============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 15 1.000 12.125 19.402 12.456 -99.200 -91.000 TYR 19 0.840 19.613 23.335 12.948 -99.200 -91.000 PHE 23 1.000 17.075 12.088 19.160 -99.200 -91.000 PHE 39 1.000 22.773 20.350 21.597 -99.200 -91.000 TYR 64 0.840 25.125 21.611 25.730 -99.200 -91.000 HIS 68 0.900 11.272 23.572 20.808 -99.200 -91.000 TYR 76 0.840 5.957 7.266 16.729 -99.200 -91.000 PHE 82 1.000 10.798 24.246 25.581 -99.200 -91.000 PHE 106 1.000 8.853 13.562 23.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6fivA1 GLY 5 HA2 0.01 -0.07 0.13 -0.51 4.01 3.57 6fivA1 GLY 5 HA3 0.02 -0.11 0.23 -0.51 4.01 3.64 6fivA1 THR 6 H 0.02 0.02 0.10 -0.55 8.28 7.87 6fivA1 THR 6 HA -0.04 -0.03 0.37 -0.75 4.39 3.93 6fivA1 THR 6 HB 0.09 -0.04 0.16 -0.04 4.32 4.49 6fivA1 THR 6 HG23 -0.19 -0.02 -0.24 -0.04 1.22 0.73 6fivA1 THR 7 H -0.03 0.14 0.22 -0.55 8.28 8.06 6fivA1 THR 7 HA 0.02 0.15 0.82 -0.75 4.39 4.63 6fivA1 THR 7 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 6fivA1 THR 7 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 6fivA1 THR 8 H 0.04 0.24 0.12 -0.55 8.28 8.13 6fivA1 THR 8 HA 0.00 0.15 1.04 -0.75 4.39 4.83 6fivA1 THR 8 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 6fivA1 THR 8 HG23 0.07 0.03 -0.05 -0.04 1.22 1.23 6fivA1 THR 9 H 0.01 0.11 0.16 -0.55 8.28 8.01 6fivA1 THR 9 HA 0.01 0.18 0.71 -0.75 4.39 4.54 6fivA1 THR 9 HB 0.01 -0.06 0.14 -0.04 4.32 4.36 6fivA1 THR 9 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 6fivA1 LEU 10 H 0.01 0.14 0.10 -0.55 8.37 8.07 6fivA1 LEU 10 HA 0.02 0.36 0.85 -0.75 4.35 4.83 6fivA1 LEU 10 HB2 0.01 -0.04 0.11 -0.04 1.64 1.69 6fivA1 LEU 10 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 6fivA1 LEU 10 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 6fivA1 LEU 10 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 6fivA1 LEU 10 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 6fivA1 GLU 11 H 0.01 0.08 -0.36 -0.55 8.60 7.78 6fivA1 GLU 11 HA 0.01 0.08 0.45 -0.75 4.29 4.08 6fivA1 GLU 11 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 6fivA1 GLU 11 HB3 0.00 -0.05 0.06 -0.04 1.99 1.97 6fivA1 GLU 11 HG2 0.01 0.06 -0.20 -0.04 2.34 2.17 6fivA1 GLU 11 HG3 0.00 0.00 -0.05 -0.04 2.34 2.26 6fivA1 LYS 12 H 0.01 0.00 -0.27 -0.55 8.42 7.61 6fivA1 LYS 12 HA 0.01 0.17 0.70 -0.75 4.32 4.44 6fivA1 LYS 12 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 6fivA1 LYS 12 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 6fivA1 LYS 12 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 6fivA1 LYS 12 HG3 0.01 -0.16 -0.14 -0.04 1.46 1.13 6fivA1 LYS 12 HD2 0.02 0.22 -0.29 -0.04 1.69 1.60 6fivA1 LYS 12 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 6fivA1 LYS 12 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 6fivA1 LYS 12 HE3 0.02 0.00 0.01 -0.04 2.99 2.97 6fivA1 ARG 13 H 0.01 0.07 0.08 -0.55 8.46 8.07 6fivA1 ARG 13 HA 0.02 0.12 0.40 -0.75 4.34 4.12 6fivA1 ARG 13 HB2 0.02 -0.04 0.06 -0.04 1.90 1.89 6fivA1 ARG 13 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 6fivA1 ARG 13 HG2 0.01 0.04 0.01 -0.04 1.67 1.70 6fivA1 ARG 13 HG3 0.01 -0.04 0.09 -0.04 1.67 1.69 6fivA1 ARG 13 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 6fivA1 ARG 13 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 6fivA1 PRO 14 HA 0.06 0.10 0.66 -0.51 4.44 4.75 6fivA1 PRO 14 HB2 0.05 -0.03 0.11 -0.04 2.28 2.37 6fivA1 PRO 14 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 6fivA1 PRO 14 HG2 0.03 0.03 0.28 -0.04 2.03 2.33 6fivA1 PRO 14 HG3 0.03 0.03 0.15 -0.04 2.03 2.20 6fivA1 PRO 14 HD2 0.03 0.00 0.22 -0.04 3.68 3.88 6fivA1 PRO 14 HD3 0.03 0.22 0.24 -0.04 3.65 4.09 6fivA1 GLU 15 H 0.07 0.23 0.21 -0.55 8.60 8.56 6fivA1 GLU 15 HA 0.05 0.28 1.12 -0.75 4.29 4.99 6fivA1 GLU 15 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.05 6fivA1 GLU 15 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 6fivA1 GLU 15 HG2 0.03 0.03 -0.27 -0.04 2.34 2.09 6fivA1 GLU 15 HG3 0.03 0.05 -0.38 -0.04 2.34 2.00 6fivA1 ILE 16 H 0.07 0.55 0.25 -0.55 8.25 8.57 6fivA1 ILE 16 HA 0.09 0.07 0.76 -0.75 4.18 4.35 6fivA1 ILE 16 HB -0.17 0.06 -0.36 -0.04 1.89 1.38 6fivA1 ILE 16 HG12 -0.14 0.05 -0.26 -0.04 1.49 1.10 6fivA1 ILE 16 HG13 -0.22 -0.02 -0.02 -0.04 1.21 0.91 6fivA1 ILE 16 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 6fivA1 ILE 16 HD13 -0.67 0.01 -0.14 -0.04 0.88 0.03 6fivA1 LEU 17 H 0.07 0.11 0.09 -0.55 8.37 8.10 6fivA1 LEU 17 HA 0.04 0.18 0.71 -0.75 4.35 4.53 6fivA1 LEU 17 HB2 0.05 -0.06 0.09 -0.04 1.64 1.68 6fivA1 LEU 17 HB3 0.09 0.07 0.03 -0.04 1.64 1.79 6fivA1 LEU 17 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 6fivA1 LEU 17 HD13 0.09 0.07 -0.16 -0.04 0.93 0.89 6fivA1 LEU 17 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.58 6fivA1 ILE 18 H 0.12 0.79 0.37 -0.55 8.25 8.99 6fivA1 ILE 18 HA 0.13 0.15 0.94 -0.75 4.18 4.65 6fivA1 ILE 18 HB 0.39 0.02 0.01 -0.04 1.89 2.27 6fivA1 ILE 18 HG12 -0.11 0.02 -0.29 -0.04 1.49 1.07 6fivA1 ILE 18 HG13 0.06 -0.03 -0.60 -0.04 1.21 0.61 6fivA1 ILE 18 HG23 0.10 0.00 -0.37 -0.04 0.93 0.62 6fivA1 ILE 18 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 6fivA1 PHE 19 H 0.35 0.63 0.23 -0.55 8.34 9.00 6fivA1 PHE 19 HA 0.06 0.24 0.56 -0.75 4.62 4.73 6fivA1 PHE 19 HB2 -0.04 0.09 0.16 -0.04 3.15 3.31 6fivA1 PHE 19 HB3 -0.01 -0.12 -0.17 -0.04 3.06 2.71 6fivA1 PHE 19 HD2 -0.02 -0.01 -0.29 -0.04 7.28 6.92 6fivA1 PHE 19 HE2 -0.04 0.06 -0.05 -0.04 7.38 7.32 6fivA1 PHE 19 HZ -0.02 0.00 -0.03 -0.04 7.32 7.22 6fivA1 VAL 20 H 0.12 0.93 0.32 -0.55 8.24 9.06 6fivA1 VAL 20 HA 0.15 0.25 0.82 -0.75 4.13 4.59 6fivA1 VAL 20 HB 0.17 0.08 0.16 -0.04 2.12 2.50 6fivA1 VAL 20 HG13 0.30 -0.01 -0.19 -0.04 0.97 1.03 6fivA1 VAL 20 HG23 0.34 0.02 -0.16 -0.04 0.95 1.11 6fivA1 ASN 21 H 0.14 0.64 0.27 -0.55 8.53 9.03 6fivA1 ASN 21 HA 0.21 -0.03 0.39 -0.75 4.76 4.58 6fivA1 ASN 21 HB2 -0.02 0.14 0.03 -0.04 2.88 2.98 6fivA1 ASN 21 HB3 0.05 -0.04 0.24 -0.04 2.79 2.99 6fivA1 ASN 21 HD21 0.09 -0.07 0.07 -0.04 7.03 7.08 6fivA1 ASN 21 HD22 -0.33 0.50 0.06 -0.04 7.74 7.92 6fivA1 GLY 22 H 0.23 0.08 -0.48 -0.55 8.43 7.71 6fivA1 GLY 22 HA2 0.23 -0.02 0.15 -0.51 4.01 3.86 6fivA1 GLY 22 HA3 0.13 0.11 0.36 -0.51 4.01 4.10 6fivA1 TYR 23 H 0.32 0.42 -0.36 -0.55 8.29 8.13 6fivA1 TYR 23 HA -0.05 0.28 1.12 -0.75 4.56 5.15 6fivA1 TYR 23 HB2 -0.04 0.07 0.09 -0.04 3.06 3.13 6fivA1 TYR 23 HB3 -0.09 0.05 0.02 -0.04 2.98 2.91 6fivA1 TYR 23 HD2 -0.02 0.06 -0.16 -0.04 7.15 6.99 6fivA1 TYR 23 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 6fivA1 PRO 24 HA -0.70 0.07 0.47 -0.51 4.44 3.77 6fivA1 PRO 24 HB2 -0.34 -0.00 -0.09 -0.04 2.28 1.81 6fivA1 PRO 24 HB3 -1.02 0.02 0.02 -0.04 2.02 1.00 6fivA1 PRO 24 HG2 -0.17 0.03 0.20 -0.04 2.03 2.05 6fivA1 PRO 24 HG3 -0.21 0.03 0.09 -0.04 2.03 1.91 6fivA1 PRO 24 HD2 -0.13 0.12 0.26 -0.04 3.68 3.89 6fivA1 PRO 24 HD3 -0.47 0.16 0.16 -0.04 3.65 3.46 6fivA1 ILE 25 H -0.15 0.63 0.33 -0.55 8.25 8.52 6fivA1 ILE 25 HA -0.18 0.13 0.86 -0.75 4.18 4.22 6fivA1 ILE 25 HB -0.20 0.03 0.12 -0.04 1.89 1.81 6fivA1 ILE 25 HG12 -0.04 0.09 -0.22 -0.04 1.49 1.27 6fivA1 ILE 25 HG13 -0.05 -0.06 -0.08 -0.04 1.21 0.98 6fivA1 ILE 25 HG23 -0.72 -0.02 -0.19 -0.04 0.93 -0.03 6fivA1 ILE 25 HD13 -0.10 0.09 -0.10 -0.04 0.88 0.73 6fivA1 LYS 26 H -0.16 0.19 0.12 -0.55 8.42 8.01 6fivA1 LYS 26 HA -0.01 0.19 0.81 -0.75 4.32 4.56 6fivA1 LYS 26 HB2 -0.05 -0.02 0.04 -0.04 1.87 1.80 6fivA1 LYS 26 HB3 -0.07 0.00 0.17 -0.04 1.79 1.86 6fivA1 LYS 26 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.26 6fivA1 LYS 26 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.25 6fivA1 LYS 26 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 6fivA1 LYS 26 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 6fivA1 LYS 26 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 6fivA1 LYS 26 HE3 0.03 -0.03 -0.21 -0.04 2.99 2.75 6fivA1 PHE 27 H 0.19 0.58 0.30 -0.55 8.34 8.86 6fivA1 PHE 27 HA -0.01 0.20 0.67 -0.75 4.62 4.73 6fivA1 PHE 27 HB2 -0.03 0.05 0.02 -0.04 3.15 3.14 6fivA1 PHE 27 HB3 -0.01 -0.04 -0.19 -0.04 3.06 2.78 6fivA1 PHE 27 HD2 -0.01 0.01 -0.37 -0.04 7.28 6.88 6fivA1 PHE 27 HE2 0.01 0.04 -0.21 -0.04 7.38 7.18 6fivA1 PHE 27 HZ 0.02 -0.01 -0.19 -0.04 7.32 7.10 6fivA1 LEU 28 H 0.14 0.71 0.31 -0.55 8.37 8.98 6fivA1 LEU 28 HA 0.06 0.21 0.81 -0.75 4.35 4.68 6fivA1 LEU 28 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 6fivA1 LEU 28 HB3 0.06 -0.08 0.13 -0.04 1.64 1.71 6fivA1 LEU 28 HG 0.03 0.05 -0.30 -0.04 1.64 1.38 6fivA1 LEU 28 HD13 0.03 0.06 -0.06 -0.04 0.93 0.92 6fivA1 LEU 28 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.78 6fivA1 LEU 29 H 0.03 0.73 0.24 -0.55 8.37 8.82 6fivA1 LEU 29 HA 0.00 0.05 0.67 -0.75 4.35 4.32 6fivA1 LEU 29 HB2 0.01 0.05 0.15 -0.04 1.64 1.82 6fivA1 LEU 29 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.50 6fivA1 LEU 29 HG -0.04 0.01 -0.16 -0.04 1.64 1.40 6fivA1 LEU 29 HD13 -0.11 -0.00 -0.15 -0.04 0.93 0.63 6fivA1 LEU 29 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 6fivA1 ASP 30 H 0.01 0.75 0.22 -0.55 8.40 8.83 6fivA1 ASP 30 HA 0.02 0.15 0.82 -0.75 4.63 4.87 6fivA1 ASP 30 HB2 0.03 0.08 -0.27 -0.04 2.71 2.51 6fivA1 ASP 30 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 6fivA1 THR 31 H 0.01 0.28 0.07 -0.55 8.28 8.09 6fivA1 THR 31 HA 0.00 0.09 0.45 -0.75 4.39 4.18 6fivA1 THR 31 HB 0.01 0.03 0.08 -0.04 4.32 4.39 6fivA1 THR 31 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 6fivA1 GLY 32 H 0.01 0.02 -0.53 -0.55 8.43 7.38 6fivA1 GLY 32 HA2 0.00 0.19 0.60 -0.51 4.01 4.29 6fivA1 GLY 32 HA3 0.01 0.00 0.23 -0.51 4.01 3.74 6fivA1 ALA 33 H 0.01 0.43 -0.30 -0.55 8.40 7.99 6fivA1 ALA 33 HA 0.00 0.19 1.03 -0.75 4.34 4.81 6fivA1 ALA 33 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 6fivA1 ASP 34 H -0.00 0.22 0.13 -0.55 8.40 8.20 6fivA1 ASP 34 HA -0.01 0.10 0.36 -0.75 4.63 4.34 6fivA1 ASP 34 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 6fivA1 ASP 34 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 6fivA1 ILE 35 H -0.00 0.17 -0.23 -0.55 8.25 7.63 6fivA1 ILE 35 HA -0.02 0.07 0.84 -0.75 4.18 4.31 6fivA1 ILE 35 HB -0.01 0.09 -0.09 -0.04 1.89 1.83 6fivA1 ILE 35 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 6fivA1 ILE 35 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 6fivA1 ILE 35 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 6fivA1 ILE 35 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 6fivA1 THR 36 H -0.03 0.15 0.12 -0.55 8.28 7.98 6fivA1 THR 36 HA 0.00 0.29 0.79 -0.75 4.39 4.72 6fivA1 THR 36 HB -0.04 0.11 0.22 -0.04 4.32 4.56 6fivA1 THR 36 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.06 6fivA1 ILE 37 H 0.08 0.38 0.39 -0.55 8.25 8.55 6fivA1 ILE 37 HA 0.02 0.33 1.10 -0.75 4.18 4.87 6fivA1 ILE 37 HB 0.01 0.01 0.04 -0.04 1.89 1.92 6fivA1 ILE 37 HG12 0.03 0.05 0.09 -0.04 1.49 1.63 6fivA1 ILE 37 HG13 0.04 -0.08 0.04 -0.04 1.21 1.17 6fivA1 ILE 37 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.60 6fivA1 ILE 37 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 6fivA1 LEU 38 H -0.01 0.57 0.34 -0.55 8.37 8.73 6fivA1 LEU 38 HA -0.00 0.07 0.56 -0.75 4.35 4.23 6fivA1 LEU 38 HB2 -0.06 -0.00 0.07 -0.04 1.64 1.61 6fivA1 LEU 38 HB3 0.10 0.07 -0.22 -0.04 1.64 1.54 6fivA1 LEU 38 HG -0.04 0.07 -0.40 -0.04 1.64 1.23 6fivA1 LEU 38 HD13 0.12 0.01 -0.23 -0.04 0.93 0.80 6fivA1 LEU 38 HD23 -0.09 0.01 -0.26 -0.04 0.89 0.51 6fivA1 ASN 39 H -0.03 0.20 0.09 -0.55 8.53 8.23 6fivA1 ASN 39 HA -0.00 0.04 0.60 -0.75 4.76 4.64 6fivA1 ASN 39 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 6fivA1 ASN 39 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.84 6fivA1 ASN 39 HD21 -0.02 0.49 -0.11 -0.04 7.03 7.35 6fivA1 ASN 39 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 6fivA1 ARG 40 H 0.02 0.42 0.28 -0.55 8.46 8.62 6fivA1 ARG 40 HA 0.08 0.08 0.36 -0.75 4.34 4.10 6fivA1 ARG 40 HB2 0.05 -0.06 -0.01 -0.04 1.90 1.84 6fivA1 ARG 40 HB3 0.03 0.00 0.17 -0.04 1.80 1.96 6fivA1 ARG 40 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 6fivA1 ARG 40 HG3 0.03 0.05 -0.30 -0.04 1.67 1.41 6fivA1 ARG 40 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 6fivA1 ARG 40 HD3 0.11 0.03 0.10 -0.04 3.22 3.42 6fivA1 ARG 41 H 0.00 0.03 -0.19 -0.55 8.46 7.76 6fivA1 ARG 41 HA -0.01 0.13 0.27 -0.75 4.34 3.97 6fivA1 ARG 41 HB2 -0.02 0.06 0.06 -0.04 1.90 1.96 6fivA1 ARG 41 HB3 -0.01 -0.00 0.06 -0.04 1.80 1.81 6fivA1 ARG 41 HG2 -0.01 -0.18 -0.01 -0.04 1.67 1.42 6fivA1 ARG 41 HG3 -0.02 0.07 -0.20 -0.04 1.67 1.47 6fivA1 ARG 41 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.17 6fivA1 ARG 41 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 6fivA1 ASP 42 H 0.00 0.14 -0.47 -0.55 8.40 7.53 6fivA1 ASP 42 HA -0.06 0.18 0.69 -0.75 4.63 4.69 6fivA1 ASP 42 HB2 -0.02 0.00 -0.05 -0.04 2.71 2.60 6fivA1 ASP 42 HB3 -0.05 0.02 0.03 -0.04 2.70 2.65 6fivA1 PHE 43 H 0.08 0.43 -0.30 -0.55 8.34 7.99 6fivA1 PHE 43 HA -0.12 0.13 0.67 -0.75 4.62 4.55 6fivA1 PHE 43 HB2 -0.07 -0.04 -0.17 -0.04 3.15 2.84 6fivA1 PHE 43 HB3 -0.10 0.05 0.06 -0.04 3.06 3.03 6fivA1 PHE 43 HD2 -0.18 -0.01 -0.19 -0.04 7.28 6.87 6fivA1 PHE 43 HE2 -0.81 -0.04 -0.21 -0.04 7.38 6.28 6fivA1 PHE 43 HZ -0.30 0.00 -0.18 -0.04 7.32 6.80 6fivA1 GLN 44 H -0.54 0.26 0.07 -0.55 8.47 7.72 6fivA1 GLN 44 HA -0.44 0.10 0.79 -0.75 4.36 4.05 6fivA1 GLN 44 HB2 -0.35 0.08 0.11 -0.04 2.15 1.95 6fivA1 GLN 44 HB3 -0.37 -0.04 0.04 -0.04 2.02 1.61 6fivA1 GLN 44 HG2 -0.63 0.04 -0.04 -0.04 2.40 1.72 6fivA1 GLN 44 HG3 -1.95 0.04 -0.04 -0.04 2.39 0.40 6fivA1 GLN 44 HE21 -0.28 0.03 -0.22 -0.04 6.97 6.46 6fivA1 GLN 44 HE22 -0.39 0.07 -0.48 -0.04 7.69 6.85 6fivA1 VAL 45 H -0.39 0.16 0.08 -0.55 8.24 7.53 6fivA1 VAL 45 HA -0.85 0.02 0.06 -0.75 4.13 2.61 6fivA1 VAL 45 HB -0.12 0.00 0.08 -0.04 2.12 2.04 6fivA1 VAL 45 HG13 0.04 0.02 -0.21 -0.04 0.97 0.78 6fivA1 VAL 45 HG23 -0.16 -0.00 -0.03 -0.04 0.95 0.71 6fivA1 LYS 46 H -0.15 -0.00 -0.11 -0.55 8.42 7.60 6fivA1 LYS 46 HA -0.03 0.01 0.32 -0.75 4.32 3.86 6fivA1 LYS 46 HB2 -0.07 0.18 -0.32 -0.04 1.87 1.62 6fivA1 LYS 46 HB3 0.02 -0.65 0.42 -0.04 1.79 1.53 6fivA1 LYS 46 HG2 0.05 -0.03 0.07 -0.04 1.46 1.51 6fivA1 LYS 46 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 6fivA1 LYS 46 HD2 0.04 -0.07 -0.00 -0.04 1.69 1.62 6fivA1 LYS 46 HD3 0.05 0.15 0.03 -0.04 1.68 1.87 6fivA1 LYS 46 HE2 0.11 -0.07 -0.03 -0.04 2.99 2.95 6fivA1 LYS 46 HE3 0.09 -0.07 0.00 -0.04 2.99 2.97 6fivA1 ASN 47 H 0.04 0.07 0.29 -0.55 8.53 8.37 6fivA1 ASN 47 HA 0.04 0.07 0.50 -0.75 4.76 4.62 6fivA1 ASN 47 HB2 0.07 -0.06 0.20 -0.04 2.88 3.04 6fivA1 ASN 47 HB3 0.08 0.05 -0.01 -0.04 2.79 2.88 6fivA1 ASN 47 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 6fivA1 ASN 47 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 6fivA1 SER 48 H 0.07 0.31 0.07 -0.55 8.46 8.36 6fivA1 SER 48 HA 0.17 0.14 0.42 -0.75 4.49 4.46 6fivA1 SER 48 HB2 0.17 -0.03 -0.03 -0.04 3.95 4.03 6fivA1 SER 48 HB3 0.31 -0.05 -0.10 -0.04 3.93 4.05 6fivA1 ILE 49 H 0.22 0.53 0.25 -0.55 8.25 8.70 6fivA1 ILE 49 HA 0.14 0.10 0.74 -0.75 4.18 4.40 6fivA1 ILE 49 HB 0.10 -0.03 0.14 -0.04 1.89 2.05 6fivA1 ILE 49 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 6fivA1 ILE 49 HG13 0.08 0.19 -0.13 -0.04 1.21 1.31 6fivA1 ILE 49 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.75 6fivA1 ILE 49 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 6fivA1 GLU 50 H 0.09 0.15 0.16 -0.55 8.60 8.45 6fivA1 GLU 50 HA -0.66 0.18 0.65 -0.75 4.29 3.72 6fivA1 GLU 50 HB2 -0.09 0.02 0.15 -0.04 2.09 2.13 6fivA1 GLU 50 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 6fivA1 GLU 50 HG2 -0.55 0.11 0.12 -0.04 2.34 1.98 6fivA1 GLU 50 HG3 -0.32 -0.00 0.02 -0.04 2.34 1.99 6fivA1 ASN 51 H -0.27 0.62 0.31 -0.55 8.53 8.64 6fivA1 ASN 51 HA -0.06 0.14 0.81 -0.75 4.76 4.90 6fivA1 ASN 51 HB2 -0.03 0.05 -0.24 -0.04 2.88 2.61 6fivA1 ASN 51 HB3 -0.06 -0.06 -0.15 -0.04 2.79 2.48 6fivA1 ASN 51 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 6fivA1 ASN 51 HD22 -0.02 0.10 0.03 -0.04 7.74 7.80 6fivA1 GLY 52 H -0.11 0.06 0.05 -0.55 8.43 7.88 6fivA1 GLY 52 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.81 6fivA1 GLY 52 HA3 -0.05 0.21 0.66 -0.51 4.01 4.32 6fivA1 ARG 53 H -0.04 0.13 0.22 -0.55 8.46 8.22 6fivA1 ARG 53 HA -0.04 0.15 1.05 -0.75 4.34 4.74 6fivA1 ARG 53 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.91 6fivA1 ARG 53 HB3 -0.02 0.07 0.14 -0.04 1.80 1.95 6fivA1 ARG 53 HG2 -0.03 -0.11 -0.01 -0.04 1.67 1.47 6fivA1 ARG 53 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 6fivA1 ARG 53 HD2 -0.03 0.18 0.04 -0.04 3.22 3.37 6fivA1 ARG 53 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 6fivA1 GLN 54 H -0.02 0.60 0.34 -0.55 8.47 8.84 6fivA1 GLN 54 HA -0.02 0.18 0.92 -0.75 4.36 4.69 6fivA1 GLN 54 HB2 -0.02 0.01 -0.19 -0.04 2.15 1.91 6fivA1 GLN 54 HB3 -0.02 -0.12 -0.09 -0.04 2.02 1.75 6fivA1 GLN 54 HG2 -0.01 -0.07 -0.13 -0.04 2.40 2.15 6fivA1 GLN 54 HG3 -0.01 0.18 0.00 -0.04 2.39 2.52 6fivA1 GLN 54 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 6fivA1 GLN 54 HE22 -0.01 -0.05 0.15 -0.04 7.69 7.73 6fivA1 ASN 55 H -0.01 0.19 0.18 -0.55 8.53 8.34 6fivA1 ASN 55 HA -0.01 0.25 1.16 -0.75 4.76 5.41 6fivA1 ASN 55 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.94 6fivA1 ASN 55 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.77 6fivA1 ASN 55 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 6fivA1 ASN 55 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 6fivA1 MET 56 H -0.00 0.62 0.37 -0.55 8.47 8.91 6fivA1 MET 56 HA -0.00 0.17 0.80 -0.75 4.52 4.74 6fivA1 MET 56 HB2 -0.00 0.04 0.03 -0.04 2.15 2.18 6fivA1 MET 56 HB3 -0.00 0.01 -0.21 -0.04 2.03 1.79 6fivA1 MET 56 HG2 -0.00 0.10 -0.07 -0.04 2.63 2.62 6fivA1 MET 56 HG3 0.00 0.00 -0.25 -0.04 2.56 2.27 6fivA1 MET 56 HE3 -0.00 -0.01 -0.40 -0.04 2.10 1.65 6fivA1 ILE 57 H -0.00 0.26 0.19 -0.55 8.25 8.15 6fivA1 ILE 57 HA -0.00 0.15 0.76 -0.75 4.18 4.33 6fivA1 ILE 57 HB -0.00 0.00 -0.07 -0.04 1.89 1.78 6fivA1 ILE 57 HG12 0.00 0.00 -0.12 -0.04 1.49 1.33 6fivA1 ILE 57 HG13 -0.00 -0.02 -0.02 -0.04 1.21 1.12 6fivA1 ILE 57 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.88 6fivA1 ILE 57 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 6fivA1 GLY 58 H 0.00 0.49 0.19 -0.55 8.43 8.57 6fivA1 GLY 58 HA2 0.00 0.17 0.70 -0.51 4.01 4.37 6fivA1 GLY 58 HA3 0.00 -0.02 0.32 -0.51 4.01 3.81 6fivA1 VAL 59 H 0.00 0.14 0.15 -0.55 8.24 7.98 6fivA1 VAL 59 HA 0.00 0.12 0.34 -0.75 4.13 3.85 6fivA1 VAL 59 HB 0.00 -0.05 0.17 -0.04 2.12 2.20 6fivA1 VAL 59 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 6fivA1 VAL 59 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 6fivA1 GLY 60 H 0.00 -0.01 -0.18 -0.55 8.43 7.70 6fivA1 GLY 60 HA2 0.00 0.15 0.51 -0.51 4.01 4.16 6fivA1 GLY 60 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 6fivA1 GLY 61 H 0.00 0.13 -0.22 -0.55 8.43 7.79 6fivA1 GLY 61 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 6fivA1 GLY 61 HA3 0.00 0.13 0.56 -0.51 4.01 4.19 6fivA1 GLY 62 H -0.00 0.14 0.15 -0.55 8.43 8.17 6fivA1 GLY 62 HA2 -0.00 0.22 0.83 -0.51 4.01 4.55 6fivA1 GLY 62 HA3 -0.00 0.02 0.40 -0.51 4.01 3.92 6fivA1 LYS 63 H -0.00 0.50 0.34 -0.55 8.42 8.70 6fivA1 LYS 63 HA -0.00 0.13 0.56 -0.75 4.32 4.26 6fivA1 LYS 63 HB2 0.00 -0.05 -0.11 -0.04 1.87 1.67 6fivA1 LYS 63 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 6fivA1 LYS 63 HG2 0.00 0.18 -0.26 -0.04 1.46 1.34 6fivA1 LYS 63 HG3 0.00 -0.07 -0.12 -0.04 1.46 1.23 6fivA1 LYS 63 HD2 0.00 -0.08 0.06 -0.04 1.69 1.62 6fivA1 LYS 63 HD3 0.00 0.06 0.16 -0.04 1.68 1.86 6fivA1 LYS 63 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 6fivA1 LYS 63 HE3 0.00 0.06 0.00 -0.04 2.99 3.01 6fivA1 ARG 64 H -0.00 0.18 0.21 -0.55 8.46 8.30 6fivA1 ARG 64 HA -0.01 0.34 1.22 -0.75 4.34 5.14 6fivA1 ARG 64 HB2 -0.00 -0.06 0.02 -0.04 1.90 1.82 6fivA1 ARG 64 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 6fivA1 ARG 64 HG2 -0.01 0.66 0.14 -0.04 1.67 2.42 6fivA1 ARG 64 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 6fivA1 ARG 64 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 6fivA1 ARG 64 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 6fivA1 GLY 65 H -0.01 0.60 0.34 -0.55 8.43 8.81 6fivA1 GLY 65 HA2 0.00 0.11 0.93 -0.51 4.01 4.54 6fivA1 GLY 65 HA3 -0.01 -0.03 0.16 -0.51 4.01 3.62 6fivA1 THR 66 H 0.01 0.65 0.35 -0.55 8.28 8.74 6fivA1 THR 66 HA -0.06 0.18 1.00 -0.75 4.39 4.76 6fivA1 THR 66 HB 0.08 -0.04 0.16 -0.04 4.32 4.48 6fivA1 THR 66 HG23 -0.23 0.04 -0.09 -0.04 1.22 0.90 6fivA1 ASN 67 H -0.10 0.65 0.24 -0.55 8.53 8.78 6fivA1 ASN 67 HA -0.03 0.12 0.73 -0.75 4.76 4.83 6fivA1 ASN 67 HB2 -0.08 0.14 -0.11 -0.04 2.88 2.79 6fivA1 ASN 67 HB3 -0.04 0.01 -0.08 -0.04 2.79 2.64 6fivA1 ASN 67 HD21 -0.03 -0.07 -0.20 -0.04 7.03 6.69 6fivA1 ASN 67 HD22 -0.04 0.16 -0.21 -0.04 7.74 7.61 6fivA1 TYR 68 H 0.08 0.77 0.45 -0.55 8.29 9.04 6fivA1 TYR 68 HA 0.03 0.29 0.90 -0.75 4.56 5.03 6fivA1 TYR 68 HB2 -0.07 -0.07 0.02 -0.04 3.06 2.89 6fivA1 TYR 68 HB3 0.15 0.05 -0.13 -0.04 2.98 3.01 6fivA1 TYR 68 HD2 -0.01 0.02 -0.39 -0.04 7.15 6.72 6fivA1 TYR 68 HE2 0.08 -0.02 -0.12 -0.04 6.85 6.75 6fivA1 ILE 69 H 0.14 0.65 0.27 -0.55 8.25 8.77 6fivA1 ILE 69 HA 0.10 0.15 0.92 -0.75 4.18 4.59 6fivA1 ILE 69 HB 0.06 -0.06 0.09 -0.04 1.89 1.93 6fivA1 ILE 69 HG12 0.04 0.09 -0.04 -0.04 1.49 1.54 6fivA1 ILE 69 HG13 0.08 -0.05 -0.08 -0.04 1.21 1.12 6fivA1 ILE 69 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 6fivA1 ILE 69 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 6fivA1 ASN 70 H 0.11 0.14 0.08 -0.55 8.53 8.32 6fivA1 ASN 70 HA 0.20 0.00 0.28 -0.75 4.76 4.49 6fivA1 ASN 70 HB2 0.07 -0.03 -0.14 -0.04 2.88 2.74 6fivA1 ASN 70 HB3 0.13 0.20 0.15 -0.04 2.79 3.22 6fivA1 ASN 70 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 6fivA1 ASN 70 HD22 0.09 0.17 -0.07 -0.04 7.74 7.89 6fivA1 VAL 71 H 0.18 0.64 0.11 -0.55 8.24 8.62 6fivA1 VAL 71 HA 0.24 0.19 0.82 -0.75 4.13 4.61 6fivA1 VAL 71 HB 0.13 -0.02 -0.19 -0.04 2.12 2.00 6fivA1 VAL 71 HG13 0.26 0.01 -0.25 -0.04 0.97 0.94 6fivA1 VAL 71 HG23 0.23 0.00 -0.31 -0.04 0.95 0.83 6fivA1 HIS 72 H 0.24 0.15 0.18 -0.55 8.41 8.43 6fivA1 HIS 72 HA -0.45 0.18 0.59 -0.75 4.63 4.19 6fivA1 HIS 72 HB2 0.09 0.05 0.11 -0.04 3.26 3.47 6fivA1 HIS 72 HB3 0.03 -0.16 0.24 -0.04 3.20 3.27 6fivA1 HIS 72 HD2 -1.41 0.10 -0.03 -0.04 6.97 5.59 6fivA1 HIS 72 HE1 -0.04 0.01 -0.09 -0.04 7.75 7.59 6fivA1 LEU 73 H -0.32 0.71 0.41 -0.55 8.37 8.62 6fivA1 LEU 73 HA -0.07 0.32 1.09 -0.75 4.35 4.94 6fivA1 LEU 73 HB2 -0.06 -0.02 0.05 -0.04 1.64 1.57 6fivA1 LEU 73 HB3 0.12 -0.02 -0.14 -0.04 1.64 1.56 6fivA1 LEU 73 HG -0.01 0.07 -0.37 -0.04 1.64 1.28 6fivA1 LEU 73 HD13 -0.09 -0.00 -0.18 -0.04 0.93 0.62 6fivA1 LEU 73 HD23 0.08 0.04 -0.27 -0.04 0.89 0.69 6fivA1 GLU 74 H -0.02 0.53 0.23 -0.55 8.60 8.80 6fivA1 GLU 74 HA -0.03 0.39 1.26 -0.75 4.29 5.15 6fivA1 GLU 74 HB2 -0.32 -0.04 -0.13 -0.04 2.09 1.56 6fivA1 GLU 74 HB3 -0.13 -0.07 0.10 -0.04 1.99 1.85 6fivA1 GLU 74 HG2 -0.09 -0.01 -0.34 -0.04 2.34 1.86 6fivA1 GLU 74 HG3 -0.05 0.14 -0.08 -0.04 2.34 2.31 6fivA1 ILE 75 H -0.06 0.53 0.33 -0.55 8.25 8.50 6fivA1 ILE 75 HA -0.07 0.08 0.61 -0.75 4.18 4.05 6fivA1 ILE 75 HB -0.22 -0.09 0.29 -0.04 1.89 1.84 6fivA1 ILE 75 HG12 -0.52 -0.02 -0.08 -0.04 1.49 0.83 6fivA1 ILE 75 HG13 -0.81 -0.05 -0.07 -0.04 1.21 0.24 6fivA1 ILE 75 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 6fivA1 ILE 75 HD13 -0.98 0.01 -0.04 -0.04 0.88 -0.16 6fivA1 ARG 76 H 0.10 0.50 0.17 -0.55 8.46 8.67 6fivA1 ARG 76 HA 0.01 0.16 0.71 -0.75 4.34 4.47 6fivA1 ARG 76 HB2 0.27 -0.04 0.08 -0.04 1.90 2.17 6fivA1 ARG 76 HB3 0.05 -0.02 0.10 -0.04 1.80 1.88 6fivA1 ARG 76 HG2 -0.08 0.21 -0.37 -0.04 1.67 1.39 6fivA1 ARG 76 HG3 -0.37 -0.04 -0.14 -0.04 1.67 1.08 6fivA1 ARG 76 HD2 -0.24 -0.03 -0.03 -0.04 3.22 2.87 6fivA1 ARG 76 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 6fivA1 ASP 77 H 0.05 0.32 -0.12 -0.55 8.40 8.11 6fivA1 ASP 77 HA 0.08 0.11 0.90 -0.75 4.63 4.96 6fivA1 ASP 77 HB2 0.09 0.12 -0.00 -0.04 2.71 2.88 6fivA1 ASP 77 HB3 0.22 0.05 0.07 -0.04 2.70 3.00 6fivA1 GLU 78 H 0.04 0.18 0.15 -0.55 8.60 8.43 6fivA1 GLU 78 HA 0.01 0.11 0.35 -0.75 4.29 4.00 6fivA1 GLU 78 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.09 6fivA1 GLU 78 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 6fivA1 GLU 78 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 6fivA1 GLU 78 HG3 0.02 -0.01 0.11 -0.04 2.34 2.41 6fivA1 ASN 79 H -0.01 -0.02 -0.36 -0.55 8.53 7.59 6fivA1 ASN 79 HA -0.16 0.15 0.54 -0.75 4.76 4.53 6fivA1 ASN 79 HB2 -0.24 -0.03 0.02 -0.04 2.88 2.58 6fivA1 ASN 79 HB3 -0.50 0.03 0.10 -0.04 2.79 2.38 6fivA1 ASN 79 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.90 6fivA1 ASN 79 HD22 -0.15 0.04 0.05 -0.04 7.74 7.64 6fivA1 TYR 80 H 0.04 0.58 -0.31 -0.55 8.29 8.05 6fivA1 TYR 80 HA -0.03 0.15 0.90 -0.75 4.56 4.82 6fivA1 TYR 80 HB2 -0.07 -0.09 -0.06 -0.04 3.06 2.80 6fivA1 TYR 80 HB3 -0.09 0.10 -0.01 -0.04 2.98 2.94 6fivA1 TYR 80 HD2 -0.04 -0.07 -0.06 -0.04 7.15 6.95 6fivA1 TYR 80 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.80 6fivA1 LYS 81 H 0.11 0.12 0.13 -0.55 8.42 8.22 6fivA1 LYS 81 HA 0.02 0.07 0.74 -0.75 4.32 4.40 6fivA1 LYS 81 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 6fivA1 LYS 81 HB3 0.04 -0.05 0.16 -0.04 1.79 1.90 6fivA1 LYS 81 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 6fivA1 LYS 81 HG3 0.02 0.19 -0.40 -0.04 1.46 1.23 6fivA1 LYS 81 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 6fivA1 LYS 81 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 6fivA1 LYS 81 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 6fivA1 LYS 81 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 6fivA1 THR 82 H 0.01 0.09 0.17 -0.55 8.28 8.00 6fivA1 THR 82 HA -0.02 0.13 0.48 -0.75 4.39 4.22 6fivA1 THR 82 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 6fivA1 THR 82 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.16 6fivA1 GLN 83 H -0.04 0.21 0.37 -0.55 8.47 8.46 6fivA1 GLN 83 HA 0.06 0.15 0.81 -0.75 4.36 4.62 6fivA1 GLN 83 HB2 0.04 -0.10 0.03 -0.04 2.15 2.08 6fivA1 GLN 83 HB3 0.22 0.03 0.01 -0.04 2.02 2.25 6fivA1 GLN 83 HG2 0.06 0.07 -0.11 -0.04 2.40 2.38 6fivA1 GLN 83 HG3 -0.01 0.17 -0.31 -0.04 2.39 2.20 6fivA1 GLN 83 HE21 0.10 0.40 0.07 -0.04 6.97 7.50 6fivA1 GLN 83 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 6fivA1 CYS 84 H 0.09 0.25 0.18 -0.55 8.50 8.47 6fivA1 CYS 84 HA 0.01 0.23 1.03 -0.75 4.58 5.09 6fivA1 CYS 84 HB2 0.06 -0.02 -0.02 -0.04 2.97 2.95 6fivA1 CYS 84 HB3 0.08 -0.00 0.13 -0.04 2.97 3.14 6fivA1 ILE 85 H -0.09 0.69 0.36 -0.55 8.25 8.67 6fivA1 ILE 85 HA 0.03 0.20 0.84 -0.75 4.18 4.49 6fivA1 ILE 85 HB -0.13 0.02 0.09 -0.04 1.89 1.82 6fivA1 ILE 85 HG12 -0.44 0.03 -0.10 -0.04 1.49 0.95 6fivA1 ILE 85 HG13 -0.21 -0.08 -0.37 -0.04 1.21 0.50 6fivA1 ILE 85 HG23 -0.18 -0.00 -0.24 -0.04 0.93 0.47 6fivA1 ILE 85 HD13 -0.60 0.00 -0.15 -0.04 0.88 0.09 6fivA1 PHE 86 H 0.22 0.21 0.18 -0.55 8.34 8.39 6fivA1 PHE 86 HA 0.09 0.30 0.95 -0.75 4.62 5.21 6fivA1 PHE 86 HB2 0.03 -0.00 0.13 -0.04 3.15 3.27 6fivA1 PHE 86 HB3 0.05 -0.06 -0.00 -0.04 3.06 3.00 6fivA1 PHE 86 HD2 0.07 -0.01 -0.22 -0.04 7.28 7.09 6fivA1 PHE 86 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 6fivA1 PHE 86 HZ -0.21 0.00 -0.07 -0.04 7.32 7.00 6fivA1 GLY 87 H 0.09 0.69 0.25 -0.55 8.43 8.91 6fivA1 GLY 87 HA2 0.02 0.23 0.96 -0.51 4.01 4.71 6fivA1 GLY 87 HA3 -0.05 0.01 0.28 -0.51 4.01 3.75 6fivA1 ASN 88 H -0.02 0.15 0.17 -0.55 8.53 8.28 6fivA1 ASN 88 HA 0.05 0.32 1.12 -0.75 4.76 5.50 6fivA1 ASN 88 HB2 -0.01 -0.10 0.02 -0.04 2.88 2.75 6fivA1 ASN 88 HB3 0.01 0.12 0.10 -0.04 2.79 2.98 6fivA1 ASN 88 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 6fivA1 ASN 88 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 6fivA1 VAL 89 H 0.03 0.66 0.37 -0.55 8.24 8.75 6fivA1 VAL 89 HA -0.02 0.17 0.56 -0.75 4.13 4.09 6fivA1 VAL 89 HB -0.09 -0.02 -0.09 -0.04 2.12 1.88 6fivA1 VAL 89 HG13 0.03 0.00 -0.32 -0.04 0.97 0.65 6fivA1 VAL 89 HG23 -0.43 0.00 -0.24 -0.04 0.95 0.25 6fivA1 CYS 90 H -0.03 0.59 0.26 -0.55 8.50 8.78 6fivA1 CYS 90 HA -0.02 0.23 0.74 -0.75 4.58 4.78 6fivA1 CYS 90 HB2 -0.02 0.01 -0.14 -0.04 2.97 2.78 6fivA1 CYS 90 HB3 -0.01 0.04 0.02 -0.04 2.97 2.98 6fivA1 VAL 91 H 0.00 0.64 0.20 -0.55 8.24 8.53 6fivA1 VAL 91 HA -0.05 0.34 0.80 -0.75 4.13 4.46 6fivA1 VAL 91 HB 0.08 0.04 0.12 -0.04 2.12 2.32 6fivA1 VAL 91 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.57 6fivA1 VAL 91 HG23 -0.38 0.03 -0.22 -0.04 0.95 0.34 6fivA1 LEU 92 H -0.01 0.49 0.28 -0.55 8.37 8.59 6fivA1 LEU 92 HA 0.01 0.24 0.94 -0.75 4.35 4.78 6fivA1 LEU 92 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.73 6fivA1 LEU 92 HB3 0.00 -0.15 0.08 -0.04 1.64 1.53 6fivA1 LEU 92 HG 0.00 0.15 -0.08 -0.04 1.64 1.67 6fivA1 LEU 92 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.62 6fivA1 LEU 92 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 6fivA1 GLU 93 H 0.02 0.32 0.21 -0.55 8.60 8.60 6fivA1 GLU 93 HA 0.03 0.07 0.47 -0.75 4.29 4.11 6fivA1 GLU 93 HB2 0.02 0.05 0.04 -0.04 2.09 2.15 6fivA1 GLU 93 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 6fivA1 GLU 93 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 6fivA1 GLU 93 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 6fivA1 ASP 94 H 0.01 -0.01 -0.34 -0.55 8.40 7.51 6fivA1 ASP 94 HA 0.01 0.33 0.85 -0.75 4.63 5.06 6fivA1 ASP 94 HB2 0.00 0.09 0.10 -0.04 2.71 2.87 6fivA1 ASP 94 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 6fivA1 ASN 95 H 0.01 0.20 -0.29 -0.55 8.53 7.90 6fivA1 ASN 95 HA -0.00 -0.14 0.38 -0.75 4.76 4.25 6fivA1 ASN 95 HB2 -0.00 0.25 -0.13 -0.04 2.88 2.96 6fivA1 ASN 95 HB3 -0.01 0.04 0.20 -0.04 2.79 2.99 6fivA1 ASN 95 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 6fivA1 ASN 95 HD22 0.00 0.12 -0.12 -0.04 7.74 7.69 6fivA1 SER 96 H -0.00 -0.08 -0.24 -0.55 8.46 7.60 6fivA1 SER 96 HA -0.00 0.28 0.64 -0.75 4.49 4.65 6fivA1 SER 96 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 6fivA1 SER 96 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 6fivA1 LEU 97 H -0.01 -0.10 -0.23 -0.55 8.37 7.48 6fivA1 LEU 97 HA -0.00 0.08 0.42 -0.75 4.35 4.09 6fivA1 LEU 97 HB2 -0.01 -0.10 -0.10 -0.04 1.64 1.38 6fivA1 LEU 97 HB3 -0.01 0.13 -0.23 -0.04 1.64 1.49 6fivA1 LEU 97 HG -0.00 -0.13 -0.14 -0.04 1.64 1.33 6fivA1 LEU 97 HD13 0.01 0.03 -0.17 -0.04 0.93 0.75 6fivA1 LEU 97 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 6fivA1 ILE 98 H -0.01 0.07 0.16 -0.55 8.25 7.93 6fivA1 ILE 98 HA -0.01 0.17 0.63 -0.75 4.18 4.21 6fivA1 ILE 98 HB -0.00 -0.08 0.15 -0.04 1.89 1.92 6fivA1 ILE 98 HG12 -0.00 0.05 -0.00 -0.04 1.49 1.49 6fivA1 ILE 98 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.18 6fivA1 ILE 98 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 6fivA1 ILE 98 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 6fivA1 VAL 99 H -0.01 0.10 0.09 -0.55 8.24 7.87 6fivA1 VAL 99 HA -0.04 0.28 0.79 -0.75 4.13 4.40 6fivA1 VAL 99 HB -0.01 0.12 0.02 -0.04 2.12 2.21 6fivA1 VAL 99 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 6fivA1 VAL 99 HG23 0.01 -0.04 -0.06 -0.04 0.95 0.82 6fivA1 PRO 100 HA 0.00 0.08 0.75 -0.51 4.44 4.76 6fivA1 PRO 100 HB2 -0.57 0.01 -0.07 -0.04 2.28 1.61 6fivA1 PRO 100 HB3 -0.21 -0.06 0.18 -0.04 2.02 1.89 6fivA1 PRO 100 HG2 -0.56 0.14 -0.07 -0.04 2.03 1.50 6fivA1 PRO 100 HG3 -0.30 -0.01 0.04 -0.04 2.03 1.72 6fivA1 PRO 100 HD2 -0.13 0.28 0.31 -0.04 3.68 4.11 6fivA1 PRO 100 HD3 -0.12 0.14 0.14 -0.04 3.65 3.77 6fivA1 LEU 101 H 0.16 0.45 0.35 -0.55 8.37 8.77 6fivA1 LEU 101 HA 0.14 0.22 0.94 -0.75 4.35 4.90 6fivA1 LEU 101 HB2 0.07 -0.14 0.27 -0.04 1.64 1.80 6fivA1 LEU 101 HB3 0.05 0.04 -0.02 -0.04 1.64 1.68 6fivA1 LEU 101 HG 0.04 0.04 0.02 -0.04 1.64 1.71 6fivA1 LEU 101 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 6fivA1 LEU 101 HD23 0.04 0.02 -0.19 -0.04 0.89 0.71 6fivA1 LEU 102 H 0.12 0.74 0.23 -0.55 8.37 8.91 6fivA1 LEU 102 HA -0.18 0.03 0.88 -0.75 4.35 4.33 6fivA1 LEU 102 HB2 -0.34 -0.00 -0.06 -0.04 1.64 1.20 6fivA1 LEU 102 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 6fivA1 LEU 102 HG -0.10 0.03 -0.16 -0.04 1.64 1.37 6fivA1 LEU 102 HD13 -0.45 -0.00 -0.08 -0.04 0.93 0.35 6fivA1 LEU 102 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.66 6fivA1 GLY 103 H -0.05 0.03 0.00 -0.55 8.43 7.87 6fivA1 GLY 103 HA2 -0.01 0.39 0.63 -0.51 4.01 4.52 6fivA1 GLY 103 HA3 -0.02 0.01 -0.12 -0.51 4.01 3.38 6fivA1 ARG 104 H -0.01 0.67 0.13 -0.55 8.46 8.70 6fivA1 ARG 104 HA -0.01 0.02 0.27 -0.75 4.34 3.86 6fivA1 ARG 104 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 6fivA1 ARG 104 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 6fivA1 ARG 104 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 6fivA1 ARG 104 HG3 -0.00 0.14 -0.01 -0.04 1.67 1.76 6fivA1 ARG 104 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 6fivA1 ARG 104 HD3 -0.00 0.09 0.02 -0.04 3.22 3.29 6fivA1 ASP 105 H -0.03 0.21 -0.22 -0.55 8.40 7.81 6fivA1 ASP 105 HA -0.04 0.11 0.43 -0.75 4.63 4.38 6fivA1 ASP 105 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 6fivA1 ASP 105 HB3 -0.03 0.14 0.20 -0.04 2.70 2.97 6fivA1 ASN 106 H -0.07 0.17 -0.23 -0.55 8.53 7.85 6fivA1 ASN 106 HA -0.18 0.21 0.94 -0.75 4.76 4.98 6fivA1 ASN 106 HB2 -0.13 -0.00 0.03 -0.04 2.88 2.74 6fivA1 ASN 106 HB3 -0.27 0.03 -0.03 -0.04 2.79 2.48 6fivA1 ASN 106 HD21 -0.07 0.47 0.16 -0.04 7.03 7.55 6fivA1 ASN 106 HD22 -0.12 -0.10 0.06 -0.04 7.74 7.54 6fivA1 MET 107 H -0.04 0.50 -0.03 -0.55 8.47 8.36 6fivA1 MET 107 HA 0.12 0.03 0.28 -0.75 4.52 4.20 6fivA1 MET 107 HB2 -0.00 -0.00 -0.05 -0.04 2.15 2.06 6fivA1 MET 107 HB3 0.02 0.04 -0.10 -0.04 2.03 1.95 6fivA1 MET 107 HG2 0.03 -0.03 -0.14 -0.04 2.63 2.44 6fivA1 MET 107 HG3 -0.01 0.12 -0.31 -0.04 2.56 2.33 6fivA1 MET 107 HE3 -0.00 0.04 -0.48 -0.04 2.10 1.62 6fivA1 ILE 108 H -0.04 0.41 -0.35 -0.55 8.25 7.72 6fivA1 ILE 108 HA -0.00 0.11 0.41 -0.75 4.18 3.94 6fivA1 ILE 108 HB -0.04 0.00 0.08 -0.04 1.89 1.89 6fivA1 ILE 108 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 6fivA1 ILE 108 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 6fivA1 ILE 108 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.69 6fivA1 ILE 108 HD13 -0.02 0.05 -0.00 -0.04 0.88 0.87 6fivA1 LYS 109 H -0.13 0.18 -0.21 -0.55 8.42 7.71 6fivA1 LYS 109 HA -0.08 0.07 0.49 -0.75 4.32 4.04 6fivA1 LYS 109 HB2 -0.37 0.09 0.13 -0.04 1.87 1.67 6fivA1 LYS 109 HB3 -0.24 -0.02 0.06 -0.04 1.79 1.55 6fivA1 LYS 109 HG2 -0.08 -0.01 0.09 -0.04 1.46 1.42 6fivA1 LYS 109 HG3 -0.11 0.04 0.14 -0.04 1.46 1.49 6fivA1 LYS 109 HD2 -0.11 -0.01 0.13 -0.04 1.69 1.66 6fivA1 LYS 109 HD3 -0.16 -0.01 0.06 -0.04 1.68 1.52 6fivA1 LYS 109 HE2 -0.04 -0.02 0.09 -0.04 2.99 2.99 6fivA1 LYS 109 HE3 -0.04 -0.03 0.09 -0.04 2.99 2.97 6fivA1 PHE 110 H -0.07 0.28 -0.39 -0.55 8.34 7.60 6fivA1 PHE 110 HA -0.03 0.09 0.54 -0.75 4.62 4.47 6fivA1 PHE 110 HB2 -0.07 0.03 0.00 -0.04 3.15 3.07 6fivA1 PHE 110 HB3 -0.06 -0.01 -0.00 -0.04 3.06 2.95 6fivA1 PHE 110 HD2 -0.08 0.02 -0.16 -0.04 7.28 7.01 6fivA1 PHE 110 HE2 -0.12 -0.04 -0.24 -0.04 7.38 6.94 6fivA1 PHE 110 HZ -0.11 -0.04 -0.27 -0.04 7.32 6.86 6fivA1 ASN 111 H 0.05 0.26 -0.51 -0.55 8.53 7.78 6fivA1 ASN 111 HA 0.03 0.04 0.29 -0.75 4.76 4.37 6fivA1 ASN 111 HB2 0.04 -0.01 -0.19 -0.04 2.88 2.69 6fivA1 ASN 111 HB3 0.06 0.15 0.12 -0.04 2.79 3.08 6fivA1 ASN 111 HD21 0.03 -0.05 0.02 -0.04 7.03 6.98 6fivA1 ASN 111 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 6fivA1 ILE 112 H 0.07 0.49 -0.05 -0.55 8.25 8.20 6fivA1 ILE 112 HA 0.04 0.16 0.72 -0.75 4.18 4.35 6fivA1 ILE 112 HB 0.03 -0.09 0.00 -0.04 1.89 1.79 6fivA1 ILE 112 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 6fivA1 ILE 112 HG13 0.07 0.07 -0.25 -0.04 1.21 1.05 6fivA1 ILE 112 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 6fivA1 ILE 112 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.70 6fivA1 ARG 113 H 0.03 0.26 0.15 -0.55 8.46 8.34 6fivA1 ARG 113 HA 0.02 0.15 0.91 -0.75 4.34 4.66 6fivA1 ARG 113 HB2 0.02 0.04 -0.05 -0.04 1.90 1.87 6fivA1 ARG 113 HB3 0.02 0.08 -0.13 -0.04 1.80 1.73 6fivA1 ARG 113 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.54 6fivA1 ARG 113 HG3 0.02 0.06 -0.46 -0.04 1.67 1.24 6fivA1 ARG 113 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.10 6fivA1 ARG 113 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 6fivA1 LEU 114 H 0.01 0.13 0.12 -0.55 8.37 8.09 6fivA1 LEU 114 HA 0.02 0.13 0.82 -0.75 4.35 4.57 6fivA1 LEU 114 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 6fivA1 LEU 114 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 6fivA1 LEU 114 HG 0.01 -0.03 -0.09 -0.04 1.64 1.49 6fivA1 LEU 114 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 6fivA1 LEU 114 HD23 0.02 0.02 0.03 -0.04 0.89 0.91 6fivA1 VAL 115 H 0.02 0.24 0.17 -0.55 8.24 8.12 6fivA1 VAL 115 HA 0.01 0.20 0.86 -0.75 4.13 4.44 6fivA1 VAL 115 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 6fivA1 VAL 115 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 6fivA1 VAL 115 HG23 0.02 0.03 -0.28 -0.04 0.95 0.67 6fivA1 MET 116 H 0.01 0.32 0.03 -0.55 8.47 8.28 6fivA1 MET 116 HA 0.01 0.23 0.60 -0.75 4.52 4.60 6fivA1 MET 116 HB2 0.01 0.02 -0.20 -0.04 2.15 1.94 6fivA1 MET 116 HB3 0.01 0.01 0.03 -0.04 2.03 2.03 6fivA1 MET 116 HG2 0.01 -0.00 0.06 -0.04 2.63 2.65 6fivA1 MET 116 HG3 0.01 0.03 0.04 -0.04 2.56 2.60 6fivA1 MET 116 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07