============================================================================= 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 -15.286 -12.412 -10.447 -99.200 -91.000 PHE 9 1.000 -1.320 2.216 -3.561 -99.200 -91.000 TYR 12 0.840 8.756 3.627 -2.394 -99.200 -91.000 PHE 20 1.000 -1.507 3.226 1.677 -99.200 -91.000 HIS 37 0.900 6.527 -3.866 -3.341 -99.200 -91.000 TRP 42 1.040 7.425 -5.066 2.841 -99.200 -91.000 TRP6 42 1.020 6.188 -3.175 3.520 -99.200 -91.000 TRP 50 1.040 -3.885 0.298 9.795 -99.200 -91.000 TRP6 50 1.020 -3.322 2.277 10.950 -99.200 -91.000 TYR 53 0.840 -12.727 2.803 -2.631 -99.200 -91.000 TYR 65 0.840 12.885 6.454 3.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA4 GLY 1 HA2 0.01 -0.17 0.23 -0.51 4.01 3.58 1zflA4 GLY 1 HA3 0.00 0.04 0.14 -0.51 4.01 3.68 1zflA4 SER 2 H 0.04 -0.10 0.10 -0.55 8.46 7.95 1zflA4 SER 2 HA 0.01 0.13 0.36 -0.75 4.49 4.23 1zflA4 SER 2 HB2 0.02 0.16 -0.43 -0.04 3.95 3.66 1zflA4 SER 2 HB3 0.05 -0.06 -0.10 -0.04 3.93 3.78 1zflA4 HIS 3 H 0.12 0.08 0.13 -0.55 8.41 8.20 1zflA4 HIS 3 HA -0.01 0.10 0.41 -0.75 4.63 4.37 1zflA4 HIS 3 HB2 -0.01 -0.01 0.14 -0.04 3.26 3.34 1zflA4 HIS 3 HB3 -0.01 0.02 0.01 -0.04 3.20 3.17 1zflA4 HIS 3 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 1zflA4 HIS 3 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1zflA4 THR 4 H 0.05 -0.11 -0.26 -0.55 8.28 7.42 1zflA4 THR 4 HA -0.04 0.21 0.74 -0.75 4.39 4.54 1zflA4 THR 4 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 1zflA4 THR 4 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1zflA4 PRO 5 HA -0.04 0.06 0.38 -0.51 4.44 4.34 1zflA4 PRO 5 HB2 -0.06 -0.06 -0.00 -0.04 2.28 2.11 1zflA4 PRO 5 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 1zflA4 PRO 5 HG2 -0.08 -0.02 0.17 -0.04 2.03 2.05 1zflA4 PRO 5 HG3 -0.09 0.03 0.11 -0.04 2.03 2.04 1zflA4 PRO 5 HD2 -0.08 0.01 0.30 -0.04 3.68 3.87 1zflA4 PRO 5 HD3 -0.11 0.39 0.21 -0.04 3.65 4.10 1zflA4 ASP 6 H -0.03 0.24 0.10 -0.55 8.40 8.17 1zflA4 ASP 6 HA -0.03 -0.22 0.05 -0.75 4.63 3.68 1zflA4 ASP 6 HB2 -0.00 0.03 -0.20 -0.04 2.71 2.49 1zflA4 ASP 6 HB3 -0.03 0.20 0.00 -0.04 2.70 2.83 1zflA4 GLU 7 H -0.01 0.17 -0.51 -0.55 8.60 7.71 1zflA4 GLU 7 HA -0.01 0.21 0.83 -0.75 4.29 4.57 1zflA4 GLU 7 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1zflA4 GLU 7 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 1zflA4 GLU 7 HG2 -0.04 0.26 0.18 -0.04 2.34 2.70 1zflA4 GLU 7 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 1zflA4 SER 8 H 0.01 0.20 0.25 -0.55 8.46 8.38 1zflA4 SER 8 HA 0.16 0.18 1.19 -0.75 4.49 5.26 1zflA4 SER 8 HB2 -0.18 0.27 -0.09 -0.04 3.95 3.91 1zflA4 SER 8 HB3 -0.12 -0.07 0.06 -0.04 3.93 3.76 1zflA4 PHE 9 H 0.35 0.50 0.15 -0.55 8.34 8.79 1zflA4 PHE 9 HA 0.11 0.23 0.87 -0.75 4.62 5.08 1zflA4 PHE 9 HB2 0.05 0.09 -0.34 -0.04 3.15 2.91 1zflA4 PHE 9 HB3 0.04 0.02 -0.34 -0.04 3.06 2.73 1zflA4 PHE 9 HD2 0.01 0.09 -0.25 -0.04 7.28 7.09 1zflA4 PHE 9 HE2 -0.03 0.02 -0.18 -0.04 7.38 7.15 1zflA4 PHE 9 HZ -0.07 -0.06 -0.13 -0.04 7.32 7.01 1zflA4 LEU 10 H 0.19 0.51 0.15 -0.55 8.37 8.68 1zflA4 LEU 10 HA -0.02 0.12 0.84 -0.75 4.35 4.53 1zflA4 LEU 10 HB2 0.09 0.09 0.06 -0.04 1.64 1.84 1zflA4 LEU 10 HB3 -0.67 -0.03 0.06 -0.04 1.64 0.97 1zflA4 LEU 10 HG 0.40 -0.01 -0.16 -0.04 1.64 1.83 1zflA4 LEU 10 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 1zflA4 LEU 10 HD23 0.16 0.05 -0.52 -0.04 0.89 0.54 1zflA4 CYS 11 H -0.13 0.68 0.36 -0.55 8.50 8.87 1zflA4 CYS 11 HA -0.05 -0.11 0.45 -0.75 4.58 4.12 1zflA4 CYS 11 HB2 0.02 0.11 0.33 -0.04 2.97 3.38 1zflA4 CYS 11 HB3 -0.09 -0.09 0.10 -0.04 2.97 2.84 1zflA4 TYR 12 H 0.34 0.23 -0.08 -0.55 8.29 8.23 1zflA4 TYR 12 HA 0.12 0.11 0.66 -0.75 4.56 4.70 1zflA4 TYR 12 HB2 0.07 -0.03 0.08 -0.04 3.06 3.15 1zflA4 TYR 12 HB3 0.19 0.04 0.08 -0.04 2.98 3.24 1zflA4 TYR 12 HD2 0.09 0.02 0.01 -0.04 7.15 7.23 1zflA4 TYR 12 HE2 0.04 -0.08 0.09 -0.04 6.85 6.87 1zflA4 GLN 13 H 0.08 0.63 0.44 -0.55 8.47 9.08 1zflA4 GLN 13 HA -0.03 0.20 0.91 -0.75 4.36 4.69 1zflA4 GLN 13 HB2 -0.10 -0.21 -0.04 -0.04 2.15 1.75 1zflA4 GLN 13 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1zflA4 GLN 13 HG2 0.02 0.30 -0.35 -0.04 2.40 2.32 1zflA4 GLN 13 HG3 0.01 -0.02 -0.20 -0.04 2.39 2.14 1zflA4 GLN 13 HE21 0.07 -0.08 -0.12 -0.04 6.97 6.81 1zflA4 GLN 13 HE22 0.05 -0.09 -0.03 -0.04 7.69 7.58 1zflA4 PRO 14 HA -0.23 0.09 0.35 -0.51 4.44 4.15 1zflA4 PRO 14 HB2 -0.09 0.05 0.04 -0.04 2.28 2.23 1zflA4 PRO 14 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1zflA4 PRO 14 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1zflA4 PRO 14 HG3 -0.05 0.07 0.07 -0.04 2.03 2.07 1zflA4 PRO 14 HD2 -0.07 0.08 0.23 -0.04 3.68 3.87 1zflA4 PRO 14 HD3 -0.06 0.17 0.16 -0.04 3.65 3.89 1zflA4 ASP 15 H -0.35 -0.06 -0.92 -0.55 8.40 6.52 1zflA4 ASP 15 HA -0.27 0.05 0.48 -0.75 4.63 4.14 1zflA4 ASP 15 HB2 -0.04 -0.04 0.20 -0.04 2.71 2.79 1zflA4 ASP 15 HB3 -0.08 0.18 -0.07 -0.04 2.70 2.69 1zflA4 GLN 16 H -0.46 0.46 0.14 -0.55 8.47 8.07 1zflA4 GLN 16 HA 0.09 0.02 0.38 -0.75 4.36 4.09 1zflA4 GLN 16 HB2 -0.01 0.10 -0.43 -0.04 2.15 1.77 1zflA4 GLN 16 HB3 0.01 -0.05 -0.15 -0.04 2.02 1.79 1zflA4 GLN 16 HG2 0.06 -0.04 -0.06 -0.04 2.40 2.31 1zflA4 GLN 16 HG3 0.05 0.27 0.15 -0.04 2.39 2.83 1zflA4 GLN 16 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.88 1zflA4 GLN 16 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 1zflA4 VAL 17 H 0.07 0.85 0.29 -0.55 8.24 8.90 1zflA4 VAL 17 HA 0.08 0.13 0.85 -0.75 4.13 4.43 1zflA4 VAL 17 HB -0.09 -0.03 -0.08 -0.04 2.12 1.88 1zflA4 VAL 17 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 1zflA4 VAL 17 HG23 0.11 -0.02 -0.31 -0.04 0.95 0.69 1zflA4 CYS 18 H 0.08 0.64 0.15 -0.55 8.50 8.82 1zflA4 CYS 18 HA 0.24 0.15 1.20 -0.75 4.58 5.41 1zflA4 CYS 18 HB2 0.16 -0.04 0.03 -0.04 2.97 3.08 1zflA4 CYS 18 HB3 0.43 -0.05 0.08 -0.04 2.97 3.39 1zflA4 CYS 19 H 0.34 0.40 0.21 -0.55 8.50 8.91 1zflA4 CYS 19 HA 0.08 0.07 0.90 -0.75 4.58 4.87 1zflA4 CYS 19 HB2 -0.17 -0.05 -0.08 -0.04 2.97 2.63 1zflA4 CYS 19 HB3 -0.61 0.02 0.03 -0.04 2.97 2.38 1zflA4 PHE 20 H -0.05 0.77 0.42 -0.55 8.34 8.92 1zflA4 PHE 20 HA -0.15 -0.05 0.92 -0.75 4.62 4.58 1zflA4 PHE 20 HB2 -1.65 0.09 0.15 -0.04 3.15 1.70 1zflA4 PHE 20 HB3 -0.13 0.10 0.16 -0.04 3.06 3.14 1zflA4 PHE 20 HD2 -0.18 0.02 -0.27 -0.04 7.28 6.81 1zflA4 PHE 20 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 1zflA4 PHE 20 HZ -0.15 -0.01 -0.06 -0.04 7.32 7.06 1zflA4 ILE 21 H 0.19 0.46 0.23 -0.55 8.25 8.58 1zflA4 ILE 21 HA 0.17 0.31 1.21 -0.75 4.18 5.12 1zflA4 ILE 21 HB 0.02 0.15 0.10 -0.04 1.89 2.12 1zflA4 ILE 21 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.34 1zflA4 ILE 21 HG13 -0.05 -0.13 -0.67 -0.04 1.21 0.31 1zflA4 ILE 21 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1zflA4 ILE 21 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.75 1zflA4 CYS 22 H 0.20 0.42 0.04 -0.55 8.50 8.61 1zflA4 CYS 22 HA 0.04 0.18 0.57 -0.75 4.58 4.62 1zflA4 CYS 22 HB2 0.05 -0.38 0.13 -0.04 2.97 2.73 1zflA4 CYS 22 HB3 0.27 0.14 -0.31 -0.04 2.97 3.04 1zflA4 ARG 23 H -0.06 0.20 0.05 -0.55 8.46 8.10 1zflA4 ARG 23 HA -0.06 0.13 0.63 -0.75 4.34 4.28 1zflA4 ARG 23 HB2 -0.05 -0.05 -0.60 -0.04 1.90 1.16 1zflA4 ARG 23 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.67 1zflA4 ARG 23 HG2 -0.05 0.02 0.01 -0.04 1.67 1.61 1zflA4 ARG 23 HG3 -0.05 -0.02 -0.08 -0.04 1.67 1.48 1zflA4 ARG 23 HD2 -0.06 0.06 -0.60 -0.04 3.22 2.58 1zflA4 ARG 23 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.02 1zflA4 GLY 24 H -0.09 -0.22 0.04 -0.55 8.43 7.62 1zflA4 GLY 24 HA2 -0.17 0.03 0.17 -0.51 4.01 3.54 1zflA4 GLY 24 HA3 -0.10 0.23 0.92 -0.51 4.01 4.55 1zflA4 ALA 25 H -0.03 -0.21 0.45 -0.55 8.40 8.06 1zflA4 ALA 25 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1zflA4 ALA 25 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.43 1zflA4 ALA 26 H 0.13 0.02 -0.09 -0.55 8.40 7.91 1zflA4 ALA 26 HA 0.01 0.30 0.83 -0.75 4.34 4.72 1zflA4 ALA 26 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1zflA4 PRO 27 HA 0.00 0.26 0.45 -0.51 4.44 4.65 1zflA4 PRO 27 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 1zflA4 PRO 27 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.96 1zflA4 PRO 27 HG2 -0.02 0.02 0.11 -0.04 2.03 2.09 1zflA4 PRO 27 HG3 -0.05 0.03 0.01 -0.04 2.03 1.97 1zflA4 PRO 27 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 1zflA4 PRO 27 HD3 -0.03 0.28 -0.34 -0.04 3.65 3.52 1zflA4 LEU 28 H -0.02 0.27 0.17 -0.55 8.37 8.25 1zflA4 LEU 28 HA -0.02 0.22 0.86 -0.75 4.35 4.66 1zflA4 LEU 28 HB2 -0.03 -0.03 0.21 -0.04 1.64 1.75 1zflA4 LEU 28 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 1zflA4 LEU 28 HG -0.05 -0.03 0.05 -0.04 1.64 1.57 1zflA4 LEU 28 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.84 1zflA4 LEU 28 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.79 1zflA4 PRO 29 HA -0.02 0.08 0.46 -0.51 4.44 4.44 1zflA4 PRO 29 HB2 -0.03 -0.21 0.04 -0.04 2.28 2.04 1zflA4 PRO 29 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1zflA4 PRO 29 HG2 -0.01 0.13 -0.23 -0.04 2.03 1.88 1zflA4 PRO 29 HG3 -0.01 0.03 -0.07 -0.04 2.03 1.95 1zflA4 PRO 29 HD2 -0.01 0.27 -0.35 -0.04 3.68 3.54 1zflA4 PRO 29 HD3 -0.01 -0.01 -0.11 -0.04 3.65 3.47 1zflA4 SER 30 H -0.02 -0.02 0.09 -0.55 8.46 7.96 1zflA4 SER 30 HA -0.01 0.26 0.82 -0.75 4.49 4.80 1zflA4 SER 30 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1zflA4 SER 30 HB3 -0.01 -0.12 0.13 -0.04 3.93 3.89 1zflA4 GLU 31 H -0.02 -0.07 -0.01 -0.55 8.60 7.96 1zflA4 GLU 31 HA -0.00 0.24 0.63 -0.75 4.29 4.40 1zflA4 GLU 31 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1zflA4 GLU 31 HB3 -0.00 0.13 0.03 -0.04 1.99 2.10 1zflA4 GLU 31 HG2 -0.01 -0.16 -0.18 -0.04 2.34 1.95 1zflA4 GLU 31 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1zflA4 GLY 32 H -0.01 0.05 0.10 -0.55 8.43 8.02 1zflA4 GLY 32 HA2 -0.01 0.02 0.41 -0.51 4.01 3.93 1zflA4 GLY 32 HA3 -0.05 0.04 0.38 -0.51 4.01 3.87 1zflA4 GLU 33 H 0.07 0.30 0.14 -0.55 8.60 8.56 1zflA4 GLU 33 HA 0.10 0.22 0.63 -0.75 4.29 4.49 1zflA4 GLU 33 HB2 0.33 -0.08 0.37 -0.04 2.09 2.67 1zflA4 GLU 33 HB3 0.25 0.01 0.23 -0.04 1.99 2.44 1zflA4 GLU 33 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1zflA4 GLU 33 HG3 0.11 -0.10 -0.11 -0.04 2.34 2.20 1zflA4 CYS 34 H 0.03 -0.06 -0.28 -0.55 8.50 7.64 1zflA4 CYS 34 HA 0.03 0.04 -1.28 -0.75 4.58 2.61 1zflA4 CYS 34 HB2 0.36 0.08 -0.11 -0.04 2.97 3.26 1zflA4 CYS 34 HB3 -0.47 0.01 -0.32 -0.04 2.97 2.15 1zflA4 ASN 35 H 0.37 0.26 0.28 -0.55 8.53 8.89 1zflA4 ASN 35 HA 0.19 0.21 0.88 -0.75 4.76 5.29 1zflA4 ASN 35 HB2 0.38 0.03 0.18 -0.04 2.88 3.43 1zflA4 ASN 35 HB3 0.19 0.03 0.06 -0.04 2.79 3.03 1zflA4 ASN 35 HD21 0.15 0.31 -0.28 -0.04 7.03 7.16 1zflA4 ASN 35 HD22 0.05 -0.08 -0.04 -0.04 7.74 7.62 1zflA4 PRO 36 HA 0.15 0.02 0.40 -0.51 4.44 4.50 1zflA4 PRO 36 HB2 0.10 0.01 0.08 -0.04 2.28 2.43 1zflA4 PRO 36 HB3 0.07 0.04 0.13 -0.04 2.02 2.21 1zflA4 PRO 36 HG2 0.09 0.01 0.15 -0.04 2.03 2.24 1zflA4 PRO 36 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 1zflA4 PRO 36 HD2 0.11 0.09 0.25 -0.04 3.68 4.09 1zflA4 PRO 36 HD3 0.09 0.16 0.18 -0.04 3.65 4.04 1zflA4 HIS 37 H 0.20 0.33 0.25 -0.55 8.41 8.64 1zflA4 HIS 37 HA 0.09 0.06 0.64 -0.75 4.63 4.67 1zflA4 HIS 37 HB2 0.16 0.07 -0.10 -0.04 3.26 3.35 1zflA4 HIS 37 HB3 0.11 -0.11 0.04 -0.04 3.20 3.19 1zflA4 HIS 37 HD2 0.09 -0.03 0.04 -0.04 6.97 7.02 1zflA4 HIS 37 HE1 0.16 -0.19 -0.06 -0.04 7.75 7.61 1zflA4 PRO 38 HA -0.02 -0.04 0.47 -0.51 4.44 4.34 1zflA4 PRO 38 HB2 -0.04 -0.12 0.15 -0.04 2.28 2.23 1zflA4 PRO 38 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1zflA4 PRO 38 HG2 0.05 0.03 0.08 -0.04 2.03 2.16 1zflA4 PRO 38 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1zflA4 PRO 38 HD2 0.14 0.15 0.10 -0.04 3.68 4.03 1zflA4 PRO 38 HD3 0.07 0.07 0.09 -0.04 3.65 3.84 1zflA4 THR 39 H -0.23 0.10 -0.07 -0.55 8.28 7.53 1zflA4 THR 39 HA -0.30 0.21 0.66 -0.75 4.39 4.20 1zflA4 THR 39 HB -0.14 -0.07 0.18 -0.04 4.32 4.24 1zflA4 THR 39 HG23 -0.08 0.01 -0.24 -0.04 1.22 0.86 1zflA4 ALA 40 H -0.20 0.27 0.18 -0.55 8.40 8.11 1zflA4 ALA 40 HA 0.03 0.15 0.41 -0.75 4.34 4.17 1zflA4 ALA 40 HB3 -0.19 -0.06 -0.11 -0.04 1.41 1.01 1zflA4 PRO 41 HA 0.03 0.16 0.54 -0.51 4.44 4.66 1zflA4 PRO 41 HB2 0.11 0.06 0.14 -0.04 2.28 2.56 1zflA4 PRO 41 HB3 0.08 0.05 0.10 -0.04 2.02 2.20 1zflA4 PRO 41 HG2 0.25 0.06 -0.04 -0.04 2.03 2.26 1zflA4 PRO 41 HG3 0.14 0.07 0.05 -0.04 2.03 2.25 1zflA4 PRO 41 HD2 0.39 0.10 0.17 -0.04 3.68 4.30 1zflA4 PRO 41 HD3 0.16 0.17 0.18 -0.04 3.65 4.11 1zflA4 TRP 42 H -0.08 -0.09 -0.50 -0.55 7.97 6.76 1zflA4 TRP 42 HA 0.02 0.23 0.85 -0.75 4.62 4.96 1zflA4 TRP 42 HB2 0.02 0.07 -0.04 -0.04 3.23 3.24 1zflA4 TRP 42 HB3 0.03 0.04 -0.16 -0.04 3.23 3.09 1zflA4 TRP 42 HD1 0.07 -0.02 -0.04 -0.04 7.22 7.20 1zflA4 TRP 42 HE1 0.13 0.06 -0.07 -0.04 10.20 10.27 1zflA4 TRP 42 HE3 0.02 0.02 -0.40 -0.04 7.59 7.19 1zflA4 TRP 42 HZ2 0.01 0.01 -0.18 -0.04 7.44 7.24 1zflA4 TRP 42 HZ3 0.02 -0.01 -0.43 -0.04 7.13 6.67 1zflA4 TRP 42 HH2 -0.00 -0.10 -0.26 -0.04 7.19 6.78 1zflA4 CYS 43 H -1.12 -0.04 -0.09 -0.55 8.50 6.70 1zflA4 CYS 43 HA -1.07 0.06 0.18 -0.75 4.58 3.00 1zflA4 CYS 43 HB2 -0.52 -0.05 -0.01 -0.04 2.97 2.36 1zflA4 CYS 43 HB3 -0.45 0.13 -0.13 -0.04 2.97 2.49 1zflA4 ARG 44 H -0.18 -0.07 -0.44 -0.55 8.46 7.21 1zflA4 ARG 44 HA -0.07 0.46 0.91 -0.75 4.34 4.89 1zflA4 ARG 44 HB2 -0.09 -0.06 -0.01 -0.04 1.90 1.70 1zflA4 ARG 44 HB3 -0.04 -0.00 -0.11 -0.04 1.80 1.60 1zflA4 ARG 44 HG2 -0.07 0.21 0.02 -0.04 1.67 1.80 1zflA4 ARG 44 HG3 -0.08 -0.03 -0.07 -0.04 1.67 1.45 1zflA4 ARG 44 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1zflA4 ARG 44 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1zflA4 GLU 45 H -0.01 -0.14 -0.35 -0.55 8.60 7.56 1zflA4 GLU 45 HA 0.03 0.00 0.28 -0.75 4.29 3.85 1zflA4 GLU 45 HB2 0.10 0.25 0.15 -0.04 2.09 2.55 1zflA4 GLU 45 HB3 0.14 0.03 0.09 -0.04 1.99 2.21 1zflA4 GLU 45 HG2 0.06 -0.00 -0.12 -0.04 2.34 2.24 1zflA4 GLU 45 HG3 0.06 -0.03 0.10 -0.04 2.34 2.43 1zflA4 GLY 46 H 0.05 0.08 -0.55 -0.55 8.43 7.47 1zflA4 GLY 46 HA2 0.02 0.12 0.58 -0.51 4.01 4.22 1zflA4 GLY 46 HA3 0.03 -0.05 0.32 -0.51 4.01 3.80 1zflA4 ALA 47 H 0.02 0.26 -0.01 -0.55 8.40 8.13 1zflA4 ALA 47 HA 0.00 -0.01 0.81 -0.75 4.34 4.40 1zflA4 ALA 47 HB3 0.07 0.08 0.09 -0.04 1.41 1.61 1zflA4 VAL 48 H 0.02 0.05 0.11 -0.55 8.24 7.87 1zflA4 VAL 48 HA 0.01 0.15 0.66 -0.75 4.13 4.19 1zflA4 VAL 48 HB 0.04 -0.09 0.23 -0.04 2.12 2.25 1zflA4 VAL 48 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 1zflA4 VAL 48 HG23 0.00 0.01 0.01 -0.04 0.95 0.94 1zflA4 GLU 49 H 0.11 0.17 0.13 -0.55 8.60 8.47 1zflA4 GLU 49 HA 0.17 -0.02 0.18 -0.75 4.29 3.86 1zflA4 GLU 49 HB2 0.04 -0.01 -0.40 -0.04 2.09 1.68 1zflA4 GLU 49 HB3 0.04 -0.07 -0.07 -0.04 1.99 1.85 1zflA4 GLU 49 HG2 -0.05 -0.60 0.05 -0.04 2.34 1.71 1zflA4 GLU 49 HG3 -0.03 0.05 -0.48 -0.04 2.34 1.84 1zflA4 TRP 50 H -0.05 0.11 -0.04 -0.55 7.97 7.45 1zflA4 TRP 50 HA -0.02 0.08 0.50 -0.75 4.62 4.42 1zflA4 TRP 50 HB2 -0.02 0.01 0.10 -0.04 3.23 3.28 1zflA4 TRP 50 HB3 -0.02 0.15 -0.01 -0.04 3.23 3.31 1zflA4 TRP 50 HD1 -0.07 -0.15 -0.37 -0.04 7.22 6.59 1zflA4 TRP 50 HE1 -0.07 -0.02 -0.11 -0.04 10.20 9.96 1zflA4 TRP 50 HE3 -0.01 0.01 0.02 -0.04 7.59 7.57 1zflA4 TRP 50 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.32 1zflA4 TRP 50 HZ3 -0.00 0.00 0.00 -0.04 7.13 7.09 1zflA4 TRP 50 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 1zflA4 VAL 51 H 0.02 0.17 0.02 -0.55 8.24 7.90 1zflA4 VAL 51 HA -0.06 0.05 0.37 -0.75 4.13 3.74 1zflA4 VAL 51 HB -0.44 0.27 0.50 -0.04 2.12 2.41 1zflA4 VAL 51 HG13 -0.36 -0.05 -0.22 -0.04 0.97 0.30 1zflA4 VAL 51 HG23 -0.11 0.04 -0.04 -0.04 0.95 0.79 1zflA4 PRO 52 HA 0.04 0.05 0.37 -0.51 4.44 4.40 1zflA4 PRO 52 HB2 -0.05 0.11 -0.08 -0.04 2.28 2.22 1zflA4 PRO 52 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1zflA4 PRO 52 HG2 -0.04 0.04 -0.02 -0.04 2.03 1.97 1zflA4 PRO 52 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1zflA4 PRO 52 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 1zflA4 PRO 52 HD3 -0.00 0.12 0.14 -0.04 3.65 3.87 1zflA4 TYR 53 H 0.14 0.13 0.16 -0.55 8.29 8.17 1zflA4 TYR 53 HA 0.05 0.05 0.59 -0.75 4.56 4.49 1zflA4 TYR 53 HB2 0.03 -0.11 -0.12 -0.04 3.06 2.82 1zflA4 TYR 53 HB3 0.02 0.09 0.18 -0.04 2.98 3.22 1zflA4 TYR 53 HD2 0.02 -0.25 -0.13 -0.04 7.15 6.74 1zflA4 TYR 53 HE2 -0.00 -0.03 -0.11 -0.04 6.85 6.67 1zflA4 SER 54 H 0.13 0.15 0.04 -0.55 8.46 8.22 1zflA4 SER 54 HA -0.26 0.27 0.71 -0.75 4.49 4.46 1zflA4 SER 54 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1zflA4 SER 54 HB3 -0.06 0.03 0.08 -0.04 3.93 3.94 1zflA4 THR 55 H 0.29 -0.11 -0.12 -0.55 8.28 7.80 1zflA4 THR 55 HA 0.05 0.22 0.37 -0.75 4.39 4.27 1zflA4 THR 55 HB -0.04 0.10 -0.07 -0.04 4.32 4.26 1zflA4 THR 55 HG23 0.19 0.03 -0.30 -0.04 1.22 1.10 1zflA4 GLY 56 H 0.29 -0.06 0.11 -0.55 8.43 8.22 1zflA4 GLY 56 HA2 0.01 0.14 0.50 -0.51 4.01 4.15 1zflA4 GLY 56 HA3 -0.02 -0.21 0.48 -0.51 4.01 3.75 1zflA4 GLN 57 H 0.15 -0.05 0.23 -0.55 8.47 8.25 1zflA4 GLN 57 HA -0.12 0.16 0.74 -0.75 4.36 4.38 1zflA4 GLN 57 HB2 -0.03 -0.09 -0.10 -0.04 2.15 1.89 1zflA4 GLN 57 HB3 0.04 0.41 0.31 -0.04 2.02 2.74 1zflA4 GLN 57 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.33 1zflA4 GLN 57 HG3 -0.05 0.06 0.07 -0.04 2.39 2.43 1zflA4 GLN 57 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1zflA4 GLN 57 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.54 1zflA4 CYS 58 H 0.15 0.55 0.40 -0.55 8.50 9.05 1zflA4 CYS 58 HA 0.12 0.05 0.38 -0.75 4.58 4.38 1zflA4 CYS 58 HB2 0.05 0.09 -0.42 -0.04 2.97 2.65 1zflA4 CYS 58 HB3 0.01 0.14 0.10 -0.04 2.97 3.19 1zflA4 ARG 59 H -0.10 0.11 0.14 -0.55 8.46 8.06 1zflA4 ARG 59 HA -0.31 -0.01 1.04 -0.75 4.34 4.30 1zflA4 ARG 59 HB2 -0.66 0.02 0.04 -0.04 1.90 1.26 1zflA4 ARG 59 HB3 -0.46 -0.04 0.18 -0.04 1.80 1.44 1zflA4 ARG 59 HG2 -1.39 0.25 0.17 -0.04 1.67 0.66 1zflA4 ARG 59 HG3 -3.15 -0.01 -0.02 -0.04 1.67 -1.56 1zflA4 ARG 59 HD2 -0.39 -0.10 0.04 -0.04 3.22 2.73 1zflA4 ARG 59 HD3 -0.48 0.29 0.02 -0.04 3.22 3.00 1zflA4 THR 60 H -0.30 -0.01 0.26 -0.55 8.28 7.69 1zflA4 THR 60 HA -0.05 0.47 0.49 -0.75 4.39 4.55 1zflA4 THR 60 HB -0.11 0.07 -0.33 -0.04 4.32 3.90 1zflA4 THR 60 HG23 -0.25 -0.09 -0.32 -0.04 1.22 0.52 1zflA4 THR 61 H -0.12 0.29 0.35 -0.55 8.28 8.26 1zflA4 THR 61 HA 0.21 -0.04 0.34 -0.75 4.39 4.15 1zflA4 THR 61 HB 0.10 0.22 0.36 -0.04 4.32 4.96 1zflA4 THR 61 HG23 -0.03 -0.04 -0.29 -0.04 1.22 0.82 1zflA4 CYS 62 H 0.24 0.23 0.21 -0.55 8.50 8.64 1zflA4 CYS 62 HA 0.25 0.12 1.09 -0.75 4.58 5.28 1zflA4 CYS 62 HB2 0.26 -0.06 -0.04 -0.04 2.97 3.09 1zflA4 CYS 62 HB3 0.17 0.02 -0.04 -0.04 2.97 3.09 1zflA4 ILE 63 H 0.09 0.62 0.42 -0.55 8.25 8.83 1zflA4 ILE 63 HA -0.00 0.09 0.67 -0.75 4.18 4.18 1zflA4 ILE 63 HB -0.23 0.01 0.11 -0.04 1.89 1.74 1zflA4 ILE 63 HG12 -0.19 0.07 0.10 -0.04 1.49 1.43 1zflA4 ILE 63 HG13 -0.26 0.35 -0.18 -0.04 1.21 1.08 1zflA4 ILE 63 HG23 -0.26 -0.01 -0.37 -0.04 0.93 0.25 1zflA4 ILE 63 HD13 -1.27 -0.05 -0.15 -0.04 0.88 -0.62 1zflA4 PRO 64 HA 0.04 0.06 0.47 -0.51 4.44 4.51 1zflA4 PRO 64 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1zflA4 PRO 64 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1zflA4 PRO 64 HG2 -0.05 0.11 -0.00 -0.04 2.03 2.04 1zflA4 PRO 64 HG3 -0.02 0.04 0.06 -0.04 2.03 2.06 1zflA4 PRO 64 HD2 -0.08 0.13 0.22 -0.04 3.68 3.91 1zflA4 PRO 64 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 1zflA4 TYR 65 H 0.14 0.11 -0.01 -0.55 8.29 7.97 1zflA4 TYR 65 HA -0.04 0.24 0.48 -0.75 4.56 4.49 1zflA4 TYR 65 HB2 -0.00 -0.02 -0.33 -0.04 3.06 2.67 1zflA4 TYR 65 HB3 -0.01 -0.10 0.13 -0.04 2.98 2.95 1zflA4 TYR 65 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.99 1zflA4 TYR 65 HE2 0.08 -0.03 0.02 -0.04 6.85 6.87 1zflA4 VAL 66 H -0.05 0.17 0.06 -0.55 8.24 7.87 1zflA4 VAL 66 HA -0.13 0.19 0.51 -0.75 4.13 3.94 1zflA4 VAL 66 HB -0.29 0.01 0.06 -0.04 2.12 1.86 1zflA4 VAL 66 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.90 1zflA4 VAL 66 HG23 -0.08 0.02 0.09 -0.04 0.95 0.94 1zflA4 GLU 67 H 0.06 -0.07 -0.62 -0.55 8.60 7.43 1zflA4 GLU 67 HA 0.02 0.09 0.14 -0.75 4.29 3.79 1zflA4 GLU 67 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 1zflA4 GLU 67 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 1zflA4 GLU 67 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1zflA4 GLU 67 HG3 0.01 0.04 0.02 -0.04 2.34 2.37