============================================================================= 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 80.532 11.128 -14.521 -99.200 -91.000 PHE 26 1.000 57.800 -8.156 -1.073 -99.200 -91.000 PHE 37 1.000 75.456 -6.035 -1.518 -99.200 -91.000 TYR 57 0.840 70.160 3.065 5.056 -99.200 -91.000 PHE 60 1.000 79.743 -2.418 0.174 -99.200 -91.000 TYR 86 0.840 70.662 2.533 -7.152 -99.200 -91.000 TYR 87 0.840 78.163 4.977 -4.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjcA17 SER 1 HA -0.02 -0.02 0.19 -0.75 4.49 3.89 1fjcA17 SER 1 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 1fjcA17 SER 1 HB3 0.08 -0.02 -0.09 -0.04 3.93 3.86 1fjcA17 HIS 2 H 0.10 0.27 0.12 -0.55 8.41 8.36 1fjcA17 HIS 2 HA 0.01 0.10 0.74 -0.75 4.63 4.73 1fjcA17 HIS 2 HB2 0.02 -0.08 -0.24 -0.04 3.26 2.92 1fjcA17 HIS 2 HB3 0.01 0.03 -0.09 -0.04 3.20 3.11 1fjcA17 HIS 2 HD2 0.00 -0.16 0.15 -0.04 6.97 6.92 1fjcA17 HIS 2 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 1fjcA17 MET 3 H 0.28 0.13 0.11 -0.55 8.47 8.45 1fjcA17 MET 3 HA 0.05 0.18 0.82 -0.75 4.52 4.81 1fjcA17 MET 3 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 1fjcA17 MET 3 HB3 0.04 -0.11 0.14 -0.04 2.03 2.06 1fjcA17 MET 3 HG2 0.05 -0.03 -0.48 -0.04 2.63 2.13 1fjcA17 MET 3 HG3 0.03 0.02 -0.07 -0.04 2.56 2.50 1fjcA17 MET 3 HE3 0.02 0.02 -0.12 -0.04 2.10 1.98 1fjcA17 LEU 4 H 0.02 0.08 0.11 -0.55 8.37 8.02 1fjcA17 LEU 4 HA -0.00 -0.02 0.41 -0.75 4.35 3.99 1fjcA17 LEU 4 HB2 0.02 -0.10 -0.29 -0.04 1.64 1.22 1fjcA17 LEU 4 HB3 -0.02 0.08 0.19 -0.04 1.64 1.85 1fjcA17 LEU 4 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1fjcA17 LEU 4 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1fjcA17 LEU 4 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 1fjcA17 GLU 5 H -0.02 0.02 0.04 -0.55 8.60 8.09 1fjcA17 GLU 5 HA -0.06 0.26 0.80 -0.75 4.29 4.54 1fjcA17 GLU 5 HB2 -0.02 -0.04 0.01 -0.04 2.09 1.99 1fjcA17 GLU 5 HB3 -0.04 -0.18 0.14 -0.04 1.99 1.88 1fjcA17 GLU 5 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.19 1fjcA17 GLU 5 HG3 -0.06 0.10 -0.02 -0.04 2.34 2.32 1fjcA17 ASP 6 H -0.04 0.07 0.13 -0.55 8.40 8.01 1fjcA17 ASP 6 HA -0.03 0.14 0.34 -0.75 4.63 4.33 1fjcA17 ASP 6 HB2 -0.04 -0.01 0.17 -0.04 2.71 2.79 1fjcA17 ASP 6 HB3 -0.03 -0.21 0.09 -0.04 2.70 2.52 1fjcA17 PRO 7 HA -0.02 0.23 0.50 -0.51 4.44 4.65 1fjcA17 PRO 7 HB2 -0.01 0.05 0.21 -0.04 2.28 2.49 1fjcA17 PRO 7 HB3 -0.01 0.10 0.14 -0.04 2.02 2.20 1fjcA17 PRO 7 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.01 1fjcA17 PRO 7 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1fjcA17 PRO 7 HD2 -0.02 -0.04 0.19 -0.04 3.68 3.76 1fjcA17 PRO 7 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 1fjcA17 CYS 8 H -0.02 0.19 -0.91 -0.55 8.50 7.22 1fjcA17 CYS 8 HA -0.02 -0.01 0.24 -0.75 4.58 4.04 1fjcA17 CYS 8 HB2 -0.01 -0.01 -0.63 -0.04 2.97 2.28 1fjcA17 CYS 8 HB3 -0.01 0.12 0.19 -0.04 2.97 3.23 1fjcA17 THR 9 H -0.02 0.01 -0.55 -0.55 8.28 7.18 1fjcA17 THR 9 HA -0.01 0.16 0.25 -0.75 4.39 4.04 1fjcA17 THR 9 HB -0.02 -0.21 0.05 -0.04 4.32 4.10 1fjcA17 THR 9 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.17 1fjcA17 SER 10 H -0.02 -0.10 -0.80 -0.55 8.46 6.99 1fjcA17 SER 10 HA -0.03 -0.07 0.22 -0.75 4.49 3.87 1fjcA17 SER 10 HB2 -0.01 0.24 -0.46 -0.04 3.95 3.67 1fjcA17 SER 10 HB3 -0.01 0.10 0.30 -0.04 3.93 4.27 1fjcA17 LYS 11 H -0.03 -0.05 -0.27 -0.55 8.42 7.53 1fjcA17 LYS 11 HA -0.02 0.28 0.77 -0.75 4.32 4.59 1fjcA17 LYS 11 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.76 1fjcA17 LYS 11 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1fjcA17 LYS 11 HG2 -0.02 0.13 -0.13 -0.04 1.46 1.40 1fjcA17 LYS 11 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 1fjcA17 LYS 11 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1fjcA17 LYS 11 HD3 -0.02 -0.06 0.09 -0.04 1.68 1.65 1fjcA17 LYS 11 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1fjcA17 LYS 11 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 1fjcA17 LYS 12 H -0.04 0.09 0.10 -0.55 8.42 8.01 1fjcA17 LYS 12 HA -0.05 0.13 0.54 -0.75 4.32 4.18 1fjcA17 LYS 12 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.79 1fjcA17 LYS 12 HB3 -0.07 0.19 0.07 -0.04 1.79 1.93 1fjcA17 LYS 12 HG2 -0.04 0.11 -0.02 -0.04 1.46 1.47 1fjcA17 LYS 12 HG3 -0.03 -0.17 0.00 -0.04 1.46 1.22 1fjcA17 LYS 12 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.67 1fjcA17 LYS 12 HD3 -0.04 -0.14 0.05 -0.04 1.68 1.51 1fjcA17 LYS 12 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.84 1fjcA17 LYS 12 HE3 -0.05 0.12 -0.05 -0.04 2.99 2.96 1fjcA17 VAL 13 H -0.05 -0.03 -0.85 -0.55 8.24 6.76 1fjcA17 VAL 13 HA -0.09 0.19 0.52 -0.75 4.13 4.00 1fjcA17 VAL 13 HB -0.04 0.02 -0.11 -0.04 2.12 1.95 1fjcA17 VAL 13 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.82 1fjcA17 VAL 13 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.82 1fjcA17 ARG 14 H -0.04 0.27 -0.29 -0.55 8.46 7.85 1fjcA17 ARG 14 HA -0.02 0.07 0.48 -0.75 4.34 4.11 1fjcA17 ARG 14 HB2 -0.02 0.19 0.22 -0.04 1.90 2.24 1fjcA17 ARG 14 HB3 -0.02 0.03 0.03 -0.04 1.80 1.80 1fjcA17 ARG 14 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 1fjcA17 ARG 14 HG3 -0.01 0.12 0.09 -0.04 1.67 1.83 1fjcA17 ARG 14 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1fjcA17 ARG 14 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1fjcA17 ALA 15 H -0.04 0.26 -0.01 -0.55 8.40 8.06 1fjcA17 ALA 15 HA -0.03 0.01 0.28 -0.75 4.34 3.84 1fjcA17 ALA 15 HB3 -0.04 0.03 0.18 -0.04 1.41 1.54 1fjcA17 ALA 16 H -0.09 0.11 -1.25 -0.55 8.40 6.63 1fjcA17 ALA 16 HA -0.19 -0.18 0.32 -0.75 4.34 3.54 1fjcA17 ALA 16 HB3 -0.21 0.05 0.03 -0.04 1.41 1.25 1fjcA17 ARG 17 H -0.02 0.81 -0.20 -0.55 8.46 8.50 1fjcA17 ARG 17 HA 0.06 -0.13 -0.18 -0.75 4.34 3.33 1fjcA17 ARG 17 HB2 0.05 0.10 -0.28 -0.04 1.90 1.73 1fjcA17 ARG 17 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1fjcA17 ARG 17 HG2 0.01 -0.04 -0.27 -0.04 1.67 1.33 1fjcA17 ARG 17 HG3 0.02 0.02 -0.25 -0.04 1.67 1.42 1fjcA17 ARG 17 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1fjcA17 ARG 17 HD3 -0.01 -0.12 -0.31 -0.04 3.22 2.74 1fjcA17 THR 18 H 0.01 0.26 -0.84 -0.55 8.28 7.16 1fjcA17 THR 18 HA 0.03 0.19 0.89 -0.75 4.39 4.75 1fjcA17 THR 18 HB -0.09 -0.08 0.00 -0.04 4.32 4.12 1fjcA17 THR 18 HG23 -0.23 0.03 -0.07 -0.04 1.22 0.91 1fjcA17 LEU 19 H 0.02 1.17 0.40 -0.55 8.37 9.41 1fjcA17 LEU 19 HA 0.04 0.05 0.78 -0.75 4.35 4.46 1fjcA17 LEU 19 HB2 0.39 -0.01 -0.09 -0.04 1.64 1.90 1fjcA17 LEU 19 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 1fjcA17 LEU 19 HG -0.17 0.04 -0.09 -0.04 1.64 1.38 1fjcA17 LEU 19 HD13 -0.55 -0.00 -0.04 -0.04 0.93 0.29 1fjcA17 LEU 19 HD23 -0.27 0.01 -0.31 -0.04 0.89 0.28 1fjcA17 LEU 20 H 0.02 0.43 -0.53 -0.55 8.37 7.74 1fjcA17 LEU 20 HA 0.06 0.19 0.69 -0.75 4.35 4.54 1fjcA17 LEU 20 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 1fjcA17 LEU 20 HB3 0.19 -0.01 0.34 -0.04 1.64 2.12 1fjcA17 LEU 20 HG 0.19 -0.03 -0.24 -0.04 1.64 1.52 1fjcA17 LEU 20 HD13 0.30 0.05 -0.04 -0.04 0.93 1.19 1fjcA17 LEU 20 HD23 0.17 -0.00 -0.02 -0.04 0.89 1.00 1fjcA17 ALA 21 H 0.06 0.51 0.34 -0.55 8.40 8.76 1fjcA17 ALA 21 HA -0.05 0.37 0.69 -0.75 4.34 4.60 1fjcA17 ALA 21 HB3 0.15 -0.02 0.05 -0.04 1.41 1.55 1fjcA17 LYS 22 H -0.07 0.46 0.28 -0.55 8.42 8.54 1fjcA17 LYS 22 HA 0.09 0.36 1.13 -0.75 4.32 5.15 1fjcA17 LYS 22 HB2 0.26 0.02 -0.14 -0.04 1.87 1.98 1fjcA17 LYS 22 HB3 0.29 -0.04 0.02 -0.04 1.79 2.01 1fjcA17 LYS 22 HG2 0.17 0.02 0.05 -0.04 1.46 1.66 1fjcA17 LYS 22 HG3 0.12 0.01 0.12 -0.04 1.46 1.66 1fjcA17 LYS 22 HD2 0.13 -0.01 -0.06 -0.04 1.69 1.71 1fjcA17 LYS 22 HD3 0.22 0.00 -0.04 -0.04 1.68 1.82 1fjcA17 LYS 22 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 1fjcA17 LYS 22 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1fjcA17 ASN 23 H 0.09 0.17 0.21 -0.55 8.53 8.46 1fjcA17 ASN 23 HA 0.08 0.03 0.43 -0.75 4.76 4.55 1fjcA17 ASN 23 HB2 0.10 -0.12 -0.16 -0.04 2.88 2.66 1fjcA17 ASN 23 HB3 0.05 0.06 0.28 -0.04 2.79 3.14 1fjcA17 ASN 23 HD21 0.04 0.14 0.12 -0.04 7.03 7.29 1fjcA17 ASN 23 HD22 0.04 -0.13 0.11 -0.04 7.74 7.71 1fjcA17 LEU 24 H 0.06 0.39 -0.46 -0.55 8.37 7.82 1fjcA17 LEU 24 HA 0.05 0.06 0.21 -0.75 4.35 3.91 1fjcA17 LEU 24 HB2 0.04 -0.10 -0.16 -0.04 1.64 1.38 1fjcA17 LEU 24 HB3 0.03 -0.11 0.04 -0.04 1.64 1.55 1fjcA17 LEU 24 HG 0.06 -0.04 -0.26 -0.04 1.64 1.35 1fjcA17 LEU 24 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1fjcA17 LEU 24 HD23 0.08 0.11 -0.45 -0.04 0.89 0.58 1fjcA17 SER 25 H 0.04 0.04 0.09 -0.55 8.46 8.08 1fjcA17 SER 25 HA 0.17 0.33 0.81 -0.75 4.49 5.05 1fjcA17 SER 25 HB2 0.06 0.15 -0.08 -0.04 3.95 4.03 1fjcA17 SER 25 HB3 0.07 -0.41 0.09 -0.04 3.93 3.65 1fjcA17 PHE 26 H 0.35 0.24 0.13 -0.55 8.34 8.51 1fjcA17 PHE 26 HA 0.01 0.08 0.52 -0.75 4.62 4.48 1fjcA17 PHE 26 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1fjcA17 PHE 26 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 1fjcA17 PHE 26 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.12 1fjcA17 PHE 26 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1fjcA17 PHE 26 HZ 0.01 0.11 -0.02 -0.04 7.32 7.37 1fjcA17 ASN 27 H 0.12 -0.08 -0.17 -0.55 8.53 7.85 1fjcA17 ASN 27 HA 0.05 0.22 0.80 -0.75 4.76 5.07 1fjcA17 ASN 27 HB2 0.06 -0.05 0.07 -0.04 2.88 2.92 1fjcA17 ASN 27 HB3 0.03 -0.01 -0.06 -0.04 2.79 2.71 1fjcA17 ASN 27 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 1fjcA17 ASN 27 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1fjcA17 ILE 28 H 0.04 -0.12 -0.09 -0.55 8.25 7.53 1fjcA17 ILE 28 HA -0.01 -0.02 0.31 -0.75 4.18 3.71 1fjcA17 ILE 28 HB 0.01 -0.00 0.10 -0.04 1.89 1.96 1fjcA17 ILE 28 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 1fjcA17 ILE 28 HG13 -0.02 -0.05 0.03 -0.04 1.21 1.13 1fjcA17 ILE 28 HG23 0.00 0.05 -0.20 -0.04 0.93 0.75 1fjcA17 ILE 28 HD13 -0.04 0.02 -0.00 -0.04 0.88 0.81 1fjcA17 THR 29 H -0.02 0.08 0.21 -0.55 8.28 8.00 1fjcA17 THR 29 HA -0.01 0.20 0.50 -0.75 4.39 4.33 1fjcA17 THR 29 HB -0.01 -0.14 0.13 -0.04 4.32 4.26 1fjcA17 THR 29 HG23 -0.01 0.15 -0.01 -0.04 1.22 1.31 1fjcA17 GLU 30 H -0.01 0.27 0.11 -0.55 8.60 8.43 1fjcA17 GLU 30 HA 0.01 0.07 0.28 -0.75 4.29 3.90 1fjcA17 GLU 30 HB2 -0.00 0.03 0.13 -0.04 2.09 2.20 1fjcA17 GLU 30 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 1fjcA17 GLU 30 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 1fjcA17 GLU 30 HG3 0.01 0.12 -0.04 -0.04 2.34 2.39 1fjcA17 ASP 31 H -0.02 0.07 -0.40 -0.55 8.40 7.50 1fjcA17 ASP 31 HA -0.03 0.15 0.34 -0.75 4.63 4.34 1fjcA17 ASP 31 HB2 -0.02 -0.08 0.05 -0.04 2.71 2.62 1fjcA17 ASP 31 HB3 -0.03 0.09 -0.06 -0.04 2.70 2.66 1fjcA17 GLU 32 H -0.05 0.08 -0.14 -0.55 8.60 7.95 1fjcA17 GLU 32 HA -0.09 0.14 0.43 -0.75 4.29 4.02 1fjcA17 GLU 32 HB2 -0.06 -0.17 0.23 -0.04 2.09 2.06 1fjcA17 GLU 32 HB3 -0.09 0.07 0.03 -0.04 1.99 1.96 1fjcA17 GLU 32 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.30 1fjcA17 GLU 32 HG3 -0.05 0.09 0.03 -0.04 2.34 2.37 1fjcA17 LEU 33 H -0.09 0.51 -0.13 -0.55 8.37 8.11 1fjcA17 LEU 33 HA -0.68 0.09 0.41 -0.75 4.35 3.42 1fjcA17 LEU 33 HB2 0.00 0.00 0.02 -0.04 1.64 1.62 1fjcA17 LEU 33 HB3 0.19 0.02 -0.10 -0.04 1.64 1.70 1fjcA17 LEU 33 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 1fjcA17 LEU 33 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.81 1fjcA17 LEU 33 HD23 0.21 -0.00 -0.13 -0.04 0.89 0.93 1fjcA17 LYS 34 H -0.06 0.72 -0.19 -0.55 8.42 8.34 1fjcA17 LYS 34 HA 0.01 0.06 0.26 -0.75 4.32 3.89 1fjcA17 LYS 34 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 1fjcA17 LYS 34 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.81 1fjcA17 LYS 34 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1fjcA17 LYS 34 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 1fjcA17 LYS 34 HD2 -0.02 0.01 -0.19 -0.04 1.69 1.45 1fjcA17 LYS 34 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.49 1fjcA17 LYS 34 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1fjcA17 LYS 34 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1fjcA17 GLU 35 H -0.11 0.16 -0.63 -0.55 8.60 7.48 1fjcA17 GLU 35 HA -0.04 0.05 0.49 -0.75 4.29 4.03 1fjcA17 GLU 35 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1fjcA17 GLU 35 HB3 -0.10 -0.01 0.24 -0.04 1.99 2.07 1fjcA17 GLU 35 HG2 -0.06 0.02 -0.14 -0.04 2.34 2.11 1fjcA17 GLU 35 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.32 1fjcA17 VAL 36 H -0.27 0.35 -0.21 -0.55 8.24 7.55 1fjcA17 VAL 36 HA -0.10 0.12 0.63 -0.75 4.13 4.03 1fjcA17 VAL 36 HB -0.87 -0.03 0.16 -0.04 2.12 1.34 1fjcA17 VAL 36 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.65 1fjcA17 VAL 36 HG23 -0.20 -0.04 -0.01 -0.04 0.95 0.66 1fjcA17 PHE 37 H -0.34 0.74 -0.04 -0.55 8.34 8.14 1fjcA17 PHE 37 HA 0.16 0.07 0.50 -0.75 4.62 4.59 1fjcA17 PHE 37 HB2 -0.10 0.19 0.04 -0.04 3.15 3.24 1fjcA17 PHE 37 HB3 -0.27 -0.14 0.06 -0.04 3.06 2.66 1fjcA17 PHE 37 HD2 0.06 0.00 -0.22 -0.04 7.28 7.09 1fjcA17 PHE 37 HE2 0.03 0.00 -0.16 -0.04 7.38 7.21 1fjcA17 PHE 37 HZ 0.01 0.04 -0.17 -0.04 7.32 7.15 1fjcA17 GLU 38 H 0.09 0.37 -1.03 -0.55 8.60 7.49 1fjcA17 GLU 38 HA 0.03 0.16 0.30 -0.75 4.29 4.03 1fjcA17 GLU 38 HB2 0.05 0.06 -0.00 -0.04 2.09 2.16 1fjcA17 GLU 38 HB3 0.04 -0.06 -0.05 -0.04 1.99 1.88 1fjcA17 GLU 38 HG2 0.00 0.25 0.08 -0.04 2.34 2.64 1fjcA17 GLU 38 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1fjcA17 ASP 39 H 0.21 0.04 -0.79 -0.55 8.40 7.31 1fjcA17 ASP 39 HA 0.11 0.13 0.56 -0.75 4.63 4.68 1fjcA17 ASP 39 HB2 0.17 0.03 -0.01 -0.04 2.71 2.86 1fjcA17 ASP 39 HB3 0.34 -0.02 -0.03 -0.04 2.70 2.95 1fjcA17 ALA 40 H -0.02 0.67 -0.43 -0.55 8.40 8.08 1fjcA17 ALA 40 HA -0.22 -0.12 0.87 -0.75 4.34 4.11 1fjcA17 ALA 40 HB3 -1.21 0.02 -0.10 -0.04 1.41 0.08 1fjcA17 LEU 41 H -0.17 0.32 0.30 -0.55 8.37 8.28 1fjcA17 LEU 41 HA -0.04 0.10 0.58 -0.75 4.35 4.23 1fjcA17 LEU 41 HB2 -0.04 0.03 0.10 -0.04 1.64 1.68 1fjcA17 LEU 41 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 1fjcA17 LEU 41 HG -0.03 0.22 -0.23 -0.04 1.64 1.56 1fjcA17 LEU 41 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1fjcA17 LEU 41 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.68 1fjcA17 GLU 42 H -0.14 0.34 0.21 -0.55 8.60 8.47 1fjcA17 GLU 42 HA -0.04 0.16 0.63 -0.75 4.29 4.28 1fjcA17 GLU 42 HB2 -0.03 -0.04 -0.07 -0.04 2.09 1.91 1fjcA17 GLU 42 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 1fjcA17 GLU 42 HG2 -0.02 0.24 0.20 -0.04 2.34 2.71 1fjcA17 GLU 42 HG3 -0.02 -0.04 -0.22 -0.04 2.34 2.02 1fjcA17 ILE 43 H -0.01 0.22 0.19 -0.55 8.25 8.10 1fjcA17 ILE 43 HA -0.01 0.15 0.99 -0.75 4.18 4.56 1fjcA17 ILE 43 HB 0.03 -0.02 -0.03 -0.04 1.89 1.82 1fjcA17 ILE 43 HG12 0.19 -0.02 -0.12 -0.04 1.49 1.50 1fjcA17 ILE 43 HG13 -0.06 0.13 -0.64 -0.04 1.21 0.60 1fjcA17 ILE 43 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.74 1fjcA17 ILE 43 HD13 0.14 0.08 -0.51 -0.04 0.88 0.55 1fjcA17 ARG 44 H 0.09 0.29 0.13 -0.55 8.46 8.42 1fjcA17 ARG 44 HA 0.04 0.15 0.88 -0.75 4.34 4.66 1fjcA17 ARG 44 HB2 0.19 0.22 0.19 -0.04 1.90 2.46 1fjcA17 ARG 44 HB3 0.08 0.05 0.10 -0.04 1.80 1.98 1fjcA17 ARG 44 HG2 0.04 0.19 -0.06 -0.04 1.67 1.80 1fjcA17 ARG 44 HG3 0.09 -0.00 -0.13 -0.04 1.67 1.59 1fjcA17 ARG 44 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 1fjcA17 ARG 44 HD3 0.01 -0.05 0.11 -0.04 3.22 3.26 1fjcA17 LEU 45 H 0.01 0.19 0.21 -0.55 8.37 8.23 1fjcA17 LEU 45 HA 0.03 0.22 1.03 -0.75 4.35 4.87 1fjcA17 LEU 45 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 1fjcA17 LEU 45 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.55 1fjcA17 LEU 45 HG 0.00 -0.06 -0.12 -0.04 1.64 1.42 1fjcA17 LEU 45 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1fjcA17 LEU 45 HD23 -0.02 0.05 0.08 -0.04 0.89 0.96 1fjcA17 VAL 46 H -0.02 0.56 0.33 -0.55 8.24 8.56 1fjcA17 VAL 46 HA -0.08 0.08 0.64 -0.75 4.13 4.01 1fjcA17 VAL 46 HB 0.01 -0.14 -0.61 -0.04 2.12 1.34 1fjcA17 VAL 46 HG13 -0.06 0.04 -0.17 -0.04 0.97 0.74 1fjcA17 VAL 46 HG23 -0.20 -0.04 -0.44 -0.04 0.95 0.23 1fjcA17 SER 47 H -0.06 0.23 0.08 -0.55 8.46 8.17 1fjcA17 SER 47 HA -0.06 -0.12 0.97 -0.75 4.49 4.52 1fjcA17 SER 47 HB2 -0.13 0.12 -0.53 -0.04 3.95 3.38 1fjcA17 SER 47 HB3 -0.13 -0.03 -0.13 -0.04 3.93 3.60 1fjcA17 GLN 48 H -0.03 0.77 0.13 -0.55 8.47 8.79 1fjcA17 GLN 48 HA -0.00 0.14 0.43 -0.75 4.36 4.17 1fjcA17 GLN 48 HB2 0.01 0.28 0.16 -0.04 2.15 2.57 1fjcA17 GLN 48 HB3 0.01 -0.11 0.11 -0.04 2.02 1.99 1fjcA17 GLN 48 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 1fjcA17 GLN 48 HG3 0.03 0.05 0.02 -0.04 2.39 2.45 1fjcA17 GLN 48 HE21 0.07 0.06 0.01 -0.04 6.97 7.07 1fjcA17 GLN 48 HE22 0.05 0.00 0.00 -0.04 7.69 7.70 1fjcA17 ASP 49 H 0.00 0.16 0.12 -0.55 8.40 8.13 1fjcA17 ASP 49 HA -0.01 0.07 0.32 -0.75 4.63 4.26 1fjcA17 ASP 49 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1fjcA17 ASP 49 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 1fjcA17 GLY 50 H -0.00 -0.10 -0.87 -0.55 8.43 6.92 1fjcA17 GLY 50 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1fjcA17 GLY 50 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1fjcA17 LYS 51 H -0.03 0.25 -0.14 -0.55 8.42 7.95 1fjcA17 LYS 51 HA 0.00 0.07 0.47 -0.75 4.32 4.11 1fjcA17 LYS 51 HB2 0.04 0.18 -0.47 -0.04 1.87 1.58 1fjcA17 LYS 51 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.70 1fjcA17 LYS 51 HG2 0.25 0.08 -0.05 -0.04 1.46 1.70 1fjcA17 LYS 51 HG3 0.14 -0.00 0.13 -0.04 1.46 1.70 1fjcA17 LYS 51 HD2 0.10 0.00 0.02 -0.04 1.69 1.77 1fjcA17 LYS 51 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.68 1fjcA17 LYS 51 HE2 0.10 -0.05 -0.03 -0.04 2.99 2.97 1fjcA17 LYS 51 HE3 0.14 0.03 -0.01 -0.04 2.99 3.11 1fjcA17 SER 52 H -0.24 0.18 0.11 -0.55 8.46 7.96 1fjcA17 SER 52 HA -0.32 -0.06 0.39 -0.75 4.49 3.74 1fjcA17 SER 52 HB2 -0.78 0.08 0.13 -0.04 3.95 3.34 1fjcA17 SER 52 HB3 -1.87 0.01 0.16 -0.04 3.93 2.19 1fjcA17 LYS 53 H -0.15 0.04 0.39 -0.55 8.42 8.15 1fjcA17 LYS 53 HA 0.07 0.26 0.90 -0.75 4.32 4.79 1fjcA17 LYS 53 HB2 -0.00 -0.06 -0.02 -0.04 1.87 1.74 1fjcA17 LYS 53 HB3 -0.01 0.06 0.05 -0.04 1.79 1.86 1fjcA17 LYS 53 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 1fjcA17 LYS 53 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 1fjcA17 LYS 53 HD2 0.07 0.03 0.11 -0.04 1.69 1.86 1fjcA17 LYS 53 HD3 0.06 0.05 0.10 -0.04 1.68 1.85 1fjcA17 LYS 53 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1fjcA17 LYS 53 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1fjcA17 GLY 54 H -0.08 -0.08 0.19 -0.55 8.43 7.91 1fjcA17 GLY 54 HA2 0.01 0.00 0.09 -0.51 4.01 3.61 1fjcA17 GLY 54 HA3 0.06 0.23 0.61 -0.51 4.01 4.40 1fjcA17 ILE 55 H -0.00 0.30 0.30 -0.55 8.25 8.29 1fjcA17 ILE 55 HA 0.08 0.41 1.15 -0.75 4.18 5.06 1fjcA17 ILE 55 HB 0.02 -0.06 -0.04 -0.04 1.89 1.76 1fjcA17 ILE 55 HG12 0.03 -0.18 -0.32 -0.04 1.49 0.98 1fjcA17 ILE 55 HG13 0.04 0.01 -0.20 -0.04 1.21 1.02 1fjcA17 ILE 55 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.91 1fjcA17 ILE 55 HD13 0.08 0.03 -0.31 -0.04 0.88 0.64 1fjcA17 ALA 56 H 0.12 0.55 0.32 -0.55 8.40 8.84 1fjcA17 ALA 56 HA 0.08 -0.05 0.69 -0.75 4.34 4.31 1fjcA17 ALA 56 HB3 0.11 -0.02 -0.01 -0.04 1.41 1.45 1fjcA17 TYR 57 H 0.19 0.27 -0.23 -0.55 8.29 7.97 1fjcA17 TYR 57 HA 0.02 0.18 0.82 -0.75 4.56 4.82 1fjcA17 TYR 57 HB2 0.01 -0.03 -0.00 -0.04 3.06 3.00 1fjcA17 TYR 57 HB3 0.01 0.00 0.02 -0.04 2.98 2.96 1fjcA17 TYR 57 HD2 0.02 0.02 -0.26 -0.04 7.15 6.89 1fjcA17 TYR 57 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1fjcA17 ILE 58 H -0.03 0.69 0.28 -0.55 8.25 8.64 1fjcA17 ILE 58 HA -0.07 0.12 0.94 -0.75 4.18 4.41 1fjcA17 ILE 58 HB -0.05 -0.11 0.24 -0.04 1.89 1.93 1fjcA17 ILE 58 HG12 -0.02 0.13 0.09 -0.04 1.49 1.65 1fjcA17 ILE 58 HG13 -0.31 -0.02 -0.04 -0.04 1.21 0.80 1fjcA17 ILE 58 HG23 -0.69 0.01 -0.04 -0.04 0.93 0.17 1fjcA17 ILE 58 HD13 0.18 -0.01 -0.16 -0.04 0.88 0.84 1fjcA17 GLU 59 H -0.16 0.72 0.26 -0.55 8.60 8.88 1fjcA17 GLU 59 HA -0.01 0.14 0.98 -0.75 4.29 4.64 1fjcA17 GLU 59 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1fjcA17 GLU 59 HB3 -0.03 -0.02 -0.08 -0.04 1.99 1.83 1fjcA17 GLU 59 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.11 1fjcA17 GLU 59 HG3 -0.08 -0.02 0.20 -0.04 2.34 2.40 1fjcA17 PHE 60 H 0.27 0.74 0.29 -0.55 8.34 9.09 1fjcA17 PHE 60 HA -0.02 -0.11 0.65 -0.75 4.62 4.39 1fjcA17 PHE 60 HB2 -0.03 0.24 0.19 -0.04 3.15 3.51 1fjcA17 PHE 60 HB3 -0.02 -0.22 0.20 -0.04 3.06 2.98 1fjcA17 PHE 60 HD2 -0.06 0.19 -0.25 -0.04 7.28 7.12 1fjcA17 PHE 60 HE2 -0.22 -0.03 -0.19 -0.04 7.38 6.90 1fjcA17 PHE 60 HZ -0.52 0.02 -0.12 -0.04 7.32 6.66 1fjcA17 LYS 61 H 0.21 0.26 0.27 -0.55 8.42 8.60 1fjcA17 LYS 61 HA 0.04 0.15 0.54 -0.75 4.32 4.30 1fjcA17 LYS 61 HB2 0.07 0.09 0.12 -0.04 1.87 2.11 1fjcA17 LYS 61 HB3 0.07 -0.06 0.08 -0.04 1.79 1.85 1fjcA17 LYS 61 HG2 0.03 0.02 0.14 -0.04 1.46 1.61 1fjcA17 LYS 61 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 1fjcA17 LYS 61 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.52 1fjcA17 LYS 61 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1fjcA17 LYS 61 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1fjcA17 LYS 61 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1fjcA17 SER 62 H 0.12 0.07 -0.02 -0.55 8.46 8.08 1fjcA17 SER 62 HA 0.02 0.19 0.43 -0.75 4.49 4.38 1fjcA17 SER 62 HB2 0.01 -0.17 0.04 -0.04 3.95 3.79 1fjcA17 SER 62 HB3 0.01 0.23 0.18 -0.04 3.93 4.31 1fjcA17 GLU 63 H -0.02 0.32 0.14 -0.55 8.60 8.50 1fjcA17 GLU 63 HA -0.05 0.10 -0.01 -0.75 4.29 3.58 1fjcA17 GLU 63 HB2 -0.08 0.37 0.23 -0.04 2.09 2.58 1fjcA17 GLU 63 HB3 -0.05 -0.05 0.13 -0.04 1.99 1.98 1fjcA17 GLU 63 HG2 -0.09 -0.06 -0.12 -0.04 2.34 2.03 1fjcA17 GLU 63 HG3 -0.19 0.03 -0.00 -0.04 2.34 2.14 1fjcA17 ALA 64 H -0.02 0.09 -0.35 -0.55 8.40 7.57 1fjcA17 ALA 64 HA -0.03 0.11 0.38 -0.75 4.34 4.04 1fjcA17 ALA 64 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1fjcA17 ASP 65 H -0.00 0.09 -0.23 -0.55 8.40 7.71 1fjcA17 ASP 65 HA -0.01 0.12 0.44 -0.75 4.63 4.42 1fjcA17 ASP 65 HB2 0.14 -0.18 0.32 -0.04 2.71 2.95 1fjcA17 ASP 65 HB3 0.40 0.24 0.17 -0.04 2.70 3.48 1fjcA17 ALA 66 H -0.15 0.51 -0.03 -0.55 8.40 8.18 1fjcA17 ALA 66 HA -2.28 0.01 0.32 -0.75 4.34 1.63 1fjcA17 ALA 66 HB3 -0.03 0.00 -0.10 -0.04 1.41 1.24 1fjcA17 GLU 67 H -0.10 0.83 -0.15 -0.55 8.60 8.63 1fjcA17 GLU 67 HA 0.13 -0.01 0.43 -0.75 4.29 4.09 1fjcA17 GLU 67 HB2 0.09 -0.09 0.08 -0.04 2.09 2.13 1fjcA17 GLU 67 HB3 -0.01 -0.03 0.18 -0.04 1.99 2.10 1fjcA17 GLU 67 HG2 0.05 0.02 -0.23 -0.04 2.34 2.13 1fjcA17 GLU 67 HG3 0.19 -0.04 -0.01 -0.04 2.34 2.45 1fjcA17 LYS 68 H -0.10 0.75 -0.03 -0.55 8.42 8.48 1fjcA17 LYS 68 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 1fjcA17 LYS 68 HB2 -0.03 -0.04 0.19 -0.04 1.87 1.94 1fjcA17 LYS 68 HB3 -0.07 0.04 0.24 -0.04 1.79 1.95 1fjcA17 LYS 68 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.37 1fjcA17 LYS 68 HG3 -0.01 -0.00 -0.16 -0.04 1.46 1.25 1fjcA17 LYS 68 HD2 -0.01 -0.01 0.10 -0.04 1.69 1.72 1fjcA17 LYS 68 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1fjcA17 LYS 68 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1fjcA17 LYS 68 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1fjcA17 ASN 69 H -0.30 0.53 -0.38 -0.55 8.53 7.83 1fjcA17 ASN 69 HA -0.02 0.08 0.42 -0.75 4.76 4.49 1fjcA17 ASN 69 HB2 -0.82 0.31 0.18 -0.04 2.88 2.51 1fjcA17 ASN 69 HB3 -0.18 -0.05 -0.08 -0.04 2.79 2.44 1fjcA17 ASN 69 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 1fjcA17 ASN 69 HD22 0.19 -0.06 -0.05 -0.04 7.74 7.78 1fjcA17 LEU 70 H -0.38 0.80 0.03 -0.55 8.37 8.27 1fjcA17 LEU 70 HA -0.24 -0.07 0.33 -0.75 4.35 3.62 1fjcA17 LEU 70 HB2 -0.48 -0.14 0.10 -0.04 1.64 1.08 1fjcA17 LEU 70 HB3 -0.37 0.09 0.25 -0.04 1.64 1.58 1fjcA17 LEU 70 HG -0.38 0.03 0.24 -0.04 1.64 1.49 1fjcA17 LEU 70 HD13 -1.49 -0.10 0.03 -0.04 0.93 -0.68 1fjcA17 LEU 70 HD23 -0.25 -0.00 -0.20 -0.04 0.89 0.39 1fjcA17 GLU 71 H -0.12 0.36 -0.79 -0.55 8.60 7.50 1fjcA17 GLU 71 HA -0.06 0.08 0.72 -0.75 4.29 4.28 1fjcA17 GLU 71 HB2 -0.04 0.13 0.18 -0.04 2.09 2.32 1fjcA17 GLU 71 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1fjcA17 GLU 71 HG2 -0.04 -0.09 -0.09 -0.04 2.34 2.08 1fjcA17 GLU 71 HG3 0.01 -0.08 -0.06 -0.04 2.34 2.17 1fjcA17 GLU 72 H -0.04 0.59 0.12 -0.55 8.60 8.72 1fjcA17 GLU 72 HA -0.01 0.10 0.70 -0.75 4.29 4.33 1fjcA17 GLU 72 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.10 1fjcA17 GLU 72 HB3 0.00 0.17 0.19 -0.04 1.99 2.31 1fjcA17 GLU 72 HG2 0.02 -0.01 0.06 -0.04 2.34 2.36 1fjcA17 GLU 72 HG3 0.01 -0.01 0.23 -0.04 2.34 2.53 1fjcA17 LYS 73 H -0.02 0.28 -0.31 -0.55 8.42 7.82 1fjcA17 LYS 73 HA 0.05 0.14 0.82 -0.75 4.32 4.58 1fjcA17 LYS 73 HB2 0.12 0.01 -0.25 -0.04 1.87 1.71 1fjcA17 LYS 73 HB3 0.25 -0.09 -0.07 -0.04 1.79 1.84 1fjcA17 LYS 73 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.33 1fjcA17 LYS 73 HG3 0.18 -0.17 -0.04 -0.04 1.46 1.38 1fjcA17 LYS 73 HD2 0.08 0.05 -0.02 -0.04 1.69 1.76 1fjcA17 LYS 73 HD3 0.07 -0.02 -0.17 -0.04 1.68 1.52 1fjcA17 LYS 73 HE2 0.25 -0.15 0.01 -0.04 2.99 3.06 1fjcA17 LYS 73 HE3 0.14 -0.04 0.02 -0.04 2.99 3.08 1fjcA17 GLN 74 H -0.03 0.13 -0.25 -0.55 8.47 7.77 1fjcA17 GLN 74 HA -0.08 -0.08 0.36 -0.75 4.36 3.82 1fjcA17 GLN 74 HB2 -0.08 0.46 0.32 -0.04 2.15 2.81 1fjcA17 GLN 74 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.12 1fjcA17 GLN 74 HG2 -0.02 -0.02 0.09 -0.04 2.40 2.41 1fjcA17 GLN 74 HG3 -0.03 0.00 -0.11 -0.04 2.39 2.21 1fjcA17 GLN 74 HE21 -0.04 0.05 0.14 -0.04 6.97 7.08 1fjcA17 GLN 74 HE22 -0.08 -0.01 0.14 -0.04 7.69 7.71 1fjcA17 GLY 75 H 0.01 0.24 0.29 -0.55 8.43 8.42 1fjcA17 GLY 75 HA2 0.01 -0.11 0.35 -0.51 4.01 3.74 1fjcA17 GLY 75 HA3 0.00 0.11 0.89 -0.51 4.01 4.51 1fjcA17 ALA 76 H 0.01 0.30 -0.39 -0.55 8.40 7.77 1fjcA17 ALA 76 HA 0.00 0.04 0.26 -0.75 4.34 3.88 1fjcA17 ALA 76 HB3 -0.00 -0.00 -0.12 -0.04 1.41 1.24 1fjcA17 GLU 77 H -0.00 -0.07 -0.80 -0.55 8.60 7.19 1fjcA17 GLU 77 HA -0.00 -0.07 0.07 -0.75 4.29 3.53 1fjcA17 GLU 77 HB2 -0.00 -0.04 -0.27 -0.04 2.09 1.74 1fjcA17 GLU 77 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1fjcA17 GLU 77 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.19 1fjcA17 GLU 77 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1fjcA17 ILE 78 H -0.01 0.57 0.07 -0.55 8.25 8.34 1fjcA17 ILE 78 HA -0.02 0.15 0.89 -0.75 4.18 4.45 1fjcA17 ILE 78 HB -0.04 -0.01 -0.04 -0.04 1.89 1.76 1fjcA17 ILE 78 HG12 -0.05 0.13 -0.18 -0.04 1.49 1.35 1fjcA17 ILE 78 HG13 -0.03 -0.06 -0.93 -0.04 1.21 0.15 1fjcA17 ILE 78 HG23 -0.06 -0.03 0.08 -0.04 0.93 0.88 1fjcA17 ILE 78 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 1fjcA17 ASP 79 H -0.02 0.16 0.14 -0.55 8.40 8.13 1fjcA17 ASP 79 HA 0.00 -0.00 0.31 -0.75 4.63 4.19 1fjcA17 ASP 79 HB2 -0.00 -0.06 -0.20 -0.04 2.71 2.41 1fjcA17 ASP 79 HB3 0.02 0.22 -0.00 -0.04 2.70 2.90 1fjcA17 GLY 80 H -0.00 0.00 -0.58 -0.55 8.43 7.31 1fjcA17 GLY 80 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 1fjcA17 GLY 80 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1fjcA17 ARG 81 H 0.00 0.62 -0.21 -0.55 8.46 8.32 1fjcA17 ARG 81 HA 0.01 -0.04 0.43 -0.75 4.34 3.98 1fjcA17 ARG 81 HB2 0.03 0.02 0.02 -0.04 1.90 1.93 1fjcA17 ARG 81 HB3 0.02 0.18 -0.05 -0.04 1.80 1.91 1fjcA17 ARG 81 HG2 0.02 0.10 -0.31 -0.04 1.67 1.44 1fjcA17 ARG 81 HG3 0.03 0.02 -0.28 -0.04 1.67 1.40 1fjcA17 ARG 81 HD2 0.03 0.08 -0.09 -0.04 3.22 3.19 1fjcA17 ARG 81 HD3 0.05 -0.30 -0.07 -0.04 3.22 2.85 1fjcA17 SER 82 H 0.01 0.12 0.14 -0.55 8.46 8.19 1fjcA17 SER 82 HA 0.01 0.06 0.63 -0.75 4.49 4.43 1fjcA17 SER 82 HB2 0.01 0.09 0.01 -0.04 3.95 4.02 1fjcA17 SER 82 HB3 0.01 -0.06 0.12 -0.04 3.93 3.95 1fjcA17 VAL 83 H 0.01 0.53 0.38 -0.55 8.24 8.62 1fjcA17 VAL 83 HA 0.03 0.23 0.53 -0.75 4.13 4.16 1fjcA17 VAL 83 HB 0.02 -0.05 -0.02 -0.04 2.12 2.03 1fjcA17 VAL 83 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 1fjcA17 VAL 83 HG23 0.11 0.02 -0.12 -0.04 0.95 0.91 1fjcA17 SER 84 H -0.01 0.80 0.29 -0.55 8.46 9.00 1fjcA17 SER 84 HA -0.19 0.11 0.62 -0.75 4.49 4.27 1fjcA17 SER 84 HB2 -0.23 -0.13 0.00 -0.04 3.95 3.55 1fjcA17 SER 84 HB3 -0.12 0.02 0.03 -0.04 3.93 3.81 1fjcA17 LEU 85 H -0.69 0.23 0.12 -0.55 8.37 7.48 1fjcA17 LEU 85 HA -0.34 0.16 0.68 -0.75 4.35 4.09 1fjcA17 LEU 85 HB2 -0.29 0.08 0.18 -0.04 1.64 1.57 1fjcA17 LEU 85 HB3 -0.33 -0.05 -0.03 -0.04 1.64 1.19 1fjcA17 LEU 85 HG -0.06 0.05 -0.93 -0.04 1.64 0.66 1fjcA17 LEU 85 HD13 0.06 0.04 -0.44 -0.04 0.93 0.55 1fjcA17 LEU 85 HD23 -0.36 -0.02 -0.20 -0.04 0.89 0.27 1fjcA17 TYR 86 H -0.23 0.70 0.05 -0.55 8.29 8.26 1fjcA17 TYR 86 HA -0.24 0.17 1.01 -0.75 4.56 4.75 1fjcA17 TYR 86 HB2 0.00 0.02 0.28 -0.04 3.06 3.32 1fjcA17 TYR 86 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 1fjcA17 TYR 86 HD2 -0.04 0.06 -0.02 -0.04 7.15 7.10 1fjcA17 TYR 86 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1fjcA17 TYR 87 H -0.55 0.19 0.07 -0.55 8.29 7.45 1fjcA17 TYR 87 HA -0.04 0.05 0.57 -0.75 4.56 4.39 1fjcA17 TYR 87 HB2 -0.05 0.00 0.34 -0.04 3.06 3.31 1fjcA17 TYR 87 HB3 -0.10 0.02 0.19 -0.04 2.98 3.05 1fjcA17 TYR 87 HD2 -0.06 -0.01 -0.15 -0.04 7.15 6.89 1fjcA17 TYR 87 HE2 -0.02 -0.04 0.06 -0.04 6.85 6.81 1fjcA17 THR 88 H 0.06 0.48 0.13 -0.55 8.28 8.40 1fjcA17 THR 88 HA 0.05 0.12 0.70 -0.75 4.39 4.51 1fjcA17 THR 88 HB -0.00 -0.03 -0.13 -0.04 4.32 4.12 1fjcA17 THR 88 HG23 -0.02 0.07 -0.34 -0.04 1.22 0.89 1fjcA17 GLY 89 H -0.30 0.01 -0.24 -0.55 8.43 7.35 1fjcA17 GLY 89 HA2 -0.12 0.16 0.78 -0.51 4.01 4.32 1fjcA17 GLY 89 HA3 -0.21 -0.14 0.20 -0.51 4.01 3.35 1fjcA17 GLU 90 H -0.31 -0.10 -0.18 -0.55 8.60 7.47 1fjcA17 GLU 90 HA -0.15 0.17 0.72 -0.75 4.29 4.27 1fjcA17 GLU 90 HB2 -0.91 -0.12 -0.10 -0.04 2.09 0.92 1fjcA17 GLU 90 HB3 -0.13 0.02 0.10 -0.04 1.99 1.94 1fjcA17 GLU 90 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.25 1fjcA17 GLU 90 HG3 -0.19 0.12 0.00 -0.04 2.34 2.23 1fjcA17 LYS 91 H 0.12 0.01 0.11 -0.55 8.42 8.10 1fjcA17 LYS 91 HA 0.05 0.14 0.60 -0.75 4.32 4.36 1fjcA17 LYS 91 HB2 0.27 -0.04 0.13 -0.04 1.87 2.18 1fjcA17 LYS 91 HB3 0.23 -0.01 0.09 -0.04 1.79 2.06 1fjcA17 LYS 91 HG2 0.06 0.04 0.07 -0.04 1.46 1.60 1fjcA17 LYS 91 HG3 0.10 0.01 0.02 -0.04 1.46 1.54 1fjcA17 LYS 91 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.55 1fjcA17 LYS 91 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 1fjcA17 LYS 91 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1fjcA17 LYS 91 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1fjcA17 GLY 92 H 0.21 -0.12 -0.01 -0.55 8.43 7.96 1fjcA17 GLY 92 HA2 0.06 0.01 0.30 -0.51 4.01 3.86 1fjcA17 GLY 92 HA3 0.10 0.19 0.41 -0.51 4.01 4.21 1fjcA17 GLY 93 H 0.03 0.04 0.02 -0.55 8.43 7.98 1fjcA17 GLY 93 HA2 0.00 0.18 0.44 -0.51 4.01 4.13 1fjcA17 GLY 93 HA3 0.01 -0.04 0.31 -0.51 4.01 3.79 1fjcA17 THR 94 H 0.00 0.18 0.04 -0.55 8.28 7.95 1fjcA17 THR 94 HA -0.02 0.21 0.84 -0.75 4.39 4.67 1fjcA17 THR 94 HB -0.00 0.01 0.08 -0.04 4.32 4.37 1fjcA17 THR 94 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1fjcA17 ARG 95 H -0.02 0.18 0.09 -0.55 8.46 8.15 1fjcA17 ARG 95 HA -0.01 -0.06 0.36 -0.75 4.34 3.89 1fjcA17 ARG 95 HB2 0.00 0.09 -0.38 -0.04 1.90 1.57 1fjcA17 ARG 95 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 1fjcA17 ARG 95 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 1fjcA17 ARG 95 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 1fjcA17 ARG 95 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1fjcA17 ARG 95 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1fjcA17 GLY 96 H -0.00 0.08 -0.09 -0.55 8.43 7.87 1fjcA17 GLY 96 HA2 0.07 0.12 0.20 -0.51 4.01 3.90 1fjcA17 GLY 96 HA3 0.06 0.10 0.08 -0.51 4.01 3.73