============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 -26.950 -4.799 2.207 -99.200 -91.000 TYR 29 0.840 -16.478 -1.174 0.043 -99.200 -91.000 HIS 30 0.900 -15.862 -6.092 6.083 -99.200 -91.000 HIS 52 0.900 -37.112 -12.800 -2.616 -99.200 -91.000 HIS 53 0.900 -34.369 -19.280 2.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fifB1 SER 2 HA 0.04 -0.10 0.23 -0.75 4.49 3.91 3fifB1 SER 2 HB2 0.03 -0.04 0.08 -0.04 3.95 3.97 3fifB1 SER 2 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 3fifB1 SER 3 H -0.00 0.01 0.08 -0.55 8.46 7.99 3fifB1 SER 3 HA -0.13 0.10 0.54 -0.75 4.49 4.24 3fifB1 SER 3 HB2 -0.40 -0.06 -0.08 -0.04 3.95 3.37 3fifB1 SER 3 HB3 -0.37 0.01 -0.09 -0.04 3.93 3.44 3fifB1 ASP 4 H -0.24 0.53 0.27 -0.55 8.40 8.41 3fifB1 ASP 4 HA 0.00 0.12 0.86 -0.75 4.63 4.85 3fifB1 ASP 4 HB2 -0.08 0.01 0.15 -0.04 2.71 2.76 3fifB1 ASP 4 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 3fifB1 TYR 5 H 0.21 0.15 0.11 -0.55 8.29 8.21 3fifB1 TYR 5 HA -0.02 0.42 1.08 -0.75 4.56 5.28 3fifB1 TYR 5 HB2 -0.02 0.05 -0.03 -0.04 3.06 3.03 3fifB1 TYR 5 HB3 -0.03 0.06 0.06 -0.04 2.98 3.02 3fifB1 TYR 5 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.90 3fifB1 TYR 5 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 3fifB1 VAL 6 H 0.06 0.63 0.34 -0.55 8.24 8.71 3fifB1 VAL 6 HA -0.00 0.33 0.82 -0.75 4.13 4.52 3fifB1 VAL 6 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 3fifB1 VAL 6 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 3fifB1 VAL 6 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 3fifB1 ALA 8 HA -0.02 0.16 0.35 -0.75 4.34 4.08 3fifB1 ALA 8 HB3 -0.01 -0.06 0.05 -0.04 1.41 1.35 3fifB1 THR 9 H -0.02 0.55 0.20 -0.55 8.28 8.46 3fifB1 THR 9 HA -0.02 0.18 0.97 -0.75 4.39 4.77 3fifB1 THR 9 HB -0.00 -0.03 0.23 -0.04 4.32 4.48 3fifB1 THR 9 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 3fifB1 LYS 10 H -0.00 0.90 0.31 -0.55 8.42 9.08 3fifB1 LYS 10 HA -0.00 0.09 0.39 -0.75 4.32 4.04 3fifB1 LYS 10 HB2 -0.00 0.09 0.04 -0.04 1.87 1.96 3fifB1 LYS 10 HB3 0.00 0.01 0.21 -0.04 1.79 1.97 3fifB1 LYS 10 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 3fifB1 LYS 10 HG3 0.00 0.02 -0.02 -0.04 1.46 1.41 3fifB1 LYS 10 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3fifB1 LYS 10 HD3 0.00 -0.09 -0.06 -0.04 1.68 1.49 3fifB1 LYS 10 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 3fifB1 LYS 10 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 3fifB1 ASP 11 H 0.00 0.07 -0.10 -0.55 8.40 7.82 3fifB1 ASP 11 HA 0.00 0.15 0.45 -0.75 4.63 4.48 3fifB1 ASP 11 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 3fifB1 ASP 11 HB3 0.00 -0.00 0.08 -0.04 2.70 2.74 3fifB1 GLY 12 H -0.00 0.37 -0.61 -0.55 8.43 7.64 3fifB1 GLY 12 HA2 -0.00 0.09 0.25 -0.51 4.01 3.83 3fifB1 GLY 12 HA3 -0.00 0.13 0.70 -0.51 4.01 4.33 3fifB1 ARG 13 H -0.00 -0.05 -0.14 -0.55 8.46 7.71 3fifB1 ARG 13 HA -0.00 0.20 0.49 -0.75 4.34 4.28 3fifB1 ARG 13 HB2 -0.00 -0.08 0.05 -0.04 1.90 1.82 3fifB1 ARG 13 HB3 -0.00 0.10 0.06 -0.04 1.80 1.92 3fifB1 ARG 13 HG2 0.00 0.04 -0.03 -0.04 1.67 1.65 3fifB1 ARG 13 HG3 0.00 -0.01 -0.14 -0.04 1.67 1.48 3fifB1 ARG 13 HD2 0.01 0.03 -0.02 -0.04 3.22 3.21 3fifB1 ARG 13 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 3fifB1 ILE 15 HA -0.02 -0.12 0.31 -0.75 4.18 3.60 3fifB1 ILE 15 HB -0.19 0.01 -0.07 -0.04 1.89 1.60 3fifB1 ILE 15 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 3fifB1 ILE 15 HG13 -0.05 0.01 -0.53 -0.04 1.21 0.60 3fifB1 ILE 15 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 3fifB1 ILE 15 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 3fifB1 LEU 16 H 0.01 0.04 0.16 -0.55 8.37 8.03 3fifB1 LEU 16 HA 0.00 0.26 0.97 -0.75 4.35 4.83 3fifB1 LEU 16 HB2 0.03 -0.11 0.14 -0.04 1.64 1.65 3fifB1 LEU 16 HB3 0.03 0.07 0.06 -0.04 1.64 1.76 3fifB1 LEU 16 HG 0.00 0.08 -0.03 -0.04 1.64 1.65 3fifB1 LEU 16 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 3fifB1 LEU 16 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 3fifB1 THR 17 H 0.05 0.52 0.29 -0.55 8.28 8.59 3fifB1 THR 17 HA 0.15 0.24 1.10 -0.75 4.39 5.14 3fifB1 THR 17 HB 0.15 -0.02 0.06 -0.04 4.32 4.46 3fifB1 THR 17 HG23 -0.24 0.00 -0.31 -0.04 1.22 0.62 3fifB1 ASP 18 H 0.18 0.78 0.11 -0.55 8.40 8.92 3fifB1 ASP 18 HA 0.10 0.09 0.74 -0.75 4.63 4.80 3fifB1 ASP 18 HB2 0.11 0.09 -0.06 -0.04 2.71 2.80 3fifB1 ASP 18 HB3 0.19 -0.06 0.15 -0.04 2.70 2.94 3fifB1 GLY 19 H 0.13 0.24 -0.16 -0.55 8.43 8.09 3fifB1 GLY 19 HA2 0.10 -0.01 0.31 -0.51 4.01 3.90 3fifB1 GLY 19 HA3 0.02 0.21 0.78 -0.51 4.01 4.50 3fifB1 LYS 20 H -0.26 0.08 0.07 -0.55 8.42 7.76 3fifB1 LYS 20 HA -1.44 0.05 0.42 -0.75 4.32 2.60 3fifB1 LYS 20 HB2 -1.07 -0.06 0.09 -0.04 1.87 0.80 3fifB1 LYS 20 HB3 -0.36 -0.05 0.13 -0.04 1.79 1.47 3fifB1 LYS 20 HG2 -0.31 0.34 -0.18 -0.04 1.46 1.26 3fifB1 LYS 20 HG3 -0.59 -0.03 0.00 -0.04 1.46 0.80 3fifB1 LYS 20 HD2 -0.08 -0.04 -0.00 -0.04 1.69 1.53 3fifB1 LYS 20 HD3 -0.14 -0.05 0.00 -0.04 1.68 1.45 3fifB1 LYS 20 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 3fifB1 LYS 20 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.88 3fifB1 PRO 21 HA -0.05 0.16 0.53 -0.51 4.44 4.57 3fifB1 PRO 21 HB2 -0.07 -0.05 -0.13 -0.04 2.28 1.98 3fifB1 PRO 21 HB3 -0.02 0.02 -0.12 -0.04 2.02 1.85 3fifB1 PRO 21 HG2 -0.09 0.05 -0.03 -0.04 2.03 1.92 3fifB1 PRO 21 HG3 -0.09 0.07 -0.02 -0.04 2.03 1.95 3fifB1 PRO 21 HD2 -0.24 0.04 0.14 -0.04 3.68 3.58 3fifB1 PRO 21 HD3 -0.26 0.12 0.20 -0.04 3.65 3.66 3fifB1 GLU 22 H -0.03 0.77 0.26 -0.55 8.60 9.06 3fifB1 GLU 22 HA -0.06 0.16 0.95 -0.75 4.29 4.58 3fifB1 GLU 22 HB2 -0.08 0.10 -0.03 -0.04 2.09 2.03 3fifB1 GLU 22 HB3 -0.05 -0.08 0.22 -0.04 1.99 2.04 3fifB1 GLU 22 HG2 -0.03 -0.09 -0.17 -0.04 2.34 2.01 3fifB1 GLU 22 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.26 3fifB1 ILE 23 H -0.03 0.22 0.06 -0.55 8.25 7.95 3fifB1 ILE 23 HA -0.00 0.13 0.74 -0.75 4.18 4.30 3fifB1 ILE 23 HB -0.01 -0.01 0.13 -0.04 1.89 1.95 3fifB1 ILE 23 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 3fifB1 ILE 23 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.96 3fifB1 ILE 23 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 3fifB1 ILE 23 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 3fifB1 ASP 24 H -0.00 0.75 0.38 -0.55 8.40 8.98 3fifB1 ASP 24 HA -0.01 0.17 0.94 -0.75 4.63 4.99 3fifB1 ASP 24 HB2 -0.01 0.16 0.12 -0.04 2.71 2.94 3fifB1 ASP 24 HB3 -0.00 -0.16 0.35 -0.04 2.70 2.84 3fifB1 ASP 25 H -0.00 0.33 0.14 -0.55 8.40 8.32 3fifB1 ASP 25 HA -0.00 0.10 0.39 -0.75 4.63 4.36 3fifB1 ASP 25 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 3fifB1 ASP 25 HB3 -0.00 0.05 0.09 -0.04 2.70 2.79 3fifB1 ASP 26 H -0.00 -0.01 -0.33 -0.55 8.40 7.51 3fifB1 ASP 26 HA -0.00 0.19 0.64 -0.75 4.63 4.71 3fifB1 ASP 26 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 3fifB1 ASP 26 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 3fifB1 THR 27 H -0.00 0.07 -0.14 -0.55 8.28 7.66 3fifB1 THR 27 HA -0.00 0.29 1.01 -0.75 4.39 4.94 3fifB1 THR 27 HB -0.00 0.04 0.02 -0.04 4.32 4.34 3fifB1 THR 27 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 3fifB1 GLY 28 H 0.00 0.54 0.24 -0.55 8.43 8.66 3fifB1 GLY 28 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 3fifB1 GLY 28 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 3fifB1 LEU 29 H 0.00 0.14 0.18 -0.55 8.37 8.15 3fifB1 LEU 29 HA 0.02 0.16 1.06 -0.75 4.35 4.83 3fifB1 LEU 29 HB2 0.00 -0.06 -0.01 -0.04 1.64 1.53 3fifB1 LEU 29 HB3 0.01 0.07 -0.10 -0.04 1.64 1.57 3fifB1 LEU 29 HG 0.00 0.03 -0.46 -0.04 1.64 1.17 3fifB1 LEU 29 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 3fifB1 LEU 29 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 3fifB1 VAL 30 H 0.04 0.68 0.24 -0.55 8.24 8.66 3fifB1 VAL 30 HA 0.02 0.21 0.95 -0.75 4.13 4.56 3fifB1 VAL 30 HB 0.08 0.03 0.08 -0.04 2.12 2.27 3fifB1 VAL 30 HG13 0.04 0.00 -0.33 -0.04 0.97 0.64 3fifB1 VAL 30 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 3fifB1 SER 31 H 0.02 0.57 0.23 -0.55 8.46 8.73 3fifB1 SER 31 HA -0.01 0.19 0.96 -0.75 4.49 4.88 3fifB1 SER 31 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 3fifB1 SER 31 HB3 -0.06 0.04 0.03 -0.04 3.93 3.90 3fifB1 TYR 32 H -0.24 0.33 0.25 -0.55 8.29 8.08 3fifB1 TYR 32 HA -0.22 0.15 0.51 -0.75 4.56 4.24 3fifB1 TYR 32 HB2 -0.06 0.06 0.00 -0.04 3.06 3.02 3fifB1 TYR 32 HB3 -0.07 -0.03 -0.32 -0.04 2.98 2.51 3fifB1 TYR 32 HD2 0.00 0.08 -0.43 -0.04 7.15 6.77 3fifB1 TYR 32 HE2 0.01 -0.03 -0.25 -0.04 6.85 6.54 3fifB1 HIS 33 H 0.10 0.24 0.07 -0.55 8.41 8.28 3fifB1 HIS 33 HA -0.09 0.40 0.93 -0.75 4.63 5.12 3fifB1 HIS 33 HB2 0.05 0.09 0.15 -0.04 3.26 3.50 3fifB1 HIS 33 HB3 0.01 -0.05 -0.01 -0.04 3.20 3.11 3fifB1 HIS 33 HD2 0.01 0.12 0.04 -0.04 6.97 7.09 3fifB1 HIS 33 HE1 -0.03 -0.06 -0.08 -0.04 7.75 7.54 3fifB1 ASP 34 H 0.09 0.35 0.15 -0.55 8.40 8.43 3fifB1 ASP 34 HA 0.23 0.38 0.85 -0.75 4.63 5.34 3fifB1 ASP 34 HB2 0.13 -0.01 0.18 -0.04 2.71 2.97 3fifB1 ASP 34 HB3 0.21 0.08 0.03 -0.04 2.70 2.98 3fifB1 GLN 35 H 0.08 0.22 0.07 -0.55 8.47 8.28 3fifB1 GLN 35 HA 0.06 0.16 0.54 -0.75 4.36 4.36 3fifB1 GLN 35 HB2 0.04 -0.00 0.16 -0.04 2.15 2.30 3fifB1 GLN 35 HB3 0.03 0.02 0.18 -0.04 2.02 2.21 3fifB1 GLN 35 HG2 0.05 0.05 -0.11 -0.04 2.40 2.35 3fifB1 GLN 35 HG3 0.06 0.02 -0.18 -0.04 2.39 2.25 3fifB1 GLN 35 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 3fifB1 GLN 35 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 3fifB1 GLN 36 H 0.03 0.18 -0.50 -0.55 8.47 7.63 3fifB1 GLN 36 HA 0.00 0.18 0.56 -0.75 4.36 4.34 3fifB1 GLN 36 HB2 0.00 -0.08 -0.06 -0.04 2.15 1.98 3fifB1 GLN 36 HB3 -0.00 0.03 0.16 -0.04 2.02 2.16 3fifB1 GLN 36 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 3fifB1 GLN 36 HG3 0.02 0.01 -0.74 -0.04 2.39 1.64 3fifB1 GLN 36 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3fifB1 GLN 36 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 3fifB1 GLY 37 H 0.01 0.26 0.11 -0.55 8.43 8.26 3fifB1 GLY 37 HA2 -0.12 0.08 0.36 -0.51 4.01 3.82 3fifB1 GLY 37 HA3 -0.09 0.11 0.44 -0.51 4.01 3.95 3fifB1 ASN 38 H -0.04 -0.04 -0.71 -0.55 8.53 7.20 3fifB1 ASN 38 HA -0.09 0.07 0.50 -0.75 4.76 4.49 3fifB1 ASN 38 HB2 -0.02 -0.11 0.03 -0.04 2.88 2.74 3fifB1 ASN 38 HB3 -0.04 0.12 -0.00 -0.04 2.79 2.83 3fifB1 ASN 38 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 3fifB1 ASN 38 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.67 3fifB1 ALA 39 H -0.06 0.10 0.15 -0.55 8.40 8.05 3fifB1 ALA 39 HA 0.18 0.31 0.58 -0.75 4.34 4.65 3fifB1 ALA 39 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 3fifB1 GLN 41 HA -0.00 0.14 0.34 -0.75 4.36 4.08 3fifB1 GLN 41 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 3fifB1 GLN 41 HB3 0.00 -0.07 -0.09 -0.04 2.02 1.82 3fifB1 GLN 41 HG2 -0.04 -0.04 -0.03 -0.04 2.40 2.24 3fifB1 GLN 41 HG3 -0.04 0.02 -0.13 -0.04 2.39 2.20 3fifB1 GLN 41 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 3fifB1 GLN 41 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.55 3fifB1 ILE 42 H 0.10 0.39 0.24 -0.55 8.25 8.43 3fifB1 ILE 42 HA 0.07 0.11 0.69 -0.75 4.18 4.30 3fifB1 ILE 42 HB 0.21 0.09 -0.11 -0.04 1.89 2.04 3fifB1 ILE 42 HG12 0.04 0.07 -0.12 -0.04 1.49 1.43 3fifB1 ILE 42 HG13 0.06 -0.03 0.08 -0.04 1.21 1.28 3fifB1 ILE 42 HG23 0.11 0.03 -0.13 -0.04 0.93 0.89 3fifB1 ILE 42 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 3fifB1 ASN 43 H 0.03 0.15 0.12 -0.55 8.53 8.29 3fifB1 ASN 43 HA 0.02 0.20 0.62 -0.75 4.76 4.84 3fifB1 ASN 43 HB2 0.02 -0.05 0.18 -0.04 2.88 2.99 3fifB1 ASN 43 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 3fifB1 ASN 43 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 3fifB1 ASN 43 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 3fifB1 ARG 44 H 0.01 0.52 0.20 -0.55 8.46 8.64 3fifB1 ARG 44 HA 0.01 0.09 0.31 -0.75 4.34 3.99 3fifB1 ARG 44 HB2 0.01 -0.07 -0.25 -0.04 1.90 1.55 3fifB1 ARG 44 HB3 0.01 0.02 -0.05 -0.04 1.80 1.73 3fifB1 ARG 44 HG2 0.00 0.09 -0.07 -0.04 1.67 1.66 3fifB1 ARG 44 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 3fifB1 ARG 44 HD2 0.00 -0.08 -0.19 -0.04 3.22 2.91 3fifB1 ARG 44 HD3 0.00 0.02 -0.11 -0.04 3.22 3.09 3fifB1 ASP 45 H 0.01 0.03 -0.41 -0.55 8.40 7.48 3fifB1 ASP 45 HA 0.00 0.11 0.38 -0.75 4.63 4.37 3fifB1 ASP 45 HB2 0.01 -0.00 0.07 -0.04 2.71 2.74 3fifB1 ASP 45 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 3fifB1 ASP 46 H 0.01 0.50 -0.31 -0.55 8.40 8.05 3fifB1 ASP 46 HA 0.00 0.09 0.66 -0.75 4.63 4.62 3fifB1 ASP 46 HB2 0.01 0.16 0.03 -0.04 2.71 2.87 3fifB1 ASP 46 HB3 0.01 -0.13 0.16 -0.04 2.70 2.71 3fifB1 VAL 47 H 0.00 0.44 -0.40 -0.55 8.24 7.73 3fifB1 VAL 47 HA -0.01 0.10 0.95 -0.75 4.13 4.41 3fifB1 VAL 47 HB -0.01 0.02 0.00 -0.04 2.12 2.09 3fifB1 VAL 47 HG13 -0.03 0.01 -0.30 -0.04 0.97 0.61 3fifB1 VAL 47 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3fifB1 SER 48 H -0.01 0.63 0.34 -0.55 8.46 8.87 3fifB1 SER 48 HA -0.00 0.08 0.75 -0.75 4.49 4.56 3fifB1 SER 48 HB2 -0.01 0.13 -0.03 -0.04 3.95 3.99 3fifB1 SER 48 HB3 -0.00 -0.08 -0.06 -0.04 3.93 3.75 3fifB1 GLN 49 H -0.01 0.60 0.27 -0.55 8.47 8.79 3fifB1 GLN 49 HA -0.00 0.11 0.91 -0.75 4.36 4.63 3fifB1 GLN 49 HB2 -0.01 0.06 0.00 -0.04 2.15 2.17 3fifB1 GLN 49 HB3 -0.00 -0.02 -0.06 -0.04 2.02 1.90 3fifB1 GLN 49 HG2 -0.00 0.08 -0.22 -0.04 2.40 2.21 3fifB1 GLN 49 HG3 -0.00 -0.08 -0.32 -0.04 2.39 1.95 3fifB1 GLN 49 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 3fifB1 GLN 49 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 3fifB1 ILE 50 H 0.01 0.18 0.14 -0.55 8.25 8.03 3fifB1 ILE 50 HA 0.02 0.26 0.80 -0.75 4.18 4.50 3fifB1 ILE 50 HB 0.03 -0.06 0.13 -0.04 1.89 1.96 3fifB1 ILE 50 HG12 -0.00 -0.03 -0.28 -0.04 1.49 1.14 3fifB1 ILE 50 HG13 -0.00 -0.06 -0.10 -0.04 1.21 1.01 3fifB1 ILE 50 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 3fifB1 ILE 50 HD13 -0.03 0.06 -0.19 -0.04 0.88 0.68 3fifB1 ILE 51 H 0.03 0.93 0.26 -0.55 8.25 8.92 3fifB1 ILE 51 HA 0.00 0.12 1.00 -0.75 4.18 4.55 3fifB1 ILE 51 HB -0.01 -0.01 0.10 -0.04 1.89 1.92 3fifB1 ILE 51 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.26 3fifB1 ILE 51 HG13 -0.00 0.08 -0.29 -0.04 1.21 0.95 3fifB1 ILE 51 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 3fifB1 ILE 51 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3fifB1 GLU 52 H -0.05 0.21 0.14 -0.55 8.60 8.34 3fifB1 GLU 52 HA -0.57 0.17 0.81 -0.75 4.29 3.94 3fifB1 GLU 52 HB2 -0.08 0.01 -0.03 -0.04 2.09 1.96 3fifB1 GLU 52 HB3 -0.12 -0.01 0.14 -0.04 1.99 1.96 3fifB1 GLU 52 HG2 -0.35 -0.01 -0.30 -0.04 2.34 1.64 3fifB1 GLU 52 HG3 -1.14 -0.02 -0.10 -0.04 2.34 1.04 3fifB1 ARG 53 H -0.28 0.80 0.24 -0.55 8.46 8.67 3fifB1 ARG 53 HA -0.10 0.09 0.85 -0.75 4.34 4.43 3fifB1 ARG 53 HB2 -0.08 0.01 0.04 -0.04 1.90 1.83 3fifB1 ARG 53 HB3 -0.11 -0.02 0.23 -0.04 1.80 1.87 3fifB1 ARG 53 HG2 -0.06 0.14 -0.13 -0.04 1.67 1.58 3fifB1 ARG 53 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 3fifB1 ARG 53 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3fifB1 ARG 53 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 3fifB1 LEU 54 H -0.10 0.16 0.12 -0.55 8.37 8.00 3fifB1 LEU 54 HA -0.19 0.01 0.49 -0.75 4.35 3.90 3fifB1 LEU 54 HB2 -0.21 -0.01 0.02 -0.04 1.64 1.40 3fifB1 LEU 54 HB3 -0.25 0.07 0.05 -0.04 1.64 1.46 3fifB1 LEU 54 HG -0.06 0.03 0.07 -0.04 1.64 1.64 3fifB1 LEU 54 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 3fifB1 LEU 54 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 3fifB1 GLU 55 H -0.24 0.13 0.13 -0.55 8.60 8.07 3fifB1 GLU 55 HA -0.19 0.16 0.84 -0.75 4.29 4.35 3fifB1 GLU 55 HB2 -0.05 -0.05 0.01 -0.04 2.09 1.97 3fifB1 GLU 55 HB3 -0.08 0.09 0.02 -0.04 1.99 1.98 3fifB1 GLU 55 HG2 -0.03 0.19 -0.04 -0.04 2.34 2.42 3fifB1 GLU 55 HG3 -0.13 -0.09 -0.06 -0.04 2.34 2.02 3fifB1 HIS 56 H -0.03 0.25 0.10 -0.55 8.41 8.19 3fifB1 HIS 56 HA -0.15 0.10 0.76 -0.75 4.63 4.58 3fifB1 HIS 56 HB2 -0.02 -0.00 0.06 -0.04 3.26 3.26 3fifB1 HIS 56 HB3 -0.04 0.03 -0.02 -0.04 3.20 3.13 3fifB1 HIS 56 HD2 -0.06 -0.02 -0.03 -0.04 6.97 6.82 3fifB1 HIS 56 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.57 3fifB1 HIS 57 H -0.21 0.09 -0.00 -0.55 8.41 7.75 3fifB1 HIS 57 HA 0.03 0.14 0.25 -0.75 4.63 4.29 3fifB1 HIS 57 HB2 0.03 0.00 0.08 -0.04 3.26 3.33 3fifB1 HIS 57 HB3 0.02 0.03 0.06 -0.04 3.20 3.26 3fifB1 HIS 57 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 3fifB1 HIS 57 HE1 -0.01 0.06 -0.06 -0.04 7.75 7.70