============================================================================= 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 10.414 0.037 -0.265 -99.200 -91.000 TYR 33 0.840 -2.719 -4.925 6.332 -99.200 -91.000 TRP 43 1.040 -3.063 -0.549 -4.355 -99.200 -91.000 TRP6 43 1.020 -1.595 -1.878 -3.021 -99.200 -91.000 TYR 45 0.840 6.119 4.562 -6.243 -99.200 -91.000 TRP 52 1.040 4.030 2.056 -2.588 -99.200 -91.000 TRP6 52 1.020 3.679 1.590 -4.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA19 THR 1 HA -0.03 -0.12 0.18 -0.75 4.39 3.66 1fclA19 THR 1 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1fclA19 THR 1 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1fclA19 THR 2 H -0.05 0.01 0.01 -0.55 8.28 7.70 1fclA19 THR 2 HA -0.26 0.13 0.64 -0.75 4.39 4.14 1fclA19 THR 2 HB -0.12 0.16 0.12 -0.04 4.32 4.44 1fclA19 THR 2 HG23 -0.45 0.01 0.24 -0.04 1.22 0.97 1fclA19 PHE 3 H -0.60 0.09 0.24 -0.55 8.34 7.52 1fclA19 PHE 3 HA 0.22 0.23 0.55 -0.75 4.62 4.86 1fclA19 PHE 3 HB2 0.11 -0.07 0.16 -0.04 3.15 3.31 1fclA19 PHE 3 HB3 0.30 0.02 0.08 -0.04 3.06 3.42 1fclA19 PHE 3 HD2 0.15 0.08 -0.05 -0.04 7.28 7.43 1fclA19 PHE 3 HE2 0.10 0.01 -0.16 -0.04 7.38 7.29 1fclA19 PHE 3 HZ 0.09 0.15 -0.17 -0.04 7.32 7.35 1fclA19 LYS 4 H 0.39 0.57 0.46 -0.55 8.42 9.29 1fclA19 LYS 4 HA 0.13 0.21 1.08 -0.75 4.32 4.99 1fclA19 LYS 4 HB2 0.10 0.16 -0.04 -0.04 1.87 2.05 1fclA19 LYS 4 HB3 0.11 -0.12 0.10 -0.04 1.79 1.85 1fclA19 LYS 4 HG2 0.05 -0.04 0.10 -0.04 1.46 1.53 1fclA19 LYS 4 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1fclA19 LYS 4 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 1fclA19 LYS 4 HD3 0.03 0.07 -0.03 -0.04 1.68 1.70 1fclA19 LYS 4 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1fclA19 LYS 4 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1fclA19 LEU 5 H 0.06 0.62 0.42 -0.55 8.37 8.93 1fclA19 LEU 5 HA 0.16 -0.01 0.68 -0.75 4.35 4.43 1fclA19 LEU 5 HB2 0.02 -0.02 -0.38 -0.04 1.64 1.21 1fclA19 LEU 5 HB3 -0.10 -0.01 -0.15 -0.04 1.64 1.34 1fclA19 LEU 5 HG -0.09 -0.12 -0.11 -0.04 1.64 1.29 1fclA19 LEU 5 HD13 -0.31 0.00 -0.10 -0.04 0.93 0.48 1fclA19 LEU 5 HD23 -0.72 0.03 -0.32 -0.04 0.89 -0.17 1fclA19 ILE 6 H -0.07 0.23 -0.10 -0.55 8.25 7.76 1fclA19 ILE 6 HA -0.04 0.21 1.05 -0.75 4.18 4.65 1fclA19 ILE 6 HB -0.04 0.01 0.16 -0.04 1.89 1.99 1fclA19 ILE 6 HG12 0.00 -0.11 -0.39 -0.04 1.49 0.95 1fclA19 ILE 6 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.12 1fclA19 ILE 6 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 1fclA19 ILE 6 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1fclA19 ILE 7 H -0.03 0.84 0.28 -0.55 8.25 8.79 1fclA19 ILE 7 HA -0.10 0.10 0.55 -0.75 4.18 3.98 1fclA19 ILE 7 HB 0.01 -0.16 -0.00 -0.04 1.89 1.70 1fclA19 ILE 7 HG12 0.05 0.00 -0.18 -0.04 1.49 1.32 1fclA19 ILE 7 HG13 0.01 0.03 -0.18 -0.04 1.21 1.03 1fclA19 ILE 7 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 1fclA19 ILE 7 HD13 0.19 0.02 -0.30 -0.04 0.88 0.75 1fclA19 ASN 8 H -0.06 0.55 0.18 -0.55 8.53 8.65 1fclA19 ASN 8 HA -0.01 0.22 0.87 -0.75 4.76 5.09 1fclA19 ASN 8 HB2 -0.03 -0.02 -0.24 -0.04 2.88 2.55 1fclA19 ASN 8 HB3 0.00 -0.08 0.21 -0.04 2.79 2.88 1fclA19 ASN 8 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1fclA19 ASN 8 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1fclA19 GLY 9 H 0.00 0.28 -0.25 -0.55 8.43 7.91 1fclA19 GLY 9 HA2 0.02 -0.05 0.65 -0.51 4.01 4.12 1fclA19 GLY 9 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 1fclA19 LYS 10 H 0.02 0.11 0.17 -0.55 8.42 8.16 1fclA19 LYS 10 HA 0.01 0.08 0.40 -0.75 4.32 4.05 1fclA19 LYS 10 HB2 0.01 -0.07 0.22 -0.04 1.87 1.98 1fclA19 LYS 10 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1fclA19 LYS 10 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 1fclA19 LYS 10 HG3 0.02 -0.06 0.18 -0.04 1.46 1.55 1fclA19 LYS 10 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1fclA19 LYS 10 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1fclA19 LYS 10 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1fclA19 LYS 10 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 1fclA19 THR 11 H 0.01 0.08 -0.04 -0.55 8.28 7.78 1fclA19 THR 11 HA 0.00 0.20 0.72 -0.75 4.39 4.56 1fclA19 THR 11 HB 0.00 0.03 0.17 -0.04 4.32 4.47 1fclA19 THR 11 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 1fclA19 LEU 12 H 0.01 0.23 -0.73 -0.55 8.37 7.33 1fclA19 LEU 12 HA 0.00 0.17 0.75 -0.75 4.35 4.52 1fclA19 LEU 12 HB2 0.00 -0.15 -0.11 -0.04 1.64 1.33 1fclA19 LEU 12 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 1fclA19 LEU 12 HG -0.00 -0.01 -0.70 -0.04 1.64 0.88 1fclA19 LEU 12 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.77 1fclA19 LEU 12 HD23 -0.01 0.03 0.08 -0.04 0.89 0.95 1fclA19 LYS 13 H 0.01 0.27 0.18 -0.55 8.42 8.33 1fclA19 LYS 13 HA 0.01 0.19 0.49 -0.75 4.32 4.25 1fclA19 LYS 13 HB2 0.01 -0.07 -0.39 -0.04 1.87 1.38 1fclA19 LYS 13 HB3 0.01 -0.08 0.05 -0.04 1.79 1.72 1fclA19 LYS 13 HG2 -0.00 0.10 0.43 -0.04 1.46 1.94 1fclA19 LYS 13 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1fclA19 LYS 13 HD2 -0.00 -0.20 0.20 -0.04 1.69 1.64 1fclA19 LYS 13 HD3 -0.01 -0.04 0.17 -0.04 1.68 1.76 1fclA19 LYS 13 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1fclA19 LYS 13 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 1fclA19 GLY 14 H 0.01 0.22 0.24 -0.55 8.43 8.35 1fclA19 GLY 14 HA2 0.01 -0.00 0.39 -0.51 4.01 3.91 1fclA19 GLY 14 HA3 0.04 0.24 0.85 -0.51 4.01 4.62 1fclA19 GLU 15 H 0.00 0.15 0.22 -0.55 8.60 8.43 1fclA19 GLU 15 HA -0.02 0.24 1.07 -0.75 4.29 4.82 1fclA19 GLU 15 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1fclA19 GLU 15 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 1fclA19 GLU 15 HG2 -0.01 0.08 0.19 -0.04 2.34 2.56 1fclA19 GLU 15 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1fclA19 THR 16 H -0.04 0.64 0.40 -0.55 8.28 8.74 1fclA19 THR 16 HA -0.10 0.12 0.73 -0.75 4.39 4.38 1fclA19 THR 16 HB -0.26 0.08 -0.32 -0.04 4.32 3.78 1fclA19 THR 16 HG23 -0.12 -0.00 -0.20 -0.04 1.22 0.86 1fclA19 THR 17 H -0.07 0.22 0.20 -0.55 8.28 8.08 1fclA19 THR 17 HA 0.06 0.26 0.93 -0.75 4.39 4.89 1fclA19 THR 17 HB 0.03 0.11 0.03 -0.04 4.32 4.44 1fclA19 THR 17 HG23 0.02 0.03 -0.23 -0.04 1.22 0.99 1fclA19 THR 18 H 0.12 0.54 0.24 -0.55 8.28 8.62 1fclA19 THR 18 HA 0.02 0.18 0.74 -0.75 4.39 4.58 1fclA19 THR 18 HB 0.09 -0.03 -0.25 -0.04 4.32 4.09 1fclA19 THR 18 HG23 0.16 -0.04 -0.23 -0.04 1.22 1.08 1fclA19 GLU 19 H 0.04 0.22 0.12 -0.55 8.60 8.44 1fclA19 GLU 19 HA -0.12 0.12 0.96 -0.75 4.29 4.50 1fclA19 GLU 19 HB2 -0.04 0.03 -0.08 -0.04 2.09 1.96 1fclA19 GLU 19 HB3 -0.00 0.00 0.16 -0.04 1.99 2.10 1fclA19 GLU 19 HG2 -0.08 0.02 0.02 -0.04 2.34 2.25 1fclA19 GLU 19 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.26 1fclA19 ALA 20 H 0.09 0.25 0.12 -0.55 8.40 8.32 1fclA19 ALA 20 HA 0.10 0.19 0.60 -0.75 4.34 4.48 1fclA19 ALA 20 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.50 1fclA19 VAL 21 H 0.11 0.15 0.15 -0.55 8.24 8.10 1fclA19 VAL 21 HA 0.11 0.12 0.42 -0.75 4.13 4.02 1fclA19 VAL 21 HB 0.06 0.05 0.08 -0.04 2.12 2.28 1fclA19 VAL 21 HG13 0.05 0.02 0.09 -0.04 0.97 1.09 1fclA19 VAL 21 HG23 0.05 -0.03 0.08 -0.04 0.95 1.01 1fclA19 ASP 22 H 0.15 0.05 -0.10 -0.55 8.40 7.95 1fclA19 ASP 22 HA 0.30 0.27 0.64 -0.75 4.63 5.09 1fclA19 ASP 22 HB2 0.07 0.22 -0.21 -0.04 2.71 2.75 1fclA19 ASP 22 HB3 -0.01 -0.13 -0.01 -0.04 2.70 2.52 1fclA19 ALA 23 H -0.55 0.29 0.15 -0.55 8.40 7.75 1fclA19 ALA 23 HA -1.40 0.06 0.39 -0.75 4.34 2.64 1fclA19 ALA 23 HB3 0.05 0.07 0.10 -0.04 1.41 1.58 1fclA19 ALA 24 H -0.17 0.06 -0.34 -0.55 8.40 7.40 1fclA19 ALA 24 HA -0.18 0.12 0.33 -0.75 4.34 3.85 1fclA19 ALA 24 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 1fclA19 THR 25 H -0.11 0.08 -0.24 -0.55 8.28 7.47 1fclA19 THR 25 HA -0.07 0.11 0.40 -0.75 4.39 4.08 1fclA19 THR 25 HB -0.00 -0.04 0.17 -0.04 4.32 4.40 1fclA19 THR 25 HG23 0.01 0.02 -0.08 -0.04 1.22 1.12 1fclA19 ALA 26 H -0.10 0.36 -0.12 -0.55 8.40 8.00 1fclA19 ALA 26 HA 0.02 0.05 0.31 -0.75 4.34 3.96 1fclA19 ALA 26 HB3 0.08 0.00 -0.04 -0.04 1.41 1.40 1fclA19 GLU 27 H -0.32 0.68 -0.04 -0.55 8.60 8.38 1fclA19 GLU 27 HA -0.22 -0.02 0.25 -0.75 4.29 3.54 1fclA19 GLU 27 HB2 -1.08 0.04 0.10 -0.04 2.09 1.11 1fclA19 GLU 27 HB3 -0.51 0.10 0.07 -0.04 1.99 1.60 1fclA19 GLU 27 HG2 -0.34 -0.04 -0.08 -0.04 2.34 1.83 1fclA19 GLU 27 HG3 -0.79 -0.01 0.00 -0.04 2.34 1.50 1fclA19 LYS 28 H -0.18 0.33 -0.69 -0.55 8.42 7.33 1fclA19 LYS 28 HA -0.19 0.02 0.42 -0.75 4.32 3.81 1fclA19 LYS 28 HB2 -0.08 0.21 0.19 -0.04 1.87 2.15 1fclA19 LYS 28 HB3 -0.09 -0.05 0.06 -0.04 1.79 1.67 1fclA19 LYS 28 HG2 -0.15 -0.07 0.04 -0.04 1.46 1.25 1fclA19 LYS 28 HG3 -0.18 0.12 0.11 -0.04 1.46 1.46 1fclA19 LYS 28 HD2 -0.11 -0.01 -0.13 -0.04 1.69 1.41 1fclA19 LYS 28 HD3 -0.08 0.01 0.16 -0.04 1.68 1.73 1fclA19 LYS 28 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 1fclA19 LYS 28 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 1fclA19 VAL 29 H -0.04 0.47 0.01 -0.55 8.24 8.13 1fclA19 VAL 29 HA 0.01 0.02 0.45 -0.75 4.13 3.86 1fclA19 VAL 29 HB 0.01 0.16 0.21 -0.04 2.12 2.46 1fclA19 VAL 29 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1fclA19 VAL 29 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1fclA19 LEU 30 H 0.02 0.54 -0.27 -0.55 8.37 8.11 1fclA19 LEU 30 HA 0.10 0.02 0.29 -0.75 4.35 4.02 1fclA19 LEU 30 HB2 0.12 0.08 0.03 -0.04 1.64 1.83 1fclA19 LEU 30 HB3 0.07 -0.01 -0.13 -0.04 1.64 1.54 1fclA19 LEU 30 HG -0.04 -0.04 -0.32 -0.04 1.64 1.20 1fclA19 LEU 30 HD13 -0.06 0.00 -0.29 -0.04 0.93 0.53 1fclA19 LEU 30 HD23 0.01 0.04 -0.32 -0.04 0.89 0.57 1fclA19 LYS 31 H 0.13 0.53 -0.39 -0.55 8.42 8.14 1fclA19 LYS 31 HA 0.51 -0.00 0.34 -0.75 4.32 4.41 1fclA19 LYS 31 HB2 -0.26 0.15 0.19 -0.04 1.87 1.91 1fclA19 LYS 31 HB3 -0.08 0.11 0.11 -0.04 1.79 1.89 1fclA19 LYS 31 HG2 -0.38 -0.04 0.01 -0.04 1.46 1.01 1fclA19 LYS 31 HG3 -0.41 -0.02 -0.01 -0.04 1.46 0.98 1fclA19 LYS 31 HD2 0.02 -0.08 -0.19 -0.04 1.69 1.40 1fclA19 LYS 31 HD3 -0.10 -0.01 -0.09 -0.04 1.68 1.44 1fclA19 LYS 31 HE2 -0.11 0.04 -0.06 -0.04 2.99 2.81 1fclA19 LYS 31 HE3 -0.03 -0.01 -0.30 -0.04 2.99 2.61 1fclA19 GLN 32 H 0.07 0.42 -0.23 -0.55 8.47 8.19 1fclA19 GLN 32 HA 0.03 0.00 0.34 -0.75 4.36 3.98 1fclA19 GLN 32 HB2 0.06 0.22 0.24 -0.04 2.15 2.63 1fclA19 GLN 32 HB3 0.06 -0.03 -0.00 -0.04 2.02 2.01 1fclA19 GLN 32 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1fclA19 GLN 32 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 1fclA19 GLN 32 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1fclA19 GLN 32 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1fclA19 TYR 33 H 0.22 0.40 -0.39 -0.55 8.29 7.97 1fclA19 TYR 33 HA 0.03 0.01 0.38 -0.75 4.56 4.23 1fclA19 TYR 33 HB2 0.03 -0.01 0.06 -0.04 3.06 3.10 1fclA19 TYR 33 HB3 0.05 0.25 0.13 -0.04 2.98 3.36 1fclA19 TYR 33 HD2 0.01 0.02 -0.13 -0.04 7.15 7.01 1fclA19 TYR 33 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.70 1fclA19 ILE 34 H 0.24 0.49 -0.26 -0.55 8.25 8.17 1fclA19 ILE 34 HA -0.00 -0.02 0.37 -0.75 4.18 3.77 1fclA19 ILE 34 HB 0.31 0.21 0.12 -0.04 1.89 2.50 1fclA19 ILE 34 HG12 0.31 0.17 0.02 -0.04 1.49 1.95 1fclA19 ILE 34 HG13 0.46 -0.06 -0.11 -0.04 1.21 1.46 1fclA19 ILE 34 HG23 0.22 -0.05 -0.17 -0.04 0.93 0.88 1fclA19 ILE 34 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1fclA19 ASN 35 H 0.05 0.48 -0.42 -0.55 8.53 8.10 1fclA19 ASN 35 HA 0.01 -0.04 0.31 -0.75 4.76 4.29 1fclA19 ASN 35 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 1fclA19 ASN 35 HB3 -0.00 0.22 0.11 -0.04 2.79 3.08 1fclA19 ASN 35 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1fclA19 ASN 35 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1fclA19 ASP 36 H -0.10 0.35 -0.44 -0.55 8.40 7.67 1fclA19 ASP 36 HA -0.06 0.04 0.42 -0.75 4.63 4.28 1fclA19 ASP 36 HB2 -0.14 0.04 0.14 -0.04 2.71 2.71 1fclA19 ASP 36 HB3 -0.24 0.03 0.04 -0.04 2.70 2.49 1fclA19 ASN 37 H -0.14 0.20 -0.18 -0.55 8.53 7.86 1fclA19 ASN 37 HA -0.06 0.08 0.49 -0.75 4.76 4.51 1fclA19 ASN 37 HB2 -0.07 0.01 0.08 -0.04 2.88 2.86 1fclA19 ASN 37 HB3 -0.04 -0.07 -0.03 -0.04 2.79 2.61 1fclA19 ASN 37 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.89 1fclA19 ASN 37 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.58 1fclA19 GLY 38 H -0.02 0.54 -0.18 -0.55 8.43 8.22 1fclA19 GLY 38 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 1fclA19 GLY 38 HA3 0.00 0.10 0.50 -0.51 4.01 4.10 1fclA19 ILE 39 H 0.04 0.27 -0.14 -0.55 8.25 7.88 1fclA19 ILE 39 HA 0.05 0.18 0.76 -0.75 4.18 4.42 1fclA19 ILE 39 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 1fclA19 ILE 39 HG12 0.01 0.07 -0.73 -0.04 1.49 0.79 1fclA19 ILE 39 HG13 0.01 -0.06 -0.19 -0.04 1.21 0.92 1fclA19 ILE 39 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.71 1fclA19 ILE 39 HD13 0.02 0.05 -0.10 -0.04 0.88 0.81 1fclA19 ASP 40 H 0.09 0.28 -0.18 -0.55 8.40 8.05 1fclA19 ASP 40 HA 0.39 0.11 0.75 -0.75 4.63 5.12 1fclA19 ASP 40 HB2 0.07 0.01 -0.08 -0.04 2.71 2.68 1fclA19 ASP 40 HB3 0.13 -0.00 -0.21 -0.04 2.70 2.58 1fclA19 GLY 41 H 0.40 0.04 -0.15 -0.55 8.43 8.17 1fclA19 GLY 41 HA2 0.10 0.11 0.63 -0.51 4.01 4.34 1fclA19 GLY 41 HA3 0.13 0.24 0.43 -0.51 4.01 4.30 1fclA19 GLU 42 H 0.22 0.31 0.20 -0.55 8.60 8.78 1fclA19 GLU 42 HA 0.21 0.20 0.92 -0.75 4.29 4.87 1fclA19 GLU 42 HB2 0.13 -0.02 0.14 -0.04 2.09 2.30 1fclA19 GLU 42 HB3 0.14 -0.02 -0.01 -0.04 1.99 2.06 1fclA19 GLU 42 HG2 0.08 -0.00 -0.04 -0.04 2.34 2.34 1fclA19 GLU 42 HG3 0.10 0.11 -0.03 -0.04 2.34 2.48 1fclA19 TRP 43 H 0.44 0.22 0.02 -0.55 7.97 8.10 1fclA19 TRP 43 HA 0.17 0.14 0.36 -0.75 4.62 4.55 1fclA19 TRP 43 HB2 0.19 -0.05 0.19 -0.04 3.23 3.52 1fclA19 TRP 43 HB3 0.42 -0.04 0.14 -0.04 3.23 3.71 1fclA19 TRP 43 HD1 0.07 -0.29 -0.61 -0.04 7.22 6.35 1fclA19 TRP 43 HE1 0.03 -0.06 -0.01 -0.04 10.20 10.12 1fclA19 TRP 43 HE3 -0.27 -0.07 0.02 -0.04 7.59 7.22 1fclA19 TRP 43 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.35 1fclA19 TRP 43 HZ3 -0.38 -0.06 -0.02 -0.04 7.13 6.63 1fclA19 TRP 43 HH2 -0.07 -0.04 -0.55 -0.04 7.19 6.49 1fclA19 THR 44 H 0.20 0.17 -0.09 -0.55 8.28 8.02 1fclA19 THR 44 HA 0.16 0.00 0.39 -0.75 4.39 4.19 1fclA19 THR 44 HB 0.03 0.08 -0.01 -0.04 4.32 4.38 1fclA19 THR 44 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1fclA19 TYR 45 H 0.11 0.07 0.22 -0.55 8.29 8.14 1fclA19 TYR 45 HA -0.73 0.22 0.74 -0.75 4.56 4.03 1fclA19 TYR 45 HB2 -0.50 0.07 0.08 -0.04 3.06 2.67 1fclA19 TYR 45 HB3 -0.25 -0.04 0.09 -0.04 2.98 2.73 1fclA19 TYR 45 HD2 -1.81 0.07 0.01 -0.04 7.15 5.38 1fclA19 TYR 45 HE2 -0.43 0.03 -0.06 -0.04 6.85 6.35 1fclA19 ASP 46 H -1.59 0.38 0.13 -0.55 8.40 6.77 1fclA19 ASP 46 HA -0.45 0.07 0.67 -0.75 4.63 4.18 1fclA19 ASP 46 HB2 -0.25 -0.10 -0.00 -0.04 2.71 2.32 1fclA19 ASP 46 HB3 -0.25 0.17 -0.31 -0.04 2.70 2.26 1fclA19 ASP 47 H -0.38 0.22 0.15 -0.55 8.40 7.85 1fclA19 ASP 47 HA -0.30 0.12 0.63 -0.75 4.63 4.32 1fclA19 ASP 47 HB2 -0.14 0.01 0.11 -0.04 2.71 2.65 1fclA19 ASP 47 HB3 -0.12 0.03 0.08 -0.04 2.70 2.66 1fclA19 ALA 48 H -0.19 0.04 -0.11 -0.55 8.40 7.59 1fclA19 ALA 48 HA -0.07 0.09 0.36 -0.75 4.34 3.97 1fclA19 ALA 48 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1fclA19 THR 49 H -0.16 -0.00 -0.60 -0.55 8.28 6.97 1fclA19 THR 49 HA -0.04 0.22 0.57 -0.75 4.39 4.39 1fclA19 THR 49 HB -0.05 0.08 -0.26 -0.04 4.32 4.05 1fclA19 THR 49 HG23 -0.09 -0.06 -0.15 -0.04 1.22 0.88 1fclA19 LYS 50 H -0.12 0.14 -0.04 -0.55 8.42 7.84 1fclA19 LYS 50 HA -0.09 -0.02 0.42 -0.75 4.32 3.88 1fclA19 LYS 50 HB2 0.38 -0.14 0.16 -0.04 1.87 2.23 1fclA19 LYS 50 HB3 0.13 -0.00 0.02 -0.04 1.79 1.89 1fclA19 LYS 50 HG2 0.04 -0.09 -0.72 -0.04 1.46 0.65 1fclA19 LYS 50 HG3 0.12 0.12 -0.13 -0.04 1.46 1.53 1fclA19 LYS 50 HD2 0.02 0.32 -0.36 -0.04 1.69 1.63 1fclA19 LYS 50 HD3 0.14 -0.31 -0.53 -0.04 1.68 0.94 1fclA19 LYS 50 HE2 0.11 -0.14 -0.04 -0.04 2.99 2.87 1fclA19 LYS 50 HE3 0.02 0.08 -0.02 -0.04 2.99 3.02 1fclA19 THR 51 H -0.19 -0.08 -0.52 -0.55 8.28 6.94 1fclA19 THR 51 HA 0.11 0.09 0.78 -0.75 4.39 4.62 1fclA19 THR 51 HB -0.11 -0.11 -0.04 -0.04 4.32 4.03 1fclA19 THR 51 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1fclA19 TRP 52 H 0.21 0.12 0.11 -0.55 7.97 7.86 1fclA19 TRP 52 HA 0.14 0.19 0.90 -0.75 4.62 5.09 1fclA19 TRP 52 HB2 -0.00 0.14 0.30 -0.04 3.23 3.63 1fclA19 TRP 52 HB3 -0.02 -0.07 0.19 -0.04 3.23 3.29 1fclA19 TRP 52 HD1 0.17 0.21 -0.06 -0.04 7.22 7.49 1fclA19 TRP 52 HE1 0.08 -0.14 -0.02 -0.04 10.20 10.07 1fclA19 TRP 52 HE3 0.38 0.03 -0.04 -0.04 7.59 7.91 1fclA19 TRP 52 HZ2 -0.54 -0.15 -0.13 -0.04 7.44 6.57 1fclA19 TRP 52 HZ3 0.15 0.08 -0.00 -0.04 7.13 7.31 1fclA19 TRP 52 HH2 -0.42 -0.03 -0.04 -0.04 7.19 6.66 1fclA19 THR 53 H 0.37 0.23 0.18 -0.55 8.28 8.51 1fclA19 THR 53 HA -0.09 0.14 0.74 -0.75 4.39 4.42 1fclA19 THR 53 HB 0.09 -0.26 0.10 -0.04 4.32 4.21 1fclA19 THR 53 HG23 -0.01 0.01 0.12 -0.04 1.22 1.30 1fclA19 VAL 54 H -0.16 0.17 0.11 -0.55 8.24 7.81 1fclA19 VAL 54 HA -0.22 0.02 0.27 -0.75 4.13 3.45 1fclA19 VAL 54 HB -2.29 0.17 0.01 -0.04 2.12 -0.03 1fclA19 VAL 54 HG13 -0.39 -0.07 -0.08 -0.04 0.97 0.39 1fclA19 VAL 54 HG23 0.18 -0.07 -0.00 -0.04 0.95 1.02 1fclA19 THR 55 H 0.09 0.32 0.22 -0.55 8.28 8.37 1fclA19 THR 55 HA 0.02 0.35 0.76 -0.75 4.39 4.77 1fclA19 THR 55 HB 0.07 -0.06 0.14 -0.04 4.32 4.43 1fclA19 THR 55 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 1fclA19 GLU 56 H 0.04 0.48 0.12 -0.55 8.60 8.69 1fclA19 GLU 56 HA 0.07 0.17 0.13 -0.75 4.29 3.91 1fclA19 GLU 56 HB2 0.04 -0.04 0.12 -0.04 2.09 2.16 1fclA19 GLU 56 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 1fclA19 GLU 56 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 1fclA19 GLU 56 HG3 0.03 0.03 0.11 -0.04 2.34 2.47