============================================================================= 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. HIS 2 0.900 91.897 23.846 22.559 -99.200 -91.000 PHE 26 1.000 57.867 -8.293 -1.340 -99.200 -91.000 PHE 37 1.000 75.708 -5.463 -1.548 -99.200 -91.000 TYR 57 0.840 70.370 2.923 4.443 -99.200 -91.000 PHE 60 1.000 79.777 -2.081 0.250 -99.200 -91.000 TYR 86 0.840 68.896 3.612 -6.467 -99.200 -91.000 TYR 87 0.840 78.870 4.632 -2.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjcA16 SER 1 HA 0.05 -0.06 0.15 -0.75 4.49 3.88 1fjcA16 SER 1 HB2 0.04 -0.03 0.07 -0.04 3.95 3.99 1fjcA16 SER 1 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 1fjcA16 HIS 2 H 0.10 0.12 0.02 -0.55 8.41 8.10 1fjcA16 HIS 2 HA 0.00 -0.00 0.36 -0.75 4.63 4.24 1fjcA16 HIS 2 HB2 0.00 0.01 -0.04 -0.04 3.26 3.18 1fjcA16 HIS 2 HB3 0.00 0.19 -0.14 -0.04 3.20 3.20 1fjcA16 HIS 2 HD2 0.00 0.06 0.04 -0.04 6.97 7.02 1fjcA16 HIS 2 HE1 -0.00 0.04 0.03 -0.04 7.75 7.78 1fjcA16 MET 3 H -0.20 0.23 0.40 -0.55 8.47 8.36 1fjcA16 MET 3 HA -0.25 -0.04 0.34 -0.75 4.52 3.82 1fjcA16 MET 3 HB2 -0.06 0.03 -0.81 -0.04 2.15 1.27 1fjcA16 MET 3 HB3 -0.08 -0.01 0.09 -0.04 2.03 1.99 1fjcA16 MET 3 HG2 -0.07 -0.02 0.10 -0.04 2.63 2.59 1fjcA16 MET 3 HG3 -0.03 0.02 -0.05 -0.04 2.56 2.45 1fjcA16 MET 3 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 1fjcA16 LEU 4 H -1.18 -0.11 -0.63 -0.55 8.37 5.90 1fjcA16 LEU 4 HA -0.04 -0.07 0.32 -0.75 4.35 3.80 1fjcA16 LEU 4 HB2 -0.12 0.18 -0.05 -0.04 1.64 1.62 1fjcA16 LEU 4 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.58 1fjcA16 LEU 4 HG -0.40 -0.05 -0.02 -0.04 1.64 1.12 1fjcA16 LEU 4 HD13 -0.18 0.03 -0.18 -0.04 0.93 0.56 1fjcA16 LEU 4 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1fjcA16 GLU 5 H 0.03 0.12 0.12 -0.55 8.60 8.33 1fjcA16 GLU 5 HA -0.01 0.12 0.61 -0.75 4.29 4.26 1fjcA16 GLU 5 HB2 -0.00 -0.16 0.05 -0.04 2.09 1.94 1fjcA16 GLU 5 HB3 -0.02 0.26 -0.32 -0.04 1.99 1.86 1fjcA16 GLU 5 HG2 0.01 0.36 -0.16 -0.04 2.34 2.50 1fjcA16 GLU 5 HG3 0.04 -0.14 -0.04 -0.04 2.34 2.16 1fjcA16 ASP 6 H 0.00 0.15 -0.01 -0.55 8.40 8.00 1fjcA16 ASP 6 HA 0.01 0.10 0.45 -0.75 4.63 4.44 1fjcA16 ASP 6 HB2 0.02 0.14 -0.65 -0.04 2.71 2.17 1fjcA16 ASP 6 HB3 0.01 -0.07 0.14 -0.04 2.70 2.73 1fjcA16 PRO 7 HA 0.00 0.12 0.56 -0.51 4.44 4.61 1fjcA16 PRO 7 HB2 0.01 0.03 0.21 -0.04 2.28 2.48 1fjcA16 PRO 7 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1fjcA16 PRO 7 HG2 0.01 0.06 -0.00 -0.04 2.03 2.06 1fjcA16 PRO 7 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1fjcA16 PRO 7 HD2 0.01 0.15 0.10 -0.04 3.68 3.91 1fjcA16 PRO 7 HD3 0.01 0.14 0.10 -0.04 3.65 3.86 1fjcA16 CYS 8 H 0.01 0.18 -0.82 -0.55 8.50 7.32 1fjcA16 CYS 8 HA 0.00 0.14 0.52 -0.75 4.58 4.49 1fjcA16 CYS 8 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.91 1fjcA16 CYS 8 HB3 0.00 0.06 -0.02 -0.04 2.97 2.97 1fjcA16 THR 9 H 0.00 0.11 -0.36 -0.55 8.28 7.49 1fjcA16 THR 9 HA -0.00 0.08 0.29 -0.75 4.39 4.00 1fjcA16 THR 9 HB 0.00 0.09 0.12 -0.04 4.32 4.49 1fjcA16 THR 9 HG23 0.00 -0.07 -0.07 -0.04 1.22 1.04 1fjcA16 SER 10 H 0.00 0.10 -0.44 -0.55 8.46 7.59 1fjcA16 SER 10 HA 0.00 -0.06 0.25 -0.75 4.49 3.93 1fjcA16 SER 10 HB2 0.00 0.05 -0.12 -0.04 3.95 3.84 1fjcA16 SER 10 HB3 -0.00 0.28 -0.11 -0.04 3.93 4.06 1fjcA16 LYS 11 H 0.00 0.04 -0.12 -0.55 8.42 7.79 1fjcA16 LYS 11 HA -0.00 0.28 0.70 -0.75 4.32 4.55 1fjcA16 LYS 11 HB2 -0.00 0.05 -0.02 -0.04 1.87 1.85 1fjcA16 LYS 11 HB3 0.00 -0.11 0.14 -0.04 1.79 1.78 1fjcA16 LYS 11 HG2 0.00 0.00 -0.08 -0.04 1.46 1.35 1fjcA16 LYS 11 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 1fjcA16 LYS 11 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1fjcA16 LYS 11 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1fjcA16 LYS 11 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1fjcA16 LYS 11 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1fjcA16 LYS 12 H 0.01 0.13 0.10 -0.55 8.42 8.10 1fjcA16 LYS 12 HA 0.01 0.18 0.56 -0.75 4.32 4.32 1fjcA16 LYS 12 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1fjcA16 LYS 12 HB3 0.01 0.03 0.11 -0.04 1.79 1.89 1fjcA16 LYS 12 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1fjcA16 LYS 12 HG3 0.01 -0.15 -0.04 -0.04 1.46 1.24 1fjcA16 LYS 12 HD2 0.02 -0.02 -0.28 -0.04 1.69 1.37 1fjcA16 LYS 12 HD3 0.02 0.08 0.01 -0.04 1.68 1.74 1fjcA16 LYS 12 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.88 1fjcA16 LYS 12 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1fjcA16 VAL 13 H 0.01 0.01 -0.91 -0.55 8.24 6.81 1fjcA16 VAL 13 HA 0.02 0.18 0.69 -0.75 4.13 4.27 1fjcA16 VAL 13 HB 0.01 0.07 -0.08 -0.04 2.12 2.07 1fjcA16 VAL 13 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1fjcA16 VAL 13 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 1fjcA16 ARG 14 H 0.00 0.21 -0.25 -0.55 8.46 7.87 1fjcA16 ARG 14 HA 0.00 0.12 0.48 -0.75 4.34 4.19 1fjcA16 ARG 14 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 1fjcA16 ARG 14 HB3 -0.01 0.15 0.18 -0.04 1.80 2.08 1fjcA16 ARG 14 HG2 -0.02 -0.04 -0.25 -0.04 1.67 1.32 1fjcA16 ARG 14 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.57 1fjcA16 ARG 14 HD2 -0.01 0.12 0.05 -0.04 3.22 3.33 1fjcA16 ARG 14 HD3 -0.01 -0.02 -0.38 -0.04 3.22 2.77 1fjcA16 ALA 15 H -0.00 0.16 -0.18 -0.55 8.40 7.83 1fjcA16 ALA 15 HA -0.03 0.08 0.32 -0.75 4.34 3.96 1fjcA16 ALA 15 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1fjcA16 ALA 16 H 0.01 0.10 -0.64 -0.55 8.40 7.32 1fjcA16 ALA 16 HA 0.14 -0.02 0.40 -0.75 4.34 4.11 1fjcA16 ALA 16 HB3 0.07 0.05 0.09 -0.04 1.41 1.57 1fjcA16 ARG 17 H 0.00 0.31 -0.33 -0.55 8.46 7.89 1fjcA16 ARG 17 HA 0.06 -0.01 0.23 -0.75 4.34 3.87 1fjcA16 ARG 17 HB2 0.09 0.06 -0.16 -0.04 1.90 1.86 1fjcA16 ARG 17 HB3 0.06 -0.19 -0.09 -0.04 1.80 1.53 1fjcA16 ARG 17 HG2 0.01 0.25 -0.09 -0.04 1.67 1.79 1fjcA16 ARG 17 HG3 0.04 0.05 -0.04 -0.04 1.67 1.68 1fjcA16 ARG 17 HD2 0.03 -0.09 0.12 -0.04 3.22 3.24 1fjcA16 ARG 17 HD3 0.01 -0.03 0.09 -0.04 3.22 3.25 1fjcA16 THR 18 H -0.29 0.33 -1.05 -0.55 8.28 6.72 1fjcA16 THR 18 HA 0.06 0.07 0.99 -0.75 4.39 4.76 1fjcA16 THR 18 HB -0.06 -0.05 0.05 -0.04 4.32 4.21 1fjcA16 THR 18 HG23 0.09 -0.05 0.02 -0.04 1.22 1.24 1fjcA16 LEU 19 H -0.01 0.67 0.36 -0.55 8.37 8.84 1fjcA16 LEU 19 HA -0.23 0.10 0.70 -0.75 4.35 4.16 1fjcA16 LEU 19 HB2 0.00 -0.02 -0.30 -0.04 1.64 1.27 1fjcA16 LEU 19 HB3 -0.28 0.02 -0.22 -0.04 1.64 1.12 1fjcA16 LEU 19 HG 0.10 -0.01 -0.03 -0.04 1.64 1.66 1fjcA16 LEU 19 HD13 -0.16 -0.00 -0.31 -0.04 0.93 0.42 1fjcA16 LEU 19 HD23 -0.42 -0.02 -0.14 -0.04 0.89 0.27 1fjcA16 LEU 20 H -0.03 1.21 0.22 -0.55 8.37 9.22 1fjcA16 LEU 20 HA -0.34 0.07 0.99 -0.75 4.35 4.31 1fjcA16 LEU 20 HB2 -0.32 0.01 0.11 -0.04 1.64 1.39 1fjcA16 LEU 20 HB3 -0.03 -0.02 0.28 -0.04 1.64 1.84 1fjcA16 LEU 20 HG -0.33 -0.03 -0.03 -0.04 1.64 1.21 1fjcA16 LEU 20 HD13 -0.07 -0.00 -0.30 -0.04 0.93 0.51 1fjcA16 LEU 20 HD23 -0.92 0.05 -0.13 -0.04 0.89 -0.15 1fjcA16 ALA 21 H -0.08 1.07 0.48 -0.55 8.40 9.32 1fjcA16 ALA 21 HA 0.11 0.15 0.75 -0.75 4.34 4.60 1fjcA16 ALA 21 HB3 0.14 0.01 0.03 -0.04 1.41 1.54 1fjcA16 LYS 22 H 0.15 0.94 0.45 -0.55 8.42 9.40 1fjcA16 LYS 22 HA 0.08 0.23 1.02 -0.75 4.32 4.90 1fjcA16 LYS 22 HB2 0.35 0.04 -0.13 -0.04 1.87 2.09 1fjcA16 LYS 22 HB3 0.26 -0.03 0.04 -0.04 1.79 2.03 1fjcA16 LYS 22 HG2 0.06 -0.11 0.14 -0.04 1.46 1.51 1fjcA16 LYS 22 HG3 0.01 0.01 0.00 -0.04 1.46 1.43 1fjcA16 LYS 22 HD2 0.21 0.00 -0.01 -0.04 1.69 1.85 1fjcA16 LYS 22 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1fjcA16 LYS 22 HE2 -0.25 0.00 -0.07 -0.04 2.99 2.63 1fjcA16 LYS 22 HE3 -1.06 -0.00 -0.04 -0.04 2.99 1.85 1fjcA16 ASN 23 H 0.09 0.15 0.20 -0.55 8.53 8.43 1fjcA16 ASN 23 HA 0.08 0.04 0.42 -0.75 4.76 4.55 1fjcA16 ASN 23 HB2 0.09 -0.10 -0.08 -0.04 2.88 2.75 1fjcA16 ASN 23 HB3 0.07 -0.01 0.31 -0.04 2.79 3.12 1fjcA16 ASN 23 HD21 0.04 0.78 0.28 -0.04 7.03 8.09 1fjcA16 ASN 23 HD22 0.03 -0.14 0.09 -0.04 7.74 7.69 1fjcA16 LEU 24 H 0.09 0.35 -0.09 -0.55 8.37 8.16 1fjcA16 LEU 24 HA 0.07 0.14 0.49 -0.75 4.35 4.30 1fjcA16 LEU 24 HB2 0.08 -0.09 -0.04 -0.04 1.64 1.55 1fjcA16 LEU 24 HB3 0.08 -0.28 0.06 -0.04 1.64 1.45 1fjcA16 LEU 24 HG 0.10 0.18 -0.35 -0.04 1.64 1.52 1fjcA16 LEU 24 HD13 0.09 -0.05 -0.65 -0.04 0.93 0.27 1fjcA16 LEU 24 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.77 1fjcA16 SER 25 H 0.09 0.00 0.08 -0.55 8.46 8.08 1fjcA16 SER 25 HA 0.14 0.36 0.73 -0.75 4.49 4.97 1fjcA16 SER 25 HB2 0.07 0.16 0.16 -0.04 3.95 4.30 1fjcA16 SER 25 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 1fjcA16 PHE 26 H 0.26 0.16 0.17 -0.55 8.34 8.37 1fjcA16 PHE 26 HA 0.01 0.13 0.74 -0.75 4.62 4.75 1fjcA16 PHE 26 HB2 0.01 0.00 0.11 -0.04 3.15 3.23 1fjcA16 PHE 26 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 1fjcA16 PHE 26 HD2 0.01 -0.03 -0.32 -0.04 7.28 6.90 1fjcA16 PHE 26 HE2 0.01 0.00 -0.14 -0.04 7.38 7.22 1fjcA16 PHE 26 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1fjcA16 ASN 27 H 0.13 -0.14 0.05 -0.55 8.53 8.03 1fjcA16 ASN 27 HA 0.05 0.26 0.88 -0.75 4.76 5.20 1fjcA16 ASN 27 HB2 0.08 0.03 -0.06 -0.04 2.88 2.89 1fjcA16 ASN 27 HB3 0.06 -0.05 0.04 -0.04 2.79 2.80 1fjcA16 ASN 27 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.98 1fjcA16 ASN 27 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1fjcA16 ILE 28 H 0.07 -0.18 -0.00 -0.55 8.25 7.59 1fjcA16 ILE 28 HA 0.03 -0.02 0.38 -0.75 4.18 3.82 1fjcA16 ILE 28 HB 0.04 0.01 0.13 -0.04 1.89 2.03 1fjcA16 ILE 28 HG12 0.06 0.06 -0.26 -0.04 1.49 1.30 1fjcA16 ILE 28 HG13 0.04 -0.07 -0.01 -0.04 1.21 1.13 1fjcA16 ILE 28 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.91 1fjcA16 ILE 28 HD13 0.03 0.02 -0.07 -0.04 0.88 0.81 1fjcA16 THR 29 H 0.03 -0.02 0.23 -0.55 8.28 7.97 1fjcA16 THR 29 HA 0.02 0.31 0.83 -0.75 4.39 4.79 1fjcA16 THR 29 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 1fjcA16 THR 29 HG23 0.01 0.09 -0.16 -0.04 1.22 1.13 1fjcA16 GLU 30 H 0.02 0.26 0.11 -0.55 8.60 8.45 1fjcA16 GLU 30 HA 0.06 0.10 0.23 -0.75 4.29 3.92 1fjcA16 GLU 30 HB2 0.02 0.18 0.13 -0.04 2.09 2.38 1fjcA16 GLU 30 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1fjcA16 GLU 30 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.13 1fjcA16 GLU 30 HG3 0.02 -0.08 0.16 -0.04 2.34 2.40 1fjcA16 ASP 31 H 0.02 -0.02 -0.66 -0.55 8.40 7.19 1fjcA16 ASP 31 HA 0.01 0.16 0.36 -0.75 4.63 4.41 1fjcA16 ASP 31 HB2 0.01 -0.14 0.09 -0.04 2.71 2.64 1fjcA16 ASP 31 HB3 0.01 0.10 -0.01 -0.04 2.70 2.75 1fjcA16 GLU 32 H 0.02 0.08 -0.03 -0.55 8.60 8.12 1fjcA16 GLU 32 HA -0.01 0.13 0.45 -0.75 4.29 4.11 1fjcA16 GLU 32 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1fjcA16 GLU 32 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 1fjcA16 GLU 32 HG2 0.02 -0.35 0.26 -0.04 2.34 2.23 1fjcA16 GLU 32 HG3 0.02 0.03 0.10 -0.04 2.34 2.44 1fjcA16 LEU 33 H 0.05 0.51 -0.23 -0.55 8.37 8.15 1fjcA16 LEU 33 HA 0.06 0.06 0.30 -0.75 4.35 4.02 1fjcA16 LEU 33 HB2 0.12 -0.04 -0.03 -0.04 1.64 1.66 1fjcA16 LEU 33 HB3 0.32 0.02 -0.08 -0.04 1.64 1.86 1fjcA16 LEU 33 HG 0.11 -0.10 -0.18 -0.04 1.64 1.43 1fjcA16 LEU 33 HD13 0.08 -0.01 -0.46 -0.04 0.93 0.50 1fjcA16 LEU 33 HD23 0.31 0.02 -0.16 -0.04 0.89 1.01 1fjcA16 LYS 34 H 0.04 0.29 -0.67 -0.55 8.42 7.53 1fjcA16 LYS 34 HA 0.06 0.06 0.33 -0.75 4.32 4.01 1fjcA16 LYS 34 HB2 0.02 -0.10 0.05 -0.04 1.87 1.79 1fjcA16 LYS 34 HB3 0.02 0.03 0.27 -0.04 1.79 2.06 1fjcA16 LYS 34 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 1fjcA16 LYS 34 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 1fjcA16 LYS 34 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1fjcA16 LYS 34 HD3 0.00 -0.08 -0.06 -0.04 1.68 1.50 1fjcA16 LYS 34 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1fjcA16 LYS 34 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1fjcA16 GLU 35 H -0.01 0.29 -0.29 -0.55 8.60 8.03 1fjcA16 GLU 35 HA -0.02 0.06 0.43 -0.75 4.29 4.01 1fjcA16 GLU 35 HB2 -0.02 0.12 0.22 -0.04 2.09 2.37 1fjcA16 GLU 35 HB3 -0.05 0.01 0.02 -0.04 1.99 1.92 1fjcA16 GLU 35 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1fjcA16 GLU 35 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1fjcA16 VAL 36 H -0.14 0.38 -0.31 -0.55 8.24 7.62 1fjcA16 VAL 36 HA -0.18 0.11 0.56 -0.75 4.13 3.87 1fjcA16 VAL 36 HB -0.60 0.01 0.08 -0.04 2.12 1.57 1fjcA16 VAL 36 HG13 -0.97 -0.01 -0.19 -0.04 0.97 -0.24 1fjcA16 VAL 36 HG23 -0.18 -0.03 -0.11 -0.04 0.95 0.58 1fjcA16 PHE 37 H -0.18 0.54 -0.20 -0.55 8.34 7.94 1fjcA16 PHE 37 HA 0.10 0.08 0.55 -0.75 4.62 4.60 1fjcA16 PHE 37 HB2 -0.11 0.30 0.10 -0.04 3.15 3.40 1fjcA16 PHE 37 HB3 -0.37 -0.15 0.07 -0.04 3.06 2.57 1fjcA16 PHE 37 HD2 0.20 0.03 -0.07 -0.04 7.28 7.40 1fjcA16 PHE 37 HE2 0.12 -0.01 -0.17 -0.04 7.38 7.28 1fjcA16 PHE 37 HZ 0.10 0.01 -0.17 -0.04 7.32 7.21 1fjcA16 GLU 38 H 0.03 0.32 -0.93 -0.55 8.60 7.47 1fjcA16 GLU 38 HA 0.02 0.14 0.32 -0.75 4.29 4.01 1fjcA16 GLU 38 HB2 0.01 0.16 -0.03 -0.04 2.09 2.18 1fjcA16 GLU 38 HB3 0.03 -0.06 -0.09 -0.04 1.99 1.83 1fjcA16 GLU 38 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1fjcA16 GLU 38 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 1fjcA16 ASP 39 H 0.13 0.01 -0.76 -0.55 8.40 7.23 1fjcA16 ASP 39 HA 0.08 0.15 0.61 -0.75 4.63 4.71 1fjcA16 ASP 39 HB2 0.14 0.02 -0.02 -0.04 2.71 2.81 1fjcA16 ASP 39 HB3 0.30 -0.02 -0.07 -0.04 2.70 2.86 1fjcA16 ALA 40 H -0.07 0.57 -0.31 -0.55 8.40 8.04 1fjcA16 ALA 40 HA -0.06 -0.19 0.79 -0.75 4.34 4.12 1fjcA16 ALA 40 HB3 -1.46 -0.02 -0.10 -0.04 1.41 -0.22 1fjcA16 LEU 41 H -0.25 0.97 0.64 -0.55 8.37 9.19 1fjcA16 LEU 41 HA -0.05 0.14 0.75 -0.75 4.35 4.43 1fjcA16 LEU 41 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 1fjcA16 LEU 41 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 1fjcA16 LEU 41 HG -0.03 -0.14 -0.33 -0.04 1.64 1.10 1fjcA16 LEU 41 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 1fjcA16 LEU 41 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.64 1fjcA16 GLU 42 H -0.18 0.36 0.34 -0.55 8.60 8.57 1fjcA16 GLU 42 HA -0.06 0.09 0.38 -0.75 4.29 3.96 1fjcA16 GLU 42 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 1fjcA16 GLU 42 HB3 -0.04 0.26 -0.39 -0.04 1.99 1.78 1fjcA16 GLU 42 HG2 -0.06 -0.07 -0.10 -0.04 2.34 2.07 1fjcA16 GLU 42 HG3 -0.04 -0.01 -0.34 -0.04 2.34 1.91 1fjcA16 ILE 43 H -0.01 0.18 0.17 -0.55 8.25 8.04 1fjcA16 ILE 43 HA -0.03 0.25 1.12 -0.75 4.18 4.76 1fjcA16 ILE 43 HB 0.06 -0.10 -0.04 -0.04 1.89 1.78 1fjcA16 ILE 43 HG12 0.13 -0.01 -0.12 -0.04 1.49 1.45 1fjcA16 ILE 43 HG13 -0.20 -0.00 0.03 -0.04 1.21 1.00 1fjcA16 ILE 43 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 1fjcA16 ILE 43 HD13 0.02 -0.04 -0.47 -0.04 0.88 0.36 1fjcA16 ARG 44 H 0.07 1.09 0.44 -0.55 8.46 9.51 1fjcA16 ARG 44 HA 0.03 0.15 0.93 -0.75 4.34 4.70 1fjcA16 ARG 44 HB2 0.14 -0.02 0.13 -0.04 1.90 2.11 1fjcA16 ARG 44 HB3 0.09 0.08 0.09 -0.04 1.80 2.02 1fjcA16 ARG 44 HG2 0.00 -0.00 0.06 -0.04 1.67 1.69 1fjcA16 ARG 44 HG3 -0.00 0.01 -0.24 -0.04 1.67 1.40 1fjcA16 ARG 44 HD2 -0.08 0.02 -0.07 -0.04 3.22 3.05 1fjcA16 ARG 44 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.05 1fjcA16 LEU 45 H 0.04 0.15 0.22 -0.55 8.37 8.23 1fjcA16 LEU 45 HA 0.04 0.26 1.00 -0.75 4.35 4.90 1fjcA16 LEU 45 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1fjcA16 LEU 45 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 1fjcA16 LEU 45 HG 0.03 -0.10 -0.06 -0.04 1.64 1.47 1fjcA16 LEU 45 HD13 -0.00 0.07 0.02 -0.04 0.93 0.98 1fjcA16 LEU 45 HD23 0.01 0.07 0.13 -0.04 0.89 1.05 1fjcA16 VAL 46 H 0.01 0.76 0.35 -0.55 8.24 8.81 1fjcA16 VAL 46 HA 0.01 0.04 0.65 -0.75 4.13 4.08 1fjcA16 VAL 46 HB 0.00 -0.12 -0.51 -0.04 2.12 1.45 1fjcA16 VAL 46 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1fjcA16 VAL 46 HG23 0.14 -0.02 -0.36 -0.04 0.95 0.67 1fjcA16 SER 47 H -0.02 0.12 0.07 -0.55 8.46 8.08 1fjcA16 SER 47 HA -0.08 -0.05 1.02 -0.75 4.49 4.62 1fjcA16 SER 47 HB2 -0.08 -0.23 0.01 -0.04 3.95 3.61 1fjcA16 SER 47 HB3 -0.17 0.06 -0.28 -0.04 3.93 3.49 1fjcA16 GLN 48 H -0.06 0.54 0.15 -0.55 8.47 8.55 1fjcA16 GLN 48 HA -0.01 0.25 0.78 -0.75 4.36 4.62 1fjcA16 GLN 48 HB2 -0.00 0.07 0.00 -0.04 2.15 2.18 1fjcA16 GLN 48 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1fjcA16 GLN 48 HG2 -0.00 0.00 0.14 -0.04 2.40 2.50 1fjcA16 GLN 48 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1fjcA16 GLN 48 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 1fjcA16 GLN 48 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1fjcA16 ASP 49 H -0.02 0.11 -0.43 -0.55 8.40 7.52 1fjcA16 ASP 49 HA -0.01 0.01 0.28 -0.75 4.63 4.15 1fjcA16 ASP 49 HB2 -0.01 -0.03 -0.71 -0.04 2.71 1.92 1fjcA16 ASP 49 HB3 -0.01 0.09 0.15 -0.04 2.70 2.90 1fjcA16 GLY 50 H -0.03 -0.25 -0.67 -0.55 8.43 6.93 1fjcA16 GLY 50 HA2 -0.02 0.01 0.22 -0.51 4.01 3.71 1fjcA16 GLY 50 HA3 -0.01 0.17 0.45 -0.51 4.01 4.11 1fjcA16 LYS 51 H -0.06 -0.16 -0.03 -0.55 8.42 7.62 1fjcA16 LYS 51 HA -0.07 0.06 0.43 -0.75 4.32 3.98 1fjcA16 LYS 51 HB2 0.01 0.32 0.20 -0.04 1.87 2.36 1fjcA16 LYS 51 HB3 -0.01 -0.09 -0.25 -0.04 1.79 1.40 1fjcA16 LYS 51 HG2 0.07 0.02 -0.12 -0.04 1.46 1.39 1fjcA16 LYS 51 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.31 1fjcA16 LYS 51 HD2 0.12 -0.03 0.05 -0.04 1.69 1.79 1fjcA16 LYS 51 HD3 0.06 0.03 0.03 -0.04 1.68 1.76 1fjcA16 LYS 51 HE2 0.14 0.00 -0.02 -0.04 2.99 3.07 1fjcA16 LYS 51 HE3 0.23 -0.00 -0.00 -0.04 2.99 3.18 1fjcA16 SER 52 H -0.33 0.18 0.14 -0.55 8.46 7.91 1fjcA16 SER 52 HA -0.39 -0.07 0.44 -0.75 4.49 3.71 1fjcA16 SER 52 HB2 -0.79 0.02 0.25 -0.04 3.95 3.40 1fjcA16 SER 52 HB3 -3.68 0.05 0.10 -0.04 3.93 0.36 1fjcA16 LYS 53 H -0.21 0.04 0.42 -0.55 8.42 8.11 1fjcA16 LYS 53 HA 0.07 0.26 0.87 -0.75 4.32 4.77 1fjcA16 LYS 53 HB2 -0.05 -0.13 -0.27 -0.04 1.87 1.38 1fjcA16 LYS 53 HB3 -0.02 0.08 -0.01 -0.04 1.79 1.79 1fjcA16 LYS 53 HG2 0.06 0.03 0.13 -0.04 1.46 1.64 1fjcA16 LYS 53 HG3 0.02 -0.00 -0.09 -0.04 1.46 1.34 1fjcA16 LYS 53 HD2 -0.01 0.08 -0.13 -0.04 1.69 1.59 1fjcA16 LYS 53 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1fjcA16 LYS 53 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1fjcA16 LYS 53 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1fjcA16 GLY 54 H -0.08 -0.09 0.21 -0.55 8.43 7.93 1fjcA16 GLY 54 HA2 0.07 0.12 0.22 -0.51 4.01 3.91 1fjcA16 GLY 54 HA3 0.11 0.16 0.47 -0.51 4.01 4.24 1fjcA16 ILE 55 H -0.01 0.28 0.23 -0.55 8.25 8.20 1fjcA16 ILE 55 HA 0.02 0.39 1.06 -0.75 4.18 4.90 1fjcA16 ILE 55 HB -0.01 -0.11 -0.04 -0.04 1.89 1.69 1fjcA16 ILE 55 HG12 -0.00 -0.18 -0.35 -0.04 1.49 0.91 1fjcA16 ILE 55 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.04 1fjcA16 ILE 55 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 1fjcA16 ILE 55 HD13 0.01 0.08 -0.12 -0.04 0.88 0.81 1fjcA16 ALA 56 H -0.02 0.73 0.33 -0.55 8.40 8.90 1fjcA16 ALA 56 HA 0.05 -0.09 0.63 -0.75 4.34 4.18 1fjcA16 ALA 56 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 1fjcA16 TYR 57 H 0.15 0.16 -0.02 -0.55 8.29 8.03 1fjcA16 TYR 57 HA -0.03 0.15 0.80 -0.75 4.56 4.73 1fjcA16 TYR 57 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.03 1fjcA16 TYR 57 HB3 -0.04 0.02 -0.03 -0.04 2.98 2.90 1fjcA16 TYR 57 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.03 1fjcA16 TYR 57 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 1fjcA16 ILE 58 H 0.04 0.70 0.47 -0.55 8.25 8.91 1fjcA16 ILE 58 HA -0.13 0.18 1.12 -0.75 4.18 4.59 1fjcA16 ILE 58 HB 0.03 -0.11 0.06 -0.04 1.89 1.83 1fjcA16 ILE 58 HG12 -0.14 0.22 -0.02 -0.04 1.49 1.51 1fjcA16 ILE 58 HG13 -0.49 -0.04 -0.21 -0.04 1.21 0.43 1fjcA16 ILE 58 HG23 -0.85 -0.00 -0.06 -0.04 0.93 -0.02 1fjcA16 ILE 58 HD13 -0.09 0.02 -0.53 -0.04 0.88 0.24 1fjcA16 GLU 59 H -0.21 0.67 0.37 -0.55 8.60 8.88 1fjcA16 GLU 59 HA 0.09 0.22 1.13 -0.75 4.29 4.97 1fjcA16 GLU 59 HB2 -0.06 -0.10 0.19 -0.04 2.09 2.08 1fjcA16 GLU 59 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1fjcA16 GLU 59 HG2 0.02 -0.10 -0.83 -0.04 2.34 1.39 1fjcA16 GLU 59 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.11 1fjcA16 PHE 60 H 0.41 0.90 0.38 -0.55 8.34 9.47 1fjcA16 PHE 60 HA 0.01 -0.10 0.99 -0.75 4.62 4.76 1fjcA16 PHE 60 HB2 0.02 0.09 0.10 -0.04 3.15 3.32 1fjcA16 PHE 60 HB3 0.04 -0.08 0.10 -0.04 3.06 3.07 1fjcA16 PHE 60 HD2 -0.01 0.09 -0.37 -0.04 7.28 6.95 1fjcA16 PHE 60 HE2 -0.05 0.00 -0.18 -0.04 7.38 7.11 1fjcA16 PHE 60 HZ -0.43 0.03 -0.14 -0.04 7.32 6.74 1fjcA16 LYS 61 H 0.17 0.27 0.22 -0.55 8.42 8.52 1fjcA16 LYS 61 HA 0.05 0.11 0.43 -0.75 4.32 4.16 1fjcA16 LYS 61 HB2 0.06 0.12 0.11 -0.04 1.87 2.11 1fjcA16 LYS 61 HB3 0.09 -0.05 0.13 -0.04 1.79 1.92 1fjcA16 LYS 61 HG2 0.04 0.03 0.03 -0.04 1.46 1.51 1fjcA16 LYS 61 HG3 0.05 -0.06 -0.07 -0.04 1.46 1.34 1fjcA16 LYS 61 HD2 0.03 0.00 0.20 -0.04 1.69 1.88 1fjcA16 LYS 61 HD3 0.03 0.04 0.06 -0.04 1.68 1.76 1fjcA16 LYS 61 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1fjcA16 LYS 61 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1fjcA16 SER 62 H 0.16 0.04 -0.13 -0.55 8.46 7.99 1fjcA16 SER 62 HA 0.06 0.23 0.53 -0.75 4.49 4.56 1fjcA16 SER 62 HB2 0.06 -0.23 -0.04 -0.04 3.95 3.70 1fjcA16 SER 62 HB3 0.05 0.10 0.14 -0.04 3.93 4.17 1fjcA16 GLU 63 H 0.06 0.26 0.09 -0.55 8.60 8.47 1fjcA16 GLU 63 HA 0.17 0.27 0.27 -0.75 4.29 4.25 1fjcA16 GLU 63 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 1fjcA16 GLU 63 HB3 0.07 0.07 -0.03 -0.04 1.99 2.06 1fjcA16 GLU 63 HG2 0.14 0.06 -0.07 -0.04 2.34 2.43 1fjcA16 GLU 63 HG3 0.09 -0.07 -0.52 -0.04 2.34 1.80 1fjcA16 ALA 64 H 0.04 0.10 -0.24 -0.55 8.40 7.75 1fjcA16 ALA 64 HA -0.02 0.10 0.38 -0.75 4.34 4.05 1fjcA16 ALA 64 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1fjcA16 ASP 65 H 0.06 0.09 -0.36 -0.55 8.40 7.64 1fjcA16 ASP 65 HA 0.09 0.11 0.44 -0.75 4.63 4.52 1fjcA16 ASP 65 HB2 0.17 -0.11 0.25 -0.04 2.71 2.98 1fjcA16 ASP 65 HB3 0.36 0.09 0.04 -0.04 2.70 3.16 1fjcA16 ALA 66 H -0.03 0.55 0.02 -0.55 8.40 8.39 1fjcA16 ALA 66 HA -2.91 0.01 0.28 -0.75 4.34 0.96 1fjcA16 ALA 66 HB3 -0.21 0.03 -0.11 -0.04 1.41 1.08 1fjcA16 GLU 67 H -0.08 0.64 -0.31 -0.55 8.60 8.31 1fjcA16 GLU 67 HA -0.32 0.03 0.48 -0.75 4.29 3.72 1fjcA16 GLU 67 HB2 -0.26 -0.03 0.07 -0.04 2.09 1.83 1fjcA16 GLU 67 HB3 -0.10 0.00 0.19 -0.04 1.99 2.05 1fjcA16 GLU 67 HG2 -0.13 0.02 -0.34 -0.04 2.34 1.84 1fjcA16 GLU 67 HG3 -0.26 -0.03 -0.02 -0.04 2.34 1.98 1fjcA16 LYS 68 H -0.07 0.71 -0.01 -0.55 8.42 8.50 1fjcA16 LYS 68 HA -0.04 0.00 0.40 -0.75 4.32 3.93 1fjcA16 LYS 68 HB2 -0.01 0.04 0.22 -0.04 1.87 2.08 1fjcA16 LYS 68 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 1fjcA16 LYS 68 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 1fjcA16 LYS 68 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.32 1fjcA16 LYS 68 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 1fjcA16 LYS 68 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1fjcA16 LYS 68 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 1fjcA16 LYS 68 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1fjcA16 ASN 69 H -0.05 0.59 -0.24 -0.55 8.53 8.29 1fjcA16 ASN 69 HA 0.11 0.06 0.40 -0.75 4.76 4.57 1fjcA16 ASN 69 HB2 0.06 0.34 0.12 -0.04 2.88 3.35 1fjcA16 ASN 69 HB3 0.46 -0.03 -0.12 -0.04 2.79 3.06 1fjcA16 ASN 69 HD21 0.24 -0.04 -0.00 -0.04 7.03 7.19 1fjcA16 ASN 69 HD22 0.52 0.02 -0.03 -0.04 7.74 8.22 1fjcA16 LEU 70 H -0.13 0.46 -0.27 -0.55 8.37 7.89 1fjcA16 LEU 70 HA 0.11 -0.09 0.33 -0.75 4.35 3.95 1fjcA16 LEU 70 HB2 -0.01 0.01 0.14 -0.04 1.64 1.75 1fjcA16 LEU 70 HB3 -0.13 0.05 0.28 -0.04 1.64 1.81 1fjcA16 LEU 70 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 1fjcA16 LEU 70 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.91 1fjcA16 LEU 70 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.58 1fjcA16 GLU 71 H -0.05 0.52 -0.40 -0.55 8.60 8.13 1fjcA16 GLU 71 HA -0.04 0.09 0.61 -0.75 4.29 4.20 1fjcA16 GLU 71 HB2 -0.07 0.22 0.14 -0.04 2.09 2.34 1fjcA16 GLU 71 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.84 1fjcA16 GLU 71 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.20 1fjcA16 GLU 71 HG3 -0.11 -0.05 -0.03 -0.04 2.34 2.12 1fjcA16 GLU 72 H -0.00 0.64 0.06 -0.55 8.60 8.75 1fjcA16 GLU 72 HA 0.00 -0.04 0.37 -0.75 4.29 3.87 1fjcA16 GLU 72 HB2 0.01 -0.01 0.20 -0.04 2.09 2.26 1fjcA16 GLU 72 HB3 0.04 -0.06 0.15 -0.04 1.99 2.07 1fjcA16 GLU 72 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.24 1fjcA16 GLU 72 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.25 1fjcA16 LYS 73 H 0.04 0.36 -0.62 -0.55 8.42 7.65 1fjcA16 LYS 73 HA 0.01 0.11 0.85 -0.75 4.32 4.53 1fjcA16 LYS 73 HB2 0.10 0.28 0.05 -0.04 1.87 2.26 1fjcA16 LYS 73 HB3 0.03 -0.11 -0.12 -0.04 1.79 1.54 1fjcA16 LYS 73 HG2 -0.05 -0.09 -0.06 -0.04 1.46 1.22 1fjcA16 LYS 73 HG3 0.00 0.07 -0.12 -0.04 1.46 1.38 1fjcA16 LYS 73 HD2 0.11 -0.03 -0.06 -0.04 1.69 1.66 1fjcA16 LYS 73 HD3 -0.06 0.13 -0.03 -0.04 1.68 1.68 1fjcA16 LYS 73 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 1fjcA16 LYS 73 HE3 0.07 -0.07 -0.06 -0.04 2.99 2.89 1fjcA16 GLN 74 H 0.08 0.16 0.00 -0.55 8.47 8.16 1fjcA16 GLN 74 HA 0.04 -0.10 0.45 -0.75 4.36 4.00 1fjcA16 GLN 74 HB2 -0.01 0.32 0.24 -0.04 2.15 2.67 1fjcA16 GLN 74 HB3 -0.00 0.11 -0.13 -0.04 2.02 1.95 1fjcA16 GLN 74 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.34 1fjcA16 GLN 74 HG3 -0.02 0.00 -0.08 -0.04 2.39 2.25 1fjcA16 GLN 74 HE21 -0.07 -0.02 0.06 -0.04 6.97 6.90 1fjcA16 GLN 74 HE22 -0.12 0.02 0.11 -0.04 7.69 7.66 1fjcA16 GLY 75 H 0.05 0.13 0.01 -0.55 8.43 8.07 1fjcA16 GLY 75 HA2 0.02 0.04 0.08 -0.51 4.01 3.65 1fjcA16 GLY 75 HA3 0.01 0.18 0.86 -0.51 4.01 4.54 1fjcA16 ALA 76 H -0.01 0.45 -0.28 -0.55 8.40 8.01 1fjcA16 ALA 76 HA -0.03 0.01 0.33 -0.75 4.34 3.89 1fjcA16 ALA 76 HB3 -0.07 0.03 -0.12 -0.04 1.41 1.21 1fjcA16 GLU 77 H -0.02 0.10 0.05 -0.55 8.60 8.19 1fjcA16 GLU 77 HA -0.01 0.07 0.24 -0.75 4.29 3.84 1fjcA16 GLU 77 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 1fjcA16 GLU 77 HB3 -0.01 -0.03 0.22 -0.04 1.99 2.13 1fjcA16 GLU 77 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 1fjcA16 GLU 77 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.30 1fjcA16 ILE 78 H -0.00 0.96 0.61 -0.55 8.25 9.26 1fjcA16 ILE 78 HA -0.01 0.06 0.84 -0.75 4.18 4.32 1fjcA16 ILE 78 HB -0.00 0.11 0.01 -0.04 1.89 1.97 1fjcA16 ILE 78 HG12 -0.04 0.00 -0.35 -0.04 1.49 1.06 1fjcA16 ILE 78 HG13 -0.03 0.00 -1.17 -0.04 1.21 -0.03 1fjcA16 ILE 78 HG23 -0.01 -0.06 0.06 -0.04 0.93 0.88 1fjcA16 ILE 78 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1fjcA16 ASP 79 H 0.01 0.10 0.14 -0.55 8.40 8.10 1fjcA16 ASP 79 HA 0.02 -0.07 0.32 -0.75 4.63 4.15 1fjcA16 ASP 79 HB2 0.04 -0.20 -0.04 -0.04 2.71 2.47 1fjcA16 ASP 79 HB3 0.03 0.32 -0.42 -0.04 2.70 2.59 1fjcA16 GLY 80 H 0.00 -0.04 -0.61 -0.55 8.43 7.24 1fjcA16 GLY 80 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 1fjcA16 GLY 80 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.84 1fjcA16 ARG 81 H 0.01 0.84 -0.12 -0.55 8.46 8.63 1fjcA16 ARG 81 HA 0.01 -0.05 0.36 -0.75 4.34 3.91 1fjcA16 ARG 81 HB2 0.01 -0.11 0.14 -0.04 1.90 1.90 1fjcA16 ARG 81 HB3 0.01 0.21 -0.21 -0.04 1.80 1.77 1fjcA16 ARG 81 HG2 0.02 0.18 -0.32 -0.04 1.67 1.52 1fjcA16 ARG 81 HG3 0.03 0.02 -0.49 -0.04 1.67 1.18 1fjcA16 ARG 81 HD2 0.04 0.39 -0.06 -0.04 3.22 3.55 1fjcA16 ARG 81 HD3 0.03 -0.11 -0.02 -0.04 3.22 3.07 1fjcA16 SER 82 H 0.01 0.09 0.12 -0.55 8.46 8.13 1fjcA16 SER 82 HA 0.01 0.42 0.57 -0.75 4.49 4.73 1fjcA16 SER 82 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1fjcA16 SER 82 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 1fjcA16 VAL 83 H 0.02 1.13 0.48 -0.55 8.24 9.32 1fjcA16 VAL 83 HA 0.06 0.27 0.51 -0.75 4.13 4.21 1fjcA16 VAL 83 HB 0.06 -0.06 0.03 -0.04 2.12 2.10 1fjcA16 VAL 83 HG13 0.05 -0.09 0.05 -0.04 0.97 0.94 1fjcA16 VAL 83 HG23 0.16 0.00 -0.11 -0.04 0.95 0.96 1fjcA16 SER 84 H 0.08 0.53 0.10 -0.55 8.46 8.63 1fjcA16 SER 84 HA -0.03 0.09 0.60 -0.75 4.49 4.40 1fjcA16 SER 84 HB2 0.17 -0.12 0.01 -0.04 3.95 3.97 1fjcA16 SER 84 HB3 -0.08 0.02 0.00 -0.04 3.93 3.84 1fjcA16 LEU 85 H -0.09 0.19 0.19 -0.55 8.37 8.11 1fjcA16 LEU 85 HA 0.06 0.15 0.80 -0.75 4.35 4.61 1fjcA16 LEU 85 HB2 -0.01 0.06 0.25 -0.04 1.64 1.91 1fjcA16 LEU 85 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 1fjcA16 LEU 85 HG 0.12 0.00 -0.10 -0.04 1.64 1.62 1fjcA16 LEU 85 HD13 0.20 0.06 0.12 -0.04 0.93 1.27 1fjcA16 LEU 85 HD23 0.39 0.01 -0.19 -0.04 0.89 1.05 1fjcA16 TYR 86 H 0.12 1.11 0.31 -0.55 8.29 9.28 1fjcA16 TYR 86 HA 0.03 0.12 0.95 -0.75 4.56 4.91 1fjcA16 TYR 86 HB2 -0.05 0.18 0.28 -0.04 3.06 3.42 1fjcA16 TYR 86 HB3 -0.03 0.03 0.20 -0.04 2.98 3.14 1fjcA16 TYR 86 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.08 1fjcA16 TYR 86 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 1fjcA16 TYR 87 H 0.18 0.20 0.06 -0.55 8.29 8.18 1fjcA16 TYR 87 HA -0.02 0.08 0.50 -0.75 4.56 4.37 1fjcA16 TYR 87 HB2 -0.04 0.07 0.18 -0.04 3.06 3.23 1fjcA16 TYR 87 HB3 -0.01 -0.17 0.13 -0.04 2.98 2.89 1fjcA16 TYR 87 HD2 -0.07 -0.20 0.05 -0.04 7.15 6.89 1fjcA16 TYR 87 HE2 -0.18 -0.04 -0.18 -0.04 6.85 6.41 1fjcA16 THR 88 H -0.17 0.24 0.29 -0.55 8.28 8.09 1fjcA16 THR 88 HA 0.06 0.08 0.54 -0.75 4.39 4.31 1fjcA16 THR 88 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 1fjcA16 THR 88 HG23 0.03 0.06 0.09 -0.04 1.22 1.36 1fjcA16 GLY 89 H 0.25 -0.00 0.16 -0.55 8.43 8.29 1fjcA16 GLY 89 HA2 0.06 0.20 0.73 -0.51 4.01 4.50 1fjcA16 GLY 89 HA3 0.15 0.02 0.16 -0.51 4.01 3.83 1fjcA16 GLU 90 H 0.12 -0.03 -0.06 -0.55 8.60 8.08 1fjcA16 GLU 90 HA 0.06 -0.01 0.27 -0.75 4.29 3.85 1fjcA16 GLU 90 HB2 0.04 -0.05 -0.46 -0.04 2.09 1.59 1fjcA16 GLU 90 HB3 0.04 0.20 0.30 -0.04 1.99 2.48 1fjcA16 GLU 90 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 1fjcA16 GLU 90 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 1fjcA16 LYS 91 H 0.05 -0.01 0.05 -0.55 8.42 7.96 1fjcA16 LYS 91 HA 0.00 0.22 0.70 -0.75 4.32 4.48 1fjcA16 LYS 91 HB2 -0.03 -0.08 -0.01 -0.04 1.87 1.71 1fjcA16 LYS 91 HB3 -0.10 0.03 0.02 -0.04 1.79 1.69 1fjcA16 LYS 91 HG2 -0.04 0.05 0.10 -0.04 1.46 1.53 1fjcA16 LYS 91 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1fjcA16 LYS 91 HD2 -0.13 -0.02 -0.04 -0.04 1.69 1.47 1fjcA16 LYS 91 HD3 -0.12 0.01 -0.12 -0.04 1.68 1.40 1fjcA16 LYS 91 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 1fjcA16 LYS 91 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.91 1fjcA16 GLY 92 H 0.00 0.04 0.10 -0.55 8.43 8.02 1fjcA16 GLY 92 HA2 -0.01 0.13 0.30 -0.51 4.01 3.92 1fjcA16 GLY 92 HA3 -0.02 0.11 0.34 -0.51 4.01 3.92 1fjcA16 GLY 93 H -0.00 0.24 0.03 -0.55 8.43 8.15 1fjcA16 GLY 93 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1fjcA16 GLY 93 HA3 0.02 0.17 0.85 -0.51 4.01 4.54 1fjcA16 THR 94 H 0.02 0.03 -0.48 -0.55 8.28 7.31 1fjcA16 THR 94 HA 0.02 0.17 0.61 -0.75 4.39 4.44 1fjcA16 THR 94 HB 0.03 -0.00 -0.02 -0.04 4.32 4.29 1fjcA16 THR 94 HG23 0.02 0.00 -0.16 -0.04 1.22 1.05 1fjcA16 ARG 95 H 0.01 0.06 0.08 -0.55 8.46 8.05 1fjcA16 ARG 95 HA 0.01 0.02 0.31 -0.75 4.34 3.92 1fjcA16 ARG 95 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1fjcA16 ARG 95 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1fjcA16 ARG 95 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 1fjcA16 ARG 95 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1fjcA16 ARG 95 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1fjcA16 ARG 95 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1fjcA16 GLY 96 H 0.00 0.21 0.07 -0.55 8.43 8.16 1fjcA16 GLY 96 HA2 0.00 0.16 0.40 -0.51 4.01 4.07 1fjcA16 GLY 96 HA3 0.00 0.08 0.14 -0.51 4.01 3.72