============================================================================= 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 -8.767 -15.595 -12.412 -99.200 -91.000 PHE 9 1.000 -0.904 3.220 -3.273 -99.200 -91.000 TYR 12 0.840 9.427 3.107 -2.623 -99.200 -91.000 PHE 20 1.000 -0.582 4.004 1.956 -99.200 -91.000 HIS 37 0.900 5.337 -3.906 -3.512 -99.200 -91.000 TRP 42 1.040 8.733 -4.915 3.577 -99.200 -91.000 TRP6 42 1.020 7.175 -3.146 3.658 -99.200 -91.000 TRP 50 1.040 -9.372 -6.932 1.866 -99.200 -91.000 TRP6 50 1.020 -9.948 -9.153 2.415 -99.200 -91.000 TYR 53 0.840 -11.864 2.875 -4.199 -99.200 -91.000 TYR 65 0.840 13.961 5.228 3.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA12 GLY 1 HA2 0.18 -0.10 0.19 -0.51 4.01 3.76 1zflA12 GLY 1 HA3 0.08 -0.02 0.17 -0.51 4.01 3.73 1zflA12 SER 2 H 0.07 0.12 -0.06 -0.55 8.46 8.04 1zflA12 SER 2 HA 0.04 0.13 0.62 -0.75 4.49 4.53 1zflA12 SER 2 HB2 -0.10 -0.03 0.16 -0.04 3.95 3.93 1zflA12 SER 2 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 1zflA12 HIS 3 H 0.20 0.20 -0.04 -0.55 8.41 8.23 1zflA12 HIS 3 HA -0.00 0.20 0.98 -0.75 4.63 5.06 1zflA12 HIS 3 HB2 0.01 -0.01 0.15 -0.04 3.26 3.37 1zflA12 HIS 3 HB3 0.00 0.02 0.03 -0.04 3.20 3.22 1zflA12 HIS 3 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.92 1zflA12 HIS 3 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 1zflA12 THR 4 H 0.02 0.32 0.10 -0.55 8.28 8.18 1zflA12 THR 4 HA 0.06 0.05 0.44 -0.75 4.39 4.18 1zflA12 THR 4 HB 0.07 0.08 -0.03 -0.04 4.32 4.40 1zflA12 THR 4 HG23 0.07 0.01 0.11 -0.04 1.22 1.37 1zflA12 PRO 5 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1zflA12 PRO 5 HB2 0.07 -0.06 0.01 -0.04 2.28 2.25 1zflA12 PRO 5 HB3 0.03 0.17 -0.10 -0.04 2.02 2.08 1zflA12 PRO 5 HG2 0.06 0.00 0.05 -0.04 2.03 2.10 1zflA12 PRO 5 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 1zflA12 PRO 5 HD2 0.06 0.10 0.20 -0.04 3.68 3.99 1zflA12 PRO 5 HD3 0.05 0.11 0.18 -0.04 3.65 3.95 1zflA12 ASP 6 H -0.01 0.24 0.30 -0.55 8.40 8.39 1zflA12 ASP 6 HA 0.00 0.13 0.68 -0.75 4.63 4.69 1zflA12 ASP 6 HB2 -0.07 -0.06 0.07 -0.04 2.71 2.61 1zflA12 ASP 6 HB3 -0.04 0.14 0.40 -0.04 2.70 3.16 1zflA12 GLU 7 H 0.01 0.62 0.40 -0.55 8.60 9.08 1zflA12 GLU 7 HA -0.01 0.12 0.51 -0.75 4.29 4.15 1zflA12 GLU 7 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1zflA12 GLU 7 HB3 -0.02 0.14 0.17 -0.04 1.99 2.24 1zflA12 GLU 7 HG2 -0.01 -0.04 -0.63 -0.04 2.34 1.61 1zflA12 GLU 7 HG3 -0.06 -0.02 -0.30 -0.04 2.34 1.91 1zflA12 SER 8 H 0.05 0.12 0.27 -0.55 8.46 8.36 1zflA12 SER 8 HA 0.29 0.06 0.98 -0.75 4.49 5.06 1zflA12 SER 8 HB2 0.09 -0.09 -0.02 -0.04 3.95 3.88 1zflA12 SER 8 HB3 0.07 0.27 -0.06 -0.04 3.93 4.17 1zflA12 PHE 9 H 0.44 0.63 0.28 -0.55 8.34 9.14 1zflA12 PHE 9 HA 0.12 0.20 0.79 -0.75 4.62 4.98 1zflA12 PHE 9 HB2 0.03 0.10 -0.34 -0.04 3.15 2.90 1zflA12 PHE 9 HB3 0.04 -0.02 -0.32 -0.04 3.06 2.72 1zflA12 PHE 9 HD2 0.02 0.08 -0.19 -0.04 7.28 7.15 1zflA12 PHE 9 HE2 -0.05 -0.04 -0.15 -0.04 7.38 7.10 1zflA12 PHE 9 HZ -0.20 -0.00 -0.14 -0.04 7.32 6.93 1zflA12 LEU 10 H 0.06 0.50 0.13 -0.55 8.37 8.51 1zflA12 LEU 10 HA -0.20 0.10 0.87 -0.75 4.35 4.36 1zflA12 LEU 10 HB2 -0.41 0.08 0.06 -0.04 1.64 1.33 1zflA12 LEU 10 HB3 -0.97 -0.01 0.05 -0.04 1.64 0.67 1zflA12 LEU 10 HG -0.41 -0.02 -0.10 -0.04 1.64 1.07 1zflA12 LEU 10 HD13 -0.97 0.01 -0.11 -0.04 0.93 -0.18 1zflA12 LEU 10 HD23 -0.36 0.02 -0.33 -0.04 0.89 0.18 1zflA12 CYS 11 H -0.15 0.61 0.23 -0.55 8.50 8.65 1zflA12 CYS 11 HA -0.06 0.00 0.48 -0.75 4.58 4.24 1zflA12 CYS 11 HB2 -0.11 0.23 0.24 -0.04 2.97 3.29 1zflA12 CYS 11 HB3 0.02 -0.04 0.17 -0.04 2.97 3.08 1zflA12 TYR 12 H 0.19 0.20 -0.13 -0.55 8.29 8.01 1zflA12 TYR 12 HA 0.05 0.14 0.66 -0.75 4.56 4.66 1zflA12 TYR 12 HB2 0.01 -0.03 0.06 -0.04 3.06 3.05 1zflA12 TYR 12 HB3 0.08 0.03 0.07 -0.04 2.98 3.12 1zflA12 TYR 12 HD2 -0.02 0.02 0.02 -0.04 7.15 7.13 1zflA12 TYR 12 HE2 -0.10 -0.05 0.09 -0.04 6.85 6.75 1zflA12 GLN 13 H 0.07 0.50 0.41 -0.55 8.47 8.90 1zflA12 GLN 13 HA -0.04 0.19 0.93 -0.75 4.36 4.69 1zflA12 GLN 13 HB2 -0.04 0.22 0.07 -0.04 2.15 2.37 1zflA12 GLN 13 HB3 -0.10 -0.21 -0.03 -0.04 2.02 1.64 1zflA12 GLN 13 HG2 -0.01 -0.00 -0.06 -0.04 2.40 2.29 1zflA12 GLN 13 HG3 -0.01 0.03 0.04 -0.04 2.39 2.41 1zflA12 GLN 13 HE21 0.03 -0.00 -0.15 -0.04 6.97 6.80 1zflA12 GLN 13 HE22 0.07 0.02 -0.18 -0.04 7.69 7.56 1zflA12 PRO 14 HA -0.24 0.10 0.37 -0.51 4.44 4.16 1zflA12 PRO 14 HB2 -0.09 0.05 0.05 -0.04 2.28 2.24 1zflA12 PRO 14 HB3 -0.08 0.05 0.14 -0.04 2.02 2.08 1zflA12 PRO 14 HG2 -0.08 0.04 0.01 -0.04 2.03 1.96 1zflA12 PRO 14 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 1zflA12 PRO 14 HD2 -0.07 0.08 0.23 -0.04 3.68 3.88 1zflA12 PRO 14 HD3 -0.06 0.17 0.17 -0.04 3.65 3.89 1zflA12 ASP 15 H -0.31 -0.10 -0.95 -0.55 8.40 6.50 1zflA12 ASP 15 HA -0.28 0.04 0.47 -0.75 4.63 4.12 1zflA12 ASP 15 HB2 -0.09 0.05 -0.40 -0.04 2.71 2.23 1zflA12 ASP 15 HB3 -0.05 -0.00 0.04 -0.04 2.70 2.65 1zflA12 GLN 16 H -0.36 0.38 0.10 -0.55 8.47 8.05 1zflA12 GLN 16 HA 0.12 0.09 0.50 -0.75 4.36 4.32 1zflA12 GLN 16 HB2 0.00 0.07 -0.35 -0.04 2.15 1.83 1zflA12 GLN 16 HB3 0.01 -0.08 -0.12 -0.04 2.02 1.79 1zflA12 GLN 16 HG2 0.04 -0.07 -0.06 -0.04 2.40 2.27 1zflA12 GLN 16 HG3 0.07 0.13 0.15 -0.04 2.39 2.69 1zflA12 GLN 16 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.84 1zflA12 GLN 16 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 1zflA12 VAL 17 H 0.14 0.88 0.28 -0.55 8.24 8.99 1zflA12 VAL 17 HA 0.08 0.17 0.90 -0.75 4.13 4.52 1zflA12 VAL 17 HB 0.21 0.00 -0.11 -0.04 2.12 2.19 1zflA12 VAL 17 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1zflA12 VAL 17 HG23 0.25 -0.04 -0.33 -0.04 0.95 0.78 1zflA12 CYS 18 H 0.01 0.45 0.10 -0.55 8.50 8.51 1zflA12 CYS 18 HA 0.06 0.39 1.02 -0.75 4.58 5.30 1zflA12 CYS 18 HB2 0.29 -0.05 0.13 -0.04 2.97 3.30 1zflA12 CYS 18 HB3 -0.01 0.00 -0.10 -0.04 2.97 2.82 1zflA12 CYS 19 H 0.16 0.47 0.20 -0.55 8.50 8.78 1zflA12 CYS 19 HA 0.03 0.06 0.87 -0.75 4.58 4.79 1zflA12 CYS 19 HB2 0.25 -0.04 0.00 -0.04 2.97 3.14 1zflA12 CYS 19 HB3 0.41 0.05 0.12 -0.04 2.97 3.51 1zflA12 PHE 20 H 0.05 0.73 0.45 -0.55 8.34 9.02 1zflA12 PHE 20 HA -0.03 0.18 1.07 -0.75 4.62 5.09 1zflA12 PHE 20 HB2 -1.37 0.05 0.15 -0.04 3.15 1.94 1zflA12 PHE 20 HB3 0.05 -0.04 0.04 -0.04 3.06 3.07 1zflA12 PHE 20 HD2 -0.19 0.05 -0.06 -0.04 7.28 7.04 1zflA12 PHE 20 HE2 -0.06 0.02 -0.07 -0.04 7.38 7.22 1zflA12 PHE 20 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1zflA12 ILE 21 H 0.22 0.78 0.34 -0.55 8.25 9.04 1zflA12 ILE 21 HA 0.22 0.27 1.26 -0.75 4.18 5.19 1zflA12 ILE 21 HB 0.10 -0.16 0.21 -0.04 1.89 2.00 1zflA12 ILE 21 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 1zflA12 ILE 21 HG13 0.12 0.12 -0.25 -0.04 1.21 1.16 1zflA12 ILE 21 HG23 0.01 0.02 0.07 -0.04 0.93 1.00 1zflA12 ILE 21 HD13 0.05 0.04 -0.41 -0.04 0.88 0.53 1zflA12 CYS 22 H 0.17 0.27 0.00 -0.55 8.50 8.40 1zflA12 CYS 22 HA 0.13 0.09 0.98 -0.75 4.58 5.02 1zflA12 CYS 22 HB2 -0.06 0.09 -0.07 -0.04 2.97 2.89 1zflA12 CYS 22 HB3 -0.11 -0.27 0.18 -0.04 2.97 2.73 1zflA12 ARG 23 H -0.08 -0.15 0.17 -0.55 8.46 7.84 1zflA12 ARG 23 HA 0.00 0.12 0.70 -0.75 4.34 4.40 1zflA12 ARG 23 HB2 0.07 0.06 -0.36 -0.04 1.90 1.63 1zflA12 ARG 23 HB3 0.11 0.08 -0.33 -0.04 1.80 1.63 1zflA12 ARG 23 HG2 0.01 -0.07 -0.07 -0.04 1.67 1.50 1zflA12 ARG 23 HG3 0.12 0.09 -0.12 -0.04 1.67 1.72 1zflA12 ARG 23 HD2 0.18 -0.04 -0.08 -0.04 3.22 3.24 1zflA12 ARG 23 HD3 0.25 -0.06 0.02 -0.04 3.22 3.39 1zflA12 GLY 24 H -0.22 -0.18 0.14 -0.55 8.43 7.63 1zflA12 GLY 24 HA2 -0.11 0.17 0.43 -0.51 4.01 3.98 1zflA12 GLY 24 HA3 -0.07 0.08 0.37 -0.51 4.01 3.88 1zflA12 ALA 25 H -0.41 -0.15 0.08 -0.55 8.40 7.37 1zflA12 ALA 25 HA -0.98 0.19 0.57 -0.75 4.34 3.37 1zflA12 ALA 25 HB3 -0.74 0.01 -0.02 -0.04 1.41 0.61 1zflA12 ALA 26 H -0.08 0.18 0.19 -0.55 8.40 8.15 1zflA12 ALA 26 HA -0.13 0.11 0.67 -0.75 4.34 4.24 1zflA12 ALA 26 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1zflA12 PRO 27 HA -0.07 -0.01 0.33 -0.51 4.44 4.18 1zflA12 PRO 27 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.27 1zflA12 PRO 27 HB3 -0.04 0.03 0.08 -0.04 2.02 2.06 1zflA12 PRO 27 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 1zflA12 PRO 27 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 1zflA12 PRO 27 HD2 -0.05 0.09 0.23 -0.04 3.68 3.90 1zflA12 PRO 27 HD3 -0.10 0.12 0.14 -0.04 3.65 3.76 1zflA12 LEU 28 H 0.01 0.07 0.11 -0.55 8.37 8.01 1zflA12 LEU 28 HA 0.03 0.12 0.59 -0.75 4.35 4.33 1zflA12 LEU 28 HB2 0.06 0.24 -0.12 -0.04 1.64 1.78 1zflA12 LEU 28 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.54 1zflA12 LEU 28 HG 0.04 -0.04 -0.29 -0.04 1.64 1.32 1zflA12 LEU 28 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1zflA12 LEU 28 HD23 0.08 -0.05 -0.14 -0.04 0.89 0.74 1zflA12 PRO 29 HA 0.01 0.05 0.30 -0.51 4.44 4.29 1zflA12 PRO 29 HB2 -0.01 0.11 -0.13 -0.04 2.28 2.21 1zflA12 PRO 29 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1zflA12 PRO 29 HG2 -0.09 0.07 -0.02 -0.04 2.03 1.95 1zflA12 PRO 29 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 1zflA12 PRO 29 HD2 0.02 0.00 0.14 -0.04 3.68 3.80 1zflA12 PRO 29 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 1zflA12 SER 30 H 0.01 -0.03 0.10 -0.55 8.46 7.99 1zflA12 SER 30 HA 0.01 0.26 0.79 -0.75 4.49 4.80 1zflA12 SER 30 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 1zflA12 SER 30 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1zflA12 GLU 31 H 0.00 -0.08 0.03 -0.55 8.60 8.01 1zflA12 GLU 31 HA 0.01 0.30 0.91 -0.75 4.29 4.75 1zflA12 GLU 31 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1zflA12 GLU 31 HB3 0.01 0.09 0.00 -0.04 1.99 2.05 1zflA12 GLU 31 HG2 0.00 -0.11 0.04 -0.04 2.34 2.24 1zflA12 GLU 31 HG3 0.00 -0.11 0.12 -0.04 2.34 2.32 1zflA12 GLY 32 H 0.01 0.03 0.11 -0.55 8.43 8.04 1zflA12 GLY 32 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1zflA12 GLY 32 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1zflA12 GLU 33 H 0.07 0.34 0.16 -0.55 8.60 8.62 1zflA12 GLU 33 HA 0.10 0.22 0.64 -0.75 4.29 4.49 1zflA12 GLU 33 HB2 0.31 -0.10 0.35 -0.04 2.09 2.61 1zflA12 GLU 33 HB3 0.26 0.02 0.22 -0.04 1.99 2.44 1zflA12 GLU 33 HG2 0.06 0.04 0.04 -0.04 2.34 2.44 1zflA12 GLU 33 HG3 0.08 -0.09 -0.12 -0.04 2.34 2.16 1zflA12 CYS 34 H 0.03 -0.03 -0.24 -0.55 8.50 7.71 1zflA12 CYS 34 HA -0.05 0.31 -1.24 -0.75 4.58 2.85 1zflA12 CYS 34 HB2 0.09 0.04 -0.25 -0.04 2.97 2.81 1zflA12 CYS 34 HB3 -0.34 -0.03 -0.18 -0.04 2.97 2.38 1zflA12 ASN 35 H 0.24 0.32 0.31 -0.55 8.53 8.86 1zflA12 ASN 35 HA 0.15 0.19 0.82 -0.75 4.76 5.17 1zflA12 ASN 35 HB2 0.30 0.05 0.18 -0.04 2.88 3.37 1zflA12 ASN 35 HB3 0.14 0.04 0.08 -0.04 2.79 3.01 1zflA12 ASN 35 HD21 0.04 -0.01 0.06 -0.04 7.03 7.08 1zflA12 ASN 35 HD22 0.02 -0.04 0.03 -0.04 7.74 7.70 1zflA12 PRO 36 HA 0.11 0.00 0.41 -0.51 4.44 4.45 1zflA12 PRO 36 HB2 0.06 0.03 0.07 -0.04 2.28 2.40 1zflA12 PRO 36 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1zflA12 PRO 36 HG2 0.06 0.02 0.14 -0.04 2.03 2.21 1zflA12 PRO 36 HG3 0.03 0.04 0.11 -0.04 2.03 2.18 1zflA12 PRO 36 HD2 0.08 0.10 0.25 -0.04 3.68 4.07 1zflA12 PRO 36 HD3 0.06 0.15 0.17 -0.04 3.65 3.99 1zflA12 HIS 37 H 0.16 0.31 0.26 -0.55 8.41 8.59 1zflA12 HIS 37 HA 0.04 0.07 0.60 -0.75 4.63 4.58 1zflA12 HIS 37 HB2 0.04 0.09 -0.02 -0.04 3.26 3.34 1zflA12 HIS 37 HB3 0.06 -0.15 0.01 -0.04 3.20 3.07 1zflA12 HIS 37 HD2 -0.00 0.02 0.03 -0.04 6.97 6.98 1zflA12 HIS 37 HE1 0.08 -0.22 -0.29 -0.04 7.75 7.29 1zflA12 PRO 38 HA -0.04 -0.07 0.51 -0.51 4.44 4.33 1zflA12 PRO 38 HB2 -0.13 -0.09 0.17 -0.04 2.28 2.19 1zflA12 PRO 38 HB3 -0.07 0.06 0.13 -0.04 2.02 2.11 1zflA12 PRO 38 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1zflA12 PRO 38 HG3 -0.03 0.05 0.12 -0.04 2.03 2.12 1zflA12 PRO 38 HD2 -0.01 0.16 0.09 -0.04 3.68 3.87 1zflA12 PRO 38 HD3 0.00 0.05 0.11 -0.04 3.65 3.78 1zflA12 THR 39 H -0.31 0.17 -0.04 -0.55 8.28 7.55 1zflA12 THR 39 HA -0.14 0.16 0.51 -0.75 4.39 4.17 1zflA12 THR 39 HB -0.05 -0.10 0.17 -0.04 4.32 4.29 1zflA12 THR 39 HG23 -0.06 0.02 -0.25 -0.04 1.22 0.88 1zflA12 ALA 40 H 0.01 0.24 0.19 -0.55 8.40 8.30 1zflA12 ALA 40 HA 0.05 0.12 0.34 -0.75 4.34 4.09 1zflA12 ALA 40 HB3 0.29 0.04 0.04 -0.04 1.41 1.74 1zflA12 PRO 41 HA 0.06 0.13 0.53 -0.51 4.44 4.66 1zflA12 PRO 41 HB2 0.07 0.06 0.21 -0.04 2.28 2.59 1zflA12 PRO 41 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1zflA12 PRO 41 HG2 0.07 0.07 0.05 -0.04 2.03 2.18 1zflA12 PRO 41 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 1zflA12 PRO 41 HD2 0.14 0.14 0.06 -0.04 3.68 3.98 1zflA12 PRO 41 HD3 0.08 0.13 0.21 -0.04 3.65 4.03 1zflA12 TRP 42 H 0.29 0.04 -0.73 -0.55 7.97 7.02 1zflA12 TRP 42 HA -0.00 0.26 0.80 -0.75 4.62 4.91 1zflA12 TRP 42 HB2 0.00 0.07 -0.16 -0.04 3.23 3.10 1zflA12 TRP 42 HB3 0.02 -0.04 -0.07 -0.04 3.23 3.10 1zflA12 TRP 42 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.14 1zflA12 TRP 42 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.08 1zflA12 TRP 42 HE3 -0.03 -0.03 -0.49 -0.04 7.59 7.00 1zflA12 TRP 42 HZ2 -0.05 0.07 -0.12 -0.04 7.44 7.29 1zflA12 TRP 42 HZ3 -0.09 -0.05 -0.08 -0.04 7.13 6.88 1zflA12 TRP 42 HH2 -0.08 0.01 -0.17 -0.04 7.19 6.90 1zflA12 CYS 43 H 0.48 0.06 -0.02 -0.55 8.50 8.47 1zflA12 CYS 43 HA 0.22 0.13 0.34 -0.75 4.58 4.52 1zflA12 CYS 43 HB2 0.23 0.00 0.05 -0.04 2.97 3.21 1zflA12 CYS 43 HB3 0.19 0.07 -0.08 -0.04 2.97 3.11 1zflA12 ARG 44 H 0.05 0.10 -0.16 -0.55 8.46 7.89 1zflA12 ARG 44 HA -0.05 0.15 0.42 -0.75 4.34 4.12 1zflA12 ARG 44 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1zflA12 ARG 44 HB3 -0.04 0.04 -0.12 -0.04 1.80 1.64 1zflA12 ARG 44 HG2 -0.04 0.05 0.04 -0.04 1.67 1.67 1zflA12 ARG 44 HG3 -0.05 0.02 0.03 -0.04 1.67 1.63 1zflA12 ARG 44 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1zflA12 ARG 44 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 1zflA12 GLU 45 H -0.14 -0.01 -0.64 -0.55 8.60 7.27 1zflA12 GLU 45 HA -0.14 0.00 0.24 -0.75 4.29 3.64 1zflA12 GLU 45 HB2 -0.32 -0.03 0.06 -0.04 2.09 1.76 1zflA12 GLU 45 HB3 -0.50 0.05 -0.08 -0.04 1.99 1.43 1zflA12 GLU 45 HG2 -0.23 -0.01 0.02 -0.04 2.34 2.07 1zflA12 GLU 45 HG3 -0.16 -0.01 0.07 -0.04 2.34 2.19 1zflA12 GLY 46 H -0.28 0.24 -0.70 -0.55 8.43 7.15 1zflA12 GLY 46 HA2 -0.14 0.13 0.58 -0.51 4.01 4.07 1zflA12 GLY 46 HA3 -0.22 -0.02 0.30 -0.51 4.01 3.56 1zflA12 ALA 47 H -0.10 0.39 -0.07 -0.55 8.40 8.08 1zflA12 ALA 47 HA -0.07 0.17 0.92 -0.75 4.34 4.60 1zflA12 ALA 47 HB3 -0.05 0.10 -0.01 -0.04 1.41 1.41 1zflA12 VAL 48 H -0.03 0.22 0.02 -0.55 8.24 7.90 1zflA12 VAL 48 HA 0.03 0.20 0.71 -0.75 4.13 4.31 1zflA12 VAL 48 HB -0.01 0.00 0.05 -0.04 2.12 2.12 1zflA12 VAL 48 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.93 1zflA12 VAL 48 HG23 0.02 0.00 0.13 -0.04 0.95 1.06 1zflA12 GLU 49 H 0.04 0.04 -0.58 -0.55 8.60 7.56 1zflA12 GLU 49 HA 0.08 0.27 0.87 -0.75 4.29 4.75 1zflA12 GLU 49 HB2 0.05 -0.22 0.22 -0.04 2.09 2.09 1zflA12 GLU 49 HB3 0.08 -0.00 0.22 -0.04 1.99 2.24 1zflA12 GLU 49 HG2 0.02 0.09 -0.05 -0.04 2.34 2.36 1zflA12 GLU 49 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1zflA12 TRP 50 H 0.16 0.13 -0.07 -0.55 7.97 7.64 1zflA12 TRP 50 HA 0.04 -0.12 0.36 -0.75 4.62 4.15 1zflA12 TRP 50 HB2 0.02 0.07 0.38 -0.04 3.23 3.65 1zflA12 TRP 50 HB3 0.01 0.07 0.01 -0.04 3.23 3.29 1zflA12 TRP 50 HD1 0.05 -0.16 0.06 -0.04 7.22 7.13 1zflA12 TRP 50 HE1 0.03 -0.00 -0.09 -0.04 10.20 10.10 1zflA12 TRP 50 HE3 0.01 0.06 -0.05 -0.04 7.59 7.57 1zflA12 TRP 50 HZ2 0.02 0.00 -0.05 -0.04 7.44 7.37 1zflA12 TRP 50 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 1zflA12 TRP 50 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1zflA12 VAL 51 H 0.33 0.16 0.15 -0.55 8.24 8.33 1zflA12 VAL 51 HA -0.48 0.10 0.32 -0.75 4.13 3.31 1zflA12 VAL 51 HB -0.07 0.08 -0.04 -0.04 2.12 2.05 1zflA12 VAL 51 HG13 -0.23 -0.01 0.16 -0.04 0.97 0.85 1zflA12 VAL 51 HG23 0.02 -0.01 -0.38 -0.04 0.95 0.53 1zflA12 PRO 52 HA 0.11 -0.03 0.40 -0.51 4.44 4.42 1zflA12 PRO 52 HB2 -0.01 0.11 0.07 -0.04 2.28 2.41 1zflA12 PRO 52 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1zflA12 PRO 52 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 1zflA12 PRO 52 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 1zflA12 PRO 52 HD2 -0.14 0.12 0.20 -0.04 3.68 3.82 1zflA12 PRO 52 HD3 -0.16 0.13 0.14 -0.04 3.65 3.73 1zflA12 TYR 53 H 0.30 0.02 0.23 -0.55 8.29 8.30 1zflA12 TYR 53 HA 0.06 0.16 0.35 -0.75 4.56 4.38 1zflA12 TYR 53 HB2 0.09 -0.00 -0.08 -0.04 3.06 3.02 1zflA12 TYR 53 HB3 0.09 -0.05 0.07 -0.04 2.98 3.04 1zflA12 TYR 53 HD2 0.05 -0.15 -0.09 -0.04 7.15 6.92 1zflA12 TYR 53 HE2 0.02 0.13 -0.25 -0.04 6.85 6.71 1zflA12 SER 54 H -0.10 0.04 0.21 -0.55 8.46 8.06 1zflA12 SER 54 HA -0.67 0.15 0.53 -0.75 4.49 3.75 1zflA12 SER 54 HB2 -0.11 -0.02 0.05 -0.04 3.95 3.83 1zflA12 SER 54 HB3 -0.16 -0.00 0.18 -0.04 3.93 3.91 1zflA12 THR 55 H -0.07 -0.12 0.14 -0.55 8.28 7.69 1zflA12 THR 55 HA 0.02 0.18 0.56 -0.75 4.39 4.39 1zflA12 THR 55 HB 0.09 -0.11 0.04 -0.04 4.32 4.30 1zflA12 THR 55 HG23 0.05 0.02 0.03 -0.04 1.22 1.27 1zflA12 GLY 56 H 0.35 -0.13 0.28 -0.55 8.43 8.38 1zflA12 GLY 56 HA2 0.16 0.10 0.62 -0.51 4.01 4.38 1zflA12 GLY 56 HA3 0.14 0.14 0.31 -0.51 4.01 4.09 1zflA12 GLN 57 H 0.28 0.06 0.27 -0.55 8.47 8.54 1zflA12 GLN 57 HA 0.17 0.02 0.52 -0.75 4.36 4.32 1zflA12 GLN 57 HB2 0.39 -0.04 -0.01 -0.04 2.15 2.46 1zflA12 GLN 57 HB3 0.37 0.17 -0.27 -0.04 2.02 2.25 1zflA12 GLN 57 HG2 0.29 -0.00 -0.32 -0.04 2.40 2.32 1zflA12 GLN 57 HG3 0.53 0.06 -0.24 -0.04 2.39 2.70 1zflA12 GLN 57 HE21 0.15 0.05 -0.15 -0.04 6.97 6.99 1zflA12 GLN 57 HE22 0.20 -0.05 -0.12 -0.04 7.69 7.68 1zflA12 CYS 58 H 0.25 0.29 0.13 -0.55 8.50 8.62 1zflA12 CYS 58 HA 0.17 0.18 0.85 -0.75 4.58 5.03 1zflA12 CYS 58 HB2 0.20 -0.15 0.09 -0.04 2.97 3.07 1zflA12 CYS 58 HB3 0.21 0.11 -0.04 -0.04 2.97 3.21 1zflA12 ARG 59 H 0.22 0.35 0.33 -0.55 8.46 8.81 1zflA12 ARG 59 HA 0.10 0.03 0.70 -0.75 4.34 4.42 1zflA12 ARG 59 HB2 0.24 0.05 -0.52 -0.04 1.90 1.63 1zflA12 ARG 59 HB3 0.14 0.08 0.16 -0.04 1.80 2.14 1zflA12 ARG 59 HG2 0.03 -0.01 -0.39 -0.04 1.67 1.26 1zflA12 ARG 59 HG3 0.06 -0.17 -0.16 -0.04 1.67 1.36 1zflA12 ARG 59 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1zflA12 ARG 59 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.04 1zflA12 THR 60 H -0.03 0.22 0.24 -0.55 8.28 8.16 1zflA12 THR 60 HA -0.33 0.22 0.83 -0.75 4.39 4.35 1zflA12 THR 60 HB -0.23 0.00 -0.05 -0.04 4.32 4.00 1zflA12 THR 60 HG23 -1.45 0.00 -0.22 -0.04 1.22 -0.49 1zflA12 THR 61 H -0.37 0.61 0.19 -0.55 8.28 8.16 1zflA12 THR 61 HA -0.14 0.10 0.94 -0.75 4.39 4.53 1zflA12 THR 61 HB -0.12 0.03 0.07 -0.04 4.32 4.26 1zflA12 THR 61 HG23 -0.07 0.05 0.03 -0.04 1.22 1.18 1zflA12 CYS 62 H -0.11 0.14 0.18 -0.55 8.50 8.16 1zflA12 CYS 62 HA -0.01 0.16 1.04 -0.75 4.58 5.02 1zflA12 CYS 62 HB2 -0.04 -0.02 0.11 -0.04 2.97 2.98 1zflA12 CYS 62 HB3 0.00 0.03 0.00 -0.04 2.97 2.96 1zflA12 ILE 63 H 0.07 0.58 0.45 -0.55 8.25 8.80 1zflA12 ILE 63 HA 0.02 0.06 0.61 -0.75 4.18 4.12 1zflA12 ILE 63 HB 0.06 0.07 0.13 -0.04 1.89 2.10 1zflA12 ILE 63 HG12 0.21 -0.02 0.03 -0.04 1.49 1.67 1zflA12 ILE 63 HG13 0.31 -0.02 -0.10 -0.04 1.21 1.36 1zflA12 ILE 63 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.67 1zflA12 ILE 63 HD13 0.17 -0.08 -0.37 -0.04 0.88 0.56 1zflA12 PRO 64 HA 0.09 0.06 0.50 -0.51 4.44 4.58 1zflA12 PRO 64 HB2 0.07 0.15 -0.10 -0.04 2.28 2.36 1zflA12 PRO 64 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 1zflA12 PRO 64 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1zflA12 PRO 64 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1zflA12 PRO 64 HD2 0.04 0.16 0.19 -0.04 3.68 4.03 1zflA12 PRO 64 HD3 0.02 0.12 0.26 -0.04 3.65 4.01 1zflA12 TYR 65 H 0.20 0.13 -0.07 -0.55 8.29 8.01 1zflA12 TYR 65 HA 0.06 0.17 0.33 -0.75 4.56 4.36 1zflA12 TYR 65 HB2 0.03 -0.04 -0.26 -0.04 3.06 2.76 1zflA12 TYR 65 HB3 0.03 -0.16 0.13 -0.04 2.98 2.94 1zflA12 TYR 65 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 1zflA12 TYR 65 HE2 0.05 -0.03 0.02 -0.04 6.85 6.85 1zflA12 VAL 66 H -0.01 0.08 0.07 -0.55 8.24 7.84 1zflA12 VAL 66 HA -0.07 0.19 0.50 -0.75 4.13 4.00 1zflA12 VAL 66 HB -0.23 0.03 0.07 -0.04 2.12 1.95 1zflA12 VAL 66 HG13 0.07 -0.03 0.03 -0.04 0.97 1.00 1zflA12 VAL 66 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.83 1zflA12 GLU 67 H 0.11 0.01 -0.09 -0.55 8.60 8.08 1zflA12 GLU 67 HA 0.06 0.03 0.15 -0.75 4.29 3.77 1zflA12 GLU 67 HB2 0.07 -0.06 -0.37 -0.04 2.09 1.69 1zflA12 GLU 67 HB3 0.04 0.18 -0.06 -0.04 1.99 2.10 1zflA12 GLU 67 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 1zflA12 GLU 67 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.30