============================================================================= 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 10.058 0.069 -0.145 -99.200 -91.000 TYR 33 0.840 -2.892 -3.984 6.861 -99.200 -91.000 TRP 43 1.040 -3.317 -1.619 -4.428 -99.200 -91.000 TRP6 43 1.020 -1.743 -2.635 -2.946 -99.200 -91.000 TYR 45 0.840 6.640 4.157 -6.132 -99.200 -91.000 TRP 52 1.040 3.901 1.417 -3.006 -99.200 -91.000 TRP6 52 1.020 3.638 0.586 -5.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA8 THR 1 HA -0.15 -0.04 0.15 -0.75 4.39 3.59 1fclA8 THR 1 HB -0.17 -0.00 0.09 -0.04 4.32 4.20 1fclA8 THR 1 HG23 -0.04 -0.00 0.04 -0.04 1.22 1.18 1fclA8 THR 2 H -0.16 0.19 0.08 -0.55 8.28 7.84 1fclA8 THR 2 HA -0.26 0.18 1.02 -0.75 4.39 4.58 1fclA8 THR 2 HB -0.06 -0.02 0.14 -0.04 4.32 4.34 1fclA8 THR 2 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1fclA8 PHE 3 H -0.24 0.41 0.30 -0.55 8.34 8.26 1fclA8 PHE 3 HA 0.19 0.28 0.66 -0.75 4.62 5.00 1fclA8 PHE 3 HB2 0.12 -0.11 0.10 -0.04 3.15 3.21 1fclA8 PHE 3 HB3 0.32 0.01 0.12 -0.04 3.06 3.48 1fclA8 PHE 3 HD2 0.17 0.08 -0.06 -0.04 7.28 7.42 1fclA8 PHE 3 HE2 0.10 -0.01 -0.23 -0.04 7.38 7.21 1fclA8 PHE 3 HZ 0.08 0.08 -0.25 -0.04 7.32 7.19 1fclA8 LYS 4 H 0.49 0.42 0.44 -0.55 8.42 9.21 1fclA8 LYS 4 HA 0.13 0.30 1.06 -0.75 4.32 5.06 1fclA8 LYS 4 HB2 0.10 0.14 -0.20 -0.04 1.87 1.88 1fclA8 LYS 4 HB3 0.12 -0.15 0.09 -0.04 1.79 1.80 1fclA8 LYS 4 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.36 1fclA8 LYS 4 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 1fclA8 LYS 4 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1fclA8 LYS 4 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1fclA8 LYS 4 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1fclA8 LYS 4 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1fclA8 LEU 5 H 0.05 0.71 0.40 -0.55 8.37 8.99 1fclA8 LEU 5 HA 0.15 -0.03 0.66 -0.75 4.35 4.38 1fclA8 LEU 5 HB2 0.01 -0.03 -0.40 -0.04 1.64 1.19 1fclA8 LEU 5 HB3 -0.11 0.01 -0.15 -0.04 1.64 1.35 1fclA8 LEU 5 HG -0.07 -0.13 -0.14 -0.04 1.64 1.27 1fclA8 LEU 5 HD13 -0.30 -0.00 -0.11 -0.04 0.93 0.48 1fclA8 LEU 5 HD23 -0.76 0.03 -0.36 -0.04 0.89 -0.23 1fclA8 ILE 6 H -0.04 0.31 -0.05 -0.55 8.25 7.92 1fclA8 ILE 6 HA -0.04 0.23 1.02 -0.75 4.18 4.64 1fclA8 ILE 6 HB -0.04 0.00 0.25 -0.04 1.89 2.06 1fclA8 ILE 6 HG12 -0.00 -0.12 -0.16 -0.04 1.49 1.17 1fclA8 ILE 6 HG13 -0.02 0.01 0.00 -0.04 1.21 1.17 1fclA8 ILE 6 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1fclA8 ILE 6 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 1fclA8 ILE 7 H -0.03 0.56 0.14 -0.55 8.25 8.37 1fclA8 ILE 7 HA -0.10 0.06 0.45 -0.75 4.18 3.83 1fclA8 ILE 7 HB 0.01 -0.14 -0.04 -0.04 1.89 1.68 1fclA8 ILE 7 HG12 0.04 0.01 -0.21 -0.04 1.49 1.29 1fclA8 ILE 7 HG13 0.00 0.00 -0.26 -0.04 1.21 0.91 1fclA8 ILE 7 HG23 0.01 0.05 -0.24 -0.04 0.93 0.71 1fclA8 ILE 7 HD13 0.20 0.03 -0.29 -0.04 0.88 0.78 1fclA8 ASN 8 H -0.08 0.36 0.12 -0.55 8.53 8.39 1fclA8 ASN 8 HA -0.01 0.19 0.77 -0.75 4.76 4.96 1fclA8 ASN 8 HB2 -0.03 -0.05 -0.24 -0.04 2.88 2.52 1fclA8 ASN 8 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.91 1fclA8 ASN 8 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1fclA8 ASN 8 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.67 1fclA8 GLY 9 H -0.00 0.37 -0.23 -0.55 8.43 8.02 1fclA8 GLY 9 HA2 0.02 -0.05 0.68 -0.51 4.01 4.15 1fclA8 GLY 9 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 1fclA8 LYS 10 H 0.01 0.10 0.19 -0.55 8.42 8.18 1fclA8 LYS 10 HA 0.01 0.08 0.34 -0.75 4.32 3.99 1fclA8 LYS 10 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1fclA8 LYS 10 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 1fclA8 LYS 10 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 1fclA8 LYS 10 HG3 0.02 -0.07 0.16 -0.04 1.46 1.53 1fclA8 LYS 10 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 1fclA8 LYS 10 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1fclA8 LYS 10 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1fclA8 LYS 10 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1fclA8 THR 11 H 0.01 -0.12 -0.31 -0.55 8.28 7.31 1fclA8 THR 11 HA 0.00 0.21 0.85 -0.75 4.39 4.70 1fclA8 THR 11 HB 0.00 -0.02 0.05 -0.04 4.32 4.30 1fclA8 THR 11 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1fclA8 LEU 12 H 0.00 -0.12 -0.00 -0.55 8.37 7.70 1fclA8 LEU 12 HA 0.00 0.13 0.69 -0.75 4.35 4.43 1fclA8 LEU 12 HB2 -0.00 -0.09 0.10 -0.04 1.64 1.61 1fclA8 LEU 12 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 1fclA8 LEU 12 HG -0.00 -0.10 -0.13 -0.04 1.64 1.37 1fclA8 LEU 12 HD13 -0.02 -0.05 0.08 -0.04 0.93 0.90 1fclA8 LEU 12 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1fclA8 LYS 13 H 0.01 0.22 0.21 -0.55 8.42 8.31 1fclA8 LYS 13 HA 0.01 0.17 0.66 -0.75 4.32 4.40 1fclA8 LYS 13 HB2 0.01 -0.03 -0.09 -0.04 1.87 1.72 1fclA8 LYS 13 HB3 0.00 -0.10 0.18 -0.04 1.79 1.83 1fclA8 LYS 13 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.46 1fclA8 LYS 13 HG3 0.00 -0.02 -0.89 -0.04 1.46 0.51 1fclA8 LYS 13 HD2 -0.00 -0.09 -0.01 -0.04 1.69 1.55 1fclA8 LYS 13 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 1fclA8 LYS 13 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 1fclA8 LYS 13 HE3 0.00 0.07 -0.26 -0.04 2.99 2.76 1fclA8 GLY 14 H 0.00 0.27 0.27 -0.55 8.43 8.43 1fclA8 GLY 14 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1fclA8 GLY 14 HA3 0.02 0.23 0.93 -0.51 4.01 4.68 1fclA8 GLU 15 H -0.00 0.19 0.23 -0.55 8.60 8.47 1fclA8 GLU 15 HA -0.02 0.22 1.06 -0.75 4.29 4.79 1fclA8 GLU 15 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 1fclA8 GLU 15 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1fclA8 GLU 15 HG2 -0.01 0.08 -0.28 -0.04 2.34 2.09 1fclA8 GLU 15 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1fclA8 THR 16 H -0.03 0.36 0.33 -0.55 8.28 8.40 1fclA8 THR 16 HA -0.08 0.11 0.67 -0.75 4.39 4.33 1fclA8 THR 16 HB -0.20 0.11 -0.29 -0.04 4.32 3.89 1fclA8 THR 16 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.93 1fclA8 THR 17 H -0.05 0.23 0.20 -0.55 8.28 8.10 1fclA8 THR 17 HA 0.08 0.13 0.82 -0.75 4.39 4.66 1fclA8 THR 17 HB 0.03 0.14 0.08 -0.04 4.32 4.53 1fclA8 THR 17 HG23 0.03 -0.04 -0.20 -0.04 1.22 0.98 1fclA8 THR 18 H 0.14 0.32 0.15 -0.55 8.28 8.34 1fclA8 THR 18 HA 0.03 0.20 0.77 -0.75 4.39 4.64 1fclA8 THR 18 HB 0.10 -0.06 -0.26 -0.04 4.32 4.06 1fclA8 THR 18 HG23 0.17 -0.03 -0.23 -0.04 1.22 1.09 1fclA8 GLU 19 H 0.05 0.20 0.12 -0.55 8.60 8.43 1fclA8 GLU 19 HA -0.07 0.25 1.03 -0.75 4.29 4.74 1fclA8 GLU 19 HB2 -0.02 0.01 -0.04 -0.04 2.09 2.00 1fclA8 GLU 19 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 1fclA8 GLU 19 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.23 1fclA8 GLU 19 HG3 -0.06 0.13 0.05 -0.04 2.34 2.42 1fclA8 ALA 20 H 0.11 0.32 0.12 -0.55 8.40 8.39 1fclA8 ALA 20 HA 0.10 0.18 0.64 -0.75 4.34 4.50 1fclA8 ALA 20 HB3 0.21 -0.01 -0.08 -0.04 1.41 1.49 1fclA8 VAL 21 H 0.10 0.13 0.14 -0.55 8.24 8.07 1fclA8 VAL 21 HA 0.09 0.13 0.42 -0.75 4.13 4.01 1fclA8 VAL 21 HB 0.06 0.05 0.07 -0.04 2.12 2.26 1fclA8 VAL 21 HG13 0.04 0.02 0.08 -0.04 0.97 1.08 1fclA8 VAL 21 HG23 0.05 -0.03 0.08 -0.04 0.95 1.00 1fclA8 ASP 22 H 0.15 0.04 -0.10 -0.55 8.40 7.94 1fclA8 ASP 22 HA 0.35 0.29 0.66 -0.75 4.63 5.17 1fclA8 ASP 22 HB2 0.00 -0.13 -0.01 -0.04 2.71 2.53 1fclA8 ASP 22 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 1fclA8 ALA 23 H -0.35 0.28 0.12 -0.55 8.40 7.91 1fclA8 ALA 23 HA -1.70 0.07 0.38 -0.75 4.34 2.33 1fclA8 ALA 23 HB3 -0.09 0.06 0.08 -0.04 1.41 1.41 1fclA8 ALA 24 H -0.17 0.07 -0.31 -0.55 8.40 7.45 1fclA8 ALA 24 HA -0.16 0.11 0.32 -0.75 4.34 3.85 1fclA8 ALA 24 HB3 -0.06 0.02 0.01 -0.04 1.41 1.33 1fclA8 THR 25 H -0.10 0.07 -0.28 -0.55 8.28 7.41 1fclA8 THR 25 HA -0.07 0.11 0.39 -0.75 4.39 4.07 1fclA8 THR 25 HB 0.00 -0.03 0.16 -0.04 4.32 4.41 1fclA8 THR 25 HG23 0.01 0.02 -0.08 -0.04 1.22 1.12 1fclA8 ALA 26 H -0.12 0.38 -0.13 -0.55 8.40 7.99 1fclA8 ALA 26 HA 0.01 0.06 0.31 -0.75 4.34 3.96 1fclA8 ALA 26 HB3 0.03 0.00 -0.05 -0.04 1.41 1.36 1fclA8 GLU 27 H -0.35 0.67 -0.06 -0.55 8.60 8.32 1fclA8 GLU 27 HA -0.26 -0.03 0.24 -0.75 4.29 3.49 1fclA8 GLU 27 HB2 -1.08 0.04 0.08 -0.04 2.09 1.09 1fclA8 GLU 27 HB3 -0.49 0.11 0.05 -0.04 1.99 1.62 1fclA8 GLU 27 HG2 -0.32 -0.03 -0.11 -0.04 2.34 1.84 1fclA8 GLU 27 HG3 -0.81 -0.03 -0.02 -0.04 2.34 1.45 1fclA8 LYS 28 H -0.17 0.34 -0.70 -0.55 8.42 7.34 1fclA8 LYS 28 HA -0.16 0.01 0.41 -0.75 4.32 3.83 1fclA8 LYS 28 HB2 -0.08 0.21 0.19 -0.04 1.87 2.15 1fclA8 LYS 28 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.67 1fclA8 LYS 28 HG2 -0.13 -0.07 0.03 -0.04 1.46 1.25 1fclA8 LYS 28 HG3 -0.17 0.11 0.10 -0.04 1.46 1.46 1fclA8 LYS 28 HD2 -0.10 -0.01 -0.14 -0.04 1.69 1.40 1fclA8 LYS 28 HD3 -0.07 0.02 0.16 -0.04 1.68 1.75 1fclA8 LYS 28 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.86 1fclA8 LYS 28 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1fclA8 VAL 29 H -0.04 0.47 0.02 -0.55 8.24 8.13 1fclA8 VAL 29 HA 0.02 0.02 0.44 -0.75 4.13 3.86 1fclA8 VAL 29 HB 0.01 0.16 0.21 -0.04 2.12 2.45 1fclA8 VAL 29 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1fclA8 VAL 29 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 1fclA8 LEU 30 H 0.02 0.54 -0.28 -0.55 8.37 8.10 1fclA8 LEU 30 HA 0.09 0.03 0.29 -0.75 4.35 4.01 1fclA8 LEU 30 HB2 0.08 0.08 0.02 -0.04 1.64 1.78 1fclA8 LEU 30 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.49 1fclA8 LEU 30 HG -0.06 -0.05 -0.32 -0.04 1.64 1.17 1fclA8 LEU 30 HD13 -0.07 0.00 -0.29 -0.04 0.93 0.53 1fclA8 LEU 30 HD23 0.01 0.04 -0.33 -0.04 0.89 0.56 1fclA8 LYS 31 H 0.15 0.54 -0.37 -0.55 8.42 8.19 1fclA8 LYS 31 HA 0.55 -0.00 0.33 -0.75 4.32 4.44 1fclA8 LYS 31 HB2 -0.19 0.15 0.19 -0.04 1.87 1.97 1fclA8 LYS 31 HB3 -0.06 0.10 0.11 -0.04 1.79 1.91 1fclA8 LYS 31 HG2 -0.37 -0.04 0.00 -0.04 1.46 1.02 1fclA8 LYS 31 HG3 -0.40 -0.02 -0.02 -0.04 1.46 0.99 1fclA8 LYS 31 HD2 0.03 -0.07 -0.19 -0.04 1.69 1.42 1fclA8 LYS 31 HD3 -0.10 -0.01 -0.09 -0.04 1.68 1.44 1fclA8 LYS 31 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.82 1fclA8 LYS 31 HE3 -0.02 -0.01 -0.30 -0.04 2.99 2.62 1fclA8 GLN 32 H 0.07 0.44 -0.23 -0.55 8.47 8.20 1fclA8 GLN 32 HA 0.04 -0.00 0.35 -0.75 4.36 3.99 1fclA8 GLN 32 HB2 0.06 0.22 0.24 -0.04 2.15 2.63 1fclA8 GLN 32 HB3 0.06 -0.03 0.01 -0.04 2.02 2.01 1fclA8 GLN 32 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1fclA8 GLN 32 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1fclA8 GLN 32 HE21 -0.01 0.03 -0.09 -0.04 6.97 6.86 1fclA8 GLN 32 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1fclA8 TYR 33 H 0.22 0.41 -0.39 -0.55 8.29 7.98 1fclA8 TYR 33 HA 0.03 0.01 0.38 -0.75 4.56 4.22 1fclA8 TYR 33 HB2 0.03 -0.01 0.07 -0.04 3.06 3.10 1fclA8 TYR 33 HB3 0.04 0.24 0.13 -0.04 2.98 3.35 1fclA8 TYR 33 HD2 0.01 0.01 -0.14 -0.04 7.15 7.00 1fclA8 TYR 33 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 1fclA8 ILE 34 H 0.24 0.50 -0.26 -0.55 8.25 8.18 1fclA8 ILE 34 HA 0.01 -0.02 0.35 -0.75 4.18 3.76 1fclA8 ILE 34 HB 0.32 0.22 0.12 -0.04 1.89 2.51 1fclA8 ILE 34 HG12 0.29 0.17 0.01 -0.04 1.49 1.92 1fclA8 ILE 34 HG13 0.41 -0.07 -0.12 -0.04 1.21 1.39 1fclA8 ILE 34 HG23 0.24 -0.06 -0.16 -0.04 0.93 0.91 1fclA8 ILE 34 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 1fclA8 ASN 35 H 0.05 0.43 -0.51 -0.55 8.53 7.96 1fclA8 ASN 35 HA 0.02 -0.03 0.33 -0.75 4.76 4.33 1fclA8 ASN 35 HB2 0.02 -0.00 0.14 -0.04 2.88 3.00 1fclA8 ASN 35 HB3 -0.01 0.15 0.17 -0.04 2.79 3.06 1fclA8 ASN 35 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.98 1fclA8 ASN 35 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1fclA8 ASP 36 H -0.08 0.35 -0.15 -0.55 8.40 7.97 1fclA8 ASP 36 HA -0.05 0.04 0.39 -0.75 4.63 4.25 1fclA8 ASP 36 HB2 -0.09 -0.03 0.06 -0.04 2.71 2.60 1fclA8 ASP 36 HB3 -0.08 -0.03 0.10 -0.04 2.70 2.65 1fclA8 ASN 37 H -0.12 0.19 -0.55 -0.55 8.53 7.50 1fclA8 ASN 37 HA -0.07 0.08 0.55 -0.75 4.76 4.55 1fclA8 ASN 37 HB2 -0.07 0.05 0.12 -0.04 2.88 2.94 1fclA8 ASN 37 HB3 -0.05 -0.09 -0.01 -0.04 2.79 2.61 1fclA8 ASN 37 HD21 -0.20 -0.07 -0.14 -0.04 7.03 6.58 1fclA8 ASN 37 HD22 -0.81 -0.03 -0.12 -0.04 7.74 6.74 1fclA8 GLY 38 H -0.02 0.53 -0.08 -0.55 8.43 8.31 1fclA8 GLY 38 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1fclA8 GLY 38 HA3 0.00 0.08 0.54 -0.51 4.01 4.13 1fclA8 ILE 39 H 0.04 0.29 -0.13 -0.55 8.25 7.91 1fclA8 ILE 39 HA 0.05 0.13 0.77 -0.75 4.18 4.38 1fclA8 ILE 39 HB 0.05 0.00 0.09 -0.04 1.89 1.99 1fclA8 ILE 39 HG12 0.01 0.05 -0.49 -0.04 1.49 1.02 1fclA8 ILE 39 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1fclA8 ILE 39 HG23 0.03 -0.05 -0.12 -0.04 0.93 0.75 1fclA8 ILE 39 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1fclA8 ASP 40 H 0.09 0.28 -0.27 -0.55 8.40 7.95 1fclA8 ASP 40 HA 0.34 0.13 0.74 -0.75 4.63 5.08 1fclA8 ASP 40 HB2 0.07 -0.01 -0.01 -0.04 2.71 2.72 1fclA8 ASP 40 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 1fclA8 GLY 41 H 0.33 0.12 -0.21 -0.55 8.43 8.12 1fclA8 GLY 41 HA2 0.09 0.14 0.86 -0.51 4.01 4.59 1fclA8 GLY 41 HA3 0.12 0.22 0.43 -0.51 4.01 4.27 1fclA8 GLU 42 H 0.21 0.48 0.20 -0.55 8.60 8.95 1fclA8 GLU 42 HA 0.20 0.15 0.91 -0.75 4.29 4.80 1fclA8 GLU 42 HB2 0.12 0.02 0.06 -0.04 2.09 2.25 1fclA8 GLU 42 HB3 0.14 0.00 -0.00 -0.04 1.99 2.09 1fclA8 GLU 42 HG2 0.09 -0.01 0.03 -0.04 2.34 2.41 1fclA8 GLU 42 HG3 0.09 0.16 -0.03 -0.04 2.34 2.52 1fclA8 TRP 43 H 0.42 0.16 0.12 -0.55 7.97 8.12 1fclA8 TRP 43 HA 0.14 0.11 0.36 -0.75 4.62 4.48 1fclA8 TRP 43 HB2 0.17 -0.04 0.07 -0.04 3.23 3.39 1fclA8 TRP 43 HB3 0.34 -0.07 0.11 -0.04 3.23 3.56 1fclA8 TRP 43 HD1 0.06 -0.26 -0.53 -0.04 7.22 6.46 1fclA8 TRP 43 HE1 0.02 0.01 -0.03 -0.04 10.20 10.17 1fclA8 TRP 43 HE3 -0.19 -0.08 0.00 -0.04 7.59 7.29 1fclA8 TRP 43 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.36 1fclA8 TRP 43 HZ3 -0.39 -0.06 -0.04 -0.04 7.13 6.60 1fclA8 TRP 43 HH2 -0.08 -0.04 -0.47 -0.04 7.19 6.56 1fclA8 THR 44 H 0.36 0.12 0.16 -0.55 8.28 8.38 1fclA8 THR 44 HA 0.20 0.11 0.73 -0.75 4.39 4.67 1fclA8 THR 44 HB 0.04 0.07 -0.01 -0.04 4.32 4.38 1fclA8 THR 44 HG23 0.12 0.04 -0.34 -0.04 1.22 1.00 1fclA8 TYR 45 H 0.01 0.12 0.13 -0.55 8.29 8.00 1fclA8 TYR 45 HA -1.04 0.30 0.81 -0.75 4.56 3.87 1fclA8 TYR 45 HB2 -1.60 -0.02 0.07 -0.04 3.06 1.47 1fclA8 TYR 45 HB3 -0.46 -0.01 0.07 -0.04 2.98 2.53 1fclA8 TYR 45 HD2 -1.53 0.08 -0.01 -0.04 7.15 5.65 1fclA8 TYR 45 HE2 -0.18 0.00 -0.06 -0.04 6.85 6.57 1fclA8 ASP 46 H -1.67 0.41 0.25 -0.55 8.40 6.84 1fclA8 ASP 46 HA -0.41 0.19 0.86 -0.75 4.63 4.51 1fclA8 ASP 46 HB2 -0.39 -0.16 0.11 -0.04 2.71 2.23 1fclA8 ASP 46 HB3 -0.26 -0.04 0.05 -0.04 2.70 2.42 1fclA8 ASP 47 H -0.28 0.24 0.13 -0.55 8.40 7.94 1fclA8 ASP 47 HA -0.21 0.10 0.48 -0.75 4.63 4.24 1fclA8 ASP 47 HB2 -0.08 0.01 0.10 -0.04 2.71 2.70 1fclA8 ASP 47 HB3 -0.10 0.02 0.07 -0.04 2.70 2.66 1fclA8 ALA 48 H -0.21 -0.05 -0.47 -0.55 8.40 7.12 1fclA8 ALA 48 HA -0.07 0.10 0.37 -0.75 4.34 3.99 1fclA8 ALA 48 HB3 -0.10 0.01 0.05 -0.04 1.41 1.34 1fclA8 THR 49 H -0.11 0.02 -0.09 -0.55 8.28 7.55 1fclA8 THR 49 HA -0.01 0.25 0.75 -0.75 4.39 4.63 1fclA8 THR 49 HB -0.03 0.02 -0.15 -0.04 4.32 4.13 1fclA8 THR 49 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1fclA8 LYS 50 H -0.11 0.16 -0.20 -0.55 8.42 7.72 1fclA8 LYS 50 HA 0.02 0.05 0.42 -0.75 4.32 4.06 1fclA8 LYS 50 HB2 0.26 0.33 0.03 -0.04 1.87 2.45 1fclA8 LYS 50 HB3 0.67 -0.13 0.18 -0.04 1.79 2.46 1fclA8 LYS 50 HG2 0.33 -0.02 0.01 -0.04 1.46 1.73 1fclA8 LYS 50 HG3 0.13 -0.01 -0.30 -0.04 1.46 1.24 1fclA8 LYS 50 HD2 0.44 -0.07 -0.07 -0.04 1.69 1.95 1fclA8 LYS 50 HD3 0.25 -0.02 -0.03 -0.04 1.68 1.84 1fclA8 LYS 50 HE2 0.05 0.10 -0.15 -0.04 2.99 2.95 1fclA8 LYS 50 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1fclA8 THR 51 H -0.36 0.06 0.13 -0.55 8.28 7.57 1fclA8 THR 51 HA 0.14 0.19 0.88 -0.75 4.39 4.84 1fclA8 THR 51 HB -0.16 -0.06 0.02 -0.04 4.32 4.08 1fclA8 THR 51 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1fclA8 TRP 52 H 0.18 0.11 0.14 -0.55 7.97 7.85 1fclA8 TRP 52 HA 0.12 0.24 0.95 -0.75 4.62 5.18 1fclA8 TRP 52 HB2 -0.00 0.15 0.29 -0.04 3.23 3.63 1fclA8 TRP 52 HB3 -0.01 -0.09 0.21 -0.04 3.23 3.31 1fclA8 TRP 52 HD1 0.17 0.15 -0.10 -0.04 7.22 7.40 1fclA8 TRP 52 HE1 -0.03 -0.12 -0.04 -0.04 10.20 9.97 1fclA8 TRP 52 HE3 0.35 -0.04 -0.09 -0.04 7.59 7.76 1fclA8 TRP 52 HZ2 -0.39 -0.12 -0.14 -0.04 7.44 6.75 1fclA8 TRP 52 HZ3 0.19 0.01 -0.12 -0.04 7.13 7.18 1fclA8 TRP 52 HH2 -0.11 -0.00 -0.07 -0.04 7.19 6.97 1fclA8 THR 53 H 0.36 0.16 0.32 -0.55 8.28 8.57 1fclA8 THR 53 HA -0.09 0.15 0.76 -0.75 4.39 4.46 1fclA8 THR 53 HB 0.08 -0.15 0.10 -0.04 4.32 4.31 1fclA8 THR 53 HG23 -0.02 0.03 0.13 -0.04 1.22 1.32 1fclA8 VAL 54 H -0.17 0.21 0.13 -0.55 8.24 7.86 1fclA8 VAL 54 HA -0.29 0.07 0.28 -0.75 4.13 3.44 1fclA8 VAL 54 HB -2.26 0.12 -0.08 -0.04 2.12 -0.13 1fclA8 VAL 54 HG13 -0.38 -0.06 -0.12 -0.04 0.97 0.36 1fclA8 VAL 54 HG23 0.11 -0.07 -0.00 -0.04 0.95 0.95 1fclA8 THR 55 H 0.06 0.47 0.23 -0.55 8.28 8.50 1fclA8 THR 55 HA 0.01 0.22 0.65 -0.75 4.39 4.52 1fclA8 THR 55 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 1fclA8 THR 55 HG23 0.03 0.06 0.05 -0.04 1.22 1.31 1fclA8 GLU 56 H 0.03 0.47 0.16 -0.55 8.60 8.72 1fclA8 GLU 56 HA 0.07 0.04 -0.03 -0.75 4.29 3.63 1fclA8 GLU 56 HB2 0.03 -0.03 0.28 -0.04 2.09 2.33 1fclA8 GLU 56 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 1fclA8 GLU 56 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 1fclA8 GLU 56 HG3 0.03 -0.11 0.14 -0.04 2.34 2.36