============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -26.220 31.368 11.837 -99.200 -91.000 PHE 8 1.000 -21.101 28.601 12.899 -99.200 -91.000 PHE 12 1.000 -15.836 19.878 11.198 -99.200 -91.000 PHE 20 1.000 -20.939 27.308 8.375 -99.200 -91.000 TYR 27 0.840 -10.710 29.678 9.357 -99.200 -91.000 TYR 42 0.840 -13.509 15.766 11.258 -99.200 -91.000 PHE 46 1.000 -13.463 17.456 -1.093 -99.200 -91.000 TYR 49 0.840 -15.896 9.864 3.248 -99.200 -91.000 TYR 51 0.840 -13.091 12.033 -7.767 -99.200 -91.000 TYR 52 0.840 -18.640 5.761 -0.483 -99.200 -91.000 TYR 61 0.840 -24.992 12.940 3.806 -99.200 -91.000 TYR 66 0.840 -18.788 14.819 11.209 -99.200 -91.000 HIS 68 0.900 -19.028 19.612 0.719 -99.200 -91.000 TYR 76 0.840 -12.413 32.365 5.276 -99.200 -91.000 TYR 85 0.840 -20.624 22.921 4.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gzfA1 GLY 0 HA2 0.02 0.00 0.17 -0.51 4.01 3.69 3gzfA1 GLY 0 HA3 0.02 -0.00 0.12 -0.51 4.01 3.64 3gzfA1 LEU 1 H 0.19 0.31 0.02 -0.55 8.37 8.35 3gzfA1 LEU 1 HA -0.35 0.13 0.78 -0.75 4.35 4.16 3gzfA1 LEU 1 HB2 -0.20 0.12 0.10 -0.04 1.64 1.61 3gzfA1 LEU 1 HB3 -0.87 -0.19 0.21 -0.04 1.64 0.75 3gzfA1 LEU 1 HG -0.04 0.00 -0.24 -0.04 1.64 1.32 3gzfA1 LEU 1 HD13 0.15 0.04 -0.10 -0.04 0.93 0.98 3gzfA1 LEU 1 HD23 -0.22 -0.00 -0.18 -0.04 0.89 0.44 3gzfA1 PHE 2 H -0.00 0.25 -0.57 -0.55 8.34 7.47 3gzfA1 PHE 2 HA -0.15 0.24 0.89 -0.75 4.62 4.84 3gzfA1 PHE 2 HB2 -0.04 -0.03 -0.12 -0.04 3.15 2.92 3gzfA1 PHE 2 HB3 -0.03 0.19 -0.41 -0.04 3.06 2.78 3gzfA1 PHE 2 HD2 0.00 -0.05 -0.49 -0.04 7.28 6.71 3gzfA1 PHE 2 HE2 0.16 0.04 -0.04 -0.04 7.38 7.49 3gzfA1 PHE 2 HZ 0.27 -0.11 0.04 -0.04 7.32 7.48 3gzfA1 GLU 3 H -0.06 0.19 -0.01 -0.55 8.60 8.17 3gzfA1 GLU 3 HA 0.01 0.08 0.75 -0.75 4.29 4.38 3gzfA1 GLU 3 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3gzfA1 GLU 3 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.92 3gzfA1 GLU 3 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.24 3gzfA1 GLU 3 HG3 -0.03 0.00 0.00 -0.04 2.34 2.28 3gzfA1 GLY 4 H 0.04 0.20 0.02 -0.55 8.43 8.14 3gzfA1 GLY 4 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 3gzfA1 GLY 4 HA3 0.04 -0.04 0.28 -0.51 4.01 3.77 3gzfA1 ASP 5 H 0.07 0.08 0.28 -0.55 8.40 8.28 3gzfA1 ASP 5 HA 0.06 0.19 0.58 -0.75 4.63 4.70 3gzfA1 ASP 5 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.66 3gzfA1 ASP 5 HB3 0.05 -0.01 0.07 -0.04 2.70 2.78 3gzfA1 LYS 6 H 0.13 0.43 0.12 -0.55 8.42 8.55 3gzfA1 LYS 6 HA 0.21 0.15 0.99 -0.75 4.32 4.92 3gzfA1 LYS 6 HB2 0.09 -0.03 0.08 -0.04 1.87 1.97 3gzfA1 LYS 6 HB3 0.08 -0.08 0.02 -0.04 1.79 1.77 3gzfA1 LYS 6 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 3gzfA1 LYS 6 HG3 0.03 0.22 -0.31 -0.04 1.46 1.35 3gzfA1 LYS 6 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 3gzfA1 LYS 6 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3gzfA1 LYS 6 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 3gzfA1 LYS 6 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3gzfA1 PHE 7 H 0.19 0.03 0.15 -0.55 8.34 8.15 3gzfA1 PHE 7 HA -0.99 0.26 0.57 -0.75 4.62 3.71 3gzfA1 PHE 7 HB2 -0.29 0.00 0.14 -0.04 3.15 2.96 3gzfA1 PHE 7 HB3 -0.17 -0.08 0.11 -0.04 3.06 2.89 3gzfA1 PHE 7 HD2 -0.46 0.02 -0.20 -0.04 7.28 6.60 3gzfA1 PHE 7 HE2 -0.87 0.13 -0.13 -0.04 7.38 6.47 3gzfA1 PHE 7 HZ -0.65 0.05 -0.16 -0.04 7.32 6.52 3gzfA1 VAL 8 H -1.50 0.38 0.28 -0.55 8.24 6.85 3gzfA1 VAL 8 HA -0.26 0.21 0.89 -0.75 4.13 4.21 3gzfA1 VAL 8 HB -0.32 -0.09 -0.23 -0.04 2.12 1.44 3gzfA1 VAL 8 HG13 -0.18 -0.00 -0.11 -0.04 0.97 0.63 3gzfA1 VAL 8 HG23 -0.11 0.05 -0.25 -0.04 0.95 0.60 3gzfA1 GLY 9 H -2.03 0.03 0.14 -0.55 8.43 6.02 3gzfA1 GLY 9 HA2 -0.39 0.02 0.33 -0.51 4.01 3.47 3gzfA1 GLY 9 HA3 -0.63 0.02 0.33 -0.51 4.01 3.22 3gzfA1 SER 10 H -0.15 0.02 0.17 -0.55 8.46 7.95 3gzfA1 SER 10 HA -0.03 0.28 0.67 -0.75 4.49 4.65 3gzfA1 SER 10 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.07 3gzfA1 SER 10 HB3 -0.05 0.15 0.16 -0.04 3.93 4.15 3gzfA1 PHE 11 H 0.09 0.24 0.11 -0.55 8.34 8.23 3gzfA1 PHE 11 HA -0.13 0.14 0.34 -0.75 4.62 4.22 3gzfA1 PHE 11 HB2 -0.10 0.06 0.04 -0.04 3.15 3.11 3gzfA1 PHE 11 HB3 -0.16 -0.02 0.08 -0.04 3.06 2.92 3gzfA1 PHE 11 HD2 -0.39 -0.02 -0.22 -0.04 7.28 6.61 3gzfA1 PHE 11 HE2 -0.59 -0.00 -0.11 -0.04 7.38 6.64 3gzfA1 PHE 11 HZ -0.23 0.20 0.03 -0.04 7.32 7.28 3gzfA1 GLU 12 H -0.02 0.04 -0.17 -0.55 8.60 7.91 3gzfA1 GLU 12 HA -0.28 0.15 0.26 -0.75 4.29 3.66 3gzfA1 GLU 12 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 3gzfA1 GLU 12 HB3 0.08 0.07 -0.05 -0.04 1.99 2.05 3gzfA1 GLU 12 HG2 0.02 0.04 0.00 -0.04 2.34 2.37 3gzfA1 GLU 12 HG3 -0.50 0.05 -0.03 -0.04 2.34 1.82 3gzfA1 SER 13 H -0.05 0.00 -0.13 -0.55 8.46 7.73 3gzfA1 SER 13 HA -0.00 0.10 0.36 -0.75 4.49 4.20 3gzfA1 SER 13 HB2 -0.12 -0.07 0.07 -0.04 3.95 3.80 3gzfA1 SER 13 HB3 -0.06 0.10 -0.02 -0.04 3.93 3.91 3gzfA1 ALA 14 H -0.14 0.31 -0.29 -0.55 8.40 7.73 3gzfA1 ALA 14 HA -0.06 -0.04 0.18 -0.75 4.34 3.67 3gzfA1 ALA 14 HB3 -0.28 0.01 -0.08 -0.04 1.41 1.03 3gzfA1 ALA 15 H -0.29 0.43 -0.45 -0.55 8.40 7.55 3gzfA1 ALA 15 HA -0.30 -0.03 0.22 -0.75 4.34 3.48 3gzfA1 ALA 15 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.11 3gzfA1 MET 16 H 0.06 0.48 -0.39 -0.55 8.47 8.07 3gzfA1 MET 16 HA 0.11 0.08 0.70 -0.75 4.52 4.66 3gzfA1 MET 16 HB2 0.07 0.02 -0.02 -0.04 2.15 2.19 3gzfA1 MET 16 HB3 0.09 -0.08 0.12 -0.04 2.03 2.11 3gzfA1 MET 16 HG2 0.09 0.06 0.02 -0.04 2.63 2.76 3gzfA1 MET 16 HG3 0.07 -0.10 0.01 -0.04 2.56 2.50 3gzfA1 MET 16 HE3 0.04 -0.04 -0.03 -0.04 2.10 2.04 3gzfA1 GLY 17 H 0.21 0.53 -0.20 -0.55 8.43 8.42 3gzfA1 GLY 17 HA2 0.14 0.11 0.68 -0.51 4.01 4.43 3gzfA1 GLY 17 HA3 0.18 -0.11 0.23 -0.51 4.01 3.80 3gzfA1 THR 18 H 0.22 0.10 0.15 -0.55 8.28 8.20 3gzfA1 THR 18 HA 0.23 0.50 1.12 -0.75 4.39 5.48 3gzfA1 THR 18 HB 0.13 -0.08 0.18 -0.04 4.32 4.50 3gzfA1 THR 18 HG23 0.08 -0.00 -0.13 -0.04 1.22 1.13 3gzfA1 PHE 19 H 0.18 0.63 0.29 -0.55 8.34 8.89 3gzfA1 PHE 19 HA 0.26 0.07 0.44 -0.75 4.62 4.63 3gzfA1 PHE 19 HB2 0.39 -0.06 0.12 -0.04 3.15 3.56 3gzfA1 PHE 19 HB3 0.36 0.08 -0.21 -0.04 3.06 3.25 3gzfA1 PHE 19 HD2 0.01 0.07 -0.27 -0.04 7.28 7.06 3gzfA1 PHE 19 HE2 -0.42 0.01 -0.23 -0.04 7.38 6.70 3gzfA1 PHE 19 HZ -0.37 -0.01 -0.19 -0.04 7.32 6.71 3gzfA1 VAL 20 H 0.26 0.14 0.13 -0.55 8.24 8.22 3gzfA1 VAL 20 HA -0.17 0.14 0.81 -0.75 4.13 4.15 3gzfA1 VAL 20 HB 0.08 -0.06 0.08 -0.04 2.12 2.18 3gzfA1 VAL 20 HG13 -0.04 -0.01 -0.38 -0.04 0.97 0.49 3gzfA1 VAL 20 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 3gzfA1 ILE 21 H -0.30 0.92 0.39 -0.55 8.25 8.71 3gzfA1 ILE 21 HA -0.18 -0.01 0.79 -0.75 4.18 4.03 3gzfA1 ILE 21 HB -0.22 0.09 0.22 -0.04 1.89 1.93 3gzfA1 ILE 21 HG12 -0.21 -0.06 -0.10 -0.04 1.49 1.09 3gzfA1 ILE 21 HG13 -0.59 0.04 -0.03 -0.04 1.21 0.58 3gzfA1 ILE 21 HG23 -0.38 -0.01 -0.15 -0.04 0.93 0.34 3gzfA1 ILE 21 HD13 -0.12 0.02 -0.16 -0.04 0.88 0.57 3gzfA1 ASP 22 H -0.19 0.09 0.23 -0.55 8.40 7.98 3gzfA1 ASP 22 HA -0.32 0.28 0.66 -0.75 4.63 4.50 3gzfA1 ASP 22 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.81 3gzfA1 ASP 22 HB3 -0.05 0.12 -0.08 -0.04 2.70 2.65 3gzfA1 MET 23 H 0.03 0.24 0.14 -0.55 8.47 8.33 3gzfA1 MET 23 HA 0.16 0.14 0.27 -0.75 4.52 4.33 3gzfA1 MET 23 HB2 0.12 0.06 0.11 -0.04 2.15 2.40 3gzfA1 MET 23 HB3 0.16 0.08 0.13 -0.04 2.03 2.36 3gzfA1 MET 23 HG2 0.06 -0.07 0.09 -0.04 2.63 2.66 3gzfA1 MET 23 HG3 0.06 0.02 -0.21 -0.04 2.56 2.39 3gzfA1 MET 23 HE3 0.04 0.00 -0.00 -0.04 2.10 2.10 3gzfA1 ARG 24 H 0.01 0.01 -0.34 -0.55 8.46 7.59 3gzfA1 ARG 24 HA 0.04 0.21 0.60 -0.75 4.34 4.44 3gzfA1 ARG 24 HB2 0.05 -0.03 0.10 -0.04 1.90 1.98 3gzfA1 ARG 24 HB3 0.05 0.07 0.04 -0.04 1.80 1.92 3gzfA1 ARG 24 HG2 0.05 0.01 -0.13 -0.04 1.67 1.56 3gzfA1 ARG 24 HG3 0.04 -0.01 0.01 -0.04 1.67 1.68 3gzfA1 ARG 24 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 3gzfA1 ARG 24 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 3gzfA1 SER 25 H -0.05 0.03 0.01 -0.55 8.46 7.91 3gzfA1 SER 25 HA -0.26 0.15 0.55 -0.75 4.49 4.17 3gzfA1 SER 25 HB2 -0.88 0.05 0.02 -0.04 3.95 3.10 3gzfA1 SER 25 HB3 -0.31 0.01 0.15 -0.04 3.93 3.73 3gzfA1 TYR 26 H -0.04 0.55 -0.06 -0.55 8.29 8.20 3gzfA1 TYR 26 HA -0.10 0.02 0.36 -0.75 4.56 4.08 3gzfA1 TYR 26 HB2 -0.31 0.04 -0.03 -0.04 3.06 2.72 3gzfA1 TYR 26 HB3 -0.02 0.01 -0.00 -0.04 2.98 2.93 3gzfA1 TYR 26 HD2 0.08 0.01 -0.16 -0.04 7.15 7.04 3gzfA1 TYR 26 HE2 0.09 0.06 -0.10 -0.04 6.85 6.85 3gzfA1 GLU 27 H 0.13 0.40 -0.34 -0.55 8.60 8.25 3gzfA1 GLU 27 HA 0.03 -0.01 0.38 -0.75 4.29 3.93 3gzfA1 GLU 27 HB2 0.10 0.06 0.18 -0.04 2.09 2.39 3gzfA1 GLU 27 HB3 0.05 0.11 0.20 -0.04 1.99 2.31 3gzfA1 GLU 27 HG2 0.01 0.02 -0.30 -0.04 2.34 2.04 3gzfA1 GLU 27 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 3gzfA1 THR 28 H -0.04 0.36 -0.37 -0.55 8.28 7.68 3gzfA1 THR 28 HA -0.01 0.01 0.26 -0.75 4.39 3.90 3gzfA1 THR 28 HB 0.01 0.04 0.05 -0.04 4.32 4.38 3gzfA1 THR 28 HG23 0.09 0.00 -0.11 -0.04 1.22 1.16 3gzfA1 LEU 29 H -0.15 0.57 -0.12 -0.55 8.37 8.12 3gzfA1 LEU 29 HA -0.02 0.06 0.28 -0.75 4.35 3.92 3gzfA1 LEU 29 HB2 -0.19 0.07 0.11 -0.04 1.64 1.60 3gzfA1 LEU 29 HB3 -0.02 -0.09 -0.11 -0.04 1.64 1.38 3gzfA1 LEU 29 HG -0.30 0.09 -0.07 -0.04 1.64 1.31 3gzfA1 LEU 29 HD13 -0.22 -0.02 -0.17 -0.04 0.93 0.49 3gzfA1 LEU 29 HD23 0.03 -0.00 -0.27 -0.04 0.89 0.60 3gzfA1 VAL 30 H -0.31 0.67 -0.01 -0.55 8.24 8.04 3gzfA1 VAL 30 HA -0.17 -0.12 0.33 -0.75 4.13 3.42 3gzfA1 VAL 30 HB -0.30 0.21 0.09 -0.04 2.12 2.08 3gzfA1 VAL 30 HG13 -0.09 -0.05 -0.14 -0.04 0.97 0.66 3gzfA1 VAL 30 HG23 -0.74 -0.00 0.00 -0.04 0.95 0.17 3gzfA1 ASN 31 H -0.09 0.45 -0.63 -0.55 8.53 7.72 3gzfA1 ASN 31 HA -0.04 0.02 0.65 -0.75 4.76 4.62 3gzfA1 ASN 31 HB2 -0.03 0.24 0.12 -0.04 2.88 3.17 3gzfA1 ASN 31 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.84 3gzfA1 ASN 31 HD21 -0.00 -0.10 0.00 -0.04 7.03 6.89 3gzfA1 ASN 31 HD22 -0.03 0.58 0.13 -0.04 7.74 8.38 3gzfA1 SER 32 H -0.05 0.63 -0.38 -0.55 8.46 8.11 3gzfA1 SER 32 HA -0.03 0.15 0.90 -0.75 4.49 4.75 3gzfA1 SER 32 HB2 -0.02 -0.10 0.20 -0.04 3.95 3.99 3gzfA1 SER 32 HB3 -0.02 0.10 -0.11 -0.04 3.93 3.86 3gzfA1 THR 33 H -0.05 0.13 0.07 -0.55 8.28 7.88 3gzfA1 THR 33 HA -0.06 0.17 1.02 -0.75 4.39 4.76 3gzfA1 THR 33 HB -0.09 -0.08 -0.05 -0.04 4.32 4.07 3gzfA1 THR 33 HG23 -0.24 -0.03 -0.03 -0.04 1.22 0.88 3gzfA1 SER 34 H -0.06 0.09 0.09 -0.55 8.46 8.03 3gzfA1 SER 34 HA -0.08 0.16 0.41 -0.75 4.49 4.23 3gzfA1 SER 34 HB2 -0.06 0.50 0.37 -0.04 3.95 4.72 3gzfA1 SER 34 HB3 -0.05 0.04 0.17 -0.04 3.93 4.05 3gzfA1 LEU 35 H -0.06 0.31 0.18 -0.55 8.37 8.26 3gzfA1 LEU 35 HA -0.05 0.04 0.13 -0.75 4.35 3.72 3gzfA1 LEU 35 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 3gzfA1 LEU 35 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 3gzfA1 LEU 35 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 3gzfA1 LEU 35 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 3gzfA1 LEU 35 HD23 0.03 0.02 0.00 -0.04 0.89 0.90 3gzfA1 ASP 36 H -0.06 0.06 -0.35 -0.55 8.40 7.50 3gzfA1 ASP 36 HA -0.05 0.12 0.61 -0.75 4.63 4.56 3gzfA1 ASP 36 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.71 3gzfA1 ASP 36 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.62 3gzfA1 ARG 37 H -0.13 0.34 0.17 -0.55 8.46 8.29 3gzfA1 ARG 37 HA -0.28 0.02 0.48 -0.75 4.34 3.81 3gzfA1 ARG 37 HB2 -0.21 0.19 0.10 -0.04 1.90 1.94 3gzfA1 ARG 37 HB3 -0.42 -0.07 0.01 -0.04 1.80 1.28 3gzfA1 ARG 37 HG2 -0.19 -0.08 0.10 -0.04 1.67 1.45 3gzfA1 ARG 37 HG3 -0.14 0.08 0.24 -0.04 1.67 1.82 3gzfA1 ARG 37 HD2 -0.21 -0.07 0.05 -0.04 3.22 2.94 3gzfA1 ARG 37 HD3 -0.11 -0.05 0.06 -0.04 3.22 3.08 3gzfA1 ILE 38 H -0.14 0.27 -0.46 -0.55 8.25 7.37 3gzfA1 ILE 38 HA -0.05 0.03 0.20 -0.75 4.18 3.60 3gzfA1 ILE 38 HB -0.03 0.04 -0.14 -0.04 1.89 1.72 3gzfA1 ILE 38 HG12 -0.17 0.01 -0.16 -0.04 1.49 1.13 3gzfA1 ILE 38 HG13 -0.12 -0.00 -0.37 -0.04 1.21 0.67 3gzfA1 ILE 38 HG23 0.09 0.01 -0.20 -0.04 0.93 0.80 3gzfA1 ILE 38 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.57 3gzfA1 LYS 39 H -0.04 0.48 -0.25 -0.55 8.42 8.05 3gzfA1 LYS 39 HA 0.03 0.01 0.38 -0.75 4.32 3.98 3gzfA1 LYS 39 HB2 -0.03 0.12 0.24 -0.04 1.87 2.15 3gzfA1 LYS 39 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3gzfA1 LYS 39 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 3gzfA1 LYS 39 HG3 0.00 0.12 0.09 -0.04 1.46 1.63 3gzfA1 LYS 39 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3gzfA1 LYS 39 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3gzfA1 LYS 39 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3gzfA1 LYS 39 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 3gzfA1 SER 40 H -0.09 0.52 -0.17 -0.55 8.46 8.18 3gzfA1 SER 40 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 3gzfA1 SER 40 HB2 -0.10 -0.07 0.07 -0.04 3.95 3.81 3gzfA1 SER 40 HB3 -0.14 0.07 0.16 -0.04 3.93 3.98 3gzfA1 TYR 41 H -0.23 0.65 0.01 -0.55 8.29 8.17 3gzfA1 TYR 41 HA 0.10 -0.07 0.29 -0.75 4.56 4.13 3gzfA1 TYR 41 HB2 -0.03 0.10 0.11 -0.04 3.06 3.19 3gzfA1 TYR 41 HB3 0.18 0.10 -0.20 -0.04 2.98 3.02 3gzfA1 TYR 41 HD2 -0.32 -0.02 -0.14 -0.04 7.15 6.63 3gzfA1 TYR 41 HE2 -0.28 -0.04 -0.06 -0.04 6.85 6.43 3gzfA1 ALA 42 H 0.16 0.73 -0.24 -0.55 8.40 8.50 3gzfA1 ALA 42 HA 0.17 -0.01 0.33 -0.75 4.34 4.07 3gzfA1 ALA 42 HB3 0.07 0.04 -0.01 -0.04 1.41 1.48 3gzfA1 ASN 43 H 0.09 0.60 -0.13 -0.55 8.53 8.55 3gzfA1 ASN 43 HA 0.10 -0.05 0.38 -0.75 4.76 4.43 3gzfA1 ASN 43 HB2 0.06 0.20 0.21 -0.04 2.88 3.30 3gzfA1 ASN 43 HB3 0.06 -0.11 0.03 -0.04 2.79 2.72 3gzfA1 ASN 43 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 3gzfA1 ASN 43 HD22 0.02 -0.04 0.00 -0.04 7.74 7.69 3gzfA1 SER 44 H 0.19 0.48 -0.17 -0.55 8.46 8.41 3gzfA1 SER 44 HA 0.10 0.02 0.56 -0.75 4.49 4.41 3gzfA1 SER 44 HB2 0.29 -0.09 0.12 -0.04 3.95 4.23 3gzfA1 SER 44 HB3 0.18 -0.05 0.06 -0.04 3.93 4.08 3gzfA1 PHE 45 H 0.30 0.59 -0.51 -0.55 8.34 8.16 3gzfA1 PHE 45 HA 0.18 0.02 0.24 -0.75 4.62 4.31 3gzfA1 PHE 45 HB2 0.10 0.16 0.17 -0.04 3.15 3.54 3gzfA1 PHE 45 HB3 0.06 -0.03 0.14 -0.04 3.06 3.18 3gzfA1 PHE 45 HD2 0.08 0.01 -0.17 -0.04 7.28 7.16 3gzfA1 PHE 45 HE2 0.16 -0.00 -0.04 -0.04 7.38 7.46 3gzfA1 PHE 45 HZ 0.10 -0.00 -0.02 -0.04 7.32 7.35 3gzfA1 ASN 46 H 0.10 0.23 -0.05 -0.55 8.53 8.26 3gzfA1 ASN 46 HA -0.39 0.05 0.31 -0.75 4.76 3.98 3gzfA1 ASN 46 HB2 -0.07 0.00 0.04 -0.04 2.88 2.81 3gzfA1 ASN 46 HB3 -0.15 0.00 0.07 -0.04 2.79 2.67 3gzfA1 ASN 46 HD21 0.10 0.02 0.03 -0.04 7.03 7.14 3gzfA1 ASN 46 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 3gzfA1 LYS 47 H -0.10 0.12 -0.27 -0.55 8.42 7.62 3gzfA1 LYS 47 HA -0.16 -0.00 0.33 -0.75 4.32 3.74 3gzfA1 LYS 47 HB2 -0.14 -0.03 0.09 -0.04 1.87 1.75 3gzfA1 LYS 47 HB3 -0.47 0.13 0.05 -0.04 1.79 1.46 3gzfA1 LYS 47 HG2 -0.16 -0.02 0.04 -0.04 1.46 1.28 3gzfA1 LYS 47 HG3 -0.17 -0.03 0.02 -0.04 1.46 1.23 3gzfA1 LYS 47 HD2 -0.73 0.00 -0.09 -0.04 1.69 0.83 3gzfA1 LYS 47 HD3 -0.32 0.02 -0.18 -0.04 1.68 1.16 3gzfA1 LYS 47 HE2 -0.13 0.00 -0.01 -0.04 2.99 2.81 3gzfA1 LYS 47 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.79 3gzfA1 TYR 48 H -0.09 0.38 -0.32 -0.55 8.29 7.71 3gzfA1 TYR 48 HA 0.05 0.00 0.28 -0.75 4.56 4.15 3gzfA1 TYR 48 HB2 -0.06 0.10 0.06 -0.04 3.06 3.13 3gzfA1 TYR 48 HB3 -0.06 -0.03 0.17 -0.04 2.98 3.02 3gzfA1 TYR 48 HD2 -0.01 0.09 -0.08 -0.04 7.15 7.11 3gzfA1 TYR 48 HE2 -0.01 -0.07 -0.06 -0.04 6.85 6.67 3gzfA1 LYS 49 H -0.38 0.51 -0.40 -0.55 8.42 7.60 3gzfA1 LYS 49 HA -0.20 0.13 0.91 -0.75 4.32 4.41 3gzfA1 LYS 49 HB2 -0.81 -0.00 0.05 -0.04 1.87 1.07 3gzfA1 LYS 49 HB3 -0.87 -0.01 0.15 -0.04 1.79 1.02 3gzfA1 LYS 49 HG2 0.08 -0.02 -0.16 -0.04 1.46 1.32 3gzfA1 LYS 49 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 3gzfA1 LYS 49 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 3gzfA1 LYS 49 HD3 0.23 -0.03 -0.02 -0.04 1.68 1.82 3gzfA1 LYS 49 HE2 0.18 -0.01 0.00 -0.04 2.99 3.12 3gzfA1 LYS 49 HE3 0.24 0.02 0.01 -0.04 2.99 3.22 3gzfA1 TYR 50 H -0.45 0.32 0.05 -0.55 8.29 7.66 3gzfA1 TYR 50 HA 0.02 0.18 0.94 -0.75 4.56 4.94 3gzfA1 TYR 50 HB2 -0.03 -0.02 0.26 -0.04 3.06 3.23 3gzfA1 TYR 50 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.03 3gzfA1 TYR 50 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 3gzfA1 TYR 50 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.79 3gzfA1 TYR 51 H 0.20 0.26 -0.29 -0.55 8.29 7.91 3gzfA1 TYR 51 HA 0.00 0.12 0.51 -0.75 4.56 4.43 3gzfA1 TYR 51 HB2 0.07 0.05 -0.05 -0.04 3.06 3.09 3gzfA1 TYR 51 HB3 0.07 0.07 -0.03 -0.04 2.98 3.05 3gzfA1 TYR 51 HD2 -0.00 0.19 -0.41 -0.04 7.15 6.88 3gzfA1 TYR 51 HE2 0.03 0.14 -0.46 -0.04 6.85 6.52 3gzfA1 THR 52 H -0.95 0.10 0.09 -0.55 8.28 6.97 3gzfA1 THR 52 HA -0.09 0.05 0.49 -0.75 4.39 4.09 3gzfA1 THR 52 HB -0.15 -0.02 0.13 -0.04 4.32 4.24 3gzfA1 THR 52 HG23 -0.38 -0.00 0.09 -0.04 1.22 0.89 3gzfA1 GLY 53 H 0.11 0.46 0.17 -0.55 8.43 8.63 3gzfA1 GLY 53 HA2 0.11 0.01 0.32 -0.51 4.01 3.95 3gzfA1 GLY 53 HA3 0.10 -0.05 0.50 -0.51 4.01 4.05 3gzfA1 SER 54 H 0.10 0.03 0.20 -0.55 8.46 8.25 3gzfA1 SER 54 HA 0.06 0.13 0.66 -0.75 4.49 4.58 3gzfA1 SER 54 HB2 0.04 0.05 -0.02 -0.04 3.95 3.97 3gzfA1 SER 54 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 3gzfA1 MET 55 H 0.09 0.02 -0.16 -0.55 8.47 7.87 3gzfA1 MET 55 HA -0.25 0.01 0.06 -0.75 4.52 3.59 3gzfA1 MET 55 HB2 -0.19 0.42 0.07 -0.04 2.15 2.41 3gzfA1 MET 55 HB3 0.01 -0.11 0.51 -0.04 2.03 2.40 3gzfA1 MET 55 HG2 -0.05 0.02 0.04 -0.04 2.63 2.61 3gzfA1 MET 55 HG3 -0.09 0.02 -0.18 -0.04 2.56 2.27 3gzfA1 MET 55 HE3 -0.79 -0.03 -0.21 -0.04 2.10 1.03 3gzfA1 GLY 56 H 0.00 0.05 0.13 -0.55 8.43 8.06 3gzfA1 GLY 56 HA2 0.00 0.22 0.48 -0.51 4.01 4.20 3gzfA1 GLY 56 HA3 0.02 -0.03 0.42 -0.51 4.01 3.91 3gzfA1 GLU 57 H 0.00 0.13 0.19 -0.55 8.60 8.37 3gzfA1 GLU 57 HA -0.00 0.23 0.24 -0.75 4.29 4.00 3gzfA1 GLU 57 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 3gzfA1 GLU 57 HB3 0.00 -0.08 0.20 -0.04 1.99 2.07 3gzfA1 GLU 57 HG2 0.00 0.03 -0.09 -0.04 2.34 2.25 3gzfA1 GLU 57 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.34 3gzfA1 ALA 58 H -0.01 0.19 0.11 -0.55 8.40 8.14 3gzfA1 ALA 58 HA -0.02 0.15 0.28 -0.75 4.34 3.99 3gzfA1 ALA 58 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 3gzfA1 ASP 59 H -0.01 -0.01 -0.41 -0.55 8.40 7.42 3gzfA1 ASP 59 HA -0.01 0.08 0.27 -0.75 4.63 4.22 3gzfA1 ASP 59 HB2 -0.11 0.10 -0.06 -0.04 2.71 2.60 3gzfA1 ASP 59 HB3 -0.21 0.15 -0.05 -0.04 2.70 2.56 3gzfA1 TYR 60 H 0.01 0.36 -0.42 -0.55 8.29 7.69 3gzfA1 TYR 60 HA -0.22 0.06 0.33 -0.75 4.56 3.98 3gzfA1 TYR 60 HB2 -0.12 0.06 0.11 -0.04 3.06 3.07 3gzfA1 TYR 60 HB3 -0.12 0.26 0.22 -0.04 2.98 3.30 3gzfA1 TYR 60 HD2 -0.11 -0.03 -0.07 -0.04 7.15 6.91 3gzfA1 TYR 60 HE2 -0.07 0.06 -0.08 -0.04 6.85 6.71 3gzfA1 ARG 61 H -0.09 0.33 0.03 -0.55 8.46 8.18 3gzfA1 ARG 61 HA -0.37 0.06 0.37 -0.75 4.34 3.63 3gzfA1 ARG 61 HB2 -0.14 -0.07 0.22 -0.04 1.90 1.87 3gzfA1 ARG 61 HB3 -0.32 0.03 0.13 -0.04 1.80 1.60 3gzfA1 ARG 61 HG2 -0.81 -0.01 0.01 -0.04 1.67 0.82 3gzfA1 ARG 61 HG3 -0.17 0.03 0.04 -0.04 1.67 1.53 3gzfA1 ARG 61 HD2 -0.18 -0.00 -0.02 -0.04 3.22 2.98 3gzfA1 ARG 61 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3gzfA1 MET 62 H -0.34 0.44 -0.23 -0.55 8.47 7.80 3gzfA1 MET 62 HA -0.38 -0.06 0.43 -0.75 4.52 3.75 3gzfA1 MET 62 HB2 -0.36 0.15 0.14 -0.04 2.15 2.04 3gzfA1 MET 62 HB3 -0.47 0.00 -0.05 -0.04 2.03 1.47 3gzfA1 MET 62 HG2 -0.08 -0.01 0.01 -0.04 2.63 2.50 3gzfA1 MET 62 HG3 0.09 -0.02 -0.02 -0.04 2.56 2.57 3gzfA1 MET 62 HE3 0.28 0.01 -0.03 -0.04 2.10 2.32 3gzfA1 ALA 63 H -0.71 0.61 -0.00 -0.55 8.40 7.75 3gzfA1 ALA 63 HA -0.66 -0.02 0.42 -0.75 4.34 3.32 3gzfA1 ALA 63 HB3 -0.37 0.03 0.13 -0.04 1.41 1.16 3gzfA1 CYS 64 H -0.52 0.56 -0.40 -0.55 8.50 7.59 3gzfA1 CYS 64 HA -0.11 0.07 0.57 -0.75 4.58 4.36 3gzfA1 CYS 64 HB2 -0.36 0.21 0.25 -0.04 2.97 3.03 3gzfA1 CYS 64 HB3 -0.05 -0.02 -0.12 -0.04 2.97 2.74 3gzfA1 TYR 65 H -0.22 0.54 0.15 -0.55 8.29 8.21 3gzfA1 TYR 65 HA -0.13 -0.04 0.38 -0.75 4.56 4.02 3gzfA1 TYR 65 HB2 -0.17 0.08 0.15 -0.04 3.06 3.08 3gzfA1 TYR 65 HB3 -0.88 -0.08 0.01 -0.04 2.98 1.98 3gzfA1 TYR 65 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 3gzfA1 TYR 65 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 3gzfA1 ALA 66 H 0.03 0.91 -0.22 -0.55 8.40 8.58 3gzfA1 ALA 66 HA 0.31 0.04 0.23 -0.75 4.34 4.16 3gzfA1 ALA 66 HB3 0.26 -0.01 -0.06 -0.04 1.41 1.56 3gzfA1 HIS 67 H 0.25 0.53 -0.26 -0.55 8.41 8.38 3gzfA1 HIS 67 HA 0.40 -0.05 0.33 -0.75 4.63 4.56 3gzfA1 HIS 67 HB2 0.13 0.26 0.28 -0.04 3.26 3.89 3gzfA1 HIS 67 HB3 0.22 0.05 0.25 -0.04 3.20 3.68 3gzfA1 HIS 67 HD2 0.47 -0.01 0.04 -0.04 6.97 7.43 3gzfA1 HIS 67 HE1 -0.10 0.03 0.01 -0.04 7.75 7.65 3gzfA1 LEU 68 H 0.18 0.73 0.04 -0.55 8.37 8.77 3gzfA1 LEU 68 HA -0.30 0.00 0.39 -0.75 4.35 3.69 3gzfA1 LEU 68 HB2 -0.48 0.12 0.08 -0.04 1.64 1.32 3gzfA1 LEU 68 HB3 -0.42 0.02 0.10 -0.04 1.64 1.30 3gzfA1 LEU 68 HG -0.88 -0.01 -0.14 -0.04 1.64 0.57 3gzfA1 LEU 68 HD13 -0.06 -0.04 -0.49 -0.04 0.93 0.30 3gzfA1 LEU 68 HD23 -0.76 -0.00 -0.11 -0.04 0.89 -0.02 3gzfA1 GLY 69 H 0.24 0.68 -0.22 -0.55 8.43 8.57 3gzfA1 GLY 69 HA2 0.29 -0.13 0.31 -0.51 4.01 3.97 3gzfA1 GLY 69 HA3 0.26 0.10 0.18 -0.51 4.01 4.04 3gzfA1 LYS 70 H 0.04 0.65 -0.11 -0.55 8.42 8.44 3gzfA1 LYS 70 HA -0.08 -0.05 0.40 -0.75 4.32 3.83 3gzfA1 LYS 70 HB2 -0.52 0.12 0.17 -0.04 1.87 1.60 3gzfA1 LYS 70 HB3 -0.60 0.07 0.10 -0.04 1.79 1.32 3gzfA1 LYS 70 HG2 -0.28 -0.10 0.03 -0.04 1.46 1.06 3gzfA1 LYS 70 HG3 -0.41 0.00 0.05 -0.04 1.46 1.06 3gzfA1 LYS 70 HD2 -1.81 0.00 -0.02 -0.04 1.69 -0.18 3gzfA1 LYS 70 HD3 -0.74 0.03 -0.05 -0.04 1.68 0.88 3gzfA1 LYS 70 HE2 -0.20 -0.03 -0.04 -0.04 2.99 2.67 3gzfA1 LYS 70 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.72 3gzfA1 ALA 71 H -0.12 0.62 -0.06 -0.55 8.40 8.28 3gzfA1 ALA 71 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 3gzfA1 ALA 71 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3gzfA1 LEU 72 H 0.02 0.68 -0.16 -0.55 8.37 8.36 3gzfA1 LEU 72 HA 0.19 -0.04 0.41 -0.75 4.35 4.16 3gzfA1 LEU 72 HB2 0.14 0.20 0.07 -0.04 1.64 2.01 3gzfA1 LEU 72 HB3 0.22 -0.11 -0.07 -0.04 1.64 1.64 3gzfA1 LEU 72 HG 0.02 0.18 -0.05 -0.04 1.64 1.75 3gzfA1 LEU 72 HD13 0.16 -0.03 -0.15 -0.04 0.93 0.87 3gzfA1 LEU 72 HD23 0.10 -0.03 -0.08 -0.04 0.89 0.84 3gzfA1 MET 73 H 0.06 0.59 -0.07 -0.55 8.47 8.51 3gzfA1 MET 73 HA 0.10 -0.06 0.40 -0.75 4.52 4.21 3gzfA1 MET 73 HB2 -0.00 0.12 0.17 -0.04 2.15 2.40 3gzfA1 MET 73 HB3 0.01 -0.07 0.02 -0.04 2.03 1.96 3gzfA1 MET 73 HG2 0.07 0.19 -0.03 -0.04 2.63 2.81 3gzfA1 MET 73 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.50 3gzfA1 MET 73 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 3gzfA1 ASP 74 H -0.01 0.74 -0.12 -0.55 8.40 8.46 3gzfA1 ASP 74 HA -0.04 -0.03 0.41 -0.75 4.63 4.22 3gzfA1 ASP 74 HB2 -0.02 0.13 0.15 -0.04 2.71 2.93 3gzfA1 ASP 74 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.60 3gzfA1 TYR 75 H 0.10 0.62 -0.06 -0.55 8.29 8.41 3gzfA1 TYR 75 HA -0.10 0.13 0.33 -0.75 4.56 4.17 3gzfA1 TYR 75 HB2 -0.07 0.03 0.04 -0.04 3.06 3.02 3gzfA1 TYR 75 HB3 -0.08 0.07 0.07 -0.04 2.98 3.00 3gzfA1 TYR 75 HD2 -0.54 0.18 -0.30 -0.04 7.15 6.45 3gzfA1 TYR 75 HE2 -0.28 -0.02 -0.45 -0.04 6.85 6.06 3gzfA1 SER 76 H -0.02 0.46 -0.39 -0.55 8.46 7.96 3gzfA1 SER 76 HA -0.52 -0.06 0.22 -0.75 4.49 3.37 3gzfA1 SER 76 HB2 0.00 -0.11 0.02 -0.04 3.95 3.82 3gzfA1 SER 76 HB3 0.13 0.00 0.05 -0.04 3.93 4.07 3gzfA1 VAL 77 H -0.11 0.40 -0.32 -0.55 8.24 7.66 3gzfA1 VAL 77 HA -0.10 -0.03 0.36 -0.75 4.13 3.62 3gzfA1 VAL 77 HB -0.07 0.15 0.22 -0.04 2.12 2.38 3gzfA1 VAL 77 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 3gzfA1 VAL 77 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 3gzfA1 SER 78 H -0.16 0.67 0.01 -0.55 8.46 8.43 3gzfA1 SER 78 HA -0.14 0.10 0.91 -0.75 4.49 4.61 3gzfA1 SER 78 HB2 -0.07 -0.05 0.03 -0.04 3.95 3.82 3gzfA1 SER 78 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.78 3gzfA1 ARG 79 H -0.21 0.11 0.03 -0.55 8.46 7.84 3gzfA1 ARG 79 HA -1.03 0.35 0.03 -0.75 4.34 2.94 3gzfA1 ARG 79 HB2 -0.16 -0.06 0.19 -0.04 1.90 1.82 3gzfA1 ARG 79 HB3 -0.29 -0.10 0.14 -0.04 1.80 1.51 3gzfA1 ARG 79 HG2 -0.25 0.04 0.04 -0.04 1.67 1.46 3gzfA1 ARG 79 HG3 -0.19 -0.08 0.04 -0.04 1.67 1.41 3gzfA1 ARG 79 HD2 -0.51 -0.17 -0.05 -0.04 3.22 2.46 3gzfA1 ARG 79 HD3 -0.80 0.37 -0.15 -0.04 3.22 2.59 3gzfA1 ASN 80 H -0.09 0.93 0.38 -0.55 8.53 9.20 3gzfA1 ASN 80 HA 0.05 0.04 0.84 -0.75 4.76 4.94 3gzfA1 ASN 80 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 3gzfA1 ASN 80 HB3 0.03 0.04 -0.02 -0.04 2.79 2.79 3gzfA1 ASN 80 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 3gzfA1 ASN 80 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 3gzfA1 ASP 81 H 0.11 0.08 0.21 -0.55 8.40 8.26 3gzfA1 ASP 81 HA -0.02 0.29 0.62 -0.75 4.63 4.77 3gzfA1 ASP 81 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 3gzfA1 ASP 81 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.62 3gzfA1 LYS 82 H -0.09 0.52 0.38 -0.55 8.42 8.67 3gzfA1 LYS 82 HA -0.02 0.05 0.77 -0.75 4.32 4.37 3gzfA1 LYS 82 HB2 0.01 0.15 -0.23 -0.04 1.87 1.77 3gzfA1 LYS 82 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 3gzfA1 LYS 82 HG2 -0.03 0.13 -0.12 -0.04 1.46 1.40 3gzfA1 LYS 82 HG3 -0.01 -0.09 0.12 -0.04 1.46 1.43 3gzfA1 LYS 82 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3gzfA1 LYS 82 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3gzfA1 LYS 82 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3gzfA1 LYS 82 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95 3gzfA1 LEU 83 H -0.04 0.16 0.16 -0.55 8.37 8.10 3gzfA1 LEU 83 HA -0.10 -0.03 0.53 -0.75 4.35 4.00 3gzfA1 LEU 83 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 3gzfA1 LEU 83 HB3 -0.04 0.01 0.10 -0.04 1.64 1.67 3gzfA1 LEU 83 HG -0.05 0.09 -0.47 -0.04 1.64 1.16 3gzfA1 LEU 83 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 3gzfA1 LEU 83 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3gzfA1 TYR 84 H -0.24 0.83 0.48 -0.55 8.29 8.81 3gzfA1 TYR 84 HA -0.13 0.18 1.07 -0.75 4.56 4.93 3gzfA1 TYR 84 HB2 -0.47 -0.08 0.02 -0.04 3.06 2.50 3gzfA1 TYR 84 HB3 -0.88 -0.01 0.15 -0.04 2.98 2.20 3gzfA1 TYR 84 HD2 0.00 -0.05 -0.17 -0.04 7.15 6.90 3gzfA1 TYR 84 HE2 0.07 0.09 -0.31 -0.04 6.85 6.66 3gzfA1 THR 85 H -0.64 0.27 0.18 -0.55 8.28 7.56 3gzfA1 THR 85 HA -0.18 0.25 0.73 -0.75 4.39 4.43 3gzfA1 THR 85 HB -0.11 0.12 0.00 -0.04 4.32 4.29 3gzfA1 THR 85 HG23 -0.05 -0.04 -0.13 -0.04 1.22 0.95 3gzfA1 PRO 86 HA -0.08 0.11 0.49 -0.51 4.44 4.46 3gzfA1 PRO 86 HB2 0.06 -0.01 0.00 -0.04 2.28 2.29 3gzfA1 PRO 86 HB3 0.04 0.01 0.20 -0.04 2.02 2.22 3gzfA1 PRO 86 HG2 0.08 0.08 0.02 -0.04 2.03 2.17 3gzfA1 PRO 86 HG3 0.15 -0.05 -0.37 -0.04 2.03 1.72 3gzfA1 PRO 86 HD2 -0.02 -0.04 0.06 -0.04 3.68 3.65 3gzfA1 PRO 86 HD3 0.03 0.36 -0.05 -0.04 3.65 3.94 3gzfA1 PRO 87 HA -0.33 0.00 0.50 -0.51 4.44 4.11 3gzfA1 PRO 87 HB2 -0.12 0.08 -0.01 -0.04 2.28 2.19 3gzfA1 PRO 87 HB3 -0.51 0.03 0.14 -0.04 2.02 1.64 3gzfA1 PRO 87 HG2 -0.30 -0.03 0.01 -0.04 2.03 1.67 3gzfA1 PRO 87 HG3 -0.27 0.12 -0.07 -0.04 2.03 1.77 3gzfA1 PRO 87 HD2 -0.17 0.07 0.25 -0.04 3.68 3.79 3gzfA1 PRO 87 HD3 -0.21 0.15 0.24 -0.04 3.65 3.78 3gzfA1 THR 88 H -0.07 0.07 0.18 -0.55 8.28 7.91 3gzfA1 THR 88 HA -0.00 0.08 0.54 -0.75 4.39 4.24 3gzfA1 THR 88 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 3gzfA1 THR 88 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 3gzfA1 VAL 89 H -0.02 0.18 0.21 -0.55 8.24 8.07 3gzfA1 VAL 89 HA -0.01 0.21 0.90 -0.75 4.13 4.48 3gzfA1 VAL 89 HB -0.11 -0.05 -0.04 -0.04 2.12 1.88 3gzfA1 VAL 89 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 3gzfA1 VAL 89 HG23 -0.13 0.05 -0.24 -0.04 0.95 0.59 3gzfA1 SER 90 H -0.02 0.27 0.17 -0.55 8.46 8.33 3gzfA1 SER 90 HA -0.02 0.17 0.77 -0.75 4.49 4.66 3gzfA1 SER 90 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 3gzfA1 SER 90 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 3gzfA1 VAL 91 H -0.03 0.20 0.09 -0.55 8.24 7.95 3gzfA1 VAL 91 HA -0.03 0.24 1.14 -0.75 4.13 4.72 3gzfA1 VAL 91 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 3gzfA1 VAL 91 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 3gzfA1 VAL 91 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.71 3gzfA1 ASN 92 H -0.02 0.27 0.15 -0.55 8.53 8.39 3gzfA1 ASN 92 HA -0.01 0.13 0.96 -0.75 4.76 5.09 3gzfA1 ASN 92 HB2 -0.00 -0.00 0.01 -0.04 2.88 2.84 3gzfA1 ASN 92 HB3 -0.00 0.10 -0.02 -0.04 2.79 2.82 3gzfA1 ASN 92 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 3gzfA1 ASN 92 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 3gzfA1 SER 93 H -0.01 0.08 0.12 -0.55 8.46 8.10 3gzfA1 SER 93 HA -0.01 0.11 0.38 -0.75 4.49 4.22 3gzfA1 SER 93 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 3gzfA1 SER 93 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 3gzfA1 THR 94 H -0.00 0.22 0.05 -0.55 8.28 8.00 3gzfA1 THR 94 HA 0.00 0.10 0.64 -0.75 4.39 4.37 3gzfA1 THR 94 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 3gzfA1 THR 94 HG23 0.00 -0.01 -0.30 -0.04 1.22 0.87 3gzfA1 LEU 95 H -0.00 0.08 -0.04 -0.55 8.37 7.86 3gzfA1 LEU 95 HA -0.00 0.05 0.20 -0.75 4.35 3.84 3gzfA1 LEU 95 HB2 0.00 0.10 -0.17 -0.04 1.64 1.53 3gzfA1 LEU 95 HB3 -0.00 0.03 0.19 -0.04 1.64 1.83 3gzfA1 LEU 95 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 3gzfA1 LEU 95 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 3gzfA1 LEU 95 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87