============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 22.660 -3.289 -1.578 -99.200 -91.000 TYR 19 0.840 8.144 -18.408 8.362 -99.200 -91.000 PHE 21 1.000 17.687 -16.190 4.832 -99.200 -91.000 HIS 24 0.900 19.760 -19.789 10.616 -99.200 -91.000 TYR 28 0.840 19.306 -10.756 11.181 -99.200 -91.000 TRP 35 1.040 15.886 -1.592 -1.109 -99.200 -91.000 TRP6 35 1.020 17.485 -1.696 -2.891 -99.200 -91.000 HIS 36 0.900 10.062 -0.768 -6.801 -99.200 -91.000 TRP 37 1.040 17.627 -1.325 -9.217 -99.200 -91.000 TRP6 37 1.020 18.920 0.471 -8.300 -99.200 -91.000 HIS 40 0.900 10.917 3.279 -18.725 -99.200 -91.000 HIS 44 0.900 4.288 -1.940 -9.359 -99.200 -91.000 TYR 53 0.840 26.057 -9.318 6.487 -99.200 -91.000 TRP 57 1.040 34.017 -14.550 12.173 -99.200 -91.000 TRP6 57 1.020 35.654 -15.783 10.930 -99.200 -91.000 PHE 62 1.000 23.212 -13.654 5.273 -99.200 -91.000 PHE 78 1.000 35.091 -2.616 0.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzfB1 MET 1 HA 0.04 -0.12 0.29 -0.75 4.52 3.98 1zzfB1 MET 1 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.10 1zzfB1 MET 1 HB3 0.07 -0.01 0.01 -0.04 2.03 2.05 1zzfB1 MET 1 HG2 0.05 -0.11 0.14 -0.04 2.63 2.67 1zzfB1 MET 1 HG3 0.03 0.03 0.07 -0.04 2.56 2.64 1zzfB1 MET 1 HE3 0.10 0.00 -0.23 -0.04 2.10 1.93 1zzfB1 THR 2 H 0.06 0.31 0.15 -0.55 8.28 8.26 1zzfB1 THR 2 HA 0.07 0.20 0.75 -0.75 4.39 4.65 1zzfB1 THR 2 HB 0.04 0.01 0.01 -0.04 4.32 4.35 1zzfB1 THR 2 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 1zzfB1 PRO 3 HA 0.12 0.05 0.81 -0.51 4.44 4.90 1zzfB1 PRO 3 HB2 0.05 0.05 0.04 -0.04 2.28 2.38 1zzfB1 PRO 3 HB3 0.14 -0.01 0.12 -0.04 2.02 2.22 1zzfB1 PRO 3 HG2 0.12 -0.03 -0.02 -0.04 2.03 2.05 1zzfB1 PRO 3 HG3 0.07 -0.07 -0.12 -0.04 2.03 1.87 1zzfB1 PRO 3 HD2 0.10 0.28 0.12 -0.04 3.68 4.14 1zzfB1 PRO 3 HD3 0.09 0.12 0.01 -0.04 3.65 3.82 1zzfB1 ILE 4 H 0.03 0.33 0.30 -0.55 8.25 8.36 1zzfB1 ILE 4 HA 0.12 0.21 1.05 -0.75 4.18 4.81 1zzfB1 ILE 4 HB -0.12 0.07 0.10 -0.04 1.89 1.90 1zzfB1 ILE 4 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.33 1zzfB1 ILE 4 HG13 -0.16 -0.02 -0.21 -0.04 1.21 0.79 1zzfB1 ILE 4 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 1zzfB1 ILE 4 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1zzfB1 VAL 5 H -0.05 0.54 0.40 -0.55 8.24 8.58 1zzfB1 VAL 5 HA -0.08 0.33 1.11 -0.75 4.13 4.74 1zzfB1 VAL 5 HB 0.06 -0.04 0.09 -0.04 2.12 2.18 1zzfB1 VAL 5 HG13 0.06 0.03 -0.03 -0.04 0.97 0.99 1zzfB1 VAL 5 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1zzfB1 HIS 6 H 0.07 0.43 0.33 -0.55 8.41 8.70 1zzfB1 HIS 6 HA 0.11 0.21 1.00 -0.75 4.63 5.20 1zzfB1 HIS 6 HB2 0.12 -0.03 0.11 -0.04 3.26 3.43 1zzfB1 HIS 6 HB3 0.16 -0.02 -0.05 -0.04 3.20 3.25 1zzfB1 HIS 6 HD2 0.12 -0.00 -0.18 -0.04 6.97 6.85 1zzfB1 HIS 6 HE1 0.10 -0.03 -0.10 -0.04 7.75 7.68 1zzfB1 LEU 7 H 0.07 0.36 0.22 -0.55 8.37 8.47 1zzfB1 LEU 7 HA 0.05 0.43 1.01 -0.75 4.35 5.09 1zzfB1 LEU 7 HB2 0.01 0.05 0.20 -0.04 1.64 1.86 1zzfB1 LEU 7 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1zzfB1 LEU 7 HG 0.07 0.09 -0.07 -0.04 1.64 1.69 1zzfB1 LEU 7 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.70 1zzfB1 LEU 7 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 1zzfB1 LYS 8 H 0.02 0.42 0.29 -0.55 8.42 8.59 1zzfB1 LYS 8 HA -0.17 0.24 0.99 -0.75 4.32 4.63 1zzfB1 LYS 8 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.75 1zzfB1 LYS 8 HB3 0.04 -0.01 0.14 -0.04 1.79 1.93 1zzfB1 LYS 8 HG2 0.03 0.02 -0.14 -0.04 1.46 1.33 1zzfB1 LYS 8 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.38 1zzfB1 LYS 8 HD2 0.32 -0.05 -0.03 -0.04 1.69 1.88 1zzfB1 LYS 8 HD3 0.31 0.00 -0.05 -0.04 1.68 1.90 1zzfB1 LYS 8 HE2 0.14 0.02 -0.03 -0.04 2.99 3.08 1zzfB1 LYS 8 HE3 0.11 0.00 -0.06 -0.04 2.99 3.00 1zzfB1 GLY 9 H -0.08 0.42 0.31 -0.55 8.43 8.53 1zzfB1 GLY 9 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 1zzfB1 GLY 9 HA3 -0.02 0.21 0.66 -0.51 4.01 4.35 1zzfB1 ASP 10 H -0.02 0.25 0.20 -0.55 8.40 8.28 1zzfB1 ASP 10 HA -0.04 0.13 0.66 -0.75 4.63 4.63 1zzfB1 ASP 10 HB2 -0.02 -0.01 0.23 -0.04 2.71 2.86 1zzfB1 ASP 10 HB3 -0.03 -0.08 0.12 -0.04 2.70 2.67 1zzfB1 ALA 11 H -0.05 0.33 0.25 -0.55 8.40 8.38 1zzfB1 ALA 11 HA -0.05 0.10 0.35 -0.75 4.34 3.99 1zzfB1 ALA 11 HB3 -0.04 0.08 0.05 -0.04 1.41 1.45 1zzfB1 ASN 12 H -0.03 0.08 -0.20 -0.55 8.53 7.83 1zzfB1 ASN 12 HA -0.02 0.11 0.37 -0.75 4.76 4.47 1zzfB1 ASN 12 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 1zzfB1 ASN 12 HB3 -0.03 -0.07 0.07 -0.04 2.79 2.72 1zzfB1 ASN 12 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 1zzfB1 ASN 12 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1zzfB1 THR 13 H -0.02 0.09 -0.25 -0.55 8.28 7.54 1zzfB1 THR 13 HA -0.02 0.09 0.46 -0.75 4.39 4.16 1zzfB1 THR 13 HB -0.01 0.03 0.01 -0.04 4.32 4.32 1zzfB1 THR 13 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1zzfB1 LEU 14 H -0.01 0.43 -0.17 -0.55 8.37 8.07 1zzfB1 LEU 14 HA 0.04 0.04 0.32 -0.75 4.35 4.00 1zzfB1 LEU 14 HB2 -0.03 0.01 0.10 -0.04 1.64 1.68 1zzfB1 LEU 14 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.50 1zzfB1 LEU 14 HG -0.02 0.04 -0.09 -0.04 1.64 1.53 1zzfB1 LEU 14 HD13 -0.09 -0.07 -0.36 -0.04 0.93 0.37 1zzfB1 LEU 14 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 1zzfB1 LYS 15 H -0.01 0.60 -0.22 -0.55 8.42 8.24 1zzfB1 LYS 15 HA 0.02 0.03 0.36 -0.75 4.32 3.97 1zzfB1 LYS 15 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1zzfB1 LYS 15 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 1zzfB1 LYS 15 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1zzfB1 LYS 15 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1zzfB1 LYS 15 HD2 -0.02 0.05 -0.39 -0.04 1.69 1.29 1zzfB1 LYS 15 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 1zzfB1 LYS 15 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1zzfB1 LYS 15 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1zzfB1 CYS 16 H -0.01 0.32 -0.32 -0.55 8.50 7.94 1zzfB1 CYS 16 HA -0.03 0.02 0.44 -0.75 4.58 4.26 1zzfB1 CYS 16 HB2 -0.04 0.05 0.14 -0.04 2.97 3.08 1zzfB1 CYS 16 HB3 -0.04 0.11 0.14 -0.04 2.97 3.14 1zzfB1 LEU 17 H -0.00 0.48 -0.22 -0.55 8.37 8.08 1zzfB1 LEU 17 HA -0.25 0.02 0.44 -0.75 4.35 3.81 1zzfB1 LEU 17 HB2 0.10 0.11 0.17 -0.04 1.64 1.98 1zzfB1 LEU 17 HB3 0.19 -0.00 0.01 -0.04 1.64 1.79 1zzfB1 LEU 17 HG -0.01 0.12 0.06 -0.04 1.64 1.76 1zzfB1 LEU 17 HD13 0.08 -0.04 -0.16 -0.04 0.93 0.76 1zzfB1 LEU 17 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1zzfB1 ARG 18 H 0.07 0.55 -0.18 -0.55 8.46 8.35 1zzfB1 ARG 18 HA 0.35 0.02 0.32 -0.75 4.34 4.28 1zzfB1 ARG 18 HB2 0.08 0.15 0.14 -0.04 1.90 2.22 1zzfB1 ARG 18 HB3 0.08 -0.03 -0.03 -0.04 1.80 1.77 1zzfB1 ARG 18 HG2 0.12 0.18 0.05 -0.04 1.67 1.97 1zzfB1 ARG 18 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.55 1zzfB1 ARG 18 HD2 0.18 -0.02 -0.05 -0.04 3.22 3.29 1zzfB1 ARG 18 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.13 1zzfB1 TYR 19 H 0.12 0.36 -0.33 -0.55 8.29 7.89 1zzfB1 TYR 19 HA -0.02 0.01 0.38 -0.75 4.56 4.17 1zzfB1 TYR 19 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 1zzfB1 TYR 19 HB3 -0.08 0.18 0.14 -0.04 2.98 3.19 1zzfB1 TYR 19 HD2 -0.05 0.02 -0.12 -0.04 7.15 6.97 1zzfB1 TYR 19 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 1zzfB1 ARG 20 H -0.07 0.36 -0.28 -0.55 8.46 7.92 1zzfB1 ARG 20 HA -0.13 0.00 0.45 -0.75 4.34 3.91 1zzfB1 ARG 20 HB2 -0.16 -0.00 0.14 -0.04 1.90 1.83 1zzfB1 ARG 20 HB3 -0.62 0.18 0.15 -0.04 1.80 1.47 1zzfB1 ARG 20 HG2 -0.27 0.00 -0.09 -0.04 1.67 1.27 1zzfB1 ARG 20 HG3 -0.14 -0.05 0.08 -0.04 1.67 1.52 1zzfB1 ARG 20 HD2 -0.32 0.04 0.03 -0.04 3.22 2.92 1zzfB1 ARG 20 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.05 1zzfB1 PHE 21 H -0.23 0.41 -0.32 -0.55 8.34 7.65 1zzfB1 PHE 21 HA 0.07 0.03 0.45 -0.75 4.62 4.41 1zzfB1 PHE 21 HB2 0.00 0.13 0.07 -0.04 3.15 3.32 1zzfB1 PHE 21 HB3 0.08 -0.03 0.00 -0.04 3.06 3.07 1zzfB1 PHE 21 HD2 0.10 -0.05 -0.16 -0.04 7.28 7.13 1zzfB1 PHE 21 HE2 0.00 -0.08 -0.08 -0.04 7.38 7.18 1zzfB1 PHE 21 HZ -0.01 0.08 -0.06 -0.04 7.32 7.28 1zzfB1 LYS 22 H -0.06 0.36 -0.53 -0.55 8.42 7.64 1zzfB1 LYS 22 HA 0.06 0.02 0.28 -0.75 4.32 3.92 1zzfB1 LYS 22 HB2 -0.29 0.19 0.15 -0.04 1.87 1.88 1zzfB1 LYS 22 HB3 -0.14 -0.08 -0.00 -0.04 1.79 1.53 1zzfB1 LYS 22 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.32 1zzfB1 LYS 22 HG3 -0.10 0.24 0.13 -0.04 1.46 1.70 1zzfB1 LYS 22 HD2 -0.69 0.06 0.13 -0.04 1.69 1.15 1zzfB1 LYS 22 HD3 -0.23 -0.06 0.02 -0.04 1.68 1.38 1zzfB1 LYS 22 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1zzfB1 LYS 22 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1zzfB1 LYS 23 H -0.15 0.27 -0.30 -0.55 8.42 7.69 1zzfB1 LYS 23 HA -0.05 0.02 0.40 -0.75 4.32 3.93 1zzfB1 LYS 23 HB2 -0.14 -0.04 0.06 -0.04 1.87 1.71 1zzfB1 LYS 23 HB3 -0.16 -0.01 0.10 -0.04 1.79 1.67 1zzfB1 LYS 23 HG2 -0.38 0.21 0.06 -0.04 1.46 1.31 1zzfB1 LYS 23 HG3 -0.95 -0.02 -0.17 -0.04 1.46 0.27 1zzfB1 LYS 23 HD2 -0.22 -0.08 0.01 -0.04 1.69 1.36 1zzfB1 LYS 23 HD3 -0.22 -0.01 0.08 -0.04 1.68 1.49 1zzfB1 LYS 23 HE2 -0.41 0.21 0.07 -0.04 2.99 2.81 1zzfB1 LYS 23 HE3 -0.52 -0.05 -0.01 -0.04 2.99 2.37 1zzfB1 HIS 24 H 0.04 0.27 -0.58 -0.55 8.41 7.60 1zzfB1 HIS 24 HA 0.09 0.06 0.58 -0.75 4.63 4.60 1zzfB1 HIS 24 HB2 0.28 0.14 0.15 -0.04 3.26 3.78 1zzfB1 HIS 24 HB3 0.20 -0.07 0.14 -0.04 3.20 3.43 1zzfB1 HIS 24 HD2 0.27 -0.00 -0.03 -0.04 6.97 7.16 1zzfB1 HIS 24 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 1zzfB1 CYS 25 H 0.13 0.39 -0.55 -0.55 8.50 7.92 1zzfB1 CYS 25 HA 0.19 0.08 0.35 -0.75 4.58 4.45 1zzfB1 CYS 25 HB2 0.07 0.19 0.12 -0.04 2.97 3.31 1zzfB1 CYS 25 HB3 0.00 -0.05 0.04 -0.04 2.97 2.92 1zzfB1 THR 26 H 0.03 0.10 -0.42 -0.55 8.28 7.44 1zzfB1 THR 26 HA -0.15 0.16 0.61 -0.75 4.39 4.26 1zzfB1 THR 26 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 1zzfB1 THR 26 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 1zzfB1 LEU 27 H -0.07 0.44 -0.61 -0.55 8.37 7.59 1zzfB1 LEU 27 HA 0.11 0.11 0.79 -0.75 4.35 4.61 1zzfB1 LEU 27 HB2 0.35 0.36 0.09 -0.04 1.64 2.40 1zzfB1 LEU 27 HB3 0.42 -0.05 0.12 -0.04 1.64 2.09 1zzfB1 LEU 27 HG 0.04 -0.01 -0.04 -0.04 1.64 1.60 1zzfB1 LEU 27 HD13 0.03 0.01 -0.27 -0.04 0.93 0.67 1zzfB1 LEU 27 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.59 1zzfB1 TYR 28 H -0.39 0.31 -0.12 -0.55 8.29 7.53 1zzfB1 TYR 28 HA -0.26 -0.00 0.55 -0.75 4.56 4.09 1zzfB1 TYR 28 HB2 -0.41 -0.01 0.07 -0.04 3.06 2.68 1zzfB1 TYR 28 HB3 -0.30 0.16 -0.25 -0.04 2.98 2.55 1zzfB1 TYR 28 HD2 -0.02 -0.06 -0.43 -0.04 7.15 6.59 1zzfB1 TYR 28 HE2 0.04 0.07 -0.18 -0.04 6.85 6.74 1zzfB1 THR 29 H -0.15 0.43 0.30 -0.55 8.28 8.31 1zzfB1 THR 29 HA -0.08 0.10 0.58 -0.75 4.39 4.24 1zzfB1 THR 29 HB -0.06 0.05 -0.12 -0.04 4.32 4.15 1zzfB1 THR 29 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1zzfB1 ALA 30 H 0.02 0.21 0.16 -0.55 8.40 8.25 1zzfB1 ALA 30 HA 0.17 0.13 0.46 -0.75 4.34 4.34 1zzfB1 ALA 30 HB3 0.01 0.03 -0.13 -0.04 1.41 1.29 1zzfB1 VAL 31 H 0.02 0.21 0.14 -0.55 8.24 8.06 1zzfB1 VAL 31 HA -0.11 0.19 1.03 -0.75 4.13 4.49 1zzfB1 VAL 31 HB -0.09 -0.03 0.09 -0.04 2.12 2.05 1zzfB1 VAL 31 HG13 -0.10 0.07 -0.06 -0.04 0.97 0.84 1zzfB1 VAL 31 HG23 -0.50 0.04 -0.24 -0.04 0.95 0.20 1zzfB1 SER 32 H -0.00 0.52 0.28 -0.55 8.46 8.71 1zzfB1 SER 32 HA 0.03 0.07 0.60 -0.75 4.49 4.43 1zzfB1 SER 32 HB2 0.16 -0.06 0.17 -0.04 3.95 4.18 1zzfB1 SER 32 HB3 0.07 -0.08 0.15 -0.04 3.93 4.02 1zzfB1 SER 33 H 0.08 0.03 0.13 -0.55 8.46 8.14 1zzfB1 SER 33 HA 0.04 0.13 0.45 -0.75 4.49 4.36 1zzfB1 SER 33 HB2 0.05 -0.02 0.20 -0.04 3.95 4.14 1zzfB1 SER 33 HB3 0.05 -0.00 0.15 -0.04 3.93 4.08 1zzfB1 THR 34 H 0.05 0.10 0.17 -0.55 8.28 8.06 1zzfB1 THR 34 HA -0.14 0.46 1.02 -0.75 4.39 4.98 1zzfB1 THR 34 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 1zzfB1 THR 34 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1zzfB1 TRP 35 H -0.73 0.57 0.35 -0.55 7.97 7.61 1zzfB1 TRP 35 HA -0.18 0.18 0.84 -0.75 4.62 4.71 1zzfB1 TRP 35 HB2 -0.29 0.02 0.01 -0.04 3.23 2.93 1zzfB1 TRP 35 HB3 -0.17 0.03 -0.15 -0.04 3.23 2.91 1zzfB1 TRP 35 HD1 -0.09 0.03 -0.29 -0.04 7.22 6.84 1zzfB1 TRP 35 HE1 -0.05 -0.11 -0.13 -0.04 10.20 9.87 1zzfB1 TRP 35 HE3 -0.63 0.06 -0.44 -0.04 7.59 6.54 1zzfB1 TRP 35 HZ2 -0.07 0.02 -0.20 -0.04 7.44 7.15 1zzfB1 TRP 35 HZ3 -1.42 -0.02 -0.19 -0.04 7.13 5.46 1zzfB1 TRP 35 HH2 -0.58 0.01 -0.14 -0.04 7.19 6.44 1zzfB1 HIS 36 H -0.39 0.24 0.16 -0.55 8.41 7.89 1zzfB1 HIS 36 HA -0.30 0.07 0.66 -0.75 4.63 4.30 1zzfB1 HIS 36 HB2 -0.01 -0.12 -0.10 -0.04 3.26 2.99 1zzfB1 HIS 36 HB3 -0.10 0.19 -0.40 -0.04 3.20 2.86 1zzfB1 HIS 36 HD2 0.04 0.04 -0.03 -0.04 6.97 6.97 1zzfB1 HIS 36 HE1 0.11 -0.07 0.01 -0.04 7.75 7.76 1zzfB1 TRP 37 H 0.14 0.05 0.06 -0.55 7.97 7.67 1zzfB1 TRP 37 HA 0.17 0.05 0.43 -0.75 4.62 4.51 1zzfB1 TRP 37 HB2 0.11 -0.05 0.08 -0.04 3.23 3.32 1zzfB1 TRP 37 HB3 0.10 0.05 -0.00 -0.04 3.23 3.34 1zzfB1 TRP 37 HD1 0.05 -0.02 -0.01 -0.04 7.22 7.21 1zzfB1 TRP 37 HE1 0.08 0.01 -0.05 -0.04 10.20 10.20 1zzfB1 TRP 37 HE3 0.09 -0.00 0.06 -0.04 7.59 7.69 1zzfB1 TRP 37 HZ2 0.10 0.01 -0.07 -0.04 7.44 7.44 1zzfB1 TRP 37 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1zzfB1 TRP 37 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 1zzfB1 THR 38 H 0.45 0.17 0.22 -0.55 8.28 8.58 1zzfB1 THR 38 HA 0.26 0.19 0.90 -0.75 4.39 4.98 1zzfB1 THR 38 HB 0.21 0.12 -0.10 -0.04 4.32 4.52 1zzfB1 THR 38 HG23 0.16 0.01 0.06 -0.04 1.22 1.40 1zzfB1 GLY 39 H 0.13 0.08 0.04 -0.55 8.43 8.13 1zzfB1 GLY 39 HA2 0.14 0.14 0.60 -0.51 4.01 4.38 1zzfB1 GLY 39 HA3 0.20 0.02 0.33 -0.51 4.01 4.05 1zzfB1 HIS 40 H -0.03 0.23 0.16 -0.55 8.41 8.22 1zzfB1 HIS 40 HA 0.04 0.17 0.73 -0.75 4.63 4.82 1zzfB1 HIS 40 HB2 0.02 -0.04 0.13 -0.04 3.26 3.33 1zzfB1 HIS 40 HB3 0.03 0.12 -0.18 -0.04 3.20 3.12 1zzfB1 HIS 40 HD2 0.02 0.00 -0.11 -0.04 6.97 6.84 1zzfB1 HIS 40 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1zzfB1 ASN 41 H 0.11 0.18 0.14 -0.55 8.53 8.42 1zzfB1 ASN 41 HA 0.02 0.04 0.32 -0.75 4.76 4.39 1zzfB1 ASN 41 HB2 -0.03 -0.06 -0.18 -0.04 2.88 2.57 1zzfB1 ASN 41 HB3 -0.22 0.17 -0.03 -0.04 2.79 2.66 1zzfB1 ASN 41 HD21 -0.06 0.01 0.04 -0.04 7.03 6.98 1zzfB1 ASN 41 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1zzfB1 VAL 42 H 0.02 -0.06 -0.57 -0.55 8.24 7.08 1zzfB1 VAL 42 HA 0.04 -0.03 0.24 -0.75 4.13 3.63 1zzfB1 VAL 42 HB 0.04 0.21 -0.07 -0.04 2.12 2.26 1zzfB1 VAL 42 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1zzfB1 VAL 42 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 1zzfB1 LYS 43 H 0.08 0.05 -0.01 -0.55 8.42 7.97 1zzfB1 LYS 43 HA -0.00 0.15 0.90 -0.75 4.32 4.62 1zzfB1 LYS 43 HB2 -0.05 0.11 -0.03 -0.04 1.87 1.86 1zzfB1 LYS 43 HB3 0.08 -0.06 0.22 -0.04 1.79 1.99 1zzfB1 LYS 43 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 1zzfB1 LYS 43 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1zzfB1 LYS 43 HD2 0.12 -0.02 -0.15 -0.04 1.69 1.60 1zzfB1 LYS 43 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.63 1zzfB1 LYS 43 HE2 -0.10 0.06 -0.04 -0.04 2.99 2.87 1zzfB1 LYS 43 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 1zzfB1 HIS 44 H -0.16 0.17 0.12 -0.55 8.41 8.00 1zzfB1 HIS 44 HA -1.52 0.24 0.73 -0.75 4.63 3.33 1zzfB1 HIS 44 HB2 -0.21 0.04 0.11 -0.04 3.26 3.16 1zzfB1 HIS 44 HB3 -0.13 0.01 -0.24 -0.04 3.20 2.80 1zzfB1 HIS 44 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.84 1zzfB1 HIS 44 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 1zzfB1 LYS 45 H -0.36 0.00 0.14 -0.55 8.42 7.65 1zzfB1 LYS 45 HA -0.33 0.10 0.53 -0.75 4.32 3.86 1zzfB1 LYS 45 HB2 -0.18 -0.04 0.16 -0.04 1.87 1.77 1zzfB1 LYS 45 HB3 -0.16 -0.00 0.07 -0.04 1.79 1.66 1zzfB1 LYS 45 HG2 -0.32 0.04 0.06 -0.04 1.46 1.21 1zzfB1 LYS 45 HG3 -0.44 -0.08 0.11 -0.04 1.46 1.01 1zzfB1 LYS 45 HD2 -0.12 0.01 0.07 -0.04 1.69 1.60 1zzfB1 LYS 45 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 1zzfB1 LYS 45 HE2 -0.11 -0.00 0.04 -0.04 2.99 2.87 1zzfB1 LYS 45 HE3 -0.12 0.05 0.07 -0.04 2.99 2.96 1zzfB1 SER 46 H -0.16 -0.04 -0.10 -0.55 8.46 7.61 1zzfB1 SER 46 HA -0.06 0.08 0.51 -0.75 4.49 4.26 1zzfB1 SER 46 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 1zzfB1 SER 46 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1zzfB1 ALA 47 H -0.09 0.39 0.31 -0.55 8.40 8.46 1zzfB1 ALA 47 HA -0.11 0.16 0.60 -0.75 4.34 4.24 1zzfB1 ALA 47 HB3 -0.08 0.00 -0.06 -0.04 1.41 1.23 1zzfB1 ILE 48 H -0.58 0.46 0.35 -0.55 8.25 7.93 1zzfB1 ILE 48 HA -0.46 0.42 1.10 -0.75 4.18 4.48 1zzfB1 ILE 48 HB -2.67 0.07 0.05 -0.04 1.89 -0.70 1zzfB1 ILE 48 HG12 -0.44 -0.04 -0.05 -0.04 1.49 0.93 1zzfB1 ILE 48 HG13 -0.53 -0.14 -0.43 -0.04 1.21 0.07 1zzfB1 ILE 48 HG23 -0.93 0.02 -0.20 -0.04 0.93 -0.23 1zzfB1 ILE 48 HD13 -0.78 -0.03 -0.11 -0.04 0.88 -0.08 1zzfB1 VAL 49 H -0.31 0.31 0.26 -0.55 8.24 7.95 1zzfB1 VAL 49 HA -0.11 0.31 0.96 -0.75 4.13 4.53 1zzfB1 VAL 49 HB -0.10 -0.01 -0.18 -0.04 2.12 1.79 1zzfB1 VAL 49 HG13 -0.04 0.01 0.08 -0.04 0.97 0.98 1zzfB1 VAL 49 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 1zzfB1 THR 50 H 0.35 0.24 0.13 -0.55 8.28 8.45 1zzfB1 THR 50 HA 0.30 0.20 0.78 -0.75 4.39 4.91 1zzfB1 THR 50 HB 0.20 -0.07 0.16 -0.04 4.32 4.57 1zzfB1 THR 50 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 1zzfB1 LEU 51 H -0.06 0.49 0.38 -0.55 8.37 8.64 1zzfB1 LEU 51 HA -0.19 0.22 1.06 -0.75 4.35 4.68 1zzfB1 LEU 51 HB2 -0.17 0.02 -0.03 -0.04 1.64 1.42 1zzfB1 LEU 51 HB3 -0.26 -0.09 0.08 -0.04 1.64 1.33 1zzfB1 LEU 51 HG -0.62 0.01 -0.04 -0.04 1.64 0.95 1zzfB1 LEU 51 HD13 -0.75 0.03 0.03 -0.04 0.93 0.20 1zzfB1 LEU 51 HD23 -0.32 0.03 0.01 -0.04 0.89 0.58 1zzfB1 THR 52 H -0.26 0.42 0.32 -0.55 8.28 8.21 1zzfB1 THR 52 HA -0.06 0.25 1.04 -0.75 4.39 4.86 1zzfB1 THR 52 HB -0.04 0.08 -0.00 -0.04 4.32 4.32 1zzfB1 THR 52 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.92 1zzfB1 TYR 53 H 0.13 0.62 0.30 -0.55 8.29 8.79 1zzfB1 TYR 53 HA -0.02 0.05 0.97 -0.75 4.56 4.80 1zzfB1 TYR 53 HB2 -0.02 0.12 0.08 -0.04 3.06 3.19 1zzfB1 TYR 53 HB3 -0.01 -0.12 0.07 -0.04 2.98 2.88 1zzfB1 TYR 53 HD2 -0.08 0.05 -0.22 -0.04 7.15 6.86 1zzfB1 TYR 53 HE2 -0.32 0.07 -0.10 -0.04 6.85 6.46 1zzfB1 ASP 54 H 0.11 0.13 0.15 -0.55 8.40 8.25 1zzfB1 ASP 54 HA 0.05 0.18 0.56 -0.75 4.63 4.66 1zzfB1 ASP 54 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1zzfB1 ASP 54 HB3 0.07 -0.04 0.04 -0.04 2.70 2.73 1zzfB1 SER 55 H 0.15 0.06 -0.07 -0.55 8.46 8.05 1zzfB1 SER 55 HA 0.09 0.24 0.53 -0.75 4.49 4.60 1zzfB1 SER 55 HB2 0.15 -0.08 -0.11 -0.04 3.95 3.87 1zzfB1 SER 55 HB3 0.14 -0.13 0.09 -0.04 3.93 3.98 1zzfB1 GLU 56 H 0.09 0.27 0.15 -0.55 8.60 8.56 1zzfB1 GLU 56 HA 0.02 0.10 0.39 -0.75 4.29 4.04 1zzfB1 GLU 56 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1zzfB1 GLU 56 HB3 0.10 0.01 0.09 -0.04 1.99 2.15 1zzfB1 GLU 56 HG2 0.08 -0.01 -0.10 -0.04 2.34 2.26 1zzfB1 GLU 56 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1zzfB1 TRP 57 H 0.29 0.06 -0.35 -0.55 7.97 7.41 1zzfB1 TRP 57 HA -0.01 0.11 0.39 -0.75 4.62 4.36 1zzfB1 TRP 57 HB2 0.00 0.01 0.06 -0.04 3.23 3.27 1zzfB1 TRP 57 HB3 0.01 -0.02 0.02 -0.04 3.23 3.20 1zzfB1 TRP 57 HD1 0.01 0.01 -0.11 -0.04 7.22 7.09 1zzfB1 TRP 57 HE1 0.01 0.04 -0.04 -0.04 10.20 10.16 1zzfB1 TRP 57 HE3 -0.01 -0.04 -0.01 -0.04 7.59 7.49 1zzfB1 TRP 57 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1zzfB1 TRP 57 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.08 1zzfB1 TRP 57 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1zzfB1 GLN 58 H 0.19 0.10 -0.19 -0.55 8.47 8.03 1zzfB1 GLN 58 HA -0.01 0.11 0.39 -0.75 4.36 4.09 1zzfB1 GLN 58 HB2 0.16 -0.02 0.09 -0.04 2.15 2.34 1zzfB1 GLN 58 HB3 0.23 -0.04 0.13 -0.04 2.02 2.29 1zzfB1 GLN 58 HG2 0.35 0.13 -0.20 -0.04 2.40 2.64 1zzfB1 GLN 58 HG3 0.13 0.08 -0.03 -0.04 2.39 2.54 1zzfB1 GLN 58 HE21 0.01 0.05 -0.17 -0.04 6.97 6.82 1zzfB1 GLN 58 HE22 0.07 0.08 -0.09 -0.04 7.69 7.71 1zzfB1 ARG 59 H -0.09 0.28 -0.23 -0.55 8.46 7.87 1zzfB1 ARG 59 HA -1.12 0.08 0.35 -0.75 4.34 2.90 1zzfB1 ARG 59 HB2 -0.62 -0.01 0.04 -0.04 1.90 1.26 1zzfB1 ARG 59 HB3 -0.25 0.08 0.11 -0.04 1.80 1.70 1zzfB1 ARG 59 HG2 -0.33 0.02 -0.24 -0.04 1.67 1.07 1zzfB1 ARG 59 HG3 -0.98 0.01 -0.07 -0.04 1.67 0.59 1zzfB1 ARG 59 HD2 -0.16 -0.01 -0.07 -0.04 3.22 2.94 1zzfB1 ARG 59 HD3 -0.19 -0.02 -0.08 -0.04 3.22 2.89 1zzfB1 ASP 60 H -0.18 0.45 -0.18 -0.55 8.40 7.94 1zzfB1 ASP 60 HA -0.14 0.02 0.37 -0.75 4.63 4.13 1zzfB1 ASP 60 HB2 -0.36 0.11 0.19 -0.04 2.71 2.60 1zzfB1 ASP 60 HB3 -0.25 -0.02 0.01 -0.04 2.70 2.41 1zzfB1 GLN 61 H -0.35 0.43 -0.21 -0.55 8.47 7.80 1zzfB1 GLN 61 HA -0.26 0.03 0.38 -0.75 4.36 3.76 1zzfB1 GLN 61 HB2 -0.20 0.11 0.17 -0.04 2.15 2.18 1zzfB1 GLN 61 HB3 -0.19 -0.01 0.00 -0.04 2.02 1.78 1zzfB1 GLN 61 HG2 -0.56 -0.03 0.01 -0.04 2.40 1.77 1zzfB1 GLN 61 HG3 -0.97 0.14 0.10 -0.04 2.39 1.62 1zzfB1 GLN 61 HE21 -0.52 -0.02 -0.03 -0.04 6.97 6.37 1zzfB1 GLN 61 HE22 0.22 -0.02 -0.04 -0.04 7.69 7.80 1zzfB1 PHE 62 H 0.05 0.54 -0.14 -0.55 8.34 8.25 1zzfB1 PHE 62 HA -0.04 -0.02 0.38 -0.75 4.62 4.19 1zzfB1 PHE 62 HB2 0.17 0.13 0.18 -0.04 3.15 3.59 1zzfB1 PHE 62 HB3 -0.07 0.08 0.13 -0.04 3.06 3.16 1zzfB1 PHE 62 HD2 0.04 0.09 -0.11 -0.04 7.28 7.27 1zzfB1 PHE 62 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.08 1zzfB1 PHE 62 HZ -0.56 -0.03 -0.07 -0.04 7.32 6.62 1zzfB1 LEU 63 H 0.00 0.37 -0.53 -0.55 8.37 7.66 1zzfB1 LEU 63 HA 0.03 0.00 0.41 -0.75 4.35 4.04 1zzfB1 LEU 63 HB2 -0.06 0.19 0.21 -0.04 1.64 1.94 1zzfB1 LEU 63 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1zzfB1 LEU 63 HG 0.01 -0.03 0.02 -0.04 1.64 1.61 1zzfB1 LEU 63 HD13 0.02 0.06 -0.06 -0.04 0.93 0.91 1zzfB1 LEU 63 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1zzfB1 SER 64 H -0.10 0.35 -0.18 -0.55 8.46 7.99 1zzfB1 SER 64 HA -0.07 0.13 0.72 -0.75 4.49 4.52 1zzfB1 SER 64 HB2 -0.11 0.05 0.11 -0.04 3.95 3.97 1zzfB1 SER 64 HB3 -0.07 -0.06 0.17 -0.04 3.93 3.93 1zzfB1 GLN 65 H -0.18 0.19 -0.46 -0.55 8.47 7.46 1zzfB1 GLN 65 HA -0.12 0.10 0.85 -0.75 4.36 4.44 1zzfB1 GLN 65 HB2 -0.22 0.04 0.07 -0.04 2.15 1.99 1zzfB1 GLN 65 HB3 -0.23 -0.08 -0.07 -0.04 2.02 1.60 1zzfB1 GLN 65 HG2 -0.13 -0.05 -0.03 -0.04 2.40 2.14 1zzfB1 GLN 65 HG3 -0.13 0.07 -0.21 -0.04 2.39 2.07 1zzfB1 GLN 65 HE21 -0.09 -0.01 -0.05 -0.04 6.97 6.77 1zzfB1 GLN 65 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.49 1zzfB1 VAL 66 H -0.37 0.37 0.10 -0.55 8.24 7.78 1zzfB1 VAL 66 HA 0.06 0.07 0.75 -0.75 4.13 4.26 1zzfB1 VAL 66 HB -0.05 -0.01 -0.02 -0.04 2.12 2.00 1zzfB1 VAL 66 HG13 -0.85 -0.00 -0.04 -0.04 0.97 0.04 1zzfB1 VAL 66 HG23 -0.96 -0.01 0.07 -0.04 0.95 0.01 1zzfB1 LYS 67 H 0.10 0.11 0.12 -0.55 8.42 8.19 1zzfB1 LYS 67 HA 0.01 0.16 0.69 -0.75 4.32 4.42 1zzfB1 LYS 67 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 1zzfB1 LYS 67 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 1zzfB1 LYS 67 HG2 0.02 0.00 0.12 -0.04 1.46 1.57 1zzfB1 LYS 67 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.38 1zzfB1 LYS 67 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 1zzfB1 LYS 67 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 1zzfB1 LYS 67 HE2 -0.06 0.02 0.00 -0.04 2.99 2.91 1zzfB1 LYS 67 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.83 1zzfB1 ILE 68 H 0.03 0.21 0.14 -0.55 8.25 8.08 1zzfB1 ILE 68 HA 0.08 0.16 0.88 -0.75 4.18 4.55 1zzfB1 ILE 68 HB 0.04 -0.01 0.09 -0.04 1.89 1.98 1zzfB1 ILE 68 HG12 0.12 -0.01 -0.20 -0.04 1.49 1.35 1zzfB1 ILE 68 HG13 0.06 -0.03 -0.72 -0.04 1.21 0.48 1zzfB1 ILE 68 HG23 0.06 0.05 -0.12 -0.04 0.93 0.88 1zzfB1 ILE 68 HD13 0.07 0.00 -0.09 -0.04 0.88 0.82 1zzfB1 PRO 69 HA 0.01 0.14 0.43 -0.51 4.44 4.52 1zzfB1 PRO 69 HB2 0.01 -0.15 0.11 -0.04 2.28 2.20 1zzfB1 PRO 69 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1zzfB1 PRO 69 HG2 0.02 -0.06 -0.06 -0.04 2.03 1.89 1zzfB1 PRO 69 HG3 0.01 0.07 0.02 -0.04 2.03 2.08 1zzfB1 PRO 69 HD2 0.05 0.11 0.13 -0.04 3.68 3.93 1zzfB1 PRO 69 HD3 0.03 0.21 0.11 -0.04 3.65 3.96 1zzfB1 LYS 70 H 0.01 0.13 0.17 -0.55 8.42 8.17 1zzfB1 LYS 70 HA 0.01 0.22 0.55 -0.75 4.32 4.35 1zzfB1 LYS 70 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1zzfB1 LYS 70 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 1zzfB1 LYS 70 HG2 0.00 -0.05 0.11 -0.04 1.46 1.48 1zzfB1 LYS 70 HG3 0.00 0.02 -0.20 -0.04 1.46 1.24 1zzfB1 LYS 70 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1zzfB1 LYS 70 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 1zzfB1 LYS 70 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1zzfB1 LYS 70 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1zzfB1 THR 71 H 0.01 0.01 -0.42 -0.55 8.28 7.33 1zzfB1 THR 71 HA 0.01 0.17 0.62 -0.75 4.39 4.44 1zzfB1 THR 71 HB -0.00 -0.08 0.20 -0.04 4.32 4.39 1zzfB1 THR 71 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 1zzfB1 ILE 72 H 0.02 0.28 -0.54 -0.55 8.25 7.45 1zzfB1 ILE 72 HA 0.01 0.35 0.99 -0.75 4.18 4.78 1zzfB1 ILE 72 HB 0.04 0.10 -0.05 -0.04 1.89 1.93 1zzfB1 ILE 72 HG12 0.02 -0.22 -0.44 -0.04 1.49 0.81 1zzfB1 ILE 72 HG13 0.04 0.03 -0.16 -0.04 1.21 1.08 1zzfB1 ILE 72 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 1zzfB1 ILE 72 HD13 0.00 0.02 -0.22 -0.04 0.88 0.65 1zzfB1 THR 73 H 0.03 0.57 0.33 -0.55 8.28 8.66 1zzfB1 THR 73 HA 0.04 0.14 0.82 -0.75 4.39 4.63 1zzfB1 THR 73 HB 0.06 -0.12 0.22 -0.04 4.32 4.45 1zzfB1 THR 73 HG23 0.07 0.00 -0.08 -0.04 1.22 1.17 1zzfB1 VAL 74 H 0.05 0.18 0.18 -0.55 8.24 8.11 1zzfB1 VAL 74 HA 0.08 0.19 0.87 -0.75 4.13 4.51 1zzfB1 VAL 74 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 1zzfB1 VAL 74 HG13 0.07 0.00 -0.13 -0.04 0.97 0.87 1zzfB1 VAL 74 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 1zzfB1 SER 75 H 0.10 0.31 0.31 -0.55 8.46 8.64 1zzfB1 SER 75 HA 0.06 0.17 0.94 -0.75 4.49 4.91 1zzfB1 SER 75 HB2 0.19 0.01 0.16 -0.04 3.95 4.27 1zzfB1 SER 75 HB3 0.14 0.02 0.00 -0.04 3.93 4.06 1zzfB1 THR 76 H 0.03 0.20 0.22 -0.55 8.28 8.19 1zzfB1 THR 76 HA -0.01 0.29 1.05 -0.75 4.39 4.96 1zzfB1 THR 76 HB -0.01 0.02 -0.14 -0.04 4.32 4.16 1zzfB1 THR 76 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1zzfB1 GLY 77 H -0.02 0.41 0.33 -0.55 8.43 8.61 1zzfB1 GLY 77 HA2 -0.26 0.06 0.44 -0.51 4.01 3.75 1zzfB1 GLY 77 HA3 -0.22 0.06 0.36 -0.51 4.01 3.69 1zzfB1 PHE 78 H -1.06 0.23 0.18 -0.55 8.34 7.13 1zzfB1 PHE 78 HA 0.02 0.10 0.92 -0.75 4.62 4.90 1zzfB1 PHE 78 HB2 0.02 0.06 -0.11 -0.04 3.15 3.07 1zzfB1 PHE 78 HB3 0.01 0.02 -0.05 -0.04 3.06 3.00 1zzfB1 PHE 78 HD2 0.01 0.02 -0.15 -0.04 7.28 7.12 1zzfB1 PHE 78 HE2 0.01 0.02 -0.01 -0.04 7.38 7.37 1zzfB1 PHE 78 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1zzfB1 MET 79 H 0.11 0.35 0.10 -0.55 8.47 8.49 1zzfB1 MET 79 HA 0.04 0.14 0.88 -0.75 4.52 4.83 1zzfB1 MET 79 HB2 0.04 0.14 0.11 -0.04 2.15 2.39 1zzfB1 MET 79 HB3 0.03 0.03 -0.06 -0.04 2.03 1.98 1zzfB1 MET 79 HG2 -0.00 -0.11 -0.47 -0.04 2.63 2.01 1zzfB1 MET 79 HG3 0.01 0.03 -0.10 -0.04 2.56 2.46 1zzfB1 MET 79 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 1zzfB1 SER 80 H 0.05 0.15 0.12 -0.55 8.46 8.24 1zzfB1 SER 80 HA 0.06 0.12 0.69 -0.75 4.49 4.60 1zzfB1 SER 80 HB2 0.04 -0.02 0.19 -0.04 3.95 4.12 1zzfB1 SER 80 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1zzfB1 ILE 81 H 0.03 0.29 0.10 -0.55 8.25 8.11 1zzfB1 ILE 81 HA 0.01 0.22 0.68 -0.75 4.18 4.34 1zzfB1 ILE 81 HB 0.02 0.08 0.02 -0.04 1.89 1.96 1zzfB1 ILE 81 HG12 0.03 -0.04 -0.58 -0.04 1.49 0.86 1zzfB1 ILE 81 HG13 0.02 0.03 -0.16 -0.04 1.21 1.05 1zzfB1 ILE 81 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 1zzfB1 ILE 81 HD13 0.01 0.04 -0.21 -0.04 0.88 0.67