============================================================================= 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 -8.412 -10.195 -14.050 -99.200 -91.000 PHE 9 1.000 -0.611 2.808 -3.769 -99.200 -91.000 TYR 12 0.840 9.652 2.906 -2.802 -99.200 -91.000 PHE 20 1.000 -0.571 3.353 1.954 -99.200 -91.000 HIS 37 0.900 5.744 -4.686 -3.523 -99.200 -91.000 TRP 42 1.040 8.240 -4.694 3.226 -99.200 -91.000 TRP6 42 1.020 6.648 -2.981 3.544 -99.200 -91.000 TRP 50 1.040 -10.355 -1.573 10.255 -99.200 -91.000 TRP6 50 1.020 -11.389 -3.531 11.072 -99.200 -91.000 TYR 53 0.840 -8.037 2.296 0.027 -99.200 -91.000 TYR 65 0.840 13.827 3.183 4.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA5 GLY 1 HA2 -0.05 -0.03 0.21 -0.51 4.01 3.63 1zflA5 GLY 1 HA3 -0.03 -0.06 0.14 -0.51 4.01 3.55 1zflA5 SER 2 H -0.03 0.13 0.07 -0.55 8.46 8.09 1zflA5 SER 2 HA -0.04 0.18 0.73 -0.75 4.49 4.61 1zflA5 SER 2 HB2 0.00 0.00 0.01 -0.04 3.95 3.93 1zflA5 SER 2 HB3 0.02 -0.09 0.11 -0.04 3.93 3.93 1zflA5 HIS 3 H 0.07 0.14 0.03 -0.55 8.41 8.11 1zflA5 HIS 3 HA -0.00 0.23 0.92 -0.75 4.63 5.02 1zflA5 HIS 3 HB2 -0.00 -0.04 0.06 -0.04 3.26 3.24 1zflA5 HIS 3 HB3 -0.00 -0.00 0.14 -0.04 3.20 3.29 1zflA5 HIS 3 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 1zflA5 HIS 3 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 1zflA5 THR 4 H 0.08 0.19 -0.06 -0.55 8.28 7.94 1zflA5 THR 4 HA 0.04 0.11 0.49 -0.75 4.39 4.27 1zflA5 THR 4 HB 0.02 0.06 0.03 -0.04 4.32 4.38 1zflA5 THR 4 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 1zflA5 PRO 5 HA -0.02 0.12 0.48 -0.51 4.44 4.51 1zflA5 PRO 5 HB2 -0.01 0.01 0.29 -0.04 2.28 2.53 1zflA5 PRO 5 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 1zflA5 PRO 5 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1zflA5 PRO 5 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 1zflA5 PRO 5 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1zflA5 PRO 5 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 1zflA5 ASP 6 H 0.00 0.42 -0.72 -0.55 8.40 7.55 1zflA5 ASP 6 HA -0.03 -0.16 0.15 -0.75 4.63 3.84 1zflA5 ASP 6 HB2 -0.04 -0.00 -0.25 -0.04 2.71 2.37 1zflA5 ASP 6 HB3 -0.04 0.20 0.01 -0.04 2.70 2.83 1zflA5 GLU 7 H -0.03 0.24 -0.63 -0.55 8.60 7.64 1zflA5 GLU 7 HA 0.00 0.22 0.83 -0.75 4.29 4.59 1zflA5 GLU 7 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1zflA5 GLU 7 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 1zflA5 GLU 7 HG2 -0.05 0.22 0.19 -0.04 2.34 2.66 1zflA5 GLU 7 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1zflA5 SER 8 H 0.03 0.17 0.26 -0.55 8.46 8.37 1zflA5 SER 8 HA 0.22 0.15 1.17 -0.75 4.49 5.27 1zflA5 SER 8 HB2 -0.08 0.31 -0.01 -0.04 3.95 4.13 1zflA5 SER 8 HB3 0.09 -0.11 0.08 -0.04 3.93 3.96 1zflA5 PHE 9 H 0.55 0.40 0.19 -0.55 8.34 8.92 1zflA5 PHE 9 HA 0.10 0.23 0.86 -0.75 4.62 5.05 1zflA5 PHE 9 HB2 0.09 0.08 -0.27 -0.04 3.15 3.00 1zflA5 PHE 9 HB3 0.07 0.02 -0.31 -0.04 3.06 2.80 1zflA5 PHE 9 HD2 0.10 0.06 -0.16 -0.04 7.28 7.24 1zflA5 PHE 9 HE2 0.07 -0.03 -0.18 -0.04 7.38 7.19 1zflA5 PHE 9 HZ -0.10 -0.06 -0.06 -0.04 7.32 7.05 1zflA5 LEU 10 H 0.07 0.51 0.13 -0.55 8.37 8.54 1zflA5 LEU 10 HA -0.30 0.13 0.79 -0.75 4.35 4.23 1zflA5 LEU 10 HB2 -0.34 0.09 0.08 -0.04 1.64 1.44 1zflA5 LEU 10 HB3 -0.92 -0.02 0.08 -0.04 1.64 0.74 1zflA5 LEU 10 HG -0.56 -0.02 -0.13 -0.04 1.64 0.89 1zflA5 LEU 10 HD13 -1.16 0.01 -0.10 -0.04 0.93 -0.36 1zflA5 LEU 10 HD23 -0.92 -0.01 -0.31 -0.04 0.89 -0.39 1zflA5 CYS 11 H -0.19 0.58 0.21 -0.55 8.50 8.55 1zflA5 CYS 11 HA 0.03 -0.09 0.42 -0.75 4.58 4.18 1zflA5 CYS 11 HB2 0.13 0.17 0.33 -0.04 2.97 3.56 1zflA5 CYS 11 HB3 0.06 -0.08 0.08 -0.04 2.97 2.99 1zflA5 TYR 12 H 0.36 0.18 -0.11 -0.55 8.29 8.16 1zflA5 TYR 12 HA -0.03 0.09 0.67 -0.75 4.56 4.53 1zflA5 TYR 12 HB2 -0.00 -0.02 0.09 -0.04 3.06 3.08 1zflA5 TYR 12 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 1zflA5 TYR 12 HD2 -0.06 -0.00 -0.02 -0.04 7.15 7.03 1zflA5 TYR 12 HE2 -0.12 -0.10 0.10 -0.04 6.85 6.68 1zflA5 GLN 13 H 0.16 0.53 0.43 -0.55 8.47 9.05 1zflA5 GLN 13 HA 0.10 0.20 0.90 -0.75 4.36 4.80 1zflA5 GLN 13 HB2 0.09 -0.19 -0.04 -0.04 2.15 1.96 1zflA5 GLN 13 HB3 0.07 0.03 0.05 -0.04 2.02 2.14 1zflA5 GLN 13 HG2 0.09 0.35 -0.28 -0.04 2.40 2.52 1zflA5 GLN 13 HG3 0.08 -0.06 -0.26 -0.04 2.39 2.11 1zflA5 GLN 13 HE21 0.09 0.21 -0.40 -0.04 6.97 6.82 1zflA5 GLN 13 HE22 0.07 -0.18 -0.22 -0.04 7.69 7.32 1zflA5 PRO 14 HA 0.05 0.09 0.36 -0.51 4.44 4.42 1zflA5 PRO 14 HB2 0.02 0.07 0.06 -0.04 2.28 2.39 1zflA5 PRO 14 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 1zflA5 PRO 14 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1zflA5 PRO 14 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1zflA5 PRO 14 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 1zflA5 PRO 14 HD3 0.05 0.15 0.16 -0.04 3.65 3.98 1zflA5 ASP 15 H 0.08 -0.11 -0.94 -0.55 8.40 6.88 1zflA5 ASP 15 HA -0.04 0.08 0.50 -0.75 4.63 4.42 1zflA5 ASP 15 HB2 0.00 -0.03 0.19 -0.04 2.71 2.84 1zflA5 ASP 15 HB3 -0.00 0.21 -0.03 -0.04 2.70 2.84 1zflA5 GLN 16 H 0.18 0.45 0.18 -0.55 8.47 8.73 1zflA5 GLN 16 HA 0.24 0.07 0.56 -0.75 4.36 4.48 1zflA5 GLN 16 HB2 0.08 0.21 -0.39 -0.04 2.15 2.01 1zflA5 GLN 16 HB3 0.09 -0.06 -0.17 -0.04 2.02 1.84 1zflA5 GLN 16 HG2 0.06 -0.03 -0.09 -0.04 2.40 2.31 1zflA5 GLN 16 HG3 0.09 -0.07 0.12 -0.04 2.39 2.48 1zflA5 GLN 16 HE21 0.04 -0.07 -0.25 -0.04 6.97 6.65 1zflA5 GLN 16 HE22 0.04 0.06 -0.10 -0.04 7.69 7.65 1zflA5 VAL 17 H 0.10 0.48 0.32 -0.55 8.24 8.58 1zflA5 VAL 17 HA -0.05 0.19 0.90 -0.75 4.13 4.41 1zflA5 VAL 17 HB -0.05 -0.01 -0.03 -0.04 2.12 1.99 1zflA5 VAL 17 HG13 -0.45 0.01 -0.06 -0.04 0.97 0.44 1zflA5 VAL 17 HG23 -0.27 0.06 -0.15 -0.04 0.95 0.55 1zflA5 CYS 18 H -0.09 0.65 0.17 -0.55 8.50 8.68 1zflA5 CYS 18 HA -0.12 0.28 1.25 -0.75 4.58 5.24 1zflA5 CYS 18 HB2 0.08 -0.04 0.01 -0.04 2.97 2.98 1zflA5 CYS 18 HB3 0.22 -0.04 0.08 -0.04 2.97 3.19 1zflA5 CYS 19 H -0.14 0.51 0.32 -0.55 8.50 8.64 1zflA5 CYS 19 HA -0.24 0.21 1.05 -0.75 4.58 4.85 1zflA5 CYS 19 HB2 -0.06 -0.03 -0.02 -0.04 2.97 2.81 1zflA5 CYS 19 HB3 0.27 -0.06 0.06 -0.04 2.97 3.20 1zflA5 PHE 20 H 0.02 0.49 0.34 -0.55 8.34 8.63 1zflA5 PHE 20 HA 0.06 0.02 0.48 -0.75 4.62 4.43 1zflA5 PHE 20 HB2 0.11 0.03 -0.07 -0.04 3.15 3.19 1zflA5 PHE 20 HB3 0.19 -0.03 0.09 -0.04 3.06 3.27 1zflA5 PHE 20 HD2 -0.24 0.02 -0.03 -0.04 7.28 6.98 1zflA5 PHE 20 HE2 -0.07 0.03 -0.07 -0.04 7.38 7.23 1zflA5 PHE 20 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 1zflA5 ILE 21 H 0.22 0.15 -0.11 -0.55 8.25 7.96 1zflA5 ILE 21 HA 0.18 0.35 1.19 -0.75 4.18 5.14 1zflA5 ILE 21 HB 0.00 -0.16 0.04 -0.04 1.89 1.73 1zflA5 ILE 21 HG12 0.06 0.03 -0.17 -0.04 1.49 1.37 1zflA5 ILE 21 HG13 0.09 -0.23 -0.77 -0.04 1.21 0.26 1zflA5 ILE 21 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.60 1zflA5 ILE 21 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1zflA5 CYS 22 H 0.07 0.56 0.09 -0.55 8.50 8.67 1zflA5 CYS 22 HA -0.09 0.10 0.56 -0.75 4.58 4.40 1zflA5 CYS 22 HB2 -0.01 -0.12 0.10 -0.04 2.97 2.89 1zflA5 CYS 22 HB3 -0.08 0.15 -0.42 -0.04 2.97 2.58 1zflA5 ARG 23 H -0.05 0.26 0.20 -0.55 8.46 8.31 1zflA5 ARG 23 HA -0.06 0.10 0.68 -0.75 4.34 4.30 1zflA5 ARG 23 HB2 -0.04 0.05 -0.05 -0.04 1.90 1.82 1zflA5 ARG 23 HB3 -0.03 0.01 -0.38 -0.04 1.80 1.36 1zflA5 ARG 23 HG2 -0.02 0.21 0.00 -0.04 1.67 1.82 1zflA5 ARG 23 HG3 -0.03 -0.32 0.12 -0.04 1.67 1.40 1zflA5 ARG 23 HD2 -0.04 0.03 -0.37 -0.04 3.22 2.80 1zflA5 ARG 23 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.08 1zflA5 GLY 24 H -0.06 -0.08 0.03 -0.55 8.43 7.77 1zflA5 GLY 24 HA2 -0.14 0.19 0.42 -0.51 4.01 3.97 1zflA5 GLY 24 HA3 -0.06 0.06 0.30 -0.51 4.01 3.79 1zflA5 ALA 25 H -0.06 -0.09 -0.02 -0.55 8.40 7.68 1zflA5 ALA 25 HA -0.00 0.33 0.87 -0.75 4.34 4.78 1zflA5 ALA 25 HB3 0.15 -0.01 0.07 -0.04 1.41 1.58 1zflA5 ALA 26 H 0.04 0.18 0.10 -0.55 8.40 8.18 1zflA5 ALA 26 HA 0.22 0.08 0.31 -0.75 4.34 4.19 1zflA5 ALA 26 HB3 0.08 0.01 -0.16 -0.04 1.41 1.30 1zflA5 PRO 27 HA -0.20 0.15 0.64 -0.51 4.44 4.52 1zflA5 PRO 27 HB2 -0.07 0.08 0.16 -0.04 2.28 2.41 1zflA5 PRO 27 HB3 -0.24 -0.03 0.09 -0.04 2.02 1.80 1zflA5 PRO 27 HG2 -0.23 0.07 -0.06 -0.04 2.03 1.77 1zflA5 PRO 27 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 1zflA5 PRO 27 HD2 -0.27 0.15 0.02 -0.04 3.68 3.54 1zflA5 PRO 27 HD3 0.03 0.10 0.12 -0.04 3.65 3.86 1zflA5 LEU 28 H -0.07 0.03 -0.65 -0.55 8.37 7.13 1zflA5 LEU 28 HA -0.03 0.12 0.26 -0.75 4.35 3.95 1zflA5 LEU 28 HB2 -0.07 -0.03 -0.48 -0.04 1.64 1.01 1zflA5 LEU 28 HB3 -0.03 -0.11 0.14 -0.04 1.64 1.60 1zflA5 LEU 28 HG -0.02 0.15 0.20 -0.04 1.64 1.93 1zflA5 LEU 28 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1zflA5 LEU 28 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1zflA5 PRO 29 HA 0.02 0.07 0.29 -0.51 4.44 4.31 1zflA5 PRO 29 HB2 -0.00 0.07 0.13 -0.04 2.28 2.44 1zflA5 PRO 29 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 1zflA5 PRO 29 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 1zflA5 PRO 29 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 1zflA5 PRO 29 HD2 -0.03 0.14 -0.03 -0.04 3.68 3.71 1zflA5 PRO 29 HD3 -0.04 0.12 -0.10 -0.04 3.65 3.58 1zflA5 SER 30 H 0.01 0.30 0.31 -0.55 8.46 8.54 1zflA5 SER 30 HA 0.01 0.21 0.88 -0.75 4.49 4.84 1zflA5 SER 30 HB2 0.01 -0.01 -0.22 -0.04 3.95 3.68 1zflA5 SER 30 HB3 0.01 -0.09 0.03 -0.04 3.93 3.85 1zflA5 GLU 31 H 0.03 0.06 0.05 -0.55 8.60 8.20 1zflA5 GLU 31 HA 0.03 0.18 0.60 -0.75 4.29 4.35 1zflA5 GLU 31 HB2 0.04 -0.00 0.09 -0.04 2.09 2.18 1zflA5 GLU 31 HB3 0.03 0.12 0.07 -0.04 1.99 2.16 1zflA5 GLU 31 HG2 0.02 -0.15 -0.28 -0.04 2.34 1.89 1zflA5 GLU 31 HG3 0.03 -0.09 0.05 -0.04 2.34 2.29 1zflA5 GLY 32 H 0.04 0.06 0.11 -0.55 8.43 8.10 1zflA5 GLY 32 HA2 0.06 0.04 0.42 -0.51 4.01 4.02 1zflA5 GLY 32 HA3 0.06 0.04 0.38 -0.51 4.01 3.98 1zflA5 GLU 33 H 0.11 0.34 0.16 -0.55 8.60 8.67 1zflA5 GLU 33 HA 0.10 0.21 0.61 -0.75 4.29 4.46 1zflA5 GLU 33 HB2 0.30 -0.08 0.36 -0.04 2.09 2.62 1zflA5 GLU 33 HB3 0.14 0.00 0.22 -0.04 1.99 2.31 1zflA5 GLU 33 HG2 0.10 0.07 0.05 -0.04 2.34 2.51 1zflA5 GLU 33 HG3 0.09 -0.09 -0.12 -0.04 2.34 2.18 1zflA5 CYS 34 H 0.11 -0.04 -0.35 -0.55 8.50 7.68 1zflA5 CYS 34 HA 0.06 0.06 -1.16 -0.75 4.58 2.78 1zflA5 CYS 34 HB2 0.49 0.08 -0.14 -0.04 2.97 3.36 1zflA5 CYS 34 HB3 -0.31 -0.04 -0.34 -0.04 2.97 2.23 1zflA5 ASN 35 H 0.31 0.23 0.24 -0.55 8.53 8.77 1zflA5 ASN 35 HA 0.16 0.22 0.86 -0.75 4.76 5.25 1zflA5 ASN 35 HB2 0.34 -0.05 0.16 -0.04 2.88 3.28 1zflA5 ASN 35 HB3 0.11 0.04 0.08 -0.04 2.79 2.98 1zflA5 ASN 35 HD21 -0.08 0.06 0.15 -0.04 7.03 7.12 1zflA5 ASN 35 HD22 -0.12 -0.11 0.04 -0.04 7.74 7.51 1zflA5 PRO 36 HA 0.12 0.02 0.40 -0.51 4.44 4.48 1zflA5 PRO 36 HB2 0.06 0.02 0.09 -0.04 2.28 2.41 1zflA5 PRO 36 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1zflA5 PRO 36 HG2 0.06 0.01 0.16 -0.04 2.03 2.21 1zflA5 PRO 36 HG3 0.04 0.04 0.12 -0.04 2.03 2.20 1zflA5 PRO 36 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 1zflA5 PRO 36 HD3 0.08 0.17 0.19 -0.04 3.65 4.05 1zflA5 HIS 37 H 0.16 0.31 0.27 -0.55 8.41 8.61 1zflA5 HIS 37 HA 0.02 0.09 0.70 -0.75 4.63 4.69 1zflA5 HIS 37 HB2 -0.01 0.06 -0.12 -0.04 3.26 3.15 1zflA5 HIS 37 HB3 0.00 -0.10 0.02 -0.04 3.20 3.08 1zflA5 HIS 37 HD2 -0.02 0.04 0.05 -0.04 6.97 6.98 1zflA5 HIS 37 HE1 -0.03 -0.25 -0.21 -0.04 7.75 7.22 1zflA5 PRO 38 HA -0.03 -0.07 0.49 -0.51 4.44 4.32 1zflA5 PRO 38 HB2 -0.08 -0.08 0.17 -0.04 2.28 2.25 1zflA5 PRO 38 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1zflA5 PRO 38 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1zflA5 PRO 38 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1zflA5 PRO 38 HD2 0.05 0.18 0.03 -0.04 3.68 3.90 1zflA5 PRO 38 HD3 0.03 0.06 0.06 -0.04 3.65 3.76 1zflA5 THR 39 H -0.27 0.18 -0.04 -0.55 8.28 7.60 1zflA5 THR 39 HA -0.22 0.15 0.54 -0.75 4.39 4.10 1zflA5 THR 39 HB -0.06 0.16 -0.11 -0.04 4.32 4.27 1zflA5 THR 39 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.99 1zflA5 ALA 40 H -0.01 0.22 0.20 -0.55 8.40 8.26 1zflA5 ALA 40 HA 0.05 0.12 0.33 -0.75 4.34 4.10 1zflA5 ALA 40 HB3 0.25 0.03 0.03 -0.04 1.41 1.68 1zflA5 PRO 41 HA 0.06 0.12 0.45 -0.51 4.44 4.56 1zflA5 PRO 41 HB2 0.05 0.07 0.21 -0.04 2.28 2.57 1zflA5 PRO 41 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1zflA5 PRO 41 HG2 0.10 0.06 -0.01 -0.04 2.03 2.13 1zflA5 PRO 41 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 1zflA5 PRO 41 HD2 0.13 0.13 0.13 -0.04 3.68 4.04 1zflA5 PRO 41 HD3 0.07 0.14 0.16 -0.04 3.65 3.99 1zflA5 TRP 42 H 0.28 0.07 -0.89 -0.55 7.97 6.88 1zflA5 TRP 42 HA -0.03 0.26 0.82 -0.75 4.62 4.91 1zflA5 TRP 42 HB2 -0.01 0.04 -0.18 -0.04 3.23 3.04 1zflA5 TRP 42 HB3 0.04 -0.04 -0.06 -0.04 3.23 3.13 1zflA5 TRP 42 HD1 -0.07 0.02 -0.06 -0.04 7.22 7.07 1zflA5 TRP 42 HE1 -0.13 -0.00 -0.08 -0.04 10.20 9.95 1zflA5 TRP 42 HE3 -0.05 0.04 -0.89 -0.04 7.59 6.64 1zflA5 TRP 42 HZ2 -0.19 0.01 -0.13 -0.04 7.44 7.08 1zflA5 TRP 42 HZ3 -0.17 -0.06 -0.08 -0.04 7.13 6.78 1zflA5 TRP 42 HH2 -0.20 0.04 -0.20 -0.04 7.19 6.78 1zflA5 CYS 43 H 0.44 0.07 0.01 -0.55 8.50 8.48 1zflA5 CYS 43 HA 0.41 0.12 0.53 -0.75 4.58 4.89 1zflA5 CYS 43 HB2 0.19 0.01 0.03 -0.04 2.97 3.16 1zflA5 CYS 43 HB3 0.18 0.06 -0.05 -0.04 2.97 3.12 1zflA5 ARG 44 H 0.11 0.18 0.04 -0.55 8.46 8.23 1zflA5 ARG 44 HA 0.01 0.13 0.41 -0.75 4.34 4.14 1zflA5 ARG 44 HB2 0.03 0.01 0.16 -0.04 1.90 2.06 1zflA5 ARG 44 HB3 0.01 0.02 -0.08 -0.04 1.80 1.71 1zflA5 ARG 44 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 1zflA5 ARG 44 HG3 0.01 -0.02 0.02 -0.04 1.67 1.63 1zflA5 ARG 44 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.09 1zflA5 ARG 44 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 1zflA5 GLU 45 H -0.03 -0.01 -0.64 -0.55 8.60 7.37 1zflA5 GLU 45 HA -0.07 0.00 0.21 -0.75 4.29 3.68 1zflA5 GLU 45 HB2 -0.21 0.12 -0.10 -0.04 2.09 1.86 1zflA5 GLU 45 HB3 -0.19 -0.02 -0.13 -0.04 1.99 1.61 1zflA5 GLU 45 HG2 -0.12 0.02 -0.05 -0.04 2.34 2.15 1zflA5 GLU 45 HG3 -0.14 0.00 -0.03 -0.04 2.34 2.13 1zflA5 GLY 46 H -0.11 0.01 -0.39 -0.55 8.43 7.40 1zflA5 GLY 46 HA2 -0.08 -0.04 0.29 -0.51 4.01 3.67 1zflA5 GLY 46 HA3 -0.09 0.24 1.01 -0.51 4.01 4.67 1zflA5 ALA 47 H -0.11 0.07 0.03 -0.55 8.40 7.84 1zflA5 ALA 47 HA -0.13 0.22 0.71 -0.75 4.34 4.39 1zflA5 ALA 47 HB3 -0.13 0.00 0.11 -0.04 1.41 1.36 1zflA5 VAL 48 H -0.11 0.14 0.17 -0.55 8.24 7.90 1zflA5 VAL 48 HA -0.25 0.19 0.65 -0.75 4.13 3.96 1zflA5 VAL 48 HB -0.09 -0.03 0.14 -0.04 2.12 2.09 1zflA5 VAL 48 HG13 -0.03 -0.01 0.06 -0.04 0.97 0.95 1zflA5 VAL 48 HG23 -0.11 0.01 0.14 -0.04 0.95 0.94 1zflA5 GLU 49 H -0.16 0.07 -0.77 -0.55 8.60 7.20 1zflA5 GLU 49 HA 0.01 -0.02 0.28 -0.75 4.29 3.82 1zflA5 GLU 49 HB2 -0.10 0.06 -0.05 -0.04 2.09 1.96 1zflA5 GLU 49 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1zflA5 GLU 49 HG2 -0.00 0.25 -0.22 -0.04 2.34 2.33 1zflA5 GLU 49 HG3 0.01 -0.16 -0.42 -0.04 2.34 1.73 1zflA5 TRP 50 H 0.17 0.14 0.15 -0.55 7.97 7.88 1zflA5 TRP 50 HA 0.03 0.12 0.48 -0.75 4.62 4.49 1zflA5 TRP 50 HB2 0.07 -0.01 -0.17 -0.04 3.23 3.08 1zflA5 TRP 50 HB3 0.06 -0.07 0.12 -0.04 3.23 3.29 1zflA5 TRP 50 HD1 0.04 -0.03 -0.04 -0.04 7.22 7.14 1zflA5 TRP 50 HE1 0.02 -0.05 0.02 -0.04 10.20 10.15 1zflA5 TRP 50 HE3 0.02 -0.07 0.10 -0.04 7.59 7.61 1zflA5 TRP 50 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.40 1zflA5 TRP 50 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.09 1zflA5 TRP 50 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1zflA5 VAL 51 H 0.46 0.11 0.15 -0.55 8.24 8.41 1zflA5 VAL 51 HA 0.17 0.16 0.75 -0.75 4.13 4.46 1zflA5 VAL 51 HB 0.06 0.02 0.08 -0.04 2.12 2.23 1zflA5 VAL 51 HG13 0.08 0.00 0.02 -0.04 0.97 1.03 1zflA5 VAL 51 HG23 0.21 -0.00 0.03 -0.04 0.95 1.15 1zflA5 PRO 52 HA 0.08 0.06 0.45 -0.51 4.44 4.52 1zflA5 PRO 52 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 1zflA5 PRO 52 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1zflA5 PRO 52 HG2 -0.17 0.05 0.06 -0.04 2.03 1.93 1zflA5 PRO 52 HG3 -0.07 0.05 0.07 -0.04 2.03 2.03 1zflA5 PRO 52 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 1zflA5 PRO 52 HD3 -0.02 0.04 0.26 -0.04 3.65 3.88 1zflA5 TYR 53 H 0.16 0.19 0.10 -0.55 8.29 8.19 1zflA5 TYR 53 HA 0.08 0.26 0.75 -0.75 4.56 4.89 1zflA5 TYR 53 HB2 0.07 0.29 -0.29 -0.04 3.06 3.09 1zflA5 TYR 53 HB3 0.05 -0.23 -0.00 -0.04 2.98 2.75 1zflA5 TYR 53 HD2 0.08 -0.12 0.04 -0.04 7.15 7.11 1zflA5 TYR 53 HE2 0.10 -0.07 0.00 -0.04 6.85 6.84 1zflA5 SER 54 H -1.14 0.14 0.08 -0.55 8.46 6.99 1zflA5 SER 54 HA -0.15 0.15 0.43 -0.75 4.49 4.17 1zflA5 SER 54 HB2 -0.20 0.09 0.04 -0.04 3.95 3.84 1zflA5 SER 54 HB3 -0.28 0.04 0.10 -0.04 3.93 3.74 1zflA5 THR 55 H 0.00 -0.17 -0.23 -0.55 8.28 7.34 1zflA5 THR 55 HA 0.02 0.30 0.92 -0.75 4.39 4.87 1zflA5 THR 55 HB 0.16 -0.19 0.09 -0.04 4.32 4.34 1zflA5 THR 55 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1zflA5 GLY 56 H 0.35 -0.09 0.03 -0.55 8.43 8.18 1zflA5 GLY 56 HA2 0.12 0.07 0.32 -0.51 4.01 4.01 1zflA5 GLY 56 HA3 0.08 0.17 0.60 -0.51 4.01 4.34 1zflA5 GLN 57 H 0.16 0.01 0.06 -0.55 8.47 8.15 1zflA5 GLN 57 HA -0.03 0.23 0.70 -0.75 4.36 4.49 1zflA5 GLN 57 HB2 -0.34 -0.10 0.26 -0.04 2.15 1.93 1zflA5 GLN 57 HB3 -0.18 0.15 0.31 -0.04 2.02 2.26 1zflA5 GLN 57 HG2 -0.05 -0.31 0.33 -0.04 2.40 2.33 1zflA5 GLN 57 HG3 -0.01 0.52 0.25 -0.04 2.39 3.11 1zflA5 GLN 57 HE21 0.01 0.29 0.07 -0.04 6.97 7.30 1zflA5 GLN 57 HE22 0.04 -0.01 -0.06 -0.04 7.69 7.62 1zflA5 CYS 58 H -0.49 0.42 0.34 -0.55 8.50 8.21 1zflA5 CYS 58 HA -0.06 0.26 0.66 -0.75 4.58 4.69 1zflA5 CYS 58 HB2 -0.05 -0.05 -0.20 -0.04 2.97 2.62 1zflA5 CYS 58 HB3 -0.04 0.02 0.20 -0.04 2.97 3.11 1zflA5 ARG 59 H 0.02 0.27 0.26 -0.55 8.46 8.45 1zflA5 ARG 59 HA 0.22 -0.02 0.74 -0.75 4.34 4.53 1zflA5 ARG 59 HB2 0.23 0.03 -0.19 -0.04 1.90 1.93 1zflA5 ARG 59 HB3 0.14 0.06 0.08 -0.04 1.80 2.05 1zflA5 ARG 59 HG2 0.61 -0.03 0.20 -0.04 1.67 2.41 1zflA5 ARG 59 HG3 0.47 0.04 0.01 -0.04 1.67 2.15 1zflA5 ARG 59 HD2 0.15 0.04 -0.01 -0.04 3.22 3.36 1zflA5 ARG 59 HD3 0.42 0.02 -0.01 -0.04 3.22 3.61 1zflA5 THR 60 H 0.06 0.15 0.12 -0.55 8.28 8.07 1zflA5 THR 60 HA -0.04 0.10 0.59 -0.75 4.39 4.29 1zflA5 THR 60 HB -0.20 0.70 -0.18 -0.04 4.32 4.59 1zflA5 THR 60 HG23 0.04 -0.04 0.08 -0.04 1.22 1.27 1zflA5 THR 61 H -0.19 0.33 0.29 -0.55 8.28 8.16 1zflA5 THR 61 HA -0.13 0.10 0.72 -0.75 4.39 4.32 1zflA5 THR 61 HB -0.14 -0.02 0.13 -0.04 4.32 4.24 1zflA5 THR 61 HG23 -0.21 -0.02 -0.14 -0.04 1.22 0.80 1zflA5 CYS 62 H -0.09 0.20 0.28 -0.55 8.50 8.33 1zflA5 CYS 62 HA -0.03 0.32 1.15 -0.75 4.58 5.26 1zflA5 CYS 62 HB2 -0.02 -0.05 0.02 -0.04 2.97 2.88 1zflA5 CYS 62 HB3 0.00 0.02 -0.03 -0.04 2.97 2.92 1zflA5 ILE 63 H 0.05 0.32 0.31 -0.55 8.25 8.38 1zflA5 ILE 63 HA 0.00 0.14 0.62 -0.75 4.18 4.20 1zflA5 ILE 63 HB 0.01 0.07 -0.03 -0.04 1.89 1.90 1zflA5 ILE 63 HG12 0.11 -0.14 0.06 -0.04 1.49 1.49 1zflA5 ILE 63 HG13 0.15 -0.00 -0.13 -0.04 1.21 1.19 1zflA5 ILE 63 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.59 1zflA5 ILE 63 HD13 0.25 -0.05 -0.17 -0.04 0.88 0.87 1zflA5 PRO 64 HA 0.15 0.09 0.75 -0.51 4.44 4.92 1zflA5 PRO 64 HB2 0.05 0.10 0.05 -0.04 2.28 2.44 1zflA5 PRO 64 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1zflA5 PRO 64 HG2 0.03 0.05 0.17 -0.04 2.03 2.24 1zflA5 PRO 64 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1zflA5 PRO 64 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 1zflA5 PRO 64 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 1zflA5 TYR 65 H 0.35 0.09 0.01 -0.55 8.29 8.19 1zflA5 TYR 65 HA 0.02 0.29 0.86 -0.75 4.56 4.98 1zflA5 TYR 65 HB2 0.04 0.01 0.13 -0.04 3.06 3.20 1zflA5 TYR 65 HB3 0.06 0.08 -0.18 -0.04 2.98 2.90 1zflA5 TYR 65 HD2 0.04 0.03 0.00 -0.04 7.15 7.19 1zflA5 TYR 65 HE2 0.04 0.09 -0.06 -0.04 6.85 6.88 1zflA5 VAL 66 H -0.06 0.15 0.09 -0.55 8.24 7.87 1zflA5 VAL 66 HA -0.13 0.11 0.35 -0.75 4.13 3.71 1zflA5 VAL 66 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1zflA5 VAL 66 HG13 -0.44 -0.03 -0.04 -0.04 0.97 0.41 1zflA5 VAL 66 HG23 -0.08 0.01 0.02 -0.04 0.95 0.86 1zflA5 GLU 67 H -1.42 -0.07 -0.60 -0.55 8.60 5.96 1zflA5 GLU 67 HA -0.33 -0.08 0.01 -0.75 4.29 3.14 1zflA5 GLU 67 HB2 -0.11 -0.01 -0.04 -0.04 2.09 1.90 1zflA5 GLU 67 HB3 -0.14 0.22 -0.37 -0.04 1.99 1.65 1zflA5 GLU 67 HG2 -0.07 0.01 0.18 -0.04 2.34 2.42 1zflA5 GLU 67 HG3 -0.06 0.24 0.38 -0.04 2.34 2.87