============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 5 0.900 -2.141 4.216 19.662 -99.200 -91.000 PHE 6 1.000 6.270 4.042 17.651 -99.200 -91.000 PHE 38 1.000 13.263 2.261 16.945 -99.200 -91.000 HIS 51 0.900 13.049 -6.963 17.536 -99.200 -91.000 PHE 54 1.000 5.704 -3.815 12.852 -99.200 -91.000 HIS 57 0.900 -4.344 -6.325 13.202 -99.200 -91.000 PHE 59 1.000 5.335 -10.524 10.851 -99.200 -91.000 TYR 77 0.840 17.469 -9.177 24.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cjeA1 LYS 6 HA 0.01 0.04 0.16 -0.75 4.32 3.78 1cjeA1 LYS 6 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 1cjeA1 LYS 6 HB3 0.00 -0.02 -0.16 -0.04 1.79 1.58 1cjeA1 LYS 6 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1cjeA1 LYS 6 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 1cjeA1 LYS 6 HD2 0.00 -0.06 -0.29 -0.04 1.69 1.31 1cjeA1 LYS 6 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1cjeA1 LYS 6 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1cjeA1 LYS 6 HE3 -0.00 -0.03 -0.26 -0.04 2.99 2.66 1cjeA1 ILE 7 H 0.01 0.60 0.27 -0.55 8.25 8.57 1cjeA1 ILE 7 HA 0.00 0.22 1.00 -0.75 4.18 4.65 1cjeA1 ILE 7 HB 0.01 -0.04 0.06 -0.04 1.89 1.87 1cjeA1 ILE 7 HG12 0.01 0.09 -0.08 -0.04 1.49 1.48 1cjeA1 ILE 7 HG13 0.01 -0.03 -0.28 -0.04 1.21 0.86 1cjeA1 ILE 7 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1cjeA1 ILE 7 HD13 0.02 -0.02 -0.31 -0.04 0.88 0.53 1cjeA1 THR 8 H -0.02 0.11 0.21 -0.55 8.28 8.03 1cjeA1 THR 8 HA -0.07 0.32 0.85 -0.75 4.39 4.74 1cjeA1 THR 8 HB -0.05 -0.08 0.15 -0.04 4.32 4.30 1cjeA1 THR 8 HG23 -0.29 0.02 -0.10 -0.04 1.22 0.82 1cjeA1 VAL 9 H -0.14 0.81 0.39 -0.55 8.24 8.75 1cjeA1 VAL 9 HA -0.17 0.16 0.86 -0.75 4.13 4.23 1cjeA1 VAL 9 HB 0.16 -0.03 -0.07 -0.04 2.12 2.14 1cjeA1 VAL 9 HG13 -0.29 -0.01 -0.20 -0.04 0.97 0.43 1cjeA1 VAL 9 HG23 0.01 0.02 -0.35 -0.04 0.95 0.58 1cjeA1 HIS 10 H -0.12 0.57 0.24 -0.55 8.41 8.55 1cjeA1 HIS 10 HA 0.09 0.26 1.03 -0.75 4.63 5.25 1cjeA1 HIS 10 HB2 -0.05 -0.01 0.18 -0.04 3.26 3.34 1cjeA1 HIS 10 HB3 -0.00 -0.04 -0.09 -0.04 3.20 3.02 1cjeA1 HIS 10 HD2 -0.01 0.26 -0.34 -0.04 6.97 6.83 1cjeA1 HIS 10 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.64 1cjeA1 PHE 11 H 0.31 0.84 0.34 -0.55 8.34 9.27 1cjeA1 PHE 11 HA -0.06 0.36 1.13 -0.75 4.62 5.29 1cjeA1 PHE 11 HB2 -0.07 -0.01 0.22 -0.04 3.15 3.25 1cjeA1 PHE 11 HB3 -0.09 -0.04 -0.04 -0.04 3.06 2.84 1cjeA1 PHE 11 HD2 -0.14 0.08 -0.17 -0.04 7.28 7.02 1cjeA1 PHE 11 HE2 -0.16 -0.01 -0.18 -0.04 7.38 6.99 1cjeA1 PHE 11 HZ -0.09 -0.03 -0.12 -0.04 7.32 7.03 1cjeA1 ILE 12 H -0.01 0.71 0.30 -0.55 8.25 8.69 1cjeA1 ILE 12 HA 0.03 0.18 0.78 -0.75 4.18 4.42 1cjeA1 ILE 12 HB -0.02 -0.09 0.20 -0.04 1.89 1.94 1cjeA1 ILE 12 HG12 -0.00 0.01 -0.13 -0.04 1.49 1.32 1cjeA1 ILE 12 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.98 1cjeA1 ILE 12 HG23 -0.00 0.05 -0.15 -0.04 0.93 0.79 1cjeA1 ILE 12 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1cjeA1 ASN 13 H 0.04 0.59 0.28 -0.55 8.53 8.89 1cjeA1 ASN 13 HA 0.04 0.06 0.43 -0.75 4.76 4.53 1cjeA1 ASN 13 HB2 0.02 0.13 0.14 -0.04 2.88 3.12 1cjeA1 ASN 13 HB3 0.01 -0.20 0.06 -0.04 2.79 2.62 1cjeA1 ASN 13 HD21 -0.02 0.01 -0.16 -0.04 7.03 6.82 1cjeA1 ASN 13 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1cjeA1 ARG 14 H 0.03 0.12 0.19 -0.55 8.46 8.25 1cjeA1 ARG 14 HA 0.02 0.21 0.43 -0.75 4.34 4.25 1cjeA1 ARG 14 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 1cjeA1 ARG 14 HB3 0.03 0.04 0.13 -0.04 1.80 1.97 1cjeA1 ARG 14 HG2 0.04 0.34 -0.03 -0.04 1.67 1.98 1cjeA1 ARG 14 HG3 0.05 -0.18 0.10 -0.04 1.67 1.59 1cjeA1 ARG 14 HD2 0.04 -0.09 -0.00 -0.04 3.22 3.13 1cjeA1 ARG 14 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.12 1cjeA1 ASP 15 H 0.01 -0.03 -0.25 -0.55 8.40 7.59 1cjeA1 ASP 15 HA 0.01 0.15 0.45 -0.75 4.63 4.49 1cjeA1 ASP 15 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1cjeA1 ASP 15 HB3 0.01 0.02 0.08 -0.04 2.70 2.76 1cjeA1 GLY 16 H 0.01 0.46 -0.63 -0.55 8.43 7.72 1cjeA1 GLY 16 HA2 0.00 0.07 0.22 -0.51 4.01 3.79 1cjeA1 GLY 16 HA3 0.00 0.14 0.63 -0.51 4.01 4.27 1cjeA1 GLU 17 H 0.01 -0.09 -0.39 -0.55 8.60 7.58 1cjeA1 GLU 17 HA 0.01 0.13 0.50 -0.75 4.29 4.17 1cjeA1 GLU 17 HB2 0.01 -0.10 0.02 -0.04 2.09 1.97 1cjeA1 GLU 17 HB3 0.01 0.02 -0.14 -0.04 1.99 1.84 1cjeA1 GLU 17 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 1cjeA1 GLU 17 HG3 0.00 0.04 -0.05 -0.04 2.34 2.29 1cjeA1 THR 18 H 0.01 0.18 0.17 -0.55 8.28 8.09 1cjeA1 THR 18 HA 0.04 0.21 0.91 -0.75 4.39 4.81 1cjeA1 THR 18 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 1cjeA1 THR 18 HG23 0.05 -0.02 -0.27 -0.04 1.22 0.94 1cjeA1 LEU 19 H 0.10 0.96 0.35 -0.55 8.37 9.24 1cjeA1 LEU 19 HA 0.04 0.16 0.93 -0.75 4.35 4.72 1cjeA1 LEU 19 HB2 0.04 -0.05 0.27 -0.04 1.64 1.87 1cjeA1 LEU 19 HB3 -0.04 0.06 0.05 -0.04 1.64 1.67 1cjeA1 LEU 19 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 1cjeA1 LEU 19 HD13 -0.09 -0.00 0.07 -0.04 0.93 0.86 1cjeA1 LEU 19 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.73 1cjeA1 THR 20 H 0.07 0.23 0.17 -0.55 8.28 8.20 1cjeA1 THR 20 HA 0.08 0.20 0.97 -0.75 4.39 4.89 1cjeA1 THR 20 HB 0.09 -0.00 0.16 -0.04 4.32 4.53 1cjeA1 THR 20 HG23 -0.02 -0.00 -0.16 -0.04 1.22 1.00 1cjeA1 THR 21 H -0.01 0.72 0.40 -0.55 8.28 8.84 1cjeA1 THR 21 HA -0.02 0.19 0.86 -0.75 4.39 4.67 1cjeA1 THR 21 HB -0.07 0.00 -0.20 -0.04 4.32 4.02 1cjeA1 THR 21 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1cjeA1 LYS 22 H -0.02 0.24 0.19 -0.55 8.42 8.28 1cjeA1 LYS 22 HA -0.02 0.33 0.99 -0.75 4.32 4.86 1cjeA1 LYS 22 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 1cjeA1 LYS 22 HB3 -0.01 0.02 -0.12 -0.04 1.79 1.64 1cjeA1 LYS 22 HG2 -0.02 -0.09 -0.33 -0.04 1.46 0.99 1cjeA1 LYS 22 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 1cjeA1 LYS 22 HD2 -0.01 0.04 -0.30 -0.04 1.69 1.38 1cjeA1 LYS 22 HD3 -0.02 0.00 -0.30 -0.04 1.68 1.31 1cjeA1 LYS 22 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1cjeA1 LYS 22 HE3 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1cjeA1 GLY 23 H 0.01 0.63 0.29 -0.55 8.43 8.81 1cjeA1 GLY 23 HA2 0.01 0.17 0.81 -0.51 4.01 4.49 1cjeA1 GLY 23 HA3 0.03 -0.00 0.19 -0.51 4.01 3.71 1cjeA1 LYS 24 H 0.01 0.14 0.09 -0.55 8.42 8.11 1cjeA1 LYS 24 HA 0.01 0.16 0.68 -0.75 4.32 4.42 1cjeA1 LYS 24 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 1cjeA1 LYS 24 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1cjeA1 LYS 24 HG2 0.01 0.20 -0.17 -0.04 1.46 1.46 1cjeA1 LYS 24 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1cjeA1 LYS 24 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1cjeA1 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1cjeA1 LYS 24 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1cjeA1 LYS 24 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1cjeA1 ILE 25 H 0.01 0.21 0.13 -0.55 8.25 8.05 1cjeA1 ILE 25 HA 0.02 -0.01 0.26 -0.75 4.18 3.70 1cjeA1 ILE 25 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1cjeA1 ILE 25 HG12 0.01 0.08 0.04 -0.04 1.49 1.58 1cjeA1 ILE 25 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 1cjeA1 ILE 25 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 1cjeA1 ILE 25 HD13 0.02 -0.04 -0.31 -0.04 0.88 0.50 1cjeA1 GLY 26 H 0.02 0.43 0.23 -0.55 8.43 8.57 1cjeA1 GLY 26 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1cjeA1 GLY 26 HA3 0.02 0.16 0.72 -0.51 4.01 4.40 1cjeA1 ASP 27 H 0.03 0.43 -0.13 -0.55 8.40 8.18 1cjeA1 ASP 27 HA 0.03 0.12 0.65 -0.75 4.63 4.68 1cjeA1 ASP 27 HB2 0.03 0.17 0.08 -0.04 2.71 2.95 1cjeA1 ASP 27 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 1cjeA1 SER 28 H 0.05 0.09 0.19 -0.55 8.46 8.24 1cjeA1 SER 28 HA 0.08 0.51 0.64 -0.75 4.49 4.96 1cjeA1 SER 28 HB2 0.09 0.13 0.11 -0.04 3.95 4.24 1cjeA1 SER 28 HB3 0.06 0.14 0.10 -0.04 3.93 4.19 1cjeA1 LEU 29 H 0.15 0.63 0.25 -0.55 8.37 8.86 1cjeA1 LEU 29 HA 0.18 0.10 0.34 -0.75 4.35 4.21 1cjeA1 LEU 29 HB2 0.26 0.02 0.10 -0.04 1.64 1.99 1cjeA1 LEU 29 HB3 0.28 -0.01 -0.02 -0.04 1.64 1.85 1cjeA1 LEU 29 HG 0.17 0.11 -0.05 -0.04 1.64 1.83 1cjeA1 LEU 29 HD13 0.26 0.00 -0.06 -0.04 0.93 1.09 1cjeA1 LEU 29 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 1cjeA1 LEU 30 H 0.18 0.13 -0.43 -0.55 8.37 7.71 1cjeA1 LEU 30 HA 0.33 0.13 0.40 -0.75 4.35 4.45 1cjeA1 LEU 30 HB2 0.25 -0.12 -0.04 -0.04 1.64 1.69 1cjeA1 LEU 30 HB3 0.14 0.06 -0.02 -0.04 1.64 1.78 1cjeA1 LEU 30 HG 0.12 0.10 -0.19 -0.04 1.64 1.63 1cjeA1 LEU 30 HD13 0.34 0.01 -0.05 -0.04 0.93 1.19 1cjeA1 LEU 30 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 1cjeA1 ASP 31 H 0.09 0.11 -0.29 -0.55 8.40 7.76 1cjeA1 ASP 31 HA 0.04 0.07 0.39 -0.75 4.63 4.37 1cjeA1 ASP 31 HB2 0.05 0.17 0.12 -0.04 2.71 3.01 1cjeA1 ASP 31 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1cjeA1 VAL 32 H 0.06 0.29 -0.44 -0.55 8.24 7.60 1cjeA1 VAL 32 HA -0.01 0.08 0.36 -0.75 4.13 3.80 1cjeA1 VAL 32 HB 0.10 0.12 0.02 -0.04 2.12 2.32 1cjeA1 VAL 32 HG13 0.01 0.02 -0.27 -0.04 0.97 0.68 1cjeA1 VAL 32 HG23 0.08 0.03 -0.13 -0.04 0.95 0.89 1cjeA1 VAL 33 H -0.09 0.36 -0.22 -0.55 8.24 7.74 1cjeA1 VAL 33 HA -0.41 0.03 0.33 -0.75 4.13 3.33 1cjeA1 VAL 33 HB -0.18 0.00 0.12 -0.04 2.12 2.02 1cjeA1 VAL 33 HG13 -0.38 -0.01 -0.17 -0.04 0.97 0.36 1cjeA1 VAL 33 HG23 -0.79 0.09 -0.01 -0.04 0.95 0.20 1cjeA1 VAL 34 H -0.03 0.64 -0.05 -0.55 8.24 8.25 1cjeA1 VAL 34 HA -0.03 0.07 0.40 -0.75 4.13 3.82 1cjeA1 VAL 34 HB 0.02 -0.04 0.15 -0.04 2.12 2.20 1cjeA1 VAL 34 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1cjeA1 VAL 34 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 1cjeA1 GLN 35 H -0.02 0.49 -0.02 -0.55 8.47 8.37 1cjeA1 GLN 35 HA -0.02 0.02 0.41 -0.75 4.36 4.02 1cjeA1 GLN 35 HB2 -0.02 0.16 0.16 -0.04 2.15 2.41 1cjeA1 GLN 35 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1cjeA1 GLN 35 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 1cjeA1 GLN 35 HG3 0.00 -0.05 0.16 -0.04 2.39 2.46 1cjeA1 GLN 35 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1cjeA1 GLN 35 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 1cjeA1 ASN 36 H -0.07 0.39 -0.41 -0.55 8.53 7.89 1cjeA1 ASN 36 HA -0.05 0.11 0.74 -0.75 4.76 4.80 1cjeA1 ASN 36 HB2 -0.13 0.31 0.11 -0.04 2.88 3.14 1cjeA1 ASN 36 HB3 -0.09 -0.09 0.12 -0.04 2.79 2.68 1cjeA1 ASN 36 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 1cjeA1 ASN 36 HD22 -0.04 -0.06 -0.05 -0.04 7.74 7.55 1cjeA1 ASN 37 H -0.07 0.32 -0.57 -0.55 8.53 7.67 1cjeA1 ASN 37 HA -0.06 0.05 0.39 -0.75 4.76 4.38 1cjeA1 ASN 37 HB2 -0.04 0.01 -0.12 -0.04 2.88 2.69 1cjeA1 ASN 37 HB3 -0.05 0.04 0.05 -0.04 2.79 2.79 1cjeA1 ASN 37 HD21 -0.03 -0.07 -0.00 -0.04 7.03 6.89 1cjeA1 ASN 37 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.72 1cjeA1 LEU 38 H -0.17 0.51 0.05 -0.55 8.37 8.22 1cjeA1 LEU 38 HA -0.15 0.11 0.51 -0.75 4.35 4.07 1cjeA1 LEU 38 HB2 -0.35 -0.03 0.03 -0.04 1.64 1.25 1cjeA1 LEU 38 HB3 -0.32 -0.20 0.06 -0.04 1.64 1.14 1cjeA1 LEU 38 HG -0.35 0.14 -0.05 -0.04 1.64 1.34 1cjeA1 LEU 38 HD13 -1.07 -0.04 -0.10 -0.04 0.93 -0.32 1cjeA1 LEU 38 HD23 -0.22 0.03 -0.12 -0.04 0.89 0.54 1cjeA1 ASP 39 H -0.11 0.06 0.14 -0.55 8.40 7.95 1cjeA1 ASP 39 HA -0.05 0.17 0.39 -0.75 4.63 4.39 1cjeA1 ASP 39 HB2 -0.04 -0.10 0.08 -0.04 2.71 2.60 1cjeA1 ASP 39 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.65 1cjeA1 ILE 40 H -0.11 0.00 -0.12 -0.55 8.25 7.46 1cjeA1 ILE 40 HA 0.00 -0.10 0.33 -0.75 4.18 3.66 1cjeA1 ILE 40 HB -0.19 0.01 -0.06 -0.04 1.89 1.61 1cjeA1 ILE 40 HG12 -0.14 0.05 -0.05 -0.04 1.49 1.31 1cjeA1 ILE 40 HG13 -0.03 -0.05 0.04 -0.04 1.21 1.12 1cjeA1 ILE 40 HG23 0.18 0.02 -0.15 -0.04 0.93 0.94 1cjeA1 ILE 40 HD13 -0.27 0.03 -0.01 -0.04 0.88 0.59 1cjeA1 ASP 41 H 0.05 0.03 0.17 -0.55 8.40 8.10 1cjeA1 ASP 41 HA 0.04 0.21 0.79 -0.75 4.63 4.92 1cjeA1 ASP 41 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 1cjeA1 ASP 41 HB3 0.03 -0.01 0.00 -0.04 2.70 2.69 1cjeA1 GLY 42 H 0.05 0.19 0.15 -0.55 8.43 8.27 1cjeA1 GLY 42 HA2 0.05 0.02 0.27 -0.51 4.01 3.84 1cjeA1 GLY 42 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 1cjeA1 PHE 43 H 0.19 0.22 -0.44 -0.55 8.34 7.77 1cjeA1 PHE 43 HA 0.04 0.22 0.68 -0.75 4.62 4.80 1cjeA1 PHE 43 HB2 0.02 0.08 -0.22 -0.04 3.15 2.98 1cjeA1 PHE 43 HB3 0.00 0.06 -0.08 -0.04 3.06 3.00 1cjeA1 PHE 43 HD2 0.04 0.04 -0.26 -0.04 7.28 7.06 1cjeA1 PHE 43 HE2 0.09 -0.00 -0.19 -0.04 7.38 7.24 1cjeA1 PHE 43 HZ 0.14 -0.03 -0.10 -0.04 7.32 7.29 1cjeA1 GLY 44 H -0.33 0.02 -0.18 -0.55 8.43 7.40 1cjeA1 GLY 44 HA2 -0.09 -0.20 0.23 -0.51 4.01 3.44 1cjeA1 GLY 44 HA3 0.11 0.22 0.47 -0.51 4.01 4.29 1cjeA1 ALA 45 H -0.04 0.04 -0.03 -0.55 8.40 7.82 1cjeA1 ALA 45 HA 0.01 0.25 0.30 -0.75 4.34 4.14 1cjeA1 ALA 45 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1cjeA1 CYS 46 H -0.02 -0.09 -0.06 -0.55 8.50 7.79 1cjeA1 CYS 46 HA 0.00 0.31 0.51 -0.75 4.58 4.65 1cjeA1 CYS 46 HB2 -0.00 0.21 0.08 -0.04 2.97 3.22 1cjeA1 CYS 46 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 1cjeA1 GLU 47 H 0.01 0.21 -0.96 -0.55 8.60 7.31 1cjeA1 GLU 47 HA 0.03 0.08 0.21 -0.75 4.29 3.85 1cjeA1 GLU 47 HB2 0.01 0.11 -0.06 -0.04 2.09 2.12 1cjeA1 GLU 47 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1cjeA1 GLU 47 HG2 0.02 0.13 -0.01 -0.04 2.34 2.44 1cjeA1 GLU 47 HG3 0.01 0.07 -0.22 -0.04 2.34 2.16 1cjeA1 GLY 48 H 0.01 -0.12 -0.21 -0.55 8.43 7.56 1cjeA1 GLY 48 HA2 0.02 -0.14 0.23 -0.51 4.01 3.61 1cjeA1 GLY 48 HA3 0.03 0.22 0.42 -0.51 4.01 4.16 1cjeA1 THR 49 H 0.00 0.06 -0.40 -0.55 8.28 7.39 1cjeA1 THR 49 HA 0.01 0.24 0.54 -0.75 4.39 4.43 1cjeA1 THR 49 HB 0.00 -0.21 0.02 -0.04 4.32 4.09 1cjeA1 THR 49 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1cjeA1 LEU 50 H -0.00 -0.13 -0.37 -0.55 8.37 7.33 1cjeA1 LEU 50 HA -0.00 -0.04 0.20 -0.75 4.35 3.75 1cjeA1 LEU 50 HB2 0.00 0.03 -0.53 -0.04 1.64 1.11 1cjeA1 LEU 50 HB3 -0.00 0.18 0.17 -0.04 1.64 1.95 1cjeA1 LEU 50 HG -0.00 0.07 -0.11 -0.04 1.64 1.55 1cjeA1 LEU 50 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.84 1cjeA1 LEU 50 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1cjeA1 ALA 51 H -0.01 -0.23 -0.23 -0.55 8.40 7.39 1cjeA1 ALA 51 HA -0.00 0.30 0.79 -0.75 4.34 4.67 1cjeA1 ALA 51 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 1cjeA1 CYS 52 H -0.01 -0.20 0.00 -0.55 8.50 7.74 1cjeA1 CYS 52 HA -0.01 0.41 0.85 -0.75 4.58 5.08 1cjeA1 CYS 52 HB2 -0.02 0.03 0.23 -0.04 2.97 3.17 1cjeA1 CYS 52 HB3 -0.01 0.13 -0.03 -0.04 2.97 3.01 1cjeA1 SER 53 H -0.02 0.13 0.19 -0.55 8.46 8.21 1cjeA1 SER 53 HA -0.03 0.08 0.59 -0.75 4.49 4.37 1cjeA1 SER 53 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 1cjeA1 SER 53 HB3 -0.01 0.20 -0.28 -0.04 3.93 3.79 1cjeA1 THR 54 H -0.06 -0.04 0.21 -0.55 8.28 7.84 1cjeA1 THR 54 HA -0.04 0.30 0.57 -0.75 4.39 4.46 1cjeA1 THR 54 HB -0.08 0.57 0.43 -0.04 4.32 5.19 1cjeA1 THR 54 HG23 -0.02 0.01 0.16 -0.04 1.22 1.33 1cjeA1 CYS 55 H -0.23 -0.03 -0.38 -0.55 8.50 7.31 1cjeA1 CYS 55 HA -2.19 0.27 0.65 -0.75 4.58 2.56 1cjeA1 CYS 55 HB2 -0.25 -0.01 0.12 -0.04 2.97 2.79 1cjeA1 CYS 55 HB3 -0.40 -0.07 0.04 -0.04 2.97 2.50 1cjeA1 HIS 56 H -0.02 0.32 -0.48 -0.55 8.41 7.69 1cjeA1 HIS 56 HA 0.04 -0.03 0.45 -0.75 4.63 4.34 1cjeA1 HIS 56 HB2 0.01 0.06 0.20 -0.04 3.26 3.49 1cjeA1 HIS 56 HB3 0.03 0.03 0.17 -0.04 3.20 3.38 1cjeA1 HIS 56 HD2 0.10 0.08 -0.05 -0.04 6.97 7.05 1cjeA1 HIS 56 HE1 -0.02 0.10 -0.48 -0.04 7.75 7.31 1cjeA1 LEU 57 H 0.43 0.63 0.50 -0.55 8.37 9.38 1cjeA1 LEU 57 HA 0.06 0.31 0.98 -0.75 4.35 4.94 1cjeA1 LEU 57 HB2 0.30 -0.08 0.10 -0.04 1.64 1.92 1cjeA1 LEU 57 HB3 -0.29 0.00 -0.05 -0.04 1.64 1.25 1cjeA1 LEU 57 HG 0.48 0.10 -0.29 -0.04 1.64 1.89 1cjeA1 LEU 57 HD13 0.19 -0.05 -0.07 -0.04 0.93 0.96 1cjeA1 LEU 57 HD23 0.07 0.03 -0.12 -0.04 0.89 0.83 1cjeA1 ILE 58 H -0.11 0.60 0.31 -0.55 8.25 8.50 1cjeA1 ILE 58 HA 0.18 0.18 0.94 -0.75 4.18 4.72 1cjeA1 ILE 58 HB -0.07 -0.06 0.13 -0.04 1.89 1.86 1cjeA1 ILE 58 HG12 0.04 -0.05 -0.17 -0.04 1.49 1.28 1cjeA1 ILE 58 HG13 -0.19 0.03 -0.19 -0.04 1.21 0.83 1cjeA1 ILE 58 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.75 1cjeA1 ILE 58 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.61 1cjeA1 PHE 59 H 0.37 0.69 0.29 -0.55 8.34 9.14 1cjeA1 PHE 59 HA -0.03 0.23 1.00 -0.75 4.62 5.07 1cjeA1 PHE 59 HB2 0.15 0.06 -0.00 -0.04 3.15 3.31 1cjeA1 PHE 59 HB3 0.03 -0.10 0.07 -0.04 3.06 3.02 1cjeA1 PHE 59 HD2 0.05 0.07 -0.10 -0.04 7.28 7.26 1cjeA1 PHE 59 HE2 0.06 0.02 -0.15 -0.04 7.38 7.27 1cjeA1 PHE 59 HZ 0.07 -0.06 -0.15 -0.04 7.32 7.13 1cjeA1 GLU 60 H 0.09 0.16 0.22 -0.55 8.60 8.53 1cjeA1 GLU 60 HA 0.05 0.14 0.70 -0.75 4.29 4.43 1cjeA1 GLU 60 HB2 0.05 -0.10 0.04 -0.04 2.09 2.04 1cjeA1 GLU 60 HB3 0.08 0.11 0.16 -0.04 1.99 2.30 1cjeA1 GLU 60 HG2 -0.01 0.15 0.28 -0.04 2.34 2.72 1cjeA1 GLU 60 HG3 -0.16 -0.09 0.17 -0.04 2.34 2.22 1cjeA1 GLN 61 H 0.08 0.22 0.19 -0.55 8.47 8.41 1cjeA1 GLN 61 HA 0.13 0.09 0.32 -0.75 4.36 4.14 1cjeA1 GLN 61 HB2 0.06 0.04 0.16 -0.04 2.15 2.38 1cjeA1 GLN 61 HB3 0.12 -0.03 0.12 -0.04 2.02 2.19 1cjeA1 GLN 61 HG2 0.07 0.03 -0.00 -0.04 2.40 2.46 1cjeA1 GLN 61 HG3 0.11 0.03 -0.19 -0.04 2.39 2.29 1cjeA1 GLN 61 HE21 0.07 0.06 -0.04 -0.04 6.97 7.02 1cjeA1 GLN 61 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1cjeA1 HIS 62 H 0.29 0.08 -0.19 -0.55 8.41 8.05 1cjeA1 HIS 62 HA 0.06 0.11 0.40 -0.75 4.63 4.44 1cjeA1 HIS 62 HB2 0.03 0.06 0.06 -0.04 3.26 3.38 1cjeA1 HIS 62 HB3 0.04 -0.01 0.07 -0.04 3.20 3.25 1cjeA1 HIS 62 HD2 0.03 0.05 -0.15 -0.04 6.97 6.86 1cjeA1 HIS 62 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1cjeA1 ILE 63 H -0.33 0.36 -0.19 -0.55 8.25 7.55 1cjeA1 ILE 63 HA -0.10 0.16 0.62 -0.75 4.18 4.10 1cjeA1 ILE 63 HB -0.03 -0.02 0.14 -0.04 1.89 1.93 1cjeA1 ILE 63 HG12 -0.88 -0.08 -0.03 -0.04 1.49 0.45 1cjeA1 ILE 63 HG13 -0.12 -0.03 0.02 -0.04 1.21 1.04 1cjeA1 ILE 63 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.80 1cjeA1 ILE 63 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.77 1cjeA1 PHE 64 H 0.14 0.54 -0.05 -0.55 8.34 8.42 1cjeA1 PHE 64 HA -0.24 -0.00 0.28 -0.75 4.62 3.91 1cjeA1 PHE 64 HB2 0.01 -0.06 -0.15 -0.04 3.15 2.91 1cjeA1 PHE 64 HB3 -0.02 0.09 0.03 -0.04 3.06 3.12 1cjeA1 PHE 64 HD2 -0.12 -0.03 -0.14 -0.04 7.28 6.95 1cjeA1 PHE 64 HE2 -0.05 0.05 -0.14 -0.04 7.38 7.20 1cjeA1 PHE 64 HZ -0.04 -0.00 0.01 -0.04 7.32 7.25 1cjeA1 GLU 65 H 0.08 0.48 -0.21 -0.55 8.60 8.40 1cjeA1 GLU 65 HA -0.18 0.03 0.30 -0.75 4.29 3.69 1cjeA1 GLU 65 HB2 0.03 0.06 0.02 -0.04 2.09 2.16 1cjeA1 GLU 65 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 1cjeA1 GLU 65 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 1cjeA1 GLU 65 HG3 0.14 0.02 0.04 -0.04 2.34 2.49 1cjeA1 LYS 66 H -0.10 0.33 -0.54 -0.55 8.42 7.56 1cjeA1 LYS 66 HA -0.08 0.19 0.81 -0.75 4.32 4.49 1cjeA1 LYS 66 HB2 -0.04 0.05 0.04 -0.04 1.87 1.89 1cjeA1 LYS 66 HB3 -0.04 -0.09 0.12 -0.04 1.79 1.74 1cjeA1 LYS 66 HG2 -0.00 0.07 -0.08 -0.04 1.46 1.41 1cjeA1 LYS 66 HG3 0.00 -0.05 0.00 -0.04 1.46 1.37 1cjeA1 LYS 66 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 1cjeA1 LYS 66 HD3 -0.04 0.16 -0.14 -0.04 1.68 1.63 1cjeA1 LYS 66 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1cjeA1 LYS 66 HE3 0.00 -0.01 -0.14 -0.04 2.99 2.79 1cjeA1 LEU 67 H -0.26 0.39 -0.23 -0.55 8.37 7.72 1cjeA1 LEU 67 HA -0.14 -0.04 0.44 -0.75 4.35 3.86 1cjeA1 LEU 67 HB2 -0.39 0.10 0.02 -0.04 1.64 1.33 1cjeA1 LEU 67 HB3 -0.24 -0.10 0.05 -0.04 1.64 1.31 1cjeA1 LEU 67 HG -0.33 0.21 0.08 -0.04 1.64 1.57 1cjeA1 LEU 67 HD13 -0.71 -0.04 -0.09 -0.04 0.93 0.06 1cjeA1 LEU 67 HD23 -0.18 -0.05 -0.11 -0.04 0.89 0.51 1cjeA1 GLU 68 H -0.10 0.01 0.13 -0.55 8.60 8.10 1cjeA1 GLU 68 HA -0.07 0.03 0.37 -0.75 4.29 3.87 1cjeA1 GLU 68 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 1cjeA1 GLU 68 HB3 -0.05 0.02 0.07 -0.04 1.99 1.99 1cjeA1 GLU 68 HG2 -0.05 -0.05 0.15 -0.04 2.34 2.35 1cjeA1 GLU 68 HG3 -0.03 0.02 0.08 -0.04 2.34 2.36 1cjeA1 ALA 69 H -0.07 0.05 0.15 -0.55 8.40 7.99 1cjeA1 ALA 69 HA -0.10 0.08 0.41 -0.75 4.34 3.98 1cjeA1 ALA 69 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 1cjeA1 ILE 70 H -0.09 0.13 0.17 -0.55 8.25 7.91 1cjeA1 ILE 70 HA -0.05 0.03 0.47 -0.75 4.18 3.87 1cjeA1 ILE 70 HB -0.06 0.09 0.11 -0.04 1.89 1.99 1cjeA1 ILE 70 HG12 -0.02 0.13 -0.08 -0.04 1.49 1.48 1cjeA1 ILE 70 HG13 -0.02 -0.08 0.07 -0.04 1.21 1.13 1cjeA1 ILE 70 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1cjeA1 ILE 70 HD13 0.00 0.01 -0.09 -0.04 0.88 0.75 1cjeA1 THR 71 H -0.02 0.06 0.22 -0.55 8.28 7.99 1cjeA1 THR 71 HA -0.02 0.24 0.66 -0.75 4.39 4.52 1cjeA1 THR 71 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 1cjeA1 THR 71 HG23 -0.02 0.07 0.06 -0.04 1.22 1.29 1cjeA1 ASP 72 H -0.01 0.24 0.18 -0.55 8.40 8.26 1cjeA1 ASP 72 HA -0.01 0.11 0.39 -0.75 4.63 4.37 1cjeA1 ASP 72 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 1cjeA1 ASP 72 HB3 -0.01 0.05 0.08 -0.04 2.70 2.79 1cjeA1 GLU 73 H -0.01 0.03 -0.28 -0.55 8.60 7.80 1cjeA1 GLU 73 HA -0.01 0.14 0.40 -0.75 4.29 4.07 1cjeA1 GLU 73 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1cjeA1 GLU 73 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1cjeA1 GLU 73 HG2 -0.00 0.08 -0.03 -0.04 2.34 2.35 1cjeA1 GLU 73 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1cjeA1 GLU 74 H -0.01 0.06 -0.12 -0.55 8.60 7.99 1cjeA1 GLU 74 HA -0.01 0.08 0.44 -0.75 4.29 4.05 1cjeA1 GLU 74 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 1cjeA1 GLU 74 HB3 -0.01 0.07 0.13 -0.04 1.99 2.13 1cjeA1 GLU 74 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 1cjeA1 GLU 74 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1cjeA1 ASN 75 H -0.01 0.58 -0.14 -0.55 8.53 8.42 1cjeA1 ASN 75 HA -0.01 0.02 0.34 -0.75 4.76 4.36 1cjeA1 ASN 75 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.88 1cjeA1 ASN 75 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.82 1cjeA1 ASN 75 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.92 1cjeA1 ASN 75 HD22 -0.00 -0.00 -0.12 -0.04 7.74 7.58 1cjeA1 ASP 76 H -0.01 0.69 -0.12 -0.55 8.40 8.42 1cjeA1 ASP 76 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1cjeA1 ASP 76 HB2 -0.01 0.09 0.13 -0.04 2.71 2.89 1cjeA1 ASP 76 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.62 1cjeA1 MET 77 H -0.01 0.31 -0.31 -0.55 8.47 7.91 1cjeA1 MET 77 HA -0.01 0.09 0.47 -0.75 4.52 4.32 1cjeA1 MET 77 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 1cjeA1 MET 77 HB3 -0.01 0.01 0.09 -0.04 2.03 2.08 1cjeA1 MET 77 HG2 -0.01 0.01 -0.26 -0.04 2.63 2.33 1cjeA1 MET 77 HG3 -0.02 -0.10 -0.36 -0.04 2.56 2.05 1cjeA1 MET 77 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.98 1cjeA1 LEU 78 H -0.03 0.59 -0.05 -0.55 8.37 8.34 1cjeA1 LEU 78 HA -0.08 -0.05 0.39 -0.75 4.35 3.85 1cjeA1 LEU 78 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.57 1cjeA1 LEU 78 HB3 -0.04 0.12 0.10 -0.04 1.64 1.78 1cjeA1 LEU 78 HG -0.11 0.05 -0.19 -0.04 1.64 1.35 1cjeA1 LEU 78 HD13 -0.29 -0.05 -0.11 -0.04 0.93 0.44 1cjeA1 LEU 78 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.62 1cjeA1 ASP 79 H -0.02 0.54 -0.24 -0.55 8.40 8.13 1cjeA1 ASP 79 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1cjeA1 ASP 79 HB2 -0.01 0.15 0.06 -0.04 2.71 2.86 1cjeA1 ASP 79 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1cjeA1 LEU 80 H -0.02 0.32 -0.62 -0.55 8.37 7.51 1cjeA1 LEU 80 HA 0.01 0.16 0.84 -0.75 4.35 4.60 1cjeA1 LEU 80 HB2 0.00 0.08 0.04 -0.04 1.64 1.72 1cjeA1 LEU 80 HB3 0.01 -0.08 0.14 -0.04 1.64 1.67 1cjeA1 LEU 80 HG -0.00 0.09 -0.09 -0.04 1.64 1.60 1cjeA1 LEU 80 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 1cjeA1 LEU 80 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1cjeA1 ALA 81 H -0.03 0.40 -0.27 -0.55 8.40 7.96 1cjeA1 ALA 81 HA 0.05 0.00 0.50 -0.75 4.34 4.15 1cjeA1 ALA 81 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1cjeA1 TYR 82 H 0.22 0.07 0.14 -0.55 8.29 8.17 1cjeA1 TYR 82 HA 0.04 0.14 0.73 -0.75 4.56 4.72 1cjeA1 TYR 82 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 1cjeA1 TYR 82 HB3 0.06 -0.00 0.10 -0.04 2.98 3.09 1cjeA1 TYR 82 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 1cjeA1 TYR 82 HE2 0.01 0.20 0.00 -0.04 6.85 7.02 1cjeA1 GLY 83 H -0.71 0.14 0.15 -0.55 8.43 7.46 1cjeA1 GLY 83 HA2 -0.41 0.02 0.33 -0.51 4.01 3.44 1cjeA1 GLY 83 HA3 -0.40 0.02 0.40 -0.51 4.01 3.52 1cjeA1 LEU 84 H -0.05 0.08 -0.27 -0.55 8.37 7.58 1cjeA1 LEU 84 HA 0.17 0.03 0.23 -0.75 4.35 4.03 1cjeA1 LEU 84 HB2 -0.03 0.14 -0.08 -0.04 1.64 1.63 1cjeA1 LEU 84 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1cjeA1 LEU 84 HG -0.03 0.08 0.01 -0.04 1.64 1.66 1cjeA1 LEU 84 HD13 -0.16 0.02 -0.04 -0.04 0.93 0.71 1cjeA1 LEU 84 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1cjeA1 THR 85 H 0.03 0.19 0.17 -0.55 8.28 8.12 1cjeA1 THR 85 HA -0.03 0.21 0.66 -0.75 4.39 4.48 1cjeA1 THR 85 HB -0.05 -0.10 0.17 -0.04 4.32 4.30 1cjeA1 THR 85 HG23 -0.01 0.07 -0.21 -0.04 1.22 1.04 1cjeA1 ASP 86 H -0.09 0.17 0.16 -0.55 8.40 8.10 1cjeA1 ASP 86 HA -0.08 0.19 0.63 -0.75 4.63 4.61 1cjeA1 ASP 86 HB2 -0.10 -0.02 0.10 -0.04 2.71 2.64 1cjeA1 ASP 86 HB3 -0.08 0.04 0.10 -0.04 2.70 2.72 1cjeA1 ARG 87 H -0.24 0.01 -0.15 -0.55 8.46 7.53 1cjeA1 ARG 87 HA -2.09 0.27 0.79 -0.75 4.34 2.55 1cjeA1 ARG 87 HB2 -0.20 -0.00 0.12 -0.04 1.90 1.78 1cjeA1 ARG 87 HB3 -0.28 0.01 0.15 -0.04 1.80 1.64 1cjeA1 ARG 87 HG2 -0.34 0.01 -0.08 -0.04 1.67 1.22 1cjeA1 ARG 87 HG3 -0.32 -0.08 -0.26 -0.04 1.67 0.97 1cjeA1 ARG 87 HD2 -0.05 0.13 0.12 -0.04 3.22 3.38 1cjeA1 ARG 87 HD3 -0.04 -0.07 0.05 -0.04 3.22 3.12 1cjeA1 SER 88 H -0.17 0.24 -0.44 -0.55 8.46 7.53 1cjeA1 SER 88 HA 0.24 0.28 0.92 -0.75 4.49 5.17 1cjeA1 SER 88 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1cjeA1 SER 88 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.83 1cjeA1 ARG 89 H 0.37 0.68 0.39 -0.55 8.46 9.35 1cjeA1 ARG 89 HA 0.09 0.11 0.57 -0.75 4.34 4.36 1cjeA1 ARG 89 HB2 0.07 -0.01 -0.13 -0.04 1.90 1.79 1cjeA1 ARG 89 HB3 0.02 -0.05 -0.08 -0.04 1.80 1.65 1cjeA1 ARG 89 HG2 0.34 0.04 -0.62 -0.04 1.67 1.39 1cjeA1 ARG 89 HG3 -0.21 0.00 -0.15 -0.04 1.67 1.27 1cjeA1 ARG 89 HD2 0.11 0.10 0.22 -0.04 3.22 3.62 1cjeA1 ARG 89 HD3 0.06 0.04 -0.02 -0.04 3.22 3.25 1cjeA1 LEU 90 H 0.06 0.20 0.06 -0.55 8.37 8.14 1cjeA1 LEU 90 HA 0.09 0.09 0.54 -0.75 4.35 4.31 1cjeA1 LEU 90 HB2 0.03 0.03 0.16 -0.04 1.64 1.81 1cjeA1 LEU 90 HB3 0.02 -0.14 -0.02 -0.04 1.64 1.46 1cjeA1 LEU 90 HG -0.01 0.06 -0.01 -0.04 1.64 1.63 1cjeA1 LEU 90 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1cjeA1 LEU 90 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1cjeA1 GLY 91 H 0.18 0.67 0.15 -0.55 8.43 8.88 1cjeA1 GLY 91 HA2 0.31 0.09 0.28 -0.51 4.01 4.19 1cjeA1 GLY 91 HA3 0.34 0.16 0.32 -0.51 4.01 4.32 1cjeA1 CYS 92 H 0.08 0.04 -0.23 -0.55 8.50 7.85 1cjeA1 CYS 92 HA 0.12 -0.10 0.38 -0.75 4.58 4.24 1cjeA1 CYS 92 HB2 0.05 0.11 0.10 -0.04 2.97 3.19 1cjeA1 CYS 92 HB3 0.05 -0.10 0.07 -0.04 2.97 2.95 1cjeA1 GLN 93 H 0.07 0.53 -0.41 -0.55 8.47 8.13 1cjeA1 GLN 93 HA 0.03 0.19 0.76 -0.75 4.36 4.59 1cjeA1 GLN 93 HB2 0.02 0.09 0.04 -0.04 2.15 2.26 1cjeA1 GLN 93 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1cjeA1 GLN 93 HG2 0.02 -0.15 -0.08 -0.04 2.40 2.16 1cjeA1 GLN 93 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1cjeA1 GLN 93 HE21 0.01 0.20 -0.13 -0.04 6.97 7.01 1cjeA1 GLN 93 HE22 0.02 -0.25 -0.27 -0.04 7.69 7.15 1cjeA1 ILE 94 H 0.10 0.40 -0.12 -0.55 8.25 8.09 1cjeA1 ILE 94 HA 0.02 0.17 0.91 -0.75 4.18 4.52 1cjeA1 ILE 94 HB 0.20 -0.05 0.10 -0.04 1.89 2.10 1cjeA1 ILE 94 HG12 0.09 0.01 -0.21 -0.04 1.49 1.33 1cjeA1 ILE 94 HG13 0.00 -0.01 -0.18 -0.04 1.21 0.99 1cjeA1 ILE 94 HG23 0.06 0.01 -0.20 -0.04 0.93 0.77 1cjeA1 ILE 94 HD13 -0.10 0.04 -0.18 -0.04 0.88 0.59 1cjeA1 CYS 95 H 0.02 0.19 0.12 -0.55 8.50 8.28 1cjeA1 CYS 95 HA 0.06 0.32 0.69 -0.75 4.58 4.90 1cjeA1 CYS 95 HB2 0.02 -0.04 -0.00 -0.04 2.97 2.90 1cjeA1 CYS 95 HB3 0.03 0.01 -0.22 -0.04 2.97 2.74 1cjeA1 LEU 96 H 0.05 0.68 0.15 -0.55 8.37 8.70 1cjeA1 LEU 96 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1cjeA1 LEU 96 HB2 0.03 -0.10 0.01 -0.04 1.64 1.54 1cjeA1 LEU 96 HB3 0.03 0.04 -0.15 -0.04 1.64 1.52 1cjeA1 LEU 96 HG 0.06 0.20 -0.11 -0.04 1.64 1.76 1cjeA1 LEU 96 HD13 0.05 0.02 -0.29 -0.04 0.93 0.67 1cjeA1 LEU 96 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.72 1cjeA1 THR 97 H 0.03 0.19 0.21 -0.55 8.28 8.16 1cjeA1 THR 97 HA 0.01 0.21 0.85 -0.75 4.39 4.71 1cjeA1 THR 97 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 1cjeA1 THR 97 HG23 0.00 0.09 -0.11 -0.04 1.22 1.17 1cjeA1 LYS 98 H 0.01 0.23 0.14 -0.55 8.42 8.25 1cjeA1 LYS 98 HA 0.02 0.10 0.35 -0.75 4.32 4.03 1cjeA1 LYS 98 HB2 0.01 0.02 0.15 -0.04 1.87 2.00 1cjeA1 LYS 98 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1cjeA1 LYS 98 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1cjeA1 LYS 98 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1cjeA1 LYS 98 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1cjeA1 LYS 98 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1cjeA1 LYS 98 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 1cjeA1 LYS 98 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1cjeA1 ALA 99 H 0.02 0.00 -0.43 -0.55 8.40 7.44 1cjeA1 ALA 99 HA 0.03 0.15 0.47 -0.75 4.34 4.23 1cjeA1 ALA 99 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1cjeA1 MET 100 H 0.03 0.41 -0.24 -0.55 8.47 8.12 1cjeA1 MET 100 HA 0.04 0.11 0.50 -0.75 4.52 4.41 1cjeA1 MET 100 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 1cjeA1 MET 100 HB3 0.05 -0.04 0.08 -0.04 2.03 2.08 1cjeA1 MET 100 HG2 0.05 0.05 -0.06 -0.04 2.63 2.63 1cjeA1 MET 100 HG3 0.03 -0.09 0.03 -0.04 2.56 2.49 1cjeA1 MET 100 HE3 0.01 0.04 -0.07 -0.04 2.10 2.05 1cjeA1 ASP 101 H 0.03 0.26 -0.56 -0.55 8.40 7.58 1cjeA1 ASP 101 HA 0.01 0.02 0.45 -0.75 4.63 4.35 1cjeA1 ASP 101 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1cjeA1 ASP 101 HB3 0.03 0.07 0.14 -0.04 2.70 2.89 1cjeA1 ASN 102 H -0.01 0.70 0.40 -0.55 8.53 9.08 1cjeA1 ASN 102 HA 0.06 -0.04 0.27 -0.75 4.76 4.30 1cjeA1 ASN 102 HB2 0.07 0.33 -0.01 -0.04 2.88 3.23 1cjeA1 ASN 102 HB3 0.12 -0.05 0.23 -0.04 2.79 3.05 1cjeA1 ASN 102 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1cjeA1 ASN 102 HD22 0.05 0.08 -0.19 -0.04 7.74 7.64 1cjeA1 MET 103 H 0.03 0.37 -0.03 -0.55 8.47 8.30 1cjeA1 MET 103 HA 0.09 0.10 0.56 -0.75 4.52 4.52 1cjeA1 MET 103 HB2 0.00 -0.15 0.11 -0.04 2.15 2.07 1cjeA1 MET 103 HB3 0.03 0.09 0.01 -0.04 2.03 2.12 1cjeA1 MET 103 HG2 -0.02 0.27 0.13 -0.04 2.63 2.96 1cjeA1 MET 103 HG3 -0.10 -0.10 -0.32 -0.04 2.56 2.00 1cjeA1 MET 103 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1cjeA1 THR 104 H -0.01 0.13 0.18 -0.55 8.28 8.03 1cjeA1 THR 104 HA -0.03 0.27 1.07 -0.75 4.39 4.94 1cjeA1 THR 104 HB -0.01 -0.07 0.10 -0.04 4.32 4.29 1cjeA1 THR 104 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 1cjeA1 VAL 105 H -0.34 0.78 0.37 -0.55 8.24 8.49 1cjeA1 VAL 105 HA -0.37 0.31 1.10 -0.75 4.13 4.42 1cjeA1 VAL 105 HB -0.58 0.00 -0.01 -0.04 2.12 1.48 1cjeA1 VAL 105 HG13 -0.87 -0.03 -0.17 -0.04 0.97 -0.14 1cjeA1 VAL 105 HG23 -1.02 -0.00 -0.01 -0.04 0.95 -0.13 1cjeA1 ARG 106 H -0.19 0.58 0.35 -0.55 8.46 8.64 1cjeA1 ARG 106 HA -0.06 0.15 1.01 -0.75 4.34 4.68 1cjeA1 ARG 106 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.79 1cjeA1 ARG 106 HB3 -0.07 -0.03 -0.07 -0.04 1.80 1.60 1cjeA1 ARG 106 HG2 -0.03 0.19 0.10 -0.04 1.67 1.90 1cjeA1 ARG 106 HG3 -0.04 -0.07 -0.03 -0.04 1.67 1.50 1cjeA1 ARG 106 HD2 -0.04 0.11 -0.13 -0.04 3.22 3.13 1cjeA1 ARG 106 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1cjeA1 VAL 107 H -0.00 0.62 0.23 -0.55 8.24 8.54 1cjeA1 VAL 107 HA 0.02 0.18 0.77 -0.75 4.13 4.35 1cjeA1 VAL 107 HB 0.05 -0.10 0.12 -0.04 2.12 2.15 1cjeA1 VAL 107 HG13 0.13 0.04 0.01 -0.04 0.97 1.11 1cjeA1 VAL 107 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.91 1cjeA1 PRO 108 HA -0.12 -0.03 0.37 -0.51 4.44 4.15 1cjeA1 PRO 108 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 1cjeA1 PRO 108 HB3 -0.12 0.11 0.08 -0.04 2.02 2.05 1cjeA1 PRO 108 HG2 -0.62 -0.03 0.02 -0.04 2.03 1.36 1cjeA1 PRO 108 HG3 -1.03 -0.00 -0.05 -0.04 2.03 0.91 1cjeA1 PRO 108 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1cjeA1 PRO 108 HD3 -0.18 0.19 0.29 -0.04 3.65 3.90 1cjeA1 ASP 109 H -0.03 0.04 0.16 -0.55 8.40 8.03 1cjeA1 ASP 109 HA 0.04 0.13 0.50 -0.75 4.63 4.54 1cjeA1 ASP 109 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 1cjeA1 ASP 109 HB3 0.05 -0.04 0.02 -0.04 2.70 2.70 1cjeA1 ALA 110 H 0.07 0.25 0.12 -0.55 8.40 8.30 1cjeA1 ALA 110 HA 0.15 -0.03 0.41 -0.75 4.34 4.11 1cjeA1 ALA 110 HB3 0.06 0.06 -0.03 -0.04 1.41 1.45 1cjeA1 VAL 111 H 0.04 0.08 0.03 -0.55 8.24 7.84 1cjeA1 VAL 111 HA 0.03 0.16 0.34 -0.75 4.13 3.90 1cjeA1 VAL 111 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1cjeA1 VAL 111 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1cjeA1 VAL 111 HG23 0.01 0.02 0.04 -0.04 0.95 0.98