============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 20.298 20.440 9.996 -99.200 -91.000 TYR 13 0.840 17.693 15.862 27.555 -99.200 -91.000 PHE 25 1.000 12.360 18.149 15.487 -99.200 -91.000 TYR 26 0.840 5.910 14.298 11.558 -99.200 -91.000 PHE 31 1.000 14.996 8.269 17.578 -99.200 -91.000 HIS 35 0.900 8.031 13.800 6.342 -99.200 -91.000 PHE 55 1.000 25.631 14.358 14.736 -99.200 -91.000 PHE 67 1.000 19.990 6.236 15.118 -99.200 -91.000 TRP 78 1.040 6.613 6.631 15.832 -99.200 -91.000 TRP6 78 1.020 8.845 6.925 16.513 -99.200 -91.000 TRP 94 1.040 18.527 5.393 30.240 -99.200 -91.000 TRP6 94 1.020 19.319 3.333 29.433 -99.200 -91.000 HIS 103 0.900 18.449 0.140 25.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6fdrA1 ALA 1 HA 0.14 -0.12 0.21 -0.75 4.34 3.81 6fdrA1 ALA 1 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 6fdrA1 PHE 2 H 0.30 0.02 0.09 -0.55 8.34 8.20 6fdrA1 PHE 2 HA 0.05 0.20 0.89 -0.75 4.62 5.01 6fdrA1 PHE 2 HB2 0.00 -0.09 0.03 -0.04 3.15 3.05 6fdrA1 PHE 2 HB3 0.04 0.01 -0.06 -0.04 3.06 3.01 6fdrA1 PHE 2 HD2 0.03 -0.03 -0.28 -0.04 7.28 6.96 6fdrA1 PHE 2 HE2 0.02 0.13 -0.07 -0.04 7.38 7.42 6fdrA1 PHE 2 HZ 0.03 0.13 -0.05 -0.04 7.32 7.39 6fdrA1 VAL 3 H 0.16 0.57 0.20 -0.55 8.24 8.63 6fdrA1 VAL 3 HA 0.11 0.11 0.83 -0.75 4.13 4.42 6fdrA1 VAL 3 HB 0.12 0.03 -0.02 -0.04 2.12 2.20 6fdrA1 VAL 3 HG13 0.17 0.02 -0.32 -0.04 0.97 0.80 6fdrA1 VAL 3 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 6fdrA1 VAL 4 H 0.13 0.12 0.15 -0.55 8.24 8.09 6fdrA1 VAL 4 HA 0.16 0.09 0.75 -0.75 4.13 4.37 6fdrA1 VAL 4 HB -0.06 0.14 0.24 -0.04 2.12 2.40 6fdrA1 VAL 4 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 6fdrA1 VAL 4 HG23 0.16 -0.04 -0.20 -0.04 0.95 0.83 6fdrA1 THR 5 H 0.13 0.37 0.22 -0.55 8.28 8.44 6fdrA1 THR 5 HA -0.70 0.22 0.88 -0.75 4.39 4.03 6fdrA1 THR 5 HB -0.42 -0.15 0.24 -0.04 4.32 3.95 6fdrA1 THR 5 HG23 0.10 0.05 -0.14 -0.04 1.22 1.19 6fdrA1 ASP 6 H -0.59 0.19 0.19 -0.55 8.40 7.63 6fdrA1 ASP 6 HA -0.28 0.07 0.19 -0.75 4.63 3.86 6fdrA1 ASP 6 HB2 -0.18 0.03 0.19 -0.04 2.71 2.72 6fdrA1 ASP 6 HB3 -0.04 0.07 0.14 -0.04 2.70 2.83 6fdrA1 ASN 7 H 0.01 0.09 -0.10 -0.55 8.53 7.99 6fdrA1 ASN 7 HA 0.10 0.21 0.39 -0.75 4.76 4.71 6fdrA1 ASN 7 HB2 0.09 -0.02 0.10 -0.04 2.88 3.01 6fdrA1 ASN 7 HB3 0.10 0.02 -0.04 -0.04 2.79 2.83 6fdrA1 ASN 7 HD21 0.13 -0.06 0.10 -0.04 7.03 7.15 6fdrA1 ASN 7 HD22 0.11 0.53 0.15 -0.04 7.74 8.49 6fdrA1 CYS 8 H 0.16 0.30 -0.31 -0.55 8.50 8.10 6fdrA1 CYS 8 HA 0.13 -0.09 0.61 -0.75 4.58 4.48 6fdrA1 CYS 8 HB2 0.19 -0.08 0.09 -0.04 2.97 3.13 6fdrA1 CYS 8 HB3 0.53 0.19 0.06 -0.04 2.97 3.71 6fdrA1 ILE 9 H 0.17 0.33 -0.15 -0.55 8.25 8.05 6fdrA1 ILE 9 HA 0.15 0.27 0.54 -0.75 4.18 4.38 6fdrA1 ILE 9 HB 0.01 0.04 0.06 -0.04 1.89 1.96 6fdrA1 ILE 9 HG12 -0.45 -0.03 -0.06 -0.04 1.49 0.91 6fdrA1 ILE 9 HG13 -0.13 -0.02 0.03 -0.04 1.21 1.05 6fdrA1 ILE 9 HG23 -0.07 0.03 -0.24 -0.04 0.93 0.60 6fdrA1 ILE 9 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.51 6fdrA1 LYS 10 H -0.07 0.53 0.31 -0.55 8.42 8.64 6fdrA1 LYS 10 HA -0.26 0.00 0.28 -0.75 4.32 3.59 6fdrA1 LYS 10 HB2 -0.58 0.21 -0.12 -0.04 1.87 1.35 6fdrA1 LYS 10 HB3 -1.03 -0.04 0.14 -0.04 1.79 0.82 6fdrA1 LYS 10 HG2 -0.55 -0.01 0.03 -0.04 1.46 0.88 6fdrA1 LYS 10 HG3 -0.58 0.00 -0.14 -0.04 1.46 0.70 6fdrA1 LYS 10 HD2 -2.88 0.02 -0.05 -0.04 1.69 -1.27 6fdrA1 LYS 10 HD3 -1.96 -0.04 -0.01 -0.04 1.68 -0.37 6fdrA1 LYS 10 HE2 -0.74 0.06 -0.02 -0.04 2.99 2.24 6fdrA1 LYS 10 HE3 -1.28 -0.01 -0.03 -0.04 2.99 1.63 6fdrA1 CYS 11 H -0.05 0.43 -0.59 -0.55 8.50 7.74 6fdrA1 CYS 11 HA -0.23 0.12 0.89 -0.75 4.58 4.61 6fdrA1 CYS 11 HB2 -0.06 0.03 0.20 -0.04 2.97 3.09 6fdrA1 CYS 11 HB3 -0.57 -0.17 0.04 -0.04 2.97 2.24 6fdrA1 LYS 12 H -0.07 0.46 0.24 -0.55 8.42 8.50 6fdrA1 LYS 12 HA -0.03 -0.12 0.32 -0.75 4.32 3.74 6fdrA1 LYS 12 HB2 -0.04 0.03 -0.32 -0.04 1.87 1.50 6fdrA1 LYS 12 HB3 -0.09 0.16 -0.07 -0.04 1.79 1.74 6fdrA1 LYS 12 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 6fdrA1 LYS 12 HG3 -0.04 -0.15 -0.18 -0.04 1.46 1.06 6fdrA1 LYS 12 HD2 -0.06 -0.20 -0.32 -0.04 1.69 1.07 6fdrA1 LYS 12 HD3 -0.08 0.10 -0.11 -0.04 1.68 1.55 6fdrA1 LYS 12 HE2 -0.08 -0.06 -0.11 -0.04 2.99 2.69 6fdrA1 LYS 12 HE3 -0.12 -0.02 -0.11 -0.04 2.99 2.69 6fdrA1 TYR 13 H -0.01 0.01 -0.04 -0.55 8.29 7.69 6fdrA1 TYR 13 HA -0.02 0.22 0.42 -0.75 4.56 4.43 6fdrA1 TYR 13 HB2 -0.02 -0.20 0.14 -0.04 3.06 2.94 6fdrA1 TYR 13 HB3 -0.03 0.09 0.06 -0.04 2.98 3.06 6fdrA1 TYR 13 HD2 0.01 -0.06 0.04 -0.04 7.15 7.10 6fdrA1 TYR 13 HE2 0.03 0.04 -0.07 -0.04 6.85 6.80 6fdrA1 THR 14 H 0.03 -0.05 -0.20 -0.55 8.28 7.51 6fdrA1 THR 14 HA -0.12 -0.09 0.16 -0.75 4.39 3.58 6fdrA1 THR 14 HB -0.10 -0.04 0.08 -0.04 4.32 4.23 6fdrA1 THR 14 HG23 -0.06 0.08 -0.26 -0.04 1.22 0.94 6fdrA1 ASP 15 H 0.01 0.02 -0.33 -0.55 8.40 7.55 6fdrA1 ASP 15 HA -0.06 0.20 0.47 -0.75 4.63 4.48 6fdrA1 ASP 15 HB2 -0.05 -0.06 -0.02 -0.04 2.71 2.54 6fdrA1 ASP 15 HB3 -0.06 0.07 -0.04 -0.04 2.70 2.63 6fdrA1 CYS 16 H -0.14 -0.03 -0.27 -0.55 8.50 7.52 6fdrA1 CYS 16 HA -0.13 0.12 0.29 -0.75 4.58 4.11 6fdrA1 CYS 16 HB2 -0.39 0.00 -0.13 -0.04 2.97 2.41 6fdrA1 CYS 16 HB3 -0.13 0.02 -0.02 -0.04 2.97 2.80 6fdrA1 VAL 17 H -0.38 0.16 -0.51 -0.55 8.24 6.95 6fdrA1 VAL 17 HA -0.41 -0.02 0.14 -0.75 4.13 3.08 6fdrA1 VAL 17 HB -0.14 0.10 -0.20 -0.04 2.12 1.83 6fdrA1 VAL 17 HG13 -0.40 -0.04 -0.17 -0.04 0.97 0.33 6fdrA1 VAL 17 HG23 -0.13 0.13 -0.47 -0.04 0.95 0.44 6fdrA1 GLU 18 H -0.13 0.22 -0.53 -0.55 8.60 7.61 6fdrA1 GLU 18 HA -0.05 0.13 0.35 -0.75 4.29 3.96 6fdrA1 GLU 18 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 6fdrA1 GLU 18 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.95 6fdrA1 GLU 18 HG2 -0.05 -0.00 -0.18 -0.04 2.34 2.07 6fdrA1 GLU 18 HG3 -0.04 -0.03 -0.14 -0.04 2.34 2.09 6fdrA1 VAL 19 H -0.06 0.27 -0.31 -0.55 8.24 7.60 6fdrA1 VAL 19 HA -0.02 0.23 0.74 -0.75 4.13 4.32 6fdrA1 VAL 19 HB -0.02 -0.05 0.01 -0.04 2.12 2.01 6fdrA1 VAL 19 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 6fdrA1 VAL 19 HG23 -0.02 0.04 -0.31 -0.04 0.95 0.61 6fdrA1 CYS 20 H 0.01 0.28 -0.39 -0.55 8.50 7.85 6fdrA1 CYS 20 HA 0.05 -0.03 0.42 -0.75 4.58 4.27 6fdrA1 CYS 20 HB2 0.32 0.02 0.04 -0.04 2.97 3.31 6fdrA1 CYS 20 HB3 0.14 0.18 0.18 -0.04 2.97 3.43 6fdrA1 PRO 21 HA 0.00 0.19 0.28 -0.51 4.44 4.41 6fdrA1 PRO 21 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 6fdrA1 PRO 21 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 6fdrA1 PRO 21 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.04 6fdrA1 PRO 21 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 6fdrA1 PRO 21 HD2 0.00 -0.11 0.22 -0.04 3.68 3.75 6fdrA1 PRO 21 HD3 -0.01 0.35 0.33 -0.04 3.65 4.29 6fdrA1 VAL 22 H 0.02 -0.05 -0.20 -0.55 8.24 7.45 6fdrA1 VAL 22 HA 0.00 0.28 0.78 -0.75 4.13 4.45 6fdrA1 VAL 22 HB 0.00 0.11 0.09 -0.04 2.12 2.28 6fdrA1 VAL 22 HG13 0.00 0.02 -0.07 -0.04 0.97 0.87 6fdrA1 VAL 22 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 6fdrA1 ASP 23 H 0.03 0.14 -0.29 -0.55 8.40 7.73 6fdrA1 ASP 23 HA 0.05 0.03 0.34 -0.75 4.63 4.29 6fdrA1 ASP 23 HB2 -0.01 0.15 -0.22 -0.04 2.71 2.58 6fdrA1 ASP 23 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 6fdrA1 CYS 24 H 0.04 -0.05 -0.11 -0.55 8.50 7.82 6fdrA1 CYS 24 HA 0.02 0.34 0.75 -0.75 4.58 4.94 6fdrA1 CYS 24 HB2 0.10 -0.03 0.17 -0.04 2.97 3.17 6fdrA1 CYS 24 HB3 0.02 0.17 -0.25 -0.04 2.97 2.88 6fdrA1 PHE 25 H 0.09 0.13 -0.13 -0.55 8.34 7.87 6fdrA1 PHE 25 HA 0.07 0.34 1.01 -0.75 4.62 5.28 6fdrA1 PHE 25 HB2 -0.09 0.14 0.09 -0.04 3.15 3.25 6fdrA1 PHE 25 HB3 -0.04 0.02 -0.05 -0.04 3.06 2.94 6fdrA1 PHE 25 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.12 6fdrA1 PHE 25 HE2 -0.00 -0.02 -0.22 -0.04 7.38 7.10 6fdrA1 PHE 25 HZ 0.00 -0.06 -0.21 -0.04 7.32 7.01 6fdrA1 TYR 26 H 0.32 0.62 0.36 -0.55 8.29 9.04 6fdrA1 TYR 26 HA 0.17 0.23 0.83 -0.75 4.56 5.03 6fdrA1 TYR 26 HB2 0.23 -0.11 -0.06 -0.04 3.06 3.08 6fdrA1 TYR 26 HB3 0.30 0.10 -0.23 -0.04 2.98 3.11 6fdrA1 TYR 26 HD2 0.14 0.03 -0.34 -0.04 7.15 6.93 6fdrA1 TYR 26 HE2 0.08 -0.09 -0.04 -0.04 6.85 6.77 6fdrA1 GLU 27 H 0.20 0.77 0.13 -0.55 8.60 9.15 6fdrA1 GLU 27 HA -0.07 -0.01 0.69 -0.75 4.29 4.14 6fdrA1 GLU 27 HB2 -0.04 -0.10 -0.07 -0.04 2.09 1.84 6fdrA1 GLU 27 HB3 -0.07 0.09 0.07 -0.04 1.99 2.03 6fdrA1 GLU 27 HG2 -0.25 0.06 -0.37 -0.04 2.34 1.73 6fdrA1 GLU 27 HG3 -0.15 -0.03 -0.03 -0.04 2.34 2.09 6fdrA1 GLY 28 H -0.58 0.44 0.40 -0.55 8.43 8.15 6fdrA1 GLY 28 HA2 -1.88 0.17 0.81 -0.51 4.01 2.60 6fdrA1 GLY 28 HA3 -2.12 -0.02 0.40 -0.51 4.01 1.76 6fdrA1 PRO 29 HA -0.18 0.11 0.40 -0.51 4.44 4.26 6fdrA1 PRO 29 HB2 -0.07 -0.02 0.07 -0.04 2.28 2.22 6fdrA1 PRO 29 HB3 -0.09 0.03 0.09 -0.04 2.02 2.02 6fdrA1 PRO 29 HG2 -0.05 0.13 -0.01 -0.04 2.03 2.06 6fdrA1 PRO 29 HG3 -0.14 0.05 0.05 -0.04 2.03 1.96 6fdrA1 PRO 29 HD2 -0.18 0.31 0.21 -0.04 3.68 3.98 6fdrA1 PRO 29 HD3 -0.52 0.14 0.21 -0.04 3.65 3.44 6fdrA1 ASN 30 H -0.08 0.12 -0.18 -0.55 8.53 7.84 6fdrA1 ASN 30 HA -0.06 0.28 0.83 -0.75 4.76 5.06 6fdrA1 ASN 30 HB2 -0.11 -0.10 0.19 -0.04 2.88 2.82 6fdrA1 ASN 30 HB3 -0.08 0.10 -0.21 -0.04 2.79 2.55 6fdrA1 ASN 30 HD21 -0.06 0.49 0.06 -0.04 7.03 7.48 6fdrA1 ASN 30 HD22 -0.16 -0.01 0.01 -0.04 7.74 7.55 6fdrA1 PHE 31 H -0.01 0.41 -0.10 -0.55 8.34 8.09 6fdrA1 PHE 31 HA 0.06 0.04 0.57 -0.75 4.62 4.54 6fdrA1 PHE 31 HB2 0.15 0.03 -0.47 -0.04 3.15 2.83 6fdrA1 PHE 31 HB3 0.32 0.00 -0.18 -0.04 3.06 3.16 6fdrA1 PHE 31 HD2 0.35 -0.05 -0.16 -0.04 7.28 7.39 6fdrA1 PHE 31 HE2 0.19 0.05 -0.14 -0.04 7.38 7.44 6fdrA1 PHE 31 HZ 0.45 0.15 -0.12 -0.04 7.32 7.75 6fdrA1 LEU 32 H -0.41 0.13 0.14 -0.55 8.37 7.69 6fdrA1 LEU 32 HA 0.05 0.33 0.98 -0.75 4.35 4.96 6fdrA1 LEU 32 HB2 -0.04 -0.16 0.01 -0.04 1.64 1.42 6fdrA1 LEU 32 HB3 0.17 -0.00 -0.12 -0.04 1.64 1.65 6fdrA1 LEU 32 HG 0.09 0.21 -0.10 -0.04 1.64 1.80 6fdrA1 LEU 32 HD13 -0.06 0.03 -0.22 -0.04 0.93 0.64 6fdrA1 LEU 32 HD23 -0.12 -0.04 -0.13 -0.04 0.89 0.56 6fdrA1 VAL 33 H 0.25 0.71 0.33 -0.55 8.24 8.98 6fdrA1 VAL 33 HA -0.02 0.06 0.74 -0.75 4.13 4.15 6fdrA1 VAL 33 HB 0.06 0.04 0.20 -0.04 2.12 2.38 6fdrA1 VAL 33 HG13 0.11 0.02 -0.17 -0.04 0.97 0.88 6fdrA1 VAL 33 HG23 0.24 0.01 -0.19 -0.04 0.95 0.96 6fdrA1 ILE 34 H 0.02 0.11 0.18 -0.55 8.25 8.01 6fdrA1 ILE 34 HA -0.20 0.31 0.91 -0.75 4.18 4.44 6fdrA1 ILE 34 HB -0.04 0.07 0.06 -0.04 1.89 1.93 6fdrA1 ILE 34 HG12 -1.11 -0.02 -0.18 -0.04 1.49 0.14 6fdrA1 ILE 34 HG13 -0.42 -0.07 -0.35 -0.04 1.21 0.33 6fdrA1 ILE 34 HG23 -0.09 -0.04 -0.21 -0.04 0.93 0.55 6fdrA1 ILE 34 HD13 0.06 -0.06 -0.37 -0.04 0.88 0.47 6fdrA1 HIS 35 H 0.19 0.66 0.28 -0.55 8.41 8.99 6fdrA1 HIS 35 HA -0.02 0.21 0.70 -0.75 4.63 4.77 6fdrA1 HIS 35 HB2 0.14 0.13 0.11 -0.04 3.26 3.60 6fdrA1 HIS 35 HB3 0.15 -0.10 0.24 -0.04 3.20 3.45 6fdrA1 HIS 35 HD2 -0.48 0.27 -0.08 -0.04 6.97 6.63 6fdrA1 HIS 35 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 6fdrA1 PRO 36 HA 0.05 0.03 0.27 -0.51 4.44 4.28 6fdrA1 PRO 36 HB2 0.00 0.06 -0.03 -0.04 2.28 2.28 6fdrA1 PRO 36 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 6fdrA1 PRO 36 HG2 -0.10 0.01 0.10 -0.04 2.03 2.00 6fdrA1 PRO 36 HG3 -0.09 0.03 0.11 -0.04 2.03 2.04 6fdrA1 PRO 36 HD2 -0.48 0.12 0.30 -0.04 3.68 3.58 6fdrA1 PRO 36 HD3 -0.13 0.35 0.24 -0.04 3.65 4.08 6fdrA1 ASP 37 H 0.24 0.11 -0.16 -0.55 8.40 8.04 6fdrA1 ASP 37 HA 0.08 0.19 0.73 -0.75 4.63 4.87 6fdrA1 ASP 37 HB2 0.27 0.00 0.01 -0.04 2.71 2.95 6fdrA1 ASP 37 HB3 0.08 0.03 0.08 -0.04 2.70 2.85 6fdrA1 GLU 38 H 0.26 0.05 -0.31 -0.55 8.60 8.06 6fdrA1 GLU 38 HA 0.00 0.18 0.67 -0.75 4.29 4.39 6fdrA1 GLU 38 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 6fdrA1 GLU 38 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 6fdrA1 GLU 38 HG2 -0.12 0.04 -0.04 -0.04 2.34 2.18 6fdrA1 GLU 38 HG3 -0.42 -0.11 -0.11 -0.04 2.34 1.66 6fdrA1 CYS 39 H 0.08 0.36 0.02 -0.55 8.50 8.41 6fdrA1 CYS 39 HA 0.01 -0.13 0.42 -0.75 4.58 4.12 6fdrA1 CYS 39 HB2 0.02 0.09 0.11 -0.04 2.97 3.15 6fdrA1 CYS 39 HB3 0.07 0.21 0.14 -0.04 2.97 3.35 6fdrA1 ILE 40 H 0.01 -0.03 0.18 -0.55 8.25 7.85 6fdrA1 ILE 40 HA 0.03 0.34 0.81 -0.75 4.18 4.61 6fdrA1 ILE 40 HB 0.01 0.05 0.16 -0.04 1.89 2.07 6fdrA1 ILE 40 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.47 6fdrA1 ILE 40 HG13 -0.01 -0.22 -0.13 -0.04 1.21 0.81 6fdrA1 ILE 40 HG23 0.01 0.07 -0.04 -0.04 0.93 0.93 6fdrA1 ILE 40 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 6fdrA1 ASP 41 H 0.05 -0.02 -0.10 -0.55 8.40 7.79 6fdrA1 ASP 41 HA 0.18 -0.10 0.26 -0.75 4.63 4.21 6fdrA1 ASP 41 HB2 0.11 0.23 -0.29 -0.04 2.71 2.72 6fdrA1 ASP 41 HB3 0.27 -0.02 0.12 -0.04 2.70 3.03 6fdrA1 CYS 42 H -0.09 -0.05 -0.21 -0.55 8.50 7.60 6fdrA1 CYS 42 HA -0.04 0.27 0.52 -0.75 4.58 4.58 6fdrA1 CYS 42 HB2 -0.05 0.11 0.12 -0.04 2.97 3.10 6fdrA1 CYS 42 HB3 -0.04 0.09 0.06 -0.04 2.97 3.03 6fdrA1 ALA 43 H -0.52 -0.05 -0.27 -0.55 8.40 7.01 6fdrA1 ALA 43 HA -1.20 -0.08 0.19 -0.75 4.34 2.49 6fdrA1 ALA 43 HB3 -0.01 0.09 -0.03 -0.04 1.41 1.42 6fdrA1 LEU 44 H -0.18 0.01 -0.53 -0.55 8.37 7.12 6fdrA1 LEU 44 HA -0.07 0.18 0.26 -0.75 4.35 3.97 6fdrA1 LEU 44 HB2 -0.06 -0.08 -0.04 -0.04 1.64 1.42 6fdrA1 LEU 44 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.60 6fdrA1 LEU 44 HG -0.06 -0.03 -0.10 -0.04 1.64 1.41 6fdrA1 LEU 44 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 6fdrA1 LEU 44 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.79 6fdrA1 CYS 45 H -0.12 -0.04 -0.32 -0.55 8.50 7.47 6fdrA1 CYS 45 HA -0.01 0.16 0.44 -0.75 4.58 4.42 6fdrA1 CYS 45 HB2 0.16 -0.05 -0.07 -0.04 2.97 2.97 6fdrA1 CYS 45 HB3 0.15 0.08 -0.05 -0.04 2.97 3.11 6fdrA1 GLU 46 H -0.07 0.17 -0.39 -0.55 8.60 7.77 6fdrA1 GLU 46 HA 0.04 -0.06 0.22 -0.75 4.29 3.73 6fdrA1 GLU 46 HB2 0.16 -0.14 -0.00 -0.04 2.09 2.06 6fdrA1 GLU 46 HB3 0.05 0.18 0.05 -0.04 1.99 2.22 6fdrA1 GLU 46 HG2 -0.00 0.17 -0.06 -0.04 2.34 2.41 6fdrA1 GLU 46 HG3 0.17 -0.10 -0.05 -0.04 2.34 2.32 6fdrA1 PRO 47 HA -0.03 0.12 0.37 -0.51 4.44 4.39 6fdrA1 PRO 47 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 6fdrA1 PRO 47 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 6fdrA1 PRO 47 HG2 -0.03 0.13 -0.06 -0.04 2.03 2.03 6fdrA1 PRO 47 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 6fdrA1 PRO 47 HD2 -0.03 0.06 -0.42 -0.04 3.68 3.24 6fdrA1 PRO 47 HD3 -0.01 0.11 0.04 -0.04 3.65 3.75 6fdrA1 GLU 48 H -0.03 0.31 -0.64 -0.55 8.60 7.70 6fdrA1 GLU 48 HA -0.05 0.14 0.39 -0.75 4.29 4.02 6fdrA1 GLU 48 HB2 -0.04 0.04 0.03 -0.04 2.09 2.08 6fdrA1 GLU 48 HB3 -0.06 -0.09 -0.20 -0.04 1.99 1.60 6fdrA1 GLU 48 HG2 -0.04 0.13 -0.05 -0.04 2.34 2.34 6fdrA1 GLU 48 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.15 6fdrA1 CYS 49 H -0.03 0.33 -0.14 -0.55 8.50 8.12 6fdrA1 CYS 49 HA -0.03 0.02 0.50 -0.75 4.58 4.32 6fdrA1 CYS 49 HB2 0.02 -0.01 0.06 -0.04 2.97 3.00 6fdrA1 CYS 49 HB3 -0.00 0.15 0.17 -0.04 2.97 3.24 6fdrA1 PRO 50 HA -0.15 0.20 0.37 -0.51 4.44 4.35 6fdrA1 PRO 50 HB2 -1.00 -0.01 -0.07 -0.04 2.28 1.15 6fdrA1 PRO 50 HB3 -0.44 0.09 0.09 -0.04 2.02 1.72 6fdrA1 PRO 50 HG2 -0.84 0.01 0.09 -0.04 2.03 1.26 6fdrA1 PRO 50 HG3 -0.30 0.16 0.11 -0.04 2.03 1.96 6fdrA1 PRO 50 HD2 -0.07 -0.12 0.23 -0.04 3.68 3.67 6fdrA1 PRO 50 HD3 -0.11 0.32 0.36 -0.04 3.65 4.17 6fdrA1 ALA 51 H 0.08 -0.04 -0.36 -0.55 8.40 7.53 6fdrA1 ALA 51 HA 0.14 0.26 0.59 -0.75 4.34 4.57 6fdrA1 ALA 51 HB3 0.24 -0.03 -0.05 -0.04 1.41 1.53 6fdrA1 GLN 52 H -0.00 0.39 -0.56 -0.55 8.47 7.75 6fdrA1 GLN 52 HA -0.07 0.15 0.30 -0.75 4.36 3.99 6fdrA1 GLN 52 HB2 -0.00 0.12 0.06 -0.04 2.15 2.29 6fdrA1 GLN 52 HB3 -0.09 -0.01 0.18 -0.04 2.02 2.06 6fdrA1 GLN 52 HG2 -0.04 0.07 -0.02 -0.04 2.40 2.37 6fdrA1 GLN 52 HG3 -0.01 0.04 -0.41 -0.04 2.39 1.97 6fdrA1 GLN 52 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 6fdrA1 GLN 52 HE22 0.00 0.11 -0.09 -0.04 7.69 7.67 6fdrA1 ALA 53 H 0.03 -0.04 -0.40 -0.55 8.40 7.44 6fdrA1 ALA 53 HA 0.10 0.13 0.38 -0.75 4.34 4.20 6fdrA1 ALA 53 HB3 0.11 -0.00 -0.08 -0.04 1.41 1.39 6fdrA1 ILE 54 H -0.06 0.06 -0.27 -0.55 8.25 7.44 6fdrA1 ILE 54 HA 0.13 0.35 0.95 -0.75 4.18 4.85 6fdrA1 ILE 54 HB 0.06 0.06 -0.02 -0.04 1.89 1.94 6fdrA1 ILE 54 HG12 0.21 0.04 -0.24 -0.04 1.49 1.45 6fdrA1 ILE 54 HG13 0.12 -0.13 -0.17 -0.04 1.21 0.99 6fdrA1 ILE 54 HG23 0.26 -0.02 -0.32 -0.04 0.93 0.81 6fdrA1 ILE 54 HD13 0.21 0.00 -0.20 -0.04 0.88 0.86 6fdrA1 PHE 55 H 0.23 0.57 0.29 -0.55 8.34 8.88 6fdrA1 PHE 55 HA 0.03 0.11 0.68 -0.75 4.62 4.70 6fdrA1 PHE 55 HB2 -0.01 -0.03 -0.08 -0.04 3.15 2.99 6fdrA1 PHE 55 HB3 -0.06 0.11 -0.25 -0.04 3.06 2.83 6fdrA1 PHE 55 HD2 0.00 0.00 -0.14 -0.04 7.28 7.10 6fdrA1 PHE 55 HE2 0.00 -0.06 -0.02 -0.04 7.38 7.27 6fdrA1 PHE 55 HZ 0.01 -0.03 0.01 -0.04 7.32 7.28 6fdrA1 SER 56 H -0.13 0.16 0.08 -0.55 8.46 8.02 6fdrA1 SER 56 HA -1.55 0.08 0.57 -0.75 4.49 2.84 6fdrA1 SER 56 HB2 -0.43 0.06 0.11 -0.04 3.95 3.64 6fdrA1 SER 56 HB3 -0.18 -0.04 0.02 -0.04 3.93 3.69 6fdrA1 GLU 57 H -0.29 0.65 0.33 -0.55 8.60 8.74 6fdrA1 GLU 57 HA -0.05 0.04 0.39 -0.75 4.29 3.92 6fdrA1 GLU 57 HB2 -0.04 0.18 0.11 -0.04 2.09 2.29 6fdrA1 GLU 57 HB3 -0.06 -0.02 0.13 -0.04 1.99 1.99 6fdrA1 GLU 57 HG2 -0.03 -0.01 -0.31 -0.04 2.34 1.94 6fdrA1 GLU 57 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 6fdrA1 ASP 58 H -0.11 0.11 -0.22 -0.55 8.40 7.64 6fdrA1 ASP 58 HA -0.04 0.13 0.38 -0.75 4.63 4.35 6fdrA1 ASP 58 HB2 -0.02 0.03 0.12 -0.04 2.71 2.79 6fdrA1 ASP 58 HB3 -0.03 0.02 0.06 -0.04 2.70 2.72 6fdrA1 GLU 59 H -0.06 0.31 -0.87 -0.55 8.60 7.43 6fdrA1 GLU 59 HA -0.02 0.21 0.79 -0.75 4.29 4.51 6fdrA1 GLU 59 HB2 0.08 -0.06 0.00 -0.04 2.09 2.07 6fdrA1 GLU 59 HB3 0.13 -0.00 0.10 -0.04 1.99 2.17 6fdrA1 GLU 59 HG2 0.02 0.08 -0.10 -0.04 2.34 2.30 6fdrA1 GLU 59 HG3 -0.01 -0.12 -0.40 -0.04 2.34 1.77 6fdrA1 VAL 60 H -0.08 0.31 -0.18 -0.55 8.24 7.74 6fdrA1 VAL 60 HA -0.59 0.03 0.46 -0.75 4.13 3.29 6fdrA1 VAL 60 HB -0.07 0.09 0.12 -0.04 2.12 2.22 6fdrA1 VAL 60 HG13 -0.07 0.01 -0.26 -0.04 0.97 0.60 6fdrA1 VAL 60 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 6fdrA1 PRO 61 HA -0.15 0.10 0.41 -0.51 4.44 4.29 6fdrA1 PRO 61 HB2 -0.16 -0.14 0.03 -0.04 2.28 1.97 6fdrA1 PRO 61 HB3 -0.12 0.04 0.13 -0.04 2.02 2.02 6fdrA1 PRO 61 HG2 -0.41 0.01 0.09 -0.04 2.03 1.67 6fdrA1 PRO 61 HG3 -0.35 0.13 0.11 -0.04 2.03 1.87 6fdrA1 PRO 61 HD2 -0.93 0.00 0.19 -0.04 3.68 2.90 6fdrA1 PRO 61 HD3 -1.53 0.37 0.27 -0.04 3.65 2.72 6fdrA1 GLU 62 H -0.06 0.20 0.18 -0.55 8.60 8.37 6fdrA1 GLU 62 HA -0.04 0.16 0.47 -0.75 4.29 4.13 6fdrA1 GLU 62 HB2 -0.03 0.07 0.18 -0.04 2.09 2.26 6fdrA1 GLU 62 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 6fdrA1 GLU 62 HG2 -0.02 0.03 0.08 -0.04 2.34 2.39 6fdrA1 GLU 62 HG3 -0.02 0.03 0.03 -0.04 2.34 2.35 6fdrA1 ASP 63 H -0.03 0.10 -0.22 -0.55 8.40 7.71 6fdrA1 ASP 63 HA 0.01 0.15 0.47 -0.75 4.63 4.50 6fdrA1 ASP 63 HB2 0.02 0.03 0.16 -0.04 2.71 2.88 6fdrA1 ASP 63 HB3 0.00 0.03 0.09 -0.04 2.70 2.77 6fdrA1 MET 64 H -0.02 0.46 -0.78 -0.55 8.47 7.59 6fdrA1 MET 64 HA 0.21 0.17 0.82 -0.75 4.52 4.96 6fdrA1 MET 64 HB2 -0.07 0.11 0.05 -0.04 2.15 2.20 6fdrA1 MET 64 HB3 0.12 -0.09 0.22 -0.04 2.03 2.24 6fdrA1 MET 64 HG2 0.12 0.07 0.03 -0.04 2.63 2.81 6fdrA1 MET 64 HG3 0.00 -0.04 -0.32 -0.04 2.56 2.17 6fdrA1 MET 64 HE3 -0.10 0.05 0.04 -0.04 2.10 2.05 6fdrA1 GLN 65 H 0.02 0.42 -0.11 -0.55 8.47 8.26 6fdrA1 GLN 65 HA 0.02 0.10 0.32 -0.75 4.36 4.05 6fdrA1 GLN 65 HB2 -0.00 0.05 0.16 -0.04 2.15 2.31 6fdrA1 GLN 65 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.98 6fdrA1 GLN 65 HG2 -0.03 0.12 0.09 -0.04 2.40 2.54 6fdrA1 GLN 65 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.43 6fdrA1 GLN 65 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 6fdrA1 GLN 65 HE22 -0.06 0.28 -0.22 -0.04 7.69 7.65 6fdrA1 GLU 66 H 0.02 0.14 -0.36 -0.55 8.60 7.86 6fdrA1 GLU 66 HA -0.05 0.07 0.44 -0.75 4.29 3.99 6fdrA1 GLU 66 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 6fdrA1 GLU 66 HB3 -0.07 0.04 0.06 -0.04 1.99 1.97 6fdrA1 GLU 66 HG2 -0.34 0.01 -0.18 -0.04 2.34 1.79 6fdrA1 GLU 66 HG3 -0.24 0.03 -0.06 -0.04 2.34 2.03 6fdrA1 PHE 67 H 0.19 0.49 -0.45 -0.55 8.34 8.02 6fdrA1 PHE 67 HA 0.05 0.04 0.44 -0.75 4.62 4.39 6fdrA1 PHE 67 HB2 0.06 0.18 0.12 -0.04 3.15 3.46 6fdrA1 PHE 67 HB3 0.14 0.16 0.06 -0.04 3.06 3.38 6fdrA1 PHE 67 HD2 0.18 0.14 0.10 -0.04 7.28 7.66 6fdrA1 PHE 67 HE2 -0.18 0.03 -0.04 -0.04 7.38 7.15 6fdrA1 PHE 67 HZ -0.08 -0.05 -0.02 -0.04 7.32 7.13 6fdrA1 ILE 68 H 0.09 0.48 -0.27 -0.55 8.25 8.00 6fdrA1 ILE 68 HA 0.07 0.06 0.36 -0.75 4.18 3.92 6fdrA1 ILE 68 HB 0.01 0.07 0.21 -0.04 1.89 2.14 6fdrA1 ILE 68 HG12 0.03 -0.02 0.05 -0.04 1.49 1.50 6fdrA1 ILE 68 HG13 0.06 -0.05 0.09 -0.04 1.21 1.26 6fdrA1 ILE 68 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 6fdrA1 ILE 68 HD13 -0.01 0.03 0.08 -0.04 0.88 0.94 6fdrA1 GLN 69 H -0.02 0.23 -0.06 -0.55 8.47 8.08 6fdrA1 GLN 69 HA -0.04 0.07 0.28 -0.75 4.36 3.91 6fdrA1 GLN 69 HB2 -0.04 0.02 0.10 -0.04 2.15 2.18 6fdrA1 GLN 69 HB3 -0.06 0.06 0.13 -0.04 2.02 2.11 6fdrA1 GLN 69 HG2 -0.07 -0.03 -0.11 -0.04 2.40 2.14 6fdrA1 GLN 69 HG3 -0.06 0.01 0.04 -0.04 2.39 2.34 6fdrA1 GLN 69 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.87 6fdrA1 GLN 69 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.58 6fdrA1 LEU 70 H -0.06 0.33 -0.27 -0.55 8.37 7.83 6fdrA1 LEU 70 HA -0.11 0.01 0.35 -0.75 4.35 3.84 6fdrA1 LEU 70 HB2 -0.18 0.07 0.11 -0.04 1.64 1.59 6fdrA1 LEU 70 HB3 -0.09 0.07 0.14 -0.04 1.64 1.72 6fdrA1 LEU 70 HG 0.01 -0.00 -0.15 -0.04 1.64 1.46 6fdrA1 LEU 70 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.72 6fdrA1 LEU 70 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.33 6fdrA1 ASN 71 H 0.06 0.62 -0.18 -0.55 8.53 8.48 6fdrA1 ASN 71 HA 0.04 -0.03 0.60 -0.75 4.76 4.62 6fdrA1 ASN 71 HB2 0.05 0.21 0.29 -0.04 2.88 3.39 6fdrA1 ASN 71 HB3 0.02 0.17 0.14 -0.04 2.79 3.08 6fdrA1 ASN 71 HD21 0.39 0.42 0.25 -0.04 7.03 8.05 6fdrA1 ASN 71 HD22 0.30 0.21 0.21 -0.04 7.74 8.42 6fdrA1 ALA 72 H -0.05 0.37 -0.14 -0.55 8.40 8.03 6fdrA1 ALA 72 HA -0.20 0.03 0.52 -0.75 4.34 3.93 6fdrA1 ALA 72 HB3 -0.10 0.01 0.12 -0.04 1.41 1.40 6fdrA1 GLU 73 H -0.12 0.67 -0.07 -0.55 8.60 8.53 6fdrA1 GLU 73 HA -0.15 0.06 0.55 -0.75 4.29 3.99 6fdrA1 GLU 73 HB2 -0.15 0.04 0.15 -0.04 2.09 2.10 6fdrA1 GLU 73 HB3 -0.15 -0.03 -0.00 -0.04 1.99 1.76 6fdrA1 GLU 73 HG2 -0.10 0.03 0.04 -0.04 2.34 2.27 6fdrA1 GLU 73 HG3 -0.10 -0.06 -0.05 -0.04 2.34 2.10 6fdrA1 LEU 74 H -0.23 0.66 -0.05 -0.55 8.37 8.20 6fdrA1 LEU 74 HA -0.52 0.06 0.29 -0.75 4.35 3.42 6fdrA1 LEU 74 HB2 -0.46 0.06 0.05 -0.04 1.64 1.25 6fdrA1 LEU 74 HB3 -1.65 -0.04 -0.01 -0.04 1.64 -0.10 6fdrA1 LEU 74 HG -0.36 0.06 0.05 -0.04 1.64 1.36 6fdrA1 LEU 74 HD13 -0.46 -0.01 -0.11 -0.04 0.93 0.31 6fdrA1 LEU 74 HD23 -0.73 -0.01 -0.08 -0.04 0.89 0.03 6fdrA1 ALA 75 H -0.21 0.47 -0.40 -0.55 8.40 7.71 6fdrA1 ALA 75 HA -0.09 0.02 0.41 -0.75 4.34 3.93 6fdrA1 ALA 75 HB3 -0.26 0.01 -0.01 -0.04 1.41 1.11 6fdrA1 GLU 76 H -0.21 0.34 -0.58 -0.55 8.60 7.60 6fdrA1 GLU 76 HA -0.09 0.06 0.45 -0.75 4.29 3.96 6fdrA1 GLU 76 HB2 -0.12 0.19 0.12 -0.04 2.09 2.23 6fdrA1 GLU 76 HB3 -0.07 -0.07 0.09 -0.04 1.99 1.90 6fdrA1 GLU 76 HG2 -0.19 0.24 0.10 -0.04 2.34 2.45 6fdrA1 GLU 76 HG3 -0.10 -0.07 0.06 -0.04 2.34 2.19 6fdrA1 VAL 77 H -0.13 0.24 -0.33 -0.55 8.24 7.46 6fdrA1 VAL 77 HA 0.02 0.18 0.89 -0.75 4.13 4.47 6fdrA1 VAL 77 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 6fdrA1 VAL 77 HG13 -0.07 0.00 -0.18 -0.04 0.97 0.68 6fdrA1 VAL 77 HG23 -0.30 -0.00 -0.05 -0.04 0.95 0.56 6fdrA1 TRP 78 H 0.12 0.30 0.06 -0.55 7.97 7.91 6fdrA1 TRP 78 HA 0.07 0.15 0.79 -0.75 4.62 4.87 6fdrA1 TRP 78 HB2 0.11 0.05 -0.05 -0.04 3.23 3.30 6fdrA1 TRP 78 HB3 0.14 0.06 -0.13 -0.04 3.23 3.26 6fdrA1 TRP 78 HD1 0.05 0.11 -0.11 -0.04 7.22 7.23 6fdrA1 TRP 78 HE1 0.05 -0.18 0.03 -0.04 10.20 10.06 6fdrA1 TRP 78 HE3 0.11 0.02 -0.45 -0.04 7.59 7.22 6fdrA1 TRP 78 HZ2 0.10 0.09 0.09 -0.04 7.44 7.67 6fdrA1 TRP 78 HZ3 0.16 -0.09 -0.34 -0.04 7.13 6.82 6fdrA1 TRP 78 HH2 0.37 -0.06 -0.12 -0.04 7.19 7.33 6fdrA1 PRO 79 HA 0.22 0.08 0.56 -0.51 4.44 4.79 6fdrA1 PRO 79 HB2 0.06 0.11 -0.00 -0.04 2.28 2.41 6fdrA1 PRO 79 HB3 0.09 -0.00 0.11 -0.04 2.02 2.18 6fdrA1 PRO 79 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 6fdrA1 PRO 79 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 6fdrA1 PRO 79 HD2 0.01 0.45 0.36 -0.04 3.68 4.47 6fdrA1 PRO 79 HD3 0.16 0.13 0.25 -0.04 3.65 4.15 6fdrA1 ASN 80 H 0.20 0.08 0.18 -0.55 8.53 8.45 6fdrA1 ASN 80 HA -0.41 0.15 0.53 -0.75 4.76 4.28 6fdrA1 ASN 80 HB2 0.09 0.01 0.15 -0.04 2.88 3.09 6fdrA1 ASN 80 HB3 -0.01 -0.08 0.09 -0.04 2.79 2.75 6fdrA1 ASN 80 HD21 -0.34 0.10 -0.07 -0.04 7.03 6.68 6fdrA1 ASN 80 HD22 -0.93 0.33 0.13 -0.04 7.74 7.24 6fdrA1 ILE 81 H -0.18 0.68 0.28 -0.55 8.25 8.48 6fdrA1 ILE 81 HA -0.05 0.14 0.75 -0.75 4.18 4.28 6fdrA1 ILE 81 HB -0.04 0.09 -0.02 -0.04 1.89 1.88 6fdrA1 ILE 81 HG12 -0.07 -0.09 -0.35 -0.04 1.49 0.93 6fdrA1 ILE 81 HG13 -0.05 -0.03 0.04 -0.04 1.21 1.13 6fdrA1 ILE 81 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.61 6fdrA1 ILE 81 HD13 -0.07 0.02 -0.08 -0.04 0.88 0.71 6fdrA1 THR 82 H -0.04 0.16 0.07 -0.55 8.28 7.92 6fdrA1 THR 82 HA -0.04 0.20 0.95 -0.75 4.39 4.74 6fdrA1 THR 82 HB -0.02 0.04 0.11 -0.04 4.32 4.40 6fdrA1 THR 82 HG23 -0.05 0.00 -0.27 -0.04 1.22 0.87 6fdrA1 GLU 83 H -0.05 0.09 0.02 -0.55 8.60 8.11 6fdrA1 GLU 83 HA -0.04 0.16 0.79 -0.75 4.29 4.44 6fdrA1 GLU 83 HB2 -0.03 -0.11 0.01 -0.04 2.09 1.92 6fdrA1 GLU 83 HB3 -0.03 0.17 -0.11 -0.04 1.99 1.98 6fdrA1 GLU 83 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 6fdrA1 GLU 83 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.10 6fdrA1 LYS 84 H -0.05 0.11 0.07 -0.55 8.42 8.00 6fdrA1 LYS 84 HA -0.06 0.06 0.50 -0.75 4.32 4.06 6fdrA1 LYS 84 HB2 -0.05 0.03 0.09 -0.04 1.87 1.89 6fdrA1 LYS 84 HB3 -0.04 -0.06 0.11 -0.04 1.79 1.77 6fdrA1 LYS 84 HG2 -0.02 -0.07 -0.12 -0.04 1.46 1.21 6fdrA1 LYS 84 HG3 -0.02 0.10 -0.45 -0.04 1.46 1.05 6fdrA1 LYS 84 HD2 -0.02 0.01 -0.15 -0.04 1.69 1.49 6fdrA1 LYS 84 HD3 -0.02 -0.12 -0.08 -0.04 1.68 1.42 6fdrA1 LYS 84 HE2 0.00 -0.13 -0.06 -0.04 2.99 2.77 6fdrA1 LYS 84 HE3 0.00 0.12 -0.15 -0.04 2.99 2.92 6fdrA1 LYS 85 H -0.04 0.17 0.19 -0.55 8.42 8.19 6fdrA1 LYS 85 HA -0.02 0.11 0.56 -0.75 4.32 4.22 6fdrA1 LYS 85 HB2 -0.03 -0.07 0.15 -0.04 1.87 1.88 6fdrA1 LYS 85 HB3 -0.04 0.04 -0.08 -0.04 1.79 1.67 6fdrA1 LYS 85 HG2 -0.04 -0.09 -0.09 -0.04 1.46 1.19 6fdrA1 LYS 85 HG3 -0.04 0.25 -0.13 -0.04 1.46 1.50 6fdrA1 LYS 85 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.51 6fdrA1 LYS 85 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 6fdrA1 LYS 85 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 6fdrA1 LYS 85 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 6fdrA1 ASP 86 H -0.02 0.05 0.11 -0.55 8.40 8.00 6fdrA1 ASP 86 HA 0.01 0.05 0.54 -0.75 4.63 4.47 6fdrA1 ASP 86 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 6fdrA1 ASP 86 HB3 0.00 0.14 0.04 -0.04 2.70 2.84 6fdrA1 PRO 87 HA -0.05 0.27 0.48 -0.51 4.44 4.63 6fdrA1 PRO 87 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 6fdrA1 PRO 87 HB3 -0.10 -0.09 0.07 -0.04 2.02 1.87 6fdrA1 PRO 87 HG2 0.18 -0.03 0.10 -0.04 2.03 2.24 6fdrA1 PRO 87 HG3 0.26 0.01 0.17 -0.04 2.03 2.43 6fdrA1 PRO 87 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 6fdrA1 PRO 87 HD3 0.05 0.18 0.29 -0.04 3.65 4.13 6fdrA1 LEU 88 H -0.14 0.44 0.14 -0.55 8.37 8.26 6fdrA1 LEU 88 HA -0.05 0.13 0.41 -0.75 4.35 4.08 6fdrA1 LEU 88 HB2 -0.11 0.06 -0.08 -0.04 1.64 1.48 6fdrA1 LEU 88 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 6fdrA1 LEU 88 HG -0.09 0.08 -0.04 -0.04 1.64 1.54 6fdrA1 LEU 88 HD13 -0.11 -0.06 -0.23 -0.04 0.93 0.50 6fdrA1 LEU 88 HD23 -0.07 0.03 0.04 -0.04 0.89 0.85 6fdrA1 PRO 89 HA 0.01 0.10 0.33 -0.51 4.44 4.37 6fdrA1 PRO 89 HB2 0.02 -0.03 0.07 -0.04 2.28 2.31 6fdrA1 PRO 89 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 6fdrA1 PRO 89 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 6fdrA1 PRO 89 HG3 -0.01 0.06 0.11 -0.04 2.03 2.16 6fdrA1 PRO 89 HD2 -0.03 0.08 0.19 -0.04 3.68 3.87 6fdrA1 PRO 89 HD3 -0.03 0.20 0.22 -0.04 3.65 4.01 6fdrA1 ASP 90 H 0.07 0.16 -0.18 -0.55 8.40 7.90 6fdrA1 ASP 90 HA 0.08 0.28 1.10 -0.75 4.63 5.33 6fdrA1 ASP 90 HB2 0.29 0.05 0.11 -0.04 2.71 3.12 6fdrA1 ASP 90 HB3 0.14 -0.05 0.19 -0.04 2.70 2.94 6fdrA1 ALA 91 H 0.04 0.51 -0.46 -0.55 8.40 7.95 6fdrA1 ALA 91 HA 0.07 0.28 0.24 -0.75 4.34 4.18 6fdrA1 ALA 91 HB3 -0.22 0.01 0.12 -0.04 1.41 1.28 6fdrA1 GLU 92 H 0.09 0.14 -0.23 -0.55 8.60 8.05 6fdrA1 GLU 92 HA 0.13 0.07 0.35 -0.75 4.29 4.08 6fdrA1 GLU 92 HB2 0.08 -0.00 0.09 -0.04 2.09 2.22 6fdrA1 GLU 92 HB3 0.04 -0.00 0.02 -0.04 1.99 2.01 6fdrA1 GLU 92 HG2 0.04 0.05 -0.04 -0.04 2.34 2.34 6fdrA1 GLU 92 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 6fdrA1 ASP 93 H 0.05 0.18 -0.31 -0.55 8.40 7.77 6fdrA1 ASP 93 HA -0.11 0.03 0.40 -0.75 4.63 4.19 6fdrA1 ASP 93 HB2 -0.13 0.21 0.13 -0.04 2.71 2.88 6fdrA1 ASP 93 HB3 -0.42 -0.03 0.03 -0.04 2.70 2.23 6fdrA1 TRP 94 H 0.21 0.31 -0.31 -0.55 7.97 7.64 6fdrA1 TRP 94 HA 0.00 0.09 0.65 -0.75 4.62 4.61 6fdrA1 TRP 94 HB2 -0.03 0.15 -0.05 -0.04 3.23 3.25 6fdrA1 TRP 94 HB3 -0.01 -0.01 0.01 -0.04 3.23 3.18 6fdrA1 TRP 94 HD1 -0.05 0.16 -0.07 -0.04 7.22 7.22 6fdrA1 TRP 94 HE1 -0.07 -0.06 -0.03 -0.04 10.20 10.00 6fdrA1 TRP 94 HE3 -0.00 -0.01 -0.00 -0.04 7.59 7.54 6fdrA1 TRP 94 HZ2 -0.14 -0.03 -0.03 -0.04 7.44 7.20 6fdrA1 TRP 94 HZ3 0.03 -0.02 -0.06 -0.04 7.13 7.03 6fdrA1 TRP 94 HH2 -0.24 -0.02 -0.04 -0.04 7.19 6.84 6fdrA1 ASP 95 H 0.16 0.39 -0.10 -0.55 8.40 8.30 6fdrA1 ASP 95 HA 0.17 -0.02 0.56 -0.75 4.63 4.59 6fdrA1 ASP 95 HB2 0.22 0.07 0.11 -0.04 2.71 3.07 6fdrA1 ASP 95 HB3 0.14 0.08 0.18 -0.04 2.70 3.05 6fdrA1 GLY 96 H 0.13 0.17 0.28 -0.55 8.43 8.46 6fdrA1 GLY 96 HA2 0.08 -0.06 0.31 -0.51 4.01 3.84 6fdrA1 GLY 96 HA3 0.06 0.18 0.74 -0.51 4.01 4.49 6fdrA1 VAL 97 H 0.14 0.46 -0.25 -0.55 8.24 8.04 6fdrA1 VAL 97 HA 0.07 0.04 0.64 -0.75 4.13 4.13 6fdrA1 VAL 97 HB 0.32 0.11 0.15 -0.04 2.12 2.66 6fdrA1 VAL 97 HG13 0.21 0.00 -0.08 -0.04 0.97 1.06 6fdrA1 VAL 97 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.79 6fdrA1 LYS 98 H 0.09 0.14 0.18 -0.55 8.42 8.27 6fdrA1 LYS 98 HA 0.10 0.11 0.70 -0.75 4.32 4.47 6fdrA1 LYS 98 HB2 0.06 0.03 0.09 -0.04 1.87 2.01 6fdrA1 LYS 98 HB3 0.06 -0.10 0.13 -0.04 1.79 1.84 6fdrA1 LYS 98 HG2 0.06 0.17 -0.01 -0.04 1.46 1.64 6fdrA1 LYS 98 HG3 0.05 -0.00 0.04 -0.04 1.46 1.50 6fdrA1 LYS 98 HD2 0.06 -0.12 0.01 -0.04 1.69 1.60 6fdrA1 LYS 98 HD3 0.06 0.10 -0.08 -0.04 1.68 1.72 6fdrA1 LYS 98 HE2 0.04 0.05 0.01 -0.04 2.99 3.06 6fdrA1 LYS 98 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 6fdrA1 GLY 99 H 0.09 0.12 0.17 -0.55 8.43 8.26 6fdrA1 GLY 99 HA2 0.08 -0.02 0.38 -0.51 4.01 3.94 6fdrA1 GLY 99 HA3 0.06 0.14 0.37 -0.51 4.01 4.08 6fdrA1 LYS 100 H 0.13 0.14 -0.27 -0.55 8.42 7.86 6fdrA1 LYS 100 HA 0.24 0.16 0.30 -0.75 4.32 4.26 6fdrA1 LYS 100 HB2 0.12 0.03 0.02 -0.04 1.87 2.00 6fdrA1 LYS 100 HB3 0.10 0.00 0.01 -0.04 1.79 1.86 6fdrA1 LYS 100 HG2 0.43 -0.03 -0.14 -0.04 1.46 1.69 6fdrA1 LYS 100 HG3 0.25 0.09 -0.27 -0.04 1.46 1.48 6fdrA1 LYS 100 HD2 0.12 0.03 -0.03 -0.04 1.69 1.77 6fdrA1 LYS 100 HD3 0.51 0.05 0.05 -0.04 1.68 2.25 6fdrA1 LYS 100 HE2 0.17 0.02 0.06 -0.04 2.99 3.20 6fdrA1 LYS 100 HE3 0.12 -0.01 0.04 -0.04 2.99 3.10 6fdrA1 LEU 101 H 0.09 0.01 -0.52 -0.55 8.37 7.41 6fdrA1 LEU 101 HA -0.00 0.06 0.27 -0.75 4.35 3.92 6fdrA1 LEU 101 HB2 0.16 -0.06 0.07 -0.04 1.64 1.77 6fdrA1 LEU 101 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 6fdrA1 LEU 101 HG -0.12 0.06 -0.13 -0.04 1.64 1.41 6fdrA1 LEU 101 HD13 -0.33 -0.00 0.01 -0.04 0.93 0.57 6fdrA1 LEU 101 HD23 -0.24 -0.00 -0.04 -0.04 0.89 0.57 6fdrA1 GLN 102 H -0.08 0.30 -0.40 -0.55 8.47 7.75 6fdrA1 GLN 102 HA -0.11 0.04 0.29 -0.75 4.36 3.83 6fdrA1 GLN 102 HB2 -0.17 -0.01 0.09 -0.04 2.15 2.02 6fdrA1 GLN 102 HB3 -0.12 -0.03 0.10 -0.04 2.02 1.93 6fdrA1 GLN 102 HG2 -0.37 0.09 0.01 -0.04 2.40 2.10 6fdrA1 GLN 102 HG3 -1.00 0.02 -0.33 -0.04 2.39 1.04 6fdrA1 GLN 102 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 6fdrA1 GLN 102 HE22 -0.01 0.13 -0.06 -0.04 7.69 7.71 6fdrA1 HIS 103 H -0.09 0.52 -0.62 -0.55 8.41 7.69 6fdrA1 HIS 103 HA -0.07 0.12 0.64 -0.75 4.63 4.56 6fdrA1 HIS 103 HB2 -0.17 0.18 -0.00 -0.04 3.26 3.23 6fdrA1 HIS 103 HB3 -0.26 -0.07 0.02 -0.04 3.20 2.85 6fdrA1 HIS 103 HD2 -0.05 0.03 -0.05 -0.04 6.97 6.85 6fdrA1 HIS 103 HE1 0.36 0.00 -0.08 -0.04 7.75 7.99 6fdrA1 LEU 104 H -0.03 0.37 -0.17 -0.55 8.37 8.00 6fdrA1 LEU 104 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 6fdrA1 LEU 104 HB2 -0.13 -0.06 0.08 -0.04 1.64 1.49 6fdrA1 LEU 104 HB3 -0.06 0.10 0.09 -0.04 1.64 1.73 6fdrA1 LEU 104 HG 0.10 0.02 -0.41 -0.04 1.64 1.31 6fdrA1 LEU 104 HD13 0.05 -0.04 -0.09 -0.04 0.93 0.81 6fdrA1 LEU 104 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.62 6fdrA1 GLU 105 H 0.09 0.05 0.15 -0.55 8.60 8.34 6fdrA1 GLU 105 HA 0.07 0.17 0.85 -0.75 4.29 4.63 6fdrA1 GLU 105 HB2 0.03 -0.15 0.12 -0.04 2.09 2.04 6fdrA1 GLU 105 HB3 0.04 0.08 -0.00 -0.04 1.99 2.07 6fdrA1 GLU 105 HG2 0.01 0.05 -0.08 -0.04 2.34 2.27 6fdrA1 GLU 105 HG3 -0.01 0.17 -0.06 -0.04 2.34 2.40 6fdrA1 ARG 106 H 0.13 0.19 0.03 -0.55 8.46 8.25 6fdrA1 ARG 106 HA 0.50 0.13 0.33 -0.75 4.34 4.55 6fdrA1 ARG 106 HB2 0.11 0.02 0.01 -0.04 1.90 2.00 6fdrA1 ARG 106 HB3 0.11 0.01 0.08 -0.04 1.80 1.96 6fdrA1 ARG 106 HG2 0.08 -0.00 0.01 -0.04 1.67 1.72 6fdrA1 ARG 106 HG3 0.20 0.02 0.03 -0.04 1.67 1.88 6fdrA1 ARG 106 HD2 0.26 0.01 0.01 -0.04 3.22 3.46 6fdrA1 ARG 106 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13