============================================================================= 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 -2.750 -8.074 -10.318 -99.200 -91.000 PHE 9 1.000 -1.739 3.053 -2.665 -99.200 -91.000 TYR 12 0.840 8.430 3.951 -3.028 -99.200 -91.000 PHE 20 1.000 -0.998 3.786 2.782 -99.200 -91.000 HIS 37 0.900 5.759 -3.682 -4.039 -99.200 -91.000 TRP 42 1.040 6.498 -4.335 3.208 -99.200 -91.000 TRP6 42 1.020 6.144 -2.097 3.859 -99.200 -91.000 TRP 50 1.040 -10.165 -2.786 10.873 -99.200 -91.000 TRP6 50 1.020 -9.746 -0.499 11.276 -99.200 -91.000 TYR 53 0.840 -10.952 -0.364 -1.729 -99.200 -91.000 TYR 65 0.840 13.894 6.227 3.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA10 GLY 1 HA2 0.04 -0.03 0.20 -0.51 4.01 3.71 1zflA10 GLY 1 HA3 0.03 -0.03 0.14 -0.51 4.01 3.63 1zflA10 SER 2 H 0.05 0.24 0.05 -0.55 8.46 8.26 1zflA10 SER 2 HA 0.02 0.12 0.75 -0.75 4.49 4.63 1zflA10 SER 2 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 1zflA10 SER 2 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 1zflA10 HIS 3 H -0.19 0.20 -0.00 -0.55 8.41 7.88 1zflA10 HIS 3 HA -0.01 0.14 0.93 -0.75 4.63 4.95 1zflA10 HIS 3 HB2 -0.01 0.12 0.05 -0.04 3.26 3.38 1zflA10 HIS 3 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 1zflA10 HIS 3 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.85 1zflA10 HIS 3 HE1 -0.01 -0.07 0.08 -0.04 7.75 7.71 1zflA10 THR 4 H -0.01 0.14 -0.08 -0.55 8.28 7.78 1zflA10 THR 4 HA -0.09 0.00 0.35 -0.75 4.39 3.90 1zflA10 THR 4 HB -0.01 0.04 -0.03 -0.04 4.32 4.28 1zflA10 THR 4 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1zflA10 PRO 5 HA 0.01 0.37 0.36 -0.51 4.44 4.67 1zflA10 PRO 5 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 1zflA10 PRO 5 HB3 0.01 -0.05 0.17 -0.04 2.02 2.11 1zflA10 PRO 5 HG2 0.02 0.01 0.05 -0.04 2.03 2.08 1zflA10 PRO 5 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 1zflA10 PRO 5 HD2 0.04 0.02 -0.04 -0.04 3.68 3.66 1zflA10 PRO 5 HD3 0.01 0.04 0.15 -0.04 3.65 3.81 1zflA10 ASP 6 H -0.03 -0.00 0.20 -0.55 8.40 8.01 1zflA10 ASP 6 HA -0.11 0.28 0.71 -0.75 4.63 4.76 1zflA10 ASP 6 HB2 -0.05 0.03 0.03 -0.04 2.71 2.67 1zflA10 ASP 6 HB3 -0.05 -0.07 0.13 -0.04 2.70 2.67 1zflA10 GLU 7 H -0.06 0.65 0.38 -0.55 8.60 9.02 1zflA10 GLU 7 HA 0.03 0.14 0.64 -0.75 4.29 4.34 1zflA10 GLU 7 HB2 0.02 -0.10 0.10 -0.04 2.09 2.07 1zflA10 GLU 7 HB3 0.05 0.19 0.10 -0.04 1.99 2.28 1zflA10 GLU 7 HG2 -0.06 -0.17 -0.38 -0.04 2.34 1.68 1zflA10 GLU 7 HG3 -0.07 -0.09 -0.20 -0.04 2.34 1.94 1zflA10 SER 8 H 0.03 0.23 0.28 -0.55 8.46 8.45 1zflA10 SER 8 HA 0.13 0.13 1.15 -0.75 4.49 5.15 1zflA10 SER 8 HB2 -0.17 0.32 -0.06 -0.04 3.95 4.00 1zflA10 SER 8 HB3 -0.12 -0.14 0.06 -0.04 3.93 3.69 1zflA10 PHE 9 H 0.38 0.71 0.33 -0.55 8.34 9.21 1zflA10 PHE 9 HA 0.10 0.23 0.86 -0.75 4.62 5.04 1zflA10 PHE 9 HB2 0.05 0.08 -0.40 -0.04 3.15 2.84 1zflA10 PHE 9 HB3 0.04 -0.03 -0.34 -0.04 3.06 2.68 1zflA10 PHE 9 HD2 0.01 0.11 -0.24 -0.04 7.28 7.12 1zflA10 PHE 9 HE2 -0.02 -0.03 -0.17 -0.04 7.38 7.12 1zflA10 PHE 9 HZ -0.16 0.13 0.04 -0.04 7.32 7.29 1zflA10 LEU 10 H 0.15 0.49 0.14 -0.55 8.37 8.61 1zflA10 LEU 10 HA -0.10 0.22 0.91 -0.75 4.35 4.62 1zflA10 LEU 10 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 1zflA10 LEU 10 HB3 -0.65 -0.04 0.05 -0.04 1.64 0.96 1zflA10 LEU 10 HG 0.15 -0.04 -0.13 -0.04 1.64 1.58 1zflA10 LEU 10 HD13 0.37 -0.00 -0.07 -0.04 0.93 1.19 1zflA10 LEU 10 HD23 0.16 -0.01 -0.39 -0.04 0.89 0.61 1zflA10 CYS 11 H -0.14 0.65 0.26 -0.55 8.50 8.71 1zflA10 CYS 11 HA -0.05 -0.04 0.42 -0.75 4.58 4.16 1zflA10 CYS 11 HB2 -0.22 0.15 0.12 -0.04 2.97 2.97 1zflA10 CYS 11 HB3 -0.01 -0.01 0.14 -0.04 2.97 3.05 1zflA10 TYR 12 H 0.23 0.19 -0.12 -0.55 8.29 8.04 1zflA10 TYR 12 HA 0.10 0.12 0.71 -0.75 4.56 4.73 1zflA10 TYR 12 HB2 0.07 -0.04 0.07 -0.04 3.06 3.12 1zflA10 TYR 12 HB3 0.11 0.04 0.08 -0.04 2.98 3.17 1zflA10 TYR 12 HD2 0.08 0.02 0.03 -0.04 7.15 7.24 1zflA10 TYR 12 HE2 0.06 -0.07 0.09 -0.04 6.85 6.89 1zflA10 GLN 13 H 0.12 0.67 0.47 -0.55 8.47 9.19 1zflA10 GLN 13 HA 0.06 0.19 0.90 -0.75 4.36 4.75 1zflA10 GLN 13 HB2 -0.07 -0.20 -0.01 -0.04 2.15 1.83 1zflA10 GLN 13 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1zflA10 GLN 13 HG2 -0.01 0.39 -0.21 -0.04 2.40 2.53 1zflA10 GLN 13 HG3 -0.03 -0.03 -0.19 -0.04 2.39 2.11 1zflA10 GLN 13 HE21 0.05 -0.07 -0.16 -0.04 6.97 6.75 1zflA10 GLN 13 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.58 1zflA10 PRO 14 HA 0.08 0.07 0.36 -0.51 4.44 4.44 1zflA10 PRO 14 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1zflA10 PRO 14 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 1zflA10 PRO 14 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1zflA10 PRO 14 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1zflA10 PRO 14 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 1zflA10 PRO 14 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 1zflA10 ASP 15 H -0.21 -0.07 -0.86 -0.55 8.40 6.71 1zflA10 ASP 15 HA -0.52 0.08 0.54 -0.75 4.63 3.98 1zflA10 ASP 15 HB2 -0.13 0.00 0.23 -0.04 2.71 2.76 1zflA10 ASP 15 HB3 -0.06 0.10 -0.02 -0.04 2.70 2.68 1zflA10 GLN 16 H -0.67 0.33 0.16 -0.55 8.47 7.75 1zflA10 GLN 16 HA -0.40 0.31 0.29 -0.75 4.36 3.80 1zflA10 GLN 16 HB2 -0.15 0.18 0.21 -0.04 2.15 2.35 1zflA10 GLN 16 HB3 -0.16 -0.20 -0.38 -0.04 2.02 1.24 1zflA10 GLN 16 HG2 -0.03 -0.10 -0.36 -0.04 2.40 1.87 1zflA10 GLN 16 HG3 -0.03 0.05 0.03 -0.04 2.39 2.40 1zflA10 GLN 16 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.82 1zflA10 GLN 16 HE22 -0.02 -0.04 -0.13 -0.04 7.69 7.46 1zflA10 VAL 17 H -0.01 0.53 0.15 -0.55 8.24 8.35 1zflA10 VAL 17 HA 0.06 0.20 0.91 -0.75 4.13 4.54 1zflA10 VAL 17 HB 0.10 0.02 -0.12 -0.04 2.12 2.08 1zflA10 VAL 17 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1zflA10 VAL 17 HG23 0.20 0.03 -0.35 -0.04 0.95 0.79 1zflA10 CYS 18 H 0.07 0.67 0.17 -0.55 8.50 8.86 1zflA10 CYS 18 HA 0.19 0.25 1.16 -0.75 4.58 5.43 1zflA10 CYS 18 HB2 0.26 -0.01 0.10 -0.04 2.97 3.29 1zflA10 CYS 18 HB3 0.14 0.06 -0.10 -0.04 2.97 3.02 1zflA10 CYS 19 H -0.19 0.85 0.36 -0.55 8.50 8.97 1zflA10 CYS 19 HA -0.21 0.17 0.89 -0.75 4.58 4.67 1zflA10 CYS 19 HB2 -2.15 0.01 0.05 -0.04 2.97 0.84 1zflA10 CYS 19 HB3 -1.00 -0.10 0.09 -0.04 2.97 1.93 1zflA10 PHE 20 H -0.15 0.38 0.31 -0.55 8.34 8.33 1zflA10 PHE 20 HA -0.17 0.16 0.60 -0.75 4.62 4.47 1zflA10 PHE 20 HB2 -1.20 0.07 0.05 -0.04 3.15 2.03 1zflA10 PHE 20 HB3 0.05 0.00 -0.07 -0.04 3.06 3.00 1zflA10 PHE 20 HD2 -0.22 -0.04 -0.27 -0.04 7.28 6.71 1zflA10 PHE 20 HE2 -0.09 -0.03 -0.09 -0.04 7.38 7.12 1zflA10 PHE 20 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.13 1zflA10 ILE 21 H 0.09 0.15 -0.20 -0.55 8.25 7.75 1zflA10 ILE 21 HA 0.09 0.34 1.27 -0.75 4.18 5.13 1zflA10 ILE 21 HB -0.06 -0.16 0.14 -0.04 1.89 1.77 1zflA10 ILE 21 HG12 -0.10 0.10 -0.06 -0.04 1.49 1.39 1zflA10 ILE 21 HG13 -0.15 0.01 -0.30 -0.04 1.21 0.73 1zflA10 ILE 21 HG23 -0.08 0.01 -0.01 -0.04 0.93 0.82 1zflA10 ILE 21 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.55 1zflA10 CYS 22 H 0.03 0.33 -0.02 -0.55 8.50 8.28 1zflA10 CYS 22 HA -0.27 0.05 0.81 -0.75 4.58 4.41 1zflA10 CYS 22 HB2 -0.02 -0.09 0.10 -0.04 2.97 2.92 1zflA10 CYS 22 HB3 -0.18 0.14 -0.08 -0.04 2.97 2.81 1zflA10 ARG 23 H -0.30 -0.07 0.07 -0.55 8.46 7.61 1zflA10 ARG 23 HA -0.11 0.26 0.51 -0.75 4.34 4.24 1zflA10 ARG 23 HB2 -0.29 0.10 -0.07 -0.04 1.90 1.60 1zflA10 ARG 23 HB3 -0.46 -0.03 -0.07 -0.04 1.80 1.20 1zflA10 ARG 23 HG2 -0.00 -0.13 0.30 -0.04 1.67 1.79 1zflA10 ARG 23 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 1zflA10 ARG 23 HD2 0.22 0.02 -0.32 -0.04 3.22 3.10 1zflA10 ARG 23 HD3 0.09 0.03 0.01 -0.04 3.22 3.31 1zflA10 GLY 24 H 0.04 -0.20 0.05 -0.55 8.43 7.78 1zflA10 GLY 24 HA2 0.01 0.10 0.19 -0.51 4.01 3.80 1zflA10 GLY 24 HA3 0.05 0.27 0.86 -0.51 4.01 4.68 1zflA10 ALA 25 H 0.22 -0.25 0.06 -0.55 8.40 7.89 1zflA10 ALA 25 HA 0.01 0.25 0.85 -0.75 4.34 4.69 1zflA10 ALA 25 HB3 -0.11 0.06 -0.15 -0.04 1.41 1.17 1zflA10 ALA 26 H 0.06 0.02 0.15 -0.55 8.40 8.08 1zflA10 ALA 26 HA -0.04 0.14 0.50 -0.75 4.34 4.18 1zflA10 ALA 26 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 1zflA10 PRO 27 HA -0.55 0.10 0.51 -0.51 4.44 4.00 1zflA10 PRO 27 HB2 -0.20 0.08 0.11 -0.04 2.28 2.22 1zflA10 PRO 27 HB3 -0.25 -0.08 0.02 -0.04 2.02 1.66 1zflA10 PRO 27 HG2 -0.09 0.08 0.05 -0.04 2.03 2.04 1zflA10 PRO 27 HG3 -0.09 0.04 -0.01 -0.04 2.03 1.94 1zflA10 PRO 27 HD2 -0.06 0.18 -0.07 -0.04 3.68 3.69 1zflA10 PRO 27 HD3 -0.05 -0.06 -0.11 -0.04 3.65 3.38 1zflA10 LEU 28 H -0.17 0.41 0.03 -0.55 8.37 8.09 1zflA10 LEU 28 HA -0.03 0.23 0.81 -0.75 4.35 4.62 1zflA10 LEU 28 HB2 -0.02 -0.05 -0.13 -0.04 1.64 1.40 1zflA10 LEU 28 HB3 -0.01 0.06 -0.05 -0.04 1.64 1.60 1zflA10 LEU 28 HG -0.06 -0.14 -0.86 -0.04 1.64 0.53 1zflA10 LEU 28 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1zflA10 LEU 28 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1zflA10 PRO 29 HA 0.13 0.01 0.46 -0.51 4.44 4.53 1zflA10 PRO 29 HB2 0.07 0.05 0.03 -0.04 2.28 2.39 1zflA10 PRO 29 HB3 0.12 0.34 -0.03 -0.04 2.02 2.40 1zflA10 PRO 29 HG2 0.04 -0.01 0.16 -0.04 2.03 2.19 1zflA10 PRO 29 HG3 0.06 0.02 0.08 -0.04 2.03 2.16 1zflA10 PRO 29 HD2 0.02 0.06 0.16 -0.04 3.68 3.89 1zflA10 PRO 29 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 1zflA10 SER 30 H 0.05 0.06 0.23 -0.55 8.46 8.26 1zflA10 SER 30 HA 0.02 0.24 0.90 -0.75 4.49 4.90 1zflA10 SER 30 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1zflA10 SER 30 HB3 0.02 0.04 -0.22 -0.04 3.93 3.73 1zflA10 GLU 31 H -0.01 0.09 0.14 -0.55 8.60 8.28 1zflA10 GLU 31 HA -0.01 0.19 0.66 -0.75 4.29 4.37 1zflA10 GLU 31 HB2 -0.04 0.02 0.21 -0.04 2.09 2.24 1zflA10 GLU 31 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 1zflA10 GLU 31 HG2 -0.13 -0.06 0.00 -0.04 2.34 2.11 1zflA10 GLU 31 HG3 -0.24 0.02 0.01 -0.04 2.34 2.09 1zflA10 GLY 32 H 0.01 0.24 -0.73 -0.55 8.43 7.41 1zflA10 GLY 32 HA2 0.03 0.09 0.20 -0.51 4.01 3.82 1zflA10 GLY 32 HA3 0.00 0.10 0.66 -0.51 4.01 4.26 1zflA10 GLU 33 H 0.09 0.43 0.12 -0.55 8.60 8.70 1zflA10 GLU 33 HA 0.13 0.20 0.64 -0.75 4.29 4.50 1zflA10 GLU 33 HB2 0.37 -0.10 0.34 -0.04 2.09 2.65 1zflA10 GLU 33 HB3 0.31 0.00 0.22 -0.04 1.99 2.49 1zflA10 GLU 33 HG2 0.11 0.09 0.04 -0.04 2.34 2.54 1zflA10 GLU 33 HG3 0.14 -0.09 -0.11 -0.04 2.34 2.24 1zflA10 CYS 34 H 0.04 -0.01 -0.36 -0.55 8.50 7.61 1zflA10 CYS 34 HA -0.02 0.30 -1.26 -0.75 4.58 2.84 1zflA10 CYS 34 HB2 -0.04 0.05 -0.31 -0.04 2.97 2.63 1zflA10 CYS 34 HB3 -0.42 0.01 -0.23 -0.04 2.97 2.29 1zflA10 ASN 35 H 0.30 0.33 0.28 -0.55 8.53 8.90 1zflA10 ASN 35 HA 0.20 0.17 0.81 -0.75 4.76 5.19 1zflA10 ASN 35 HB2 0.38 0.06 0.18 -0.04 2.88 3.46 1zflA10 ASN 35 HB3 0.19 0.05 0.07 -0.04 2.79 3.07 1zflA10 ASN 35 HD21 0.09 -0.06 -0.04 -0.04 7.03 6.97 1zflA10 ASN 35 HD22 0.18 0.10 -0.43 -0.04 7.74 7.54 1zflA10 PRO 36 HA 0.15 0.02 0.40 -0.51 4.44 4.50 1zflA10 PRO 36 HB2 0.10 0.02 0.07 -0.04 2.28 2.43 1zflA10 PRO 36 HB3 0.07 0.04 0.12 -0.04 2.02 2.21 1zflA10 PRO 36 HG2 0.09 0.01 0.15 -0.04 2.03 2.24 1zflA10 PRO 36 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 1zflA10 PRO 36 HD2 0.12 0.08 0.25 -0.04 3.68 4.09 1zflA10 PRO 36 HD3 0.10 0.16 0.17 -0.04 3.65 4.04 1zflA10 HIS 37 H 0.20 0.35 0.26 -0.55 8.41 8.68 1zflA10 HIS 37 HA 0.11 0.05 0.64 -0.75 4.63 4.67 1zflA10 HIS 37 HB2 0.16 0.06 -0.06 -0.04 3.26 3.38 1zflA10 HIS 37 HB3 0.11 -0.12 0.05 -0.04 3.20 3.20 1zflA10 HIS 37 HD2 0.10 -0.14 -0.07 -0.04 6.97 6.83 1zflA10 HIS 37 HE1 0.11 -0.13 -0.03 -0.04 7.75 7.65 1zflA10 PRO 38 HA 0.08 0.01 0.46 -0.51 4.44 4.48 1zflA10 PRO 38 HB2 -0.01 -0.19 0.16 -0.04 2.28 2.20 1zflA10 PRO 38 HB3 0.04 0.06 0.12 -0.04 2.02 2.21 1zflA10 PRO 38 HG2 0.11 0.02 0.08 -0.04 2.03 2.21 1zflA10 PRO 38 HG3 0.14 0.06 0.11 -0.04 2.03 2.29 1zflA10 PRO 38 HD2 0.20 0.14 0.13 -0.04 3.68 4.11 1zflA10 PRO 38 HD3 0.13 0.09 0.08 -0.04 3.65 3.90 1zflA10 THR 39 H -0.20 0.04 -0.04 -0.55 8.28 7.53 1zflA10 THR 39 HA -0.21 0.24 0.89 -0.75 4.39 4.56 1zflA10 THR 39 HB -0.11 -0.06 0.15 -0.04 4.32 4.25 1zflA10 THR 39 HG23 -0.09 0.02 -0.26 -0.04 1.22 0.85 1zflA10 ALA 40 H -0.11 0.21 0.14 -0.55 8.40 8.09 1zflA10 ALA 40 HA 0.17 0.18 0.43 -0.75 4.34 4.37 1zflA10 ALA 40 HB3 -0.09 -0.06 -0.08 -0.04 1.41 1.15 1zflA10 PRO 41 HA 0.11 0.12 0.41 -0.51 4.44 4.56 1zflA10 PRO 41 HB2 0.16 0.07 0.03 -0.04 2.28 2.50 1zflA10 PRO 41 HB3 0.10 0.05 0.13 -0.04 2.02 2.26 1zflA10 PRO 41 HG2 0.15 0.09 0.05 -0.04 2.03 2.27 1zflA10 PRO 41 HG3 0.13 0.05 0.05 -0.04 2.03 2.22 1zflA10 PRO 41 HD2 0.55 0.14 0.13 -0.04 3.68 4.47 1zflA10 PRO 41 HD3 0.29 0.16 0.18 -0.04 3.65 4.24 1zflA10 TRP 42 H 0.27 -0.14 -0.80 -0.55 7.97 6.75 1zflA10 TRP 42 HA -0.02 0.24 0.79 -0.75 4.62 4.87 1zflA10 TRP 42 HB2 -0.03 0.06 -0.08 -0.04 3.23 3.13 1zflA10 TRP 42 HB3 -0.01 0.09 -0.15 -0.04 3.23 3.12 1zflA10 TRP 42 HD1 0.03 -0.14 -0.08 -0.04 7.22 7.00 1zflA10 TRP 42 HE1 0.10 0.06 -0.03 -0.04 10.20 10.29 1zflA10 TRP 42 HE3 -0.05 0.01 -0.20 -0.04 7.59 7.31 1zflA10 TRP 42 HZ2 -0.01 0.00 -0.16 -0.04 7.44 7.23 1zflA10 TRP 42 HZ3 -0.07 0.13 -0.20 -0.04 7.13 6.95 1zflA10 TRP 42 HH2 -0.06 -0.03 -0.36 -0.04 7.19 6.69 1zflA10 CYS 43 H -0.84 -0.02 -0.06 -0.55 8.50 7.04 1zflA10 CYS 43 HA -0.59 0.06 0.26 -0.75 4.58 3.55 1zflA10 CYS 43 HB2 -0.58 -0.06 0.03 -0.04 2.97 2.32 1zflA10 CYS 43 HB3 -0.31 0.07 -0.07 -0.04 2.97 2.62 1zflA10 ARG 44 H -0.16 0.15 -0.15 -0.55 8.46 7.75 1zflA10 ARG 44 HA -0.10 0.09 0.36 -0.75 4.34 3.93 1zflA10 ARG 44 HB2 -0.05 0.03 -0.03 -0.04 1.90 1.81 1zflA10 ARG 44 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.69 1zflA10 ARG 44 HG2 -0.05 0.11 0.07 -0.04 1.67 1.75 1zflA10 ARG 44 HG3 -0.03 -0.06 -0.15 -0.04 1.67 1.39 1zflA10 ARG 44 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1zflA10 ARG 44 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1zflA10 GLU 45 H -0.02 -0.07 -0.62 -0.55 8.60 7.34 1zflA10 GLU 45 HA -0.00 -0.02 0.27 -0.75 4.29 3.78 1zflA10 GLU 45 HB2 0.07 0.17 0.11 -0.04 2.09 2.40 1zflA10 GLU 45 HB3 0.04 -0.00 -0.02 -0.04 1.99 1.96 1zflA10 GLU 45 HG2 0.08 -0.13 -0.26 -0.04 2.34 1.99 1zflA10 GLU 45 HG3 0.10 0.04 0.17 -0.04 2.34 2.62 1zflA10 GLY 46 H -0.05 0.26 -0.36 -0.55 8.43 7.74 1zflA10 GLY 46 HA2 -0.08 -0.03 0.24 -0.51 4.01 3.64 1zflA10 GLY 46 HA3 -0.05 0.10 0.65 -0.51 4.01 4.21 1zflA10 ALA 47 H -0.14 0.14 -0.01 -0.55 8.40 7.84 1zflA10 ALA 47 HA -0.11 0.12 0.42 -0.75 4.34 4.02 1zflA10 ALA 47 HB3 -0.22 0.05 -0.27 -0.04 1.41 0.92 1zflA10 VAL 48 H -0.23 0.23 0.11 -0.55 8.24 7.81 1zflA10 VAL 48 HA -0.27 0.24 0.83 -0.75 4.13 4.18 1zflA10 VAL 48 HB -0.15 0.03 -0.03 -0.04 2.12 1.93 1zflA10 VAL 48 HG13 -0.17 0.01 0.09 -0.04 0.97 0.87 1zflA10 VAL 48 HG23 -0.19 -0.01 0.16 -0.04 0.95 0.87 1zflA10 GLU 49 H -0.33 -0.01 -0.03 -0.55 8.60 7.67 1zflA10 GLU 49 HA -0.85 0.25 0.93 -0.75 4.29 3.86 1zflA10 GLU 49 HB2 -0.20 -0.20 0.17 -0.04 2.09 1.81 1zflA10 GLU 49 HB3 -0.10 0.00 -0.06 -0.04 1.99 1.79 1zflA10 GLU 49 HG2 0.06 0.47 0.14 -0.04 2.34 2.98 1zflA10 GLU 49 HG3 0.26 -0.13 0.11 -0.04 2.34 2.54 1zflA10 TRP 50 H 0.16 0.17 0.08 -0.55 7.97 7.83 1zflA10 TRP 50 HA -0.01 0.23 0.78 -0.75 4.62 4.87 1zflA10 TRP 50 HB2 0.02 0.07 0.07 -0.04 3.23 3.34 1zflA10 TRP 50 HB3 0.01 -0.16 0.23 -0.04 3.23 3.26 1zflA10 TRP 50 HD1 -0.00 -0.03 0.04 -0.04 7.22 7.19 1zflA10 TRP 50 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 1zflA10 TRP 50 HE3 0.02 -0.01 -0.02 -0.04 7.59 7.53 1zflA10 TRP 50 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1zflA10 TRP 50 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.12 1zflA10 TRP 50 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 1zflA10 VAL 51 H 0.28 0.12 0.18 -0.55 8.24 8.27 1zflA10 VAL 51 HA 0.07 0.13 0.75 -0.75 4.13 4.33 1zflA10 VAL 51 HB 0.05 0.00 0.08 -0.04 2.12 2.21 1zflA10 VAL 51 HG13 0.06 0.02 -0.02 -0.04 0.97 0.99 1zflA10 VAL 51 HG23 0.09 0.00 0.01 -0.04 0.95 1.01 1zflA10 PRO 52 HA 0.16 0.11 0.60 -0.51 4.44 4.80 1zflA10 PRO 52 HB2 0.06 0.08 -0.00 -0.04 2.28 2.37 1zflA10 PRO 52 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 1zflA10 PRO 52 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 1zflA10 PRO 52 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1zflA10 PRO 52 HD2 0.30 0.00 0.09 -0.04 3.68 4.03 1zflA10 PRO 52 HD3 0.14 0.05 0.23 -0.04 3.65 4.03 1zflA10 TYR 53 H 0.35 0.24 0.17 -0.55 8.29 8.50 1zflA10 TYR 53 HA 0.07 0.19 0.55 -0.75 4.56 4.62 1zflA10 TYR 53 HB2 0.08 -0.32 0.12 -0.04 3.06 2.90 1zflA10 TYR 53 HB3 0.08 0.19 -0.31 -0.04 2.98 2.90 1zflA10 TYR 53 HD2 0.04 -0.13 -0.07 -0.04 7.15 6.95 1zflA10 TYR 53 HE2 -0.00 0.02 -0.22 -0.04 6.85 6.60 1zflA10 SER 54 H -0.08 -0.20 0.17 -0.55 8.46 7.80 1zflA10 SER 54 HA -0.42 0.25 0.77 -0.75 4.49 4.33 1zflA10 SER 54 HB2 -0.08 0.01 -0.21 -0.04 3.95 3.63 1zflA10 SER 54 HB3 -0.08 -0.01 -0.03 -0.04 3.93 3.77 1zflA10 THR 55 H -0.05 -0.20 0.21 -0.55 8.28 7.69 1zflA10 THR 55 HA -0.08 0.31 0.85 -0.75 4.39 4.72 1zflA10 THR 55 HB 0.05 0.03 -0.03 -0.04 4.32 4.32 1zflA10 THR 55 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 1zflA10 GLY 56 H 0.26 -0.16 0.18 -0.55 8.43 8.16 1zflA10 GLY 56 HA2 0.35 -0.08 0.26 -0.51 4.01 4.03 1zflA10 GLY 56 HA3 0.09 0.30 0.67 -0.51 4.01 4.56 1zflA10 GLN 57 H 0.35 -0.12 0.14 -0.55 8.47 8.30 1zflA10 GLN 57 HA 0.55 0.26 0.80 -0.75 4.36 5.21 1zflA10 GLN 57 HB2 0.31 0.11 0.25 -0.04 2.15 2.78 1zflA10 GLN 57 HB3 0.25 0.07 -0.01 -0.04 2.02 2.29 1zflA10 GLN 57 HG2 0.23 -0.11 0.08 -0.04 2.40 2.56 1zflA10 GLN 57 HG3 0.18 0.10 0.07 -0.04 2.39 2.70 1zflA10 GLN 57 HE21 0.12 0.10 -0.03 -0.04 6.97 7.12 1zflA10 GLN 57 HE22 0.08 0.05 -0.06 -0.04 7.69 7.72 1zflA10 CYS 58 H 0.20 0.17 -0.12 -0.55 8.50 8.22 1zflA10 CYS 58 HA 0.17 0.11 0.37 -0.75 4.58 4.47 1zflA10 CYS 58 HB2 -0.04 -0.04 0.18 -0.04 2.97 3.03 1zflA10 CYS 58 HB3 -0.01 -0.01 0.25 -0.04 2.97 3.16 1zflA10 ARG 59 H -0.02 0.25 0.17 -0.55 8.46 8.31 1zflA10 ARG 59 HA -0.15 -0.14 0.46 -0.75 4.34 3.76 1zflA10 ARG 59 HB2 -0.16 0.01 0.03 -0.04 1.90 1.75 1zflA10 ARG 59 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 1zflA10 ARG 59 HG2 -0.08 -0.12 0.16 -0.04 1.67 1.59 1zflA10 ARG 59 HG3 -0.12 0.04 0.00 -0.04 1.67 1.55 1zflA10 ARG 59 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 1zflA10 ARG 59 HD3 -0.03 0.20 0.07 -0.04 3.22 3.42 1zflA10 THR 60 H -0.25 0.14 0.38 -0.55 8.28 8.00 1zflA10 THR 60 HA -0.58 0.21 0.97 -0.75 4.39 4.24 1zflA10 THR 60 HB -1.14 -0.13 0.07 -0.04 4.32 3.08 1zflA10 THR 60 HG23 -0.27 0.04 0.16 -0.04 1.22 1.11 1zflA10 THR 61 H -0.51 0.30 0.22 -0.55 8.28 7.75 1zflA10 THR 61 HA -0.17 0.14 1.02 -0.75 4.39 4.63 1zflA10 THR 61 HB -0.12 -0.06 -0.04 -0.04 4.32 4.07 1zflA10 THR 61 HG23 -0.29 0.01 -0.10 -0.04 1.22 0.81 1zflA10 CYS 62 H -0.02 0.16 0.19 -0.55 8.50 8.28 1zflA10 CYS 62 HA 0.14 0.22 1.07 -0.75 4.58 5.26 1zflA10 CYS 62 HB2 -0.00 -0.01 0.06 -0.04 2.97 2.98 1zflA10 CYS 62 HB3 0.03 0.03 0.00 -0.04 2.97 2.99 1zflA10 ILE 63 H 0.07 0.39 0.28 -0.55 8.25 8.43 1zflA10 ILE 63 HA 0.00 0.15 0.71 -0.75 4.18 4.29 1zflA10 ILE 63 HB -0.10 -0.03 0.10 -0.04 1.89 1.82 1zflA10 ILE 63 HG12 -0.06 0.25 0.16 -0.04 1.49 1.81 1zflA10 ILE 63 HG13 -0.08 -0.08 -0.04 -0.04 1.21 0.97 1zflA10 ILE 63 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.67 1zflA10 ILE 63 HD13 -0.73 -0.04 -0.00 -0.04 0.88 0.07 1zflA10 PRO 64 HA -0.04 0.09 0.43 -0.51 4.44 4.41 1zflA10 PRO 64 HB2 0.03 0.00 -0.08 -0.04 2.28 2.19 1zflA10 PRO 64 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1zflA10 PRO 64 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 1zflA10 PRO 64 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1zflA10 PRO 64 HD2 -0.03 0.16 0.24 -0.04 3.68 4.00 1zflA10 PRO 64 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 1zflA10 TYR 65 H 0.02 0.17 -0.39 -0.55 8.29 7.54 1zflA10 TYR 65 HA -0.03 0.02 0.17 -0.75 4.56 3.96 1zflA10 TYR 65 HB2 -0.02 0.15 -0.53 -0.04 3.06 2.62 1zflA10 TYR 65 HB3 -0.03 -0.33 0.07 -0.04 2.98 2.64 1zflA10 TYR 65 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 1zflA10 TYR 65 HE2 0.04 0.05 -0.02 -0.04 6.85 6.88 1zflA10 VAL 66 H 0.02 0.11 0.02 -0.55 8.24 7.83 1zflA10 VAL 66 HA -0.10 0.12 0.48 -0.75 4.13 3.87 1zflA10 VAL 66 HB -0.13 -0.16 0.15 -0.04 2.12 1.94 1zflA10 VAL 66 HG13 -0.10 0.07 -0.10 -0.04 0.97 0.81 1zflA10 VAL 66 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.72 1zflA10 GLU 67 H -0.06 -0.01 -0.04 -0.55 8.60 7.95 1zflA10 GLU 67 HA -0.05 0.04 0.14 -0.75 4.29 3.67 1zflA10 GLU 67 HB2 -0.06 0.09 -0.67 -0.04 2.09 1.41 1zflA10 GLU 67 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 1zflA10 GLU 67 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1zflA10 GLU 67 HG3 -0.01 -0.05 -0.16 -0.04 2.34 2.08