============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 -9.041 -14.625 -6.521 -99.200 -91.000 PHE 9 1.000 -1.545 2.718 -3.037 -99.200 -91.000 TYR 12 0.840 8.682 4.081 -3.337 -99.200 -91.000 PHE 20 1.000 -0.652 3.746 2.242 -99.200 -91.000 HIS 37 0.900 6.084 -3.588 -5.048 -99.200 -91.000 TRP 42 1.040 7.233 -4.377 2.258 -99.200 -91.000 TRP6 42 1.020 6.450 -2.188 2.650 -99.200 -91.000 TRP 50 1.040 -10.113 -4.245 5.950 -99.200 -91.000 TRP6 50 1.020 -9.716 -5.358 7.993 -99.200 -91.000 TYR 53 0.840 -10.445 4.195 -0.298 -99.200 -91.000 TYR 65 0.840 13.001 3.886 3.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA16 GLY 1 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 1zflA16 GLY 1 HA3 0.01 -0.04 0.20 -0.51 4.01 3.67 1zflA16 SER 2 H 0.04 0.19 0.01 -0.55 8.46 8.15 1zflA16 SER 2 HA 0.11 0.12 0.76 -0.75 4.49 4.73 1zflA16 SER 2 HB2 0.10 0.01 -0.00 -0.04 3.95 4.02 1zflA16 SER 2 HB3 0.08 0.07 0.00 -0.04 3.93 4.04 1zflA16 HIS 3 H 0.03 0.20 0.06 -0.55 8.41 8.15 1zflA16 HIS 3 HA -0.02 0.05 0.23 -0.75 4.63 4.14 1zflA16 HIS 3 HB2 -0.02 0.20 -0.11 -0.04 3.26 3.30 1zflA16 HIS 3 HB3 -0.03 0.02 0.14 -0.04 3.20 3.29 1zflA16 HIS 3 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.90 1zflA16 HIS 3 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1zflA16 THR 4 H 0.04 -0.03 -0.49 -0.55 8.28 7.25 1zflA16 THR 4 HA 0.02 0.08 0.40 -0.75 4.39 4.14 1zflA16 THR 4 HB 0.01 0.07 0.01 -0.04 4.32 4.36 1zflA16 THR 4 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 1zflA16 PRO 5 HA -0.00 0.37 0.58 -0.51 4.44 4.88 1zflA16 PRO 5 HB2 -0.01 -0.01 0.16 -0.04 2.28 2.38 1zflA16 PRO 5 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1zflA16 PRO 5 HG2 -0.04 -0.01 0.00 -0.04 2.03 1.95 1zflA16 PRO 5 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1zflA16 PRO 5 HD2 -0.01 -0.19 0.05 -0.04 3.68 3.49 1zflA16 PRO 5 HD3 -0.01 0.19 0.11 -0.04 3.65 3.90 1zflA16 ASP 6 H 0.00 0.06 0.71 -0.55 8.40 8.63 1zflA16 ASP 6 HA 0.01 -0.11 0.33 -0.75 4.63 4.10 1zflA16 ASP 6 HB2 0.00 0.18 -0.25 -0.04 2.71 2.60 1zflA16 ASP 6 HB3 -0.02 -0.09 0.11 -0.04 2.70 2.66 1zflA16 GLU 7 H 0.00 -0.25 0.43 -0.55 8.60 8.24 1zflA16 GLU 7 HA -0.01 0.06 0.45 -0.75 4.29 4.03 1zflA16 GLU 7 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1zflA16 GLU 7 HB3 -0.00 -0.01 0.17 -0.04 1.99 2.11 1zflA16 GLU 7 HG2 -0.01 0.16 -0.29 -0.04 2.34 2.15 1zflA16 GLU 7 HG3 -0.04 -0.07 -0.23 -0.04 2.34 1.96 1zflA16 SER 8 H 0.01 0.17 0.30 -0.55 8.46 8.38 1zflA16 SER 8 HA 0.18 0.14 1.01 -0.75 4.49 5.07 1zflA16 SER 8 HB2 -0.20 0.16 -0.04 -0.04 3.95 3.82 1zflA16 SER 8 HB3 -0.14 -0.12 0.03 -0.04 3.93 3.65 1zflA16 PHE 9 H 0.26 0.80 0.29 -0.55 8.34 9.14 1zflA16 PHE 9 HA 0.06 0.20 0.88 -0.75 4.62 5.01 1zflA16 PHE 9 HB2 0.03 0.07 -0.49 -0.04 3.15 2.71 1zflA16 PHE 9 HB3 0.02 -0.07 -0.39 -0.04 3.06 2.58 1zflA16 PHE 9 HD2 -0.02 0.17 -0.32 -0.04 7.28 7.06 1zflA16 PHE 9 HE2 -0.07 -0.02 -0.40 -0.04 7.38 6.85 1zflA16 PHE 9 HZ -0.05 0.09 -0.08 -0.04 7.32 7.23 1zflA16 LEU 10 H 0.17 0.43 0.14 -0.55 8.37 8.56 1zflA16 LEU 10 HA -0.06 0.10 0.67 -0.75 4.35 4.31 1zflA16 LEU 10 HB2 0.11 0.08 0.11 -0.04 1.64 1.91 1zflA16 LEU 10 HB3 -0.64 -0.03 0.14 -0.04 1.64 1.07 1zflA16 LEU 10 HG 0.38 -0.02 -0.10 -0.04 1.64 1.86 1zflA16 LEU 10 HD13 0.16 0.01 -0.04 -0.04 0.93 1.01 1zflA16 LEU 10 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.55 1zflA16 CYS 11 H -0.09 0.67 0.41 -0.55 8.50 8.94 1zflA16 CYS 11 HA -0.07 -0.04 0.46 -0.75 4.58 4.18 1zflA16 CYS 11 HB2 -0.20 0.15 0.18 -0.04 2.97 3.05 1zflA16 CYS 11 HB3 0.04 -0.05 0.18 -0.04 2.97 3.10 1zflA16 TYR 12 H 0.27 0.24 -0.10 -0.55 8.29 8.15 1zflA16 TYR 12 HA 0.06 0.09 0.64 -0.75 4.56 4.60 1zflA16 TYR 12 HB2 0.07 -0.03 0.07 -0.04 3.06 3.13 1zflA16 TYR 12 HB3 0.13 0.02 0.06 -0.04 2.98 3.15 1zflA16 TYR 12 HD2 0.09 0.02 0.04 -0.04 7.15 7.27 1zflA16 TYR 12 HE2 0.07 -0.06 0.09 -0.04 6.85 6.92 1zflA16 GLN 13 H 0.22 0.43 0.43 -0.55 8.47 9.01 1zflA16 GLN 13 HA 0.11 0.22 0.96 -0.75 4.36 4.90 1zflA16 GLN 13 HB2 0.09 0.28 0.12 -0.04 2.15 2.60 1zflA16 GLN 13 HB3 0.10 -0.23 -0.01 -0.04 2.02 1.84 1zflA16 GLN 13 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 1zflA16 GLN 13 HG3 0.07 0.08 -0.08 -0.04 2.39 2.42 1zflA16 GLN 13 HE21 0.06 -0.03 -0.32 -0.04 6.97 6.64 1zflA16 GLN 13 HE22 0.11 -0.03 -0.15 -0.04 7.69 7.57 1zflA16 PRO 14 HA 0.05 0.09 0.35 -0.51 4.44 4.42 1zflA16 PRO 14 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1zflA16 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1zflA16 PRO 14 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1zflA16 PRO 14 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1zflA16 PRO 14 HD2 0.06 0.11 0.16 -0.04 3.68 3.96 1zflA16 PRO 14 HD3 0.07 0.19 0.21 -0.04 3.65 4.09 1zflA16 ASP 15 H 0.13 -0.08 -0.95 -0.55 8.40 6.95 1zflA16 ASP 15 HA 0.09 0.08 0.46 -0.75 4.63 4.51 1zflA16 ASP 15 HB2 0.05 -0.06 0.19 -0.04 2.71 2.85 1zflA16 ASP 15 HB3 0.04 0.17 -0.09 -0.04 2.70 2.78 1zflA16 GLN 16 H 0.31 0.40 0.13 -0.55 8.47 8.76 1zflA16 GLN 16 HA 0.06 0.02 0.55 -0.75 4.36 4.24 1zflA16 GLN 16 HB2 0.06 0.16 -0.29 -0.04 2.15 2.04 1zflA16 GLN 16 HB3 0.05 -0.03 -0.13 -0.04 2.02 1.86 1zflA16 GLN 16 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.29 1zflA16 GLN 16 HG3 -0.05 0.13 0.24 -0.04 2.39 2.66 1zflA16 GLN 16 HE21 0.04 0.05 0.24 -0.04 6.97 7.26 1zflA16 GLN 16 HE22 0.02 -0.03 0.03 -0.04 7.69 7.68 1zflA16 VAL 17 H -0.28 0.50 0.29 -0.55 8.24 8.20 1zflA16 VAL 17 HA -0.19 0.25 1.03 -0.75 4.13 4.46 1zflA16 VAL 17 HB -0.67 0.00 -0.11 -0.04 2.12 1.30 1zflA16 VAL 17 HG13 -0.44 0.01 -0.04 -0.04 0.97 0.45 1zflA16 VAL 17 HG23 -1.61 0.05 -0.12 -0.04 0.95 -0.77 1zflA16 CYS 18 H 0.08 0.50 0.16 -0.55 8.50 8.69 1zflA16 CYS 18 HA 0.39 0.25 0.96 -0.75 4.58 5.43 1zflA16 CYS 18 HB2 0.36 -0.02 -0.02 -0.04 2.97 3.24 1zflA16 CYS 18 HB3 0.07 0.06 -0.29 -0.04 2.97 2.77 1zflA16 CYS 19 H 0.07 0.74 0.26 -0.55 8.50 9.02 1zflA16 CYS 19 HA -0.20 0.15 0.97 -0.75 4.58 4.75 1zflA16 CYS 19 HB2 -2.21 -0.05 -0.05 -0.04 2.97 0.62 1zflA16 CYS 19 HB3 -1.07 -0.03 0.10 -0.04 2.97 1.93 1zflA16 PHE 20 H -0.17 0.67 0.37 -0.55 8.34 8.65 1zflA16 PHE 20 HA -0.23 0.31 1.04 -0.75 4.62 4.99 1zflA16 PHE 20 HB2 -1.95 0.01 0.08 -0.04 3.15 1.25 1zflA16 PHE 20 HB3 -0.37 0.05 -0.08 -0.04 3.06 2.62 1zflA16 PHE 20 HD2 -0.26 0.03 -0.20 -0.04 7.28 6.80 1zflA16 PHE 20 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.12 1zflA16 PHE 20 HZ -0.08 -0.00 -0.08 -0.04 7.32 7.12 1zflA16 ILE 21 H 0.07 0.55 0.12 -0.55 8.25 8.44 1zflA16 ILE 21 HA 0.13 0.34 1.09 -0.75 4.18 4.98 1zflA16 ILE 21 HB 0.05 -0.22 0.12 -0.04 1.89 1.79 1zflA16 ILE 21 HG12 -0.06 -0.03 -0.00 -0.04 1.49 1.36 1zflA16 ILE 21 HG13 -0.07 0.10 -0.06 -0.04 1.21 1.14 1zflA16 ILE 21 HG23 0.02 0.08 -0.03 -0.04 0.93 0.95 1zflA16 ILE 21 HD13 -0.12 -0.01 -0.26 -0.04 0.88 0.45 1zflA16 CYS 22 H 0.11 1.06 -0.08 -0.55 8.50 9.03 1zflA16 CYS 22 HA 0.11 -0.15 0.59 -0.75 4.58 4.37 1zflA16 CYS 22 HB2 -0.12 -0.17 -0.06 -0.04 2.97 2.58 1zflA16 CYS 22 HB3 -0.12 0.33 -0.68 -0.04 2.97 2.45 1zflA16 ARG 23 H 0.05 0.06 -0.04 -0.55 8.46 7.98 1zflA16 ARG 23 HA 0.01 0.05 0.71 -0.75 4.34 4.36 1zflA16 ARG 23 HB2 0.01 0.03 -0.02 -0.04 1.90 1.88 1zflA16 ARG 23 HB3 0.04 0.00 -0.24 -0.04 1.80 1.56 1zflA16 ARG 23 HG2 0.04 -0.06 -0.36 -0.04 1.67 1.26 1zflA16 ARG 23 HG3 0.03 0.10 -0.07 -0.04 1.67 1.69 1zflA16 ARG 23 HD2 0.00 -0.04 -0.24 -0.04 3.22 2.91 1zflA16 ARG 23 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 1zflA16 GLY 24 H -0.00 -0.06 0.21 -0.55 8.43 8.03 1zflA16 GLY 24 HA2 -0.04 0.01 0.18 -0.51 4.01 3.65 1zflA16 GLY 24 HA3 -0.02 0.22 0.86 -0.51 4.01 4.57 1zflA16 ALA 25 H -0.00 0.01 0.13 -0.55 8.40 7.99 1zflA16 ALA 25 HA -0.00 0.25 0.97 -0.75 4.34 4.81 1zflA16 ALA 25 HB3 0.02 -0.12 0.12 -0.04 1.41 1.39 1zflA16 ALA 26 H 0.11 -0.14 -0.29 -0.55 8.40 7.54 1zflA16 ALA 26 HA 0.02 0.28 0.93 -0.75 4.34 4.82 1zflA16 ALA 26 HB3 0.15 -0.01 0.05 -0.04 1.41 1.56 1zflA16 PRO 27 HA -0.45 0.39 0.38 -0.51 4.44 4.25 1zflA16 PRO 27 HB2 -0.19 -0.00 0.04 -0.04 2.28 2.09 1zflA16 PRO 27 HB3 -0.71 0.04 0.00 -0.04 2.02 1.31 1zflA16 PRO 27 HG2 -0.13 0.06 -0.04 -0.04 2.03 1.88 1zflA16 PRO 27 HG3 -0.22 -0.02 -0.12 -0.04 2.03 1.62 1zflA16 PRO 27 HD2 -0.05 0.09 0.05 -0.04 3.68 3.73 1zflA16 PRO 27 HD3 -0.06 0.38 -0.17 -0.04 3.65 3.76 1zflA16 LEU 28 H 0.04 0.16 -0.05 -0.55 8.37 7.97 1zflA16 LEU 28 HA 0.03 0.14 0.63 -0.75 4.35 4.40 1zflA16 LEU 28 HB2 0.17 0.07 -0.22 -0.04 1.64 1.62 1zflA16 LEU 28 HB3 -0.11 -0.03 0.13 -0.04 1.64 1.59 1zflA16 LEU 28 HG -0.05 -0.23 0.04 -0.04 1.64 1.36 1zflA16 LEU 28 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 1zflA16 LEU 28 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.64 1zflA16 PRO 29 HA 0.06 0.28 0.48 -0.51 4.44 4.74 1zflA16 PRO 29 HB2 0.03 0.03 0.18 -0.04 2.28 2.47 1zflA16 PRO 29 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 1zflA16 PRO 29 HG2 0.01 0.04 -0.09 -0.04 2.03 1.95 1zflA16 PRO 29 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1zflA16 PRO 29 HD2 0.01 0.12 -0.14 -0.04 3.68 3.63 1zflA16 PRO 29 HD3 -0.01 -0.01 -0.19 -0.04 3.65 3.39 1zflA16 SER 30 H 0.01 0.01 -0.69 -0.55 8.46 7.24 1zflA16 SER 30 HA 0.01 0.25 0.92 -0.75 4.49 4.92 1zflA16 SER 30 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1zflA16 SER 30 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1zflA16 GLU 31 H -0.01 0.07 0.00 -0.55 8.60 8.12 1zflA16 GLU 31 HA 0.01 0.17 0.66 -0.75 4.29 4.38 1zflA16 GLU 31 HB2 0.01 0.01 0.19 -0.04 2.09 2.27 1zflA16 GLU 31 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 1zflA16 GLU 31 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.22 1zflA16 GLU 31 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1zflA16 GLY 32 H -0.00 0.26 -0.71 -0.55 8.43 7.43 1zflA16 GLY 32 HA2 0.02 0.08 0.27 -0.51 4.01 3.87 1zflA16 GLY 32 HA3 -0.06 0.04 0.43 -0.51 4.01 3.92 1zflA16 GLU 33 H 0.08 0.37 0.13 -0.55 8.60 8.63 1zflA16 GLU 33 HA 0.11 0.20 0.68 -0.75 4.29 4.53 1zflA16 GLU 33 HB2 0.34 0.01 0.36 -0.04 2.09 2.77 1zflA16 GLU 33 HB3 0.34 -0.01 0.24 -0.04 1.99 2.52 1zflA16 GLU 33 HG2 0.14 -0.08 -0.13 -0.04 2.34 2.23 1zflA16 GLU 33 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.34 1zflA16 CYS 34 H -0.02 0.02 -0.24 -0.55 8.50 7.70 1zflA16 CYS 34 HA -0.02 0.18 -1.52 -0.75 4.58 2.47 1zflA16 CYS 34 HB2 -0.34 -0.01 -0.28 -0.04 2.97 2.30 1zflA16 CYS 34 HB3 -0.52 0.01 -0.13 -0.04 2.97 2.29 1zflA16 ASN 35 H 0.28 0.30 0.23 -0.55 8.53 8.80 1zflA16 ASN 35 HA 0.19 0.16 0.80 -0.75 4.76 5.16 1zflA16 ASN 35 HB2 0.32 0.11 0.16 -0.04 2.88 3.43 1zflA16 ASN 35 HB3 0.19 0.04 0.08 -0.04 2.79 3.05 1zflA16 ASN 35 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 1zflA16 ASN 35 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 1zflA16 PRO 36 HA 0.12 0.02 0.38 -0.51 4.44 4.45 1zflA16 PRO 36 HB2 0.09 0.01 0.15 -0.04 2.28 2.49 1zflA16 PRO 36 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1zflA16 PRO 36 HG2 0.05 0.03 0.10 -0.04 2.03 2.18 1zflA16 PRO 36 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1zflA16 PRO 36 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 1zflA16 PRO 36 HD3 0.09 0.14 0.20 -0.04 3.65 4.04 1zflA16 HIS 37 H 0.17 0.35 0.25 -0.55 8.41 8.63 1zflA16 HIS 37 HA 0.07 0.03 0.57 -0.75 4.63 4.55 1zflA16 HIS 37 HB2 0.12 0.09 -0.03 -0.04 3.26 3.41 1zflA16 HIS 37 HB3 0.07 -0.15 0.06 -0.04 3.20 3.15 1zflA16 HIS 37 HD2 0.04 -0.14 -0.05 -0.04 6.97 6.78 1zflA16 HIS 37 HE1 0.07 -0.13 -0.05 -0.04 7.75 7.59 1zflA16 PRO 38 HA -0.03 -0.04 0.46 -0.51 4.44 4.33 1zflA16 PRO 38 HB2 -0.04 -0.18 0.17 -0.04 2.28 2.20 1zflA16 PRO 38 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1zflA16 PRO 38 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1zflA16 PRO 38 HG3 0.03 0.04 0.11 -0.04 2.03 2.18 1zflA16 PRO 38 HD2 0.18 0.14 0.16 -0.04 3.68 4.11 1zflA16 PRO 38 HD3 0.08 0.08 0.11 -0.04 3.65 3.87 1zflA16 THR 39 H -0.22 0.03 -0.03 -0.55 8.28 7.51 1zflA16 THR 39 HA -0.25 0.27 0.92 -0.75 4.39 4.58 1zflA16 THR 39 HB -0.13 -0.06 0.18 -0.04 4.32 4.27 1zflA16 THR 39 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.97 1zflA16 ALA 40 H -0.19 0.23 0.17 -0.55 8.40 8.07 1zflA16 ALA 40 HA 0.07 0.17 0.42 -0.75 4.34 4.26 1zflA16 ALA 40 HB3 -0.46 -0.06 -0.13 -0.04 1.41 0.72 1zflA16 PRO 41 HA 0.09 0.13 0.46 -0.51 4.44 4.61 1zflA16 PRO 41 HB2 0.17 0.07 0.14 -0.04 2.28 2.62 1zflA16 PRO 41 HB3 0.13 0.04 0.10 -0.04 2.02 2.25 1zflA16 PRO 41 HG2 0.41 0.06 -0.05 -0.04 2.03 2.41 1zflA16 PRO 41 HG3 0.21 0.07 0.04 -0.04 2.03 2.31 1zflA16 PRO 41 HD2 0.63 0.12 0.15 -0.04 3.68 4.54 1zflA16 PRO 41 HD3 0.26 0.16 0.14 -0.04 3.65 4.18 1zflA16 TRP 42 H -0.08 -0.13 -0.75 -0.55 7.97 6.46 1zflA16 TRP 42 HA -0.02 0.23 0.73 -0.75 4.62 4.81 1zflA16 TRP 42 HB2 -0.03 0.08 -0.12 -0.04 3.23 3.11 1zflA16 TRP 42 HB3 -0.02 0.11 -0.14 -0.04 3.23 3.14 1zflA16 TRP 42 HD1 0.02 -0.10 -0.18 -0.04 7.22 6.92 1zflA16 TRP 42 HE1 0.06 0.05 -0.04 -0.04 10.20 10.23 1zflA16 TRP 42 HE3 -0.07 0.07 -0.28 -0.04 7.59 7.28 1zflA16 TRP 42 HZ2 -0.07 0.02 -0.16 -0.04 7.44 7.19 1zflA16 TRP 42 HZ3 -0.11 0.14 -0.07 -0.04 7.13 7.05 1zflA16 TRP 42 HH2 -0.14 -0.06 -0.56 -0.04 7.19 6.38 1zflA16 CYS 43 H -0.87 -0.01 -0.08 -0.55 8.50 6.99 1zflA16 CYS 43 HA -0.43 0.11 0.26 -0.75 4.58 3.76 1zflA16 CYS 43 HB2 -0.63 -0.06 0.03 -0.04 2.97 2.27 1zflA16 CYS 43 HB3 -0.30 0.06 -0.02 -0.04 2.97 2.67 1zflA16 ARG 44 H -0.17 0.13 -0.15 -0.55 8.46 7.73 1zflA16 ARG 44 HA -0.09 0.09 0.36 -0.75 4.34 3.95 1zflA16 ARG 44 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.84 1zflA16 ARG 44 HB3 -0.04 0.04 -0.11 -0.04 1.80 1.64 1zflA16 ARG 44 HG2 -0.07 0.02 0.04 -0.04 1.67 1.61 1zflA16 ARG 44 HG3 -0.06 0.01 0.00 -0.04 1.67 1.57 1zflA16 ARG 44 HD2 -0.03 -0.00 -0.12 -0.04 3.22 3.02 1zflA16 ARG 44 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.11 1zflA16 GLU 45 H -0.01 -0.09 -0.61 -0.55 8.60 7.35 1zflA16 GLU 45 HA 0.01 -0.00 0.29 -0.75 4.29 3.84 1zflA16 GLU 45 HB2 0.11 0.13 0.13 -0.04 2.09 2.42 1zflA16 GLU 45 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 1zflA16 GLU 45 HG2 0.04 -0.06 -0.02 -0.04 2.34 2.26 1zflA16 GLU 45 HG3 0.09 -0.09 -0.31 -0.04 2.34 1.99 1zflA16 GLY 46 H 0.01 0.47 -0.37 -0.55 8.43 7.98 1zflA16 GLY 46 HA2 0.01 0.08 0.48 -0.51 4.01 4.07 1zflA16 GLY 46 HA3 0.03 -0.01 0.35 -0.51 4.01 3.87 1zflA16 ALA 47 H -0.03 0.31 -0.05 -0.55 8.40 8.08 1zflA16 ALA 47 HA -0.04 0.13 0.87 -0.75 4.34 4.55 1zflA16 ALA 47 HB3 -0.12 -0.02 0.07 -0.04 1.41 1.30 1zflA16 VAL 48 H 0.04 0.27 -0.21 -0.55 8.24 7.80 1zflA16 VAL 48 HA 0.16 0.20 0.85 -0.75 4.13 4.58 1zflA16 VAL 48 HB 0.05 0.03 0.01 -0.04 2.12 2.17 1zflA16 VAL 48 HG13 0.09 0.02 -0.04 -0.04 0.97 1.00 1zflA16 VAL 48 HG23 0.24 0.01 0.13 -0.04 0.95 1.29 1zflA16 GLU 49 H 0.11 0.08 -0.39 -0.55 8.60 7.85 1zflA16 GLU 49 HA 0.03 0.27 0.78 -0.75 4.29 4.61 1zflA16 GLU 49 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 1zflA16 GLU 49 HB3 -0.04 0.05 0.11 -0.04 1.99 2.07 1zflA16 GLU 49 HG2 0.01 -0.24 -0.06 -0.04 2.34 2.01 1zflA16 GLU 49 HG3 -0.08 0.14 -0.08 -0.04 2.34 2.28 1zflA16 TRP 50 H 0.60 0.04 -0.37 -0.55 7.97 7.70 1zflA16 TRP 50 HA -0.03 -0.02 -0.26 -0.75 4.62 3.56 1zflA16 TRP 50 HB2 0.00 -0.09 0.10 -0.04 3.23 3.21 1zflA16 TRP 50 HB3 -0.03 0.01 0.14 -0.04 3.23 3.32 1zflA16 TRP 50 HD1 0.02 0.04 -0.09 -0.04 7.22 7.15 1zflA16 TRP 50 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.09 1zflA16 TRP 50 HE3 -0.03 -0.17 -0.32 -0.04 7.59 7.04 1zflA16 TRP 50 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 1zflA16 TRP 50 HZ3 -0.02 0.10 0.07 -0.04 7.13 7.24 1zflA16 TRP 50 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 1zflA16 VAL 51 H 0.02 0.15 0.09 -0.55 8.24 7.94 1zflA16 VAL 51 HA -0.32 0.19 0.67 -0.75 4.13 3.91 1zflA16 VAL 51 HB -0.03 0.01 0.10 -0.04 2.12 2.15 1zflA16 VAL 51 HG13 -0.08 0.06 0.04 -0.04 0.97 0.94 1zflA16 VAL 51 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 1zflA16 PRO 52 HA 0.03 0.09 0.33 -0.51 4.44 4.38 1zflA16 PRO 52 HB2 0.00 -0.01 0.23 -0.04 2.28 2.47 1zflA16 PRO 52 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1zflA16 PRO 52 HG2 -0.05 0.02 0.09 -0.04 2.03 2.06 1zflA16 PRO 52 HG3 -0.09 0.06 0.09 -0.04 2.03 2.04 1zflA16 PRO 52 HD2 -0.03 0.09 0.13 -0.04 3.68 3.83 1zflA16 PRO 52 HD3 -0.17 0.16 0.21 -0.04 3.65 3.81 1zflA16 TYR 53 H 0.22 0.77 0.49 -0.55 8.29 9.23 1zflA16 TYR 53 HA 0.04 0.18 0.90 -0.75 4.56 4.93 1zflA16 TYR 53 HB2 0.08 0.15 -0.12 -0.04 3.06 3.13 1zflA16 TYR 53 HB3 0.09 -0.17 -0.06 -0.04 2.98 2.80 1zflA16 TYR 53 HD2 0.05 -0.16 -0.03 -0.04 7.15 6.98 1zflA16 TYR 53 HE2 0.04 0.01 0.03 -0.04 6.85 6.89 1zflA16 SER 54 H -0.37 0.12 0.13 -0.55 8.46 7.79 1zflA16 SER 54 HA 0.06 0.19 0.62 -0.75 4.49 4.62 1zflA16 SER 54 HB2 -0.07 0.01 0.03 -0.04 3.95 3.87 1zflA16 SER 54 HB3 -0.01 0.04 0.13 -0.04 3.93 4.06 1zflA16 THR 55 H 0.15 -0.04 0.09 -0.55 8.28 7.93 1zflA16 THR 55 HA 0.02 0.35 0.98 -0.75 4.39 4.98 1zflA16 THR 55 HB 0.26 -0.02 0.14 -0.04 4.32 4.65 1zflA16 THR 55 HG23 -0.04 0.07 0.00 -0.04 1.22 1.22 1zflA16 GLY 56 H 0.68 0.17 0.11 -0.55 8.43 8.84 1zflA16 GLY 56 HA2 0.10 -0.27 0.44 -0.51 4.01 3.77 1zflA16 GLY 56 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 1zflA16 GLN 57 H 0.13 -0.15 0.21 -0.55 8.47 8.11 1zflA16 GLN 57 HA 0.38 0.15 0.28 -0.75 4.36 4.41 1zflA16 GLN 57 HB2 0.17 -0.01 0.13 -0.04 2.15 2.39 1zflA16 GLN 57 HB3 -0.07 0.34 -0.21 -0.04 2.02 2.04 1zflA16 GLN 57 HG2 -2.28 -0.25 -0.12 -0.04 2.40 -0.29 1zflA16 GLN 57 HG3 -0.54 0.05 0.05 -0.04 2.39 1.91 1zflA16 GLN 57 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1zflA16 GLN 57 HE22 -0.18 -0.01 -0.01 -0.04 7.69 7.45 1zflA16 CYS 58 H 0.14 0.01 0.17 -0.55 8.50 8.27 1zflA16 CYS 58 HA 0.14 0.04 0.45 -0.75 4.58 4.46 1zflA16 CYS 58 HB2 0.19 -0.02 0.14 -0.04 2.97 3.23 1zflA16 CYS 58 HB3 0.25 -0.27 0.28 -0.04 2.97 3.19 1zflA16 ARG 59 H 0.18 0.10 0.15 -0.55 8.46 8.35 1zflA16 ARG 59 HA 0.07 0.02 0.04 -0.75 4.34 3.71 1zflA16 ARG 59 HB2 0.00 -0.02 -0.09 -0.04 1.90 1.75 1zflA16 ARG 59 HB3 0.23 -0.18 0.11 -0.04 1.80 1.92 1zflA16 ARG 59 HG2 0.03 -0.15 0.17 -0.04 1.67 1.68 1zflA16 ARG 59 HG3 -0.05 0.09 0.07 -0.04 1.67 1.74 1zflA16 ARG 59 HD2 -0.08 0.14 0.15 -0.04 3.22 3.39 1zflA16 ARG 59 HD3 0.09 -0.11 0.14 -0.04 3.22 3.29 1zflA16 THR 60 H -0.17 0.07 0.00 -0.55 8.28 7.64 1zflA16 THR 60 HA -0.64 0.37 0.90 -0.75 4.39 4.26 1zflA16 THR 60 HB -1.55 0.08 -0.12 -0.04 4.32 2.69 1zflA16 THR 60 HG23 -0.31 -0.02 0.07 -0.04 1.22 0.92 1zflA16 THR 61 H -0.29 0.52 0.23 -0.55 8.28 8.19 1zflA16 THR 61 HA -0.08 0.12 0.99 -0.75 4.39 4.66 1zflA16 THR 61 HB -0.06 -0.03 0.17 -0.04 4.32 4.36 1zflA16 THR 61 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 1zflA16 CYS 62 H -0.00 0.15 0.22 -0.55 8.50 8.32 1zflA16 CYS 62 HA 0.12 0.13 0.96 -0.75 4.58 5.04 1zflA16 CYS 62 HB2 0.00 -0.01 0.11 -0.04 2.97 3.02 1zflA16 CYS 62 HB3 0.01 -0.00 0.04 -0.04 2.97 2.97 1zflA16 ILE 63 H -0.05 0.61 0.40 -0.55 8.25 8.66 1zflA16 ILE 63 HA -0.06 0.17 0.79 -0.75 4.18 4.33 1zflA16 ILE 63 HB -0.26 0.05 0.02 -0.04 1.89 1.66 1zflA16 ILE 63 HG12 -0.53 0.13 0.06 -0.04 1.49 1.11 1zflA16 ILE 63 HG13 -0.48 0.02 -0.35 -0.04 1.21 0.35 1zflA16 ILE 63 HG23 -0.03 0.04 -0.36 -0.04 0.93 0.54 1zflA16 ILE 63 HD13 -1.49 -0.02 -0.16 -0.04 0.88 -0.83 1zflA16 PRO 64 HA -0.02 -0.04 0.49 -0.51 4.44 4.37 1zflA16 PRO 64 HB2 -0.02 0.10 0.12 -0.04 2.28 2.44 1zflA16 PRO 64 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 1zflA16 PRO 64 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1zflA16 PRO 64 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1zflA16 PRO 64 HD2 -0.08 0.12 0.21 -0.04 3.68 3.89 1zflA16 PRO 64 HD3 -0.04 0.16 0.22 -0.04 3.65 3.94 1zflA16 TYR 65 H 0.08 0.08 0.20 -0.55 8.29 8.11 1zflA16 TYR 65 HA -0.09 0.18 0.50 -0.75 4.56 4.40 1zflA16 TYR 65 HB2 -0.03 0.05 -0.03 -0.04 3.06 3.00 1zflA16 TYR 65 HB3 -0.03 -0.23 0.12 -0.04 2.98 2.80 1zflA16 TYR 65 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.99 1zflA16 TYR 65 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 1zflA16 VAL 66 H 0.00 0.11 0.07 -0.55 8.24 7.87 1zflA16 VAL 66 HA 0.00 0.20 0.54 -0.75 4.13 4.12 1zflA16 VAL 66 HB -0.12 -0.02 0.07 -0.04 2.12 2.01 1zflA16 VAL 66 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.72 1zflA16 VAL 66 HG23 -0.05 0.01 0.09 -0.04 0.95 0.96 1zflA16 GLU 67 H 0.06 -0.11 -0.55 -0.55 8.60 7.45 1zflA16 GLU 67 HA 0.00 0.12 0.24 -0.75 4.29 3.90 1zflA16 GLU 67 HB2 0.05 -0.04 0.04 -0.04 2.09 2.10 1zflA16 GLU 67 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 1zflA16 GLU 67 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1zflA16 GLU 67 HG3 0.04 0.11 0.09 -0.04 2.34 2.53