============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 20 0.840 11.984 15.751 8.570 -99.200 -91.000 TRP 24 1.040 26.765 17.230 5.396 -99.200 -91.000 TRP6 24 1.020 26.197 16.338 3.280 -99.200 -91.000 TYR 27 0.840 21.654 20.341 -4.940 -99.200 -91.000 PHE 35 1.000 10.717 26.848 2.314 -99.200 -91.000 HIS 68 0.900 18.041 8.584 -2.958 -99.200 -91.000 PHE 74 1.000 7.350 15.800 4.693 -99.200 -91.000 HIS 79 0.900 8.071 14.415 -0.496 -99.200 -91.000 TYR 90 0.840 9.405 31.809 -5.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fzaA1 GLY 5 HA2 -0.01 0.03 0.23 -0.51 4.01 3.75 3fzaA1 GLY 5 HA3 -0.01 0.08 0.16 -0.51 4.01 3.74 3fzaA1 SER 6 H -0.01 0.22 0.14 -0.55 8.46 8.27 3fzaA1 SER 6 HA -0.01 0.13 0.66 -0.75 4.49 4.52 3fzaA1 SER 6 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 3fzaA1 SER 6 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 3fzaA1 ARG 7 H -0.01 0.19 -0.04 -0.55 8.46 8.05 3fzaA1 ARG 7 HA -0.01 0.12 0.46 -0.75 4.34 4.16 3fzaA1 ARG 7 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 3fzaA1 ARG 7 HB3 -0.00 0.04 -0.00 -0.04 1.80 1.79 3fzaA1 ARG 7 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 3fzaA1 ARG 7 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 3fzaA1 ARG 7 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 3fzaA1 ARG 7 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 3fzaA1 LEU 8 H -0.01 0.14 -0.32 -0.55 8.37 7.63 3fzaA1 LEU 8 HA -0.01 0.06 0.37 -0.75 4.35 4.01 3fzaA1 LEU 8 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 3fzaA1 LEU 8 HB3 -0.02 0.13 0.04 -0.04 1.64 1.75 3fzaA1 LEU 8 HG -0.02 -0.01 -0.12 -0.04 1.64 1.44 3fzaA1 LEU 8 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 3fzaA1 LEU 8 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 3fzaA1 GLU 9 H -0.02 0.49 -0.16 -0.55 8.60 8.37 3fzaA1 GLU 9 HA -0.04 0.02 0.50 -0.75 4.29 4.02 3fzaA1 GLU 9 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 3fzaA1 GLU 9 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 3fzaA1 GLU 9 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.11 3fzaA1 GLU 9 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 3fzaA1 ASP 10 H -0.01 0.48 -0.28 -0.55 8.40 8.04 3fzaA1 ASP 10 HA -0.01 0.03 0.40 -0.75 4.63 4.30 3fzaA1 ASP 10 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 3fzaA1 ASP 10 HB3 -0.01 0.08 0.14 -0.04 2.70 2.87 3fzaA1 ALA 11 H -0.01 0.47 -0.23 -0.55 8.40 8.08 3fzaA1 ALA 11 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3fzaA1 ALA 11 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3fzaA1 VAL 12 H -0.03 0.53 -0.16 -0.55 8.24 8.03 3fzaA1 VAL 12 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 3fzaA1 VAL 12 HB -0.08 0.14 0.16 -0.04 2.12 2.29 3fzaA1 VAL 12 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.57 3fzaA1 VAL 12 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 3fzaA1 LYS 13 H -0.04 0.55 -0.10 -0.55 8.42 8.27 3fzaA1 LYS 13 HA -0.08 0.03 0.43 -0.75 4.32 3.95 3fzaA1 LYS 13 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 3fzaA1 LYS 13 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 3fzaA1 LYS 13 HG2 -0.03 0.10 0.07 -0.04 1.46 1.55 3fzaA1 LYS 13 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.36 3fzaA1 LYS 13 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3fzaA1 LYS 13 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 3fzaA1 LYS 13 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 3fzaA1 LYS 13 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3fzaA1 LYS 14 H -0.03 0.63 -0.11 -0.55 8.42 8.35 3fzaA1 LYS 14 HA -0.02 0.03 0.51 -0.75 4.32 4.08 3fzaA1 LYS 14 HB2 -0.02 0.08 0.16 -0.04 1.87 2.04 3fzaA1 LYS 14 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.66 3fzaA1 LYS 14 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.41 3fzaA1 LYS 14 HG3 -0.02 0.06 0.05 -0.04 1.46 1.52 3fzaA1 LYS 14 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3fzaA1 LYS 14 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3fzaA1 LYS 14 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 3fzaA1 LYS 14 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3fzaA1 THR 15 H -0.04 0.53 -0.20 -0.55 8.28 8.03 3fzaA1 THR 15 HA -0.04 -0.01 0.35 -0.75 4.39 3.93 3fzaA1 THR 15 HB -0.01 0.13 0.15 -0.04 4.32 4.55 3fzaA1 THR 15 HG23 -0.09 -0.03 -0.14 -0.04 1.22 0.91 3fzaA1 VAL 16 H -0.13 0.53 -0.14 -0.55 8.24 7.96 3fzaA1 VAL 16 HA -0.12 0.04 0.41 -0.75 4.13 3.70 3fzaA1 VAL 16 HB -0.19 -0.10 -0.05 -0.04 2.12 1.73 3fzaA1 VAL 16 HG13 -0.90 0.01 -0.07 -0.04 0.97 -0.03 3fzaA1 VAL 16 HG23 -0.17 0.04 -0.02 -0.04 0.95 0.75 3fzaA1 ALA 17 H -0.05 0.41 -0.25 -0.55 8.40 7.97 3fzaA1 ALA 17 HA -0.01 0.08 0.57 -0.75 4.34 4.23 3fzaA1 ALA 17 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3fzaA1 GLU 18 H -0.04 0.42 -0.22 -0.55 8.60 8.22 3fzaA1 GLU 18 HA -0.02 0.02 0.36 -0.75 4.29 3.90 3fzaA1 GLU 18 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 3fzaA1 GLU 18 HB3 -0.03 -0.10 0.03 -0.04 1.99 1.85 3fzaA1 GLU 18 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.21 3fzaA1 GLU 18 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 3fzaA1 ASN 19 H -0.04 0.30 -0.43 -0.55 8.53 7.81 3fzaA1 ASN 19 HA -0.05 0.20 0.95 -0.75 4.76 5.11 3fzaA1 ASN 19 HB2 -0.08 0.06 -0.03 -0.04 2.88 2.79 3fzaA1 ASN 19 HB3 -0.08 -0.05 -0.03 -0.04 2.79 2.58 3fzaA1 ASN 19 HD21 -0.06 -0.10 -0.08 -0.04 7.03 6.76 3fzaA1 ASN 19 HD22 -0.07 0.50 0.05 -0.04 7.74 8.18 3fzaA1 PRO 20 HA -0.02 0.10 0.49 -0.51 4.44 4.50 3fzaA1 PRO 20 HB2 -0.06 -0.13 0.06 -0.04 2.28 2.11 3fzaA1 PRO 20 HB3 -0.03 0.09 -0.21 -0.04 2.02 1.84 3fzaA1 PRO 20 HG2 -0.03 -0.04 0.12 -0.04 2.03 2.03 3fzaA1 PRO 20 HG3 -0.02 0.24 0.05 -0.04 2.03 2.26 3fzaA1 PRO 20 HD2 -0.05 0.01 0.25 -0.04 3.68 3.85 3fzaA1 PRO 20 HD3 -0.04 0.24 0.23 -0.04 3.65 4.04 3fzaA1 VAL 21 H -0.11 0.16 -0.09 -0.55 8.24 7.65 3fzaA1 VAL 21 HA -0.09 0.37 1.07 -0.75 4.13 4.71 3fzaA1 VAL 21 HB -0.34 -0.09 0.02 -0.04 2.12 1.66 3fzaA1 VAL 21 HG13 -0.77 0.00 -0.15 -0.04 0.97 0.02 3fzaA1 VAL 21 HG23 -0.21 -0.00 -0.18 -0.04 0.95 0.51 3fzaA1 VAL 22 H -0.01 0.64 0.30 -0.55 8.24 8.62 3fzaA1 VAL 22 HA -0.17 0.28 0.99 -0.75 4.13 4.48 3fzaA1 VAL 22 HB -0.05 -0.06 0.05 -0.04 2.12 2.02 3fzaA1 VAL 22 HG13 -0.54 -0.03 -0.21 -0.04 0.97 0.16 3fzaA1 VAL 22 HG23 -0.13 0.03 -0.27 -0.04 0.95 0.54 3fzaA1 VAL 23 H -0.18 0.79 0.22 -0.55 8.24 8.52 3fzaA1 VAL 23 HA 0.05 0.23 0.91 -0.75 4.13 4.57 3fzaA1 VAL 23 HB -0.04 -0.01 0.03 -0.04 2.12 2.06 3fzaA1 VAL 23 HG13 0.06 -0.04 -0.25 -0.04 0.97 0.70 3fzaA1 VAL 23 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 3fzaA1 TYR 24 H 0.20 0.75 0.23 -0.55 8.29 8.92 3fzaA1 TYR 24 HA 0.02 0.15 0.92 -0.75 4.56 4.89 3fzaA1 TYR 24 HB2 0.10 0.00 0.24 -0.04 3.06 3.37 3fzaA1 TYR 24 HB3 0.04 -0.03 0.06 -0.04 2.98 3.00 3fzaA1 TYR 24 HD2 0.15 0.06 0.01 -0.04 7.15 7.33 3fzaA1 TYR 24 HE2 -0.20 0.02 -0.08 -0.04 6.85 6.55 3fzaA1 SER 25 H 0.05 0.69 0.42 -0.55 8.46 9.08 3fzaA1 SER 25 HA -0.04 0.06 0.72 -0.75 4.49 4.48 3fzaA1 SER 25 HB2 -0.03 0.08 -0.32 -0.04 3.95 3.64 3fzaA1 SER 25 HB3 -0.04 0.05 -0.20 -0.04 3.93 3.70 3fzaA1 LYS 26 H -0.25 0.25 0.17 -0.55 8.42 8.04 3fzaA1 LYS 26 HA -0.20 -0.03 0.28 -0.75 4.32 3.61 3fzaA1 LYS 26 HB2 -1.04 0.01 0.12 -0.04 1.87 0.92 3fzaA1 LYS 26 HB3 -1.00 -0.02 0.10 -0.04 1.79 0.83 3fzaA1 LYS 26 HG2 -0.08 -0.13 0.20 -0.04 1.46 1.40 3fzaA1 LYS 26 HG3 -0.17 0.06 -0.18 -0.04 1.46 1.13 3fzaA1 LYS 26 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.48 3fzaA1 LYS 26 HD3 0.29 0.02 0.00 -0.04 1.68 1.95 3fzaA1 LYS 26 HE2 0.10 -0.03 -0.10 -0.04 2.99 2.91 3fzaA1 LYS 26 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 3fzaA1 THR 27 H -0.13 0.13 0.06 -0.55 8.28 7.79 3fzaA1 THR 27 HA -0.07 0.13 0.22 -0.75 4.39 3.92 3fzaA1 THR 27 HB 0.04 0.11 0.02 -0.04 4.32 4.45 3fzaA1 THR 27 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 3fzaA1 TRP 28 H -0.34 -0.03 -0.26 -0.55 7.97 6.80 3fzaA1 TRP 28 HA 0.01 0.21 0.48 -0.75 4.62 4.57 3fzaA1 TRP 28 HB2 0.02 0.05 0.08 -0.04 3.23 3.34 3fzaA1 TRP 28 HB3 0.02 0.04 0.03 -0.04 3.23 3.27 3fzaA1 TRP 28 HD1 0.02 0.02 0.01 -0.04 7.22 7.23 3fzaA1 TRP 28 HE1 0.03 0.03 0.01 -0.04 10.20 10.23 3fzaA1 TRP 28 HE3 0.03 -0.00 -0.42 -0.04 7.59 7.16 3fzaA1 TRP 28 HZ2 0.04 0.04 -0.01 -0.04 7.44 7.47 3fzaA1 TRP 28 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.11 3fzaA1 TRP 28 HH2 0.05 0.04 -0.01 -0.04 7.19 7.24 3fzaA1 CYS 29 H -0.49 0.37 -0.36 -0.55 8.50 7.46 3fzaA1 CYS 29 HA 0.06 0.11 0.45 -0.75 4.58 4.44 3fzaA1 CYS 29 HB2 -1.07 0.02 0.06 -0.04 2.97 1.94 3fzaA1 CYS 29 HB3 -0.41 0.06 0.19 -0.04 2.97 2.77 3fzaA1 SER 30 H 0.08 0.23 0.26 -0.55 8.46 8.49 3fzaA1 SER 30 HA -0.04 0.14 0.38 -0.75 4.49 4.21 3fzaA1 SER 30 HB2 -0.16 0.05 0.08 -0.04 3.95 3.88 3fzaA1 SER 30 HB3 -0.04 0.11 0.17 -0.04 3.93 4.13 3fzaA1 TYR 31 H 0.00 0.12 -0.05 -0.55 8.29 7.82 3fzaA1 TYR 31 HA -0.02 0.10 0.46 -0.75 4.56 4.35 3fzaA1 TYR 31 HB2 -0.03 0.09 0.18 -0.04 3.06 3.26 3fzaA1 TYR 31 HB3 -0.03 -0.07 0.14 -0.04 2.98 2.98 3fzaA1 TYR 31 HD2 0.01 -0.03 0.09 -0.04 7.15 7.18 3fzaA1 TYR 31 HE2 0.02 0.04 0.03 -0.04 6.85 6.91 3fzaA1 SER 32 H 0.02 0.13 -0.32 -0.55 8.46 7.74 3fzaA1 SER 32 HA 0.02 0.06 0.60 -0.75 4.49 4.42 3fzaA1 SER 32 HB2 -0.08 -0.10 0.03 -0.04 3.95 3.76 3fzaA1 SER 32 HB3 -0.10 0.26 0.10 -0.04 3.93 4.15 3fzaA1 SER 33 H -0.03 0.49 -0.05 -0.55 8.46 8.32 3fzaA1 SER 33 HA -0.01 0.04 0.41 -0.75 4.49 4.18 3fzaA1 SER 33 HB2 -0.03 0.07 0.14 -0.04 3.95 4.09 3fzaA1 SER 33 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90 3fzaA1 GLU 34 H -0.03 0.41 -0.32 -0.55 8.60 8.12 3fzaA1 GLU 34 HA -0.04 0.07 0.41 -0.75 4.29 3.98 3fzaA1 GLU 34 HB2 -0.02 0.01 0.18 -0.04 2.09 2.22 3fzaA1 GLU 34 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 3fzaA1 GLU 34 HG2 -0.06 0.00 0.00 -0.04 2.34 2.25 3fzaA1 GLU 34 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.24 3fzaA1 VAL 35 H -0.00 0.43 -0.06 -0.55 8.24 8.06 3fzaA1 VAL 35 HA -0.16 0.05 0.50 -0.75 4.13 3.76 3fzaA1 VAL 35 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 3fzaA1 VAL 35 HG13 0.10 0.03 -0.07 -0.04 0.97 0.98 3fzaA1 VAL 35 HG23 -0.17 0.01 -0.04 -0.04 0.95 0.71 3fzaA1 LYS 36 H 0.02 0.57 -0.18 -0.55 8.42 8.28 3fzaA1 LYS 36 HA 0.19 0.03 0.40 -0.75 4.32 4.18 3fzaA1 LYS 36 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 3fzaA1 LYS 36 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 3fzaA1 LYS 36 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 3fzaA1 LYS 36 HG3 0.04 0.01 -0.02 -0.04 1.46 1.46 3fzaA1 LYS 36 HD2 -0.01 -0.02 -0.18 -0.04 1.69 1.45 3fzaA1 LYS 36 HD3 0.00 0.02 -0.06 -0.04 1.68 1.59 3fzaA1 LYS 36 HE2 -0.02 0.02 -0.13 -0.04 2.99 2.82 3fzaA1 LYS 36 HE3 -0.02 -0.09 -0.20 -0.04 2.99 2.63 3fzaA1 SER 37 H -0.02 0.44 -0.27 -0.55 8.46 8.06 3fzaA1 SER 37 HA -0.01 0.04 0.53 -0.75 4.49 4.29 3fzaA1 SER 37 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3fzaA1 SER 37 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 3fzaA1 LEU 38 H -0.14 0.41 -0.16 -0.55 8.37 7.94 3fzaA1 LEU 38 HA -0.20 0.02 0.44 -0.75 4.35 3.85 3fzaA1 LEU 38 HB2 -0.27 -0.02 0.10 -0.04 1.64 1.41 3fzaA1 LEU 38 HB3 -0.48 0.13 0.15 -0.04 1.64 1.40 3fzaA1 LEU 38 HG -0.58 0.04 -0.34 -0.04 1.64 0.72 3fzaA1 LEU 38 HD13 -0.63 -0.01 -0.01 -0.04 0.93 0.24 3fzaA1 LEU 38 HD23 -0.46 -0.02 -0.12 -0.04 0.89 0.25 3fzaA1 PHE 39 H -0.17 0.49 -0.17 -0.55 8.34 7.94 3fzaA1 PHE 39 HA -0.08 0.01 0.40 -0.75 4.62 4.20 3fzaA1 PHE 39 HB2 -0.04 0.07 0.12 -0.04 3.15 3.25 3fzaA1 PHE 39 HB3 -0.04 0.08 -0.08 -0.04 3.06 2.98 3fzaA1 PHE 39 HD2 -0.04 0.00 -0.13 -0.04 7.28 7.07 3fzaA1 PHE 39 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.13 3fzaA1 PHE 39 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 3fzaA1 LYS 40 H 0.07 0.50 -0.12 -0.55 8.42 8.32 3fzaA1 LYS 40 HA 0.04 0.08 0.49 -0.75 4.32 4.16 3fzaA1 LYS 40 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 3fzaA1 LYS 40 HB3 0.00 0.09 0.18 -0.04 1.79 2.02 3fzaA1 LYS 40 HG2 0.00 0.00 -0.14 -0.04 1.46 1.28 3fzaA1 LYS 40 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3fzaA1 LYS 40 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 3fzaA1 LYS 40 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3fzaA1 LYS 40 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3fzaA1 LYS 40 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3fzaA1 ARG 41 H -0.04 0.57 -0.17 -0.55 8.46 8.27 3fzaA1 ARG 41 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 3fzaA1 ARG 41 HB2 -0.10 0.11 0.17 -0.04 1.90 2.04 3fzaA1 ARG 41 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.70 3fzaA1 ARG 41 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.58 3fzaA1 ARG 41 HG3 -0.05 0.25 0.08 -0.04 1.67 1.92 3fzaA1 ARG 41 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 3fzaA1 ARG 41 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 3fzaA1 LEU 42 H -0.03 0.40 -0.30 -0.55 8.37 7.88 3fzaA1 LEU 42 HA -0.00 0.08 0.68 -0.75 4.35 4.36 3fzaA1 LEU 42 HB2 0.04 0.05 0.04 -0.04 1.64 1.73 3fzaA1 LEU 42 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 3fzaA1 LEU 42 HG -0.22 0.12 -0.04 -0.04 1.64 1.46 3fzaA1 LEU 42 HD13 -0.27 -0.04 -0.13 -0.04 0.93 0.45 3fzaA1 LEU 42 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 3fzaA1 ASN 43 H 0.02 0.45 -0.53 -0.55 8.53 7.92 3fzaA1 ASN 43 HA 0.02 0.03 0.31 -0.75 4.76 4.37 3fzaA1 ASN 43 HB2 0.01 -0.00 -0.13 -0.04 2.88 2.72 3fzaA1 ASN 43 HB3 0.02 0.08 0.03 -0.04 2.79 2.87 3fzaA1 ASN 43 HD21 0.00 0.07 0.04 -0.04 7.03 7.10 3fzaA1 ASN 43 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 3fzaA1 VAL 44 H 0.06 0.56 -0.08 -0.55 8.24 8.23 3fzaA1 VAL 44 HA -0.00 0.37 0.72 -0.75 4.13 4.46 3fzaA1 VAL 44 HB 0.14 -0.06 -0.05 -0.04 2.12 2.12 3fzaA1 VAL 44 HG13 -0.17 -0.04 -0.26 -0.04 0.97 0.46 3fzaA1 VAL 44 HG23 0.06 0.06 -0.27 -0.04 0.95 0.75 3fzaA1 ASP 45 H -0.04 0.32 -0.01 -0.55 8.40 8.12 3fzaA1 ASP 45 HA -0.03 0.14 0.77 -0.75 4.63 4.76 3fzaA1 ASP 45 HB2 -0.02 -0.00 -0.05 -0.04 2.71 2.59 3fzaA1 ASP 45 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.73 3fzaA1 PRO 46 HA -0.20 0.11 0.47 -0.51 4.44 4.31 3fzaA1 PRO 46 HB2 -0.23 0.03 -0.33 -0.04 2.28 1.71 3fzaA1 PRO 46 HB3 -0.53 -0.01 -0.15 -0.04 2.02 1.28 3fzaA1 PRO 46 HG2 -0.08 -0.05 -0.13 -0.04 2.03 1.73 3fzaA1 PRO 46 HG3 -0.16 0.00 -0.10 -0.04 2.03 1.73 3fzaA1 PRO 46 HD2 -0.04 0.08 0.11 -0.04 3.68 3.78 3fzaA1 PRO 46 HD3 -0.10 0.26 -0.29 -0.04 3.65 3.48 3fzaA1 LEU 47 H -0.14 0.64 0.31 -0.55 8.37 8.63 3fzaA1 LEU 47 HA -0.09 0.08 0.75 -0.75 4.35 4.33 3fzaA1 LEU 47 HB2 -0.10 0.06 0.14 -0.04 1.64 1.71 3fzaA1 LEU 47 HB3 -0.15 -0.01 0.21 -0.04 1.64 1.65 3fzaA1 LEU 47 HG -0.14 -0.05 -0.32 -0.04 1.64 1.10 3fzaA1 LEU 47 HD13 -0.07 0.00 0.01 -0.04 0.93 0.84 3fzaA1 LEU 47 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 3fzaA1 VAL 48 H -0.09 0.23 0.10 -0.55 8.24 7.94 3fzaA1 VAL 48 HA -0.13 0.25 1.00 -0.75 4.13 4.51 3fzaA1 VAL 48 HB -0.05 -0.00 0.07 -0.04 2.12 2.10 3fzaA1 VAL 48 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.60 3fzaA1 VAL 48 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.73 3fzaA1 VAL 49 H -0.19 0.64 0.24 -0.55 8.24 8.38 3fzaA1 VAL 49 HA -0.05 0.17 0.83 -0.75 4.13 4.32 3fzaA1 VAL 49 HB -0.20 -0.05 0.15 -0.04 2.12 1.98 3fzaA1 VAL 49 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 3fzaA1 VAL 49 HG23 -0.20 0.04 -0.20 -0.04 0.95 0.55 3fzaA1 GLU 50 H -0.01 0.28 0.01 -0.55 8.60 8.33 3fzaA1 GLU 50 HA -0.02 0.11 0.61 -0.75 4.29 4.24 3fzaA1 GLU 50 HB2 0.00 0.06 0.16 -0.04 2.09 2.28 3fzaA1 GLU 50 HB3 -0.01 -0.18 -0.00 -0.04 1.99 1.76 3fzaA1 GLU 50 HG2 -0.02 0.09 -0.17 -0.04 2.34 2.20 3fzaA1 GLU 50 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 3fzaA1 LEU 51 H 0.03 0.70 0.33 -0.55 8.37 8.88 3fzaA1 LEU 51 HA 0.06 0.07 0.34 -0.75 4.35 4.07 3fzaA1 LEU 51 HB2 0.03 0.03 0.15 -0.04 1.64 1.81 3fzaA1 LEU 51 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 3fzaA1 LEU 51 HG 0.13 0.05 0.10 -0.04 1.64 1.87 3fzaA1 LEU 51 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 3fzaA1 LEU 51 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 3fzaA1 ASP 52 H 0.02 0.04 -0.15 -0.55 8.40 7.76 3fzaA1 ASP 52 HA 0.11 0.18 0.56 -0.75 4.63 4.73 3fzaA1 ASP 52 HB2 0.25 0.10 0.14 -0.04 2.71 3.16 3fzaA1 ASP 52 HB3 0.24 0.01 0.11 -0.04 2.70 3.02 3fzaA1 GLU 53 H 0.04 0.45 -0.37 -0.55 8.60 8.17 3fzaA1 GLU 53 HA 0.05 0.17 0.79 -0.75 4.29 4.54 3fzaA1 GLU 53 HB2 0.02 0.12 0.12 -0.04 2.09 2.31 3fzaA1 GLU 53 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 3fzaA1 GLU 53 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 3fzaA1 GLU 53 HG3 0.04 -0.20 -0.07 -0.04 2.34 2.07 3fzaA1 LEU 54 H 0.05 0.31 -0.27 -0.55 8.37 7.91 3fzaA1 LEU 54 HA 0.03 0.21 0.61 -0.75 4.35 4.44 3fzaA1 LEU 54 HB2 0.04 0.07 0.02 -0.04 1.64 1.73 3fzaA1 LEU 54 HB3 0.03 -0.07 0.07 -0.04 1.64 1.64 3fzaA1 LEU 54 HG 0.04 0.19 -0.14 -0.04 1.64 1.69 3fzaA1 LEU 54 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 3fzaA1 LEU 54 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 3fzaA1 GLY 55 H 0.04 0.16 -0.35 -0.55 8.43 7.74 3fzaA1 GLY 55 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 3fzaA1 GLY 55 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 3fzaA1 ALA 56 H 0.02 0.17 0.23 -0.55 8.40 8.28 3fzaA1 ALA 56 HA 0.02 0.06 0.33 -0.75 4.34 4.01 3fzaA1 ALA 56 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 3fzaA1 GLN 57 H 0.02 0.41 -0.20 -0.55 8.47 8.15 3fzaA1 GLN 57 HA 0.01 0.06 0.44 -0.75 4.36 4.12 3fzaA1 GLN 57 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 3fzaA1 GLN 57 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 3fzaA1 GLN 57 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.30 3fzaA1 GLN 57 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 3fzaA1 GLN 57 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 3fzaA1 GLN 57 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 3fzaA1 GLY 58 H 0.03 0.43 -0.45 -0.55 8.43 7.89 3fzaA1 GLY 58 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 3fzaA1 GLY 58 HA3 0.05 0.21 0.30 -0.51 4.01 4.06 3fzaA1 PRO 59 HA 0.03 0.03 0.51 -0.51 4.44 4.50 3fzaA1 PRO 59 HB2 0.02 0.09 0.01 -0.04 2.28 2.35 3fzaA1 PRO 59 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 3fzaA1 PRO 59 HG2 0.04 0.05 0.03 -0.04 2.03 2.11 3fzaA1 PRO 59 HG3 0.05 -0.01 0.02 -0.04 2.03 2.05 3fzaA1 PRO 59 HD2 0.03 0.30 -0.06 -0.04 3.68 3.91 3fzaA1 PRO 59 HD3 0.05 0.15 0.10 -0.04 3.65 3.91 3fzaA1 GLN 60 H 0.01 0.29 -0.40 -0.55 8.47 7.82 3fzaA1 GLN 60 HA -0.00 0.05 0.46 -0.75 4.36 4.12 3fzaA1 GLN 60 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 3fzaA1 GLN 60 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 3fzaA1 GLN 60 HG2 0.00 -0.03 0.03 -0.04 2.40 2.37 3fzaA1 GLN 60 HG3 0.01 0.08 0.06 -0.04 2.39 2.50 3fzaA1 GLN 60 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3fzaA1 GLN 60 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.65 3fzaA1 ILE 61 H -0.00 0.64 0.00 -0.55 8.25 8.34 3fzaA1 ILE 61 HA -0.06 0.02 0.46 -0.75 4.18 3.85 3fzaA1 ILE 61 HB -0.01 0.11 0.15 -0.04 1.89 2.10 3fzaA1 ILE 61 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 3fzaA1 ILE 61 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 3fzaA1 ILE 61 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 3fzaA1 ILE 61 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.80 3fzaA1 GLN 62 H -0.01 0.52 -0.14 -0.55 8.47 8.29 3fzaA1 GLN 62 HA -0.05 0.00 0.36 -0.75 4.36 3.92 3fzaA1 GLN 62 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 3fzaA1 GLN 62 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 3fzaA1 GLN 62 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.35 3fzaA1 GLN 62 HG3 0.03 0.01 -0.16 -0.04 2.39 2.24 3fzaA1 GLN 62 HE21 0.01 0.04 -0.20 -0.04 6.97 6.77 3fzaA1 GLN 62 HE22 0.02 -0.06 -0.12 -0.04 7.69 7.49 3fzaA1 LYS 63 H -0.01 0.48 -0.27 -0.55 8.42 8.06 3fzaA1 LYS 63 HA -0.00 0.01 0.44 -0.75 4.32 4.01 3fzaA1 LYS 63 HB2 -0.01 0.21 0.19 -0.04 1.87 2.22 3fzaA1 LYS 63 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 3fzaA1 LYS 63 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 3fzaA1 LYS 63 HG3 0.00 0.28 0.13 -0.04 1.46 1.82 3fzaA1 LYS 63 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3fzaA1 LYS 63 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3fzaA1 LYS 63 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 3fzaA1 LYS 63 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 3fzaA1 VAL 64 H -0.04 0.41 -0.14 -0.55 8.24 7.92 3fzaA1 VAL 64 HA -0.03 0.01 0.46 -0.75 4.13 3.82 3fzaA1 VAL 64 HB -0.08 0.16 0.18 -0.04 2.12 2.34 3fzaA1 VAL 64 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3fzaA1 VAL 64 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 3fzaA1 LEU 65 H -0.09 0.57 -0.11 -0.55 8.37 8.20 3fzaA1 LEU 65 HA -0.06 -0.01 0.33 -0.75 4.35 3.85 3fzaA1 LEU 65 HB2 -0.08 0.09 0.14 -0.04 1.64 1.74 3fzaA1 LEU 65 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.50 3fzaA1 LEU 65 HG -0.33 0.15 -0.03 -0.04 1.64 1.40 3fzaA1 LEU 65 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.45 3fzaA1 LEU 65 HD23 -0.44 -0.01 -0.05 -0.04 0.89 0.34 3fzaA1 GLU 66 H -0.02 0.63 -0.10 -0.55 8.60 8.56 3fzaA1 GLU 66 HA -0.02 0.06 0.44 -0.75 4.29 4.01 3fzaA1 GLU 66 HB2 0.02 0.04 0.07 -0.04 2.09 2.19 3fzaA1 GLU 66 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 3fzaA1 GLU 66 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 3fzaA1 GLU 66 HG3 0.05 -0.05 -0.37 -0.04 2.34 1.94 3fzaA1 ARG 67 H -0.02 0.47 -0.16 -0.55 8.46 8.20 3fzaA1 ARG 67 HA -0.01 0.01 0.47 -0.75 4.34 4.05 3fzaA1 ARG 67 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 3fzaA1 ARG 67 HB3 -0.02 0.11 0.21 -0.04 1.80 2.06 3fzaA1 ARG 67 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.46 3fzaA1 ARG 67 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 3fzaA1 ARG 67 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3fzaA1 ARG 67 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 3fzaA1 LEU 68 H -0.03 0.60 -0.02 -0.55 8.37 8.37 3fzaA1 LEU 68 HA -0.01 0.04 0.42 -0.75 4.35 4.06 3fzaA1 LEU 68 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 3fzaA1 LEU 68 HB3 0.06 -0.03 0.02 -0.04 1.64 1.65 3fzaA1 LEU 68 HG -0.02 0.11 0.05 -0.04 1.64 1.73 3fzaA1 LEU 68 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3fzaA1 LEU 68 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3fzaA1 THR 69 H -0.09 0.35 -0.18 -0.55 8.28 7.81 3fzaA1 THR 69 HA -0.28 0.24 0.93 -0.75 4.39 4.53 3fzaA1 THR 69 HB -1.58 -0.08 0.06 -0.04 4.32 2.68 3fzaA1 THR 69 HG23 -0.19 -0.01 -0.10 -0.04 1.22 0.88 3fzaA1 GLY 70 H -0.08 0.51 0.07 -0.55 8.43 8.39 3fzaA1 GLY 70 HA2 -0.02 0.09 0.36 -0.51 4.01 3.93 3fzaA1 GLY 70 HA3 -0.03 0.05 0.51 -0.51 4.01 4.03 3fzaA1 GLN 71 H -0.10 0.14 -0.30 -0.55 8.47 7.67 3fzaA1 GLN 71 HA -0.06 0.07 0.71 -0.75 4.36 4.33 3fzaA1 GLN 71 HB2 -0.02 0.10 -0.11 -0.04 2.15 2.08 3fzaA1 GLN 71 HB3 -0.07 0.03 -0.04 -0.04 2.02 1.90 3fzaA1 GLN 71 HG2 -0.06 0.03 -0.19 -0.04 2.40 2.13 3fzaA1 GLN 71 HG3 -0.10 -0.09 0.01 -0.04 2.39 2.17 3fzaA1 GLN 71 HE21 0.03 0.16 -0.08 -0.04 6.97 7.04 3fzaA1 GLN 71 HE22 -0.00 0.38 -0.18 -0.04 7.69 7.84 3fzaA1 HIS 72 H -0.33 0.11 0.14 -0.55 8.41 7.78 3fzaA1 HIS 72 HA -0.00 0.26 0.88 -0.75 4.63 5.01 3fzaA1 HIS 72 HB2 0.01 -0.01 0.11 -0.04 3.26 3.32 3fzaA1 HIS 72 HB3 -0.00 0.06 -0.06 -0.04 3.20 3.15 3fzaA1 HIS 72 HD2 0.03 -0.04 -0.19 -0.04 6.97 6.72 3fzaA1 HIS 72 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 3fzaA1 THR 73 H -0.24 0.03 -0.02 -0.55 8.28 7.50 3fzaA1 THR 73 HA -0.02 0.17 0.84 -0.75 4.39 4.63 3fzaA1 THR 73 HB -0.11 0.07 0.03 -0.04 4.32 4.27 3fzaA1 THR 73 HG23 -0.31 -0.01 -0.04 -0.04 1.22 0.82 3fzaA1 VAL 74 H -0.02 0.12 0.11 -0.55 8.24 7.90 3fzaA1 VAL 74 HA 0.01 0.22 0.49 -0.75 4.13 4.09 3fzaA1 VAL 74 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 3fzaA1 VAL 74 HG13 0.01 0.04 -0.28 -0.04 0.97 0.70 3fzaA1 VAL 74 HG23 -0.19 -0.03 -0.03 -0.04 0.95 0.65 3fzaA1 PRO 75 HA 0.03 0.35 0.50 -0.51 4.44 4.80 3fzaA1 PRO 75 HB2 0.06 0.12 -0.11 -0.04 2.28 2.31 3fzaA1 PRO 75 HB3 0.03 -0.03 0.06 -0.04 2.02 2.03 3fzaA1 PRO 75 HG2 0.02 -0.08 -0.00 -0.04 2.03 1.92 3fzaA1 PRO 75 HG3 0.04 0.15 -0.05 -0.04 2.03 2.13 3fzaA1 PRO 75 HD2 0.02 -0.01 0.22 -0.04 3.68 3.86 3fzaA1 PRO 75 HD3 0.05 -0.08 -0.08 -0.04 3.65 3.51 3fzaA1 ASN 76 H 0.15 0.56 0.29 -0.55 8.53 8.99 3fzaA1 ASN 76 HA 0.10 0.22 0.89 -0.75 4.76 5.22 3fzaA1 ASN 76 HB2 0.13 0.06 0.04 -0.04 2.88 3.07 3fzaA1 ASN 76 HB3 0.35 -0.09 0.18 -0.04 2.79 3.19 3fzaA1 ASN 76 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 3fzaA1 ASN 76 HD22 0.03 0.01 -0.11 -0.04 7.74 7.63 3fzaA1 VAL 77 H -0.01 0.69 0.31 -0.55 8.24 8.67 3fzaA1 VAL 77 HA 0.16 0.29 0.83 -0.75 4.13 4.66 3fzaA1 VAL 77 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 3fzaA1 VAL 77 HG13 0.18 0.01 -0.22 -0.04 0.97 0.90 3fzaA1 VAL 77 HG23 0.13 -0.03 -0.20 -0.04 0.95 0.82 3fzaA1 PHE 78 H 0.29 0.72 0.43 -0.55 8.34 9.24 3fzaA1 PHE 78 HA 0.04 0.25 0.95 -0.75 4.62 5.11 3fzaA1 PHE 78 HB2 0.04 -0.06 0.08 -0.04 3.15 3.17 3fzaA1 PHE 78 HB3 0.05 0.04 -0.21 -0.04 3.06 2.90 3fzaA1 PHE 78 HD2 0.17 0.06 -0.43 -0.04 7.28 7.04 3fzaA1 PHE 78 HE2 0.16 -0.00 -0.15 -0.04 7.38 7.35 3fzaA1 PHE 78 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 3fzaA1 ILE 79 H 0.10 0.64 0.23 -0.55 8.25 8.67 3fzaA1 ILE 79 HA 0.03 0.37 0.98 -0.75 4.18 4.81 3fzaA1 ILE 79 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 3fzaA1 ILE 79 HG12 0.02 0.06 -0.03 -0.04 1.49 1.49 3fzaA1 ILE 79 HG13 0.08 -0.14 -0.50 -0.04 1.21 0.61 3fzaA1 ILE 79 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 3fzaA1 ILE 79 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 3fzaA1 GLY 80 H 0.02 0.75 0.36 -0.55 8.43 9.02 3fzaA1 GLY 80 HA2 0.02 0.13 0.42 -0.51 4.01 4.07 3fzaA1 GLY 80 HA3 0.03 0.02 0.43 -0.51 4.01 3.97 3fzaA1 GLY 81 H 0.09 0.10 -0.40 -0.55 8.43 7.66 3fzaA1 GLY 81 HA2 0.08 0.07 0.03 -0.51 4.01 3.68 3fzaA1 GLY 81 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 3fzaA1 LYS 82 H 0.14 0.49 -0.38 -0.55 8.42 8.11 3fzaA1 LYS 82 HA 0.19 0.12 0.86 -0.75 4.32 4.74 3fzaA1 LYS 82 HB2 0.05 0.05 0.04 -0.04 1.87 1.97 3fzaA1 LYS 82 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 3fzaA1 LYS 82 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.36 3fzaA1 LYS 82 HG3 0.07 0.09 -0.30 -0.04 1.46 1.28 3fzaA1 LYS 82 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 3fzaA1 LYS 82 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 3fzaA1 LYS 82 HE2 0.03 -0.08 -0.00 -0.04 2.99 2.89 3fzaA1 LYS 82 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 3fzaA1 HIS 83 H 0.14 0.15 0.15 -0.55 8.41 8.31 3fzaA1 HIS 83 HA -0.96 0.05 0.62 -0.75 4.63 3.58 3fzaA1 HIS 83 HB2 -0.31 0.03 0.10 -0.04 3.26 3.04 3fzaA1 HIS 83 HB3 -0.15 0.03 0.12 -0.04 3.20 3.15 3fzaA1 HIS 83 HD2 -0.93 0.02 -0.03 -0.04 6.97 5.98 3fzaA1 HIS 83 HE1 -0.11 -0.02 -0.08 -0.04 7.75 7.50 3fzaA1 ILE 84 H -0.66 0.66 0.47 -0.55 8.25 8.17 3fzaA1 ILE 84 HA -0.24 0.18 0.80 -0.75 4.18 4.16 3fzaA1 ILE 84 HB -0.16 0.01 -0.01 -0.04 1.89 1.69 3fzaA1 ILE 84 HG12 -0.07 0.05 -0.10 -0.04 1.49 1.32 3fzaA1 ILE 84 HG13 0.01 -0.05 -0.16 -0.04 1.21 0.97 3fzaA1 ILE 84 HG23 -0.07 -0.04 -0.23 -0.04 0.93 0.56 3fzaA1 ILE 84 HD13 -0.04 0.04 -0.13 -0.04 0.88 0.71 3fzaA1 GLY 85 H -0.70 0.28 0.31 -0.55 8.43 7.76 3fzaA1 GLY 85 HA2 -0.26 0.07 0.31 -0.51 4.01 3.62 3fzaA1 GLY 85 HA3 -0.20 0.11 0.81 -0.51 4.01 4.22 3fzaA1 GLY 86 H -0.08 0.03 0.09 -0.55 8.43 7.93 3fzaA1 GLY 86 HA2 -0.03 0.53 0.82 -0.51 4.01 4.82 3fzaA1 GLY 86 HA3 -0.07 -0.05 0.36 -0.51 4.01 3.74 3fzaA1 CYS 87 H -0.03 0.18 0.14 -0.55 8.50 8.23 3fzaA1 CYS 87 HA -0.02 0.14 0.34 -0.75 4.58 4.29 3fzaA1 CYS 87 HB2 0.09 0.14 0.17 -0.04 2.97 3.33 3fzaA1 CYS 87 HB3 0.13 -0.08 0.19 -0.04 2.97 3.16 3fzaA1 THR 88 H -0.05 0.08 0.01 -0.55 8.28 7.78 3fzaA1 THR 88 HA 0.00 0.11 0.37 -0.75 4.39 4.13 3fzaA1 THR 88 HB -0.02 0.09 0.02 -0.04 4.32 4.37 3fzaA1 THR 88 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 3fzaA1 ASP 89 H -0.05 -0.04 -0.38 -0.55 8.40 7.37 3fzaA1 ASP 89 HA -0.04 0.08 0.38 -0.75 4.63 4.30 3fzaA1 ASP 89 HB2 -0.09 -0.02 -0.05 -0.04 2.71 2.51 3fzaA1 ASP 89 HB3 -0.08 0.26 -0.02 -0.04 2.70 2.82 3fzaA1 THR 90 H -0.05 0.45 -0.26 -0.55 8.28 7.87 3fzaA1 THR 90 HA -0.03 0.07 0.39 -0.75 4.39 4.06 3fzaA1 THR 90 HB -0.10 0.03 0.11 -0.04 4.32 4.32 3fzaA1 THR 90 HG23 -0.20 -0.00 -0.13 -0.04 1.22 0.85 3fzaA1 VAL 91 H -0.04 0.55 -0.10 -0.55 8.24 8.11 3fzaA1 VAL 91 HA 0.03 0.03 0.40 -0.75 4.13 3.84 3fzaA1 VAL 91 HB 0.00 0.04 0.12 -0.04 2.12 2.24 3fzaA1 VAL 91 HG13 0.06 -0.00 -0.07 -0.04 0.97 0.91 3fzaA1 VAL 91 HG23 -0.06 0.03 0.00 -0.04 0.95 0.88 3fzaA1 LYS 92 H -0.00 0.58 -0.12 -0.55 8.42 8.32 3fzaA1 LYS 92 HA 0.01 0.00 0.51 -0.75 4.32 4.08 3fzaA1 LYS 92 HB2 -0.01 0.15 0.18 -0.04 1.87 2.15 3fzaA1 LYS 92 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 3fzaA1 LYS 92 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 3fzaA1 LYS 92 HG3 -0.01 0.17 0.04 -0.04 1.46 1.62 3fzaA1 LYS 92 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3fzaA1 LYS 92 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 3fzaA1 LYS 92 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.79 3fzaA1 LYS 92 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.99 3fzaA1 LEU 93 H 0.01 0.53 -0.15 -0.55 8.37 8.21 3fzaA1 LEU 93 HA 0.01 0.02 0.39 -0.75 4.35 4.01 3fzaA1 LEU 93 HB2 0.02 0.18 0.13 -0.04 1.64 1.93 3fzaA1 LEU 93 HB3 0.03 -0.11 -0.06 -0.04 1.64 1.46 3fzaA1 LEU 93 HG -0.02 0.18 0.07 -0.04 1.64 1.84 3fzaA1 LEU 93 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 3fzaA1 LEU 93 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3fzaA1 TYR 94 H 0.12 0.49 -0.27 -0.55 8.29 8.09 3fzaA1 TYR 94 HA -0.03 -0.13 0.48 -0.75 4.56 4.13 3fzaA1 TYR 94 HB2 -0.07 0.02 0.08 -0.04 3.06 3.05 3fzaA1 TYR 94 HB3 -0.05 0.18 0.22 -0.04 2.98 3.28 3fzaA1 TYR 94 HD2 -0.03 -0.06 -0.00 -0.04 7.15 7.01 3fzaA1 TYR 94 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 3fzaA1 ARG 95 H 0.02 0.62 0.02 -0.55 8.46 8.57 3fzaA1 ARG 95 HA -0.24 0.03 0.39 -0.75 4.34 3.76 3fzaA1 ARG 95 HB2 -0.03 0.08 0.15 -0.04 1.90 2.05 3fzaA1 ARG 95 HB3 -0.06 -0.04 0.08 -0.04 1.80 1.74 3fzaA1 ARG 95 HG2 0.03 0.18 0.03 -0.04 1.67 1.87 3fzaA1 ARG 95 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.57 3fzaA1 ARG 95 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.14 3fzaA1 ARG 95 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.03 3fzaA1 LYS 96 H -0.04 0.43 -0.30 -0.55 8.42 7.96 3fzaA1 LYS 96 HA -0.05 0.06 0.46 -0.75 4.32 4.04 3fzaA1 LYS 96 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 3fzaA1 LYS 96 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.80 3fzaA1 LYS 96 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 3fzaA1 LYS 96 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 3fzaA1 LYS 96 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 3fzaA1 LYS 96 HD3 -0.01 -0.01 -0.22 -0.04 1.68 1.40 3fzaA1 LYS 96 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3fzaA1 LYS 96 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3fzaA1 GLY 97 H -0.12 0.41 -0.56 -0.55 8.43 7.63 3fzaA1 GLY 97 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 3fzaA1 GLY 97 HA3 -0.05 0.08 0.55 -0.51 4.01 4.07 3fzaA1 GLU 98 H -0.01 0.41 -0.09 -0.55 8.60 8.37 3fzaA1 GLU 98 HA 0.01 0.19 0.65 -0.75 4.29 4.38 3fzaA1 GLU 98 HB2 0.01 -0.01 0.05 -0.04 2.09 2.11 3fzaA1 GLU 98 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 3fzaA1 GLU 98 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 3fzaA1 GLU 98 HG3 -0.01 0.11 -0.19 -0.04 2.34 2.21 3fzaA1 LEU 99 H 0.06 0.32 -0.15 -0.55 8.37 8.05 3fzaA1 LEU 99 HA 0.07 0.08 0.30 -0.75 4.35 4.04 3fzaA1 LEU 99 HB2 0.11 -0.04 -0.26 -0.04 1.64 1.41 3fzaA1 LEU 99 HB3 0.24 0.00 -0.04 -0.04 1.64 1.80 3fzaA1 LEU 99 HG 0.11 0.02 -0.30 -0.04 1.64 1.43 3fzaA1 LEU 99 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 3fzaA1 LEU 99 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.67 3fzaA1 GLU 100 H 0.11 0.14 -0.17 -0.55 8.60 8.12 3fzaA1 GLU 100 HA 0.09 0.07 0.40 -0.75 4.29 4.10 3fzaA1 GLU 100 HB2 0.07 0.06 0.06 -0.04 2.09 2.24 3fzaA1 GLU 100 HB3 0.07 0.03 0.00 -0.04 1.99 2.05 3fzaA1 GLU 100 HG2 0.12 0.06 -0.01 -0.04 2.34 2.47 3fzaA1 GLU 100 HG3 0.24 -0.09 -0.01 -0.04 2.34 2.44 3fzaA1 PRO 101 HA 0.03 0.04 0.53 -0.51 4.44 4.53 3fzaA1 PRO 101 HB2 0.02 0.10 0.03 -0.04 2.28 2.39 3fzaA1 PRO 101 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 3fzaA1 PRO 101 HG2 0.01 0.16 0.12 -0.04 2.03 2.28 3fzaA1 PRO 101 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 3fzaA1 PRO 101 HD2 0.03 0.07 -0.48 -0.04 3.68 3.26 3fzaA1 PRO 101 HD3 0.03 0.04 -0.01 -0.04 3.65 3.67 3fzaA1 LEU 102 H 0.04 0.43 -0.27 -0.55 8.37 8.03 3fzaA1 LEU 102 HA 0.03 0.03 0.44 -0.75 4.35 4.10 3fzaA1 LEU 102 HB2 0.05 0.11 0.15 -0.04 1.64 1.90 3fzaA1 LEU 102 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 3fzaA1 LEU 102 HG 0.03 0.18 0.07 -0.04 1.64 1.88 3fzaA1 LEU 102 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.79 3fzaA1 LEU 102 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3fzaA1 LEU 103 H 0.06 0.53 -0.14 -0.55 8.37 8.28 3fzaA1 LEU 103 HA 0.04 0.01 0.41 -0.75 4.35 4.05 3fzaA1 LEU 103 HB2 0.07 0.11 0.16 -0.04 1.64 1.93 3fzaA1 LEU 103 HB3 0.05 0.00 -0.01 -0.04 1.64 1.65 3fzaA1 LEU 103 HG 0.12 0.06 -0.01 -0.04 1.64 1.77 3fzaA1 LEU 103 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 3fzaA1 LEU 103 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 3fzaA1 SER 104 H 0.03 0.54 -0.11 -0.55 8.46 8.38 3fzaA1 SER 104 HA 0.02 0.06 0.51 -0.75 4.49 4.32 3fzaA1 SER 104 HB2 0.02 -0.04 0.08 -0.04 3.95 3.96 3fzaA1 SER 104 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 3fzaA1 GLU 105 H 0.02 0.60 -0.10 -0.55 8.60 8.58 3fzaA1 GLU 105 HA 0.01 0.02 0.47 -0.75 4.29 4.04 3fzaA1 GLU 105 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 3fzaA1 GLU 105 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 3fzaA1 GLU 105 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 3fzaA1 GLU 105 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 3fzaA1 ALA 106 H 0.02 0.31 -0.44 -0.55 8.40 7.73 3fzaA1 ALA 106 HA 0.01 0.09 0.57 -0.75 4.34 4.26 3fzaA1 ALA 106 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 3fzaA1 ASN 107 H 0.01 0.26 -0.54 -0.55 8.53 7.72 3fzaA1 ASN 107 HA 0.00 0.05 0.29 -0.75 4.76 4.35 3fzaA1 ASN 107 HB2 0.00 0.03 -0.38 -0.04 2.88 2.49 3fzaA1 ASN 107 HB3 -0.01 0.10 0.20 -0.04 2.79 3.05 3fzaA1 ASN 107 HD21 -0.00 -0.08 0.03 -0.04 7.03 6.93 3fzaA1 ASN 107 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 3fzaA1 ALA 108 H -0.00 0.53 0.01 -0.55 8.40 8.39 3fzaA1 ALA 108 HA -0.03 -0.05 0.42 -0.75 4.34 3.93 3fzaA1 ALA 108 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 3fzaA1 LYS 109 H -0.03 0.07 0.25 -0.55 8.42 8.15 3fzaA1 LYS 109 HA -0.01 0.07 0.45 -0.75 4.32 4.07 3fzaA1 LYS 109 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.92 3fzaA1 LYS 109 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.75 3fzaA1 LYS 109 HG2 -0.01 0.07 0.07 -0.04 1.46 1.54 3fzaA1 LYS 109 HG3 -0.02 0.06 0.16 -0.04 1.46 1.61 3fzaA1 LYS 109 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 3fzaA1 LYS 109 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 3fzaA1 LYS 109 HE2 -0.01 0.06 0.06 -0.04 2.99 3.05 3fzaA1 LYS 109 HE3 -0.02 0.02 0.07 -0.04 2.99 3.02 3fzaA1 LYS 110 H -0.01 0.11 0.11 -0.55 8.42 8.08 3fzaA1 LYS 110 HA -0.00 -0.05 0.15 -0.75 4.32 3.66 3fzaA1 LYS 110 HB2 -0.00 0.51 0.55 -0.04 1.87 2.89 3fzaA1 LYS 110 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 3fzaA1 LYS 110 HG2 -0.01 -0.08 -0.10 -0.04 1.46 1.23 3fzaA1 LYS 110 HG3 -0.01 -0.02 -0.21 -0.04 1.46 1.17 3fzaA1 LYS 110 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 3fzaA1 LYS 110 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 3fzaA1 LYS 110 HE2 -0.01 -0.04 -0.29 -0.04 2.99 2.61 3fzaA1 LYS 110 HE3 0.00 0.03 -0.37 -0.04 2.99 2.61