============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 6 0.840 19.297 8.321 -9.869 -99.200 -91.000 PHE 32 1.000 -9.833 -0.522 6.537 -99.200 -91.000 PHE 35 1.000 -4.047 -5.773 4.929 -99.200 -91.000 PHE 41 1.000 -9.226 -13.394 -5.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjpA2 MET 1 HA 0.02 -0.04 0.19 -0.75 4.52 3.93 1fjpA2 MET 1 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1fjpA2 MET 1 HB3 0.01 0.03 -0.00 -0.04 2.03 2.03 1fjpA2 MET 1 HG2 0.01 0.05 0.04 -0.04 2.63 2.69 1fjpA2 MET 1 HG3 0.01 -0.01 0.13 -0.04 2.56 2.65 1fjpA2 MET 1 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 1fjpA2 ASP 2 H 0.02 0.24 0.17 -0.55 8.40 8.29 1fjpA2 ASP 2 HA 0.03 0.22 0.89 -0.75 4.63 5.02 1fjpA2 ASP 2 HB2 0.02 0.06 -0.03 -0.04 2.71 2.71 1fjpA2 ASP 2 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 1fjpA2 LYS 3 H 0.04 0.06 0.13 -0.55 8.42 8.09 1fjpA2 LYS 3 HA 0.13 0.24 0.82 -0.75 4.32 4.76 1fjpA2 LYS 3 HB2 0.05 0.07 0.04 -0.04 1.87 1.99 1fjpA2 LYS 3 HB3 0.03 -0.00 0.14 -0.04 1.79 1.92 1fjpA2 LYS 3 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.19 1fjpA2 LYS 3 HG3 0.02 0.03 0.07 -0.04 1.46 1.53 1fjpA2 LYS 3 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1fjpA2 LYS 3 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 1fjpA2 LYS 3 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1fjpA2 LYS 3 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1fjpA2 VAL 4 H 0.04 0.07 0.03 -0.55 8.24 7.82 1fjpA2 VAL 4 HA 0.02 0.11 0.40 -0.75 4.13 3.91 1fjpA2 VAL 4 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1fjpA2 VAL 4 HG13 0.01 0.02 -0.07 -0.04 0.97 0.90 1fjpA2 VAL 4 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1fjpA2 GLN 5 H 0.05 0.14 -0.27 -0.55 8.47 7.85 1fjpA2 GLN 5 HA 0.04 0.05 0.30 -0.75 4.36 4.00 1fjpA2 GLN 5 HB2 0.03 0.04 0.00 -0.04 2.15 2.19 1fjpA2 GLN 5 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1fjpA2 GLN 5 HG2 0.06 -0.23 -0.35 -0.04 2.40 1.83 1fjpA2 GLN 5 HG3 0.07 0.08 -0.25 -0.04 2.39 2.26 1fjpA2 GLN 5 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1fjpA2 GLN 5 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1fjpA2 TYR 6 H 0.17 0.06 -0.78 -0.55 8.29 7.18 1fjpA2 TYR 6 HA 0.00 0.07 0.43 -0.75 4.56 4.31 1fjpA2 TYR 6 HB2 0.00 0.09 0.10 -0.04 3.06 3.21 1fjpA2 TYR 6 HB3 0.00 0.10 0.20 -0.04 2.98 3.24 1fjpA2 TYR 6 HD2 0.00 -0.02 0.05 -0.04 7.15 7.14 1fjpA2 TYR 6 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1fjpA2 LEU 7 H 0.03 0.61 0.09 -0.55 8.37 8.55 1fjpA2 LEU 7 HA -0.19 0.03 0.37 -0.75 4.35 3.80 1fjpA2 LEU 7 HB2 -0.03 0.02 0.16 -0.04 1.64 1.75 1fjpA2 LEU 7 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 1fjpA2 LEU 7 HG -0.12 0.18 0.17 -0.04 1.64 1.83 1fjpA2 LEU 7 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1fjpA2 LEU 7 HD23 -0.28 -0.01 0.02 -0.04 0.89 0.58 1fjpA2 THR 8 H 0.04 0.64 -0.40 -0.55 8.28 8.01 1fjpA2 THR 8 HA 0.01 0.01 0.46 -0.75 4.39 4.12 1fjpA2 THR 8 HB 0.04 0.09 0.11 -0.04 4.32 4.52 1fjpA2 THR 8 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 1fjpA2 ARG 9 H 0.08 0.58 -0.06 -0.55 8.46 8.51 1fjpA2 ARG 9 HA 0.04 -0.05 0.38 -0.75 4.34 3.95 1fjpA2 ARG 9 HB2 0.07 0.10 0.22 -0.04 1.90 2.25 1fjpA2 ARG 9 HB3 0.14 0.14 0.17 -0.04 1.80 2.22 1fjpA2 ARG 9 HG2 0.06 -0.01 -0.11 -0.04 1.67 1.56 1fjpA2 ARG 9 HG3 0.04 -0.05 0.08 -0.04 1.67 1.69 1fjpA2 ARG 9 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1fjpA2 ARG 9 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 1fjpA2 SER 10 H 0.05 0.35 -0.60 -0.55 8.46 7.72 1fjpA2 SER 10 HA 0.03 0.05 0.47 -0.75 4.49 4.29 1fjpA2 SER 10 HB2 0.03 -0.01 0.05 -0.04 3.95 3.97 1fjpA2 SER 10 HB3 -0.03 0.19 0.08 -0.04 3.93 4.14 1fjpA2 ALA 11 H 0.01 0.37 -0.19 -0.55 8.40 8.04 1fjpA2 ALA 11 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1fjpA2 ALA 11 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1fjpA2 ILE 12 H 0.01 0.72 0.12 -0.55 8.25 8.55 1fjpA2 ILE 12 HA 0.01 0.02 0.40 -0.75 4.18 3.85 1fjpA2 ILE 12 HB 0.01 0.01 0.07 -0.04 1.89 1.94 1fjpA2 ILE 12 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 1fjpA2 ILE 12 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.97 1fjpA2 ILE 12 HG23 0.02 0.03 0.01 -0.04 0.93 0.95 1fjpA2 ILE 12 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1fjpA2 ARG 13 H 0.02 0.40 -0.44 -0.55 8.46 7.89 1fjpA2 ARG 13 HA 0.01 -0.02 0.19 -0.75 4.34 3.77 1fjpA2 ARG 13 HB2 0.02 0.16 0.13 -0.04 1.90 2.17 1fjpA2 ARG 13 HB3 0.01 0.18 -0.03 -0.04 1.80 1.93 1fjpA2 ARG 13 HG2 0.01 -0.02 -0.16 -0.04 1.67 1.46 1fjpA2 ARG 13 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.60 1fjpA2 ARG 13 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1fjpA2 ARG 13 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1fjpA2 ARG 14 H 0.01 0.45 -0.82 -0.55 8.46 7.54 1fjpA2 ARG 14 HA 0.00 0.02 0.39 -0.75 4.34 4.00 1fjpA2 ARG 14 HB2 0.00 0.08 0.18 -0.04 1.90 2.13 1fjpA2 ARG 14 HB3 0.00 -0.08 0.07 -0.04 1.80 1.75 1fjpA2 ARG 14 HG2 0.00 -0.07 0.09 -0.04 1.67 1.64 1fjpA2 ARG 14 HG3 0.00 0.14 0.19 -0.04 1.67 1.97 1fjpA2 ARG 14 HD2 -0.00 -0.03 0.11 -0.04 3.22 3.25 1fjpA2 ARG 14 HD3 -0.00 0.01 0.15 -0.04 3.22 3.34 1fjpA2 ALA 15 H 0.00 0.41 -0.04 -0.55 8.40 8.22 1fjpA2 ALA 15 HA 0.00 0.15 0.87 -0.75 4.34 4.61 1fjpA2 ALA 15 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1fjpA2 SER 16 H 0.01 0.82 0.09 -0.55 8.46 8.83 1fjpA2 SER 16 HA 0.00 0.07 0.56 -0.75 4.49 4.36 1fjpA2 SER 16 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.87 1fjpA2 SER 16 HB3 0.01 0.03 -0.24 -0.04 3.93 3.68 1fjpA2 THR 17 H 0.00 0.09 -0.71 -0.55 8.28 7.11 1fjpA2 THR 17 HA 0.00 0.15 0.91 -0.75 4.39 4.70 1fjpA2 THR 17 HB 0.00 0.19 0.06 -0.04 4.32 4.53 1fjpA2 THR 17 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 1fjpA2 ILE 18 H 0.00 0.10 -0.03 -0.55 8.25 7.78 1fjpA2 ILE 18 HA 0.00 0.19 0.74 -0.75 4.18 4.36 1fjpA2 ILE 18 HB 0.00 0.09 0.11 -0.04 1.89 2.05 1fjpA2 ILE 18 HG12 0.00 0.01 0.05 -0.04 1.49 1.51 1fjpA2 ILE 18 HG13 0.00 -0.03 0.00 -0.04 1.21 1.15 1fjpA2 ILE 18 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1fjpA2 ILE 18 HD13 0.00 0.00 0.11 -0.04 0.88 0.95 1fjpA2 GLU 19 H 0.00 0.11 -0.09 -0.55 8.60 8.07 1fjpA2 GLU 19 HA 0.00 0.22 0.84 -0.75 4.29 4.60 1fjpA2 GLU 19 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1fjpA2 GLU 19 HB3 0.00 0.06 -0.07 -0.04 1.99 1.95 1fjpA2 GLU 19 HG2 0.00 0.20 0.14 -0.04 2.34 2.64 1fjpA2 GLU 19 HG3 0.00 -0.07 -0.25 -0.04 2.34 1.99 1fjpA2 MET 20 H 0.00 0.13 -0.41 -0.55 8.47 7.64 1fjpA2 MET 20 HA 0.00 0.04 0.35 -0.75 4.52 4.15 1fjpA2 MET 20 HB2 0.00 0.26 0.04 -0.04 2.15 2.42 1fjpA2 MET 20 HB3 0.00 0.08 0.03 -0.04 2.03 2.10 1fjpA2 MET 20 HG2 0.00 -0.06 -0.24 -0.04 2.63 2.29 1fjpA2 MET 20 HG3 0.00 -0.03 0.06 -0.04 2.56 2.56 1fjpA2 MET 20 HE3 0.00 0.01 0.15 -0.04 2.10 2.23 1fjpA2 PRO 21 HA -0.00 0.10 0.46 -0.51 4.44 4.49 1fjpA2 PRO 21 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 1fjpA2 PRO 21 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 1fjpA2 PRO 21 HG2 -0.00 0.05 -0.04 -0.04 2.03 2.01 1fjpA2 PRO 21 HG3 -0.00 0.12 -0.01 -0.04 2.03 2.09 1fjpA2 PRO 21 HD2 0.00 -0.03 -0.46 -0.04 3.68 3.14 1fjpA2 PRO 21 HD3 0.00 0.21 -0.03 -0.04 3.65 3.78 1fjpA2 GLN 22 H 0.00 0.18 -0.31 -0.55 8.47 7.79 1fjpA2 GLN 22 HA -0.00 0.13 0.61 -0.75 4.36 4.35 1fjpA2 GLN 22 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 1fjpA2 GLN 22 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1fjpA2 GLN 22 HG2 -0.00 0.03 -0.05 -0.04 2.40 2.34 1fjpA2 GLN 22 HG3 -0.00 -0.07 -0.06 -0.04 2.39 2.23 1fjpA2 GLN 22 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1fjpA2 GLN 22 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1fjpA2 GLN 23 H 0.00 0.28 -0.33 -0.55 8.47 7.88 1fjpA2 GLN 23 HA 0.00 0.14 0.79 -0.75 4.36 4.54 1fjpA2 GLN 23 HB2 0.00 0.00 0.01 -0.04 2.15 2.13 1fjpA2 GLN 23 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1fjpA2 GLN 23 HG2 0.00 -0.00 -0.06 -0.04 2.40 2.30 1fjpA2 GLN 23 HG3 0.00 -0.04 -0.19 -0.04 2.39 2.12 1fjpA2 GLN 23 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1fjpA2 GLN 23 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1fjpA2 ALA 24 H 0.00 0.60 0.11 -0.55 8.40 8.56 1fjpA2 ALA 24 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1fjpA2 ALA 24 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1fjpA2 ARG 25 H -0.00 0.30 -0.21 -0.55 8.46 7.99 1fjpA2 ARG 25 HA -0.00 0.03 0.32 -0.75 4.34 3.93 1fjpA2 ARG 25 HB2 -0.00 0.10 0.15 -0.04 1.90 2.10 1fjpA2 ARG 25 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 1fjpA2 ARG 25 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.45 1fjpA2 ARG 25 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 1fjpA2 ARG 25 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1fjpA2 ARG 25 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1fjpA2 GLN 26 H 0.00 0.11 -0.81 -0.55 8.47 7.22 1fjpA2 GLN 26 HA 0.01 0.06 0.47 -0.75 4.36 4.15 1fjpA2 GLN 26 HB2 0.01 0.14 0.21 -0.04 2.15 2.46 1fjpA2 GLN 26 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1fjpA2 GLN 26 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 1fjpA2 GLN 26 HG3 0.00 0.05 0.16 -0.04 2.39 2.56 1fjpA2 GLN 26 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1fjpA2 GLN 26 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1fjpA2 ASN 27 H 0.01 0.69 0.11 -0.55 8.53 8.79 1fjpA2 ASN 27 HA 0.02 -0.03 0.42 -0.75 4.76 4.41 1fjpA2 ASN 27 HB2 0.01 0.06 0.20 -0.04 2.88 3.11 1fjpA2 ASN 27 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 1fjpA2 ASN 27 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1fjpA2 ASN 27 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 1fjpA2 LEU 28 H 0.01 0.85 -0.26 -0.55 8.37 8.42 1fjpA2 LEU 28 HA 0.02 -0.04 0.31 -0.75 4.35 3.88 1fjpA2 LEU 28 HB2 -0.00 0.05 0.03 -0.04 1.64 1.68 1fjpA2 LEU 28 HB3 0.00 0.18 0.02 -0.04 1.64 1.80 1fjpA2 LEU 28 HG -0.01 -0.02 -0.12 -0.04 1.64 1.46 1fjpA2 LEU 28 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1fjpA2 LEU 28 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1fjpA2 GLN 29 H 0.03 0.45 -0.64 -0.55 8.47 7.76 1fjpA2 GLN 29 HA 0.06 0.03 0.48 -0.75 4.36 4.19 1fjpA2 GLN 29 HB2 0.04 0.12 0.25 -0.04 2.15 2.51 1fjpA2 GLN 29 HB3 0.05 -0.07 0.08 -0.04 2.02 2.03 1fjpA2 GLN 29 HG2 0.01 0.21 0.15 -0.04 2.40 2.73 1fjpA2 GLN 29 HG3 0.01 -0.04 0.12 -0.04 2.39 2.44 1fjpA2 GLN 29 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 1fjpA2 GLN 29 HE22 -0.01 0.09 0.03 -0.04 7.69 7.75 1fjpA2 ASN 30 H 0.05 0.30 0.08 -0.55 8.53 8.42 1fjpA2 ASN 30 HA 0.06 -0.02 0.40 -0.75 4.76 4.44 1fjpA2 ASN 30 HB2 0.03 0.12 0.16 -0.04 2.88 3.15 1fjpA2 ASN 30 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 1fjpA2 ASN 30 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1fjpA2 ASN 30 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1fjpA2 LEU 31 H 0.07 0.55 -0.44 -0.55 8.37 8.00 1fjpA2 LEU 31 HA 0.07 -0.04 0.34 -0.75 4.35 3.96 1fjpA2 LEU 31 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 1fjpA2 LEU 31 HB3 0.07 0.28 0.07 -0.04 1.64 2.01 1fjpA2 LEU 31 HG 0.03 -0.00 -0.13 -0.04 1.64 1.49 1fjpA2 LEU 31 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 1fjpA2 LEU 31 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1fjpA2 PHE 32 H 0.22 0.51 -0.35 -0.55 8.34 8.17 1fjpA2 PHE 32 HA 0.10 0.04 0.49 -0.75 4.62 4.49 1fjpA2 PHE 32 HB2 0.02 0.06 0.18 -0.04 3.15 3.37 1fjpA2 PHE 32 HB3 0.03 0.08 0.29 -0.04 3.06 3.42 1fjpA2 PHE 32 HD2 0.05 -0.01 0.02 -0.04 7.28 7.30 1fjpA2 PHE 32 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.36 1fjpA2 PHE 32 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.29 1fjpA2 ILE 33 H 0.17 0.34 0.09 -0.55 8.25 8.30 1fjpA2 ILE 33 HA -0.24 0.03 0.36 -0.75 4.18 3.58 1fjpA2 ILE 33 HB 0.07 0.02 0.13 -0.04 1.89 2.07 1fjpA2 ILE 33 HG12 -0.04 -0.00 0.05 -0.04 1.49 1.46 1fjpA2 ILE 33 HG13 0.01 0.00 0.00 -0.04 1.21 1.18 1fjpA2 ILE 33 HG23 0.04 0.04 0.09 -0.04 0.93 1.05 1fjpA2 ILE 33 HD13 -0.04 -0.00 -0.22 -0.04 0.88 0.58 1fjpA2 ASN 34 H 0.03 0.66 -0.23 -0.55 8.53 8.45 1fjpA2 ASN 34 HA -0.02 -0.02 0.45 -0.75 4.76 4.42 1fjpA2 ASN 34 HB2 0.02 0.01 0.10 -0.04 2.88 2.97 1fjpA2 ASN 34 HB3 0.06 0.09 0.14 -0.04 2.79 3.04 1fjpA2 ASN 34 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1fjpA2 ASN 34 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 1fjpA2 PHE 35 H 0.15 0.56 -0.11 -0.55 8.34 8.39 1fjpA2 PHE 35 HA -0.02 -0.07 0.41 -0.75 4.62 4.18 1fjpA2 PHE 35 HB2 0.00 0.13 0.28 -0.04 3.15 3.52 1fjpA2 PHE 35 HB3 -0.08 0.18 0.23 -0.04 3.06 3.35 1fjpA2 PHE 35 HD2 -0.01 0.00 0.04 -0.04 7.28 7.26 1fjpA2 PHE 35 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 1fjpA2 PHE 35 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1fjpA2 CYS 36 H -0.12 0.36 -0.79 -0.55 8.50 7.40 1fjpA2 CYS 36 HA -0.33 0.07 0.69 -0.75 4.58 4.25 1fjpA2 CYS 36 HB2 -0.32 -0.00 0.03 -0.04 2.97 2.63 1fjpA2 CYS 36 HB3 -0.23 0.17 0.10 -0.04 2.97 2.97 1fjpA2 LEU 37 H -0.10 0.57 0.05 -0.55 8.37 8.34 1fjpA2 LEU 37 HA -0.05 0.10 0.72 -0.75 4.35 4.37 1fjpA2 LEU 37 HB2 -0.07 0.09 0.13 -0.04 1.64 1.76 1fjpA2 LEU 37 HB3 -0.06 0.01 0.25 -0.04 1.64 1.80 1fjpA2 LEU 37 HG -0.11 -0.04 -0.11 -0.04 1.64 1.34 1fjpA2 LEU 37 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.92 1fjpA2 LEU 37 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 1fjpA2 ILE 38 H -0.05 0.56 0.13 -0.55 8.25 8.34 1fjpA2 ILE 38 HA 0.11 0.07 0.55 -0.75 4.18 4.15 1fjpA2 ILE 38 HB 0.01 0.06 0.11 -0.04 1.89 2.02 1fjpA2 ILE 38 HG12 0.02 0.02 -0.00 -0.04 1.49 1.48 1fjpA2 ILE 38 HG13 -0.02 -0.00 0.00 -0.04 1.21 1.15 1fjpA2 ILE 38 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1fjpA2 ILE 38 HD13 -0.03 0.04 0.01 -0.04 0.88 0.86 1fjpA2 LEU 39 H -0.15 0.28 -0.13 -0.55 8.37 7.82 1fjpA2 LEU 39 HA -0.10 0.03 0.34 -0.75 4.35 3.86 1fjpA2 LEU 39 HB2 -0.54 0.26 0.26 -0.04 1.64 1.58 1fjpA2 LEU 39 HB3 -0.31 -0.01 0.08 -0.04 1.64 1.36 1fjpA2 LEU 39 HG -0.21 -0.04 0.08 -0.04 1.64 1.43 1fjpA2 LEU 39 HD13 -0.51 -0.00 0.03 -0.04 0.93 0.41 1fjpA2 LEU 39 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 1fjpA2 ILE 40 H -0.08 0.17 -0.62 -0.55 8.25 7.18 1fjpA2 ILE 40 HA -0.05 0.10 0.57 -0.75 4.18 4.05 1fjpA2 ILE 40 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 1fjpA2 ILE 40 HG12 -0.03 -0.00 0.04 -0.04 1.49 1.46 1fjpA2 ILE 40 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.20 1fjpA2 ILE 40 HG23 -0.09 0.06 0.02 -0.04 0.93 0.89 1fjpA2 ILE 40 HD13 -0.03 0.01 0.11 -0.04 0.88 0.94 1fjpA2 PHE 41 H 0.13 0.44 -0.12 -0.55 8.34 8.23 1fjpA2 PHE 41 HA -0.03 -0.04 0.44 -0.75 4.62 4.23 1fjpA2 PHE 41 HB2 -0.04 0.22 0.26 -0.04 3.15 3.56 1fjpA2 PHE 41 HB3 -0.04 0.04 0.26 -0.04 3.06 3.28 1fjpA2 PHE 41 HD2 -0.02 0.01 0.02 -0.04 7.28 7.25 1fjpA2 PHE 41 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1fjpA2 PHE 41 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1fjpA2 LEU 42 H 0.03 0.57 -0.38 -0.55 8.37 8.04 1fjpA2 LEU 42 HA -0.23 -0.02 0.35 -0.75 4.35 3.71 1fjpA2 LEU 42 HB2 -0.04 0.19 0.01 -0.04 1.64 1.76 1fjpA2 LEU 42 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.55 1fjpA2 LEU 42 HG 0.06 0.24 0.05 -0.04 1.64 1.95 1fjpA2 LEU 42 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1fjpA2 LEU 42 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1fjpA2 LEU 43 H -0.09 0.57 -0.54 -0.55 8.37 7.76 1fjpA2 LEU 43 HA -0.08 0.09 0.63 -0.75 4.35 4.25 1fjpA2 LEU 43 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 1fjpA2 LEU 43 HB3 -0.05 0.16 0.21 -0.04 1.64 1.92 1fjpA2 LEU 43 HG -0.05 -0.04 -0.16 -0.04 1.64 1.36 1fjpA2 LEU 43 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 1fjpA2 LEU 43 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1fjpA2 LEU 44 H -0.12 0.37 0.06 -0.55 8.37 8.13 1fjpA2 LEU 44 HA -0.07 0.08 0.56 -0.75 4.35 4.16 1fjpA2 LEU 44 HB2 -0.09 0.07 0.22 -0.04 1.64 1.79 1fjpA2 LEU 44 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.57 1fjpA2 LEU 44 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 1fjpA2 LEU 44 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1fjpA2 LEU 44 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1fjpA2 ILE 45 H -0.40 0.57 0.04 -0.55 8.25 7.91 1fjpA2 ILE 45 HA -0.20 -0.00 0.36 -0.75 4.18 3.59 1fjpA2 ILE 45 HB -0.27 -0.03 0.05 -0.04 1.89 1.61 1fjpA2 ILE 45 HG12 -0.38 0.10 -0.00 -0.04 1.49 1.16 1fjpA2 ILE 45 HG13 -0.21 0.05 -0.23 -0.04 1.21 0.77 1fjpA2 ILE 45 HG23 -1.17 -0.02 0.06 -0.04 0.93 -0.24 1fjpA2 ILE 45 HD13 -0.30 -0.02 -0.03 -0.04 0.88 0.49 1fjpA2 CYS 46 H -0.14 0.20 -0.91 -0.55 8.50 7.10 1fjpA2 CYS 46 HA -0.07 0.04 0.49 -0.75 4.58 4.28 1fjpA2 CYS 46 HB2 -0.08 0.08 0.07 -0.04 2.97 3.00 1fjpA2 CYS 46 HB3 -0.07 0.24 0.07 -0.04 2.97 3.17 1fjpA2 ILE 47 H -0.07 0.43 -0.14 -0.55 8.25 7.92 1fjpA2 ILE 47 HA -0.03 0.04 0.37 -0.75 4.18 3.80 1fjpA2 ILE 47 HB -0.04 0.12 0.21 -0.04 1.89 2.13 1fjpA2 ILE 47 HG12 -0.06 0.18 0.32 -0.04 1.49 1.90 1fjpA2 ILE 47 HG13 -0.04 -0.08 0.12 -0.04 1.21 1.18 1fjpA2 ILE 47 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1fjpA2 ILE 47 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 1fjpA2 ILE 48 H -0.05 0.27 -0.25 -0.55 8.25 7.67 1fjpA2 ILE 48 HA -0.02 0.07 0.48 -0.75 4.18 3.96 1fjpA2 ILE 48 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 1fjpA2 ILE 48 HG12 -0.06 0.16 0.09 -0.04 1.49 1.64 1fjpA2 ILE 48 HG13 -0.04 0.04 -0.07 -0.04 1.21 1.10 1fjpA2 ILE 48 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 1fjpA2 ILE 48 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 1fjpA2 VAL 49 H -0.04 0.26 -0.23 -0.55 8.24 7.68 1fjpA2 VAL 49 HA -0.02 -0.00 0.43 -0.75 4.13 3.78 1fjpA2 VAL 49 HB -0.04 0.09 0.19 -0.04 2.12 2.31 1fjpA2 VAL 49 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.89 1fjpA2 VAL 49 HG23 -0.05 -0.02 0.08 -0.04 0.95 0.92 1fjpA2 MET 50 H -0.03 0.52 -0.29 -0.55 8.47 8.12 1fjpA2 MET 50 HA -0.02 0.05 0.49 -0.75 4.52 4.28 1fjpA2 MET 50 HB2 -0.02 0.11 0.08 -0.04 2.15 2.28 1fjpA2 MET 50 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.98 1fjpA2 MET 50 HG2 -0.03 0.15 0.04 -0.04 2.63 2.75 1fjpA2 MET 50 HG3 -0.03 -0.08 -0.03 -0.04 2.56 2.38 1fjpA2 MET 50 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.07 1fjpA2 LEU 51 H -0.02 0.12 -0.55 -0.55 8.37 7.38 1fjpA2 LEU 51 HA -0.01 0.13 0.87 -0.75 4.35 4.58 1fjpA2 LEU 51 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.71 1fjpA2 LEU 51 HB3 -0.01 -0.09 0.04 -0.04 1.64 1.54 1fjpA2 LEU 51 HG -0.02 0.15 -0.11 -0.04 1.64 1.63 1fjpA2 LEU 51 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.79 1fjpA2 LEU 51 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1fjpA2 LEU 52 H -0.01 0.67 0.11 -0.55 8.37 8.59 1fjpA2 LEU 52 HA -0.01 0.17 0.69 -0.75 4.35 4.45 1fjpA2 LEU 52 HB2 -0.01 0.10 0.09 -0.04 1.64 1.78 1fjpA2 LEU 52 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1fjpA2 LEU 52 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 1fjpA2 LEU 52 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1fjpA2 LEU 52 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.76