============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 2 0.840 8.270 13.623 17.405 -99.200 -91.000 PHE 13 1.000 27.072 16.684 10.883 -99.200 -91.000 TYR 32 0.840 23.049 16.971 8.198 -99.200 -91.000 PHE 36 1.000 19.615 6.199 -0.978 -99.200 -91.000 PHE 62 1.000 18.025 -7.309 6.738 -99.200 -91.000 PHE 72 1.000 22.095 -3.195 15.542 -99.200 -91.000 HIS 89 0.900 27.040 6.907 7.530 -99.200 -91.000 PHE 95 1.000 28.842 -9.528 7.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1frrA1 ALA 1 HA -0.09 -0.05 0.05 -0.75 4.34 3.51 1frrA1 ALA 1 HB3 -0.19 0.00 0.13 -0.04 1.41 1.31 1frrA1 TYR 2 H 0.08 0.56 0.16 -0.55 8.29 8.53 1frrA1 TYR 2 HA 0.01 -0.01 0.51 -0.75 4.56 4.31 1frrA1 TYR 2 HB2 0.01 0.04 -0.03 -0.04 3.06 3.04 1frrA1 TYR 2 HB3 0.01 -0.05 -0.45 -0.04 2.98 2.45 1frrA1 TYR 2 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 1frrA1 TYR 2 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 1frrA1 LYS 3 H 0.11 0.05 0.19 -0.55 8.42 8.22 1frrA1 LYS 3 HA 0.06 0.17 0.41 -0.75 4.32 4.21 1frrA1 LYS 3 HB2 0.04 0.03 0.11 -0.04 1.87 2.02 1frrA1 LYS 3 HB3 0.06 -0.09 0.21 -0.04 1.79 1.92 1frrA1 LYS 3 HG2 0.04 -0.07 -0.21 -0.04 1.46 1.18 1frrA1 LYS 3 HG3 0.04 0.12 -0.11 -0.04 1.46 1.47 1frrA1 LYS 3 HD2 0.03 0.02 -0.07 -0.04 1.69 1.64 1frrA1 LYS 3 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1frrA1 LYS 3 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 1frrA1 LYS 3 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.85 1frrA1 THR 4 H 0.06 0.94 0.50 -0.55 8.28 9.23 1frrA1 THR 4 HA 0.04 0.30 1.06 -0.75 4.39 5.03 1frrA1 THR 4 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 1frrA1 THR 4 HG23 0.03 -0.04 -0.25 -0.04 1.22 0.92 1frrA1 VAL 5 H 0.02 0.56 0.35 -0.55 8.24 8.61 1frrA1 VAL 5 HA 0.01 0.18 0.75 -0.75 4.13 4.32 1frrA1 VAL 5 HB -0.00 -0.10 0.22 -0.04 2.12 2.20 1frrA1 VAL 5 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.63 1frrA1 VAL 5 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1frrA1 LEU 6 H 0.01 0.75 0.32 -0.55 8.37 8.90 1frrA1 LEU 6 HA 0.02 0.22 0.79 -0.75 4.35 4.63 1frrA1 LEU 6 HB2 -0.01 -0.03 0.20 -0.04 1.64 1.76 1frrA1 LEU 6 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1frrA1 LEU 6 HG -0.02 0.07 -0.08 -0.04 1.64 1.57 1frrA1 LEU 6 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.65 1frrA1 LEU 6 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1frrA1 LYS 7 H 0.02 0.61 0.21 -0.55 8.42 8.70 1frrA1 LYS 7 HA -0.01 0.08 0.71 -0.75 4.32 4.35 1frrA1 LYS 7 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 1frrA1 LYS 7 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1frrA1 LYS 7 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 1frrA1 LYS 7 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1frrA1 LYS 7 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1frrA1 LYS 7 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1frrA1 LYS 7 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.90 1frrA1 LYS 7 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1frrA1 THR 8 H 0.07 0.77 0.22 -0.55 8.28 8.79 1frrA1 THR 8 HA 0.03 0.16 0.91 -0.75 4.39 4.73 1frrA1 THR 8 HB -0.02 0.01 0.11 -0.04 4.32 4.37 1frrA1 THR 8 HG23 0.10 0.03 -0.14 -0.04 1.22 1.17 1frrA1 PRO 9 HA -0.04 0.10 0.31 -0.51 4.44 4.31 1frrA1 PRO 9 HB2 -0.12 0.02 0.00 -0.04 2.28 2.14 1frrA1 PRO 9 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1frrA1 PRO 9 HG2 -0.39 0.02 0.08 -0.04 2.03 1.70 1frrA1 PRO 9 HG3 -0.11 0.12 0.08 -0.04 2.03 2.08 1frrA1 PRO 9 HD2 -0.65 0.09 0.17 -0.04 3.68 3.25 1frrA1 PRO 9 HD3 -0.23 0.18 0.15 -0.04 3.65 3.71 1frrA1 SER 10 H 0.00 0.03 -0.50 -0.55 8.46 7.45 1frrA1 SER 10 HA 0.04 0.20 0.80 -0.75 4.49 4.78 1frrA1 SER 10 HB2 0.14 -0.00 -0.03 -0.04 3.95 4.01 1frrA1 SER 10 HB3 0.16 0.02 0.10 -0.04 3.93 4.16 1frrA1 GLY 11 H 0.03 0.54 -0.12 -0.55 8.43 8.34 1frrA1 GLY 11 HA2 -0.11 0.00 0.31 -0.51 4.01 3.71 1frrA1 GLY 11 HA3 -0.23 0.21 0.75 -0.51 4.01 4.24 1frrA1 GLU 12 H -0.35 0.17 0.20 -0.55 8.60 8.08 1frrA1 GLU 12 HA -0.11 0.27 0.94 -0.75 4.29 4.63 1frrA1 GLU 12 HB2 -0.17 -0.01 0.12 -0.04 2.09 1.98 1frrA1 GLU 12 HB3 -0.11 -0.00 -0.07 -0.04 1.99 1.77 1frrA1 GLU 12 HG2 -0.06 0.00 -0.03 -0.04 2.34 2.21 1frrA1 GLU 12 HG3 -0.09 -0.03 -0.02 -0.04 2.34 2.16 1frrA1 PHE 13 H 0.00 0.58 0.35 -0.55 8.34 8.71 1frrA1 PHE 13 HA -0.07 0.15 0.94 -0.75 4.62 4.88 1frrA1 PHE 13 HB2 -0.54 -0.05 0.07 -0.04 3.15 2.59 1frrA1 PHE 13 HB3 -0.56 0.08 -0.08 -0.04 3.06 2.46 1frrA1 PHE 13 HD2 -0.03 0.03 -0.12 -0.04 7.28 7.12 1frrA1 PHE 13 HE2 0.04 -0.04 -0.25 -0.04 7.38 7.10 1frrA1 PHE 13 HZ 0.05 0.05 -0.11 -0.04 7.32 7.26 1frrA1 THR 14 H 0.08 0.17 0.17 -0.55 8.28 8.16 1frrA1 THR 14 HA 0.04 0.20 0.87 -0.75 4.39 4.75 1frrA1 THR 14 HB 0.05 -0.01 0.08 -0.04 4.32 4.39 1frrA1 THR 14 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 1frrA1 LEU 15 H 0.07 0.86 0.50 -0.55 8.37 9.25 1frrA1 LEU 15 HA 0.11 0.11 0.70 -0.75 4.35 4.53 1frrA1 LEU 15 HB2 0.13 0.03 0.04 -0.04 1.64 1.80 1frrA1 LEU 15 HB3 0.24 0.07 -0.22 -0.04 1.64 1.68 1frrA1 LEU 15 HG 0.10 0.01 -0.30 -0.04 1.64 1.41 1frrA1 LEU 15 HD13 0.23 0.01 -0.18 -0.04 0.93 0.96 1frrA1 LEU 15 HD23 0.05 0.06 -0.07 -0.04 0.89 0.89 1frrA1 ASP 16 H 0.07 0.22 0.08 -0.55 8.40 8.23 1frrA1 ASP 16 HA 0.05 0.11 0.31 -0.75 4.63 4.35 1frrA1 ASP 16 HB2 0.04 -0.09 -0.03 -0.04 2.71 2.59 1frrA1 ASP 16 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 1frrA1 VAL 17 H 0.09 0.61 -0.04 -0.55 8.24 8.34 1frrA1 VAL 17 HA 0.06 0.06 0.66 -0.75 4.13 4.15 1frrA1 VAL 17 HB 0.11 0.05 0.12 -0.04 2.12 2.36 1frrA1 VAL 17 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 1frrA1 VAL 17 HG23 0.06 -0.04 -0.16 -0.04 0.95 0.76 1frrA1 PRO 18 HA -0.03 -0.00 0.55 -0.51 4.44 4.44 1frrA1 PRO 18 HB2 0.00 0.07 -0.08 -0.04 2.28 2.23 1frrA1 PRO 18 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1frrA1 PRO 18 HG2 0.02 -0.07 0.01 -0.04 2.03 1.95 1frrA1 PRO 18 HG3 0.01 0.02 0.03 -0.04 2.03 2.06 1frrA1 PRO 18 HD2 0.03 -0.01 0.20 -0.04 3.68 3.86 1frrA1 PRO 18 HD3 0.02 0.31 0.14 -0.04 3.65 4.08 1frrA1 GLU 19 H -0.06 0.07 0.17 -0.55 8.60 8.23 1frrA1 GLU 19 HA 0.22 0.11 0.40 -0.75 4.29 4.26 1frrA1 GLU 19 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.15 1frrA1 GLU 19 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 1frrA1 GLU 19 HG2 0.12 -0.02 0.00 -0.04 2.34 2.40 1frrA1 GLU 19 HG3 0.38 0.09 0.09 -0.04 2.34 2.85 1frrA1 GLY 20 H 0.09 0.16 0.18 -0.55 8.43 8.31 1frrA1 GLY 20 HA2 0.04 -0.05 0.32 -0.51 4.01 3.81 1frrA1 GLY 20 HA3 0.03 0.10 0.55 -0.51 4.01 4.18 1frrA1 THR 21 H 0.05 0.51 -0.27 -0.55 8.28 8.02 1frrA1 THR 21 HA 0.01 0.06 0.79 -0.75 4.39 4.50 1frrA1 THR 21 HB 0.04 0.15 0.05 -0.04 4.32 4.52 1frrA1 THR 21 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1frrA1 THR 22 H 0.00 0.11 0.11 -0.55 8.28 7.95 1frrA1 THR 22 HA 0.01 0.29 0.19 -0.75 4.39 4.13 1frrA1 THR 22 HB -0.01 -0.02 -0.24 -0.04 4.32 4.01 1frrA1 THR 22 HG23 -0.00 0.10 -0.15 -0.04 1.22 1.13 1frrA1 ILE 23 H 0.01 0.51 0.26 -0.55 8.25 8.48 1frrA1 ILE 23 HA 0.03 0.11 0.42 -0.75 4.18 3.98 1frrA1 ILE 23 HB 0.02 -0.04 0.15 -0.04 1.89 1.97 1frrA1 ILE 23 HG12 0.02 0.03 -0.05 -0.04 1.49 1.44 1frrA1 ILE 23 HG13 0.02 0.14 0.02 -0.04 1.21 1.35 1frrA1 ILE 23 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1frrA1 ILE 23 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 1frrA1 LEU 24 H -0.01 0.43 -0.09 -0.55 8.37 8.16 1frrA1 LEU 24 HA -0.01 0.04 0.30 -0.75 4.35 3.93 1frrA1 LEU 24 HB2 -0.03 -0.10 -0.25 -0.04 1.64 1.22 1frrA1 LEU 24 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 1frrA1 LEU 24 HG -0.19 0.06 -0.30 -0.04 1.64 1.17 1frrA1 LEU 24 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.78 1frrA1 LEU 24 HD23 -0.30 -0.01 -0.06 -0.04 0.89 0.48 1frrA1 ASP 25 H -0.03 0.08 -0.28 -0.55 8.40 7.62 1frrA1 ASP 25 HA -0.06 0.05 0.41 -0.75 4.63 4.27 1frrA1 ASP 25 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 1frrA1 ASP 25 HB3 -0.03 0.04 -0.04 -0.04 2.70 2.63 1frrA1 ALA 26 H 0.01 0.55 -0.19 -0.55 8.40 8.23 1frrA1 ALA 26 HA 0.02 0.04 0.47 -0.75 4.34 4.12 1frrA1 ALA 26 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 1frrA1 ALA 27 H 0.05 0.53 -0.16 -0.55 8.40 8.28 1frrA1 ALA 27 HA 0.21 0.04 0.48 -0.75 4.34 4.31 1frrA1 ALA 27 HB3 0.10 0.01 -0.02 -0.04 1.41 1.46 1frrA1 GLU 28 H 0.01 0.49 -0.17 -0.55 8.60 8.38 1frrA1 GLU 28 HA 0.01 0.25 0.49 -0.75 4.29 4.28 1frrA1 GLU 28 HB2 -0.04 0.08 0.15 -0.04 2.09 2.23 1frrA1 GLU 28 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1frrA1 GLU 28 HG2 0.01 0.03 0.07 -0.04 2.34 2.40 1frrA1 GLU 28 HG3 -0.03 0.11 0.06 -0.04 2.34 2.44 1frrA1 GLU 29 H -0.01 0.46 -0.14 -0.55 8.60 8.36 1frrA1 GLU 29 HA -0.03 0.01 0.42 -0.75 4.29 3.93 1frrA1 GLU 29 HB2 -0.00 0.10 0.23 -0.04 2.09 2.38 1frrA1 GLU 29 HB3 -0.01 -0.00 -0.08 -0.04 1.99 1.86 1frrA1 GLU 29 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 1frrA1 GLU 29 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1frrA1 ALA 30 H -0.01 0.36 -0.35 -0.55 8.40 7.85 1frrA1 ALA 30 HA -0.08 0.02 0.51 -0.75 4.34 4.03 1frrA1 ALA 30 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1frrA1 GLY 31 H -0.12 0.32 -0.71 -0.55 8.43 7.37 1frrA1 GLY 31 HA2 -0.13 0.05 0.25 -0.51 4.01 3.66 1frrA1 GLY 31 HA3 -0.26 0.06 0.52 -0.51 4.01 3.81 1frrA1 TYR 32 H -0.11 0.67 0.09 -0.55 8.29 8.38 1frrA1 TYR 32 HA -0.14 0.13 0.65 -0.75 4.56 4.46 1frrA1 TYR 32 HB2 -0.05 -0.03 -0.09 -0.04 3.06 2.85 1frrA1 TYR 32 HB3 -0.11 -0.07 -0.08 -0.04 2.98 2.67 1frrA1 TYR 32 HD2 -0.29 -0.02 -0.06 -0.04 7.15 6.74 1frrA1 TYR 32 HE2 -0.33 -0.01 -0.11 -0.04 6.85 6.37 1frrA1 ASP 33 H 0.10 0.16 0.07 -0.55 8.40 8.17 1frrA1 ASP 33 HA 0.09 0.17 0.85 -0.75 4.63 5.00 1frrA1 ASP 33 HB2 0.07 -0.03 0.13 -0.04 2.71 2.85 1frrA1 ASP 33 HB3 0.08 -0.02 -0.04 -0.04 2.70 2.68 1frrA1 LEU 34 H 0.11 0.26 0.04 -0.55 8.37 8.24 1frrA1 LEU 34 HA -0.05 0.18 0.88 -0.75 4.35 4.61 1frrA1 LEU 34 HB2 0.05 -0.01 -0.04 -0.04 1.64 1.60 1frrA1 LEU 34 HB3 -0.02 0.00 0.00 -0.04 1.64 1.58 1frrA1 LEU 34 HG 0.09 -0.02 -0.41 -0.04 1.64 1.25 1frrA1 LEU 34 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 1frrA1 LEU 34 HD23 0.13 0.03 -0.09 -0.04 0.89 0.92 1frrA1 PRO 35 HA -0.06 0.10 0.39 -0.51 4.44 4.36 1frrA1 PRO 35 HB2 -0.08 0.18 -0.02 -0.04 2.28 2.31 1frrA1 PRO 35 HB3 -0.13 0.04 0.13 -0.04 2.02 2.01 1frrA1 PRO 35 HG2 -0.18 -0.03 0.19 -0.04 2.03 1.97 1frrA1 PRO 35 HG3 -0.40 -0.00 0.18 -0.04 2.03 1.77 1frrA1 PRO 35 HD2 -0.45 0.04 0.26 -0.04 3.68 3.50 1frrA1 PRO 35 HD3 -0.86 0.22 0.21 -0.04 3.65 3.18 1frrA1 PHE 36 H -0.21 0.38 0.18 -0.55 8.34 8.14 1frrA1 PHE 36 HA -0.05 -0.20 0.25 -0.75 4.62 3.86 1frrA1 PHE 36 HB2 -0.03 -0.21 0.02 -0.04 3.15 2.89 1frrA1 PHE 36 HB3 -0.04 0.25 -0.26 -0.04 3.06 2.97 1frrA1 PHE 36 HD2 -0.03 0.14 -0.27 -0.04 7.28 7.08 1frrA1 PHE 36 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.31 1frrA1 PHE 36 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1frrA1 SER 37 H 0.16 -0.18 -0.04 -0.55 8.46 7.85 1frrA1 SER 37 HA -0.08 0.29 0.62 -0.75 4.49 4.56 1frrA1 SER 37 HB2 -0.06 0.14 0.12 -0.04 3.95 4.11 1frrA1 SER 37 HB3 -0.10 0.10 -0.10 -0.04 3.93 3.79 1frrA1 CYS 38 H 0.02 -0.03 0.15 -0.55 8.50 8.09 1frrA1 CYS 38 HA 0.04 0.26 0.20 -0.75 4.58 4.33 1frrA1 CYS 38 HB2 0.02 0.17 0.03 -0.04 2.97 3.15 1frrA1 CYS 38 HB3 -0.00 0.09 0.06 -0.04 2.97 3.08 1frrA1 ARG 39 H 0.08 -0.16 -0.10 -0.55 8.46 7.73 1frrA1 ARG 39 HA 0.01 -0.10 0.27 -0.75 4.34 3.77 1frrA1 ARG 39 HB2 0.03 0.26 -0.17 -0.04 1.90 1.98 1frrA1 ARG 39 HB3 -0.04 0.08 0.20 -0.04 1.80 2.00 1frrA1 ARG 39 HG2 -0.20 -0.07 0.02 -0.04 1.67 1.37 1frrA1 ARG 39 HG3 0.02 -0.04 -0.18 -0.04 1.67 1.43 1frrA1 ARG 39 HD2 -0.48 0.04 -0.08 -0.04 3.22 2.66 1frrA1 ARG 39 HD3 -0.12 0.06 -0.03 -0.04 3.22 3.09 1frrA1 ALA 40 H 0.01 -0.20 -0.43 -0.55 8.40 7.24 1frrA1 ALA 40 HA 0.01 0.33 0.79 -0.75 4.34 4.71 1frrA1 ALA 40 HB3 0.02 0.04 -0.05 -0.04 1.41 1.37 1frrA1 GLY 41 H 0.01 -0.11 -0.04 -0.55 8.43 7.73 1frrA1 GLY 41 HA2 0.03 -0.06 0.28 -0.51 4.01 3.75 1frrA1 GLY 41 HA3 0.04 0.29 0.48 -0.51 4.01 4.31 1frrA1 ALA 42 H 0.01 -0.08 -0.12 -0.55 8.40 7.66 1frrA1 ALA 42 HA 0.15 0.22 0.83 -0.75 4.34 4.78 1frrA1 ALA 42 HB3 0.05 0.05 -0.02 -0.04 1.41 1.45 1frrA1 CYS 43 H -0.17 0.08 0.02 -0.55 8.50 7.89 1frrA1 CYS 43 HA -0.64 0.30 0.45 -0.75 4.58 3.94 1frrA1 CYS 43 HB2 -0.20 0.14 0.21 -0.04 2.97 3.08 1frrA1 CYS 43 HB3 -0.11 0.15 -0.15 -0.04 2.97 2.81 1frrA1 SER 44 H -0.44 0.26 0.12 -0.55 8.46 7.85 1frrA1 SER 44 HA -0.30 0.18 0.88 -0.75 4.49 4.49 1frrA1 SER 44 HB2 -0.09 0.04 0.11 -0.04 3.95 3.96 1frrA1 SER 44 HB3 -0.55 0.08 -0.14 -0.04 3.93 3.29 1frrA1 SER 45 H -0.16 -0.00 -0.06 -0.55 8.46 7.70 1frrA1 SER 45 HA -0.06 0.19 0.32 -0.75 4.49 4.18 1frrA1 SER 45 HB2 -0.03 -0.23 -0.05 -0.04 3.95 3.61 1frrA1 SER 45 HB3 -0.06 0.14 -0.13 -0.04 3.93 3.83 1frrA1 CYS 46 H -0.04 -0.08 -0.26 -0.55 8.50 7.58 1frrA1 CYS 46 HA -0.01 0.40 0.55 -0.75 4.58 4.77 1frrA1 CYS 46 HB2 0.03 0.07 0.17 -0.04 2.97 3.20 1frrA1 CYS 46 HB3 0.06 -0.03 0.09 -0.04 2.97 3.05 1frrA1 LEU 47 H -0.01 0.31 -0.53 -0.55 8.37 7.59 1frrA1 LEU 47 HA 0.07 0.14 0.52 -0.75 4.35 4.33 1frrA1 LEU 47 HB2 -0.00 0.11 0.10 -0.04 1.64 1.80 1frrA1 LEU 47 HB3 0.04 -0.16 0.00 -0.04 1.64 1.48 1frrA1 LEU 47 HG 0.23 0.14 -0.14 -0.04 1.64 1.83 1frrA1 LEU 47 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1frrA1 LEU 47 HD23 -0.18 0.01 -0.24 -0.04 0.89 0.44 1frrA1 GLY 48 H 0.13 0.51 0.45 -0.55 8.43 8.98 1frrA1 GLY 48 HA2 0.10 0.14 0.72 -0.51 4.01 4.47 1frrA1 GLY 48 HA3 0.07 0.00 0.40 -0.51 4.01 3.97 1frrA1 LYS 49 H 0.03 0.56 0.30 -0.55 8.42 8.75 1frrA1 LYS 49 HA -0.13 0.26 0.72 -0.75 4.32 4.42 1frrA1 LYS 49 HB2 -0.20 -0.02 -0.22 -0.04 1.87 1.39 1frrA1 LYS 49 HB3 -0.10 -0.08 0.06 -0.04 1.79 1.62 1frrA1 LYS 49 HG2 -0.23 0.06 -0.23 -0.04 1.46 1.02 1frrA1 LYS 49 HG3 -0.49 0.02 -0.25 -0.04 1.46 0.70 1frrA1 LYS 49 HD2 -1.30 -0.06 -0.13 -0.04 1.69 0.16 1frrA1 LYS 49 HD3 -0.27 -0.07 -0.09 -0.04 1.68 1.21 1frrA1 LYS 49 HE2 -0.19 -0.06 -0.02 -0.04 2.99 2.68 1frrA1 LYS 49 HE3 -0.35 0.42 0.07 -0.04 2.99 3.08 1frrA1 VAL 50 H -0.09 0.80 0.18 -0.55 8.24 8.58 1frrA1 VAL 50 HA -0.03 0.04 0.82 -0.75 4.13 4.21 1frrA1 VAL 50 HB -0.05 0.07 0.10 -0.04 2.12 2.20 1frrA1 VAL 50 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.59 1frrA1 VAL 50 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 1frrA1 VAL 51 H -0.04 0.65 0.47 -0.55 8.24 8.77 1frrA1 VAL 51 HA -0.05 0.12 0.69 -0.75 4.13 4.13 1frrA1 VAL 51 HB -0.03 0.05 0.15 -0.04 2.12 2.26 1frrA1 VAL 51 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.82 1frrA1 VAL 51 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.81 1frrA1 SER 52 H -0.03 0.28 0.31 -0.55 8.46 8.47 1frrA1 SER 52 HA -0.03 0.12 0.60 -0.75 4.49 4.43 1frrA1 SER 52 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.96 1frrA1 SER 52 HB3 -0.02 0.12 -0.17 -0.04 3.93 3.82 1frrA1 GLY 53 H -0.03 0.09 0.16 -0.55 8.43 8.10 1frrA1 GLY 53 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 1frrA1 GLY 53 HA3 -0.05 0.34 0.76 -0.51 4.01 4.56 1frrA1 SER 54 H -0.09 0.19 0.14 -0.55 8.46 8.16 1frrA1 SER 54 HA -0.05 0.18 0.63 -0.75 4.49 4.50 1frrA1 SER 54 HB2 -0.04 0.06 0.08 -0.04 3.95 4.00 1frrA1 SER 54 HB3 -0.04 0.06 -0.10 -0.04 3.93 3.81 1frrA1 VAL 55 H -0.04 0.31 0.18 -0.55 8.24 8.14 1frrA1 VAL 55 HA -0.07 0.16 0.93 -0.75 4.13 4.40 1frrA1 VAL 55 HB -0.02 -0.02 -0.20 -0.04 2.12 1.84 1frrA1 VAL 55 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.52 1frrA1 VAL 55 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.62 1frrA1 ASP 56 H -0.02 0.86 0.31 -0.55 8.40 9.00 1frrA1 ASP 56 HA -0.01 0.11 0.79 -0.75 4.63 4.78 1frrA1 ASP 56 HB2 -0.01 0.07 -0.00 -0.04 2.71 2.72 1frrA1 ASP 56 HB3 -0.01 0.08 0.19 -0.04 2.70 2.92 1frrA1 GLU 57 H 0.01 0.30 0.01 -0.55 8.60 8.37 1frrA1 GLU 57 HA 0.02 0.20 0.68 -0.75 4.29 4.44 1frrA1 GLU 57 HB2 0.03 -0.10 0.16 -0.04 2.09 2.13 1frrA1 GLU 57 HB3 0.02 0.00 -0.13 -0.04 1.99 1.85 1frrA1 GLU 57 HG2 0.02 0.07 -0.10 -0.04 2.34 2.28 1frrA1 GLU 57 HG3 0.03 0.07 -0.05 -0.04 2.34 2.35 1frrA1 SER 58 H 0.01 0.13 -0.24 -0.55 8.46 7.81 1frrA1 SER 58 HA 0.01 0.13 0.40 -0.75 4.49 4.28 1frrA1 SER 58 HB2 0.01 0.08 0.08 -0.04 3.95 4.07 1frrA1 SER 58 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1frrA1 GLU 59 H 0.02 0.03 -0.29 -0.55 8.60 7.80 1frrA1 GLU 59 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1frrA1 GLU 59 HB2 0.02 -0.09 -0.04 -0.04 2.09 1.93 1frrA1 GLU 59 HB3 0.02 0.06 -0.02 -0.04 1.99 2.00 1frrA1 GLU 59 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1frrA1 GLU 59 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 1frrA1 GLY 60 H 0.03 0.16 -0.23 -0.55 8.43 7.84 1frrA1 GLY 60 HA2 0.06 0.01 0.55 -0.51 4.01 4.12 1frrA1 GLY 60 HA3 0.06 -0.09 0.32 -0.51 4.01 3.79 1frrA1 SER 61 H 0.10 0.49 0.41 -0.55 8.46 8.92 1frrA1 SER 61 HA 0.04 0.21 0.84 -0.75 4.49 4.82 1frrA1 SER 61 HB2 0.04 -0.03 0.17 -0.04 3.95 4.09 1frrA1 SER 61 HB3 0.04 0.12 -0.06 -0.04 3.93 3.99 1frrA1 PHE 62 H 0.19 -0.02 0.14 -0.55 8.34 8.10 1frrA1 PHE 62 HA 0.00 0.29 0.95 -0.75 4.62 5.11 1frrA1 PHE 62 HB2 0.01 -0.11 -0.12 -0.04 3.15 2.89 1frrA1 PHE 62 HB3 0.01 -0.05 -0.00 -0.04 3.06 2.98 1frrA1 PHE 62 HD2 -0.00 0.04 -0.27 -0.04 7.28 7.01 1frrA1 PHE 62 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1frrA1 PHE 62 HZ 0.00 0.08 -0.07 -0.04 7.32 7.29 1frrA1 LEU 63 H 0.12 0.01 -0.01 -0.55 8.37 7.94 1frrA1 LEU 63 HA -0.14 0.09 0.62 -0.75 4.35 4.16 1frrA1 LEU 63 HB2 0.08 0.02 -0.02 -0.04 1.64 1.69 1frrA1 LEU 63 HB3 0.07 0.04 -0.09 -0.04 1.64 1.62 1frrA1 LEU 63 HG 0.27 -0.12 -0.12 -0.04 1.64 1.64 1frrA1 LEU 63 HD13 0.16 0.01 -0.32 -0.04 0.93 0.73 1frrA1 LEU 63 HD23 0.15 0.02 -0.13 -0.04 0.89 0.89 1frrA1 ASP 64 H -0.10 0.07 0.17 -0.55 8.40 7.99 1frrA1 ASP 64 HA -0.05 0.22 0.48 -0.75 4.63 4.52 1frrA1 ASP 64 HB2 -0.06 0.08 0.14 -0.04 2.71 2.82 1frrA1 ASP 64 HB3 -0.11 0.12 0.11 -0.04 2.70 2.78 1frrA1 ASP 65 H -0.02 0.21 0.16 -0.55 8.40 8.20 1frrA1 ASP 65 HA 0.01 0.15 0.37 -0.75 4.63 4.41 1frrA1 ASP 65 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.72 1frrA1 ASP 65 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 1frrA1 GLY 66 H -0.00 0.08 -0.13 -0.55 8.43 7.83 1frrA1 GLY 66 HA2 0.02 0.15 0.46 -0.51 4.01 4.13 1frrA1 GLY 66 HA3 0.01 0.08 0.25 -0.51 4.01 3.85 1frrA1 GLN 67 H 0.02 0.03 -0.38 -0.55 8.47 7.59 1frrA1 GLN 67 HA 0.20 0.12 0.53 -0.75 4.36 4.45 1frrA1 GLN 67 HB2 0.03 0.04 0.10 -0.04 2.15 2.28 1frrA1 GLN 67 HB3 0.10 0.02 -0.01 -0.04 2.02 2.09 1frrA1 GLN 67 HG2 -0.05 0.09 0.03 -0.04 2.40 2.44 1frrA1 GLN 67 HG3 -0.01 -0.10 0.01 -0.04 2.39 2.25 1frrA1 GLN 67 HE21 -0.12 0.05 0.02 -0.04 6.97 6.88 1frrA1 GLN 67 HE22 -0.14 0.05 0.02 -0.04 7.69 7.58 1frrA1 MET 68 H 0.06 0.41 -0.19 -0.55 8.47 8.21 1frrA1 MET 68 HA 0.09 0.19 0.46 -0.75 4.52 4.50 1frrA1 MET 68 HB2 0.03 0.04 0.09 -0.04 2.15 2.26 1frrA1 MET 68 HB3 0.03 -0.00 0.02 -0.04 2.03 2.04 1frrA1 MET 68 HG2 0.08 0.04 -0.09 -0.04 2.63 2.62 1frrA1 MET 68 HG3 0.05 0.09 -0.15 -0.04 2.56 2.51 1frrA1 MET 68 HE3 0.02 0.04 -0.13 -0.04 2.10 1.99 1frrA1 GLU 69 H 0.04 0.40 -0.27 -0.55 8.60 8.23 1frrA1 GLU 69 HA 0.00 0.04 0.33 -0.75 4.29 3.92 1frrA1 GLU 69 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 1frrA1 GLU 69 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 1frrA1 GLU 69 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1frrA1 GLU 69 HG3 0.01 0.21 0.07 -0.04 2.34 2.59 1frrA1 GLU 70 H 0.05 0.37 -0.26 -0.55 8.60 8.21 1frrA1 GLU 70 HA -0.03 0.04 0.47 -0.75 4.29 4.01 1frrA1 GLU 70 HB2 0.20 0.15 0.22 -0.04 2.09 2.62 1frrA1 GLU 70 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.94 1frrA1 GLU 70 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 1frrA1 GLU 70 HG3 0.07 0.09 0.08 -0.04 2.34 2.54 1frrA1 GLY 71 H -0.03 0.36 -0.57 -0.55 8.43 7.64 1frrA1 GLY 71 HA2 -0.08 0.03 0.29 -0.51 4.01 3.74 1frrA1 GLY 71 HA3 -0.18 0.21 0.76 -0.51 4.01 4.29 1frrA1 PHE 72 H -0.04 0.30 -0.02 -0.55 8.34 8.03 1frrA1 PHE 72 HA 0.02 0.26 0.59 -0.75 4.62 4.74 1frrA1 PHE 72 HB2 0.03 -0.01 -0.04 -0.04 3.15 3.09 1frrA1 PHE 72 HB3 0.05 -0.10 0.02 -0.04 3.06 2.98 1frrA1 PHE 72 HD2 0.02 0.09 0.04 -0.04 7.28 7.39 1frrA1 PHE 72 HE2 0.00 0.00 -0.07 -0.04 7.38 7.28 1frrA1 PHE 72 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1frrA1 VAL 73 H 0.19 0.56 0.30 -0.55 8.24 8.75 1frrA1 VAL 73 HA 0.09 0.10 0.51 -0.75 4.13 4.08 1frrA1 VAL 73 HB 0.04 0.21 -0.18 -0.04 2.12 2.15 1frrA1 VAL 73 HG13 0.04 0.01 -0.32 -0.04 0.97 0.65 1frrA1 VAL 73 HG23 0.03 -0.03 -0.32 -0.04 0.95 0.58 1frrA1 LEU 74 H 0.06 0.23 0.00 -0.55 8.37 8.12 1frrA1 LEU 74 HA 0.05 0.12 0.56 -0.75 4.35 4.32 1frrA1 LEU 74 HB2 0.05 0.04 0.17 -0.04 1.64 1.86 1frrA1 LEU 74 HB3 0.03 -0.15 0.06 -0.04 1.64 1.54 1frrA1 LEU 74 HG 0.11 0.05 -0.11 -0.04 1.64 1.65 1frrA1 LEU 74 HD13 0.12 -0.05 0.04 -0.04 0.93 1.00 1frrA1 LEU 74 HD23 0.05 0.02 -0.08 -0.04 0.89 0.85 1frrA1 THR 75 H 0.03 0.62 0.08 -0.55 8.28 8.46 1frrA1 THR 75 HA 0.02 0.08 0.54 -0.75 4.39 4.27 1frrA1 THR 75 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1frrA1 THR 75 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1frrA1 CYS 76 H 0.01 0.01 -0.30 -0.55 8.50 7.67 1frrA1 CYS 76 HA -0.04 0.10 0.45 -0.75 4.58 4.34 1frrA1 CYS 76 HB2 -0.04 0.15 0.07 -0.04 2.97 3.11 1frrA1 CYS 76 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 1frrA1 ILE 77 H 0.01 0.15 -0.46 -0.55 8.25 7.40 1frrA1 ILE 77 HA -0.00 0.28 0.82 -0.75 4.18 4.53 1frrA1 ILE 77 HB 0.02 -0.22 -0.16 -0.04 1.89 1.48 1frrA1 ILE 77 HG12 0.02 0.02 -0.25 -0.04 1.49 1.23 1frrA1 ILE 77 HG13 0.01 0.06 0.02 -0.04 1.21 1.26 1frrA1 ILE 77 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 1frrA1 ILE 77 HD13 0.00 0.02 -0.36 -0.04 0.88 0.50 1frrA1 ALA 78 H 0.01 0.11 0.07 -0.55 8.40 8.05 1frrA1 ALA 78 HA 0.01 0.25 0.66 -0.75 4.34 4.50 1frrA1 ALA 78 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.27 1frrA1 ILE 79 H 0.00 0.53 0.35 -0.55 8.25 8.58 1frrA1 ILE 79 HA 0.02 0.29 0.61 -0.75 4.18 4.34 1frrA1 ILE 79 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1frrA1 ILE 79 HG12 0.02 -0.01 -0.64 -0.04 1.49 0.82 1frrA1 ILE 79 HG13 0.01 -0.04 -0.60 -0.04 1.21 0.54 1frrA1 ILE 79 HG23 0.04 0.10 -0.06 -0.04 0.93 0.98 1frrA1 ILE 79 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1frrA1 PRO 80 HA -0.11 0.08 0.69 -0.51 4.44 4.59 1frrA1 PRO 80 HB2 -0.30 0.11 -0.03 -0.04 2.28 2.02 1frrA1 PRO 80 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1frrA1 PRO 80 HG2 0.24 0.01 -0.03 -0.04 2.03 2.20 1frrA1 PRO 80 HG3 0.11 0.08 -0.00 -0.04 2.03 2.18 1frrA1 PRO 80 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 1frrA1 PRO 80 HD3 0.03 0.16 0.16 -0.04 3.65 3.96 1frrA1 GLU 81 H -0.25 0.58 0.40 -0.55 8.60 8.79 1frrA1 GLU 81 HA -0.24 0.15 0.80 -0.75 4.29 4.25 1frrA1 GLU 81 HB2 -0.13 0.01 -0.15 -0.04 2.09 1.78 1frrA1 GLU 81 HB3 -0.10 -0.01 0.05 -0.04 1.99 1.88 1frrA1 GLU 81 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.15 1frrA1 GLU 81 HG3 -0.07 -0.04 -0.32 -0.04 2.34 1.86 1frrA1 SER 82 H -0.51 0.21 0.21 -0.55 8.46 7.82 1frrA1 SER 82 HA -0.40 0.11 0.53 -0.75 4.49 3.97 1frrA1 SER 82 HB2 -0.06 -0.06 0.20 -0.04 3.95 3.99 1frrA1 SER 82 HB3 -0.13 0.06 -0.18 -0.04 3.93 3.64 1frrA1 ASP 83 H 0.03 0.08 0.19 -0.55 8.40 8.16 1frrA1 ASP 83 HA 0.11 0.18 0.33 -0.75 4.63 4.50 1frrA1 ASP 83 HB2 0.04 -0.08 0.13 -0.04 2.71 2.76 1frrA1 ASP 83 HB3 0.04 0.11 0.09 -0.04 2.70 2.89 1frrA1 LEU 84 H 0.03 0.59 0.43 -0.55 8.37 8.88 1frrA1 LEU 84 HA -0.02 0.32 0.96 -0.75 4.35 4.85 1frrA1 LEU 84 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 1frrA1 LEU 84 HB3 -0.01 -0.04 -0.19 -0.04 1.64 1.36 1frrA1 LEU 84 HG -0.07 0.23 -0.24 -0.04 1.64 1.52 1frrA1 LEU 84 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.73 1frrA1 LEU 84 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 1frrA1 VAL 85 H -0.02 0.51 0.30 -0.55 8.24 8.49 1frrA1 VAL 85 HA -0.00 0.17 0.84 -0.75 4.13 4.38 1frrA1 VAL 85 HB -0.02 -0.07 0.17 -0.04 2.12 2.17 1frrA1 VAL 85 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1frrA1 VAL 85 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 1frrA1 ILE 86 H 0.00 0.74 0.34 -0.55 8.25 8.79 1frrA1 ILE 86 HA -0.01 0.28 1.25 -0.75 4.18 4.94 1frrA1 ILE 86 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 1frrA1 ILE 86 HG12 0.00 -0.11 -0.45 -0.04 1.49 0.89 1frrA1 ILE 86 HG13 0.01 -0.00 -0.19 -0.04 1.21 0.98 1frrA1 ILE 86 HG23 0.02 -0.01 -0.36 -0.04 0.93 0.55 1frrA1 ILE 86 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 1frrA1 GLU 87 H -0.00 0.78 0.38 -0.55 8.60 9.21 1frrA1 GLU 87 HA 0.03 0.22 0.76 -0.75 4.29 4.54 1frrA1 GLU 87 HB2 0.00 -0.03 0.22 -0.04 2.09 2.24 1frrA1 GLU 87 HB3 0.04 0.11 0.04 -0.04 1.99 2.14 1frrA1 GLU 87 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1frrA1 GLU 87 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 1frrA1 THR 88 H 0.09 0.52 0.29 -0.55 8.28 8.64 1frrA1 THR 88 HA 0.09 0.08 0.87 -0.75 4.39 4.68 1frrA1 THR 88 HB 0.12 -0.07 0.13 -0.04 4.32 4.46 1frrA1 THR 88 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 1frrA1 HIS 89 H 0.01 0.16 0.21 -0.55 8.41 8.24 1frrA1 HIS 89 HA 0.04 -0.02 0.41 -0.75 4.63 4.31 1frrA1 HIS 89 HB2 0.04 0.25 -0.12 -0.04 3.26 3.39 1frrA1 HIS 89 HB3 0.04 -0.03 0.23 -0.04 3.20 3.39 1frrA1 HIS 89 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 1frrA1 HIS 89 HE1 0.03 0.12 0.10 -0.04 7.75 7.95 1frrA1 LYS 90 H 0.10 0.46 -0.09 -0.55 8.42 8.33 1frrA1 LYS 90 HA 0.12 0.21 0.42 -0.75 4.32 4.32 1frrA1 LYS 90 HB2 0.17 -0.00 -0.52 -0.04 1.87 1.47 1frrA1 LYS 90 HB3 0.25 0.02 -0.23 -0.04 1.79 1.79 1frrA1 LYS 90 HG2 0.13 0.10 -0.34 -0.04 1.46 1.30 1frrA1 LYS 90 HG3 0.15 -0.08 -0.32 -0.04 1.46 1.17 1frrA1 LYS 90 HD2 0.36 -0.01 -0.16 -0.04 1.69 1.83 1frrA1 LYS 90 HD3 0.26 0.07 -0.03 -0.04 1.68 1.93 1frrA1 LYS 90 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.88 1frrA1 LYS 90 HE3 0.10 -0.00 -0.06 -0.04 2.99 2.98 1frrA1 GLU 91 H 0.05 0.12 -0.17 -0.55 8.60 8.05 1frrA1 GLU 91 HA 0.01 0.08 0.26 -0.75 4.29 3.89 1frrA1 GLU 91 HB2 0.00 0.15 0.11 -0.04 2.09 2.31 1frrA1 GLU 91 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1frrA1 GLU 91 HG2 0.07 -0.04 -0.08 -0.04 2.34 2.25 1frrA1 GLU 91 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 1frrA1 GLU 92 H 0.07 0.17 -0.42 -0.55 8.60 7.87 1frrA1 GLU 92 HA 0.07 -0.00 0.31 -0.75 4.29 3.91 1frrA1 GLU 92 HB2 0.09 0.31 0.04 -0.04 2.09 2.49 1frrA1 GLU 92 HB3 0.07 0.01 0.18 -0.04 1.99 2.20 1frrA1 GLU 92 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 1frrA1 GLU 92 HG3 0.08 -0.10 0.02 -0.04 2.34 2.30 1frrA1 GLU 93 H 0.05 0.23 -1.77 -0.55 8.60 6.57 1frrA1 GLU 93 HA 0.04 -0.01 0.39 -0.75 4.29 3.95 1frrA1 GLU 93 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 1frrA1 GLU 93 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 1frrA1 GLU 93 HG2 0.05 0.11 -0.13 -0.04 2.34 2.33 1frrA1 GLU 93 HG3 0.07 -0.26 -1.10 -0.04 2.34 1.01 1frrA1 LEU 94 H -0.05 0.08 0.09 -0.55 8.37 7.94 1frrA1 LEU 94 HA -0.32 0.01 0.26 -0.75 4.35 3.55 1frrA1 LEU 94 HB2 -0.16 -0.07 0.08 -0.04 1.64 1.45 1frrA1 LEU 94 HB3 -0.06 0.65 -0.11 -0.04 1.64 2.08 1frrA1 LEU 94 HG -0.21 -0.17 -0.09 -0.04 1.64 1.12 1frrA1 LEU 94 HD13 -0.41 -0.03 0.07 -0.04 0.93 0.52 1frrA1 LEU 94 HD23 -0.19 0.12 0.02 -0.04 0.89 0.80 1frrA1 PHE 95 H 0.05 0.10 0.04 -0.55 8.34 7.98 1frrA1 PHE 95 HA -0.01 0.12 0.17 -0.75 4.62 4.14 1frrA1 PHE 95 HB2 -0.00 -0.03 0.05 -0.04 3.15 3.12 1frrA1 PHE 95 HB3 -0.00 0.04 0.06 -0.04 3.06 3.11 1frrA1 PHE 95 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.24 1frrA1 PHE 95 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1frrA1 PHE 95 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26