============================================================================= 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 -11.974 -9.182 -4.783 -99.200 -91.000 PHE 9 1.000 -0.587 3.687 -3.825 -99.200 -91.000 TYR 12 0.840 9.583 4.549 -2.094 -99.200 -91.000 PHE 20 1.000 -1.184 4.480 1.598 -99.200 -91.000 HIS 37 0.900 7.332 -2.941 -3.544 -99.200 -91.000 TRP 42 1.040 7.088 -3.633 3.733 -99.200 -91.000 TRP6 42 1.020 5.758 -1.702 3.997 -99.200 -91.000 TRP 50 1.040 -9.702 -4.338 8.472 -99.200 -91.000 TRP6 50 1.020 -9.760 -6.367 9.676 -99.200 -91.000 TYR 53 0.840 -11.745 0.089 -3.974 -99.200 -91.000 TYR 65 0.840 13.200 4.847 4.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA6 GLY 1 HA2 0.05 -0.04 0.20 -0.51 4.01 3.71 1zflA6 GLY 1 HA3 0.03 -0.10 0.18 -0.51 4.01 3.61 1zflA6 SER 2 H 0.01 0.06 0.07 -0.55 8.46 8.05 1zflA6 SER 2 HA -0.10 0.06 0.43 -0.75 4.49 4.12 1zflA6 SER 2 HB2 -0.08 -0.10 0.06 -0.04 3.95 3.78 1zflA6 SER 2 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 1zflA6 HIS 3 H -0.30 -0.03 0.08 -0.55 8.41 7.62 1zflA6 HIS 3 HA 0.01 0.11 0.47 -0.75 4.63 4.47 1zflA6 HIS 3 HB2 0.03 -0.03 0.01 -0.04 3.26 3.22 1zflA6 HIS 3 HB3 0.02 0.24 -0.08 -0.04 3.20 3.33 1zflA6 HIS 3 HD2 0.02 0.33 -0.17 -0.04 6.97 7.10 1zflA6 HIS 3 HE1 0.06 0.02 0.04 -0.04 7.75 7.83 1zflA6 THR 4 H -0.68 0.10 0.07 -0.55 8.28 7.22 1zflA6 THR 4 HA -0.01 0.20 0.61 -0.75 4.39 4.44 1zflA6 THR 4 HB 0.17 -0.07 0.11 -0.04 4.32 4.49 1zflA6 THR 4 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 1zflA6 PRO 5 HA -0.09 0.07 0.43 -0.51 4.44 4.34 1zflA6 PRO 5 HB2 -0.05 0.07 0.14 -0.04 2.28 2.40 1zflA6 PRO 5 HB3 -0.06 -0.00 0.10 -0.04 2.02 2.02 1zflA6 PRO 5 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 1zflA6 PRO 5 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 1zflA6 PRO 5 HD2 -0.03 0.15 0.12 -0.04 3.68 3.87 1zflA6 PRO 5 HD3 -0.06 0.07 0.02 -0.04 3.65 3.65 1zflA6 ASP 6 H -0.04 0.35 0.34 -0.55 8.40 8.50 1zflA6 ASP 6 HA -0.04 -0.06 0.03 -0.75 4.63 3.80 1zflA6 ASP 6 HB2 0.00 0.01 -0.27 -0.04 2.71 2.41 1zflA6 ASP 6 HB3 -0.01 -0.11 0.02 -0.04 2.70 2.56 1zflA6 GLU 7 H -0.03 0.51 0.11 -0.55 8.60 8.65 1zflA6 GLU 7 HA -0.03 0.16 0.75 -0.75 4.29 4.41 1zflA6 GLU 7 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 1zflA6 GLU 7 HB3 -0.02 -0.05 0.23 -0.04 1.99 2.10 1zflA6 GLU 7 HG2 -0.04 0.22 0.32 -0.04 2.34 2.79 1zflA6 GLU 7 HG3 -0.04 -0.04 0.11 -0.04 2.34 2.32 1zflA6 SER 8 H 0.01 0.12 0.29 -0.55 8.46 8.33 1zflA6 SER 8 HA 0.14 0.14 1.10 -0.75 4.49 5.13 1zflA6 SER 8 HB2 -0.19 0.25 -0.10 -0.04 3.95 3.87 1zflA6 SER 8 HB3 -0.14 -0.10 0.04 -0.04 3.93 3.69 1zflA6 PHE 9 H 0.21 0.59 0.33 -0.55 8.34 8.91 1zflA6 PHE 9 HA 0.09 0.21 0.90 -0.75 4.62 5.07 1zflA6 PHE 9 HB2 0.07 0.03 -0.22 -0.04 3.15 2.99 1zflA6 PHE 9 HB3 0.04 0.01 -0.24 -0.04 3.06 2.83 1zflA6 PHE 9 HD2 0.04 0.01 -0.15 -0.04 7.28 7.13 1zflA6 PHE 9 HE2 -0.06 -0.05 -0.26 -0.04 7.38 6.97 1zflA6 PHE 9 HZ -0.25 0.01 -0.24 -0.04 7.32 6.80 1zflA6 LEU 10 H 0.15 0.51 0.16 -0.55 8.37 8.64 1zflA6 LEU 10 HA -0.09 0.16 0.82 -0.75 4.35 4.48 1zflA6 LEU 10 HB2 -0.03 0.09 0.08 -0.04 1.64 1.74 1zflA6 LEU 10 HB3 -0.70 -0.03 0.01 -0.04 1.64 0.88 1zflA6 LEU 10 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 1zflA6 LEU 10 HD13 0.20 0.01 -0.08 -0.04 0.93 1.01 1zflA6 LEU 10 HD23 0.21 0.01 -0.41 -0.04 0.89 0.66 1zflA6 CYS 11 H -0.01 0.69 0.22 -0.55 8.50 8.86 1zflA6 CYS 11 HA 0.12 -0.09 0.38 -0.75 4.58 4.23 1zflA6 CYS 11 HB2 0.17 0.09 0.29 -0.04 2.97 3.48 1zflA6 CYS 11 HB3 0.12 -0.04 0.05 -0.04 2.97 3.05 1zflA6 TYR 12 H 0.36 0.19 -0.12 -0.55 8.29 8.18 1zflA6 TYR 12 HA 0.12 0.11 0.61 -0.75 4.56 4.65 1zflA6 TYR 12 HB2 0.09 -0.03 0.07 -0.04 3.06 3.15 1zflA6 TYR 12 HB3 0.15 0.04 0.06 -0.04 2.98 3.19 1zflA6 TYR 12 HD2 0.11 0.02 -0.01 -0.04 7.15 7.22 1zflA6 TYR 12 HE2 0.05 -0.08 0.09 -0.04 6.85 6.87 1zflA6 GLN 13 H 0.10 0.52 0.41 -0.55 8.47 8.96 1zflA6 GLN 13 HA 0.06 0.21 0.88 -0.75 4.36 4.75 1zflA6 GLN 13 HB2 -0.06 -0.18 -0.02 -0.04 2.15 1.85 1zflA6 GLN 13 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1zflA6 GLN 13 HG2 -0.03 0.38 -0.15 -0.04 2.40 2.56 1zflA6 GLN 13 HG3 -0.03 -0.05 -0.19 -0.04 2.39 2.08 1zflA6 GLN 13 HE21 0.07 0.11 -0.21 -0.04 6.97 6.90 1zflA6 GLN 13 HE22 0.09 -0.20 -0.21 -0.04 7.69 7.33 1zflA6 PRO 14 HA 0.01 0.07 0.34 -0.51 4.44 4.35 1zflA6 PRO 14 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 1zflA6 PRO 14 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1zflA6 PRO 14 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1zflA6 PRO 14 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1zflA6 PRO 14 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 1zflA6 PRO 14 HD3 0.02 0.16 0.16 -0.04 3.65 3.96 1zflA6 ASP 15 H -0.18 -0.08 -0.82 -0.55 8.40 6.77 1zflA6 ASP 15 HA -0.38 0.10 0.49 -0.75 4.63 4.08 1zflA6 ASP 15 HB2 -0.09 0.04 -0.43 -0.04 2.71 2.19 1zflA6 ASP 15 HB3 -0.13 -0.04 0.02 -0.04 2.70 2.51 1zflA6 GLN 16 H -0.52 0.40 0.19 -0.55 8.47 8.00 1zflA6 GLN 16 HA -0.43 0.19 0.50 -0.75 4.36 3.87 1zflA6 GLN 16 HB2 -0.17 0.08 0.24 -0.04 2.15 2.26 1zflA6 GLN 16 HB3 -0.17 -0.05 -0.49 -0.04 2.02 1.27 1zflA6 GLN 16 HG2 -0.09 -0.04 -0.37 -0.04 2.40 1.86 1zflA6 GLN 16 HG3 -0.10 -0.17 -0.07 -0.04 2.39 2.00 1zflA6 GLN 16 HE21 -0.03 -0.03 -0.14 -0.04 6.97 6.73 1zflA6 GLN 16 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.56 1zflA6 VAL 17 H -0.14 0.15 0.09 -0.55 8.24 7.79 1zflA6 VAL 17 HA -0.00 0.25 0.88 -0.75 4.13 4.50 1zflA6 VAL 17 HB 0.09 0.01 -0.33 -0.04 2.12 1.85 1zflA6 VAL 17 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 1zflA6 VAL 17 HG23 -0.03 -0.04 -0.64 -0.04 0.95 0.20 1zflA6 CYS 18 H 0.02 0.69 0.14 -0.55 8.50 8.80 1zflA6 CYS 18 HA -0.06 0.16 1.04 -0.75 4.58 4.97 1zflA6 CYS 18 HB2 0.07 0.02 0.09 -0.04 2.97 3.12 1zflA6 CYS 18 HB3 0.24 -0.03 0.07 -0.04 2.97 3.21 1zflA6 CYS 19 H -0.00 0.73 0.35 -0.55 8.50 9.04 1zflA6 CYS 19 HA -0.19 0.20 1.05 -0.75 4.58 4.89 1zflA6 CYS 19 HB2 -0.19 -0.03 -0.05 -0.04 2.97 2.66 1zflA6 CYS 19 HB3 -0.55 -0.01 0.14 -0.04 2.97 2.50 1zflA6 PHE 20 H -0.26 0.59 0.40 -0.55 8.34 8.51 1zflA6 PHE 20 HA -0.14 0.22 1.00 -0.75 4.62 4.94 1zflA6 PHE 20 HB2 -0.90 0.02 -0.00 -0.04 3.15 2.23 1zflA6 PHE 20 HB3 -0.05 -0.06 -0.03 -0.04 3.06 2.88 1zflA6 PHE 20 HD2 -0.36 0.05 -0.09 -0.04 7.28 6.83 1zflA6 PHE 20 HE2 -0.08 0.01 -0.12 -0.04 7.38 7.15 1zflA6 PHE 20 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.11 1zflA6 ILE 21 H 0.13 0.10 0.23 -0.55 8.25 8.16 1zflA6 ILE 21 HA 0.11 0.36 1.29 -0.75 4.18 5.19 1zflA6 ILE 21 HB 0.01 -0.24 0.29 -0.04 1.89 1.91 1zflA6 ILE 21 HG12 -0.11 0.09 -0.10 -0.04 1.49 1.33 1zflA6 ILE 21 HG13 -0.12 -0.04 -0.33 -0.04 1.21 0.68 1zflA6 ILE 21 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1zflA6 ILE 21 HD13 -0.13 0.05 -0.17 -0.04 0.88 0.58 1zflA6 CYS 22 H 0.11 0.53 0.15 -0.55 8.50 8.74 1zflA6 CYS 22 HA -0.02 0.10 0.65 -0.75 4.58 4.56 1zflA6 CYS 22 HB2 -0.17 -0.10 0.18 -0.04 2.97 2.84 1zflA6 CYS 22 HB3 0.11 -0.01 -0.15 -0.04 2.97 2.87 1zflA6 ARG 23 H -0.19 0.10 0.16 -0.55 8.46 7.98 1zflA6 ARG 23 HA -0.07 0.16 0.95 -0.75 4.34 4.63 1zflA6 ARG 23 HB2 -0.05 -0.04 -0.32 -0.04 1.90 1.46 1zflA6 ARG 23 HB3 -0.08 0.02 -0.11 -0.04 1.80 1.59 1zflA6 ARG 23 HG2 -0.05 0.08 0.03 -0.04 1.67 1.70 1zflA6 ARG 23 HG3 -0.04 -0.06 -0.39 -0.04 1.67 1.14 1zflA6 ARG 23 HD2 -0.05 0.01 -0.25 -0.04 3.22 2.88 1zflA6 ARG 23 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1zflA6 GLY 24 H -0.26 -0.16 0.07 -0.55 8.43 7.53 1zflA6 GLY 24 HA2 -0.13 0.13 0.30 -0.51 4.01 3.80 1zflA6 GLY 24 HA3 -0.10 0.07 0.40 -0.51 4.01 3.87 1zflA6 ALA 25 H -0.28 -0.05 0.03 -0.55 8.40 7.56 1zflA6 ALA 25 HA -0.21 0.04 0.27 -0.75 4.34 3.69 1zflA6 ALA 25 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1zflA6 ALA 26 H 0.12 0.03 0.05 -0.55 8.40 8.05 1zflA6 ALA 26 HA 0.02 0.16 0.69 -0.75 4.34 4.46 1zflA6 ALA 26 HB3 0.06 -0.01 0.09 -0.04 1.41 1.50 1zflA6 PRO 27 HA -0.01 0.03 0.39 -0.51 4.44 4.33 1zflA6 PRO 27 HB2 -0.02 0.02 -0.08 -0.04 2.28 2.16 1zflA6 PRO 27 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1zflA6 PRO 27 HG2 0.04 -0.07 0.13 -0.04 2.03 2.09 1zflA6 PRO 27 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1zflA6 PRO 27 HD2 0.08 -0.22 0.43 -0.04 3.68 3.93 1zflA6 PRO 27 HD3 0.05 0.17 0.28 -0.04 3.65 4.11 1zflA6 LEU 28 H -0.03 0.14 0.14 -0.55 8.37 8.07 1zflA6 LEU 28 HA -0.24 0.16 0.62 -0.75 4.35 4.14 1zflA6 LEU 28 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.41 1zflA6 LEU 28 HB3 -0.10 0.08 -0.03 -0.04 1.64 1.54 1zflA6 LEU 28 HG -0.27 -0.02 -0.01 -0.04 1.64 1.31 1zflA6 LEU 28 HD13 -0.10 0.05 -0.31 -0.04 0.93 0.53 1zflA6 LEU 28 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1zflA6 PRO 29 HA 0.17 -0.11 0.32 -0.51 4.44 4.31 1zflA6 PRO 29 HB2 0.04 0.03 0.11 -0.04 2.28 2.42 1zflA6 PRO 29 HB3 0.17 0.19 0.04 -0.04 2.02 2.37 1zflA6 PRO 29 HG2 -0.06 0.06 0.01 -0.04 2.03 1.99 1zflA6 PRO 29 HG3 0.06 -0.02 -0.06 -0.04 2.03 1.97 1zflA6 PRO 29 HD2 -0.17 0.13 0.12 -0.04 3.68 3.72 1zflA6 PRO 29 HD3 -0.55 0.13 0.10 -0.04 3.65 3.28 1zflA6 SER 30 H 0.06 -0.07 0.22 -0.55 8.46 8.13 1zflA6 SER 30 HA 0.03 0.17 0.63 -0.75 4.49 4.57 1zflA6 SER 30 HB2 0.01 0.12 -0.32 -0.04 3.95 3.72 1zflA6 SER 30 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1zflA6 GLU 31 H 0.02 0.13 0.16 -0.55 8.60 8.36 1zflA6 GLU 31 HA 0.03 0.21 0.71 -0.75 4.29 4.49 1zflA6 GLU 31 HB2 0.03 0.02 0.23 -0.04 2.09 2.32 1zflA6 GLU 31 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 1zflA6 GLU 31 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1zflA6 GLU 31 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1zflA6 GLY 32 H 0.06 0.28 -0.58 -0.55 8.43 7.65 1zflA6 GLY 32 HA2 0.08 0.16 0.36 -0.51 4.01 4.09 1zflA6 GLY 32 HA3 0.09 -0.01 0.33 -0.51 4.01 3.91 1zflA6 GLU 33 H 0.15 0.43 0.11 -0.55 8.60 8.75 1zflA6 GLU 33 HA 0.16 0.19 0.54 -0.75 4.29 4.42 1zflA6 GLU 33 HB2 0.39 -0.07 0.35 -0.04 2.09 2.71 1zflA6 GLU 33 HB3 0.30 0.02 0.22 -0.04 1.99 2.49 1zflA6 GLU 33 HG2 0.13 0.11 0.07 -0.04 2.34 2.61 1zflA6 GLU 33 HG3 0.14 -0.08 -0.09 -0.04 2.34 2.27 1zflA6 CYS 34 H 0.18 -0.07 -0.55 -0.55 8.50 7.50 1zflA6 CYS 34 HA 0.15 0.05 -1.11 -0.75 4.58 2.92 1zflA6 CYS 34 HB2 0.45 0.05 -0.10 -0.04 2.97 3.33 1zflA6 CYS 34 HB3 0.22 0.03 -0.31 -0.04 2.97 2.87 1zflA6 ASN 35 H 0.38 0.27 0.23 -0.55 8.53 8.87 1zflA6 ASN 35 HA 0.20 0.21 0.92 -0.75 4.76 5.33 1zflA6 ASN 35 HB2 0.42 -0.04 0.09 -0.04 2.88 3.31 1zflA6 ASN 35 HB3 0.16 0.00 0.15 -0.04 2.79 3.06 1zflA6 ASN 35 HD21 -0.33 -0.06 0.06 -0.04 7.03 6.66 1zflA6 ASN 35 HD22 -0.22 -0.07 0.07 -0.04 7.74 7.48 1zflA6 PRO 36 HA 0.14 0.01 0.42 -0.51 4.44 4.50 1zflA6 PRO 36 HB2 0.09 0.01 0.18 -0.04 2.28 2.51 1zflA6 PRO 36 HB3 0.07 0.03 0.12 -0.04 2.02 2.19 1zflA6 PRO 36 HG2 0.06 0.02 0.13 -0.04 2.03 2.20 1zflA6 PRO 36 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 1zflA6 PRO 36 HD2 0.10 0.09 0.23 -0.04 3.68 4.07 1zflA6 PRO 36 HD3 0.11 0.18 0.24 -0.04 3.65 4.14 1zflA6 HIS 37 H 0.18 0.31 0.29 -0.55 8.41 8.65 1zflA6 HIS 37 HA 0.06 0.07 0.68 -0.75 4.63 4.69 1zflA6 HIS 37 HB2 0.11 0.06 -0.13 -0.04 3.26 3.26 1zflA6 HIS 37 HB3 0.04 -0.11 0.06 -0.04 3.20 3.14 1zflA6 HIS 37 HD2 -0.10 -0.13 -0.11 -0.04 6.97 6.59 1zflA6 HIS 37 HE1 0.03 -0.11 0.05 -0.04 7.75 7.68 1zflA6 PRO 38 HA -0.05 -0.05 0.49 -0.51 4.44 4.32 1zflA6 PRO 38 HB2 -0.11 -0.12 0.15 -0.04 2.28 2.17 1zflA6 PRO 38 HB3 -0.05 0.04 0.12 -0.04 2.02 2.08 1zflA6 PRO 38 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1zflA6 PRO 38 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1zflA6 PRO 38 HD2 0.10 0.16 0.11 -0.04 3.68 4.02 1zflA6 PRO 38 HD3 0.05 0.07 0.08 -0.04 3.65 3.80 1zflA6 THR 39 H -0.34 0.09 -0.09 -0.55 8.28 7.39 1zflA6 THR 39 HA -0.31 0.21 0.68 -0.75 4.39 4.22 1zflA6 THR 39 HB -0.16 -0.01 0.04 -0.04 4.32 4.15 1zflA6 THR 39 HG23 -0.15 0.03 0.05 -0.04 1.22 1.11 1zflA6 ALA 40 H -0.24 0.26 0.16 -0.55 8.40 8.04 1zflA6 ALA 40 HA -0.06 0.16 0.39 -0.75 4.34 4.07 1zflA6 ALA 40 HB3 -0.30 -0.06 -0.09 -0.04 1.41 0.92 1zflA6 PRO 41 HA 0.02 0.15 0.51 -0.51 4.44 4.61 1zflA6 PRO 41 HB2 0.11 0.07 0.07 -0.04 2.28 2.50 1zflA6 PRO 41 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1zflA6 PRO 41 HG2 0.32 0.09 -0.02 -0.04 2.03 2.37 1zflA6 PRO 41 HG3 0.15 0.08 0.05 -0.04 2.03 2.27 1zflA6 PRO 41 HD2 0.24 0.10 0.20 -0.04 3.68 4.19 1zflA6 PRO 41 HD3 0.12 0.18 0.18 -0.04 3.65 4.09 1zflA6 TRP 42 H -0.16 -0.06 -0.31 -0.55 7.97 6.88 1zflA6 TRP 42 HA -0.03 0.24 0.83 -0.75 4.62 4.91 1zflA6 TRP 42 HB2 -0.03 0.04 -0.05 -0.04 3.23 3.15 1zflA6 TRP 42 HB3 -0.01 0.08 -0.15 -0.04 3.23 3.11 1zflA6 TRP 42 HD1 0.02 -0.02 -0.02 -0.04 7.22 7.16 1zflA6 TRP 42 HE1 0.03 0.05 -0.02 -0.04 10.20 10.21 1zflA6 TRP 42 HE3 -0.07 -0.03 -0.36 -0.04 7.59 7.09 1zflA6 TRP 42 HZ2 -0.06 -0.01 -0.13 -0.04 7.44 7.20 1zflA6 TRP 42 HZ3 -0.13 0.04 -0.16 -0.04 7.13 6.84 1zflA6 TRP 42 HH2 -0.13 -0.07 -0.20 -0.04 7.19 6.74 1zflA6 CYS 43 H -1.34 0.00 -0.07 -0.55 8.50 6.55 1zflA6 CYS 43 HA -1.02 0.06 0.23 -0.75 4.58 3.11 1zflA6 CYS 43 HB2 -0.63 -0.10 -0.08 -0.04 2.97 2.12 1zflA6 CYS 43 HB3 -0.50 0.11 -0.15 -0.04 2.97 2.39 1zflA6 ARG 44 H -0.23 -0.02 -0.56 -0.55 8.46 7.10 1zflA6 ARG 44 HA -0.12 0.19 0.77 -0.75 4.34 4.43 1zflA6 ARG 44 HB2 -0.07 0.04 -0.06 -0.04 1.90 1.77 1zflA6 ARG 44 HB3 -0.12 0.02 -0.08 -0.04 1.80 1.57 1zflA6 ARG 44 HG2 -0.13 -0.04 0.01 -0.04 1.67 1.47 1zflA6 ARG 44 HG3 -0.10 -0.12 -0.06 -0.04 1.67 1.35 1zflA6 ARG 44 HD2 -0.04 0.03 -0.21 -0.04 3.22 2.96 1zflA6 ARG 44 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.05 1zflA6 GLU 45 H -0.05 -0.12 -0.37 -0.55 8.60 7.51 1zflA6 GLU 45 HA -0.01 0.00 0.28 -0.75 4.29 3.81 1zflA6 GLU 45 HB2 0.06 0.12 0.08 -0.04 2.09 2.31 1zflA6 GLU 45 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 1zflA6 GLU 45 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 1zflA6 GLU 45 HG3 0.05 0.09 0.11 -0.04 2.34 2.55 1zflA6 GLY 46 H 0.00 0.15 -0.51 -0.55 8.43 7.53 1zflA6 GLY 46 HA2 -0.08 0.05 0.26 -0.51 4.01 3.73 1zflA6 GLY 46 HA3 -0.04 0.04 0.44 -0.51 4.01 3.94 1zflA6 ALA 47 H -0.10 0.13 -0.14 -0.55 8.40 7.75 1zflA6 ALA 47 HA -0.03 0.11 0.49 -0.75 4.34 4.16 1zflA6 ALA 47 HB3 -0.09 0.03 -0.34 -0.04 1.41 0.97 1zflA6 VAL 48 H -0.12 0.19 0.16 -0.55 8.24 7.93 1zflA6 VAL 48 HA -0.20 0.25 0.96 -0.75 4.13 4.39 1zflA6 VAL 48 HB -0.07 0.01 0.17 -0.04 2.12 2.19 1zflA6 VAL 48 HG13 -0.05 -0.00 0.04 -0.04 0.97 0.92 1zflA6 VAL 48 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 1zflA6 GLU 49 H -0.12 -0.15 0.25 -0.55 8.60 8.04 1zflA6 GLU 49 HA 0.04 0.11 0.52 -0.75 4.29 4.20 1zflA6 GLU 49 HB2 0.02 -0.11 0.27 -0.04 2.09 2.22 1zflA6 GLU 49 HB3 0.04 0.06 0.62 -0.04 1.99 2.67 1zflA6 GLU 49 HG2 0.15 -0.08 -0.09 -0.04 2.34 2.29 1zflA6 GLU 49 HG3 0.24 0.10 0.19 -0.04 2.34 2.83 1zflA6 TRP 50 H 0.17 0.98 0.47 -0.55 7.97 9.05 1zflA6 TRP 50 HA 0.02 0.13 0.51 -0.75 4.62 4.52 1zflA6 TRP 50 HB2 0.03 0.06 0.02 -0.04 3.23 3.29 1zflA6 TRP 50 HB3 0.02 -0.25 0.23 -0.04 3.23 3.19 1zflA6 TRP 50 HD1 0.02 -0.14 -0.22 -0.04 7.22 6.84 1zflA6 TRP 50 HE1 0.01 -0.06 0.03 -0.04 10.20 10.14 1zflA6 TRP 50 HE3 0.01 -0.09 0.08 -0.04 7.59 7.55 1zflA6 TRP 50 HZ2 0.01 -0.04 0.03 -0.04 7.44 7.40 1zflA6 TRP 50 HZ3 0.01 -0.03 0.02 -0.04 7.13 7.09 1zflA6 TRP 50 HH2 0.01 -0.04 0.02 -0.04 7.19 7.14 1zflA6 VAL 51 H 0.42 0.11 0.14 -0.55 8.24 8.36 1zflA6 VAL 51 HA 0.14 0.10 0.65 -0.75 4.13 4.27 1zflA6 VAL 51 HB 0.16 0.02 0.09 -0.04 2.12 2.35 1zflA6 VAL 51 HG13 0.13 -0.01 -0.02 -0.04 0.97 1.03 1zflA6 VAL 51 HG23 0.18 0.00 0.00 -0.04 0.95 1.09 1zflA6 PRO 52 HA 0.13 0.09 0.56 -0.51 4.44 4.71 1zflA6 PRO 52 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 1zflA6 PRO 52 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1zflA6 PRO 52 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 1zflA6 PRO 52 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1zflA6 PRO 52 HD2 0.27 0.00 0.16 -0.04 3.68 4.07 1zflA6 PRO 52 HD3 0.14 0.10 0.21 -0.04 3.65 4.05 1zflA6 TYR 53 H 0.17 0.16 0.18 -0.55 8.29 8.25 1zflA6 TYR 53 HA 0.08 0.41 1.08 -0.75 4.56 5.37 1zflA6 TYR 53 HB2 0.08 0.04 -0.18 -0.04 3.06 2.96 1zflA6 TYR 53 HB3 0.08 0.00 -0.03 -0.04 2.98 2.99 1zflA6 TYR 53 HD2 0.05 -0.13 -0.06 -0.04 7.15 6.98 1zflA6 TYR 53 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 1zflA6 SER 54 H 0.04 0.11 0.22 -0.55 8.46 8.29 1zflA6 SER 54 HA -0.51 0.16 0.55 -0.75 4.49 3.94 1zflA6 SER 54 HB2 -0.07 0.00 0.02 -0.04 3.95 3.86 1zflA6 SER 54 HB3 -0.14 0.02 0.17 -0.04 3.93 3.94 1zflA6 THR 55 H 0.16 -0.09 0.18 -0.55 8.28 7.98 1zflA6 THR 55 HA 0.06 0.19 0.61 -0.75 4.39 4.49 1zflA6 THR 55 HB 0.05 0.18 -0.07 -0.04 4.32 4.44 1zflA6 THR 55 HG23 0.13 -0.03 0.01 -0.04 1.22 1.28 1zflA6 GLY 56 H 0.28 -0.05 0.29 -0.55 8.43 8.40 1zflA6 GLY 56 HA2 0.15 -0.02 0.56 -0.51 4.01 4.19 1zflA6 GLY 56 HA3 0.12 0.12 0.33 -0.51 4.01 4.06 1zflA6 GLN 57 H 0.24 0.01 0.23 -0.55 8.47 8.41 1zflA6 GLN 57 HA 0.12 0.14 0.64 -0.75 4.36 4.50 1zflA6 GLN 57 HB2 0.20 -0.10 0.21 -0.04 2.15 2.41 1zflA6 GLN 57 HB3 0.29 0.08 -0.26 -0.04 2.02 2.09 1zflA6 GLN 57 HG2 0.47 0.02 -0.13 -0.04 2.40 2.72 1zflA6 GLN 57 HG3 0.31 -0.04 -0.28 -0.04 2.39 2.34 1zflA6 GLN 57 HE21 0.22 -0.04 -0.08 -0.04 6.97 7.02 1zflA6 GLN 57 HE22 0.18 0.07 -0.09 -0.04 7.69 7.81 1zflA6 CYS 58 H 0.14 0.42 0.33 -0.55 8.50 8.85 1zflA6 CYS 58 HA 0.20 0.37 0.86 -0.75 4.58 5.26 1zflA6 CYS 58 HB2 0.15 0.08 -0.13 -0.04 2.97 3.03 1zflA6 CYS 58 HB3 0.18 -0.07 -0.35 -0.04 2.97 2.69 1zflA6 ARG 59 H 0.06 0.11 0.31 -0.55 8.46 8.39 1zflA6 ARG 59 HA 0.00 -0.09 1.04 -0.75 4.34 4.54 1zflA6 ARG 59 HB2 -0.08 -0.10 -0.01 -0.04 1.90 1.67 1zflA6 ARG 59 HB3 -0.01 0.24 -0.03 -0.04 1.80 1.96 1zflA6 ARG 59 HG2 -0.02 -0.13 0.27 -0.04 1.67 1.74 1zflA6 ARG 59 HG3 -0.10 0.22 0.09 -0.04 1.67 1.83 1zflA6 ARG 59 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 1zflA6 ARG 59 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.08 1zflA6 THR 60 H -0.06 -0.03 0.26 -0.55 8.28 7.90 1zflA6 THR 60 HA -0.27 0.45 1.17 -0.75 4.39 4.98 1zflA6 THR 60 HB -0.05 -0.07 0.12 -0.04 4.32 4.28 1zflA6 THR 60 HG23 -0.62 0.03 -0.21 -0.04 1.22 0.38 1zflA6 THR 61 H -0.22 0.53 0.30 -0.55 8.28 8.34 1zflA6 THR 61 HA -0.04 0.11 1.02 -0.75 4.39 4.73 1zflA6 THR 61 HB 0.07 0.00 0.01 -0.04 4.32 4.37 1zflA6 THR 61 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.12 1zflA6 CYS 62 H -0.03 0.20 0.20 -0.55 8.50 8.33 1zflA6 CYS 62 HA -0.03 0.26 1.23 -0.75 4.58 5.28 1zflA6 CYS 62 HB2 -0.09 -0.02 -0.11 -0.04 2.97 2.71 1zflA6 CYS 62 HB3 -0.05 0.03 -0.03 -0.04 2.97 2.88 1zflA6 ILE 63 H -0.09 0.56 0.05 -0.55 8.25 8.22 1zflA6 ILE 63 HA -0.14 -0.24 0.46 -0.75 4.18 3.51 1zflA6 ILE 63 HB -0.09 0.05 -0.06 -0.04 1.89 1.75 1zflA6 ILE 63 HG12 -0.14 -0.12 0.25 -0.04 1.49 1.44 1zflA6 ILE 63 HG13 -0.09 0.02 0.05 -0.04 1.21 1.15 1zflA6 ILE 63 HG23 -0.12 0.05 0.03 -0.04 0.93 0.85 1zflA6 ILE 63 HD13 -0.09 0.00 0.02 -0.04 0.88 0.77 1zflA6 PRO 64 HA -0.41 0.01 0.24 -0.51 4.44 3.76 1zflA6 PRO 64 HB2 -2.71 -0.01 0.07 -0.04 2.28 -0.42 1zflA6 PRO 64 HB3 -1.18 0.06 0.03 -0.04 2.02 0.88 1zflA6 PRO 64 HG2 -0.35 -0.01 -0.16 -0.04 2.03 1.47 1zflA6 PRO 64 HG3 -0.31 0.06 -0.04 -0.04 2.03 1.70 1zflA6 PRO 64 HD2 -0.24 0.01 -0.59 -0.04 3.68 2.82 1zflA6 PRO 64 HD3 -0.19 0.32 -0.29 -0.04 3.65 3.45 1zflA6 TYR 65 H -0.10 0.11 0.32 -0.55 8.29 8.06 1zflA6 TYR 65 HA -0.18 0.10 0.39 -0.75 4.56 4.11 1zflA6 TYR 65 HB2 -0.12 0.17 0.17 -0.04 3.06 3.24 1zflA6 TYR 65 HB3 -0.10 -0.19 0.21 -0.04 2.98 2.86 1zflA6 TYR 65 HD2 -0.04 0.01 -0.10 -0.04 7.15 6.98 1zflA6 TYR 65 HE2 0.06 0.01 -0.03 -0.04 6.85 6.84 1zflA6 VAL 66 H -0.19 0.12 0.09 -0.55 8.24 7.70 1zflA6 VAL 66 HA -0.16 0.17 0.47 -0.75 4.13 3.86 1zflA6 VAL 66 HB -0.33 0.00 0.08 -0.04 2.12 1.83 1zflA6 VAL 66 HG13 -0.10 -0.00 -0.07 -0.04 0.97 0.76 1zflA6 VAL 66 HG23 -0.10 0.00 0.07 -0.04 0.95 0.88 1zflA6 GLU 67 H -0.06 -0.09 -0.59 -0.55 8.60 7.31 1zflA6 GLU 67 HA -0.05 0.10 0.14 -0.75 4.29 3.73 1zflA6 GLU 67 HB2 -0.04 -0.06 -0.02 -0.04 2.09 1.93 1zflA6 GLU 67 HB3 -0.09 0.04 -0.06 -0.04 1.99 1.83 1zflA6 GLU 67 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 1zflA6 GLU 67 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25