============================================================================= 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. PHE 4 1.000 -3.204 40.498 -69.035 -99.200 -91.000 TYR 10 0.840 -6.759 29.230 -63.288 -99.200 -91.000 TYR 21 0.840 -5.845 44.073 -54.387 -99.200 -91.000 PHE 22 1.000 -11.605 40.106 -60.337 -99.200 -91.000 TYR 23 0.840 -10.052 46.700 -65.622 -99.200 -91.000 PHE 33 1.000 -8.134 36.212 -58.193 -99.200 -91.000 TYR 35 0.840 -2.956 32.177 -57.383 -99.200 -91.000 PHE 45 1.000 -2.611 42.732 -62.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r9pF1 ARG 1 HA -0.12 -0.03 0.19 -0.75 4.34 3.62 2r9pF1 ARG 1 HB2 -0.09 -0.03 0.01 -0.04 1.90 1.74 2r9pF1 ARG 1 HB3 -0.07 -0.12 0.03 -0.04 1.80 1.59 2r9pF1 ARG 1 HG2 -0.06 -0.13 0.03 -0.04 1.67 1.47 2r9pF1 ARG 1 HG3 -0.11 0.52 0.22 -0.04 1.67 2.27 2r9pF1 ARG 1 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.10 2r9pF1 ARG 1 HD3 -0.05 -0.12 0.01 -0.04 3.22 3.02 2r9pF1 PRO 2 HA -0.15 0.01 0.65 -0.51 4.44 4.44 2r9pF1 PRO 2 HB2 -1.29 -0.16 0.01 -0.04 2.28 0.80 2r9pF1 PRO 2 HB3 -0.26 -0.04 0.14 -0.04 2.02 1.82 2r9pF1 PRO 2 HG2 -0.34 0.05 0.08 -0.04 2.03 1.79 2r9pF1 PRO 2 HG3 -0.12 -0.01 0.12 -0.04 2.03 1.97 2r9pF1 PRO 2 HD2 -0.28 0.27 0.27 -0.04 3.68 3.90 2r9pF1 PRO 2 HD3 -0.15 0.12 0.18 -0.04 3.65 3.75 2r9pF1 ASP 3 H -0.08 0.13 0.19 -0.55 8.40 8.09 2r9pF1 ASP 3 HA -0.06 0.23 0.31 -0.75 4.63 4.35 2r9pF1 ASP 3 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 2r9pF1 ASP 3 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2r9pF1 PHE 4 H -0.14 0.07 -0.33 -0.55 8.34 7.39 2r9pF1 PHE 4 HA 0.02 0.13 0.62 -0.75 4.62 4.63 2r9pF1 PHE 4 HB2 0.01 -0.07 0.11 -0.04 3.15 3.16 2r9pF1 PHE 4 HB3 0.00 -0.00 0.07 -0.04 3.06 3.10 2r9pF1 PHE 4 HD2 0.05 -0.02 -0.34 -0.04 7.28 6.94 2r9pF1 PHE 4 HE2 0.15 0.03 -0.16 -0.04 7.38 7.35 2r9pF1 PHE 4 HZ 0.14 0.05 -0.09 -0.04 7.32 7.38 2r9pF1 CYS 5 H -0.36 0.48 -0.34 -0.55 8.50 7.73 2r9pF1 CYS 5 HA 0.24 0.02 0.44 -0.75 4.58 4.54 2r9pF1 CYS 5 HB2 -0.14 0.21 -0.01 -0.04 2.97 3.00 2r9pF1 CYS 5 HB3 0.05 -0.08 0.04 -0.04 2.97 2.94 2r9pF1 LEU 6 H 0.05 0.20 -0.49 -0.55 8.37 7.59 2r9pF1 LEU 6 HA 0.11 0.05 0.64 -0.75 4.35 4.40 2r9pF1 LEU 6 HB2 0.04 0.05 0.01 -0.04 1.64 1.70 2r9pF1 LEU 6 HB3 0.05 -0.07 0.10 -0.04 1.64 1.67 2r9pF1 LEU 6 HG 0.00 0.03 0.03 -0.04 1.64 1.67 2r9pF1 LEU 6 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2r9pF1 LEU 6 HD23 0.04 -0.00 -0.21 -0.04 0.89 0.68 2r9pF1 GLU 7 H 0.13 0.16 -0.42 -0.55 8.60 7.92 2r9pF1 GLU 7 HA 0.05 0.06 0.51 -0.75 4.29 4.16 2r9pF1 GLU 7 HB2 0.11 0.07 0.20 -0.04 2.09 2.42 2r9pF1 GLU 7 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 2r9pF1 GLU 7 HG2 0.05 0.00 -0.01 -0.04 2.34 2.34 2r9pF1 GLU 7 HG3 0.04 -0.08 0.05 -0.04 2.34 2.31 2r9pF1 PRO 8 HA -0.02 0.06 0.31 -0.51 4.44 4.29 2r9pF1 PRO 8 HB2 -0.07 0.10 -0.04 -0.04 2.28 2.23 2r9pF1 PRO 8 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 2r9pF1 PRO 8 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.06 2r9pF1 PRO 8 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 2r9pF1 PRO 8 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 2r9pF1 PRO 8 HD3 0.02 0.14 0.27 -0.04 3.65 4.05 2r9pF1 PRO 9 HA -0.68 0.15 0.44 -0.51 4.44 3.84 2r9pF1 PRO 9 HB2 -1.25 -0.02 -0.13 -0.04 2.28 0.84 2r9pF1 PRO 9 HB3 -2.13 0.04 -0.03 -0.04 2.02 -0.14 2r9pF1 PRO 9 HG2 -0.68 -0.00 0.04 -0.04 2.03 1.35 2r9pF1 PRO 9 HG3 -2.43 0.03 -0.01 -0.04 2.03 -0.42 2r9pF1 PRO 9 HD2 -0.32 0.05 0.18 -0.04 3.68 3.56 2r9pF1 PRO 9 HD3 -0.44 0.13 0.15 -0.04 3.65 3.45 2r9pF1 TYR 10 H -0.27 0.20 0.07 -0.55 8.29 7.74 2r9pF1 TYR 10 HA -0.06 0.12 0.80 -0.75 4.56 4.67 2r9pF1 TYR 10 HB2 -0.05 0.10 0.00 -0.04 3.06 3.07 2r9pF1 TYR 10 HB3 0.00 -0.11 0.17 -0.04 2.98 3.00 2r9pF1 TYR 10 HD2 0.06 -0.02 -0.06 -0.04 7.15 7.08 2r9pF1 TYR 10 HE2 0.05 0.07 -0.01 -0.04 6.85 6.91 2r9pF1 THR 11 H -0.12 0.18 0.13 -0.55 8.28 7.92 2r9pF1 THR 11 HA 0.27 0.09 0.67 -0.75 4.39 4.66 2r9pF1 THR 11 HB -0.10 -0.04 0.19 -0.04 4.32 4.33 2r9pF1 THR 11 HG23 -0.08 0.03 -0.06 -0.04 1.22 1.07 2r9pF1 GLY 12 H -0.80 -0.01 -0.03 -0.55 8.43 7.04 2r9pF1 GLY 12 HA2 -0.85 0.02 0.29 -0.51 4.01 2.96 2r9pF1 GLY 12 HA3 -0.31 0.26 0.75 -0.51 4.01 4.20 2r9pF1 PRO 13 HA -0.07 0.13 0.46 -0.51 4.44 4.45 2r9pF1 PRO 13 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 2r9pF1 PRO 13 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2r9pF1 PRO 13 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 2r9pF1 PRO 13 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 2r9pF1 PRO 13 HD2 -0.03 0.11 0.13 -0.04 3.68 3.85 2r9pF1 PRO 13 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 2r9pF1 CYS 14 H -0.12 0.03 -0.15 -0.55 8.50 7.71 2r9pF1 CYS 14 HA -0.07 0.08 0.45 -0.75 4.58 4.28 2r9pF1 CYS 14 HB2 -0.18 -0.13 -0.31 -0.04 2.97 2.30 2r9pF1 CYS 14 HB3 -0.11 0.02 0.01 -0.04 2.97 2.85 2r9pF1 LYS 15 H -0.08 0.03 0.07 -0.55 8.42 7.89 2r9pF1 LYS 15 HA -0.08 0.20 0.72 -0.75 4.32 4.40 2r9pF1 LYS 15 HB2 -0.05 -0.07 0.09 -0.04 1.87 1.80 2r9pF1 LYS 15 HB3 -0.05 -0.03 0.12 -0.04 1.79 1.79 2r9pF1 LYS 15 HG2 -0.05 0.04 -0.11 -0.04 1.46 1.30 2r9pF1 LYS 15 HG3 -0.06 0.18 -0.22 -0.04 1.46 1.32 2r9pF1 LYS 15 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2r9pF1 LYS 15 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 2r9pF1 LYS 15 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2r9pF1 LYS 15 HE3 -0.03 0.10 0.00 -0.04 2.99 3.02 2r9pF1 ALA 16 H -0.12 0.33 0.01 -0.55 8.40 8.08 2r9pF1 ALA 16 HA -0.06 0.12 0.69 -0.75 4.34 4.34 2r9pF1 ALA 16 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.26 2r9pF1 ARG 17 H -0.06 0.15 -0.02 -0.55 8.46 7.98 2r9pF1 ARG 17 HA -0.08 0.19 0.68 -0.75 4.34 4.38 2r9pF1 ARG 17 HB2 -0.04 0.05 -0.08 -0.04 1.90 1.79 2r9pF1 ARG 17 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.83 2r9pF1 ARG 17 HG2 -0.05 -0.01 -0.18 -0.04 1.67 1.39 2r9pF1 ARG 17 HG3 -0.04 0.02 -0.04 -0.04 1.67 1.57 2r9pF1 ARG 17 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 2r9pF1 ARG 17 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.09 2r9pF1 ILE 18 H -0.09 0.52 0.04 -0.55 8.25 8.17 2r9pF1 ILE 18 HA -0.04 0.13 0.95 -0.75 4.18 4.46 2r9pF1 ILE 18 HB 0.01 0.10 0.03 -0.04 1.89 1.98 2r9pF1 ILE 18 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.35 2r9pF1 ILE 18 HG13 -0.06 -0.11 -0.55 -0.04 1.21 0.45 2r9pF1 ILE 18 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 2r9pF1 ILE 18 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.58 2r9pF1 ILE 19 H -0.05 0.14 0.15 -0.55 8.25 7.94 2r9pF1 ILE 19 HA -0.18 0.26 0.68 -0.75 4.18 4.19 2r9pF1 ILE 19 HB -0.07 -0.02 0.15 -0.04 1.89 1.90 2r9pF1 ILE 19 HG12 -0.05 -0.01 -0.00 -0.04 1.49 1.38 2r9pF1 ILE 19 HG13 -0.05 0.00 -0.02 -0.04 1.21 1.10 2r9pF1 ILE 19 HG23 -0.18 0.01 -0.03 -0.04 0.93 0.68 2r9pF1 ILE 19 HD13 -0.07 0.00 -0.26 -0.04 0.88 0.51 2r9pF1 ARG 20 H -0.35 0.52 0.45 -0.55 8.46 8.52 2r9pF1 ARG 20 HA 0.02 0.19 0.77 -0.75 4.34 4.57 2r9pF1 ARG 20 HB2 -0.82 -0.01 -0.03 -0.04 1.90 1.00 2r9pF1 ARG 20 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.80 2r9pF1 ARG 20 HG2 -0.10 0.02 -0.55 -0.04 1.67 1.00 2r9pF1 ARG 20 HG3 -0.24 -0.04 -0.15 -0.04 1.67 1.19 2r9pF1 ARG 20 HD2 0.00 -0.06 -0.24 -0.04 3.22 2.87 2r9pF1 ARG 20 HD3 0.04 0.19 0.13 -0.04 3.22 3.54 2r9pF1 TYR 21 H 0.46 0.53 0.28 -0.55 8.29 9.01 2r9pF1 TYR 21 HA 0.35 0.30 1.02 -0.75 4.56 5.48 2r9pF1 TYR 21 HB2 0.24 -0.06 -0.15 -0.04 3.06 3.05 2r9pF1 TYR 21 HB3 0.15 0.02 -0.13 -0.04 2.98 2.98 2r9pF1 TYR 21 HD2 0.08 0.11 -0.32 -0.04 7.15 6.98 2r9pF1 TYR 21 HE2 0.04 0.10 -0.14 -0.04 6.85 6.81 2r9pF1 PHE 22 H 0.37 0.72 0.34 -0.55 8.34 9.21 2r9pF1 PHE 22 HA 0.46 0.09 0.55 -0.75 4.62 4.97 2r9pF1 PHE 22 HB2 0.06 0.15 0.01 -0.04 3.15 3.34 2r9pF1 PHE 22 HB3 0.04 0.00 -0.20 -0.04 3.06 2.87 2r9pF1 PHE 22 HD2 0.18 0.13 -0.28 -0.04 7.28 7.27 2r9pF1 PHE 22 HE2 0.04 0.05 -0.24 -0.04 7.38 7.19 2r9pF1 PHE 22 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 2r9pF1 TYR 23 H 0.44 0.21 0.03 -0.55 8.29 8.43 2r9pF1 TYR 23 HA -0.13 0.04 0.63 -0.75 4.56 4.35 2r9pF1 TYR 23 HB2 -0.00 -0.02 -0.07 -0.04 3.06 2.92 2r9pF1 TYR 23 HB3 0.10 0.10 0.10 -0.04 2.98 3.24 2r9pF1 TYR 23 HD2 -0.04 0.05 -0.29 -0.04 7.15 6.82 2r9pF1 TYR 23 HE2 -0.04 -0.01 -0.23 -0.04 6.85 6.52 2r9pF1 ASN 24 H -0.63 0.62 0.27 -0.55 8.53 8.23 2r9pF1 ASN 24 HA -0.10 0.17 0.81 -0.75 4.76 4.89 2r9pF1 ASN 24 HB2 -0.41 0.05 0.06 -0.04 2.88 2.54 2r9pF1 ASN 24 HB3 -0.34 0.08 0.19 -0.04 2.79 2.68 2r9pF1 ASN 24 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2r9pF1 ASN 24 HD22 -0.03 0.06 -0.00 -0.04 7.74 7.72 2r9pF1 ALA 25 H -0.08 0.34 0.08 -0.55 8.40 8.19 2r9pF1 ALA 25 HA -0.24 0.05 0.20 -0.75 4.34 3.60 2r9pF1 ALA 25 HB3 0.14 0.07 0.03 -0.04 1.41 1.61 2r9pF1 LYS 26 H -0.04 0.09 -0.05 -0.55 8.42 7.87 2r9pF1 LYS 26 HA -0.01 0.12 0.43 -0.75 4.32 4.09 2r9pF1 LYS 26 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 2r9pF1 LYS 26 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 2r9pF1 LYS 26 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2r9pF1 LYS 26 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 2r9pF1 LYS 26 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2r9pF1 LYS 26 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2r9pF1 LYS 26 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2r9pF1 LYS 26 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2r9pF1 ALA 27 H -0.12 0.01 -0.43 -0.55 8.40 7.31 2r9pF1 ALA 27 HA -0.06 0.13 0.38 -0.75 4.34 4.04 2r9pF1 ALA 27 HB3 -0.10 0.00 0.04 -0.04 1.41 1.31 2r9pF1 GLY 28 H -0.19 0.21 -0.38 -0.55 8.43 7.52 2r9pF1 GLY 28 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2r9pF1 GLY 28 HA3 -0.03 0.04 0.37 -0.51 4.01 3.89 2r9pF1 LEU 29 H -0.35 0.32 -0.22 -0.55 8.37 7.58 2r9pF1 LEU 29 HA -0.03 0.12 0.86 -0.75 4.35 4.55 2r9pF1 LEU 29 HB2 -0.11 0.03 -0.17 -0.04 1.64 1.35 2r9pF1 LEU 29 HB3 -0.08 0.07 -0.07 -0.04 1.64 1.52 2r9pF1 LEU 29 HG -0.02 -0.06 0.01 -0.04 1.64 1.52 2r9pF1 LEU 29 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2r9pF1 LEU 29 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 2r9pF1 CYS 30 H -0.02 0.12 0.11 -0.55 8.50 8.16 2r9pF1 CYS 30 HA -0.16 0.28 0.87 -0.75 4.58 4.82 2r9pF1 CYS 30 HB2 0.00 -0.03 0.10 -0.04 2.97 3.00 2r9pF1 CYS 30 HB3 0.12 -0.03 -0.17 -0.04 2.97 2.85 2r9pF1 GLN 31 H -0.40 0.64 0.38 -0.55 8.47 8.54 2r9pF1 GLN 31 HA 0.00 0.12 0.81 -0.75 4.36 4.54 2r9pF1 GLN 31 HB2 -0.55 0.01 0.02 -0.04 2.15 1.59 2r9pF1 GLN 31 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 2r9pF1 GLN 31 HG2 -0.07 0.04 -0.12 -0.04 2.40 2.21 2r9pF1 GLN 31 HG3 -0.25 -0.04 -0.45 -0.04 2.39 1.61 2r9pF1 GLN 31 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2r9pF1 GLN 31 HE22 -0.06 0.03 -0.07 -0.04 7.69 7.55 2r9pF1 THR 32 H 0.06 0.12 0.17 -0.55 8.28 8.08 2r9pF1 THR 32 HA 0.07 0.27 1.11 -0.75 4.39 5.09 2r9pF1 THR 32 HB -0.21 0.07 0.12 -0.04 4.32 4.25 2r9pF1 THR 32 HG23 -0.68 -0.02 -0.09 -0.04 1.22 0.38 2r9pF1 PHE 33 H 0.06 0.65 0.37 -0.55 8.34 8.86 2r9pF1 PHE 33 HA 0.03 0.11 0.52 -0.75 4.62 4.52 2r9pF1 PHE 33 HB2 -0.11 -0.02 0.07 -0.04 3.15 3.05 2r9pF1 PHE 33 HB3 -0.12 0.05 -0.23 -0.04 3.06 2.72 2r9pF1 PHE 33 HD2 0.13 0.05 -0.34 -0.04 7.28 7.08 2r9pF1 PHE 33 HE2 0.12 0.13 -0.37 -0.04 7.38 7.22 2r9pF1 PHE 33 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 2r9pF1 VAL 34 H 0.12 0.18 0.09 -0.55 8.24 8.08 2r9pF1 VAL 34 HA -0.16 0.18 0.80 -0.75 4.13 4.19 2r9pF1 VAL 34 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 2r9pF1 VAL 34 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 2r9pF1 VAL 34 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 2r9pF1 TYR 35 H -0.20 0.75 0.26 -0.55 8.29 8.55 2r9pF1 TYR 35 HA -0.05 0.17 0.98 -0.75 4.56 4.91 2r9pF1 TYR 35 HB2 -0.46 0.01 -0.04 -0.04 3.06 2.53 2r9pF1 TYR 35 HB3 -0.27 0.10 0.09 -0.04 2.98 2.87 2r9pF1 TYR 35 HD2 0.02 0.16 0.02 -0.04 7.15 7.31 2r9pF1 TYR 35 HE2 0.05 0.12 -0.27 -0.04 6.85 6.71 2r9pF1 GLY 36 H -0.30 0.64 0.28 -0.55 8.43 8.50 2r9pF1 GLY 36 HA2 -0.21 0.37 0.30 -0.51 4.01 3.95 2r9pF1 GLY 36 HA3 -0.26 0.32 0.25 -0.51 4.01 3.81 2r9pF1 GLY 37 H -1.76 0.12 -0.28 -0.55 8.43 5.97 2r9pF1 GLY 37 HA2 -0.41 0.02 0.15 -0.51 4.01 3.27 2r9pF1 GLY 37 HA3 -0.26 0.15 0.66 -0.51 4.01 4.05 2r9pF1 CYS 38 H -0.42 0.24 -0.03 -0.55 8.50 7.75 2r9pF1 CYS 38 HA 0.11 0.13 0.60 -0.75 4.58 4.67 2r9pF1 CYS 38 HB2 0.03 0.01 0.06 -0.04 2.97 3.03 2r9pF1 CYS 38 HB3 -0.02 0.09 -0.12 -0.04 2.97 2.88 2r9pF1 ARG 39 H 0.15 0.16 0.12 -0.55 8.46 8.34 2r9pF1 ARG 39 HA 0.13 0.06 0.31 -0.75 4.34 4.08 2r9pF1 ARG 39 HB2 0.34 0.16 -0.02 -0.04 1.90 2.33 2r9pF1 ARG 39 HB3 0.24 0.02 0.14 -0.04 1.80 2.16 2r9pF1 ARG 39 HG2 0.09 0.00 -0.02 -0.04 1.67 1.71 2r9pF1 ARG 39 HG3 0.09 -0.05 -0.27 -0.04 1.67 1.40 2r9pF1 ARG 39 HD2 0.13 0.00 -0.02 -0.04 3.22 3.29 2r9pF1 ARG 39 HD3 0.08 0.03 -0.00 -0.04 3.22 3.28 2r9pF1 ALA 40 H 0.29 -0.06 -0.25 -0.55 8.40 7.82 2r9pF1 ALA 40 HA 0.14 0.06 0.31 -0.75 4.34 4.10 2r9pF1 ALA 40 HB3 -0.26 0.02 -0.01 -0.04 1.41 1.11 2r9pF1 LYS 41 H 0.11 0.09 0.14 -0.55 8.42 8.20 2r9pF1 LYS 41 HA -0.15 0.14 0.68 -0.75 4.32 4.24 2r9pF1 LYS 41 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 2r9pF1 LYS 41 HB3 -0.14 -0.09 0.16 -0.04 1.79 1.68 2r9pF1 LYS 41 HG2 -0.34 0.04 0.03 -0.04 1.46 1.15 2r9pF1 LYS 41 HG3 -0.68 0.07 0.02 -0.04 1.46 0.82 2r9pF1 LYS 41 HD2 -0.42 0.03 0.01 -0.04 1.69 1.27 2r9pF1 LYS 41 HD3 -0.25 -0.02 0.04 -0.04 1.68 1.41 2r9pF1 LYS 41 HE2 -1.15 -0.02 0.00 -0.04 2.99 1.78 2r9pF1 LYS 41 HE3 -0.33 -0.02 0.01 -0.04 2.99 2.61 2r9pF1 ARG 42 H -0.27 0.11 0.08 -0.55 8.46 7.83 2r9pF1 ARG 42 HA -0.43 0.14 0.46 -0.75 4.34 3.76 2r9pF1 ARG 42 HB2 -1.06 -0.03 0.10 -0.04 1.90 0.86 2r9pF1 ARG 42 HB3 -1.54 0.03 0.03 -0.04 1.80 0.28 2r9pF1 ARG 42 HG2 -0.36 0.04 -0.00 -0.04 1.67 1.30 2r9pF1 ARG 42 HG3 -0.31 -0.02 0.03 -0.04 1.67 1.32 2r9pF1 ARG 42 HD2 -0.48 0.01 0.01 -0.04 3.22 2.72 2r9pF1 ARG 42 HD3 -0.18 0.01 0.01 -0.04 3.22 3.02 2r9pF1 ASN 43 H -0.08 0.09 -0.16 -0.55 8.53 7.83 2r9pF1 ASN 43 HA 0.27 0.07 0.56 -0.75 4.76 4.90 2r9pF1 ASN 43 HB2 0.40 0.16 0.05 -0.04 2.88 3.45 2r9pF1 ASN 43 HB3 0.16 0.05 0.14 -0.04 2.79 3.09 2r9pF1 ASN 43 HD21 0.42 0.26 0.10 -0.04 7.03 7.77 2r9pF1 ASN 43 HD22 0.28 0.46 0.04 -0.04 7.74 8.47 2r9pF1 ASN 44 H -0.67 0.60 -0.14 -0.55 8.53 7.78 2r9pF1 ASN 44 HA 0.31 0.13 0.65 -0.75 4.76 5.11 2r9pF1 ASN 44 HB2 0.09 0.00 -0.34 -0.04 2.88 2.59 2r9pF1 ASN 44 HB3 -0.18 0.25 -0.13 -0.04 2.79 2.69 2r9pF1 ASN 44 HD21 -1.36 -0.06 -0.08 -0.04 7.03 5.49 2r9pF1 ASN 44 HD22 -0.27 0.01 -0.02 -0.04 7.74 7.41 2r9pF1 PHE 45 H 0.41 0.54 0.29 -0.55 8.34 9.03 2r9pF1 PHE 45 HA 0.07 0.20 0.93 -0.75 4.62 5.07 2r9pF1 PHE 45 HB2 0.16 -0.02 0.00 -0.04 3.15 3.25 2r9pF1 PHE 45 HB3 0.06 -0.13 0.07 -0.04 3.06 3.02 2r9pF1 PHE 45 HD2 0.14 0.03 -0.18 -0.04 7.28 7.23 2r9pF1 PHE 45 HE2 0.18 -0.02 -0.07 -0.04 7.38 7.42 2r9pF1 PHE 45 HZ 0.31 0.03 -0.09 -0.04 7.32 7.52 2r9pF1 LYS 46 H 0.17 0.17 0.15 -0.55 8.42 8.36 2r9pF1 LYS 46 HA 0.18 0.23 0.79 -0.75 4.32 4.77 2r9pF1 LYS 46 HB2 0.08 -0.03 0.11 -0.04 1.87 1.99 2r9pF1 LYS 46 HB3 0.09 0.02 0.12 -0.04 1.79 1.97 2r9pF1 LYS 46 HG2 0.06 0.06 0.04 -0.04 1.46 1.58 2r9pF1 LYS 46 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.39 2r9pF1 LYS 46 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 2r9pF1 LYS 46 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2r9pF1 LYS 46 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2r9pF1 LYS 46 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2r9pF1 SER 47 H 0.13 0.11 -0.11 -0.55 8.46 8.04 2r9pF1 SER 47 HA -0.26 0.24 0.55 -0.75 4.49 4.27 2r9pF1 SER 47 HB2 -0.12 -0.06 0.09 -0.04 3.95 3.82 2r9pF1 SER 47 HB3 -0.02 0.19 -0.07 -0.04 3.93 3.99 2r9pF1 ALA 48 H -0.69 0.24 0.07 -0.55 8.40 7.47 2r9pF1 ALA 48 HA -0.38 0.10 0.38 -0.75 4.34 3.68 2r9pF1 ALA 48 HB3 -0.33 0.05 0.05 -0.04 1.41 1.13 2r9pF1 GLU 49 H -0.17 0.09 -0.10 -0.55 8.60 7.88 2r9pF1 GLU 49 HA -0.10 0.13 0.35 -0.75 4.29 3.92 2r9pF1 GLU 49 HB2 -0.07 -0.09 0.07 -0.04 2.09 1.96 2r9pF1 GLU 49 HB3 -0.06 0.10 0.01 -0.04 1.99 2.00 2r9pF1 GLU 49 HG2 -0.05 0.08 0.03 -0.04 2.34 2.36 2r9pF1 GLU 49 HG3 -0.06 0.06 0.04 -0.04 2.34 2.33 2r9pF1 ASP 50 H -0.08 0.04 -0.19 -0.55 8.40 7.62 2r9pF1 ASP 50 HA -0.06 0.08 0.35 -0.75 4.63 4.26 2r9pF1 ASP 50 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 2r9pF1 ASP 50 HB3 0.20 0.08 -0.16 -0.04 2.70 2.78 2r9pF1 CYS 51 H -0.31 0.42 -0.18 -0.55 8.50 7.88 2r9pF1 CYS 51 HA -2.28 0.06 0.40 -0.75 4.58 2.01 2r9pF1 CYS 51 HB2 -0.20 0.00 -0.05 -0.04 2.97 2.67 2r9pF1 CYS 51 HB3 -0.22 0.08 0.05 -0.04 2.97 2.84 2r9pF1 MET 52 H -0.22 0.58 -0.20 -0.55 8.47 8.08 2r9pF1 MET 52 HA -0.15 -0.03 0.56 -0.75 4.52 4.15 2r9pF1 MET 52 HB2 -0.10 0.09 0.15 -0.04 2.15 2.26 2r9pF1 MET 52 HB3 -0.07 0.01 0.03 -0.04 2.03 1.96 2r9pF1 MET 52 HG2 -0.06 0.05 0.01 -0.04 2.63 2.59 2r9pF1 MET 52 HG3 -0.03 0.00 0.02 -0.04 2.56 2.51 2r9pF1 MET 52 HE3 0.12 0.04 0.04 -0.04 2.10 2.26 2r9pF1 ARG 53 H -0.13 0.57 0.10 -0.55 8.46 8.45 2r9pF1 ARG 53 HA -0.08 0.06 0.50 -0.75 4.34 4.07 2r9pF1 ARG 53 HB2 -0.06 -0.05 0.08 -0.04 1.90 1.82 2r9pF1 ARG 53 HB3 -0.06 -0.00 0.09 -0.04 1.80 1.79 2r9pF1 ARG 53 HG2 -0.02 0.02 -0.13 -0.04 1.67 1.50 2r9pF1 ARG 53 HG3 -0.03 0.04 0.06 -0.04 1.67 1.69 2r9pF1 ARG 53 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2r9pF1 ARG 53 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 2r9pF1 THR 54 H -0.19 0.31 -0.37 -0.55 8.28 7.48 2r9pF1 THR 54 HA -0.00 0.09 0.57 -0.75 4.39 4.29 2r9pF1 THR 54 HB -0.07 0.05 0.07 -0.04 4.32 4.33 2r9pF1 THR 54 HG23 0.42 -0.02 -0.08 -0.04 1.22 1.51 2r9pF1 CYS 55 H -0.26 0.16 -0.04 -0.55 8.50 7.82 2r9pF1 CYS 55 HA -0.33 0.34 0.84 -0.75 4.58 4.67 2r9pF1 CYS 55 HB2 -0.26 0.17 0.05 -0.04 2.97 2.88 2r9pF1 CYS 55 HB3 -0.73 -0.08 -0.10 -0.04 2.97 2.02 2r9pF1 GLY 56 H -0.30 0.18 0.13 -0.55 8.43 7.89 2r9pF1 GLY 56 HA2 -0.21 -0.17 0.34 -0.51 4.01 3.46 2r9pF1 GLY 56 HA3 -0.15 0.11 0.31 -0.51 4.01 3.77 2r9pF1 GLY 57 H 0.00 0.04 0.11 -0.55 8.43 8.03 2r9pF1 GLY 57 HA2 0.04 -0.08 0.37 -0.51 4.01 3.83 2r9pF1 GLY 57 HA3 -0.04 0.03 0.62 -0.51 4.01 4.11 2r9pF1 ALA 58 H -0.12 -0.04 -0.03 -0.55 8.40 7.66 2r9pF1 ALA 58 HA -0.16 0.43 0.56 -0.75 4.34 4.42 2r9pF1 ALA 58 HB3 -0.18 0.03 0.00 -0.04 1.41 1.22