============================================================================= 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 -4.484 0.005 -17.112 -99.200 -91.000 PHE 9 1.000 -1.412 1.773 -3.256 -99.200 -91.000 TYR 12 0.840 9.152 1.618 -3.631 -99.200 -91.000 PHE 20 1.000 -0.563 3.745 1.846 -99.200 -91.000 HIS 37 0.900 4.425 -5.886 -2.317 -99.200 -91.000 TRP 42 1.040 8.620 -4.212 3.055 -99.200 -91.000 TRP6 42 1.020 6.968 -2.541 3.255 -99.200 -91.000 TRP 50 1.040 -11.947 -1.260 7.622 -99.200 -91.000 TRP6 50 1.020 -11.961 0.995 8.315 -99.200 -91.000 TYR 53 0.840 -11.436 0.917 0.920 -99.200 -91.000 TYR 65 0.840 13.898 3.368 3.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA7 GLY 1 HA2 -0.14 -0.06 0.19 -0.51 4.01 3.49 1zflA7 GLY 1 HA3 -0.10 -0.06 0.14 -0.51 4.01 3.48 1zflA7 SER 2 H -0.09 0.17 0.11 -0.55 8.46 8.10 1zflA7 SER 2 HA -0.11 -0.08 0.48 -0.75 4.49 4.03 1zflA7 SER 2 HB2 -0.05 -0.00 0.21 -0.04 3.95 4.06 1zflA7 SER 2 HB3 -0.05 0.25 -0.01 -0.04 3.93 4.09 1zflA7 HIS 3 H -0.01 -0.03 0.15 -0.55 8.41 7.97 1zflA7 HIS 3 HA -0.02 0.25 0.89 -0.75 4.63 4.99 1zflA7 HIS 3 HB2 -0.02 -0.08 0.18 -0.04 3.26 3.30 1zflA7 HIS 3 HB3 -0.02 -0.01 0.02 -0.04 3.20 3.15 1zflA7 HIS 3 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.87 1zflA7 HIS 3 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1zflA7 THR 4 H 0.08 0.02 0.13 -0.55 8.28 7.96 1zflA7 THR 4 HA 0.01 0.06 0.37 -0.75 4.39 4.08 1zflA7 THR 4 HB -0.09 0.02 -0.03 -0.04 4.32 4.17 1zflA7 THR 4 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1zflA7 PRO 5 HA -0.26 -0.04 0.18 -0.51 4.44 3.81 1zflA7 PRO 5 HB2 -0.08 0.40 -0.40 -0.04 2.28 2.16 1zflA7 PRO 5 HB3 -0.16 -0.17 -0.43 -0.04 2.02 1.21 1zflA7 PRO 5 HG2 -0.09 0.05 -0.03 -0.04 2.03 1.92 1zflA7 PRO 5 HG3 -0.20 0.04 -0.08 -0.04 2.03 1.75 1zflA7 PRO 5 HD2 -0.04 -0.10 -0.03 -0.04 3.68 3.47 1zflA7 PRO 5 HD3 -0.08 0.07 0.11 -0.04 3.65 3.71 1zflA7 ASP 6 H -0.04 -0.10 0.27 -0.55 8.40 7.99 1zflA7 ASP 6 HA 0.02 0.04 0.63 -0.75 4.63 4.56 1zflA7 ASP 6 HB2 0.04 0.01 -0.08 -0.04 2.71 2.64 1zflA7 ASP 6 HB3 0.04 -0.10 0.04 -0.04 2.70 2.63 1zflA7 GLU 7 H 0.07 -0.19 0.31 -0.55 8.60 8.25 1zflA7 GLU 7 HA 0.12 -0.18 0.46 -0.75 4.29 3.94 1zflA7 GLU 7 HB2 0.09 0.07 -0.45 -0.04 2.09 1.76 1zflA7 GLU 7 HB3 0.14 0.07 0.39 -0.04 1.99 2.55 1zflA7 GLU 7 HG2 0.10 -0.15 0.15 -0.04 2.34 2.40 1zflA7 GLU 7 HG3 0.08 0.14 0.19 -0.04 2.34 2.70 1zflA7 SER 8 H 0.18 0.41 0.31 -0.55 8.46 8.82 1zflA7 SER 8 HA 0.17 0.19 0.41 -0.75 4.49 4.51 1zflA7 SER 8 HB2 0.20 -0.15 -0.26 -0.04 3.95 3.71 1zflA7 SER 8 HB3 0.01 -0.07 -0.18 -0.04 3.93 3.65 1zflA7 PHE 9 H 0.18 0.84 0.45 -0.55 8.34 9.26 1zflA7 PHE 9 HA 0.04 0.23 1.04 -0.75 4.62 5.18 1zflA7 PHE 9 HB2 0.05 0.00 -0.26 -0.04 3.15 2.90 1zflA7 PHE 9 HB3 0.06 0.02 -0.17 -0.04 3.06 2.93 1zflA7 PHE 9 HD2 0.05 0.21 0.09 -0.04 7.28 7.58 1zflA7 PHE 9 HE2 -0.05 -0.03 -0.21 -0.04 7.38 7.04 1zflA7 PHE 9 HZ -0.20 -0.05 -0.08 -0.04 7.32 6.96 1zflA7 LEU 10 H -0.03 0.50 0.15 -0.55 8.37 8.44 1zflA7 LEU 10 HA -0.40 0.14 0.59 -0.75 4.35 3.93 1zflA7 LEU 10 HB2 -0.42 0.07 0.07 -0.04 1.64 1.32 1zflA7 LEU 10 HB3 -0.99 -0.02 0.14 -0.04 1.64 0.73 1zflA7 LEU 10 HG -1.08 -0.02 -0.19 -0.04 1.64 0.31 1zflA7 LEU 10 HD13 -1.23 -0.00 -0.10 -0.04 0.93 -0.45 1zflA7 LEU 10 HD23 -0.82 -0.01 -0.45 -0.04 0.89 -0.43 1zflA7 CYS 11 H -0.13 0.74 0.38 -0.55 8.50 8.95 1zflA7 CYS 11 HA 0.06 -0.10 0.43 -0.75 4.58 4.22 1zflA7 CYS 11 HB2 0.16 0.07 0.33 -0.04 2.97 3.49 1zflA7 CYS 11 HB3 0.10 -0.09 0.10 -0.04 2.97 3.03 1zflA7 TYR 12 H 0.25 0.20 -0.08 -0.55 8.29 8.11 1zflA7 TYR 12 HA 0.06 0.10 0.68 -0.75 4.56 4.64 1zflA7 TYR 12 HB2 0.02 -0.04 0.10 -0.04 3.06 3.10 1zflA7 TYR 12 HB3 0.05 0.03 0.09 -0.04 2.98 3.11 1zflA7 TYR 12 HD2 0.02 0.03 0.02 -0.04 7.15 7.18 1zflA7 TYR 12 HE2 -0.06 -0.06 0.09 -0.04 6.85 6.78 1zflA7 GLN 13 H 0.21 0.50 0.48 -0.55 8.47 9.11 1zflA7 GLN 13 HA 0.09 0.19 0.97 -0.75 4.36 4.85 1zflA7 GLN 13 HB2 0.12 0.24 0.14 -0.04 2.15 2.61 1zflA7 GLN 13 HB3 0.08 -0.21 0.02 -0.04 2.02 1.86 1zflA7 GLN 13 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1zflA7 GLN 13 HG3 0.08 0.06 -0.05 -0.04 2.39 2.44 1zflA7 GLN 13 HE21 0.09 0.11 -0.35 -0.04 6.97 6.79 1zflA7 GLN 13 HE22 0.10 -0.04 -0.14 -0.04 7.69 7.57 1zflA7 PRO 14 HA -0.04 0.10 0.37 -0.51 4.44 4.37 1zflA7 PRO 14 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 1zflA7 PRO 14 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1zflA7 PRO 14 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1zflA7 PRO 14 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1zflA7 PRO 14 HD2 0.05 0.08 0.25 -0.04 3.68 4.01 1zflA7 PRO 14 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1zflA7 ASP 15 H 0.04 -0.09 -0.86 -0.55 8.40 6.94 1zflA7 ASP 15 HA -0.06 0.10 0.51 -0.75 4.63 4.42 1zflA7 ASP 15 HB2 0.02 -0.03 -0.18 -0.04 2.71 2.48 1zflA7 ASP 15 HB3 0.04 -0.05 0.21 -0.04 2.70 2.86 1zflA7 GLN 16 H 0.15 0.39 0.12 -0.55 8.47 8.58 1zflA7 GLN 16 HA 0.29 0.06 0.61 -0.75 4.36 4.57 1zflA7 GLN 16 HB2 0.10 0.15 -0.30 -0.04 2.15 2.06 1zflA7 GLN 16 HB3 0.11 -0.05 -0.12 -0.04 2.02 1.91 1zflA7 GLN 16 HG2 0.07 -0.02 -0.13 -0.04 2.40 2.28 1zflA7 GLN 16 HG3 0.08 0.12 0.06 -0.04 2.39 2.61 1zflA7 GLN 16 HE21 0.04 0.03 -0.05 -0.04 6.97 6.95 1zflA7 GLN 16 HE22 0.05 -0.04 -0.08 -0.04 7.69 7.58 1zflA7 VAL 17 H 0.12 0.55 0.30 -0.55 8.24 8.66 1zflA7 VAL 17 HA 0.06 0.23 0.99 -0.75 4.13 4.66 1zflA7 VAL 17 HB 0.15 0.02 -0.08 -0.04 2.12 2.18 1zflA7 VAL 17 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1zflA7 VAL 17 HG23 -0.13 -0.04 -0.07 -0.04 0.95 0.68 1zflA7 CYS 18 H -0.05 0.61 0.14 -0.55 8.50 8.66 1zflA7 CYS 18 HA -0.08 0.29 1.03 -0.75 4.58 5.06 1zflA7 CYS 18 HB2 0.06 -0.03 -0.04 -0.04 2.97 2.91 1zflA7 CYS 18 HB3 0.10 -0.03 0.02 -0.04 2.97 3.02 1zflA7 CYS 19 H -0.15 0.59 0.22 -0.55 8.50 8.61 1zflA7 CYS 19 HA -0.28 0.34 1.11 -0.75 4.58 5.00 1zflA7 CYS 19 HB2 -0.29 -0.06 -0.16 -0.04 2.97 2.42 1zflA7 CYS 19 HB3 0.30 0.07 0.08 -0.04 2.97 3.37 1zflA7 PHE 20 H -0.31 0.56 0.33 -0.55 8.34 8.36 1zflA7 PHE 20 HA -0.13 0.26 1.04 -0.75 4.62 5.03 1zflA7 PHE 20 HB2 -0.66 -0.02 0.01 -0.04 3.15 2.44 1zflA7 PHE 20 HB3 -0.10 0.15 -0.02 -0.04 3.06 3.04 1zflA7 PHE 20 HD2 -0.44 0.13 0.03 -0.04 7.28 6.96 1zflA7 PHE 20 HE2 -0.11 0.02 -0.06 -0.04 7.38 7.19 1zflA7 PHE 20 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.12 1zflA7 ILE 21 H 0.10 0.74 0.10 -0.55 8.25 8.64 1zflA7 ILE 21 HA 0.24 0.32 0.29 -0.75 4.18 4.27 1zflA7 ILE 21 HB 0.09 0.03 -0.07 -0.04 1.89 1.90 1zflA7 ILE 21 HG12 0.10 -0.04 -0.19 -0.04 1.49 1.32 1zflA7 ILE 21 HG13 0.14 -0.16 -0.02 -0.04 1.21 1.12 1zflA7 ILE 21 HG23 0.07 0.04 0.06 -0.04 0.93 1.06 1zflA7 ILE 21 HD13 0.09 0.03 0.02 -0.04 0.88 0.98 1zflA7 CYS 22 H 0.19 0.30 0.13 -0.55 8.50 8.56 1zflA7 CYS 22 HA 0.09 -0.11 0.14 -0.75 4.58 3.95 1zflA7 CYS 22 HB2 0.06 0.09 0.07 -0.04 2.97 3.15 1zflA7 CYS 22 HB3 0.18 0.23 -0.69 -0.04 2.97 2.64 1zflA7 ARG 23 H 0.07 -0.11 0.03 -0.55 8.46 7.91 1zflA7 ARG 23 HA 0.00 0.17 0.28 -0.75 4.34 4.04 1zflA7 ARG 23 HB2 0.04 0.11 -0.32 -0.04 1.90 1.70 1zflA7 ARG 23 HB3 0.03 -0.08 -0.25 -0.04 1.80 1.47 1zflA7 ARG 23 HG2 0.00 0.25 0.08 -0.04 1.67 1.96 1zflA7 ARG 23 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 1zflA7 ARG 23 HD2 0.00 -0.11 -0.34 -0.04 3.22 2.73 1zflA7 ARG 23 HD3 -0.01 0.06 0.00 -0.04 3.22 3.24 1zflA7 GLY 24 H 0.03 -0.28 0.04 -0.55 8.43 7.67 1zflA7 GLY 24 HA2 -0.05 0.03 0.15 -0.51 4.01 3.63 1zflA7 GLY 24 HA3 -0.03 0.33 0.88 -0.51 4.01 4.68 1zflA7 ALA 25 H 0.09 -0.16 0.09 -0.55 8.40 7.88 1zflA7 ALA 25 HA -0.02 0.25 0.59 -0.75 4.34 4.41 1zflA7 ALA 25 HB3 0.08 -0.01 0.17 -0.04 1.41 1.61 1zflA7 ALA 26 H 0.26 0.05 0.11 -0.55 8.40 8.27 1zflA7 ALA 26 HA 0.01 0.32 0.89 -0.75 4.34 4.81 1zflA7 ALA 26 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 1zflA7 PRO 27 HA -0.00 -0.03 0.41 -0.51 4.44 4.30 1zflA7 PRO 27 HB2 -0.02 0.16 -0.02 -0.04 2.28 2.36 1zflA7 PRO 27 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.93 1zflA7 PRO 27 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 1zflA7 PRO 27 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1zflA7 PRO 27 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 1zflA7 PRO 27 HD3 -0.01 0.17 -0.03 -0.04 3.65 3.75 1zflA7 LEU 28 H -0.01 0.09 0.21 -0.55 8.37 8.11 1zflA7 LEU 28 HA 0.01 0.10 0.59 -0.75 4.35 4.29 1zflA7 LEU 28 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.76 1zflA7 LEU 28 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 1zflA7 LEU 28 HG 0.04 0.02 -0.02 -0.04 1.64 1.64 1zflA7 LEU 28 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 1zflA7 LEU 28 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1zflA7 PRO 29 HA -0.03 0.04 0.29 -0.51 4.44 4.23 1zflA7 PRO 29 HB2 -0.06 -0.05 -0.03 -0.04 2.28 2.11 1zflA7 PRO 29 HB3 -0.14 0.01 0.06 -0.04 2.02 1.91 1zflA7 PRO 29 HG2 -0.07 0.09 -0.12 -0.04 2.03 1.89 1zflA7 PRO 29 HG3 -0.48 0.04 -0.00 -0.04 2.03 1.56 1zflA7 PRO 29 HD2 -0.10 -0.11 0.20 -0.04 3.68 3.63 1zflA7 PRO 29 HD3 -0.24 0.12 0.13 -0.04 3.65 3.62 1zflA7 SER 30 H -0.00 -0.06 0.07 -0.55 8.46 7.92 1zflA7 SER 30 HA -0.00 0.31 0.90 -0.75 4.49 4.94 1zflA7 SER 30 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1zflA7 SER 30 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1zflA7 GLU 31 H 0.02 -0.07 0.04 -0.55 8.60 8.05 1zflA7 GLU 31 HA 0.03 0.26 0.80 -0.75 4.29 4.62 1zflA7 GLU 31 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 1zflA7 GLU 31 HB3 0.02 0.11 0.02 -0.04 1.99 2.10 1zflA7 GLU 31 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.14 1zflA7 GLU 31 HG3 0.03 -0.11 0.11 -0.04 2.34 2.33 1zflA7 GLY 32 H 0.04 0.06 0.14 -0.55 8.43 8.13 1zflA7 GLY 32 HA2 0.07 0.06 0.40 -0.51 4.01 4.03 1zflA7 GLY 32 HA3 0.08 0.05 0.49 -0.51 4.01 4.12 1zflA7 GLU 33 H 0.13 0.37 0.18 -0.55 8.60 8.73 1zflA7 GLU 33 HA 0.13 0.18 0.59 -0.75 4.29 4.44 1zflA7 GLU 33 HB2 0.34 -0.07 0.38 -0.04 2.09 2.70 1zflA7 GLU 33 HB3 0.27 0.01 0.23 -0.04 1.99 2.47 1zflA7 GLU 33 HG2 0.11 0.07 0.08 -0.04 2.34 2.56 1zflA7 GLU 33 HG3 0.11 -0.09 -0.09 -0.04 2.34 2.23 1zflA7 CYS 34 H 0.14 -0.02 -0.37 -0.55 8.50 7.71 1zflA7 CYS 34 HA 0.05 -0.02 -1.24 -0.75 4.58 2.62 1zflA7 CYS 34 HB2 0.43 0.06 -0.13 -0.04 2.97 3.29 1zflA7 CYS 34 HB3 0.24 0.01 -0.30 -0.04 2.97 2.88 1zflA7 ASN 35 H 0.22 0.21 0.20 -0.55 8.53 8.61 1zflA7 ASN 35 HA 0.16 0.22 0.89 -0.75 4.76 5.28 1zflA7 ASN 35 HB2 0.40 -0.08 0.12 -0.04 2.88 3.27 1zflA7 ASN 35 HB3 0.14 0.03 0.09 -0.04 2.79 3.00 1zflA7 ASN 35 HD21 -0.18 -0.08 0.06 -0.04 7.03 6.80 1zflA7 ASN 35 HD22 -0.22 -0.09 0.08 -0.04 7.74 7.47 1zflA7 PRO 36 HA 0.13 0.06 0.37 -0.51 4.44 4.49 1zflA7 PRO 36 HB2 0.05 -0.03 0.13 -0.04 2.28 2.39 1zflA7 PRO 36 HB3 0.06 0.11 0.06 -0.04 2.02 2.20 1zflA7 PRO 36 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1zflA7 PRO 36 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 1zflA7 PRO 36 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1zflA7 PRO 36 HD3 0.08 0.18 0.22 -0.04 3.65 4.10 1zflA7 HIS 37 H 0.21 0.33 0.34 -0.55 8.41 8.75 1zflA7 HIS 37 HA 0.03 0.10 0.87 -0.75 4.63 4.89 1zflA7 HIS 37 HB2 -0.02 -0.02 -0.04 -0.04 3.26 3.14 1zflA7 HIS 37 HB3 0.01 0.07 0.09 -0.04 3.20 3.32 1zflA7 HIS 37 HD2 -0.15 0.05 -0.02 -0.04 6.97 6.80 1zflA7 HIS 37 HE1 0.09 -0.17 -0.01 -0.04 7.75 7.62 1zflA7 PRO 38 HA 0.07 0.16 0.49 -0.51 4.44 4.65 1zflA7 PRO 38 HB2 -0.01 -0.00 0.14 -0.04 2.28 2.37 1zflA7 PRO 38 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 1zflA7 PRO 38 HG2 -0.31 -0.25 0.21 -0.04 2.03 1.63 1zflA7 PRO 38 HG3 -0.16 0.11 0.11 -0.04 2.03 2.06 1zflA7 PRO 38 HD2 -1.05 0.05 0.22 -0.04 3.68 2.86 1zflA7 PRO 38 HD3 -0.19 0.22 0.17 -0.04 3.65 3.81 1zflA7 THR 39 H 0.02 0.02 0.13 -0.55 8.28 7.91 1zflA7 THR 39 HA 0.28 0.06 0.35 -0.75 4.39 4.33 1zflA7 THR 39 HB 0.12 0.19 0.03 -0.04 4.32 4.63 1zflA7 THR 39 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 1zflA7 ALA 40 H 0.23 0.03 0.14 -0.55 8.40 8.25 1zflA7 ALA 40 HA 0.09 0.17 0.38 -0.75 4.34 4.22 1zflA7 ALA 40 HB3 0.11 0.01 0.15 -0.04 1.41 1.65 1zflA7 PRO 41 HA 0.06 0.14 0.32 -0.51 4.44 4.45 1zflA7 PRO 41 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 1zflA7 PRO 41 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1zflA7 PRO 41 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 1zflA7 PRO 41 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 1zflA7 PRO 41 HD2 0.11 0.09 0.19 -0.04 3.68 4.03 1zflA7 PRO 41 HD3 0.07 0.14 0.23 -0.04 3.65 4.05 1zflA7 TRP 42 H 0.32 -0.02 -0.71 -0.55 7.97 7.01 1zflA7 TRP 42 HA -0.03 0.17 0.44 -0.75 4.62 4.45 1zflA7 TRP 42 HB2 0.04 0.01 -0.00 -0.04 3.23 3.24 1zflA7 TRP 42 HB3 0.05 -0.09 -0.00 -0.04 3.23 3.16 1zflA7 TRP 42 HD1 -0.02 -0.00 -0.06 -0.04 7.22 7.10 1zflA7 TRP 42 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 1zflA7 TRP 42 HE3 -0.21 0.03 -0.77 -0.04 7.59 6.60 1zflA7 TRP 42 HZ2 -0.19 0.00 -0.14 -0.04 7.44 7.07 1zflA7 TRP 42 HZ3 -0.27 -0.00 -0.10 -0.04 7.13 6.71 1zflA7 TRP 42 HH2 -0.23 0.06 -0.24 -0.04 7.19 6.74 1zflA7 CYS 43 H 0.41 0.06 -0.15 -0.55 8.50 8.27 1zflA7 CYS 43 HA 0.34 0.11 0.31 -0.75 4.58 4.58 1zflA7 CYS 43 HB2 0.12 -0.02 -0.09 -0.04 2.97 2.94 1zflA7 CYS 43 HB3 0.04 0.06 -0.13 -0.04 2.97 2.90 1zflA7 ARG 44 H 0.12 0.40 -0.35 -0.55 8.46 8.07 1zflA7 ARG 44 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1zflA7 ARG 44 HB2 0.07 0.20 -0.06 -0.04 1.90 2.07 1zflA7 ARG 44 HB3 0.02 -0.01 -0.15 -0.04 1.80 1.61 1zflA7 ARG 44 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.63 1zflA7 ARG 44 HG3 0.05 0.05 -0.02 -0.04 1.67 1.71 1zflA7 ARG 44 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 1zflA7 ARG 44 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1zflA7 GLU 45 H -0.05 0.18 -0.59 -0.55 8.60 7.59 1zflA7 GLU 45 HA -0.09 -0.07 0.34 -0.75 4.29 3.71 1zflA7 GLU 45 HB2 -0.29 0.17 0.30 -0.04 2.09 2.23 1zflA7 GLU 45 HB3 -0.31 -0.06 -0.06 -0.04 1.99 1.52 1zflA7 GLU 45 HG2 -0.10 -0.09 0.10 -0.04 2.34 2.21 1zflA7 GLU 45 HG3 -0.12 -0.03 0.02 -0.04 2.34 2.16 1zflA7 GLY 46 H -0.20 0.19 -0.62 -0.55 8.43 7.26 1zflA7 GLY 46 HA2 -0.12 0.12 0.55 -0.51 4.01 4.05 1zflA7 GLY 46 HA3 -0.18 -0.02 0.33 -0.51 4.01 3.63 1zflA7 ALA 47 H -0.08 0.36 -0.13 -0.55 8.40 8.00 1zflA7 ALA 47 HA -0.09 0.23 0.85 -0.75 4.34 4.57 1zflA7 ALA 47 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 1zflA7 VAL 48 H -0.07 0.21 -0.13 -0.55 8.24 7.70 1zflA7 VAL 48 HA -0.03 0.20 0.69 -0.75 4.13 4.24 1zflA7 VAL 48 HB -0.05 -0.01 0.05 -0.04 2.12 2.07 1zflA7 VAL 48 HG13 -0.07 -0.00 -0.01 -0.04 0.97 0.84 1zflA7 VAL 48 HG23 -0.05 0.00 0.14 -0.04 0.95 1.00 1zflA7 GLU 49 H -0.03 0.06 -0.59 -0.55 8.60 7.49 1zflA7 GLU 49 HA -0.09 0.10 0.47 -0.75 4.29 4.01 1zflA7 GLU 49 HB2 -0.01 0.05 0.24 -0.04 2.09 2.33 1zflA7 GLU 49 HB3 0.09 -0.18 0.30 -0.04 1.99 2.16 1zflA7 GLU 49 HG2 -0.03 0.07 0.09 -0.04 2.34 2.43 1zflA7 GLU 49 HG3 0.05 0.00 0.14 -0.04 2.34 2.49 1zflA7 TRP 50 H 0.23 -0.01 0.09 -0.55 7.97 7.74 1zflA7 TRP 50 HA 0.02 0.16 0.38 -0.75 4.62 4.43 1zflA7 TRP 50 HB2 -0.01 -0.02 0.04 -0.04 3.23 3.20 1zflA7 TRP 50 HB3 0.03 -0.06 -0.06 -0.04 3.23 3.10 1zflA7 TRP 50 HD1 0.06 -0.04 0.02 -0.04 7.22 7.22 1zflA7 TRP 50 HE1 0.05 0.03 -0.01 -0.04 10.20 10.23 1zflA7 TRP 50 HE3 0.03 -0.03 -0.01 -0.04 7.59 7.53 1zflA7 TRP 50 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.44 1zflA7 TRP 50 HZ3 0.05 0.01 -0.01 -0.04 7.13 7.13 1zflA7 TRP 50 HH2 0.05 0.00 -0.01 -0.04 7.19 7.19 1zflA7 VAL 51 H 0.52 0.11 -0.05 -0.55 8.24 8.27 1zflA7 VAL 51 HA 0.14 0.02 0.57 -0.75 4.13 4.10 1zflA7 VAL 51 HB 0.15 -0.01 -0.03 -0.04 2.12 2.19 1zflA7 VAL 51 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 1zflA7 VAL 51 HG23 0.08 0.03 -0.01 -0.04 0.95 1.00 1zflA7 PRO 52 HA 0.10 0.16 0.42 -0.51 4.44 4.62 1zflA7 PRO 52 HB2 0.08 0.06 0.16 -0.04 2.28 2.54 1zflA7 PRO 52 HB3 0.09 0.05 0.10 -0.04 2.02 2.22 1zflA7 PRO 52 HG2 0.24 0.00 0.11 -0.04 2.03 2.34 1zflA7 PRO 52 HG3 0.16 0.06 0.08 -0.04 2.03 2.30 1zflA7 PRO 52 HD2 0.40 -0.09 0.16 -0.04 3.68 4.11 1zflA7 PRO 52 HD3 0.17 0.19 0.13 -0.04 3.65 4.10 1zflA7 TYR 53 H 0.17 0.45 0.01 -0.55 8.29 8.37 1zflA7 TYR 53 HA -0.17 0.15 0.48 -0.75 4.56 4.28 1zflA7 TYR 53 HB2 -0.01 0.02 -0.13 -0.04 3.06 2.89 1zflA7 TYR 53 HB3 -0.03 -0.47 0.12 -0.04 2.98 2.57 1zflA7 TYR 53 HD2 -0.19 -0.10 0.10 -0.04 7.15 6.92 1zflA7 TYR 53 HE2 -0.21 -0.11 0.11 -0.04 6.85 6.60 1zflA7 SER 54 H -0.92 0.11 0.15 -0.55 8.46 7.26 1zflA7 SER 54 HA -0.16 0.20 0.48 -0.75 4.49 4.25 1zflA7 SER 54 HB2 -0.36 -0.05 0.04 -0.04 3.95 3.53 1zflA7 SER 54 HB3 -0.21 0.07 0.09 -0.04 3.93 3.85 1zflA7 THR 55 H 0.01 -0.16 -0.12 -0.55 8.28 7.45 1zflA7 THR 55 HA -0.01 0.34 0.83 -0.75 4.39 4.79 1zflA7 THR 55 HB 0.02 0.06 -0.18 -0.04 4.32 4.17 1zflA7 THR 55 HG23 0.18 -0.10 0.10 -0.04 1.22 1.35 1zflA7 GLY 56 H 0.17 -0.16 0.09 -0.55 8.43 7.98 1zflA7 GLY 56 HA2 0.07 0.17 0.36 -0.51 4.01 4.10 1zflA7 GLY 56 HA3 0.07 0.12 0.27 -0.51 4.01 3.96 1zflA7 GLN 57 H 0.16 -0.10 0.23 -0.55 8.47 8.21 1zflA7 GLN 57 HA 0.10 0.45 0.60 -0.75 4.36 4.75 1zflA7 GLN 57 HB2 0.09 -0.02 -0.48 -0.04 2.15 1.70 1zflA7 GLN 57 HB3 0.08 0.05 -0.57 -0.04 2.02 1.54 1zflA7 GLN 57 HG2 0.08 -0.01 -0.00 -0.04 2.40 2.43 1zflA7 GLN 57 HG3 0.08 -0.07 0.18 -0.04 2.39 2.53 1zflA7 GLN 57 HE21 0.08 -0.10 -0.10 -0.04 6.97 6.80 1zflA7 GLN 57 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72 1zflA7 CYS 58 H 0.01 0.02 0.15 -0.55 8.50 8.13 1zflA7 CYS 58 HA -0.18 0.11 0.53 -0.75 4.58 4.29 1zflA7 CYS 58 HB2 -1.63 0.15 -0.07 -0.04 2.97 1.38 1zflA7 CYS 58 HB3 -0.37 -0.09 -0.16 -0.04 2.97 2.32 1zflA7 ARG 59 H 0.05 -0.00 0.08 -0.55 8.46 8.04 1zflA7 ARG 59 HA 0.08 -0.07 0.49 -0.75 4.34 4.09 1zflA7 ARG 59 HB2 0.03 -0.17 0.05 -0.04 1.90 1.76 1zflA7 ARG 59 HB3 0.09 0.32 -0.04 -0.04 1.80 2.13 1zflA7 ARG 59 HG2 0.03 -0.16 0.02 -0.04 1.67 1.52 1zflA7 ARG 59 HG3 0.01 0.32 0.00 -0.04 1.67 1.96 1zflA7 ARG 59 HD2 0.06 0.37 0.09 -0.04 3.22 3.71 1zflA7 ARG 59 HD3 0.07 -0.28 0.09 -0.04 3.22 3.06 1zflA7 THR 60 H -0.02 0.12 0.33 -0.55 8.28 8.16 1zflA7 THR 60 HA -0.19 0.35 1.05 -0.75 4.39 4.84 1zflA7 THR 60 HB -0.18 -0.02 -0.03 -0.04 4.32 4.05 1zflA7 THR 60 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 1zflA7 THR 61 H -0.36 0.51 0.29 -0.55 8.28 8.16 1zflA7 THR 61 HA -0.18 0.06 0.81 -0.75 4.39 4.32 1zflA7 THR 61 HB -0.17 0.08 -0.17 -0.04 4.32 4.02 1zflA7 THR 61 HG23 -0.24 -0.00 -0.04 -0.04 1.22 0.90 1zflA7 CYS 62 H -0.16 0.15 0.20 -0.55 8.50 8.14 1zflA7 CYS 62 HA -0.08 0.26 1.08 -0.75 4.58 5.09 1zflA7 CYS 62 HB2 -0.10 -0.04 0.08 -0.04 2.97 2.88 1zflA7 CYS 62 HB3 -0.05 0.02 -0.04 -0.04 2.97 2.86 1zflA7 ILE 63 H -0.01 0.31 0.27 -0.55 8.25 8.28 1zflA7 ILE 63 HA -0.08 0.14 0.59 -0.75 4.18 4.08 1zflA7 ILE 63 HB -0.14 0.04 -0.10 -0.04 1.89 1.65 1zflA7 ILE 63 HG12 0.05 -0.07 0.16 -0.04 1.49 1.59 1zflA7 ILE 63 HG13 -0.05 -0.03 -0.11 -0.04 1.21 0.97 1zflA7 ILE 63 HG23 -0.25 0.02 -0.07 -0.04 0.93 0.58 1zflA7 ILE 63 HD13 -0.31 0.07 -0.35 -0.04 0.88 0.24 1zflA7 PRO 64 HA 0.10 0.07 0.72 -0.51 4.44 4.82 1zflA7 PRO 64 HB2 0.05 -0.19 -0.09 -0.04 2.28 2.01 1zflA7 PRO 64 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 1zflA7 PRO 64 HG2 -0.00 0.06 0.01 -0.04 2.03 2.05 1zflA7 PRO 64 HG3 -0.00 0.11 0.04 -0.04 2.03 2.13 1zflA7 PRO 64 HD2 -0.05 0.16 0.18 -0.04 3.68 3.92 1zflA7 PRO 64 HD3 -0.04 0.14 0.16 -0.04 3.65 3.87 1zflA7 TYR 65 H 0.37 0.15 0.05 -0.55 8.29 8.31 1zflA7 TYR 65 HA 0.05 0.12 0.34 -0.75 4.56 4.31 1zflA7 TYR 65 HB2 0.04 -0.13 0.15 -0.04 3.06 3.08 1zflA7 TYR 65 HB3 0.04 0.08 -0.01 -0.04 2.98 3.05 1zflA7 TYR 65 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.05 1zflA7 TYR 65 HE2 0.09 0.00 -0.17 -0.04 6.85 6.72 1zflA7 VAL 66 H 0.20 0.00 0.05 -0.55 8.24 7.94 1zflA7 VAL 66 HA 0.07 0.27 0.83 -0.75 4.13 4.54 1zflA7 VAL 66 HB 0.08 0.01 -0.01 -0.04 2.12 2.16 1zflA7 VAL 66 HG13 0.05 -0.00 -0.01 -0.04 0.97 0.97 1zflA7 VAL 66 HG23 0.03 0.01 0.02 -0.04 0.95 0.98 1zflA7 GLU 67 H 0.09 -0.08 -0.09 -0.55 8.60 7.98 1zflA7 GLU 67 HA 0.03 0.12 0.20 -0.75 4.29 3.89 1zflA7 GLU 67 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 1zflA7 GLU 67 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 1zflA7 GLU 67 HG2 0.04 0.04 0.07 -0.04 2.34 2.45 1zflA7 GLU 67 HG3 0.03 0.03 0.03 -0.04 2.34 2.39