============================================================================= 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 9.924 0.773 -0.109 -99.200 -91.000 TYR 33 0.840 -2.789 -3.639 6.585 -99.200 -91.000 TRP 43 1.040 -3.177 -0.978 -4.552 -99.200 -91.000 TRP6 43 1.020 -1.561 -2.033 -3.143 -99.200 -91.000 TYR 45 0.840 6.572 5.132 -6.064 -99.200 -91.000 TRP 52 1.040 3.897 2.211 -2.978 -99.200 -91.000 TRP6 52 1.020 3.607 1.467 -5.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fclA12 THR 1 HA -0.18 -0.04 0.17 -0.75 4.39 3.58 1fclA12 THR 1 HB -0.12 -0.05 0.15 -0.04 4.32 4.27 1fclA12 THR 1 HG23 -0.21 -0.02 0.01 -0.04 1.22 0.95 1fclA12 THR 2 H -0.20 0.17 0.09 -0.55 8.28 7.80 1fclA12 THR 2 HA -0.23 0.22 0.98 -0.75 4.39 4.60 1fclA12 THR 2 HB -0.07 -0.02 0.13 -0.04 4.32 4.33 1fclA12 THR 2 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.06 1fclA12 PHE 3 H -0.13 0.75 0.39 -0.55 8.34 8.80 1fclA12 PHE 3 HA 0.17 0.28 0.70 -0.75 4.62 5.02 1fclA12 PHE 3 HB2 0.11 -0.14 0.13 -0.04 3.15 3.21 1fclA12 PHE 3 HB3 0.31 0.03 0.14 -0.04 3.06 3.50 1fclA12 PHE 3 HD2 0.17 0.11 -0.05 -0.04 7.28 7.47 1fclA12 PHE 3 HE2 0.11 -0.05 -0.19 -0.04 7.38 7.22 1fclA12 PHE 3 HZ 0.08 0.04 -0.34 -0.04 7.32 7.06 1fclA12 LYS 4 H 0.48 0.45 0.39 -0.55 8.42 9.18 1fclA12 LYS 4 HA 0.12 0.24 0.95 -0.75 4.32 4.88 1fclA12 LYS 4 HB2 0.09 0.13 -0.19 -0.04 1.87 1.85 1fclA12 LYS 4 HB3 0.12 -0.10 0.07 -0.04 1.79 1.85 1fclA12 LYS 4 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1fclA12 LYS 4 HG3 0.06 -0.06 -0.19 -0.04 1.46 1.22 1fclA12 LYS 4 HD2 0.03 0.09 0.03 -0.04 1.69 1.80 1fclA12 LYS 4 HD3 0.03 0.04 -0.05 -0.04 1.68 1.66 1fclA12 LYS 4 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1fclA12 LYS 4 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1fclA12 LEU 5 H 0.05 0.55 0.33 -0.55 8.37 8.76 1fclA12 LEU 5 HA 0.14 0.02 0.69 -0.75 4.35 4.44 1fclA12 LEU 5 HB2 0.01 -0.02 -0.37 -0.04 1.64 1.22 1fclA12 LEU 5 HB3 -0.11 -0.01 -0.11 -0.04 1.64 1.37 1fclA12 LEU 5 HG -0.07 -0.11 -0.15 -0.04 1.64 1.27 1fclA12 LEU 5 HD13 -0.36 -0.00 -0.12 -0.04 0.93 0.40 1fclA12 LEU 5 HD23 -0.69 0.04 -0.38 -0.04 0.89 -0.18 1fclA12 ILE 6 H -0.03 0.32 0.01 -0.55 8.25 8.00 1fclA12 ILE 6 HA -0.04 0.17 0.96 -0.75 4.18 4.52 1fclA12 ILE 6 HB -0.03 0.01 0.21 -0.04 1.89 2.04 1fclA12 ILE 6 HG12 -0.00 -0.14 -0.15 -0.04 1.49 1.16 1fclA12 ILE 6 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 1fclA12 ILE 6 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.83 1fclA12 ILE 6 HD13 -0.01 0.06 0.07 -0.04 0.88 0.96 1fclA12 ILE 7 H -0.03 0.39 -0.10 -0.55 8.25 7.96 1fclA12 ILE 7 HA -0.09 0.11 0.51 -0.75 4.18 3.95 1fclA12 ILE 7 HB 0.01 -0.17 -0.20 -0.04 1.89 1.49 1fclA12 ILE 7 HG12 0.07 0.04 -0.24 -0.04 1.49 1.31 1fclA12 ILE 7 HG13 0.01 -0.05 -0.38 -0.04 1.21 0.75 1fclA12 ILE 7 HG23 0.01 0.01 -0.27 -0.04 0.93 0.63 1fclA12 ILE 7 HD13 0.19 0.05 -0.28 -0.04 0.88 0.80 1fclA12 ASN 8 H -0.06 0.44 0.13 -0.55 8.53 8.49 1fclA12 ASN 8 HA -0.01 0.22 0.84 -0.75 4.76 5.06 1fclA12 ASN 8 HB2 -0.03 0.00 -0.29 -0.04 2.88 2.52 1fclA12 ASN 8 HB3 -0.00 -0.02 0.17 -0.04 2.79 2.90 1fclA12 ASN 8 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1fclA12 ASN 8 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1fclA12 GLY 9 H -0.00 0.29 -0.17 -0.55 8.43 8.00 1fclA12 GLY 9 HA2 0.02 -0.05 0.70 -0.51 4.01 4.17 1fclA12 GLY 9 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 1fclA12 LYS 10 H 0.02 0.10 0.20 -0.55 8.42 8.18 1fclA12 LYS 10 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1fclA12 LYS 10 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1fclA12 LYS 10 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 1fclA12 LYS 10 HG2 0.01 0.06 0.08 -0.04 1.46 1.57 1fclA12 LYS 10 HG3 0.02 -0.08 0.17 -0.04 1.46 1.52 1fclA12 LYS 10 HD2 0.02 -0.01 0.06 -0.04 1.69 1.71 1fclA12 LYS 10 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1fclA12 LYS 10 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1fclA12 LYS 10 HE3 0.02 0.05 0.03 -0.04 2.99 3.04 1fclA12 THR 11 H 0.01 -0.14 -0.28 -0.55 8.28 7.32 1fclA12 THR 11 HA 0.00 0.21 0.85 -0.75 4.39 4.70 1fclA12 THR 11 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 1fclA12 THR 11 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1fclA12 LEU 12 H 0.00 -0.16 -0.02 -0.55 8.37 7.65 1fclA12 LEU 12 HA 0.00 0.16 0.71 -0.75 4.35 4.47 1fclA12 LEU 12 HB2 -0.00 -0.10 0.06 -0.04 1.64 1.56 1fclA12 LEU 12 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 1fclA12 LEU 12 HG -0.00 -0.10 -0.15 -0.04 1.64 1.34 1fclA12 LEU 12 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 1fclA12 LEU 12 HD23 -0.02 0.02 0.01 -0.04 0.89 0.87 1fclA12 LYS 13 H 0.01 0.24 0.21 -0.55 8.42 8.32 1fclA12 LYS 13 HA 0.01 0.09 0.48 -0.75 4.32 4.15 1fclA12 LYS 13 HB2 0.01 -0.00 -0.33 -0.04 1.87 1.51 1fclA12 LYS 13 HB3 0.01 -0.06 0.08 -0.04 1.79 1.77 1fclA12 LYS 13 HG2 -0.00 0.03 0.22 -0.04 1.46 1.67 1fclA12 LYS 13 HG3 0.00 0.08 0.19 -0.04 1.46 1.69 1fclA12 LYS 13 HD2 0.00 0.17 -0.24 -0.04 1.69 1.58 1fclA12 LYS 13 HD3 0.00 -0.08 -0.10 -0.04 1.68 1.46 1fclA12 LYS 13 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 1fclA12 LYS 13 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1fclA12 GLY 14 H 0.00 0.32 0.28 -0.55 8.43 8.49 1fclA12 GLY 14 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 1fclA12 GLY 14 HA3 0.03 0.20 0.99 -0.51 4.01 4.72 1fclA12 GLU 15 H 0.01 0.30 0.26 -0.55 8.60 8.63 1fclA12 GLU 15 HA -0.03 0.14 0.80 -0.75 4.29 4.44 1fclA12 GLU 15 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 1fclA12 GLU 15 HB3 -0.01 0.10 -0.18 -0.04 1.99 1.85 1fclA12 GLU 15 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1fclA12 GLU 15 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.12 1fclA12 THR 16 H -0.04 0.37 0.33 -0.55 8.28 8.39 1fclA12 THR 16 HA -0.12 0.07 0.57 -0.75 4.39 4.16 1fclA12 THR 16 HB -0.38 0.16 -0.21 -0.04 4.32 3.85 1fclA12 THR 16 HG23 -0.15 -0.01 -0.18 -0.04 1.22 0.83 1fclA12 THR 17 H -0.06 0.22 0.20 -0.55 8.28 8.08 1fclA12 THR 17 HA 0.08 0.16 0.77 -0.75 4.39 4.65 1fclA12 THR 17 HB 0.03 0.14 0.10 -0.04 4.32 4.55 1fclA12 THR 17 HG23 0.02 -0.04 -0.17 -0.04 1.22 0.98 1fclA12 THR 18 H 0.16 0.27 0.19 -0.55 8.28 8.35 1fclA12 THR 18 HA 0.04 0.19 0.75 -0.75 4.39 4.62 1fclA12 THR 18 HB 0.12 -0.06 -0.27 -0.04 4.32 4.07 1fclA12 THR 18 HG23 0.21 -0.02 -0.24 -0.04 1.22 1.13 1fclA12 GLU 19 H 0.06 0.19 0.14 -0.55 8.60 8.44 1fclA12 GLU 19 HA -0.11 0.36 1.07 -0.75 4.29 4.85 1fclA12 GLU 19 HB2 -0.03 -0.04 0.01 -0.04 2.09 1.99 1fclA12 GLU 19 HB3 0.00 -0.06 0.20 -0.04 1.99 2.08 1fclA12 GLU 19 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1fclA12 GLU 19 HG3 -0.07 0.16 0.04 -0.04 2.34 2.43 1fclA12 ALA 20 H 0.09 0.32 0.10 -0.55 8.40 8.36 1fclA12 ALA 20 HA 0.11 0.18 0.65 -0.75 4.34 4.52 1fclA12 ALA 20 HB3 0.24 -0.02 -0.08 -0.04 1.41 1.51 1fclA12 VAL 21 H 0.11 0.13 0.14 -0.55 8.24 8.07 1fclA12 VAL 21 HA 0.09 0.13 0.42 -0.75 4.13 4.01 1fclA12 VAL 21 HB 0.06 0.05 0.07 -0.04 2.12 2.26 1fclA12 VAL 21 HG13 0.05 0.02 0.08 -0.04 0.97 1.08 1fclA12 VAL 21 HG23 0.05 -0.03 0.08 -0.04 0.95 1.01 1fclA12 ASP 22 H 0.15 0.05 -0.09 -0.55 8.40 7.96 1fclA12 ASP 22 HA 0.33 0.28 0.65 -0.75 4.63 5.15 1fclA12 ASP 22 HB2 0.02 -0.13 -0.01 -0.04 2.71 2.55 1fclA12 ASP 22 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1fclA12 ALA 23 H -0.17 0.29 0.13 -0.55 8.40 8.09 1fclA12 ALA 23 HA -1.80 0.07 0.37 -0.75 4.34 2.22 1fclA12 ALA 23 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 1fclA12 ALA 24 H -0.13 0.06 -0.34 -0.55 8.40 7.45 1fclA12 ALA 24 HA -0.14 0.11 0.32 -0.75 4.34 3.88 1fclA12 ALA 24 HB3 -0.05 0.02 0.02 -0.04 1.41 1.35 1fclA12 THR 25 H -0.10 0.08 -0.27 -0.55 8.28 7.45 1fclA12 THR 25 HA -0.07 0.11 0.40 -0.75 4.39 4.08 1fclA12 THR 25 HB -0.00 -0.02 0.17 -0.04 4.32 4.42 1fclA12 THR 25 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1fclA12 ALA 26 H -0.15 0.38 -0.12 -0.55 8.40 7.96 1fclA12 ALA 26 HA -0.00 0.05 0.31 -0.75 4.34 3.95 1fclA12 ALA 26 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 1fclA12 GLU 27 H -0.38 0.68 -0.07 -0.55 8.60 8.29 1fclA12 GLU 27 HA -0.28 -0.03 0.23 -0.75 4.29 3.46 1fclA12 GLU 27 HB2 -1.11 0.05 0.08 -0.04 2.09 1.07 1fclA12 GLU 27 HB3 -0.49 0.11 0.06 -0.04 1.99 1.62 1fclA12 GLU 27 HG2 -0.33 -0.02 -0.13 -0.04 2.34 1.81 1fclA12 GLU 27 HG3 -0.93 -0.03 -0.02 -0.04 2.34 1.32 1fclA12 LYS 28 H -0.18 0.33 -0.67 -0.55 8.42 7.35 1fclA12 LYS 28 HA -0.18 0.02 0.40 -0.75 4.32 3.80 1fclA12 LYS 28 HB2 -0.08 0.19 0.17 -0.04 1.87 2.12 1fclA12 LYS 28 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.67 1fclA12 LYS 28 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.25 1fclA12 LYS 28 HG3 -0.17 0.11 0.10 -0.04 1.46 1.45 1fclA12 LYS 28 HD2 -0.10 -0.01 -0.13 -0.04 1.69 1.41 1fclA12 LYS 28 HD3 -0.08 0.02 0.16 -0.04 1.68 1.74 1fclA12 LYS 28 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1fclA12 LYS 28 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 1fclA12 VAL 29 H -0.05 0.46 -0.01 -0.55 8.24 8.08 1fclA12 VAL 29 HA 0.01 0.03 0.46 -0.75 4.13 3.87 1fclA12 VAL 29 HB 0.00 0.16 0.23 -0.04 2.12 2.47 1fclA12 VAL 29 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1fclA12 VAL 29 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1fclA12 LEU 30 H 0.01 0.64 -0.17 -0.55 8.37 8.30 1fclA12 LEU 30 HA 0.09 0.00 0.24 -0.75 4.35 3.93 1fclA12 LEU 30 HB2 0.06 0.07 -0.01 -0.04 1.64 1.72 1fclA12 LEU 30 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 1fclA12 LEU 30 HG -0.07 -0.04 -0.31 -0.04 1.64 1.18 1fclA12 LEU 30 HD13 -0.07 0.00 -0.29 -0.04 0.93 0.53 1fclA12 LEU 30 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 1fclA12 LYS 31 H 0.15 0.47 -0.61 -0.55 8.42 7.88 1fclA12 LYS 31 HA 0.56 -0.02 0.32 -0.75 4.32 4.43 1fclA12 LYS 31 HB2 -0.17 0.15 0.17 -0.04 1.87 1.98 1fclA12 LYS 31 HB3 -0.04 0.14 0.10 -0.04 1.79 1.94 1fclA12 LYS 31 HG2 -0.29 -0.05 -0.01 -0.04 1.46 1.07 1fclA12 LYS 31 HG3 -0.36 -0.01 -0.02 -0.04 1.46 1.02 1fclA12 LYS 31 HD2 0.05 -0.09 -0.18 -0.04 1.69 1.42 1fclA12 LYS 31 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.46 1fclA12 LYS 31 HE2 -0.09 0.05 -0.06 -0.04 2.99 2.84 1fclA12 LYS 31 HE3 -0.02 -0.01 -0.31 -0.04 2.99 2.61 1fclA12 GLN 32 H 0.08 0.39 -0.23 -0.55 8.47 8.16 1fclA12 GLN 32 HA 0.04 -0.00 0.34 -0.75 4.36 3.99 1fclA12 GLN 32 HB2 0.04 0.04 0.25 -0.04 2.15 2.43 1fclA12 GLN 32 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 1fclA12 GLN 32 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 1fclA12 GLN 32 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 1fclA12 GLN 32 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1fclA12 GLN 32 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1fclA12 TYR 33 H 0.22 0.40 -0.34 -0.55 8.29 8.01 1fclA12 TYR 33 HA 0.03 0.02 0.37 -0.75 4.56 4.22 1fclA12 TYR 33 HB2 0.02 -0.03 0.05 -0.04 3.06 3.07 1fclA12 TYR 33 HB3 0.04 0.25 0.12 -0.04 2.98 3.34 1fclA12 TYR 33 HD2 0.00 0.02 -0.12 -0.04 7.15 7.01 1fclA12 TYR 33 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1fclA12 ILE 34 H 0.24 0.50 -0.25 -0.55 8.25 8.19 1fclA12 ILE 34 HA 0.00 -0.05 0.37 -0.75 4.18 3.74 1fclA12 ILE 34 HB 0.33 0.20 0.12 -0.04 1.89 2.50 1fclA12 ILE 34 HG12 0.27 0.16 0.01 -0.04 1.49 1.89 1fclA12 ILE 34 HG13 0.36 -0.06 -0.13 -0.04 1.21 1.34 1fclA12 ILE 34 HG23 0.25 -0.06 -0.22 -0.04 0.93 0.86 1fclA12 ILE 34 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1fclA12 ASN 35 H 0.06 0.56 -0.38 -0.55 8.53 8.23 1fclA12 ASN 35 HA 0.02 -0.05 0.28 -0.75 4.76 4.25 1fclA12 ASN 35 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 1fclA12 ASN 35 HB3 0.00 0.18 0.09 -0.04 2.79 3.02 1fclA12 ASN 35 HD21 -0.01 0.04 -0.15 -0.04 7.03 6.87 1fclA12 ASN 35 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.63 1fclA12 ASP 36 H -0.09 0.34 -0.57 -0.55 8.40 7.53 1fclA12 ASP 36 HA -0.05 0.06 0.49 -0.75 4.63 4.37 1fclA12 ASP 36 HB2 -0.12 0.02 0.11 -0.04 2.71 2.69 1fclA12 ASP 36 HB3 -0.25 0.01 0.17 -0.04 2.70 2.59 1fclA12 ASN 37 H -0.18 0.25 0.03 -0.55 8.53 8.08 1fclA12 ASN 37 HA -0.07 0.03 0.37 -0.75 4.76 4.34 1fclA12 ASN 37 HB2 -0.09 0.01 0.12 -0.04 2.88 2.88 1fclA12 ASN 37 HB3 -0.04 -0.08 -0.01 -0.04 2.79 2.61 1fclA12 ASN 37 HD21 -0.18 -0.02 -0.05 -0.04 7.03 6.73 1fclA12 ASN 37 HD22 -0.25 0.01 -0.02 -0.04 7.74 7.44 1fclA12 GLY 38 H -0.02 0.50 -0.42 -0.55 8.43 7.94 1fclA12 GLY 38 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 1fclA12 GLY 38 HA3 0.00 0.11 0.53 -0.51 4.01 4.14 1fclA12 ILE 39 H 0.04 0.27 -0.14 -0.55 8.25 7.87 1fclA12 ILE 39 HA 0.05 0.16 0.76 -0.75 4.18 4.40 1fclA12 ILE 39 HB 0.04 0.00 0.07 -0.04 1.89 1.96 1fclA12 ILE 39 HG12 0.00 0.05 -0.57 -0.04 1.49 0.93 1fclA12 ILE 39 HG13 0.01 -0.04 -0.10 -0.04 1.21 1.04 1fclA12 ILE 39 HG23 0.04 -0.04 -0.13 -0.04 0.93 0.75 1fclA12 ILE 39 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 1fclA12 ASP 40 H 0.09 0.29 -0.29 -0.55 8.40 7.93 1fclA12 ASP 40 HA 0.39 0.13 0.71 -0.75 4.63 5.11 1fclA12 ASP 40 HB2 0.06 0.02 0.06 -0.04 2.71 2.82 1fclA12 ASP 40 HB3 0.05 0.03 -0.04 -0.04 2.70 2.70 1fclA12 GLY 41 H 0.32 0.12 -0.31 -0.55 8.43 8.02 1fclA12 GLY 41 HA2 0.09 0.18 0.91 -0.51 4.01 4.68 1fclA12 GLY 41 HA3 0.12 0.17 0.44 -0.51 4.01 4.23 1fclA12 GLU 42 H 0.21 0.53 0.22 -0.55 8.60 9.01 1fclA12 GLU 42 HA 0.19 0.16 0.93 -0.75 4.29 4.82 1fclA12 GLU 42 HB2 0.12 0.02 0.09 -0.04 2.09 2.28 1fclA12 GLU 42 HB3 0.14 0.00 0.01 -0.04 1.99 2.10 1fclA12 GLU 42 HG2 0.09 -0.00 0.03 -0.04 2.34 2.42 1fclA12 GLU 42 HG3 0.09 0.14 -0.04 -0.04 2.34 2.49 1fclA12 TRP 43 H 0.41 0.16 0.11 -0.55 7.97 8.11 1fclA12 TRP 43 HA 0.14 0.11 0.35 -0.75 4.62 4.47 1fclA12 TRP 43 HB2 0.17 -0.04 0.06 -0.04 3.23 3.38 1fclA12 TRP 43 HB3 0.35 -0.07 0.10 -0.04 3.23 3.57 1fclA12 TRP 43 HD1 0.06 -0.26 -0.58 -0.04 7.22 6.40 1fclA12 TRP 43 HE1 0.02 -0.02 -0.06 -0.04 10.20 10.11 1fclA12 TRP 43 HE3 -0.23 -0.07 -0.01 -0.04 7.59 7.23 1fclA12 TRP 43 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 1fclA12 TRP 43 HZ3 -0.42 -0.06 -0.04 -0.04 7.13 6.57 1fclA12 TRP 43 HH2 -0.09 -0.04 -0.47 -0.04 7.19 6.55 1fclA12 THR 44 H 0.37 0.12 0.15 -0.55 8.28 8.37 1fclA12 THR 44 HA 0.20 0.11 0.73 -0.75 4.39 4.67 1fclA12 THR 44 HB 0.04 0.07 -0.01 -0.04 4.32 4.38 1fclA12 THR 44 HG23 0.12 0.04 -0.35 -0.04 1.22 0.99 1fclA12 TYR 45 H 0.01 0.12 0.11 -0.55 8.29 7.99 1fclA12 TYR 45 HA -1.09 0.26 0.68 -0.75 4.56 3.66 1fclA12 TYR 45 HB2 -1.37 -0.00 0.06 -0.04 3.06 1.71 1fclA12 TYR 45 HB3 -0.43 -0.01 0.05 -0.04 2.98 2.55 1fclA12 TYR 45 HD2 -1.53 0.12 0.01 -0.04 7.15 5.71 1fclA12 TYR 45 HE2 -0.18 0.03 -0.05 -0.04 6.85 6.61 1fclA12 ASP 46 H -1.65 0.36 0.12 -0.55 8.40 6.67 1fclA12 ASP 46 HA -0.40 0.20 0.84 -0.75 4.63 4.51 1fclA12 ASP 46 HB2 -0.38 -0.17 0.09 -0.04 2.71 2.21 1fclA12 ASP 46 HB3 -0.25 -0.03 0.04 -0.04 2.70 2.42 1fclA12 ASP 47 H -0.29 0.25 0.11 -0.55 8.40 7.93 1fclA12 ASP 47 HA -0.22 0.09 0.45 -0.75 4.63 4.19 1fclA12 ASP 47 HB2 -0.05 0.07 0.12 -0.04 2.71 2.81 1fclA12 ASP 47 HB3 -0.08 0.01 0.10 -0.04 2.70 2.69 1fclA12 ALA 48 H -0.21 -0.05 -0.48 -0.55 8.40 7.12 1fclA12 ALA 48 HA -0.07 0.10 0.36 -0.75 4.34 3.98 1fclA12 ALA 48 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 1fclA12 THR 49 H -0.12 0.01 -0.08 -0.55 8.28 7.54 1fclA12 THR 49 HA -0.01 0.26 0.76 -0.75 4.39 4.65 1fclA12 THR 49 HB -0.03 0.03 -0.14 -0.04 4.32 4.14 1fclA12 THR 49 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1fclA12 LYS 50 H -0.12 0.18 -0.18 -0.55 8.42 7.75 1fclA12 LYS 50 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1fclA12 LYS 50 HB2 0.27 0.32 0.02 -0.04 1.87 2.43 1fclA12 LYS 50 HB3 0.64 -0.13 0.22 -0.04 1.79 2.48 1fclA12 LYS 50 HG2 0.35 -0.07 0.01 -0.04 1.46 1.71 1fclA12 LYS 50 HG3 0.14 0.00 -0.10 -0.04 1.46 1.47 1fclA12 LYS 50 HD2 0.10 0.02 -0.07 -0.04 1.69 1.70 1fclA12 LYS 50 HD3 0.08 0.08 -0.24 -0.04 1.68 1.55 1fclA12 LYS 50 HE2 0.32 -0.07 -0.06 -0.04 2.99 3.13 1fclA12 LYS 50 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.04 1fclA12 THR 51 H -0.31 0.00 0.03 -0.55 8.28 7.45 1fclA12 THR 51 HA 0.15 0.16 0.79 -0.75 4.39 4.74 1fclA12 THR 51 HB -0.13 0.01 0.05 -0.04 4.32 4.21 1fclA12 THR 51 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1fclA12 TRP 52 H 0.14 0.11 0.23 -0.55 7.97 7.90 1fclA12 TRP 52 HA 0.11 0.20 0.78 -0.75 4.62 4.95 1fclA12 TRP 52 HB2 -0.01 0.14 0.18 -0.04 3.23 3.50 1fclA12 TRP 52 HB3 -0.03 -0.08 0.19 -0.04 3.23 3.27 1fclA12 TRP 52 HD1 0.16 0.06 -0.18 -0.04 7.22 7.23 1fclA12 TRP 52 HE1 -0.03 -0.13 -0.00 -0.04 10.20 9.99 1fclA12 TRP 52 HE3 0.34 -0.06 -0.08 -0.04 7.59 7.75 1fclA12 TRP 52 HZ2 -0.36 -0.13 -0.15 -0.04 7.44 6.76 1fclA12 TRP 52 HZ3 0.20 0.01 -0.13 -0.04 7.13 7.17 1fclA12 TRP 52 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1fclA12 THR 53 H 0.37 0.16 0.31 -0.55 8.28 8.57 1fclA12 THR 53 HA -0.08 0.17 0.75 -0.75 4.39 4.47 1fclA12 THR 53 HB 0.09 -0.15 0.09 -0.04 4.32 4.31 1fclA12 THR 53 HG23 -0.01 0.03 0.09 -0.04 1.22 1.28 1fclA12 VAL 54 H -0.16 0.19 0.08 -0.55 8.24 7.81 1fclA12 VAL 54 HA -0.26 0.07 0.28 -0.75 4.13 3.47 1fclA12 VAL 54 HB -2.08 0.13 -0.11 -0.04 2.12 0.02 1fclA12 VAL 54 HG13 -0.35 -0.06 -0.05 -0.04 0.97 0.47 1fclA12 VAL 54 HG23 0.11 -0.08 -0.02 -0.04 0.95 0.92 1fclA12 THR 55 H 0.09 0.55 0.21 -0.55 8.28 8.58 1fclA12 THR 55 HA 0.02 0.27 0.75 -0.75 4.39 4.67 1fclA12 THR 55 HB 0.07 -0.04 0.19 -0.04 4.32 4.50 1fclA12 THR 55 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 1fclA12 GLU 56 H 0.04 0.44 0.13 -0.55 8.60 8.66 1fclA12 GLU 56 HA 0.08 0.05 0.00 -0.75 4.29 3.67 1fclA12 GLU 56 HB2 0.04 -0.04 0.19 -0.04 2.09 2.23 1fclA12 GLU 56 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 1fclA12 GLU 56 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 1fclA12 GLU 56 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41