============================================================================= 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 -14.309 -10.424 -7.137 -99.200 -91.000 PHE 9 1.000 -1.865 1.394 -2.923 -99.200 -91.000 TYR 12 0.840 8.334 3.215 -2.511 -99.200 -91.000 PHE 20 1.000 -1.150 2.254 2.644 -99.200 -91.000 HIS 37 0.900 6.507 -4.167 -4.390 -99.200 -91.000 TRP 42 1.040 7.372 -4.780 2.706 -99.200 -91.000 TRP6 42 1.020 6.671 -2.589 3.223 -99.200 -91.000 TRP 50 1.040 -9.124 -5.576 10.444 -99.200 -91.000 TRP6 50 1.020 -7.503 -6.232 12.029 -99.200 -91.000 TYR 53 0.840 -9.443 0.043 -3.120 -99.200 -91.000 TYR 65 0.840 13.459 4.903 4.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA14 GLY 1 HA2 -0.01 -0.06 0.13 -0.51 4.01 3.56 1zflA14 GLY 1 HA3 -0.01 -0.09 0.21 -0.51 4.01 3.62 1zflA14 SER 2 H -0.00 0.03 0.06 -0.55 8.46 8.00 1zflA14 SER 2 HA 0.02 0.09 0.52 -0.75 4.49 4.37 1zflA14 SER 2 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 1zflA14 SER 2 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1zflA14 HIS 3 H 0.11 0.06 0.14 -0.55 8.41 8.18 1zflA14 HIS 3 HA -0.00 0.10 0.50 -0.75 4.63 4.48 1zflA14 HIS 3 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.33 1zflA14 HIS 3 HB3 -0.00 -0.00 -0.02 -0.04 3.20 3.14 1zflA14 HIS 3 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 1zflA14 HIS 3 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1zflA14 THR 4 H -0.02 0.14 0.09 -0.55 8.28 7.94 1zflA14 THR 4 HA 0.05 0.21 0.83 -0.75 4.39 4.72 1zflA14 THR 4 HB 0.02 -0.06 0.17 -0.04 4.32 4.40 1zflA14 THR 4 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1zflA14 PRO 5 HA 0.06 -0.02 0.38 -0.51 4.44 4.35 1zflA14 PRO 5 HB2 -0.01 0.14 -0.05 -0.04 2.28 2.31 1zflA14 PRO 5 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.99 1zflA14 PRO 5 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 1zflA14 PRO 5 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1zflA14 PRO 5 HD2 0.03 0.10 0.25 -0.04 3.68 4.01 1zflA14 PRO 5 HD3 0.07 0.22 -0.11 -0.04 3.65 3.80 1zflA14 ASP 6 H 0.01 0.04 0.09 -0.55 8.40 7.99 1zflA14 ASP 6 HA -0.05 -0.04 0.07 -0.75 4.63 3.85 1zflA14 ASP 6 HB2 -0.18 0.06 -0.55 -0.04 2.71 2.01 1zflA14 ASP 6 HB3 -0.09 -0.14 0.04 -0.04 2.70 2.47 1zflA14 GLU 7 H -0.12 0.36 -0.17 -0.55 8.60 8.12 1zflA14 GLU 7 HA -0.06 0.15 0.63 -0.75 4.29 4.25 1zflA14 GLU 7 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 1zflA14 GLU 7 HB3 -0.05 -0.03 0.20 -0.04 1.99 2.07 1zflA14 GLU 7 HG2 -0.13 0.20 0.32 -0.04 2.34 2.69 1zflA14 GLU 7 HG3 -0.07 -0.03 0.11 -0.04 2.34 2.31 1zflA14 SER 8 H -0.04 0.24 0.25 -0.55 8.46 8.37 1zflA14 SER 8 HA 0.06 0.13 1.09 -0.75 4.49 5.02 1zflA14 SER 8 HB2 -0.21 0.32 -0.22 -0.04 3.95 3.79 1zflA14 SER 8 HB3 -0.21 -0.12 0.03 -0.04 3.93 3.59 1zflA14 PHE 9 H 0.34 0.38 0.00 -0.55 8.34 8.51 1zflA14 PHE 9 HA 0.01 0.24 0.78 -0.75 4.62 4.89 1zflA14 PHE 9 HB2 -0.02 0.02 -0.35 -0.04 3.15 2.76 1zflA14 PHE 9 HB3 -0.03 0.06 -0.40 -0.04 3.06 2.65 1zflA14 PHE 9 HD2 -0.07 0.07 -0.30 -0.04 7.28 6.94 1zflA14 PHE 9 HE2 -0.10 -0.02 -0.25 -0.04 7.38 6.97 1zflA14 PHE 9 HZ -0.15 -0.03 -0.52 -0.04 7.32 6.59 1zflA14 LEU 10 H 0.10 0.49 0.15 -0.55 8.37 8.56 1zflA14 LEU 10 HA -0.21 0.07 0.71 -0.75 4.35 4.17 1zflA14 LEU 10 HB2 0.20 0.08 0.12 -0.04 1.64 2.00 1zflA14 LEU 10 HB3 -0.54 -0.00 0.15 -0.04 1.64 1.21 1zflA14 LEU 10 HG 0.08 -0.06 -0.08 -0.04 1.64 1.55 1zflA14 LEU 10 HD13 0.56 0.00 -0.04 -0.04 0.93 1.41 1zflA14 LEU 10 HD23 -0.03 0.00 -0.34 -0.04 0.89 0.48 1zflA14 CYS 11 H -0.22 0.55 0.33 -0.55 8.50 8.61 1zflA14 CYS 11 HA -0.19 -0.11 -0.85 -0.75 4.58 2.67 1zflA14 CYS 11 HB2 -0.02 0.22 0.21 -0.04 2.97 3.34 1zflA14 CYS 11 HB3 -0.11 0.01 -0.09 -0.04 2.97 2.73 1zflA14 TYR 12 H 0.04 0.70 0.08 -0.55 8.29 8.55 1zflA14 TYR 12 HA 0.06 0.14 0.99 -0.75 4.56 5.00 1zflA14 TYR 12 HB2 0.03 -0.04 0.19 -0.04 3.06 3.21 1zflA14 TYR 12 HB3 0.04 0.00 0.06 -0.04 2.98 3.03 1zflA14 TYR 12 HD2 -0.01 0.03 0.09 -0.04 7.15 7.23 1zflA14 TYR 12 HE2 0.04 -0.07 0.03 -0.04 6.85 6.80 1zflA14 GLN 13 H 0.20 0.64 0.40 -0.55 8.47 9.16 1zflA14 GLN 13 HA 0.11 0.24 0.90 -0.75 4.36 4.85 1zflA14 GLN 13 HB2 0.09 -0.23 -0.05 -0.04 2.15 1.92 1zflA14 GLN 13 HB3 0.07 0.07 -0.03 -0.04 2.02 2.09 1zflA14 GLN 13 HG2 0.11 0.37 -0.15 -0.04 2.40 2.69 1zflA14 GLN 13 HG3 0.08 -0.03 -0.21 -0.04 2.39 2.18 1zflA14 GLN 13 HE21 0.06 -0.01 -0.24 -0.04 6.97 6.74 1zflA14 GLN 13 HE22 -0.02 -0.04 -0.20 -0.04 7.69 7.39 1zflA14 PRO 14 HA 0.07 0.08 0.38 -0.51 4.44 4.47 1zflA14 PRO 14 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 1zflA14 PRO 14 HB3 0.03 0.04 0.17 -0.04 2.02 2.22 1zflA14 PRO 14 HG2 0.04 -0.00 0.12 -0.04 2.03 2.14 1zflA14 PRO 14 HG3 0.04 0.12 0.19 -0.04 2.03 2.34 1zflA14 PRO 14 HD2 0.06 0.04 0.14 -0.04 3.68 3.87 1zflA14 PRO 14 HD3 0.07 0.34 0.27 -0.04 3.65 4.29 1zflA14 ASP 15 H 0.09 -0.04 -0.87 -0.55 8.40 7.04 1zflA14 ASP 15 HA -0.02 -0.00 0.59 -0.75 4.63 4.44 1zflA14 ASP 15 HB2 0.03 -0.02 -0.08 -0.04 2.71 2.60 1zflA14 ASP 15 HB3 0.00 0.01 0.17 -0.04 2.70 2.84 1zflA14 GLN 16 H 0.20 0.38 0.09 -0.55 8.47 8.60 1zflA14 GLN 16 HA 0.20 0.08 0.51 -0.75 4.36 4.40 1zflA14 GLN 16 HB2 0.08 0.24 -0.19 -0.04 2.15 2.24 1zflA14 GLN 16 HB3 0.10 -0.07 -0.19 -0.04 2.02 1.82 1zflA14 GLN 16 HG2 0.09 -0.01 -0.11 -0.04 2.40 2.33 1zflA14 GLN 16 HG3 0.11 -0.00 -0.10 -0.04 2.39 2.36 1zflA14 GLN 16 HE21 0.06 -0.01 -0.07 -0.04 6.97 6.91 1zflA14 GLN 16 HE22 0.05 0.01 -0.10 -0.04 7.69 7.61 1zflA14 VAL 17 H 0.13 0.45 0.29 -0.55 8.24 8.57 1zflA14 VAL 17 HA 0.07 0.32 1.02 -0.75 4.13 4.79 1zflA14 VAL 17 HB -0.08 -0.02 -0.02 -0.04 2.12 1.96 1zflA14 VAL 17 HG13 0.00 0.04 0.01 -0.04 0.97 0.98 1zflA14 VAL 17 HG23 -0.28 0.01 -0.16 -0.04 0.95 0.49 1zflA14 CYS 18 H 0.09 0.83 0.27 -0.55 8.50 9.13 1zflA14 CYS 18 HA 0.33 0.29 1.06 -0.75 4.58 5.50 1zflA14 CYS 18 HB2 0.36 -0.02 -0.02 -0.04 2.97 3.25 1zflA14 CYS 18 HB3 0.07 -0.01 -0.22 -0.04 2.97 2.78 1zflA14 CYS 19 H -0.09 0.74 0.33 -0.55 8.50 8.93 1zflA14 CYS 19 HA -0.32 0.09 0.86 -0.75 4.58 4.46 1zflA14 CYS 19 HB2 -2.57 -0.01 0.02 -0.04 2.97 0.37 1zflA14 CYS 19 HB3 -1.05 -0.03 0.04 -0.04 2.97 1.88 1zflA14 PHE 20 H -0.20 0.36 0.26 -0.55 8.34 8.21 1zflA14 PHE 20 HA -0.21 0.41 0.66 -0.75 4.62 4.72 1zflA14 PHE 20 HB2 -1.41 0.03 0.03 -0.04 3.15 1.76 1zflA14 PHE 20 HB3 -0.13 -0.18 -0.00 -0.04 3.06 2.70 1zflA14 PHE 20 HD2 -0.25 -0.04 -0.37 -0.04 7.28 6.58 1zflA14 PHE 20 HE2 -0.09 0.01 -0.10 -0.04 7.38 7.15 1zflA14 PHE 20 HZ -0.06 -0.03 -0.07 -0.04 7.32 7.11 1zflA14 ILE 21 H 0.27 0.26 -0.08 -0.55 8.25 8.15 1zflA14 ILE 21 HA 0.10 0.32 0.93 -0.75 4.18 4.78 1zflA14 ILE 21 HB -0.05 -0.18 0.08 -0.04 1.89 1.69 1zflA14 ILE 21 HG12 -0.11 0.14 -0.11 -0.04 1.49 1.37 1zflA14 ILE 21 HG13 -0.13 -0.17 -0.83 -0.04 1.21 0.04 1zflA14 ILE 21 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.51 1zflA14 ILE 21 HD13 -0.14 -0.02 -0.19 -0.04 0.88 0.50 1zflA14 CYS 22 H -0.20 0.39 -0.07 -0.55 8.50 8.07 1zflA14 CYS 22 HA -0.65 0.17 0.78 -0.75 4.58 4.13 1zflA14 CYS 22 HB2 -1.79 -0.09 0.07 -0.04 2.97 1.12 1zflA14 CYS 22 HB3 -0.53 -0.05 -0.32 -0.04 2.97 2.03 1zflA14 ARG 23 H -0.16 0.12 0.13 -0.55 8.46 8.01 1zflA14 ARG 23 HA -0.08 0.09 0.64 -0.75 4.34 4.23 1zflA14 ARG 23 HB2 0.02 0.12 -0.05 -0.04 1.90 1.95 1zflA14 ARG 23 HB3 0.06 0.09 -0.07 -0.04 1.80 1.85 1zflA14 ARG 23 HG2 0.39 -0.09 0.10 -0.04 1.67 2.03 1zflA14 ARG 23 HG3 0.17 -0.13 -0.01 -0.04 1.67 1.65 1zflA14 ARG 23 HD2 0.05 0.04 -0.09 -0.04 3.22 3.18 1zflA14 ARG 23 HD3 0.06 0.13 -0.03 -0.04 3.22 3.35 1zflA14 GLY 24 H 0.06 -0.17 -0.01 -0.55 8.43 7.76 1zflA14 GLY 24 HA2 -0.15 0.04 0.09 -0.51 4.01 3.48 1zflA14 GLY 24 HA3 -0.05 0.22 0.58 -0.51 4.01 4.24 1zflA14 ALA 25 H 0.16 -0.18 0.01 -0.55 8.40 7.84 1zflA14 ALA 25 HA 0.02 0.12 0.49 -0.75 4.34 4.23 1zflA14 ALA 25 HB3 0.08 -0.02 -0.06 -0.04 1.41 1.37 1zflA14 ALA 26 H 0.10 0.32 0.31 -0.55 8.40 8.59 1zflA14 ALA 26 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1zflA14 ALA 26 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1zflA14 PRO 27 HA 0.07 0.21 0.57 -0.51 4.44 4.78 1zflA14 PRO 27 HB2 0.03 -0.07 0.07 -0.04 2.28 2.27 1zflA14 PRO 27 HB3 0.18 0.04 0.08 -0.04 2.02 2.28 1zflA14 PRO 27 HG2 0.05 0.04 -0.06 -0.04 2.03 2.02 1zflA14 PRO 27 HG3 0.10 0.04 -0.01 -0.04 2.03 2.13 1zflA14 PRO 27 HD2 0.03 0.14 0.14 -0.04 3.68 3.95 1zflA14 PRO 27 HD3 0.03 0.08 0.08 -0.04 3.65 3.79 1zflA14 LEU 28 H 0.00 0.11 0.02 -0.55 8.37 7.95 1zflA14 LEU 28 HA 0.02 0.23 0.82 -0.75 4.35 4.66 1zflA14 LEU 28 HB2 0.02 -0.06 0.05 -0.04 1.64 1.60 1zflA14 LEU 28 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 1zflA14 LEU 28 HG 0.02 0.16 0.00 -0.04 1.64 1.78 1zflA14 LEU 28 HD13 0.03 0.00 -0.12 -0.04 0.93 0.79 1zflA14 LEU 28 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1zflA14 PRO 29 HA -0.00 0.14 0.58 -0.51 4.44 4.64 1zflA14 PRO 29 HB2 0.02 -0.10 -0.05 -0.04 2.28 2.10 1zflA14 PRO 29 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 1zflA14 PRO 29 HG2 0.02 0.07 -0.14 -0.04 2.03 1.93 1zflA14 PRO 29 HG3 0.03 0.05 -0.09 -0.04 2.03 1.98 1zflA14 PRO 29 HD2 0.02 0.17 0.01 -0.04 3.68 3.84 1zflA14 PRO 29 HD3 0.02 0.05 -0.36 -0.04 3.65 3.32 1zflA14 SER 30 H 0.02 0.01 0.16 -0.55 8.46 8.09 1zflA14 SER 30 HA 0.02 0.19 0.66 -0.75 4.49 4.60 1zflA14 SER 30 HB2 0.02 0.01 0.01 -0.04 3.95 3.94 1zflA14 SER 30 HB3 0.01 0.14 -0.13 -0.04 3.93 3.91 1zflA14 GLU 31 H 0.02 0.14 0.19 -0.55 8.60 8.41 1zflA14 GLU 31 HA 0.03 0.23 0.83 -0.75 4.29 4.62 1zflA14 GLU 31 HB2 0.03 0.01 0.25 -0.04 2.09 2.34 1zflA14 GLU 31 HB3 0.02 0.07 -0.01 -0.04 1.99 2.02 1zflA14 GLU 31 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 1zflA14 GLU 31 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1zflA14 GLY 32 H 0.03 -0.04 0.04 -0.55 8.43 7.91 1zflA14 GLY 32 HA2 0.07 -0.00 0.40 -0.51 4.01 3.97 1zflA14 GLY 32 HA3 0.08 0.20 0.90 -0.51 4.01 4.67 1zflA14 GLU 33 H 0.11 0.25 0.31 -0.55 8.60 8.72 1zflA14 GLU 33 HA -0.03 0.06 0.32 -0.75 4.29 3.89 1zflA14 GLU 33 HB2 -0.08 -0.08 0.18 -0.04 2.09 2.08 1zflA14 GLU 33 HB3 -0.00 0.09 -0.26 -0.04 1.99 1.77 1zflA14 GLU 33 HG2 0.05 0.17 -0.49 -0.04 2.34 2.02 1zflA14 GLU 33 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1zflA14 CYS 34 H -0.17 0.14 0.07 -0.55 8.50 7.99 1zflA14 CYS 34 HA -0.18 0.11 -1.05 -0.75 4.58 2.72 1zflA14 CYS 34 HB2 -0.09 -0.00 -0.06 -0.04 2.97 2.79 1zflA14 CYS 34 HB3 -0.11 -0.05 -0.45 -0.04 2.97 2.32 1zflA14 ASN 35 H 0.10 0.30 0.11 -0.55 8.53 8.50 1zflA14 ASN 35 HA 0.16 0.20 0.84 -0.75 4.76 5.21 1zflA14 ASN 35 HB2 0.44 0.06 0.11 -0.04 2.88 3.45 1zflA14 ASN 35 HB3 0.26 0.04 -0.02 -0.04 2.79 3.03 1zflA14 ASN 35 HD21 0.06 0.00 0.02 -0.04 7.03 7.07 1zflA14 ASN 35 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 1zflA14 PRO 36 HA 0.11 0.02 0.36 -0.51 4.44 4.43 1zflA14 PRO 36 HB2 0.07 0.01 0.16 -0.04 2.28 2.48 1zflA14 PRO 36 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 1zflA14 PRO 36 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 1zflA14 PRO 36 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1zflA14 PRO 36 HD2 0.09 0.09 0.20 -0.04 3.68 4.03 1zflA14 PRO 36 HD3 0.10 0.17 0.19 -0.04 3.65 4.06 1zflA14 HIS 37 H 0.16 0.33 0.24 -0.55 8.41 8.60 1zflA14 HIS 37 HA 0.06 0.07 0.67 -0.75 4.63 4.68 1zflA14 HIS 37 HB2 0.12 0.07 -0.10 -0.04 3.26 3.31 1zflA14 HIS 37 HB3 0.05 -0.15 0.07 -0.04 3.20 3.13 1zflA14 HIS 37 HD2 0.04 -0.08 -0.07 -0.04 6.97 6.82 1zflA14 HIS 37 HE1 0.19 -0.16 0.08 -0.04 7.75 7.82 1zflA14 PRO 38 HA -0.00 -0.01 0.45 -0.51 4.44 4.37 1zflA14 PRO 38 HB2 0.04 -0.12 0.13 -0.04 2.28 2.30 1zflA14 PRO 38 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 1zflA14 PRO 38 HG2 0.09 0.03 0.08 -0.04 2.03 2.19 1zflA14 PRO 38 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1zflA14 PRO 38 HD2 0.18 0.14 0.15 -0.04 3.68 4.11 1zflA14 PRO 38 HD3 0.09 0.10 0.06 -0.04 3.65 3.85 1zflA14 THR 39 H -0.11 0.05 -0.15 -0.55 8.28 7.52 1zflA14 THR 39 HA -0.23 0.23 0.86 -0.75 4.39 4.49 1zflA14 THR 39 HB -0.09 -0.02 0.07 -0.04 4.32 4.23 1zflA14 THR 39 HG23 -0.11 0.02 0.08 -0.04 1.22 1.17 1zflA14 ALA 40 H -0.19 0.23 0.16 -0.55 8.40 8.05 1zflA14 ALA 40 HA 0.01 0.18 0.43 -0.75 4.34 4.20 1zflA14 ALA 40 HB3 -0.56 -0.06 -0.10 -0.04 1.41 0.66 1zflA14 PRO 41 HA 0.11 0.14 0.46 -0.51 4.44 4.65 1zflA14 PRO 41 HB2 0.17 0.07 0.19 -0.04 2.28 2.67 1zflA14 PRO 41 HB3 0.14 0.04 0.10 -0.04 2.02 2.26 1zflA14 PRO 41 HG2 0.39 0.06 -0.04 -0.04 2.03 2.39 1zflA14 PRO 41 HG3 0.21 0.07 0.04 -0.04 2.03 2.32 1zflA14 PRO 41 HD2 0.69 0.11 0.13 -0.04 3.68 4.58 1zflA14 PRO 41 HD3 0.31 0.16 0.13 -0.04 3.65 4.21 1zflA14 TRP 42 H -0.02 -0.06 -0.84 -0.55 7.97 6.50 1zflA14 TRP 42 HA -0.03 0.18 0.53 -0.75 4.62 4.55 1zflA14 TRP 42 HB2 -0.04 0.04 -0.09 -0.04 3.23 3.10 1zflA14 TRP 42 HB3 -0.02 0.16 -0.07 -0.04 3.23 3.26 1zflA14 TRP 42 HD1 0.01 -0.15 -0.34 -0.04 7.22 6.70 1zflA14 TRP 42 HE1 0.08 0.05 -0.04 -0.04 10.20 10.24 1zflA14 TRP 42 HE3 -0.05 0.02 -0.19 -0.04 7.59 7.33 1zflA14 TRP 42 HZ2 -0.02 0.02 -0.13 -0.04 7.44 7.27 1zflA14 TRP 42 HZ3 -0.07 0.25 -0.04 -0.04 7.13 7.24 1zflA14 TRP 42 HH2 -0.10 -0.03 -0.38 -0.04 7.19 6.63 1zflA14 CYS 43 H -0.80 0.01 -0.06 -0.55 8.50 7.10 1zflA14 CYS 43 HA -0.46 0.06 0.23 -0.75 4.58 3.65 1zflA14 CYS 43 HB2 -0.57 -0.07 0.03 -0.04 2.97 2.31 1zflA14 CYS 43 HB3 -0.31 0.09 -0.12 -0.04 2.97 2.59 1zflA14 ARG 44 H -0.17 0.09 -0.22 -0.55 8.46 7.62 1zflA14 ARG 44 HA -0.12 0.07 0.28 -0.75 4.34 3.82 1zflA14 ARG 44 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.78 1zflA14 ARG 44 HB3 -0.06 0.07 -0.11 -0.04 1.80 1.66 1zflA14 ARG 44 HG2 -0.07 0.03 -0.01 -0.04 1.67 1.58 1zflA14 ARG 44 HG3 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1zflA14 ARG 44 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1zflA14 ARG 44 HD3 -0.09 -0.06 0.03 -0.04 3.22 3.05 1zflA14 GLU 45 H -0.03 0.00 -0.66 -0.55 8.60 7.37 1zflA14 GLU 45 HA -0.00 -0.03 0.29 -0.75 4.29 3.78 1zflA14 GLU 45 HB2 0.09 -0.11 0.15 -0.04 2.09 2.18 1zflA14 GLU 45 HB3 0.05 -0.07 0.08 -0.04 1.99 2.01 1zflA14 GLU 45 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 1zflA14 GLU 45 HG3 0.02 0.02 -0.02 -0.04 2.34 2.33 1zflA14 GLY 46 H -0.04 0.12 -0.16 -0.55 8.43 7.81 1zflA14 GLY 46 HA2 -0.11 -0.04 0.31 -0.51 4.01 3.66 1zflA14 GLY 46 HA3 -0.07 0.23 1.00 -0.51 4.01 4.66 1zflA14 ALA 47 H -0.08 0.07 0.10 -0.55 8.40 7.95 1zflA14 ALA 47 HA 0.02 0.25 0.93 -0.75 4.34 4.78 1zflA14 ALA 47 HB3 -0.01 0.08 0.33 -0.04 1.41 1.77 1zflA14 VAL 48 H 0.00 0.13 0.28 -0.55 8.24 8.11 1zflA14 VAL 48 HA 0.19 0.16 0.61 -0.75 4.13 4.33 1zflA14 VAL 48 HB 0.05 -0.04 0.14 -0.04 2.12 2.23 1zflA14 VAL 48 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1zflA14 VAL 48 HG23 0.08 0.01 0.11 -0.04 0.95 1.11 1zflA14 GLU 49 H -0.01 0.07 -0.76 -0.55 8.60 7.35 1zflA14 GLU 49 HA -0.02 0.08 0.61 -0.75 4.29 4.21 1zflA14 GLU 49 HB2 -0.14 -0.04 0.17 -0.04 2.09 2.04 1zflA14 GLU 49 HB3 -0.16 -0.03 0.12 -0.04 1.99 1.88 1zflA14 GLU 49 HG2 -0.30 0.09 -0.01 -0.04 2.34 2.07 1zflA14 GLU 49 HG3 -0.26 0.01 -0.07 -0.04 2.34 1.98 1zflA14 TRP 50 H 0.10 0.23 0.18 -0.55 7.97 7.93 1zflA14 TRP 50 HA -0.01 -0.04 0.36 -0.75 4.62 4.18 1zflA14 TRP 50 HB2 -0.01 0.13 -0.58 -0.04 3.23 2.72 1zflA14 TRP 50 HB3 0.00 -0.03 -0.10 -0.04 3.23 3.06 1zflA14 TRP 50 HD1 -0.00 -0.18 0.13 -0.04 7.22 7.12 1zflA14 TRP 50 HE1 -0.00 -0.04 0.04 -0.04 10.20 10.16 1zflA14 TRP 50 HE3 -0.02 0.08 -0.06 -0.04 7.59 7.55 1zflA14 TRP 50 HZ2 -0.01 -0.05 0.02 -0.04 7.44 7.37 1zflA14 TRP 50 HZ3 -0.01 0.01 0.03 -0.04 7.13 7.12 1zflA14 TRP 50 HH2 -0.01 -0.03 0.02 -0.04 7.19 7.13 1zflA14 VAL 51 H 0.44 0.05 0.11 -0.55 8.24 8.30 1zflA14 VAL 51 HA 0.18 -0.02 0.43 -0.75 4.13 3.97 1zflA14 VAL 51 HB 0.15 0.23 0.07 -0.04 2.12 2.53 1zflA14 VAL 51 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.98 1zflA14 VAL 51 HG23 0.14 -0.03 -0.12 -0.04 0.95 0.90 1zflA14 PRO 52 HA 0.12 0.04 0.36 -0.51 4.44 4.45 1zflA14 PRO 52 HB2 0.08 0.04 0.07 -0.04 2.28 2.43 1zflA14 PRO 52 HB3 0.09 0.02 0.20 -0.04 2.02 2.29 1zflA14 PRO 52 HG2 0.06 0.06 0.08 -0.04 2.03 2.18 1zflA14 PRO 52 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1zflA14 PRO 52 HD2 0.08 0.13 0.14 -0.04 3.68 3.99 1zflA14 PRO 52 HD3 0.10 0.07 0.21 -0.04 3.65 3.99 1zflA14 TYR 53 H 0.20 0.23 0.23 -0.55 8.29 8.39 1zflA14 TYR 53 HA 0.05 0.20 0.67 -0.75 4.56 4.73 1zflA14 TYR 53 HB2 0.08 -0.07 0.09 -0.04 3.06 3.12 1zflA14 TYR 53 HB3 0.07 0.10 -0.13 -0.04 2.98 2.98 1zflA14 TYR 53 HD2 0.03 -0.13 0.13 -0.04 7.15 7.14 1zflA14 TYR 53 HE2 -0.03 0.10 -0.13 -0.04 6.85 6.75 1zflA14 SER 54 H -0.06 0.15 0.13 -0.55 8.46 8.14 1zflA14 SER 54 HA -0.49 0.20 0.77 -0.75 4.49 4.22 1zflA14 SER 54 HB2 -0.07 0.01 0.00 -0.04 3.95 3.85 1zflA14 SER 54 HB3 -0.11 0.05 0.19 -0.04 3.93 4.02 1zflA14 THR 55 H -0.15 -0.16 0.07 -0.55 8.28 7.50 1zflA14 THR 55 HA -0.03 0.25 0.79 -0.75 4.39 4.65 1zflA14 THR 55 HB 0.09 -0.06 0.03 -0.04 4.32 4.35 1zflA14 THR 55 HG23 0.03 0.06 0.00 -0.04 1.22 1.27 1zflA14 GLY 56 H 0.38 -0.02 0.09 -0.55 8.43 8.34 1zflA14 GLY 56 HA2 0.28 -0.14 0.24 -0.51 4.01 3.89 1zflA14 GLY 56 HA3 0.17 0.26 0.44 -0.51 4.01 4.36 1zflA14 GLN 57 H 0.33 -0.05 0.11 -0.55 8.47 8.32 1zflA14 GLN 57 HA 0.30 0.08 0.35 -0.75 4.36 4.32 1zflA14 GLN 57 HB2 0.20 0.08 0.21 -0.04 2.15 2.60 1zflA14 GLN 57 HB3 0.07 0.20 0.00 -0.04 2.02 2.25 1zflA14 GLN 57 HG2 0.22 -0.05 -0.06 -0.04 2.40 2.47 1zflA14 GLN 57 HG3 0.16 0.08 0.04 -0.04 2.39 2.63 1zflA14 GLN 57 HE21 0.10 0.06 -0.04 -0.04 6.97 7.05 1zflA14 GLN 57 HE22 0.08 0.04 -0.07 -0.04 7.69 7.70 1zflA14 CYS 58 H 0.09 -0.07 0.04 -0.55 8.50 8.02 1zflA14 CYS 58 HA 0.18 0.28 0.48 -0.75 4.58 4.77 1zflA14 CYS 58 HB2 -0.11 -0.22 0.25 -0.04 2.97 2.84 1zflA14 CYS 58 HB3 -0.01 0.16 0.38 -0.04 2.97 3.47 1zflA14 ARG 59 H 0.00 0.10 0.17 -0.55 8.46 8.18 1zflA14 ARG 59 HA -0.08 -0.15 0.46 -0.75 4.34 3.83 1zflA14 ARG 59 HB2 -0.14 -0.05 -0.13 -0.04 1.90 1.55 1zflA14 ARG 59 HB3 -0.16 0.02 0.03 -0.04 1.80 1.65 1zflA14 ARG 59 HG2 -0.06 0.01 0.11 -0.04 1.67 1.69 1zflA14 ARG 59 HG3 -0.12 0.05 -0.03 -0.04 1.67 1.53 1zflA14 ARG 59 HD2 -0.12 -0.05 -0.00 -0.04 3.22 3.01 1zflA14 ARG 59 HD3 -0.04 0.05 0.03 -0.04 3.22 3.23 1zflA14 THR 60 H -0.21 0.03 0.16 -0.55 8.28 7.72 1zflA14 THR 60 HA -1.04 0.41 0.85 -0.75 4.39 3.86 1zflA14 THR 60 HB -1.13 0.20 -0.06 -0.04 4.32 3.29 1zflA14 THR 60 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 1zflA14 THR 61 H -0.50 0.64 0.19 -0.55 8.28 8.07 1zflA14 THR 61 HA -0.06 -0.00 0.86 -0.75 4.39 4.43 1zflA14 THR 61 HB -0.06 -0.04 0.03 -0.04 4.32 4.21 1zflA14 THR 61 HG23 -0.35 0.07 -0.05 -0.04 1.22 0.86 1zflA14 CYS 62 H 0.03 0.10 0.16 -0.55 8.50 8.24 1zflA14 CYS 62 HA 0.16 0.15 0.93 -0.75 4.58 5.07 1zflA14 CYS 62 HB2 0.05 -0.02 0.10 -0.04 2.97 3.06 1zflA14 CYS 62 HB3 0.07 0.03 0.01 -0.04 2.97 3.04 1zflA14 ILE 63 H 0.10 0.50 0.37 -0.55 8.25 8.67 1zflA14 ILE 63 HA 0.01 0.15 0.69 -0.75 4.18 4.27 1zflA14 ILE 63 HB -0.18 0.03 0.01 -0.04 1.89 1.71 1zflA14 ILE 63 HG12 -0.11 0.14 0.21 -0.04 1.49 1.69 1zflA14 ILE 63 HG13 -0.19 -0.05 -0.26 -0.04 1.21 0.66 1zflA14 ILE 63 HG23 -0.15 0.03 -0.36 -0.04 0.93 0.41 1zflA14 ILE 63 HD13 -1.02 -0.02 -0.14 -0.04 0.88 -0.34 1zflA14 PRO 64 HA 0.11 0.04 0.70 -0.51 4.44 4.78 1zflA14 PRO 64 HB2 0.02 0.10 0.03 -0.04 2.28 2.39 1zflA14 PRO 64 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1zflA14 PRO 64 HG2 0.01 0.05 0.16 -0.04 2.03 2.20 1zflA14 PRO 64 HG3 0.02 0.03 0.08 -0.04 2.03 2.13 1zflA14 PRO 64 HD2 -0.01 0.11 0.21 -0.04 3.68 3.96 1zflA14 PRO 64 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 1zflA14 TYR 65 H 0.28 0.07 0.06 -0.55 8.29 8.15 1zflA14 TYR 65 HA -0.04 0.28 0.86 -0.75 4.56 4.91 1zflA14 TYR 65 HB2 -0.04 0.01 0.14 -0.04 3.06 3.12 1zflA14 TYR 65 HB3 -0.07 0.07 -0.16 -0.04 2.98 2.79 1zflA14 TYR 65 HD2 -0.01 0.03 0.03 -0.04 7.15 7.16 1zflA14 TYR 65 HE2 0.03 0.05 -0.09 -0.04 6.85 6.80 1zflA14 VAL 66 H -0.05 0.12 0.10 -0.55 8.24 7.86 1zflA14 VAL 66 HA -0.15 0.07 0.37 -0.75 4.13 3.67 1zflA14 VAL 66 HB -0.04 -0.04 0.11 -0.04 2.12 2.11 1zflA14 VAL 66 HG13 -0.31 -0.03 -0.04 -0.04 0.97 0.54 1zflA14 VAL 66 HG23 -0.09 0.01 0.04 -0.04 0.95 0.88 1zflA14 GLU 67 H -1.63 -0.15 -0.53 -0.55 8.60 5.74 1zflA14 GLU 67 HA -0.41 -0.05 -0.01 -0.75 4.29 3.06 1zflA14 GLU 67 HB2 -0.17 0.01 -0.20 -0.04 2.09 1.70 1zflA14 GLU 67 HB3 -0.16 0.26 -0.01 -0.04 1.99 2.04 1zflA14 GLU 67 HG2 -0.08 0.14 0.24 -0.04 2.34 2.59 1zflA14 GLU 67 HG3 -0.05 0.03 0.14 -0.04 2.34 2.42