============================================================================= 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 -4.842 -10.808 -5.742 -99.200 -91.000 PHE 9 1.000 -1.792 2.301 -2.446 -99.200 -91.000 TYR 12 0.840 8.352 3.013 -1.743 -99.200 -91.000 PHE 20 1.000 -1.701 3.228 2.619 -99.200 -91.000 HIS 37 0.900 5.410 -4.638 -3.248 -99.200 -91.000 TRP 42 1.040 8.233 -4.176 2.334 -99.200 -91.000 TRP6 42 1.020 6.375 -3.013 3.207 -99.200 -91.000 TRP 50 1.040 -5.334 3.116 7.868 -99.200 -91.000 TRP6 50 1.020 -5.863 5.371 7.416 -99.200 -91.000 TYR 53 0.840 -11.893 1.240 -3.746 -99.200 -91.000 TYR 65 0.840 12.551 2.758 4.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA15 GLY 1 HA2 -0.03 -0.12 0.12 -0.51 4.01 3.47 1zflA15 GLY 1 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.61 1zflA15 SER 2 H -0.05 -0.01 0.07 -0.55 8.46 7.92 1zflA15 SER 2 HA -0.24 0.05 0.34 -0.75 4.49 3.88 1zflA15 SER 2 HB2 -0.09 -0.11 0.14 -0.04 3.95 3.85 1zflA15 SER 2 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.86 1zflA15 HIS 3 H -0.46 0.19 0.11 -0.55 8.41 7.70 1zflA15 HIS 3 HA 0.01 0.16 0.74 -0.75 4.63 4.78 1zflA15 HIS 3 HB2 0.01 -0.17 0.14 -0.04 3.26 3.20 1zflA15 HIS 3 HB3 0.01 0.13 -0.08 -0.04 3.20 3.21 1zflA15 HIS 3 HD2 0.01 0.09 -0.09 -0.04 6.97 6.94 1zflA15 HIS 3 HE1 0.01 0.20 -0.16 -0.04 7.75 7.76 1zflA15 THR 4 H 0.15 0.07 0.12 -0.55 8.28 8.08 1zflA15 THR 4 HA 0.07 0.05 0.43 -0.75 4.39 4.19 1zflA15 THR 4 HB 0.05 -0.01 -0.00 -0.04 4.32 4.33 1zflA15 THR 4 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1zflA15 PRO 5 HA 0.08 -0.03 0.29 -0.51 4.44 4.27 1zflA15 PRO 5 HB2 0.08 0.17 -0.10 -0.04 2.28 2.38 1zflA15 PRO 5 HB3 0.02 -0.04 0.11 -0.04 2.02 2.06 1zflA15 PRO 5 HG2 -0.32 0.06 0.02 -0.04 2.03 1.75 1zflA15 PRO 5 HG3 -0.05 0.01 0.06 -0.04 2.03 2.02 1zflA15 PRO 5 HD2 0.09 0.02 -0.01 -0.04 3.68 3.74 1zflA15 PRO 5 HD3 0.03 0.05 0.16 -0.04 3.65 3.85 1zflA15 ASP 6 H 0.09 0.00 0.08 -0.55 8.40 8.02 1zflA15 ASP 6 HA 0.03 -0.02 -0.01 -0.75 4.63 3.87 1zflA15 ASP 6 HB2 0.00 0.10 -0.43 -0.04 2.71 2.33 1zflA15 ASP 6 HB3 -0.00 -0.15 0.04 -0.04 2.70 2.55 1zflA15 GLU 7 H 0.01 0.48 0.06 -0.55 8.60 8.60 1zflA15 GLU 7 HA -0.07 0.16 0.67 -0.75 4.29 4.29 1zflA15 GLU 7 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1zflA15 GLU 7 HB3 -0.05 -0.07 0.22 -0.04 1.99 2.04 1zflA15 GLU 7 HG2 0.02 0.18 0.29 -0.04 2.34 2.78 1zflA15 GLU 7 HG3 0.00 -0.06 0.08 -0.04 2.34 2.33 1zflA15 SER 8 H 0.01 0.15 0.28 -0.55 8.46 8.36 1zflA15 SER 8 HA -0.11 0.24 1.18 -0.75 4.49 5.04 1zflA15 SER 8 HB2 0.14 0.19 0.07 -0.04 3.95 4.30 1zflA15 SER 8 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1zflA15 PHE 9 H -0.39 0.65 0.26 -0.55 8.34 8.31 1zflA15 PHE 9 HA -0.01 0.21 0.88 -0.75 4.62 4.94 1zflA15 PHE 9 HB2 -0.04 0.07 -0.32 -0.04 3.15 2.82 1zflA15 PHE 9 HB3 -0.02 0.00 -0.32 -0.04 3.06 2.68 1zflA15 PHE 9 HD2 -0.03 -0.02 -0.32 -0.04 7.28 6.86 1zflA15 PHE 9 HE2 -0.37 0.01 -0.11 -0.04 7.38 6.87 1zflA15 PHE 9 HZ -0.46 -0.01 -0.20 -0.04 7.32 6.61 1zflA15 LEU 10 H -0.01 0.51 0.13 -0.55 8.37 8.46 1zflA15 LEU 10 HA -0.36 0.14 0.63 -0.75 4.35 4.01 1zflA15 LEU 10 HB2 -0.54 0.08 0.08 -0.04 1.64 1.22 1zflA15 LEU 10 HB3 -1.35 -0.02 0.06 -0.04 1.64 0.29 1zflA15 LEU 10 HG -1.10 0.01 -0.17 -0.04 1.64 0.34 1zflA15 LEU 10 HD13 -1.71 -0.00 -0.11 -0.04 0.93 -0.93 1zflA15 LEU 10 HD23 -1.15 0.00 -0.33 -0.04 0.89 -0.63 1zflA15 CYS 11 H 0.08 0.78 0.18 -0.55 8.50 8.99 1zflA15 CYS 11 HA 0.01 -0.02 0.45 -0.75 4.58 4.27 1zflA15 CYS 11 HB2 0.37 0.20 0.21 -0.04 2.97 3.72 1zflA15 CYS 11 HB3 0.16 -0.02 0.20 -0.04 2.97 3.26 1zflA15 TYR 12 H 0.14 0.23 -0.11 -0.55 8.29 8.00 1zflA15 TYR 12 HA -0.05 0.11 0.69 -0.75 4.56 4.56 1zflA15 TYR 12 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 1zflA15 TYR 12 HB3 0.02 0.03 0.07 -0.04 2.98 3.07 1zflA15 TYR 12 HD2 -0.13 0.01 0.03 -0.04 7.15 7.02 1zflA15 TYR 12 HE2 -0.20 -0.05 0.08 -0.04 6.85 6.64 1zflA15 GLN 13 H 0.18 0.74 0.47 -0.55 8.47 9.31 1zflA15 GLN 13 HA 0.09 0.21 0.88 -0.75 4.36 4.79 1zflA15 GLN 13 HB2 0.09 -0.18 -0.02 -0.04 2.15 2.00 1zflA15 GLN 13 HB3 0.07 0.06 0.07 -0.04 2.02 2.18 1zflA15 GLN 13 HG2 0.08 0.35 -0.18 -0.04 2.40 2.60 1zflA15 GLN 13 HG3 0.07 -0.03 -0.18 -0.04 2.39 2.21 1zflA15 GLN 13 HE21 0.06 -0.08 -0.16 -0.04 6.97 6.74 1zflA15 GLN 13 HE22 0.09 -0.06 -0.07 -0.04 7.69 7.62 1zflA15 PRO 14 HA 0.04 0.06 0.33 -0.51 4.44 4.37 1zflA15 PRO 14 HB2 0.04 0.03 -0.03 -0.04 2.28 2.27 1zflA15 PRO 14 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1zflA15 PRO 14 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 1zflA15 PRO 14 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1zflA15 PRO 14 HD2 0.05 0.10 0.17 -0.04 3.68 3.97 1zflA15 PRO 14 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1zflA15 ASP 15 H 0.10 -0.09 -0.83 -0.55 8.40 7.03 1zflA15 ASP 15 HA 0.02 0.14 0.39 -0.75 4.63 4.42 1zflA15 ASP 15 HB2 0.02 0.06 -0.39 -0.04 2.71 2.36 1zflA15 ASP 15 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.64 1zflA15 GLN 16 H 0.22 0.38 0.11 -0.55 8.47 8.63 1zflA15 GLN 16 HA 0.23 0.12 0.58 -0.75 4.36 4.54 1zflA15 GLN 16 HB2 0.10 0.10 -0.46 -0.04 2.15 1.85 1zflA15 GLN 16 HB3 0.09 -0.05 -0.18 -0.04 2.02 1.84 1zflA15 GLN 16 HG2 0.06 -0.03 -0.16 -0.04 2.40 2.23 1zflA15 GLN 16 HG3 0.09 0.04 -0.13 -0.04 2.39 2.35 1zflA15 GLN 16 HE21 0.05 -0.04 -0.25 -0.04 6.97 6.69 1zflA15 GLN 16 HE22 0.05 0.06 -0.05 -0.04 7.69 7.72 1zflA15 VAL 17 H 0.08 0.75 0.34 -0.55 8.24 8.86 1zflA15 VAL 17 HA -0.11 0.19 0.92 -0.75 4.13 4.38 1zflA15 VAL 17 HB -0.23 0.01 -0.10 -0.04 2.12 1.76 1zflA15 VAL 17 HG13 -0.62 -0.01 -0.14 -0.04 0.97 0.17 1zflA15 VAL 17 HG23 -0.33 0.01 -0.18 -0.04 0.95 0.41 1zflA15 CYS 18 H -0.14 0.57 0.06 -0.55 8.50 8.44 1zflA15 CYS 18 HA -0.16 0.45 1.14 -0.75 4.58 5.25 1zflA15 CYS 18 HB2 0.16 0.01 0.16 -0.04 2.97 3.25 1zflA15 CYS 18 HB3 -0.52 -0.01 -0.10 -0.04 2.97 2.29 1zflA15 CYS 19 H -0.10 0.66 0.25 -0.55 8.50 8.76 1zflA15 CYS 19 HA -0.21 0.31 1.04 -0.75 4.58 4.97 1zflA15 CYS 19 HB2 -0.36 -0.08 -0.07 -0.04 2.97 2.42 1zflA15 CYS 19 HB3 0.31 0.02 0.14 -0.04 2.97 3.41 1zflA15 PHE 20 H -0.30 0.64 0.44 -0.55 8.34 8.57 1zflA15 PHE 20 HA -0.33 0.23 1.03 -0.75 4.62 4.80 1zflA15 PHE 20 HB2 -1.84 -0.01 0.00 -0.04 3.15 1.27 1zflA15 PHE 20 HB3 -0.44 -0.08 0.00 -0.04 3.06 2.51 1zflA15 PHE 20 HD2 -0.29 0.09 -0.04 -0.04 7.28 7.00 1zflA15 PHE 20 HE2 -0.52 0.02 -0.04 -0.04 7.38 6.80 1zflA15 PHE 20 HZ -0.31 -0.00 -0.10 -0.04 7.32 6.86 1zflA15 ILE 21 H -0.11 0.21 0.17 -0.55 8.25 7.96 1zflA15 ILE 21 HA -0.16 0.31 1.17 -0.75 4.18 4.75 1zflA15 ILE 21 HB -0.03 -0.15 0.15 -0.04 1.89 1.82 1zflA15 ILE 21 HG12 -0.03 0.09 -0.14 -0.04 1.49 1.37 1zflA15 ILE 21 HG13 -0.11 -0.04 -0.79 -0.04 1.21 0.23 1zflA15 ILE 21 HG23 0.02 -0.05 -0.25 -0.04 0.93 0.61 1zflA15 ILE 21 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 1zflA15 CYS 22 H -0.03 0.40 0.07 -0.55 8.50 8.39 1zflA15 CYS 22 HA -0.10 0.15 0.76 -0.75 4.58 4.63 1zflA15 CYS 22 HB2 -0.03 -0.02 -0.10 -0.04 2.97 2.77 1zflA15 CYS 22 HB3 -0.05 -0.03 0.01 -0.04 2.97 2.87 1zflA15 ARG 23 H -0.20 0.16 0.16 -0.55 8.46 8.03 1zflA15 ARG 23 HA 0.00 0.17 0.88 -0.75 4.34 4.64 1zflA15 ARG 23 HB2 0.03 0.23 0.08 -0.04 1.90 2.20 1zflA15 ARG 23 HB3 0.02 -0.12 0.01 -0.04 1.80 1.67 1zflA15 ARG 23 HG2 0.08 -0.02 -0.05 -0.04 1.67 1.64 1zflA15 ARG 23 HG3 0.01 -0.06 -0.23 -0.04 1.67 1.34 1zflA15 ARG 23 HD2 0.04 0.05 -0.30 -0.04 3.22 2.97 1zflA15 ARG 23 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1zflA15 GLY 24 H -0.15 -0.18 -0.11 -0.55 8.43 7.45 1zflA15 GLY 24 HA2 -0.03 0.05 0.21 -0.51 4.01 3.73 1zflA15 GLY 24 HA3 -0.01 0.22 0.84 -0.51 4.01 4.56 1zflA15 ALA 25 H -0.15 -0.04 0.04 -0.55 8.40 7.71 1zflA15 ALA 25 HA 0.29 0.03 0.22 -0.75 4.34 4.12 1zflA15 ALA 25 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 1zflA15 ALA 26 H 0.15 -0.01 -0.02 -0.55 8.40 7.97 1zflA15 ALA 26 HA 0.04 0.14 0.56 -0.75 4.34 4.32 1zflA15 ALA 26 HB3 0.04 -0.02 0.04 -0.04 1.41 1.44 1zflA15 PRO 27 HA -0.05 -0.02 0.37 -0.51 4.44 4.22 1zflA15 PRO 27 HB2 -0.13 0.01 -0.08 -0.04 2.28 2.03 1zflA15 PRO 27 HB3 -0.06 0.00 0.13 -0.04 2.02 2.05 1zflA15 PRO 27 HG2 -0.05 -0.10 0.21 -0.04 2.03 2.05 1zflA15 PRO 27 HG3 -0.02 0.14 0.24 -0.04 2.03 2.36 1zflA15 PRO 27 HD2 0.05 -0.28 0.22 -0.04 3.68 3.63 1zflA15 PRO 27 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1zflA15 LEU 28 H -0.08 0.07 0.17 -0.55 8.37 7.98 1zflA15 LEU 28 HA -0.16 0.25 0.82 -0.75 4.35 4.50 1zflA15 LEU 28 HB2 -0.07 -0.08 0.01 -0.04 1.64 1.46 1zflA15 LEU 28 HB3 -0.08 0.05 0.01 -0.04 1.64 1.58 1zflA15 LEU 28 HG -0.07 0.25 -0.27 -0.04 1.64 1.50 1zflA15 LEU 28 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1zflA15 LEU 28 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.77 1zflA15 PRO 29 HA -0.15 -0.01 0.28 -0.51 4.44 4.05 1zflA15 PRO 29 HB2 -0.07 -0.02 0.20 -0.04 2.28 2.36 1zflA15 PRO 29 HB3 -0.08 0.10 0.03 -0.04 2.02 2.04 1zflA15 PRO 29 HG2 -0.09 -0.00 0.09 -0.04 2.03 1.99 1zflA15 PRO 29 HG3 -0.16 0.19 0.08 -0.04 2.03 2.10 1zflA15 PRO 29 HD2 -0.10 0.09 0.15 -0.04 3.68 3.78 1zflA15 PRO 29 HD3 -0.19 0.15 0.15 -0.04 3.65 3.73 1zflA15 SER 30 H -0.10 0.00 0.35 -0.55 8.46 8.17 1zflA15 SER 30 HA -0.04 0.18 0.79 -0.75 4.49 4.66 1zflA15 SER 30 HB2 -0.04 -0.04 0.02 -0.04 3.95 3.85 1zflA15 SER 30 HB3 -0.05 0.06 -0.12 -0.04 3.93 3.78 1zflA15 GLU 31 H -0.07 0.16 0.17 -0.55 8.60 8.31 1zflA15 GLU 31 HA -0.02 0.19 0.71 -0.75 4.29 4.42 1zflA15 GLU 31 HB2 -0.03 0.01 0.21 -0.04 2.09 2.24 1zflA15 GLU 31 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 1zflA15 GLU 31 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.17 1zflA15 GLU 31 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.23 1zflA15 GLY 32 H -0.04 0.27 -0.63 -0.55 8.43 7.49 1zflA15 GLY 32 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 1zflA15 GLY 32 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 1zflA15 GLU 33 H 0.07 0.39 0.12 -0.55 8.60 8.63 1zflA15 GLU 33 HA 0.06 0.22 0.68 -0.75 4.29 4.50 1zflA15 GLU 33 HB2 0.31 -0.11 0.34 -0.04 2.09 2.59 1zflA15 GLU 33 HB3 0.25 0.01 0.22 -0.04 1.99 2.42 1zflA15 GLU 33 HG2 0.08 0.10 -0.01 -0.04 2.34 2.48 1zflA15 GLU 33 HG3 0.10 -0.09 -0.13 -0.04 2.34 2.19 1zflA15 CYS 34 H 0.02 -0.01 -0.25 -0.55 8.50 7.71 1zflA15 CYS 34 HA 0.00 0.14 -1.32 -0.75 4.58 2.65 1zflA15 CYS 34 HB2 -0.21 0.06 -0.24 -0.04 2.97 2.53 1zflA15 CYS 34 HB3 0.32 0.00 -0.16 -0.04 2.97 3.09 1zflA15 ASN 35 H 0.14 0.29 0.27 -0.55 8.53 8.68 1zflA15 ASN 35 HA 0.02 0.20 0.83 -0.75 4.76 5.05 1zflA15 ASN 35 HB2 0.27 -0.03 0.15 -0.04 2.88 3.23 1zflA15 ASN 35 HB3 0.07 0.04 0.10 -0.04 2.79 2.96 1zflA15 ASN 35 HD21 0.00 0.01 0.08 -0.04 7.03 7.08 1zflA15 ASN 35 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1zflA15 PRO 36 HA 0.07 0.02 0.40 -0.51 4.44 4.43 1zflA15 PRO 36 HB2 0.01 0.01 0.07 -0.04 2.28 2.34 1zflA15 PRO 36 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1zflA15 PRO 36 HG2 0.01 0.01 0.15 -0.04 2.03 2.17 1zflA15 PRO 36 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1zflA15 PRO 36 HD2 0.02 0.09 0.25 -0.04 3.68 4.01 1zflA15 PRO 36 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1zflA15 HIS 37 H 0.13 0.35 0.26 -0.55 8.41 8.60 1zflA15 HIS 37 HA -0.01 0.07 0.66 -0.75 4.63 4.59 1zflA15 HIS 37 HB2 -0.04 0.10 -0.11 -0.04 3.26 3.17 1zflA15 HIS 37 HB3 -0.06 -0.05 0.04 -0.04 3.20 3.09 1zflA15 HIS 37 HD2 -0.08 0.08 -0.01 -0.04 6.97 6.92 1zflA15 HIS 37 HE1 0.11 -0.15 -0.09 -0.04 7.75 7.59 1zflA15 PRO 38 HA -0.04 0.00 0.48 -0.51 4.44 4.37 1zflA15 PRO 38 HB2 -0.12 -0.21 0.15 -0.04 2.28 2.05 1zflA15 PRO 38 HB3 -0.10 0.06 0.12 -0.04 2.02 2.06 1zflA15 PRO 38 HG2 -0.09 0.04 0.09 -0.04 2.03 2.03 1zflA15 PRO 38 HG3 -0.06 0.08 0.12 -0.04 2.03 2.13 1zflA15 PRO 38 HD2 -0.11 0.15 0.09 -0.04 3.68 3.76 1zflA15 PRO 38 HD3 -0.02 0.10 0.05 -0.04 3.65 3.74 1zflA15 THR 39 H -0.12 0.02 -0.05 -0.55 8.28 7.58 1zflA15 THR 39 HA 0.15 0.08 0.44 -0.75 4.39 4.32 1zflA15 THR 39 HB -0.01 0.19 -0.15 -0.04 4.32 4.31 1zflA15 THR 39 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 1zflA15 ALA 40 H -0.31 0.06 -0.01 -0.55 8.40 7.60 1zflA15 ALA 40 HA -0.00 0.17 0.33 -0.75 4.34 4.08 1zflA15 ALA 40 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 1zflA15 PRO 41 HA 0.08 0.14 0.32 -0.51 4.44 4.47 1zflA15 PRO 41 HB2 0.10 0.02 0.14 -0.04 2.28 2.50 1zflA15 PRO 41 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1zflA15 PRO 41 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1zflA15 PRO 41 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 1zflA15 PRO 41 HD2 0.12 0.10 0.10 -0.04 3.68 3.96 1zflA15 PRO 41 HD3 0.05 0.11 0.20 -0.04 3.65 3.97 1zflA15 TRP 42 H 0.34 0.46 -0.86 -0.55 7.97 7.36 1zflA15 TRP 42 HA -0.02 0.23 0.76 -0.75 4.62 4.84 1zflA15 TRP 42 HB2 0.03 0.01 -0.28 -0.04 3.23 2.95 1zflA15 TRP 42 HB3 -0.18 -0.07 -0.09 -0.04 3.23 2.86 1zflA15 TRP 42 HD1 -0.04 0.01 -0.08 -0.04 7.22 7.08 1zflA15 TRP 42 HE1 -0.13 -0.02 -0.08 -0.04 10.20 9.93 1zflA15 TRP 42 HE3 -0.24 0.06 -0.92 -0.04 7.59 6.44 1zflA15 TRP 42 HZ2 -0.22 0.01 -0.13 -0.04 7.44 7.06 1zflA15 TRP 42 HZ3 -0.24 -0.01 -0.07 -0.04 7.13 6.77 1zflA15 TRP 42 HH2 -0.22 0.11 -0.16 -0.04 7.19 6.87 1zflA15 CYS 43 H 0.45 0.08 -0.04 -0.55 8.50 8.44 1zflA15 CYS 43 HA 0.33 0.11 0.47 -0.75 4.58 4.74 1zflA15 CYS 43 HB2 0.29 -0.07 0.01 -0.04 2.97 3.16 1zflA15 CYS 43 HB3 0.11 0.10 -0.08 -0.04 2.97 3.07 1zflA15 ARG 44 H 0.16 0.31 -0.09 -0.55 8.46 8.29 1zflA15 ARG 44 HA 0.05 0.05 0.27 -0.75 4.34 3.96 1zflA15 ARG 44 HB2 0.08 0.33 0.10 -0.04 1.90 2.38 1zflA15 ARG 44 HB3 0.04 -0.05 -0.14 -0.04 1.80 1.61 1zflA15 ARG 44 HG2 0.04 -0.02 0.05 -0.04 1.67 1.71 1zflA15 ARG 44 HG3 0.06 0.04 0.02 -0.04 1.67 1.74 1zflA15 ARG 44 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1zflA15 ARG 44 HD3 0.02 0.01 -0.11 -0.04 3.22 3.10 1zflA15 GLU 45 H -0.02 0.01 -0.92 -0.55 8.60 7.12 1zflA15 GLU 45 HA -0.07 -0.03 0.20 -0.75 4.29 3.63 1zflA15 GLU 45 HB2 -0.23 0.15 -0.04 -0.04 2.09 1.92 1zflA15 GLU 45 HB3 -0.19 0.02 -0.13 -0.04 1.99 1.65 1zflA15 GLU 45 HG2 -0.17 -0.03 -0.04 -0.04 2.34 2.05 1zflA15 GLU 45 HG3 -0.18 -0.05 -0.14 -0.04 2.34 1.93 1zflA15 GLY 46 H -0.07 0.09 -0.28 -0.55 8.43 7.62 1zflA15 GLY 46 HA2 -0.03 -0.05 0.27 -0.51 4.01 3.70 1zflA15 GLY 46 HA3 -0.04 0.22 0.99 -0.51 4.01 4.68 1zflA15 ALA 47 H -0.04 0.07 -0.02 -0.55 8.40 7.87 1zflA15 ALA 47 HA -0.06 0.14 0.57 -0.75 4.34 4.24 1zflA15 ALA 47 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.32 1zflA15 VAL 48 H -0.00 0.17 0.15 -0.55 8.24 8.01 1zflA15 VAL 48 HA 0.00 0.25 0.94 -0.75 4.13 4.57 1zflA15 VAL 48 HB 0.04 -0.08 0.30 -0.04 2.12 2.34 1zflA15 VAL 48 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1zflA15 VAL 48 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1zflA15 GLU 49 H 0.08 0.23 0.27 -0.55 8.60 8.63 1zflA15 GLU 49 HA 0.11 -0.15 0.48 -0.75 4.29 3.98 1zflA15 GLU 49 HB2 0.04 0.00 -0.47 -0.04 2.09 1.62 1zflA15 GLU 49 HB3 0.06 0.07 -0.09 -0.04 1.99 1.99 1zflA15 GLU 49 HG2 0.07 -0.17 0.23 -0.04 2.34 2.43 1zflA15 GLU 49 HG3 0.04 0.12 0.15 -0.04 2.34 2.62 1zflA15 TRP 50 H 0.25 0.14 -0.10 -0.55 7.97 7.72 1zflA15 TRP 50 HA 0.03 0.16 0.86 -0.75 4.62 4.92 1zflA15 TRP 50 HB2 0.07 0.06 0.03 -0.04 3.23 3.35 1zflA15 TRP 50 HB3 0.12 0.08 0.09 -0.04 3.23 3.47 1zflA15 TRP 50 HD1 -0.01 0.01 -0.13 -0.04 7.22 7.06 1zflA15 TRP 50 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 1zflA15 TRP 50 HE3 0.12 0.05 0.06 -0.04 7.59 7.77 1zflA15 TRP 50 HZ2 0.08 0.00 -0.02 -0.04 7.44 7.46 1zflA15 TRP 50 HZ3 0.08 0.00 -0.00 -0.04 7.13 7.17 1zflA15 TRP 50 HH2 0.08 0.00 -0.01 -0.04 7.19 7.22 1zflA15 VAL 51 H 0.27 0.06 0.13 -0.55 8.24 8.14 1zflA15 VAL 51 HA 0.03 0.06 0.41 -0.75 4.13 3.87 1zflA15 VAL 51 HB 0.10 0.05 0.08 -0.04 2.12 2.32 1zflA15 VAL 51 HG13 -0.19 -0.01 0.08 -0.04 0.97 0.81 1zflA15 VAL 51 HG23 0.48 -0.02 0.05 -0.04 0.95 1.42 1zflA15 PRO 52 HA 0.13 0.02 0.40 -0.51 4.44 4.47 1zflA15 PRO 52 HB2 0.06 -0.00 -0.07 -0.04 2.28 2.23 1zflA15 PRO 52 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1zflA15 PRO 52 HG2 0.03 0.03 0.07 -0.04 2.03 2.13 1zflA15 PRO 52 HG3 0.04 0.06 0.11 -0.04 2.03 2.21 1zflA15 PRO 52 HD2 0.04 0.06 0.20 -0.04 3.68 3.95 1zflA15 PRO 52 HD3 0.04 0.17 0.22 -0.04 3.65 4.03 1zflA15 TYR 53 H 0.21 0.10 0.12 -0.55 8.29 8.17 1zflA15 TYR 53 HA 0.09 0.21 0.54 -0.75 4.56 4.65 1zflA15 TYR 53 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.04 1zflA15 TYR 53 HB3 0.06 0.02 0.19 -0.04 2.98 3.21 1zflA15 TYR 53 HD2 0.06 -0.06 -0.11 -0.04 7.15 7.00 1zflA15 TYR 53 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.74 1zflA15 SER 54 H 0.18 0.52 0.34 -0.55 8.46 8.96 1zflA15 SER 54 HA -0.12 0.16 0.64 -0.75 4.49 4.41 1zflA15 SER 54 HB2 0.03 0.04 -0.05 -0.04 3.95 3.93 1zflA15 SER 54 HB3 -0.02 0.00 0.15 -0.04 3.93 4.02 1zflA15 THR 55 H 0.21 -0.11 0.16 -0.55 8.28 8.00 1zflA15 THR 55 HA 0.08 0.18 0.65 -0.75 4.39 4.54 1zflA15 THR 55 HB 0.10 0.14 -0.02 -0.04 4.32 4.49 1zflA15 THR 55 HG23 0.19 -0.03 0.02 -0.04 1.22 1.36 1zflA15 GLY 56 H 0.20 -0.03 0.27 -0.55 8.43 8.32 1zflA15 GLY 56 HA2 0.07 0.06 0.54 -0.51 4.01 4.17 1zflA15 GLY 56 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 1zflA15 GLN 57 H 0.17 0.14 0.24 -0.55 8.47 8.48 1zflA15 GLN 57 HA -0.03 0.03 0.39 -0.75 4.36 3.99 1zflA15 GLN 57 HB2 0.05 -0.14 -0.00 -0.04 2.15 2.02 1zflA15 GLN 57 HB3 0.21 0.15 -0.05 -0.04 2.02 2.29 1zflA15 GLN 57 HG2 -0.15 0.02 -0.20 -0.04 2.40 2.02 1zflA15 GLN 57 HG3 -0.02 -0.07 -0.53 -0.04 2.39 1.73 1zflA15 GLN 57 HE21 0.25 0.04 -0.11 -0.04 6.97 7.11 1zflA15 GLN 57 HE22 -0.04 -0.06 -0.12 -0.04 7.69 7.43 1zflA15 CYS 58 H 0.07 0.23 0.04 -0.55 8.50 8.29 1zflA15 CYS 58 HA 0.22 0.50 0.81 -0.75 4.58 5.35 1zflA15 CYS 58 HB2 0.17 -0.10 0.01 -0.04 2.97 3.01 1zflA15 CYS 58 HB3 0.09 0.11 0.30 -0.04 2.97 3.43 1zflA15 ARG 59 H 0.08 0.18 0.22 -0.55 8.46 8.39 1zflA15 ARG 59 HA 0.11 -0.15 0.56 -0.75 4.34 4.10 1zflA15 ARG 59 HB2 0.01 0.07 -0.07 -0.04 1.90 1.87 1zflA15 ARG 59 HB3 0.05 0.08 0.15 -0.04 1.80 2.04 1zflA15 ARG 59 HG2 0.02 -0.10 0.24 -0.04 1.67 1.79 1zflA15 ARG 59 HG3 0.01 0.08 -0.03 -0.04 1.67 1.68 1zflA15 ARG 59 HD2 0.05 -0.02 0.10 -0.04 3.22 3.31 1zflA15 ARG 59 HD3 0.04 -0.01 0.08 -0.04 3.22 3.29 1zflA15 THR 60 H 0.02 0.12 0.14 -0.55 8.28 8.01 1zflA15 THR 60 HA -0.28 0.38 0.78 -0.75 4.39 4.52 1zflA15 THR 60 HB -0.54 -0.03 -0.21 -0.04 4.32 3.50 1zflA15 THR 60 HG23 -0.44 -0.02 -0.18 -0.04 1.22 0.54 1zflA15 THR 61 H -0.39 0.61 0.20 -0.55 8.28 8.16 1zflA15 THR 61 HA -0.11 0.07 0.85 -0.75 4.39 4.45 1zflA15 THR 61 HB -0.10 -0.00 0.05 -0.04 4.32 4.22 1zflA15 THR 61 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 1zflA15 CYS 62 H -0.07 0.17 0.18 -0.55 8.50 8.23 1zflA15 CYS 62 HA -0.04 0.38 1.18 -0.75 4.58 5.35 1zflA15 CYS 62 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 1zflA15 CYS 62 HB3 0.00 0.01 -0.03 -0.04 2.97 2.91 1zflA15 ILE 63 H 0.06 0.41 0.32 -0.55 8.25 8.49 1zflA15 ILE 63 HA 0.04 0.12 0.58 -0.75 4.18 4.16 1zflA15 ILE 63 HB 0.04 0.10 -0.04 -0.04 1.89 1.95 1zflA15 ILE 63 HG12 0.20 -0.09 0.05 -0.04 1.49 1.61 1zflA15 ILE 63 HG13 0.04 0.00 -0.15 -0.04 1.21 1.07 1zflA15 ILE 63 HG23 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1zflA15 ILE 63 HD13 0.04 0.10 -0.40 -0.04 0.88 0.58 1zflA15 PRO 64 HA 0.20 0.07 0.69 -0.51 4.44 4.89 1zflA15 PRO 64 HB2 0.08 0.10 0.05 -0.04 2.28 2.47 1zflA15 PRO 64 HB3 0.08 0.05 0.16 -0.04 2.02 2.27 1zflA15 PRO 64 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 1zflA15 PRO 64 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1zflA15 PRO 64 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 1zflA15 PRO 64 HD3 0.05 0.11 0.22 -0.04 3.65 3.98 1zflA15 TYR 65 H 0.39 0.13 -0.09 -0.55 8.29 8.17 1zflA15 TYR 65 HA 0.06 0.24 0.73 -0.75 4.56 4.83 1zflA15 TYR 65 HB2 0.10 -0.02 0.12 -0.04 3.06 3.22 1zflA15 TYR 65 HB3 0.13 0.10 -0.26 -0.04 2.98 2.91 1zflA15 TYR 65 HD2 0.10 0.02 -0.07 -0.04 7.15 7.15 1zflA15 TYR 65 HE2 0.08 0.08 -0.07 -0.04 6.85 6.90 1zflA15 VAL 66 H -0.09 0.07 0.09 -0.55 8.24 7.76 1zflA15 VAL 66 HA -0.15 0.15 0.61 -0.75 4.13 3.99 1zflA15 VAL 66 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1zflA15 VAL 66 HG13 -0.05 0.00 0.03 -0.04 0.97 0.92 1zflA15 VAL 66 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 1zflA15 GLU 67 H -1.65 -0.08 -0.06 -0.55 8.60 6.27 1zflA15 GLU 67 HA -0.45 0.02 0.12 -0.75 4.29 3.23 1zflA15 GLU 67 HB2 -0.49 -0.15 -0.38 -0.04 2.09 1.03 1zflA15 GLU 67 HB3 -0.23 0.28 -0.01 -0.04 1.99 2.00 1zflA15 GLU 67 HG2 0.04 -0.08 -0.05 -0.04 2.34 2.20 1zflA15 GLU 67 HG3 0.05 0.00 -0.43 -0.04 2.34 1.92