============================================================================= 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 10.083 0.638 -0.272 -99.200 -91.000 TYR 33 0.840 -2.672 -4.821 6.091 -99.200 -91.000 TRP 43 1.040 -3.342 -0.470 -4.548 -99.200 -91.000 TRP6 43 1.020 -1.718 -1.708 -3.309 -99.200 -91.000 TYR 45 0.840 6.461 5.819 -5.372 -99.200 -91.000 TRP 52 1.040 3.842 2.429 -2.681 -99.200 -91.000 TRP6 52 1.020 3.574 2.008 -5.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA5 THR 1 HA -0.12 -0.05 0.18 -0.75 4.39 3.65 1fclA5 THR 1 HB -0.35 -0.04 -0.08 -0.04 4.32 3.81 1fclA5 THR 1 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.06 1fclA5 THR 2 H -0.17 0.12 0.08 -0.55 8.28 7.76 1fclA5 THR 2 HA -0.26 0.24 1.01 -0.75 4.39 4.63 1fclA5 THR 2 HB -0.06 -0.02 0.15 -0.04 4.32 4.35 1fclA5 THR 2 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1fclA5 PHE 3 H -0.24 0.54 0.34 -0.55 8.34 8.43 1fclA5 PHE 3 HA 0.18 0.28 0.67 -0.75 4.62 5.00 1fclA5 PHE 3 HB2 0.12 -0.13 0.09 -0.04 3.15 3.19 1fclA5 PHE 3 HB3 0.34 0.03 0.15 -0.04 3.06 3.54 1fclA5 PHE 3 HD2 0.17 0.07 -0.06 -0.04 7.28 7.42 1fclA5 PHE 3 HE2 0.10 -0.02 -0.23 -0.04 7.38 7.19 1fclA5 PHE 3 HZ 0.08 0.09 -0.26 -0.04 7.32 7.18 1fclA5 LYS 4 H 0.50 0.48 0.41 -0.55 8.42 9.26 1fclA5 LYS 4 HA 0.13 0.28 1.06 -0.75 4.32 5.03 1fclA5 LYS 4 HB2 0.10 0.12 -0.22 -0.04 1.87 1.83 1fclA5 LYS 4 HB3 0.12 -0.14 0.06 -0.04 1.79 1.78 1fclA5 LYS 4 HG2 0.05 -0.05 -0.08 -0.04 1.46 1.35 1fclA5 LYS 4 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 1fclA5 LYS 4 HD2 0.02 0.02 -0.05 -0.04 1.69 1.63 1fclA5 LYS 4 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 1fclA5 LYS 4 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 1fclA5 LYS 4 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 1fclA5 LEU 5 H 0.05 0.83 0.42 -0.55 8.37 9.13 1fclA5 LEU 5 HA 0.15 0.00 0.68 -0.75 4.35 4.43 1fclA5 LEU 5 HB2 0.01 -0.04 -0.38 -0.04 1.64 1.19 1fclA5 LEU 5 HB3 -0.12 0.02 -0.17 -0.04 1.64 1.33 1fclA5 LEU 5 HG -0.08 -0.13 -0.12 -0.04 1.64 1.27 1fclA5 LEU 5 HD13 -0.29 -0.00 -0.11 -0.04 0.93 0.48 1fclA5 LEU 5 HD23 -0.77 0.04 -0.35 -0.04 0.89 -0.23 1fclA5 ILE 6 H -0.05 0.24 -0.07 -0.55 8.25 7.82 1fclA5 ILE 6 HA -0.04 0.23 1.06 -0.75 4.18 4.68 1fclA5 ILE 6 HB -0.04 -0.01 0.21 -0.04 1.89 2.02 1fclA5 ILE 6 HG12 -0.00 -0.12 -0.22 -0.04 1.49 1.10 1fclA5 ILE 6 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.16 1fclA5 ILE 6 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.75 1fclA5 ILE 6 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1fclA5 ILE 7 H -0.03 0.73 0.23 -0.55 8.25 8.62 1fclA5 ILE 7 HA -0.10 0.08 0.51 -0.75 4.18 3.91 1fclA5 ILE 7 HB 0.01 -0.15 -0.03 -0.04 1.89 1.68 1fclA5 ILE 7 HG12 0.06 0.01 -0.21 -0.04 1.49 1.31 1fclA5 ILE 7 HG13 0.01 0.01 -0.26 -0.04 1.21 0.93 1fclA5 ILE 7 HG23 0.01 0.03 -0.25 -0.04 0.93 0.68 1fclA5 ILE 7 HD13 0.19 0.03 -0.29 -0.04 0.88 0.78 1fclA5 ASN 8 H -0.07 0.47 0.21 -0.55 8.53 8.60 1fclA5 ASN 8 HA -0.01 0.19 0.83 -0.75 4.76 5.01 1fclA5 ASN 8 HB2 -0.03 0.05 -0.27 -0.04 2.88 2.58 1fclA5 ASN 8 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 1fclA5 ASN 8 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1fclA5 ASN 8 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1fclA5 GLY 9 H -0.00 0.31 -0.20 -0.55 8.43 7.99 1fclA5 GLY 9 HA2 0.02 -0.06 0.68 -0.51 4.01 4.13 1fclA5 GLY 9 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 1fclA5 LYS 10 H 0.01 0.11 0.22 -0.55 8.42 8.21 1fclA5 LYS 10 HA 0.01 0.08 0.35 -0.75 4.32 4.01 1fclA5 LYS 10 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1fclA5 LYS 10 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 1fclA5 LYS 10 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 1fclA5 LYS 10 HG3 0.02 -0.05 0.17 -0.04 1.46 1.56 1fclA5 LYS 10 HD2 0.02 -0.01 0.07 -0.04 1.69 1.72 1fclA5 LYS 10 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1fclA5 LYS 10 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1fclA5 LYS 10 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1fclA5 THR 11 H 0.01 -0.10 -0.27 -0.55 8.28 7.36 1fclA5 THR 11 HA 0.00 0.20 0.84 -0.75 4.39 4.68 1fclA5 THR 11 HB 0.00 0.01 -0.00 -0.04 4.32 4.29 1fclA5 THR 11 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 1fclA5 LEU 12 H 0.00 -0.16 -0.07 -0.55 8.37 7.59 1fclA5 LEU 12 HA 0.00 0.19 0.86 -0.75 4.35 4.65 1fclA5 LEU 12 HB2 -0.00 -0.09 0.05 -0.04 1.64 1.56 1fclA5 LEU 12 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 1fclA5 LEU 12 HG -0.00 -0.12 -0.36 -0.04 1.64 1.11 1fclA5 LEU 12 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1fclA5 LEU 12 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1fclA5 LYS 13 H 0.01 0.24 0.20 -0.55 8.42 8.32 1fclA5 LYS 13 HA 0.00 0.16 0.58 -0.75 4.32 4.32 1fclA5 LYS 13 HB2 0.00 -0.04 -0.18 -0.04 1.87 1.61 1fclA5 LYS 13 HB3 0.00 -0.11 0.14 -0.04 1.79 1.78 1fclA5 LYS 13 HG2 -0.00 0.05 0.29 -0.04 1.46 1.75 1fclA5 LYS 13 HG3 0.00 0.11 -0.39 -0.04 1.46 1.14 1fclA5 LYS 13 HD2 -0.00 -0.08 -0.03 -0.04 1.69 1.54 1fclA5 LYS 13 HD3 -0.01 -0.01 0.10 -0.04 1.68 1.72 1fclA5 LYS 13 HE2 -0.00 0.09 -0.12 -0.04 2.99 2.92 1fclA5 LYS 13 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1fclA5 GLY 14 H 0.00 0.26 0.28 -0.55 8.43 8.43 1fclA5 GLY 14 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1fclA5 GLY 14 HA3 0.03 0.24 0.90 -0.51 4.01 4.66 1fclA5 GLU 15 H -0.00 0.17 0.23 -0.55 8.60 8.45 1fclA5 GLU 15 HA -0.02 0.22 1.07 -0.75 4.29 4.81 1fclA5 GLU 15 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 1fclA5 GLU 15 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1fclA5 GLU 15 HG2 -0.01 0.05 -0.28 -0.04 2.34 2.06 1fclA5 GLU 15 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1fclA5 THR 16 H -0.03 0.36 0.34 -0.55 8.28 8.40 1fclA5 THR 16 HA -0.09 0.09 0.61 -0.75 4.39 4.24 1fclA5 THR 16 HB -0.23 0.14 -0.30 -0.04 4.32 3.89 1fclA5 THR 16 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.89 1fclA5 THR 17 H -0.06 0.23 0.20 -0.55 8.28 8.10 1fclA5 THR 17 HA 0.07 0.13 0.83 -0.75 4.39 4.67 1fclA5 THR 17 HB 0.02 0.13 0.08 -0.04 4.32 4.52 1fclA5 THR 17 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.99 1fclA5 THR 18 H 0.13 0.34 0.16 -0.55 8.28 8.37 1fclA5 THR 18 HA 0.03 0.20 0.77 -0.75 4.39 4.63 1fclA5 THR 18 HB 0.10 -0.06 -0.25 -0.04 4.32 4.07 1fclA5 THR 18 HG23 0.18 -0.03 -0.22 -0.04 1.22 1.10 1fclA5 GLU 19 H 0.04 0.19 0.13 -0.55 8.60 8.41 1fclA5 GLU 19 HA -0.12 0.34 1.07 -0.75 4.29 4.83 1fclA5 GLU 19 HB2 -0.04 -0.01 -0.06 -0.04 2.09 1.94 1fclA5 GLU 19 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.07 1fclA5 GLU 19 HG2 -0.04 0.06 -0.12 -0.04 2.34 2.20 1fclA5 GLU 19 HG3 -0.07 0.10 -0.02 -0.04 2.34 2.31 1fclA5 ALA 20 H 0.05 0.37 0.14 -0.55 8.40 8.41 1fclA5 ALA 20 HA 0.10 0.17 0.65 -0.75 4.34 4.51 1fclA5 ALA 20 HB3 0.22 -0.02 -0.07 -0.04 1.41 1.50 1fclA5 VAL 21 H 0.10 0.12 0.15 -0.55 8.24 8.06 1fclA5 VAL 21 HA 0.09 0.14 0.42 -0.75 4.13 4.03 1fclA5 VAL 21 HB 0.06 0.04 0.07 -0.04 2.12 2.26 1fclA5 VAL 21 HG13 0.04 0.01 0.09 -0.04 0.97 1.07 1fclA5 VAL 21 HG23 0.05 -0.03 0.08 -0.04 0.95 1.01 1fclA5 ASP 22 H 0.16 0.04 -0.09 -0.55 8.40 7.95 1fclA5 ASP 22 HA 0.33 0.29 0.67 -0.75 4.63 5.16 1fclA5 ASP 22 HB2 0.00 -0.13 -0.00 -0.04 2.71 2.53 1fclA5 ASP 22 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 1fclA5 ALA 23 H -0.39 0.28 0.13 -0.55 8.40 7.88 1fclA5 ALA 23 HA -1.74 0.07 0.38 -0.75 4.34 2.29 1fclA5 ALA 23 HB3 -0.10 0.06 0.09 -0.04 1.41 1.43 1fclA5 ALA 24 H -0.17 0.07 -0.32 -0.55 8.40 7.43 1fclA5 ALA 24 HA -0.16 0.10 0.33 -0.75 4.34 3.86 1fclA5 ALA 24 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 1fclA5 THR 25 H -0.10 0.08 -0.27 -0.55 8.28 7.44 1fclA5 THR 25 HA -0.06 0.11 0.40 -0.75 4.39 4.08 1fclA5 THR 25 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1fclA5 THR 25 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 1fclA5 ALA 26 H -0.10 0.39 -0.12 -0.55 8.40 8.03 1fclA5 ALA 26 HA 0.02 0.05 0.31 -0.75 4.34 3.97 1fclA5 ALA 26 HB3 0.08 0.01 -0.04 -0.04 1.41 1.41 1fclA5 GLU 27 H -0.34 0.67 -0.06 -0.55 8.60 8.32 1fclA5 GLU 27 HA -0.25 -0.03 0.24 -0.75 4.29 3.49 1fclA5 GLU 27 HB2 -1.11 0.05 0.09 -0.04 2.09 1.08 1fclA5 GLU 27 HB3 -0.50 0.11 0.06 -0.04 1.99 1.62 1fclA5 GLU 27 HG2 -0.31 -0.03 -0.11 -0.04 2.34 1.84 1fclA5 GLU 27 HG3 -0.82 -0.03 -0.01 -0.04 2.34 1.43 1fclA5 LYS 28 H -0.17 0.34 -0.70 -0.55 8.42 7.34 1fclA5 LYS 28 HA -0.16 0.01 0.41 -0.75 4.32 3.82 1fclA5 LYS 28 HB2 -0.07 0.21 0.19 -0.04 1.87 2.15 1fclA5 LYS 28 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.67 1fclA5 LYS 28 HG2 -0.13 -0.07 0.03 -0.04 1.46 1.25 1fclA5 LYS 28 HG3 -0.17 0.11 0.10 -0.04 1.46 1.46 1fclA5 LYS 28 HD2 -0.09 -0.01 -0.13 -0.04 1.69 1.42 1fclA5 LYS 28 HD3 -0.07 0.02 0.16 -0.04 1.68 1.75 1fclA5 LYS 28 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 1fclA5 LYS 28 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.84 1fclA5 VAL 29 H -0.04 0.47 0.01 -0.55 8.24 8.14 1fclA5 VAL 29 HA 0.02 0.02 0.45 -0.75 4.13 3.86 1fclA5 VAL 29 HB 0.01 0.16 0.21 -0.04 2.12 2.46 1fclA5 VAL 29 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.82 1fclA5 VAL 29 HG23 0.01 0.01 0.04 -0.04 0.95 0.98 1fclA5 LEU 30 H 0.02 0.55 -0.28 -0.55 8.37 8.12 1fclA5 LEU 30 HA 0.10 0.03 0.28 -0.75 4.35 4.00 1fclA5 LEU 30 HB2 0.09 0.08 0.02 -0.04 1.64 1.78 1fclA5 LEU 30 HB3 0.04 -0.02 -0.14 -0.04 1.64 1.49 1fclA5 LEU 30 HG -0.05 -0.05 -0.32 -0.04 1.64 1.18 1fclA5 LEU 30 HD13 -0.07 0.00 -0.30 -0.04 0.93 0.52 1fclA5 LEU 30 HD23 0.01 0.04 -0.33 -0.04 0.89 0.57 1fclA5 LYS 31 H 0.15 0.51 -0.42 -0.55 8.42 8.11 1fclA5 LYS 31 HA 0.56 -0.01 0.33 -0.75 4.32 4.45 1fclA5 LYS 31 HB2 -0.18 0.14 0.18 -0.04 1.87 1.97 1fclA5 LYS 31 HB3 -0.05 0.11 0.11 -0.04 1.79 1.92 1fclA5 LYS 31 HG2 -0.32 -0.04 -0.00 -0.04 1.46 1.05 1fclA5 LYS 31 HG3 -0.38 -0.01 -0.02 -0.04 1.46 1.01 1fclA5 LYS 31 HD2 0.04 -0.07 -0.20 -0.04 1.69 1.42 1fclA5 LYS 31 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.45 1fclA5 LYS 31 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.83 1fclA5 LYS 31 HE3 -0.02 -0.01 -0.30 -0.04 2.99 2.62 1fclA5 GLN 32 H 0.08 0.42 -0.22 -0.55 8.47 8.20 1fclA5 GLN 32 HA 0.04 -0.00 0.34 -0.75 4.36 3.99 1fclA5 GLN 32 HB2 0.06 0.22 0.24 -0.04 2.15 2.64 1fclA5 GLN 32 HB3 0.06 -0.03 0.00 -0.04 2.02 2.01 1fclA5 GLN 32 HG2 0.01 -0.00 0.05 -0.04 2.40 2.42 1fclA5 GLN 32 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1fclA5 GLN 32 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1fclA5 GLN 32 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1fclA5 TYR 33 H 0.22 0.40 -0.41 -0.55 8.29 7.96 1fclA5 TYR 33 HA 0.03 0.01 0.38 -0.75 4.56 4.22 1fclA5 TYR 33 HB2 0.03 -0.01 0.06 -0.04 3.06 3.09 1fclA5 TYR 33 HB3 0.04 0.24 0.12 -0.04 2.98 3.34 1fclA5 TYR 33 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 1fclA5 TYR 33 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.69 1fclA5 ILE 34 H 0.24 0.50 -0.25 -0.55 8.25 8.19 1fclA5 ILE 34 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 1fclA5 ILE 34 HB 0.32 0.22 0.10 -0.04 1.89 2.49 1fclA5 ILE 34 HG12 0.28 0.17 0.01 -0.04 1.49 1.91 1fclA5 ILE 34 HG13 0.40 -0.07 -0.12 -0.04 1.21 1.37 1fclA5 ILE 34 HG23 0.24 -0.05 -0.21 -0.04 0.93 0.86 1fclA5 ILE 34 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1fclA5 ASN 35 H 0.05 0.42 -0.56 -0.55 8.53 7.89 1fclA5 ASN 35 HA 0.02 -0.03 0.33 -0.75 4.76 4.32 1fclA5 ASN 35 HB2 0.02 -0.00 0.14 -0.04 2.88 3.00 1fclA5 ASN 35 HB3 -0.01 0.12 0.19 -0.04 2.79 3.05 1fclA5 ASN 35 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1fclA5 ASN 35 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.61 1fclA5 ASP 36 H -0.08 0.34 -0.10 -0.55 8.40 8.02 1fclA5 ASP 36 HA -0.05 0.03 0.36 -0.75 4.63 4.22 1fclA5 ASP 36 HB2 -0.09 -0.03 0.05 -0.04 2.71 2.60 1fclA5 ASP 36 HB3 -0.08 -0.03 0.11 -0.04 2.70 2.66 1fclA5 ASN 37 H -0.13 0.19 -0.61 -0.55 8.53 7.43 1fclA5 ASN 37 HA -0.08 0.07 0.51 -0.75 4.76 4.50 1fclA5 ASN 37 HB2 -0.07 0.04 0.10 -0.04 2.88 2.91 1fclA5 ASN 37 HB3 -0.05 -0.09 -0.01 -0.04 2.79 2.60 1fclA5 ASN 37 HD21 -0.11 -0.00 -0.04 -0.04 7.03 6.84 1fclA5 ASN 37 HD22 -0.27 -0.01 -0.07 -0.04 7.74 7.35 1fclA5 GLY 38 H -0.02 0.51 -0.11 -0.55 8.43 8.27 1fclA5 GLY 38 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1fclA5 GLY 38 HA3 0.00 0.07 0.50 -0.51 4.01 4.07 1fclA5 ILE 39 H 0.04 0.29 -0.18 -0.55 8.25 7.85 1fclA5 ILE 39 HA 0.05 0.15 0.77 -0.75 4.18 4.39 1fclA5 ILE 39 HB 0.04 0.00 0.06 -0.04 1.89 1.95 1fclA5 ILE 39 HG12 0.00 0.11 -0.53 -0.04 1.49 1.03 1fclA5 ILE 39 HG13 0.01 -0.03 -0.10 -0.04 1.21 1.05 1fclA5 ILE 39 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 1fclA5 ILE 39 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 1fclA5 ASP 40 H 0.09 0.29 -0.28 -0.55 8.40 7.94 1fclA5 ASP 40 HA 0.36 0.11 0.73 -0.75 4.63 5.07 1fclA5 ASP 40 HB2 0.08 0.02 -0.07 -0.04 2.71 2.70 1fclA5 ASP 40 HB3 0.12 0.01 -0.18 -0.04 2.70 2.62 1fclA5 GLY 41 H 0.36 0.09 -0.21 -0.55 8.43 8.12 1fclA5 GLY 41 HA2 0.09 0.13 0.74 -0.51 4.01 4.46 1fclA5 GLY 41 HA3 0.12 0.19 0.42 -0.51 4.01 4.23 1fclA5 GLU 42 H 0.22 0.45 0.21 -0.55 8.60 8.94 1fclA5 GLU 42 HA 0.20 0.16 0.93 -0.75 4.29 4.82 1fclA5 GLU 42 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 1fclA5 GLU 42 HB3 0.14 0.01 0.02 -0.04 1.99 2.12 1fclA5 GLU 42 HG2 0.09 0.00 0.04 -0.04 2.34 2.43 1fclA5 GLU 42 HG3 0.09 0.15 -0.01 -0.04 2.34 2.53 1fclA5 TRP 43 H 0.41 0.16 0.12 -0.55 7.97 8.12 1fclA5 TRP 43 HA 0.14 0.10 0.34 -0.75 4.62 4.45 1fclA5 TRP 43 HB2 0.17 -0.04 0.07 -0.04 3.23 3.39 1fclA5 TRP 43 HB3 0.34 -0.07 0.12 -0.04 3.23 3.57 1fclA5 TRP 43 HD1 0.06 -0.28 -0.52 -0.04 7.22 6.44 1fclA5 TRP 43 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.12 1fclA5 TRP 43 HE3 -0.17 -0.07 0.00 -0.04 7.59 7.31 1fclA5 TRP 43 HZ2 -0.00 0.02 -0.08 -0.04 7.44 7.34 1fclA5 TRP 43 HZ3 -0.38 -0.05 -0.04 -0.04 7.13 6.62 1fclA5 TRP 43 HH2 -0.08 -0.03 -0.49 -0.04 7.19 6.55 1fclA5 THR 44 H 0.37 0.12 0.16 -0.55 8.28 8.38 1fclA5 THR 44 HA 0.20 0.10 0.70 -0.75 4.39 4.64 1fclA5 THR 44 HB 0.04 0.07 -0.01 -0.04 4.32 4.37 1fclA5 THR 44 HG23 0.12 0.03 -0.33 -0.04 1.22 0.99 1fclA5 TYR 45 H 0.01 0.12 0.12 -0.55 8.29 7.99 1fclA5 TYR 45 HA -1.06 0.26 0.68 -0.75 4.56 3.68 1fclA5 TYR 45 HB2 -1.42 -0.01 0.07 -0.04 3.06 1.66 1fclA5 TYR 45 HB3 -0.43 -0.01 0.06 -0.04 2.98 2.55 1fclA5 TYR 45 HD2 -1.53 0.12 0.01 -0.04 7.15 5.71 1fclA5 TYR 45 HE2 -0.19 0.02 -0.05 -0.04 6.85 6.59 1fclA5 ASP 46 H -1.65 0.37 0.12 -0.55 8.40 6.70 1fclA5 ASP 46 HA -0.41 0.19 0.83 -0.75 4.63 4.49 1fclA5 ASP 46 HB2 -0.39 -0.16 0.08 -0.04 2.71 2.20 1fclA5 ASP 46 HB3 -0.26 -0.03 0.04 -0.04 2.70 2.41 1fclA5 ASP 47 H -0.29 0.25 0.11 -0.55 8.40 7.92 1fclA5 ASP 47 HA -0.22 0.09 0.45 -0.75 4.63 4.20 1fclA5 ASP 47 HB2 -0.08 0.01 0.10 -0.04 2.71 2.69 1fclA5 ASP 47 HB3 -0.10 0.02 0.06 -0.04 2.70 2.64 1fclA5 ALA 48 H -0.21 -0.05 -0.48 -0.55 8.40 7.11 1fclA5 ALA 48 HA -0.07 0.10 0.36 -0.75 4.34 3.98 1fclA5 ALA 48 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 1fclA5 THR 49 H -0.11 0.01 -0.09 -0.55 8.28 7.54 1fclA5 THR 49 HA -0.01 0.26 0.76 -0.75 4.39 4.65 1fclA5 THR 49 HB -0.02 0.02 -0.14 -0.04 4.32 4.14 1fclA5 THR 49 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1fclA5 LYS 50 H -0.10 0.18 -0.19 -0.55 8.42 7.75 1fclA5 LYS 50 HA 0.04 0.04 0.41 -0.75 4.32 4.06 1fclA5 LYS 50 HB2 0.29 0.32 -0.04 -0.04 1.87 2.40 1fclA5 LYS 50 HB3 0.67 -0.12 0.21 -0.04 1.79 2.50 1fclA5 LYS 50 HG2 0.35 -0.04 0.02 -0.04 1.46 1.75 1fclA5 LYS 50 HG3 0.14 -0.02 -0.24 -0.04 1.46 1.30 1fclA5 LYS 50 HD2 0.13 0.04 -0.10 -0.04 1.69 1.72 1fclA5 LYS 50 HD3 0.35 -0.01 -0.09 -0.04 1.68 1.88 1fclA5 LYS 50 HE2 0.31 -0.01 -0.01 -0.04 2.99 3.25 1fclA5 LYS 50 HE3 0.27 -0.05 0.01 -0.04 2.99 3.18 1fclA5 THR 51 H -0.30 -0.00 0.01 -0.55 8.28 7.44 1fclA5 THR 51 HA 0.16 0.15 0.76 -0.75 4.39 4.71 1fclA5 THR 51 HB -0.14 0.01 0.03 -0.04 4.32 4.19 1fclA5 THR 51 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 1fclA5 TRP 52 H 0.14 0.10 0.19 -0.55 7.97 7.86 1fclA5 TRP 52 HA 0.11 0.19 0.78 -0.75 4.62 4.94 1fclA5 TRP 52 HB2 -0.00 0.13 0.21 -0.04 3.23 3.52 1fclA5 TRP 52 HB3 -0.00 -0.10 0.21 -0.04 3.23 3.29 1fclA5 TRP 52 HD1 0.17 0.10 -0.16 -0.04 7.22 7.29 1fclA5 TRP 52 HE1 -0.01 -0.12 -0.00 -0.04 10.20 10.02 1fclA5 TRP 52 HE3 0.35 -0.06 -0.08 -0.04 7.59 7.76 1fclA5 TRP 52 HZ2 -0.36 -0.13 -0.14 -0.04 7.44 6.77 1fclA5 TRP 52 HZ3 0.19 0.00 -0.11 -0.04 7.13 7.17 1fclA5 TRP 52 HH2 -0.11 -0.01 -0.07 -0.04 7.19 6.96 1fclA5 THR 53 H 0.37 0.16 0.32 -0.55 8.28 8.58 1fclA5 THR 53 HA -0.09 0.14 0.76 -0.75 4.39 4.45 1fclA5 THR 53 HB 0.09 -0.15 0.09 -0.04 4.32 4.31 1fclA5 THR 53 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 1fclA5 VAL 54 H -0.16 0.21 0.11 -0.55 8.24 7.85 1fclA5 VAL 54 HA -0.28 0.05 0.29 -0.75 4.13 3.44 1fclA5 VAL 54 HB -2.15 0.13 -0.10 -0.04 2.12 -0.04 1fclA5 VAL 54 HG13 -0.36 -0.05 -0.03 -0.04 0.97 0.49 1fclA5 VAL 54 HG23 0.10 -0.07 -0.02 -0.04 0.95 0.93 1fclA5 THR 55 H 0.09 0.53 0.21 -0.55 8.28 8.56 1fclA5 THR 55 HA 0.02 0.28 0.77 -0.75 4.39 4.70 1fclA5 THR 55 HB 0.07 -0.05 0.20 -0.04 4.32 4.50 1fclA5 THR 55 HG23 0.03 0.06 0.03 -0.04 1.22 1.30 1fclA5 GLU 56 H 0.04 0.45 0.08 -0.55 8.60 8.62 1fclA5 GLU 56 HA 0.08 0.06 -0.15 -0.75 4.29 3.53 1fclA5 GLU 56 HB2 0.03 -0.04 0.17 -0.04 2.09 2.21 1fclA5 GLU 56 HB3 0.03 -0.00 0.16 -0.04 1.99 2.14 1fclA5 GLU 56 HG2 0.05 0.05 0.02 -0.04 2.34 2.41 1fclA5 GLU 56 HG3 0.03 0.05 0.14 -0.04 2.34 2.52