23 -0.55 8.28 8.61 1fclA16 THR 55 HA 0.02 0.33 0.70 -0.75 4.39 4.70 1fclA16 THR 55 HB 0.07 -0.05 0.16 -0.04 4.32 4.46 1fclA16 THR 55 HG23 0.03 0.04 0.04 -0.04 1.22 1.30 1fclA16 GLU 56 H 0.04 0.52 0.15 -0.55 8.60 8.76 1fclA16 GLU 56 HA 0.08 0.10 0.17 -0.75 4.29 3.89 1fclA16 GLU 56 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1fclA16 GLU 56 HB3 0.03 0.00 0.15 -0.04 1.99 2.13 1fclA16 GLU 56 HG2 0.05 0.00 -0.07 -0.04 2.34 2.29 1fclA16 GLU 56 HG3 0.03 0.05 0.10 -0.04 2.34 2.48