============================================================================= 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 -5.624 4.080 -14.677 -99.200 -91.000 PHE 9 1.000 -2.210 0.272 -3.729 -99.200 -91.000 TYR 12 0.840 8.327 1.785 -3.326 -99.200 -91.000 PHE 20 1.000 -1.607 3.187 1.120 -99.200 -91.000 HIS 37 0.900 6.425 -5.409 -2.730 -99.200 -91.000 TRP 42 1.040 6.581 -5.304 2.985 -99.200 -91.000 TRP6 42 1.020 5.704 -3.137 3.297 -99.200 -91.000 TRP 50 1.040 -8.908 -0.201 13.219 -99.200 -91.000 TRP6 50 1.020 -10.862 1.063 13.608 -99.200 -91.000 TYR 53 0.840 -10.034 1.792 1.537 -99.200 -91.000 TYR 65 0.840 12.860 4.875 3.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA8 GLY 1 HA2 -0.03 0.01 0.17 -0.51 4.01 3.65 1zflA8 GLY 1 HA3 -0.01 -0.06 0.22 -0.51 4.01 3.65 1zflA8 SER 2 H -0.05 0.09 0.09 -0.55 8.46 8.04 1zflA8 SER 2 HA 0.02 0.06 0.45 -0.75 4.49 4.27 1zflA8 SER 2 HB2 -0.13 0.00 0.12 -0.04 3.95 3.90 1zflA8 SER 2 HB3 0.02 -0.11 0.15 -0.04 3.93 3.96 1zflA8 HIS 3 H 0.25 -0.01 0.15 -0.55 8.41 8.25 1zflA8 HIS 3 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 1zflA8 HIS 3 HB2 -0.03 0.28 -0.19 -0.04 3.26 3.28 1zflA8 HIS 3 HB3 -0.03 -0.14 0.15 -0.04 3.20 3.14 1zflA8 HIS 3 HD2 -0.02 0.05 -0.02 -0.04 6.97 6.94 1zflA8 HIS 3 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.69 1zflA8 THR 4 H 0.04 0.05 0.04 -0.55 8.28 7.86 1zflA8 THR 4 HA 0.00 0.29 0.81 -0.75 4.39 4.74 1zflA8 THR 4 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 1zflA8 THR 4 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 1zflA8 PRO 5 HA -0.27 -0.04 0.43 -0.51 4.44 4.04 1zflA8 PRO 5 HB2 -0.08 0.24 0.36 -0.04 2.28 2.76 1zflA8 PRO 5 HB3 -0.05 -0.03 0.12 -0.04 2.02 2.01 1zflA8 PRO 5 HG2 -0.04 0.06 0.15 -0.04 2.03 2.16 1zflA8 PRO 5 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.03 1zflA8 PRO 5 HD2 -0.00 0.32 -0.24 -0.04 3.68 3.72 1zflA8 PRO 5 HD3 0.08 -0.14 -0.14 -0.04 3.65 3.41 1zflA8 ASP 6 H -0.44 0.18 -0.08 -0.55 8.40 7.52 1zflA8 ASP 6 HA -0.10 0.07 0.40 -0.75 4.63 4.24 1zflA8 ASP 6 HB2 -0.05 -0.16 0.05 -0.04 2.71 2.52 1zflA8 ASP 6 HB3 -0.06 0.28 0.07 -0.04 2.70 2.94 1zflA8 GLU 7 H -0.04 0.03 0.24 -0.55 8.60 8.29 1zflA8 GLU 7 HA 0.00 -0.23 0.62 -0.75 4.29 3.93 1zflA8 GLU 7 HB2 -0.02 0.03 0.28 -0.04 2.09 2.33 1zflA8 GLU 7 HB3 -0.02 -0.19 0.38 -0.04 1.99 2.11 1zflA8 GLU 7 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 1zflA8 GLU 7 HG3 -0.01 -0.06 0.13 -0.04 2.34 2.36 1zflA8 SER 8 H -0.02 0.23 0.31 -0.55 8.46 8.44 1zflA8 SER 8 HA 0.05 0.26 0.76 -0.75 4.49 4.81 1zflA8 SER 8 HB2 -0.18 0.05 0.42 -0.04 3.95 4.20 1zflA8 SER 8 HB3 -0.35 -0.15 0.03 -0.04 3.93 3.42 1zflA8 PHE 9 H 0.19 0.47 0.31 -0.55 8.34 8.75 1zflA8 PHE 9 HA 0.04 0.13 0.69 -0.75 4.62 4.72 1zflA8 PHE 9 HB2 0.02 -0.00 -0.25 -0.04 3.15 2.87 1zflA8 PHE 9 HB3 0.00 0.09 -0.32 -0.04 3.06 2.80 1zflA8 PHE 9 HD2 -0.04 0.15 0.05 -0.04 7.28 7.40 1zflA8 PHE 9 HE2 -0.09 -0.07 -0.27 -0.04 7.38 6.91 1zflA8 PHE 9 HZ -0.13 -0.07 -0.17 -0.04 7.32 6.90 1zflA8 LEU 10 H 0.14 0.45 0.13 -0.55 8.37 8.55 1zflA8 LEU 10 HA -0.12 0.10 0.70 -0.75 4.35 4.28 1zflA8 LEU 10 HB2 0.15 0.04 0.07 -0.04 1.64 1.86 1zflA8 LEU 10 HB3 -0.61 0.01 0.10 -0.04 1.64 1.10 1zflA8 LEU 10 HG 0.30 -0.05 -0.10 -0.04 1.64 1.75 1zflA8 LEU 10 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1zflA8 LEU 10 HD23 0.06 0.02 -0.48 -0.04 0.89 0.44 1zflA8 CYS 11 H -0.04 0.66 0.27 -0.55 8.50 8.84 1zflA8 CYS 11 HA 0.02 0.06 -1.02 -0.75 4.58 2.88 1zflA8 CYS 11 HB2 0.17 0.16 0.23 -0.04 2.97 3.49 1zflA8 CYS 11 HB3 0.03 -0.01 -0.15 -0.04 2.97 2.80 1zflA8 TYR 12 H 0.28 0.55 0.29 -0.55 8.29 8.87 1zflA8 TYR 12 HA 0.12 0.09 0.78 -0.75 4.56 4.79 1zflA8 TYR 12 HB2 0.06 -0.01 0.15 -0.04 3.06 3.21 1zflA8 TYR 12 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 1zflA8 TYR 12 HD2 0.04 0.06 0.16 -0.04 7.15 7.37 1zflA8 TYR 12 HE2 0.06 -0.07 0.07 -0.04 6.85 6.87 1zflA8 GLN 13 H 0.24 0.53 0.45 -0.55 8.47 9.14 1zflA8 GLN 13 HA 0.11 0.36 0.96 -0.75 4.36 5.03 1zflA8 GLN 13 HB2 0.06 -0.23 -0.02 -0.04 2.15 1.92 1zflA8 GLN 13 HB3 0.07 0.04 -0.06 -0.04 2.02 2.03 1zflA8 GLN 13 HG2 0.12 0.50 -0.06 -0.04 2.40 2.91 1zflA8 GLN 13 HG3 0.07 -0.06 -0.20 -0.04 2.39 2.15 1zflA8 GLN 13 HE21 0.09 -0.06 -0.22 -0.04 6.97 6.74 1zflA8 GLN 13 HE22 0.09 -0.07 -0.25 -0.04 7.69 7.41 1zflA8 PRO 14 HA 0.08 0.07 0.37 -0.51 4.44 4.45 1zflA8 PRO 14 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 1zflA8 PRO 14 HB3 0.03 0.04 0.17 -0.04 2.02 2.21 1zflA8 PRO 14 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 1zflA8 PRO 14 HG3 0.02 0.05 0.14 -0.04 2.03 2.21 1zflA8 PRO 14 HD2 0.05 0.05 0.32 -0.04 3.68 4.07 1zflA8 PRO 14 HD3 0.06 0.27 0.34 -0.04 3.65 4.27 1zflA8 ASP 15 H 0.02 -0.04 -0.84 -0.55 8.40 6.98 1zflA8 ASP 15 HA -0.38 0.07 0.47 -0.75 4.63 4.04 1zflA8 ASP 15 HB2 -0.08 -0.03 -0.35 -0.04 2.71 2.22 1zflA8 ASP 15 HB3 -0.15 -0.04 0.11 -0.04 2.70 2.58 1zflA8 GLN 16 H 0.08 0.42 0.14 -0.55 8.47 8.56 1zflA8 GLN 16 HA -0.00 0.06 0.58 -0.75 4.36 4.24 1zflA8 GLN 16 HB2 -0.05 0.17 -0.31 -0.04 2.15 1.93 1zflA8 GLN 16 HB3 0.03 -0.05 -0.16 -0.04 2.02 1.81 1zflA8 GLN 16 HG2 0.02 -0.00 -0.13 -0.04 2.40 2.24 1zflA8 GLN 16 HG3 0.05 -0.09 -0.00 -0.04 2.39 2.31 1zflA8 GLN 16 HE21 -0.00 -0.04 -0.14 -0.04 6.97 6.74 1zflA8 GLN 16 HE22 -0.02 0.05 -0.08 -0.04 7.69 7.59 1zflA8 VAL 17 H 0.15 0.42 0.25 -0.55 8.24 8.50 1zflA8 VAL 17 HA 0.09 0.31 0.98 -0.75 4.13 4.75 1zflA8 VAL 17 HB 0.03 -0.03 -0.05 -0.04 2.12 2.03 1zflA8 VAL 17 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.78 1zflA8 VAL 17 HG23 0.07 0.06 -0.02 -0.04 0.95 1.02 1zflA8 CYS 18 H 0.07 0.66 0.16 -0.55 8.50 8.83 1zflA8 CYS 18 HA 0.04 0.17 1.03 -0.75 4.58 5.06 1zflA8 CYS 18 HB2 0.12 0.01 -0.02 -0.04 2.97 3.04 1zflA8 CYS 18 HB3 0.12 0.00 -0.09 -0.04 2.97 2.96 1zflA8 CYS 19 H 0.02 0.90 0.32 -0.55 8.50 9.20 1zflA8 CYS 19 HA -0.11 0.18 0.98 -0.75 4.58 4.88 1zflA8 CYS 19 HB2 -0.61 0.07 0.12 -0.04 2.97 2.51 1zflA8 CYS 19 HB3 -0.57 -0.07 -0.00 -0.04 2.97 2.30 1zflA8 PHE 20 H -0.19 0.52 0.37 -0.55 8.34 8.49 1zflA8 PHE 20 HA -0.22 -0.07 0.97 -0.75 4.62 4.55 1zflA8 PHE 20 HB2 -1.35 0.07 0.11 -0.04 3.15 1.94 1zflA8 PHE 20 HB3 -0.21 0.08 0.09 -0.04 3.06 2.98 1zflA8 PHE 20 HD2 -0.36 0.05 -0.03 -0.04 7.28 6.90 1zflA8 PHE 20 HE2 -0.13 0.08 -0.09 -0.04 7.38 7.20 1zflA8 PHE 20 HZ -0.09 0.00 -0.12 -0.04 7.32 7.08 1zflA8 ILE 21 H 0.01 0.23 0.13 -0.55 8.25 8.07 1zflA8 ILE 21 HA 0.13 0.44 0.78 -0.75 4.18 4.78 1zflA8 ILE 21 HB -0.01 -0.16 -0.00 -0.04 1.89 1.67 1zflA8 ILE 21 HG12 -0.11 0.03 -0.25 -0.04 1.49 1.12 1zflA8 ILE 21 HG13 -0.11 -0.19 -0.52 -0.04 1.21 0.34 1zflA8 ILE 21 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.83 1zflA8 ILE 21 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.69 1zflA8 CYS 22 H 0.06 0.28 0.26 -0.55 8.50 8.55 1zflA8 CYS 22 HA 0.04 0.06 0.24 -0.75 4.58 4.15 1zflA8 CYS 22 HB2 0.10 0.14 -0.52 -0.04 2.97 2.64 1zflA8 CYS 22 HB3 -0.00 -0.45 0.09 -0.04 2.97 2.57 1zflA8 ARG 23 H -0.01 -0.09 0.05 -0.55 8.46 7.86 1zflA8 ARG 23 HA -0.05 0.15 0.82 -0.75 4.34 4.50 1zflA8 ARG 23 HB2 -0.02 0.10 -0.04 -0.04 1.90 1.89 1zflA8 ARG 23 HB3 -0.01 0.04 -0.08 -0.04 1.80 1.71 1zflA8 ARG 23 HG2 0.02 0.01 -0.09 -0.04 1.67 1.56 1zflA8 ARG 23 HG3 0.00 -0.17 -0.06 -0.04 1.67 1.40 1zflA8 ARG 23 HD2 0.01 0.02 -0.14 -0.04 3.22 3.07 1zflA8 ARG 23 HD3 -0.01 0.04 -0.10 -0.04 3.22 3.11 1zflA8 GLY 24 H -0.03 -0.25 0.07 -0.55 8.43 7.67 1zflA8 GLY 24 HA2 -0.12 0.04 0.30 -0.51 4.01 3.71 1zflA8 GLY 24 HA3 -0.04 0.15 0.38 -0.51 4.01 3.99 1zflA8 ALA 25 H -0.02 -0.11 0.05 -0.55 8.40 7.78 1zflA8 ALA 25 HA 0.11 0.10 0.35 -0.75 4.34 4.15 1zflA8 ALA 25 HB3 0.27 -0.03 0.11 -0.04 1.41 1.71 1zflA8 ALA 26 H 0.24 0.07 0.09 -0.55 8.40 8.26 1zflA8 ALA 26 HA 0.06 0.28 0.96 -0.75 4.34 4.89 1zflA8 ALA 26 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1zflA8 PRO 27 HA -0.08 0.08 0.47 -0.51 4.44 4.39 1zflA8 PRO 27 HB2 -0.11 -0.04 0.05 -0.04 2.28 2.13 1zflA8 PRO 27 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1zflA8 PRO 27 HG2 0.00 0.05 -0.04 -0.04 2.03 2.00 1zflA8 PRO 27 HG3 0.07 0.06 -0.02 -0.04 2.03 2.10 1zflA8 PRO 27 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1zflA8 PRO 27 HD3 0.04 0.22 -0.02 -0.04 3.65 3.86 1zflA8 LEU 28 H -0.14 0.06 -0.01 -0.55 8.37 7.74 1zflA8 LEU 28 HA -0.01 0.21 0.68 -0.75 4.35 4.47 1zflA8 LEU 28 HB2 0.03 0.01 -0.23 -0.04 1.64 1.41 1zflA8 LEU 28 HB3 0.02 -0.06 0.17 -0.04 1.64 1.73 1zflA8 LEU 28 HG 0.03 -0.05 -0.00 -0.04 1.64 1.57 1zflA8 LEU 28 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1zflA8 LEU 28 HD23 0.02 0.05 0.05 -0.04 0.89 0.98 1zflA8 PRO 29 HA -0.01 -0.00 0.55 -0.51 4.44 4.46 1zflA8 PRO 29 HB2 0.00 0.24 0.11 -0.04 2.28 2.59 1zflA8 PRO 29 HB3 -0.03 -0.15 0.22 -0.04 2.02 2.03 1zflA8 PRO 29 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 1zflA8 PRO 29 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1zflA8 PRO 29 HD2 -0.01 0.17 0.06 -0.04 3.68 3.86 1zflA8 PRO 29 HD3 -0.04 0.00 -0.11 -0.04 3.65 3.46 1zflA8 SER 30 H 0.02 0.03 0.15 -0.55 8.46 8.11 1zflA8 SER 30 HA 0.01 0.22 0.80 -0.75 4.49 4.77 1zflA8 SER 30 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1zflA8 SER 30 HB3 0.01 0.10 -0.17 -0.04 3.93 3.84 1zflA8 GLU 31 H 0.02 0.12 0.13 -0.55 8.60 8.33 1zflA8 GLU 31 HA 0.02 0.24 0.85 -0.75 4.29 4.65 1zflA8 GLU 31 HB2 0.02 0.01 0.24 -0.04 2.09 2.33 1zflA8 GLU 31 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1zflA8 GLU 31 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 1zflA8 GLU 31 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1zflA8 GLY 32 H 0.03 0.12 -0.34 -0.55 8.43 7.69 1zflA8 GLY 32 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 1zflA8 GLY 32 HA3 0.08 0.37 0.63 -0.51 4.01 4.58 1zflA8 GLU 33 H 0.13 0.43 0.25 -0.55 8.60 8.86 1zflA8 GLU 33 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1zflA8 GLU 33 HB2 0.03 0.03 0.05 -0.04 2.09 2.15 1zflA8 GLU 33 HB3 0.03 0.15 -0.25 -0.04 1.99 1.88 1zflA8 GLU 33 HG2 0.10 -0.05 -0.10 -0.04 2.34 2.25 1zflA8 GLU 33 HG3 0.06 0.09 -0.20 -0.04 2.34 2.24 1zflA8 CYS 34 H -0.05 0.12 0.05 -0.55 8.50 8.08 1zflA8 CYS 34 HA 0.02 0.09 -1.20 -0.75 4.58 2.73 1zflA8 CYS 34 HB2 0.14 0.01 -0.03 -0.04 2.97 3.05 1zflA8 CYS 34 HB3 -0.01 -0.07 -0.52 -0.04 2.97 2.32 1zflA8 ASN 35 H 0.26 0.36 0.16 -0.55 8.53 8.76 1zflA8 ASN 35 HA 0.16 0.22 0.84 -0.75 4.76 5.23 1zflA8 ASN 35 HB2 0.42 0.03 0.13 -0.04 2.88 3.43 1zflA8 ASN 35 HB3 0.21 0.04 0.00 -0.04 2.79 3.01 1zflA8 ASN 35 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 1zflA8 ASN 35 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1zflA8 PRO 36 HA 0.12 0.07 0.37 -0.51 4.44 4.49 1zflA8 PRO 36 HB2 0.07 -0.01 0.17 -0.04 2.28 2.46 1zflA8 PRO 36 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1zflA8 PRO 36 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 1zflA8 PRO 36 HG3 0.05 0.10 0.08 -0.04 2.03 2.23 1zflA8 PRO 36 HD2 0.08 0.08 0.19 -0.04 3.68 3.99 1zflA8 PRO 36 HD3 0.09 0.17 0.21 -0.04 3.65 4.08 1zflA8 HIS 37 H 0.18 0.35 0.27 -0.55 8.41 8.66 1zflA8 HIS 37 HA 0.06 0.05 0.47 -0.75 4.63 4.45 1zflA8 HIS 37 HB2 0.14 0.13 -0.23 -0.04 3.26 3.27 1zflA8 HIS 37 HB3 0.02 -0.13 -0.02 -0.04 3.20 3.03 1zflA8 HIS 37 HD2 0.04 0.02 -0.14 -0.04 6.97 6.85 1zflA8 HIS 37 HE1 0.49 0.00 0.01 -0.04 7.75 8.21 1zflA8 PRO 38 HA 0.01 0.01 0.54 -0.51 4.44 4.49 1zflA8 PRO 38 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 1zflA8 PRO 38 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1zflA8 PRO 38 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 1zflA8 PRO 38 HG3 0.03 0.11 0.03 -0.04 2.03 2.17 1zflA8 PRO 38 HD2 0.11 0.13 -0.02 -0.04 3.68 3.86 1zflA8 PRO 38 HD3 0.08 0.10 0.16 -0.04 3.65 3.95 1zflA8 THR 39 H 0.04 0.15 -0.18 -0.55 8.28 7.74 1zflA8 THR 39 HA -0.06 0.18 0.72 -0.75 4.39 4.49 1zflA8 THR 39 HB 0.01 0.03 0.18 -0.04 4.32 4.50 1zflA8 THR 39 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1zflA8 ALA 40 H -0.33 0.31 -0.49 -0.55 8.40 7.34 1zflA8 ALA 40 HA -0.22 0.14 0.36 -0.75 4.34 3.87 1zflA8 ALA 40 HB3 -1.20 0.01 0.11 -0.04 1.41 0.28 1zflA8 PRO 41 HA 0.05 0.19 0.48 -0.51 4.44 4.65 1zflA8 PRO 41 HB2 0.16 0.04 0.13 -0.04 2.28 2.58 1zflA8 PRO 41 HB3 0.12 0.08 0.11 -0.04 2.02 2.29 1zflA8 PRO 41 HG2 0.46 0.02 -0.03 -0.04 2.03 2.44 1zflA8 PRO 41 HG3 0.25 0.07 0.06 -0.04 2.03 2.37 1zflA8 PRO 41 HD2 0.43 0.02 0.18 -0.04 3.68 4.27 1zflA8 PRO 41 HD3 0.32 0.20 0.20 -0.04 3.65 4.33 1zflA8 TRP 42 H -0.27 -0.12 -0.52 -0.55 7.97 6.52 1zflA8 TRP 42 HA -0.03 0.25 0.74 -0.75 4.62 4.83 1zflA8 TRP 42 HB2 -0.03 0.03 -0.06 -0.04 3.23 3.13 1zflA8 TRP 42 HB3 -0.01 0.12 -0.15 -0.04 3.23 3.15 1zflA8 TRP 42 HD1 0.02 0.00 -0.10 -0.04 7.22 7.10 1zflA8 TRP 42 HE1 0.18 0.06 -0.02 -0.04 10.20 10.38 1zflA8 TRP 42 HE3 -0.06 -0.01 -0.24 -0.04 7.59 7.24 1zflA8 TRP 42 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.31 1zflA8 TRP 42 HZ3 -0.09 0.19 -0.19 -0.04 7.13 7.00 1zflA8 TRP 42 HH2 -0.10 -0.03 -0.19 -0.04 7.19 6.82 1zflA8 CYS 43 H -1.49 0.04 -0.00 -0.55 8.50 6.50 1zflA8 CYS 43 HA -0.58 0.05 0.32 -0.75 4.58 3.61 1zflA8 CYS 43 HB2 -0.63 0.09 -0.01 -0.04 2.97 2.37 1zflA8 CYS 43 HB3 -0.61 0.00 -0.04 -0.04 2.97 2.28 1zflA8 ARG 44 H -0.27 0.08 -0.42 -0.55 8.46 7.29 1zflA8 ARG 44 HA -0.11 0.09 0.49 -0.75 4.34 4.06 1zflA8 ARG 44 HB2 -0.06 0.02 -0.00 -0.04 1.90 1.81 1zflA8 ARG 44 HB3 -0.12 0.01 0.04 -0.04 1.80 1.68 1zflA8 ARG 44 HG2 -0.10 0.02 -0.06 -0.04 1.67 1.49 1zflA8 ARG 44 HG3 -0.04 0.04 -0.29 -0.04 1.67 1.34 1zflA8 ARG 44 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.04 1zflA8 ARG 44 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1zflA8 GLU 45 H -0.04 -0.06 -0.42 -0.55 8.60 7.53 1zflA8 GLU 45 HA 0.00 0.02 0.29 -0.75 4.29 3.85 1zflA8 GLU 45 HB2 0.07 -0.06 0.08 -0.04 2.09 2.13 1zflA8 GLU 45 HB3 0.06 0.03 -0.05 -0.04 1.99 1.98 1zflA8 GLU 45 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 1zflA8 GLU 45 HG3 0.04 -0.02 0.01 -0.04 2.34 2.32 1zflA8 GLY 46 H 0.01 0.17 -0.27 -0.55 8.43 7.79 1zflA8 GLY 46 HA2 -0.01 -0.10 0.24 -0.51 4.01 3.63 1zflA8 GLY 46 HA3 0.01 0.27 0.95 -0.51 4.01 4.73 1zflA8 ALA 47 H 0.01 0.02 0.04 -0.55 8.40 7.92 1zflA8 ALA 47 HA 0.05 0.21 0.56 -0.75 4.34 4.40 1zflA8 ALA 47 HB3 0.05 0.01 0.17 -0.04 1.41 1.60 1zflA8 VAL 48 H 0.02 0.15 0.13 -0.55 8.24 7.99 1zflA8 VAL 48 HA 0.06 0.19 0.54 -0.75 4.13 4.16 1zflA8 VAL 48 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 1zflA8 VAL 48 HG13 -0.02 0.02 0.12 -0.04 0.97 1.04 1zflA8 VAL 48 HG23 0.03 0.00 0.13 -0.04 0.95 1.07 1zflA8 GLU 49 H 0.04 0.09 -1.12 -0.55 8.60 7.07 1zflA8 GLU 49 HA 0.06 -0.04 0.25 -0.75 4.29 3.80 1zflA8 GLU 49 HB2 0.03 0.07 -0.08 -0.04 2.09 2.07 1zflA8 GLU 49 HB3 0.06 0.19 -0.06 -0.04 1.99 2.14 1zflA8 GLU 49 HG2 -0.01 -0.24 0.04 -0.04 2.34 2.09 1zflA8 GLU 49 HG3 -0.04 -0.14 -0.08 -0.04 2.34 2.04 1zflA8 TRP 50 H 0.23 0.01 0.09 -0.55 7.97 7.76 1zflA8 TRP 50 HA 0.01 0.22 0.85 -0.75 4.62 4.94 1zflA8 TRP 50 HB2 0.01 -0.01 0.04 -0.04 3.23 3.23 1zflA8 TRP 50 HB3 0.03 0.05 0.16 -0.04 3.23 3.43 1zflA8 TRP 50 HD1 0.00 0.22 -0.02 -0.04 7.22 7.38 1zflA8 TRP 50 HE1 0.00 -0.01 0.02 -0.04 10.20 10.17 1zflA8 TRP 50 HE3 0.03 0.05 0.06 -0.04 7.59 7.68 1zflA8 TRP 50 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.41 1zflA8 TRP 50 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.13 1zflA8 TRP 50 HH2 0.01 -0.02 0.02 -0.04 7.19 7.16 1zflA8 VAL 51 H -0.13 0.04 0.13 -0.55 8.24 7.73 1zflA8 VAL 51 HA -0.09 0.04 0.35 -0.75 4.13 3.68 1zflA8 VAL 51 HB -0.04 0.08 0.10 -0.04 2.12 2.21 1zflA8 VAL 51 HG13 -0.36 -0.02 0.07 -0.04 0.97 0.62 1zflA8 VAL 51 HG23 0.08 -0.00 0.04 -0.04 0.95 1.03 1zflA8 PRO 52 HA 0.09 0.08 0.39 -0.51 4.44 4.49 1zflA8 PRO 52 HB2 0.04 0.04 -0.03 -0.04 2.28 2.30 1zflA8 PRO 52 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 1zflA8 PRO 52 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1zflA8 PRO 52 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1zflA8 PRO 52 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1zflA8 PRO 52 HD3 -0.03 0.12 0.19 -0.04 3.65 3.88 1zflA8 TYR 53 H 0.19 0.19 0.36 -0.55 8.29 8.48 1zflA8 TYR 53 HA 0.07 0.23 0.75 -0.75 4.56 4.85 1zflA8 TYR 53 HB2 0.07 0.26 -0.12 -0.04 3.06 3.23 1zflA8 TYR 53 HB3 0.06 -0.43 0.06 -0.04 2.98 2.63 1zflA8 TYR 53 HD2 0.08 -0.02 0.06 -0.04 7.15 7.24 1zflA8 TYR 53 HE2 0.09 -0.02 0.05 -0.04 6.85 6.93 1zflA8 SER 54 H -1.09 0.15 0.15 -0.55 8.46 7.13 1zflA8 SER 54 HA -0.12 0.17 0.43 -0.75 4.49 4.21 1zflA8 SER 54 HB2 -0.49 -0.01 0.15 -0.04 3.95 3.56 1zflA8 SER 54 HB3 -0.27 0.01 -0.02 -0.04 3.93 3.61 1zflA8 THR 55 H -0.00 -0.09 -0.18 -0.55 8.28 7.46 1zflA8 THR 55 HA 0.03 0.23 0.64 -0.75 4.39 4.53 1zflA8 THR 55 HB 0.31 -0.15 0.14 -0.04 4.32 4.58 1zflA8 THR 55 HG23 0.07 0.01 -0.17 -0.04 1.22 1.10 1zflA8 GLY 56 H 0.21 -0.09 0.00 -0.55 8.43 8.01 1zflA8 GLY 56 HA2 0.07 0.16 0.25 -0.51 4.01 3.97 1zflA8 GLY 56 HA3 0.05 0.11 0.48 -0.51 4.01 4.14 1zflA8 GLN 57 H 0.18 0.04 0.19 -0.55 8.47 8.34 1zflA8 GLN 57 HA 0.06 0.13 0.37 -0.75 4.36 4.16 1zflA8 GLN 57 HB2 0.05 0.02 -0.40 -0.04 2.15 1.78 1zflA8 GLN 57 HB3 0.05 0.44 0.10 -0.04 2.02 2.57 1zflA8 GLN 57 HG2 0.02 -0.07 -0.27 -0.04 2.40 2.04 1zflA8 GLN 57 HG3 0.02 -0.05 0.02 -0.04 2.39 2.34 1zflA8 GLN 57 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.85 1zflA8 GLN 57 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1zflA8 CYS 58 H 0.02 0.23 0.14 -0.55 8.50 8.35 1zflA8 CYS 58 HA 0.06 0.24 0.81 -0.75 4.58 4.93 1zflA8 CYS 58 HB2 0.02 0.01 -0.11 -0.04 2.97 2.85 1zflA8 CYS 58 HB3 -0.01 -0.11 0.11 -0.04 2.97 2.92 1zflA8 ARG 59 H -0.05 0.14 0.05 -0.55 8.46 8.05 1zflA8 ARG 59 HA -0.20 -0.09 0.58 -0.75 4.34 3.87 1zflA8 ARG 59 HB2 -0.13 0.03 0.13 -0.04 1.90 1.89 1zflA8 ARG 59 HB3 0.01 0.06 0.57 -0.04 1.80 2.41 1zflA8 ARG 59 HG2 -0.59 0.14 -0.33 -0.04 1.67 0.85 1zflA8 ARG 59 HG3 -0.23 -0.06 -0.24 -0.04 1.67 1.10 1zflA8 ARG 59 HD2 -0.21 0.00 -0.01 -0.04 3.22 2.96 1zflA8 ARG 59 HD3 0.16 0.01 -0.00 -0.04 3.22 3.35 1zflA8 THR 60 H -0.25 0.06 0.25 -0.55 8.28 7.79 1zflA8 THR 60 HA -0.31 0.13 0.35 -0.75 4.39 3.81 1zflA8 THR 60 HB -0.06 -0.00 -0.11 -0.04 4.32 4.10 1zflA8 THR 60 HG23 -0.10 0.02 0.12 -0.04 1.22 1.22 1zflA8 THR 61 H -0.27 0.35 0.25 -0.55 8.28 8.07 1zflA8 THR 61 HA 0.01 0.13 1.01 -0.75 4.39 4.79 1zflA8 THR 61 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 1zflA8 THR 61 HG23 -0.16 0.00 0.08 -0.04 1.22 1.10 1zflA8 CYS 62 H 0.01 0.22 0.18 -0.55 8.50 8.36 1zflA8 CYS 62 HA 0.08 0.22 1.15 -0.75 4.58 5.28 1zflA8 CYS 62 HB2 -0.05 -0.02 -0.03 -0.04 2.97 2.83 1zflA8 CYS 62 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.91 1zflA8 ILE 63 H 0.02 0.52 0.31 -0.55 8.25 8.55 1zflA8 ILE 63 HA -0.04 0.17 0.65 -0.75 4.18 4.21 1zflA8 ILE 63 HB -0.14 0.03 -0.07 -0.04 1.89 1.67 1zflA8 ILE 63 HG12 -0.06 -0.09 0.22 -0.04 1.49 1.51 1zflA8 ILE 63 HG13 -0.40 -0.01 -0.08 -0.04 1.21 0.67 1zflA8 ILE 63 HG23 -0.25 -0.00 -0.18 -0.04 0.93 0.46 1zflA8 ILE 63 HD13 -0.35 -0.02 -0.21 -0.04 0.88 0.26 1zflA8 PRO 64 HA -0.02 0.02 0.75 -0.51 4.44 4.67 1zflA8 PRO 64 HB2 -0.05 0.17 0.03 -0.04 2.28 2.39 1zflA8 PRO 64 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 1zflA8 PRO 64 HG2 -0.02 0.09 0.17 -0.04 2.03 2.23 1zflA8 PRO 64 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1zflA8 PRO 64 HD2 -0.02 0.13 0.21 -0.04 3.68 3.95 1zflA8 PRO 64 HD3 -0.02 0.11 0.15 -0.04 3.65 3.86 1zflA8 TYR 65 H -0.17 0.08 0.04 -0.55 8.29 7.69 1zflA8 TYR 65 HA -0.04 0.26 0.81 -0.75 4.56 4.83 1zflA8 TYR 65 HB2 -0.02 0.04 0.11 -0.04 3.06 3.15 1zflA8 TYR 65 HB3 -0.05 0.07 -0.01 -0.04 2.98 2.94 1zflA8 TYR 65 HD2 -0.02 0.06 0.03 -0.04 7.15 7.18 1zflA8 TYR 65 HE2 0.02 -0.01 -0.17 -0.04 6.85 6.65 1zflA8 VAL 66 H 0.01 0.11 0.10 -0.55 8.24 7.91 1zflA8 VAL 66 HA -0.01 0.12 0.40 -0.75 4.13 3.88 1zflA8 VAL 66 HB 0.10 -0.01 0.13 -0.04 2.12 2.29 1zflA8 VAL 66 HG13 -0.18 -0.02 -0.00 -0.04 0.97 0.72 1zflA8 VAL 66 HG23 -0.01 0.00 0.08 -0.04 0.95 0.98 1zflA8 GLU 67 H -0.38 -0.13 -0.67 -0.55 8.60 6.88 1zflA8 GLU 67 HA -0.15 0.06 0.16 -0.75 4.29 3.60 1zflA8 GLU 67 HB2 -0.28 0.02 0.10 -0.04 2.09 1.90 1zflA8 GLU 67 HB3 -0.12 -0.01 -0.01 -0.04 1.99 1.81 1zflA8 GLU 67 HG2 -0.12 -0.06 0.07 -0.04 2.34 2.19 1zflA8 GLU 67 HG3 -0.12 0.08 0.11 -0.04 2.34 2.37