============================================================================= 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 10.018 0.252 -0.005 -99.200 -91.000 TYR 33 0.840 -3.117 -4.387 6.352 -99.200 -91.000 TRP 43 1.040 -3.387 -0.764 -4.531 -99.200 -91.000 TRP6 43 1.020 -1.799 -1.964 -3.209 -99.200 -91.000 TYR 45 0.840 6.566 4.724 -5.671 -99.200 -91.000 TRP 52 1.040 3.879 2.036 -2.740 -99.200 -91.000 TRP6 52 1.020 3.647 1.435 -5.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA4 THR 1 HA -0.08 -0.08 0.21 -0.75 4.39 3.69 1fclA4 THR 1 HB -0.11 -0.05 -0.02 -0.04 4.32 4.10 1fclA4 THR 1 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 1fclA4 THR 2 H -0.10 0.09 0.10 -0.55 8.28 7.82 1fclA4 THR 2 HA -0.32 0.13 0.89 -0.75 4.39 4.33 1fclA4 THR 2 HB -0.05 -0.02 0.10 -0.04 4.32 4.32 1fclA4 THR 2 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.09 1fclA4 PHE 3 H -0.33 0.29 0.31 -0.55 8.34 8.06 1fclA4 PHE 3 HA 0.19 0.24 0.58 -0.75 4.62 4.88 1fclA4 PHE 3 HB2 0.11 -0.13 0.10 -0.04 3.15 3.19 1fclA4 PHE 3 HB3 0.32 0.02 0.12 -0.04 3.06 3.48 1fclA4 PHE 3 HD2 0.16 0.06 -0.07 -0.04 7.28 7.39 1fclA4 PHE 3 HE2 0.10 -0.03 -0.20 -0.04 7.38 7.22 1fclA4 PHE 3 HZ 0.08 0.09 -0.24 -0.04 7.32 7.20 1fclA4 LYS 4 H 0.49 0.49 0.43 -0.55 8.42 9.27 1fclA4 LYS 4 HA 0.13 0.30 1.05 -0.75 4.32 5.05 1fclA4 LYS 4 HB2 0.11 0.14 -0.18 -0.04 1.87 1.91 1fclA4 LYS 4 HB3 0.12 -0.16 0.08 -0.04 1.79 1.79 1fclA4 LYS 4 HG2 0.05 -0.08 0.05 -0.04 1.46 1.44 1fclA4 LYS 4 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1fclA4 LYS 4 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1fclA4 LYS 4 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 1fclA4 LYS 4 HE2 0.02 -0.06 -0.08 -0.04 2.99 2.83 1fclA4 LYS 4 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1fclA4 LEU 5 H 0.06 0.62 0.40 -0.55 8.37 8.90 1fclA4 LEU 5 HA 0.15 -0.02 0.67 -0.75 4.35 4.40 1fclA4 LEU 5 HB2 0.02 -0.02 -0.39 -0.04 1.64 1.21 1fclA4 LEU 5 HB3 -0.10 0.01 -0.12 -0.04 1.64 1.39 1fclA4 LEU 5 HG -0.06 -0.13 -0.10 -0.04 1.64 1.31 1fclA4 LEU 5 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.48 1fclA4 LEU 5 HD23 -0.70 0.04 -0.34 -0.04 0.89 -0.15 1fclA4 ILE 6 H -0.03 0.28 -0.03 -0.55 8.25 7.92 1fclA4 ILE 6 HA -0.03 0.20 1.01 -0.75 4.18 4.60 1fclA4 ILE 6 HB -0.03 -0.00 0.18 -0.04 1.89 1.99 1fclA4 ILE 6 HG12 0.00 -0.09 -0.15 -0.04 1.49 1.22 1fclA4 ILE 6 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1fclA4 ILE 6 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1fclA4 ILE 6 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1fclA4 ILE 7 H -0.03 0.99 0.34 -0.55 8.25 9.00 1fclA4 ILE 7 HA -0.09 0.10 0.60 -0.75 4.18 4.03 1fclA4 ILE 7 HB 0.01 -0.14 -0.01 -0.04 1.89 1.71 1fclA4 ILE 7 HG12 0.05 -0.01 -0.19 -0.04 1.49 1.31 1fclA4 ILE 7 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 1fclA4 ILE 7 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 1fclA4 ILE 7 HD13 0.19 0.02 -0.26 -0.04 0.88 0.79 1fclA4 ASN 8 H -0.07 0.49 0.16 -0.55 8.53 8.57 1fclA4 ASN 8 HA -0.01 0.20 0.82 -0.75 4.76 5.01 1fclA4 ASN 8 HB2 -0.03 0.01 -0.25 -0.04 2.88 2.57 1fclA4 ASN 8 HB3 -0.00 -0.05 0.18 -0.04 2.79 2.88 1fclA4 ASN 8 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1fclA4 ASN 8 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 1fclA4 GLY 9 H -0.00 0.35 -0.21 -0.55 8.43 8.02 1fclA4 GLY 9 HA2 0.02 -0.06 0.59 -0.51 4.01 4.04 1fclA4 GLY 9 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1fclA4 LYS 10 H 0.01 0.11 0.18 -0.55 8.42 8.18 1fclA4 LYS 10 HA 0.01 0.07 0.35 -0.75 4.32 4.00 1fclA4 LYS 10 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1fclA4 LYS 10 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1fclA4 LYS 10 HG2 0.02 -0.08 0.13 -0.04 1.46 1.48 1fclA4 LYS 10 HG3 0.02 0.03 0.09 -0.04 1.46 1.56 1fclA4 LYS 10 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1fclA4 LYS 10 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 1fclA4 LYS 10 HE2 0.02 -0.07 0.02 -0.04 2.99 2.91 1fclA4 LYS 10 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1fclA4 THR 11 H 0.01 -0.16 -0.41 -0.55 8.28 7.17 1fclA4 THR 11 HA 0.00 0.21 0.80 -0.75 4.39 4.65 1fclA4 THR 11 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 1fclA4 THR 11 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1fclA4 LEU 12 H 0.00 -0.11 0.04 -0.55 8.37 7.75 1fclA4 LEU 12 HA 0.00 0.11 0.56 -0.75 4.35 4.27 1fclA4 LEU 12 HB2 -0.00 -0.09 0.08 -0.04 1.64 1.59 1fclA4 LEU 12 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 1fclA4 LEU 12 HG -0.00 -0.11 -0.02 -0.04 1.64 1.47 1fclA4 LEU 12 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 1fclA4 LEU 12 HD23 -0.01 0.02 0.01 -0.04 0.89 0.88 1fclA4 LYS 13 H 0.01 0.20 0.23 -0.55 8.42 8.31 1fclA4 LYS 13 HA 0.01 0.20 0.65 -0.75 4.32 4.42 1fclA4 LYS 13 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.73 1fclA4 LYS 13 HB3 0.00 -0.14 0.18 -0.04 1.79 1.79 1fclA4 LYS 13 HG2 -0.00 0.09 0.22 -0.04 1.46 1.72 1fclA4 LYS 13 HG3 0.00 0.06 -0.69 -0.04 1.46 0.79 1fclA4 LYS 13 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.54 1fclA4 LYS 13 HD3 -0.00 -0.09 0.02 -0.04 1.68 1.57 1fclA4 LYS 13 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 1fclA4 LYS 13 HE3 0.00 0.18 -0.10 -0.04 2.99 3.03 1fclA4 GLY 14 H 0.00 0.21 0.25 -0.55 8.43 8.35 1fclA4 GLY 14 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 1fclA4 GLY 14 HA3 0.03 0.25 0.93 -0.51 4.01 4.71 1fclA4 GLU 15 H -0.00 0.14 0.23 -0.55 8.60 8.41 1fclA4 GLU 15 HA -0.02 0.23 1.08 -0.75 4.29 4.82 1fclA4 GLU 15 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1fclA4 GLU 15 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1fclA4 GLU 15 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1fclA4 GLU 15 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1fclA4 THR 16 H -0.02 0.37 0.37 -0.55 8.28 8.45 1fclA4 THR 16 HA -0.08 0.09 0.64 -0.75 4.39 4.29 1fclA4 THR 16 HB -0.22 0.12 -0.29 -0.04 4.32 3.89 1fclA4 THR 16 HG23 -0.11 0.01 -0.15 -0.04 1.22 0.92 1fclA4 THR 17 H -0.06 0.22 0.20 -0.55 8.28 8.10 1fclA4 THR 17 HA 0.08 0.18 0.82 -0.75 4.39 4.71 1fclA4 THR 17 HB 0.03 0.17 0.10 -0.04 4.32 4.58 1fclA4 THR 17 HG23 0.03 0.00 -0.22 -0.04 1.22 0.98 1fclA4 THR 18 H 0.14 0.32 0.16 -0.55 8.28 8.35 1fclA4 THR 18 HA 0.03 0.20 0.75 -0.75 4.39 4.61 1fclA4 THR 18 HB 0.10 -0.06 -0.26 -0.04 4.32 4.06 1fclA4 THR 18 HG23 0.17 -0.03 -0.21 -0.04 1.22 1.10 1fclA4 GLU 19 H 0.05 0.21 0.14 -0.55 8.60 8.45 1fclA4 GLU 19 HA -0.07 0.21 0.98 -0.75 4.29 4.65 1fclA4 GLU 19 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.98 1fclA4 GLU 19 HB3 0.01 -0.02 0.15 -0.04 1.99 2.08 1fclA4 GLU 19 HG2 -0.00 -0.03 -0.20 -0.04 2.34 2.07 1fclA4 GLU 19 HG3 -0.06 0.11 0.03 -0.04 2.34 2.37 1fclA4 ALA 20 H 0.07 0.36 0.16 -0.55 8.40 8.45 1fclA4 ALA 20 HA 0.10 0.15 0.55 -0.75 4.34 4.38 1fclA4 ALA 20 HB3 0.22 -0.01 -0.08 -0.04 1.41 1.50 1fclA4 VAL 21 H 0.10 0.13 0.15 -0.55 8.24 8.08 1fclA4 VAL 21 HA 0.10 0.13 0.43 -0.75 4.13 4.03 1fclA4 VAL 21 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1fclA4 VAL 21 HG13 0.04 0.02 0.08 -0.04 0.97 1.08 1fclA4 VAL 21 HG23 0.05 -0.03 0.08 -0.04 0.95 1.01 1fclA4 ASP 22 H 0.14 0.04 -0.09 -0.55 8.40 7.94 1fclA4 ASP 22 HA 0.34 0.30 0.67 -0.75 4.63 5.19 1fclA4 ASP 22 HB2 -0.00 -0.13 -0.00 -0.04 2.71 2.53 1fclA4 ASP 22 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 1fclA4 ALA 23 H -0.37 0.29 0.13 -0.55 8.40 7.90 1fclA4 ALA 23 HA -1.74 0.06 0.37 -0.75 4.34 2.28 1fclA4 ALA 23 HB3 -0.10 0.06 0.08 -0.04 1.41 1.41 1fclA4 ALA 24 H -0.18 0.06 -0.36 -0.55 8.40 7.38 1fclA4 ALA 24 HA -0.18 0.10 0.32 -0.75 4.34 3.83 1fclA4 ALA 24 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 1fclA4 THR 25 H -0.11 0.09 -0.25 -0.55 8.28 7.45 1fclA4 THR 25 HA -0.07 0.11 0.40 -0.75 4.39 4.08 1fclA4 THR 25 HB -0.00 -0.03 0.18 -0.04 4.32 4.42 1fclA4 THR 25 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 1fclA4 ALA 26 H -0.13 0.37 -0.12 -0.55 8.40 7.98 1fclA4 ALA 26 HA 0.01 0.06 0.31 -0.75 4.34 3.96 1fclA4 ALA 26 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1fclA4 GLU 27 H -0.36 0.66 -0.07 -0.55 8.60 8.29 1fclA4 GLU 27 HA -0.28 -0.03 0.24 -0.75 4.29 3.47 1fclA4 GLU 27 HB2 -1.11 0.04 0.09 -0.04 2.09 1.07 1fclA4 GLU 27 HB3 -0.51 0.11 0.06 -0.04 1.99 1.60 1fclA4 GLU 27 HG2 -0.30 -0.03 -0.11 -0.04 2.34 1.86 1fclA4 GLU 27 HG3 -0.93 -0.03 -0.01 -0.04 2.34 1.33 1fclA4 LYS 28 H -0.18 0.34 -0.69 -0.55 8.42 7.33 1fclA4 LYS 28 HA -0.16 0.02 0.41 -0.75 4.32 3.83 1fclA4 LYS 28 HB2 -0.08 0.21 0.19 -0.04 1.87 2.15 1fclA4 LYS 28 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.67 1fclA4 LYS 28 HG2 -0.13 -0.07 0.04 -0.04 1.46 1.25 1fclA4 LYS 28 HG3 -0.17 0.11 0.10 -0.04 1.46 1.46 1fclA4 LYS 28 HD2 -0.10 -0.01 -0.12 -0.04 1.69 1.42 1fclA4 LYS 28 HD3 -0.08 0.02 0.17 -0.04 1.68 1.75 1fclA4 LYS 28 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 1fclA4 LYS 28 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1fclA4 VAL 29 H -0.05 0.46 0.01 -0.55 8.24 8.12 1fclA4 VAL 29 HA 0.02 0.02 0.44 -0.75 4.13 3.86 1fclA4 VAL 29 HB 0.00 0.16 0.21 -0.04 2.12 2.45 1fclA4 VAL 29 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1fclA4 VAL 29 HG23 0.00 -0.02 0.04 -0.04 0.95 0.94 1fclA4 LEU 30 H 0.01 0.55 -0.28 -0.55 8.37 8.10 1fclA4 LEU 30 HA 0.09 0.02 0.29 -0.75 4.35 4.00 1fclA4 LEU 30 HB2 0.06 0.08 0.03 -0.04 1.64 1.77 1fclA4 LEU 30 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.49 1fclA4 LEU 30 HG -0.07 -0.05 -0.31 -0.04 1.64 1.17 1fclA4 LEU 30 HD13 -0.07 0.00 -0.29 -0.04 0.93 0.53 1fclA4 LEU 30 HD23 0.00 0.04 -0.33 -0.04 0.89 0.56 1fclA4 LYS 31 H 0.15 0.53 -0.39 -0.55 8.42 8.15 1fclA4 LYS 31 HA 0.56 -0.01 0.34 -0.75 4.32 4.45 1fclA4 LYS 31 HB2 -0.17 0.14 0.19 -0.04 1.87 1.99 1fclA4 LYS 31 HB3 -0.05 0.11 0.11 -0.04 1.79 1.92 1fclA4 LYS 31 HG2 -0.34 -0.04 0.00 -0.04 1.46 1.04 1fclA4 LYS 31 HG3 -0.38 -0.01 -0.02 -0.04 1.46 1.00 1fclA4 LYS 31 HD2 0.04 -0.08 -0.19 -0.04 1.69 1.42 1fclA4 LYS 31 HD3 -0.09 -0.00 -0.09 -0.04 1.68 1.45 1fclA4 LYS 31 HE2 -0.10 0.03 -0.06 -0.04 2.99 2.82 1fclA4 LYS 31 HE3 -0.02 -0.01 -0.30 -0.04 2.99 2.62 1fclA4 GLN 32 H 0.07 0.43 -0.23 -0.55 8.47 8.20 1fclA4 GLN 32 HA 0.04 0.01 0.34 -0.75 4.36 3.99 1fclA4 GLN 32 HB2 0.06 0.22 0.24 -0.04 2.15 2.63 1fclA4 GLN 32 HB3 0.06 -0.03 -0.00 -0.04 2.02 2.00 1fclA4 GLN 32 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1fclA4 GLN 32 HG3 0.00 0.04 0.05 -0.04 2.39 2.45 1fclA4 GLN 32 HE21 -0.01 0.06 -0.11 -0.04 6.97 6.87 1fclA4 GLN 32 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1fclA4 TYR 33 H 0.22 0.40 -0.40 -0.55 8.29 7.96 1fclA4 TYR 33 HA 0.03 0.01 0.38 -0.75 4.56 4.23 1fclA4 TYR 33 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 1fclA4 TYR 33 HB3 0.04 0.25 0.13 -0.04 2.98 3.36 1fclA4 TYR 33 HD2 0.00 0.02 -0.12 -0.04 7.15 7.02 1fclA4 TYR 33 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.72 1fclA4 ILE 34 H 0.23 0.50 -0.25 -0.55 8.25 8.18 1fclA4 ILE 34 HA -0.01 -0.05 0.37 -0.75 4.18 3.74 1fclA4 ILE 34 HB 0.32 0.21 0.13 -0.04 1.89 2.51 1fclA4 ILE 34 HG12 0.28 0.17 0.02 -0.04 1.49 1.91 1fclA4 ILE 34 HG13 0.38 -0.07 -0.12 -0.04 1.21 1.37 1fclA4 ILE 34 HG23 0.25 -0.06 -0.23 -0.04 0.93 0.85 1fclA4 ILE 34 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 1fclA4 ASN 35 H 0.06 0.51 -0.39 -0.55 8.53 8.16 1fclA4 ASN 35 HA 0.02 -0.04 0.29 -0.75 4.76 4.28 1fclA4 ASN 35 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 1fclA4 ASN 35 HB3 0.00 0.22 0.10 -0.04 2.79 3.07 1fclA4 ASN 35 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1fclA4 ASN 35 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 1fclA4 ASP 36 H -0.10 0.33 -0.52 -0.55 8.40 7.57 1fclA4 ASP 36 HA -0.06 0.05 0.47 -0.75 4.63 4.34 1fclA4 ASP 36 HB2 -0.14 0.07 0.15 -0.04 2.71 2.75 1fclA4 ASP 36 HB3 -0.23 -0.02 0.10 -0.04 2.70 2.51 1fclA4 ASN 37 H -0.20 0.27 0.00 -0.55 8.53 8.05 1fclA4 ASN 37 HA -0.08 0.02 0.38 -0.75 4.76 4.33 1fclA4 ASN 37 HB2 -0.09 -0.01 0.11 -0.04 2.88 2.85 1fclA4 ASN 37 HB3 -0.06 -0.07 0.00 -0.04 2.79 2.63 1fclA4 ASN 37 HD21 -0.05 -0.06 -0.00 -0.04 7.03 6.87 1fclA4 ASN 37 HD22 -0.11 0.01 -0.01 -0.04 7.74 7.59 1fclA4 GLY 38 H -0.03 0.53 -0.31 -0.55 8.43 8.07 1fclA4 GLY 38 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 1fclA4 GLY 38 HA3 -0.00 0.13 0.62 -0.51 4.01 4.24 1fclA4 ILE 39 H 0.03 0.25 -0.10 -0.55 8.25 7.87 1fclA4 ILE 39 HA 0.05 0.15 0.76 -0.75 4.18 4.39 1fclA4 ILE 39 HB 0.03 0.01 0.08 -0.04 1.89 1.97 1fclA4 ILE 39 HG12 -0.00 0.04 -0.53 -0.04 1.49 0.97 1fclA4 ILE 39 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.07 1fclA4 ILE 39 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1fclA4 ILE 39 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 1fclA4 ASP 40 H 0.09 0.29 -0.27 -0.55 8.40 7.96 1fclA4 ASP 40 HA 0.38 0.10 0.73 -0.75 4.63 5.09 1fclA4 ASP 40 HB2 0.08 0.00 -0.04 -0.04 2.71 2.71 1fclA4 ASP 40 HB3 0.07 0.04 -0.04 -0.04 2.70 2.72 1fclA4 GLY 41 H 0.35 0.04 -0.24 -0.55 8.43 8.04 1fclA4 GLY 41 HA2 0.09 0.13 0.83 -0.51 4.01 4.55 1fclA4 GLY 41 HA3 0.12 0.41 0.44 -0.51 4.01 4.47 1fclA4 GLU 42 H 0.21 0.49 0.23 -0.55 8.60 8.99 1fclA4 GLU 42 HA 0.20 0.16 0.95 -0.75 4.29 4.84 1fclA4 GLU 42 HB2 0.12 0.02 0.09 -0.04 2.09 2.28 1fclA4 GLU 42 HB3 0.14 -0.01 0.02 -0.04 1.99 2.10 1fclA4 GLU 42 HG2 0.09 -0.01 0.03 -0.04 2.34 2.41 1fclA4 GLU 42 HG3 0.09 0.14 -0.02 -0.04 2.34 2.51 1fclA4 TRP 43 H 0.41 0.16 0.12 -0.55 7.97 8.12 1fclA4 TRP 43 HA 0.14 0.11 0.35 -0.75 4.62 4.46 1fclA4 TRP 43 HB2 0.17 -0.04 0.06 -0.04 3.23 3.38 1fclA4 TRP 43 HB3 0.33 -0.08 0.12 -0.04 3.23 3.56 1fclA4 TRP 43 HD1 0.06 -0.26 -0.55 -0.04 7.22 6.43 1fclA4 TRP 43 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 1fclA4 TRP 43 HE3 -0.15 -0.08 0.00 -0.04 7.59 7.32 1fclA4 TRP 43 HZ2 -0.01 0.02 -0.07 -0.04 7.44 7.34 1fclA4 TRP 43 HZ3 -0.40 -0.06 -0.03 -0.04 7.13 6.60 1fclA4 TRP 43 HH2 -0.09 -0.03 -0.44 -0.04 7.19 6.59 1fclA4 THR 44 H 0.38 0.12 0.16 -0.55 8.28 8.39 1fclA4 THR 44 HA 0.20 0.11 0.72 -0.75 4.39 4.66 1fclA4 THR 44 HB 0.04 0.06 -0.02 -0.04 4.32 4.37 1fclA4 THR 44 HG23 0.12 0.04 -0.34 -0.04 1.22 0.99 1fclA4 TYR 45 H 0.03 0.13 0.13 -0.55 8.29 8.03 1fclA4 TYR 45 HA -1.01 0.32 0.85 -0.75 4.56 3.97 1fclA4 TYR 45 HB2 -1.52 -0.02 0.04 -0.04 3.06 1.52 1fclA4 TYR 45 HB3 -0.45 -0.02 0.06 -0.04 2.98 2.54 1fclA4 TYR 45 HD2 -1.62 0.10 -0.02 -0.04 7.15 5.56 1fclA4 TYR 45 HE2 -0.21 0.03 -0.08 -0.04 6.85 6.54 1fclA4 ASP 46 H -1.52 0.44 0.23 -0.55 8.40 6.99 1fclA4 ASP 46 HA -0.41 0.17 0.86 -0.75 4.63 4.49 1fclA4 ASP 46 HB2 -0.36 -0.14 0.13 -0.04 2.71 2.29 1fclA4 ASP 46 HB3 -0.25 -0.05 0.05 -0.04 2.70 2.41 1fclA4 ASP 47 H -0.32 0.24 0.12 -0.55 8.40 7.90 1fclA4 ASP 47 HA -0.27 0.09 0.44 -0.75 4.63 4.13 1fclA4 ASP 47 HB2 -0.06 0.07 0.11 -0.04 2.71 2.79 1fclA4 ASP 47 HB3 -0.10 0.01 0.10 -0.04 2.70 2.67 1fclA4 ALA 48 H -0.21 -0.04 -0.48 -0.55 8.40 7.12 1fclA4 ALA 48 HA -0.07 0.09 0.36 -0.75 4.34 3.96 1fclA4 ALA 48 HB3 -0.10 0.01 0.06 -0.04 1.41 1.33 1fclA4 THR 49 H -0.12 0.02 -0.07 -0.55 8.28 7.56 1fclA4 THR 49 HA -0.01 0.27 0.77 -0.75 4.39 4.66 1fclA4 THR 49 HB -0.03 0.03 -0.12 -0.04 4.32 4.15 1fclA4 THR 49 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1fclA4 LYS 50 H -0.12 0.18 -0.21 -0.55 8.42 7.71 1fclA4 LYS 50 HA -0.03 0.03 0.38 -0.75 4.32 3.95 1fclA4 LYS 50 HB2 0.27 0.31 -0.02 -0.04 1.87 2.39 1fclA4 LYS 50 HB3 0.64 -0.14 0.17 -0.04 1.79 2.43 1fclA4 LYS 50 HG2 0.14 0.01 -0.10 -0.04 1.46 1.47 1fclA4 LYS 50 HG3 0.16 0.08 -0.26 -0.04 1.46 1.39 1fclA4 LYS 50 HD2 0.64 -0.09 -0.00 -0.04 1.69 2.20 1fclA4 LYS 50 HD3 0.37 -0.04 0.01 -0.04 1.68 1.98 1fclA4 LYS 50 HE2 0.17 0.08 -0.07 -0.04 2.99 3.12 1fclA4 LYS 50 HE3 0.29 -0.04 0.00 -0.04 2.99 3.20 1fclA4 THR 51 H -0.27 0.01 0.02 -0.55 8.28 7.50 1fclA4 THR 51 HA 0.14 0.17 0.80 -0.75 4.39 4.74 1fclA4 THR 51 HB -0.14 -0.10 0.04 -0.04 4.32 4.08 1fclA4 THR 51 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1fclA4 TRP 52 H 0.22 0.14 0.17 -0.55 7.97 7.95 1fclA4 TRP 52 HA 0.15 0.27 1.00 -0.75 4.62 5.28 1fclA4 TRP 52 HB2 0.00 0.14 0.32 -0.04 3.23 3.65 1fclA4 TRP 52 HB3 0.00 -0.09 0.22 -0.04 3.23 3.32 1fclA4 TRP 52 HD1 0.17 0.18 -0.04 -0.04 7.22 7.50 1fclA4 TRP 52 HE1 -0.06 -0.10 -0.03 -0.04 10.20 9.97 1fclA4 TRP 52 HE3 0.35 -0.04 -0.09 -0.04 7.59 7.77 1fclA4 TRP 52 HZ2 -0.58 -0.12 -0.16 -0.04 7.44 6.54 1fclA4 TRP 52 HZ3 0.17 0.01 -0.11 -0.04 7.13 7.15 1fclA4 TRP 52 HH2 -0.19 -0.00 -0.08 -0.04 7.19 6.87 1fclA4 THR 53 H 0.36 0.16 0.33 -0.55 8.28 8.58 1fclA4 THR 53 HA -0.08 0.13 0.75 -0.75 4.39 4.43 1fclA4 THR 53 HB 0.09 -0.16 0.08 -0.04 4.32 4.30 1fclA4 THR 53 HG23 -0.01 0.02 0.08 -0.04 1.22 1.28 1fclA4 VAL 54 H -0.16 0.19 0.10 -0.55 8.24 7.82 1fclA4 VAL 54 HA -0.27 0.07 0.30 -0.75 4.13 3.47 1fclA4 VAL 54 HB -2.14 0.12 -0.09 -0.04 2.12 -0.03 1fclA4 VAL 54 HG13 -0.36 -0.06 -0.01 -0.04 0.97 0.50 1fclA4 VAL 54 HG23 0.11 -0.06 -0.01 -0.04 0.95 0.94 1fclA4 THR 55 H 0.09 0.55 0.21 -0.55 8.28 8.58 1fclA4 THR 55 HA 0.02 0.28 0.75 -0.75 4.39 4.69 1fclA4 THR 55 HB 0.07 -0.01 0.18 -0.04 4.32 4.51 1fclA4 THR 55 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 1fclA4 GLU 56 H 0.04 0.49 0.10 -0.55 8.60 8.68 1fclA4 GLU 56 HA 0.08 0.07 -0.04 -0.75 4.29 3.64 1fclA4 GLU 56 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 1fclA4 GLU 56 HB3 0.03 0.02 0.13 -0.04 1.99 2.14 1fclA4 GLU 56 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1fclA4 GLU 56 HG3 0.03 -0.01 0.11 -0.04 2.34 2.43