============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 16 0.900 -7.637 3.670 -3.864 -99.200 -91.000 PHE 17 1.000 -1.095 3.517 -5.117 -99.200 -91.000 PHE 19 1.000 -0.837 3.903 0.017 -99.200 -91.000 TYR 21 0.840 2.607 4.215 5.000 -99.200 -91.000 HIS 24 0.900 3.602 12.175 4.358 -99.200 -91.000 TYR 26 0.840 3.477 8.369 0.396 -99.200 -91.000 TRP 40 1.040 4.560 -0.655 1.996 -99.200 -91.000 TRP6 40 1.020 2.533 0.379 2.743 -99.200 -91.000 TYR 47 0.840 -1.437 1.618 6.362 -99.200 -91.000 PHE 53 1.000 0.824 -4.953 5.172 -99.200 -91.000 PHE 55 1.000 3.944 -8.550 0.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A17 VAL 1 HA 0.02 -0.06 0.16 -0.75 4.13 3.49 2fn2A17 VAL 1 HB 0.03 0.00 0.11 -0.04 2.12 2.22 2fn2A17 VAL 1 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 2fn2A17 VAL 1 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 2fn2A17 LEU 2 H 0.02 0.13 -0.04 -0.55 8.37 7.94 2fn2A17 LEU 2 HA 0.03 0.23 0.83 -0.75 4.35 4.68 2fn2A17 LEU 2 HB2 0.02 0.02 -0.06 -0.04 1.64 1.57 2fn2A17 LEU 2 HB3 0.02 -0.04 0.23 -0.04 1.64 1.81 2fn2A17 LEU 2 HG 0.02 0.01 0.01 -0.04 1.64 1.65 2fn2A17 LEU 2 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2fn2A17 LEU 2 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2fn2A17 VAL 3 H 0.04 0.23 -0.20 -0.55 8.24 7.75 2fn2A17 VAL 3 HA 0.03 0.21 0.65 -0.75 4.13 4.26 2fn2A17 VAL 3 HB 0.04 0.02 -0.12 -0.04 2.12 2.02 2fn2A17 VAL 3 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 2fn2A17 VAL 3 HG23 0.05 0.02 -0.27 -0.04 0.95 0.71 2fn2A17 GLN 4 H 0.02 0.27 0.14 -0.55 8.47 8.35 2fn2A17 GLN 4 HA 0.01 -0.03 0.86 -0.75 4.36 4.45 2fn2A17 GLN 4 HB2 0.01 0.02 0.10 -0.04 2.15 2.25 2fn2A17 GLN 4 HB3 0.01 0.02 -0.04 -0.04 2.02 1.96 2fn2A17 GLN 4 HG2 0.00 0.17 -0.04 -0.04 2.40 2.50 2fn2A17 GLN 4 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.21 2fn2A17 GLN 4 HE21 -0.00 0.05 -0.10 -0.04 6.97 6.88 2fn2A17 GLN 4 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.54 2fn2A17 THR 5 H 0.01 0.44 0.30 -0.55 8.28 8.48 2fn2A17 THR 5 HA 0.10 0.19 0.91 -0.75 4.39 4.84 2fn2A17 THR 5 HB 0.14 0.13 0.16 -0.04 4.32 4.70 2fn2A17 THR 5 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 2fn2A17 ARG 6 H 0.11 0.04 0.12 -0.55 8.46 8.18 2fn2A17 ARG 6 HA -0.01 -0.04 0.49 -0.75 4.34 4.03 2fn2A17 ARG 6 HB2 -0.01 0.12 -0.52 -0.04 1.90 1.45 2fn2A17 ARG 6 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 2fn2A17 ARG 6 HG2 -0.03 0.01 0.02 -0.04 1.67 1.64 2fn2A17 ARG 6 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 2fn2A17 ARG 6 HD2 -0.01 0.02 0.07 -0.04 3.22 3.25 2fn2A17 ARG 6 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 2fn2A17 GLY 7 H 0.07 -0.16 0.13 -0.55 8.43 7.92 2fn2A17 GLY 7 HA2 0.03 0.25 0.65 -0.51 4.01 4.43 2fn2A17 GLY 7 HA3 0.16 0.02 0.31 -0.51 4.01 3.98 2fn2A17 GLY 8 H 0.01 -0.19 0.17 -0.55 8.43 7.88 2fn2A17 GLY 8 HA2 -0.44 0.16 0.35 -0.51 4.01 3.56 2fn2A17 GLY 8 HA3 -1.45 0.04 0.35 -0.51 4.01 2.43 2fn2A17 ASN 9 H -0.60 0.22 0.19 -0.55 8.53 7.79 2fn2A17 ASN 9 HA -0.10 0.30 0.87 -0.75 4.76 5.08 2fn2A17 ASN 9 HB2 -0.06 0.07 0.20 -0.04 2.88 3.05 2fn2A17 ASN 9 HB3 -0.03 0.09 0.04 -0.04 2.79 2.84 2fn2A17 ASN 9 HD21 0.14 0.10 0.04 -0.04 7.03 7.28 2fn2A17 ASN 9 HD22 0.25 -0.15 0.09 -0.04 7.74 7.89 2fn2A17 SER 10 H -0.19 0.00 -0.09 -0.55 8.46 7.64 2fn2A17 SER 10 HA -0.07 0.25 0.53 -0.75 4.49 4.44 2fn2A17 SER 10 HB2 -0.07 -0.19 -0.07 -0.04 3.95 3.58 2fn2A17 SER 10 HB3 -0.07 0.11 0.00 -0.04 3.93 3.94 2fn2A17 ASN 11 H -0.07 0.05 -0.57 -0.55 8.53 7.39 2fn2A17 ASN 11 HA -0.03 0.03 0.15 -0.75 4.76 4.15 2fn2A17 ASN 11 HB2 -0.03 -0.02 -0.55 -0.04 2.88 2.24 2fn2A17 ASN 11 HB3 -0.03 0.11 0.03 -0.04 2.79 2.86 2fn2A17 ASN 11 HD21 -0.02 0.03 0.08 -0.04 7.03 7.09 2fn2A17 ASN 11 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 2fn2A17 GLY 12 H -0.04 -0.31 -0.86 -0.55 8.43 6.68 2fn2A17 GLY 12 HA2 -0.02 0.06 0.45 -0.51 4.01 3.99 2fn2A17 GLY 12 HA3 -0.02 0.19 0.88 -0.51 4.01 4.55 2fn2A17 ALA 13 H -0.02 -0.04 0.07 -0.55 8.40 7.86 2fn2A17 ALA 13 HA -0.02 0.27 0.86 -0.75 4.34 4.69 2fn2A17 ALA 13 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.35 2fn2A17 LEU 14 H -0.02 0.24 0.15 -0.55 8.37 8.19 2fn2A17 LEU 14 HA -0.01 -0.01 1.06 -0.75 4.35 4.64 2fn2A17 LEU 14 HB2 0.00 0.00 -0.09 -0.04 1.64 1.51 2fn2A17 LEU 14 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 2fn2A17 LEU 14 HG 0.01 0.27 -0.32 -0.04 1.64 1.56 2fn2A17 LEU 14 HD13 0.01 -0.06 -0.17 -0.04 0.93 0.66 2fn2A17 LEU 14 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2fn2A17 CYS 15 H -0.03 0.33 0.22 -0.55 8.50 8.48 2fn2A17 CYS 15 HA -0.15 0.04 0.29 -0.75 4.58 4.00 2fn2A17 CYS 15 HB2 -0.15 -0.12 -0.13 -0.04 2.97 2.53 2fn2A17 CYS 15 HB3 -0.06 0.26 0.11 -0.04 2.97 3.25 2fn2A17 HIS 16 H -0.37 0.41 0.25 -0.55 8.41 8.15 2fn2A17 HIS 16 HA -0.12 0.17 0.77 -0.75 4.63 4.69 2fn2A17 HIS 16 HB2 -0.06 0.04 -0.05 -0.04 3.26 3.15 2fn2A17 HIS 16 HB3 -0.11 0.04 -0.09 -0.04 3.20 3.00 2fn2A17 HIS 16 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 2fn2A17 HIS 16 HE1 0.10 0.13 -0.08 -0.04 7.75 7.85 2fn2A17 PHE 17 H -0.73 0.27 0.14 -0.55 8.34 7.47 2fn2A17 PHE 17 HA -0.17 -0.05 0.49 -0.75 4.62 4.13 2fn2A17 PHE 17 HB2 -0.15 0.01 -0.05 -0.04 3.15 2.92 2fn2A17 PHE 17 HB3 -0.06 -0.00 0.07 -0.04 3.06 3.02 2fn2A17 PHE 17 HD2 0.09 -0.02 -0.18 -0.04 7.28 7.13 2fn2A17 PHE 17 HE2 0.00 -0.03 -0.17 -0.04 7.38 7.14 2fn2A17 PHE 17 HZ -0.37 -0.03 -0.57 -0.04 7.32 6.31 2fn2A17 PRO 18 HA 0.45 0.12 0.57 -0.51 4.44 5.06 2fn2A17 PRO 18 HB2 0.14 -0.09 -0.05 -0.04 2.28 2.23 2fn2A17 PRO 18 HB3 0.14 0.09 0.05 -0.04 2.02 2.26 2fn2A17 PRO 18 HG2 0.09 -0.01 0.09 -0.04 2.03 2.15 2fn2A17 PRO 18 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 2fn2A17 PRO 18 HD2 0.12 0.04 0.27 -0.04 3.68 4.06 2fn2A17 PRO 18 HD3 0.06 0.15 0.38 -0.04 3.65 4.19 2fn2A17 PHE 19 H 0.70 0.36 0.18 -0.55 8.34 9.03 2fn2A17 PHE 19 HA 0.20 0.24 0.98 -0.75 4.62 5.29 2fn2A17 PHE 19 HB2 0.12 0.03 -0.07 -0.04 3.15 3.18 2fn2A17 PHE 19 HB3 -0.18 0.36 -0.08 -0.04 3.06 3.12 2fn2A17 PHE 19 HD2 0.38 0.01 -0.03 -0.04 7.28 7.59 2fn2A17 PHE 19 HE2 0.18 0.04 0.04 -0.04 7.38 7.60 2fn2A17 PHE 19 HZ -0.81 0.03 0.06 -0.04 7.32 6.56 2fn2A17 LEU 20 H 0.13 0.46 0.10 -0.55 8.37 8.52 2fn2A17 LEU 20 HA -0.09 0.02 0.19 -0.75 4.35 3.72 2fn2A17 LEU 20 HB2 0.05 0.20 0.18 -0.04 1.64 2.03 2fn2A17 LEU 20 HB3 0.10 -0.21 0.24 -0.04 1.64 1.73 2fn2A17 LEU 20 HG 0.03 -0.25 -0.22 -0.04 1.64 1.16 2fn2A17 LEU 20 HD13 -0.07 0.02 -0.26 -0.04 0.93 0.58 2fn2A17 LEU 20 HD23 0.01 0.05 -0.00 -0.04 0.89 0.91 2fn2A17 TYR 21 H -0.07 0.50 0.02 -0.55 8.29 8.19 2fn2A17 TYR 21 HA -0.03 0.03 0.90 -0.75 4.56 4.71 2fn2A17 TYR 21 HB2 -0.51 0.01 -0.05 -0.04 3.06 2.46 2fn2A17 TYR 21 HB3 -0.14 0.17 0.21 -0.04 2.98 3.19 2fn2A17 TYR 21 HD2 -0.49 -0.03 -0.01 -0.04 7.15 6.58 2fn2A17 TYR 21 HE2 -0.16 -0.01 -0.10 -0.04 6.85 6.54 2fn2A17 ASN 22 H -0.06 0.11 -0.00 -0.55 8.53 8.04 2fn2A17 ASN 22 HA -0.14 0.07 0.26 -0.75 4.76 4.19 2fn2A17 ASN 22 HB2 -1.42 -0.08 -0.70 -0.04 2.88 0.65 2fn2A17 ASN 22 HB3 -0.38 0.10 0.20 -0.04 2.79 2.67 2fn2A17 ASN 22 HD21 -0.54 -0.01 -0.09 -0.04 7.03 6.35 2fn2A17 ASN 22 HD22 -0.15 0.04 -0.04 -0.04 7.74 7.55 2fn2A17 ASN 23 H -0.01 -0.09 -0.35 -0.55 8.53 7.54 2fn2A17 ASN 23 HA -0.04 -0.05 0.19 -0.75 4.76 4.11 2fn2A17 ASN 23 HB2 -0.02 -0.02 -0.78 -0.04 2.88 2.03 2fn2A17 ASN 23 HB3 -0.04 0.09 0.27 -0.04 2.79 3.06 2fn2A17 ASN 23 HD21 -0.03 0.05 -0.00 -0.04 7.03 7.01 2fn2A17 ASN 23 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2fn2A17 HIS 24 H -0.03 -0.10 -0.59 -0.55 8.41 7.15 2fn2A17 HIS 24 HA -0.23 0.19 0.78 -0.75 4.63 4.62 2fn2A17 HIS 24 HB2 -0.14 0.30 -0.06 -0.04 3.26 3.32 2fn2A17 HIS 24 HB3 -0.45 -0.07 0.09 -0.04 3.20 2.72 2fn2A17 HIS 24 HD2 -0.11 0.13 -0.15 -0.04 6.97 6.81 2fn2A17 HIS 24 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.61 2fn2A17 ASN 25 H -0.22 0.19 -0.04 -0.55 8.53 7.92 2fn2A17 ASN 25 HA -0.10 -0.10 0.20 -0.75 4.76 4.01 2fn2A17 ASN 25 HB2 -0.13 0.01 0.14 -0.04 2.88 2.85 2fn2A17 ASN 25 HB3 -0.06 0.08 -0.03 -0.04 2.79 2.75 2fn2A17 ASN 25 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 2fn2A17 ASN 25 HD22 -0.06 0.00 0.01 -0.04 7.74 7.65 2fn2A17 TYR 26 H -0.06 0.27 0.21 -0.55 8.29 8.16 2fn2A17 TYR 26 HA 0.06 0.20 0.86 -0.75 4.56 4.93 2fn2A17 TYR 26 HB2 -0.19 0.10 0.26 -0.04 3.06 3.18 2fn2A17 TYR 26 HB3 0.35 -0.09 0.20 -0.04 2.98 3.40 2fn2A17 TYR 26 HD2 -0.03 -0.06 0.13 -0.04 7.15 7.15 2fn2A17 TYR 26 HE2 0.02 0.01 0.01 -0.04 6.85 6.86 2fn2A17 THR 27 H 0.20 0.10 0.21 -0.55 8.28 8.25 2fn2A17 THR 27 HA 0.19 0.08 0.87 -0.75 4.39 4.78 2fn2A17 THR 27 HB -0.16 0.04 0.10 -0.04 4.32 4.26 2fn2A17 THR 27 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2fn2A17 ASP 28 H -0.14 -0.01 0.19 -0.55 8.40 7.90 2fn2A17 ASP 28 HA -1.09 0.21 0.66 -0.75 4.63 3.66 2fn2A17 ASP 28 HB2 -0.20 -0.09 -0.05 -0.04 2.71 2.32 2fn2A17 ASP 28 HB3 -0.21 0.03 0.12 -0.04 2.70 2.60 2fn2A17 CYS 29 H -0.16 0.13 0.11 -0.55 8.50 8.03 2fn2A17 CYS 29 HA -0.25 0.19 0.58 -0.75 4.58 4.34 2fn2A17 CYS 29 HB2 -0.10 -0.03 -0.00 -0.04 2.97 2.79 2fn2A17 CYS 29 HB3 -0.13 -0.01 -0.22 -0.04 2.97 2.57 2fn2A17 THR 30 H -0.79 0.55 0.38 -0.55 8.28 7.87 2fn2A17 THR 30 HA -0.24 0.22 0.93 -0.75 4.39 4.54 2fn2A17 THR 30 HB -0.55 0.11 -0.09 -0.04 4.32 3.74 2fn2A17 THR 30 HG23 -0.86 -0.00 0.10 -0.04 1.22 0.41 2fn2A17 SER 31 H -0.06 0.27 0.11 -0.55 8.46 8.24 2fn2A17 SER 31 HA 0.26 0.04 0.86 -0.75 4.49 4.89 2fn2A17 SER 31 HB2 0.08 0.00 0.13 -0.04 3.95 4.13 2fn2A17 SER 31 HB3 0.03 0.10 0.10 -0.04 3.93 4.12 2fn2A17 GLU 32 H 0.23 0.14 -0.37 -0.55 8.60 8.05 2fn2A17 GLU 32 HA 0.10 0.20 0.54 -0.75 4.29 4.37 2fn2A17 GLU 32 HB2 0.29 -0.07 0.03 -0.04 2.09 2.31 2fn2A17 GLU 32 HB3 0.25 0.06 -0.02 -0.04 1.99 2.24 2fn2A17 GLU 32 HG2 0.05 0.06 0.03 -0.04 2.34 2.43 2fn2A17 GLU 32 HG3 0.05 0.01 -0.04 -0.04 2.34 2.32 2fn2A17 GLY 33 H 0.42 -0.02 -0.27 -0.55 8.43 8.02 2fn2A17 GLY 33 HA2 -0.05 0.27 0.78 -0.51 4.01 4.51 2fn2A17 GLY 33 HA3 -0.32 -0.06 0.23 -0.51 4.01 3.35 2fn2A17 ARG 34 H 0.08 0.08 -0.42 -0.55 8.46 7.65 2fn2A17 ARG 34 HA -0.07 0.18 0.70 -0.75 4.34 4.40 2fn2A17 ARG 34 HB2 0.09 0.17 -0.05 -0.04 1.90 2.06 2fn2A17 ARG 34 HB3 0.05 -0.18 0.04 -0.04 1.80 1.68 2fn2A17 ARG 34 HG2 -0.06 0.08 -0.24 -0.04 1.67 1.40 2fn2A17 ARG 34 HG3 0.26 -0.14 -0.11 -0.04 1.67 1.63 2fn2A17 ARG 34 HD2 0.33 -0.08 -0.30 -0.04 3.22 3.13 2fn2A17 ARG 34 HD3 0.19 0.36 -0.40 -0.04 3.22 3.34 2fn2A17 ARG 35 H 0.01 0.04 0.09 -0.55 8.46 8.04 2fn2A17 ARG 35 HA 0.01 0.27 0.74 -0.75 4.34 4.61 2fn2A17 ARG 35 HB2 0.00 -0.05 -0.00 -0.04 1.90 1.81 2fn2A17 ARG 35 HB3 0.00 0.03 0.13 -0.04 1.80 1.93 2fn2A17 ARG 35 HG2 -0.01 0.24 -0.31 -0.04 1.67 1.55 2fn2A17 ARG 35 HG3 -0.03 -0.03 -0.36 -0.04 1.67 1.21 2fn2A17 ARG 35 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2fn2A17 ARG 35 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.12 2fn2A17 ASP 36 H 0.04 -0.07 -0.04 -0.55 8.40 7.79 2fn2A17 ASP 36 HA 0.03 0.29 0.94 -0.75 4.63 5.13 2fn2A17 ASP 36 HB2 0.04 0.02 0.09 -0.04 2.71 2.81 2fn2A17 ASP 36 HB3 0.04 0.11 0.00 -0.04 2.70 2.81 2fn2A17 ASN 37 H 0.05 -0.10 0.16 -0.55 8.53 8.10 2fn2A17 ASN 37 HA 0.03 0.13 0.44 -0.75 4.76 4.61 2fn2A17 ASN 37 HB2 0.03 0.24 -0.41 -0.04 2.88 2.69 2fn2A17 ASN 37 HB3 0.03 -0.08 -0.09 -0.04 2.79 2.61 2fn2A17 ASN 37 HD21 0.03 -0.04 -0.25 -0.04 7.03 6.72 2fn2A17 ASN 37 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 2fn2A17 MET 38 H 0.07 -0.08 0.15 -0.55 8.47 8.06 2fn2A17 MET 38 HA 0.06 0.10 0.32 -0.75 4.52 4.26 2fn2A17 MET 38 HB2 0.12 -0.09 0.14 -0.04 2.15 2.27 2fn2A17 MET 38 HB3 0.16 0.01 0.06 -0.04 2.03 2.23 2fn2A17 MET 38 HG2 0.07 0.06 0.08 -0.04 2.63 2.80 2fn2A17 MET 38 HG3 0.08 0.02 0.06 -0.04 2.56 2.68 2fn2A17 MET 38 HE3 0.06 0.01 0.01 -0.04 2.10 2.14 2fn2A17 LYS 39 H 0.11 0.16 0.15 -0.55 8.42 8.28 2fn2A17 LYS 39 HA 0.11 0.12 0.59 -0.75 4.32 4.38 2fn2A17 LYS 39 HB2 0.01 0.03 -0.30 -0.04 1.87 1.57 2fn2A17 LYS 39 HB3 -0.04 -0.00 -0.15 -0.04 1.79 1.56 2fn2A17 LYS 39 HG2 -0.20 -0.06 -0.85 -0.04 1.46 0.31 2fn2A17 LYS 39 HG3 -0.05 -0.01 -0.55 -0.04 1.46 0.82 2fn2A17 LYS 39 HD2 -0.05 -0.02 -0.15 -0.04 1.69 1.43 2fn2A17 LYS 39 HD3 -0.10 0.24 -0.12 -0.04 1.68 1.66 2fn2A17 LYS 39 HE2 -0.03 -0.23 0.02 -0.04 2.99 2.72 2fn2A17 LYS 39 HE3 -0.00 0.21 -0.10 -0.04 2.99 3.06 2fn2A17 TRP 40 H -0.09 0.43 0.17 -0.55 7.97 7.93 2fn2A17 TRP 40 HA -0.04 0.02 0.93 -0.75 4.62 4.77 2fn2A17 TRP 40 HB2 -0.10 0.28 0.26 -0.04 3.23 3.63 2fn2A17 TRP 40 HB3 -0.20 -0.09 -0.05 -0.04 3.23 2.85 2fn2A17 TRP 40 HD1 -0.13 -0.11 0.14 -0.04 7.22 7.08 2fn2A17 TRP 40 HE1 -0.20 -0.41 -0.01 -0.04 10.20 9.53 2fn2A17 TRP 40 HE3 0.06 0.10 -0.14 -0.04 7.59 7.56 2fn2A17 TRP 40 HZ2 -1.78 0.01 -0.09 -0.04 7.44 5.54 2fn2A17 TRP 40 HZ3 0.42 -0.03 -0.26 -0.04 7.13 7.22 2fn2A17 TRP 40 HH2 -1.44 -0.03 -0.09 -0.04 7.19 5.58 2fn2A17 CYS 41 H 0.28 0.58 0.21 -0.55 8.50 9.02 2fn2A17 CYS 41 HA -1.05 0.11 0.75 -0.75 4.58 3.64 2fn2A17 CYS 41 HB2 -0.19 0.02 -0.30 -0.04 2.97 2.46 2fn2A17 CYS 41 HB3 -0.17 0.03 -0.21 -0.04 2.97 2.58 2fn2A17 GLY 42 H -2.05 0.21 0.15 -0.55 8.43 6.19 2fn2A17 GLY 42 HA2 0.45 0.06 0.82 -0.51 4.01 4.83 2fn2A17 GLY 42 HA3 0.48 0.01 0.35 -0.51 4.01 4.33 2fn2A17 THR 43 H 0.09 0.42 0.18 -0.55 8.28 8.42 2fn2A17 THR 43 HA -0.06 0.23 0.70 -0.75 4.39 4.50 2fn2A17 THR 43 HB -0.04 0.06 -0.06 -0.04 4.32 4.24 2fn2A17 THR 43 HG23 -0.04 -0.04 -0.42 -0.04 1.22 0.68 2fn2A17 THR 44 H 0.10 -0.05 -0.03 -0.55 8.28 7.76 2fn2A17 THR 44 HA -0.02 0.28 0.66 -0.75 4.39 4.56 2fn2A17 THR 44 HB -0.00 0.06 -0.00 -0.04 4.32 4.33 2fn2A17 THR 44 HG23 0.11 -0.12 -0.19 -0.04 1.22 0.99 2fn2A17 GLN 45 H 0.05 0.02 0.12 -0.55 8.47 8.11 2fn2A17 GLN 45 HA 0.20 0.33 0.88 -0.75 4.36 5.01 2fn2A17 GLN 45 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.11 2fn2A17 GLN 45 HB3 0.05 0.00 -0.03 -0.04 2.02 2.00 2fn2A17 GLN 45 HG2 0.02 0.16 0.01 -0.04 2.40 2.55 2fn2A17 GLN 45 HG3 -0.19 0.03 -0.09 -0.04 2.39 2.10 2fn2A17 GLN 45 HE21 0.31 0.20 0.06 -0.04 6.97 7.49 2fn2A17 GLN 45 HE22 0.13 -0.03 0.02 -0.04 7.69 7.77 2fn2A17 ASN 46 H 0.09 -0.01 0.02 -0.55 8.53 8.09 2fn2A17 ASN 46 HA 0.13 0.21 0.91 -0.75 4.76 5.26 2fn2A17 ASN 46 HB2 0.06 0.08 -0.08 -0.04 2.88 2.90 2fn2A17 ASN 46 HB3 0.07 -0.02 0.19 -0.04 2.79 2.99 2fn2A17 ASN 46 HD21 0.05 0.07 -0.04 -0.04 7.03 7.07 2fn2A17 ASN 46 HD22 0.04 0.04 0.01 -0.04 7.74 7.78 2fn2A17 TYR 47 H 0.33 0.54 -0.02 -0.55 8.29 8.58 2fn2A17 TYR 47 HA 0.20 -0.17 0.45 -0.75 4.56 4.29 2fn2A17 TYR 47 HB2 0.35 0.21 0.20 -0.04 3.06 3.78 2fn2A17 TYR 47 HB3 0.27 -0.20 0.25 -0.04 2.98 3.26 2fn2A17 TYR 47 HD2 0.47 0.06 -0.14 -0.04 7.15 7.50 2fn2A17 TYR 47 HE2 0.24 0.07 -0.12 -0.04 6.85 7.00 2fn2A17 ASP 48 H 0.24 0.06 -0.43 -0.55 8.40 7.73 2fn2A17 ASP 48 HA 0.20 0.09 0.39 -0.75 4.63 4.57 2fn2A17 ASP 48 HB2 0.10 -0.13 0.04 -0.04 2.71 2.68 2fn2A17 ASP 48 HB3 0.07 0.14 -0.07 -0.04 2.70 2.79 2fn2A17 ALA 49 H 0.10 0.13 -0.13 -0.55 8.40 7.95 2fn2A17 ALA 49 HA 0.05 0.18 0.65 -0.75 4.34 4.46 2fn2A17 ALA 49 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2fn2A17 ASP 50 H 0.07 0.11 -0.42 -0.55 8.40 7.61 2fn2A17 ASP 50 HA -0.00 0.24 0.87 -0.75 4.63 4.99 2fn2A17 ASP 50 HB2 0.02 -0.09 -0.16 -0.04 2.71 2.44 2fn2A17 ASP 50 HB3 -0.04 -0.03 -0.11 -0.04 2.70 2.48 2fn2A17 GLN 51 H -0.14 -0.05 0.26 -0.55 8.47 7.99 2fn2A17 GLN 51 HA -0.71 -0.05 0.37 -0.75 4.36 3.22 2fn2A17 GLN 51 HB2 0.01 0.05 -0.69 -0.04 2.15 1.48 2fn2A17 GLN 51 HB3 -0.03 0.03 0.41 -0.04 2.02 2.39 2fn2A17 GLN 51 HG2 0.14 -0.08 0.05 -0.04 2.40 2.47 2fn2A17 GLN 51 HG3 0.25 0.00 0.03 -0.04 2.39 2.64 2fn2A17 GLN 51 HE21 0.06 0.07 -0.11 -0.04 6.97 6.94 2fn2A17 GLN 51 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.65 2fn2A17 LYS 52 H -0.62 -0.00 0.05 -0.55 8.42 7.30 2fn2A17 LYS 52 HA -0.07 0.22 0.87 -0.75 4.32 4.58 2fn2A17 LYS 52 HB2 -0.08 -0.18 0.04 -0.04 1.87 1.61 2fn2A17 LYS 52 HB3 -0.08 0.05 -0.09 -0.04 1.79 1.63 2fn2A17 LYS 52 HG2 -0.10 0.17 -1.15 -0.04 1.46 0.34 2fn2A17 LYS 52 HG3 -0.06 -0.04 -0.26 -0.04 1.46 1.06 2fn2A17 LYS 52 HD2 -0.07 -0.07 -0.13 -0.04 1.69 1.37 2fn2A17 LYS 52 HD3 -0.05 0.12 -0.08 -0.04 1.68 1.63 2fn2A17 LYS 52 HE2 -0.04 -0.07 -0.10 -0.04 2.99 2.74 2fn2A17 LYS 52 HE3 -0.04 0.08 -0.04 -0.04 2.99 2.95 2fn2A17 PHE 53 H -0.02 0.16 0.14 -0.55 8.34 8.07 2fn2A17 PHE 53 HA 0.24 0.16 1.05 -0.75 4.62 5.31 2fn2A17 PHE 53 HB2 0.19 0.05 0.08 -0.04 3.15 3.43 2fn2A17 PHE 53 HB3 0.09 -0.01 -0.17 -0.04 3.06 2.93 2fn2A17 PHE 53 HD2 -0.23 0.05 -0.06 -0.04 7.28 7.00 2fn2A17 PHE 53 HE2 -0.30 0.07 -0.09 -0.04 7.38 7.02 2fn2A17 PHE 53 HZ -0.12 0.13 -0.06 -0.04 7.32 7.23 2fn2A17 GLY 54 H 0.44 0.52 0.37 -0.55 8.43 9.22 2fn2A17 GLY 54 HA2 -0.25 -0.17 0.58 -0.51 4.01 3.67 2fn2A17 GLY 54 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 2fn2A17 PHE 55 H 0.45 -0.06 0.23 -0.55 8.34 8.40 2fn2A17 PHE 55 HA 0.24 0.12 0.79 -0.75 4.62 5.01 2fn2A17 PHE 55 HB2 0.05 0.01 0.15 -0.04 3.15 3.32 2fn2A17 PHE 55 HB3 0.08 0.05 0.14 -0.04 3.06 3.29 2fn2A17 PHE 55 HD2 0.06 -0.13 0.06 -0.04 7.28 7.22 2fn2A17 PHE 55 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 2fn2A17 PHE 55 HZ 0.10 0.09 -0.08 -0.04 7.32 7.39 2fn2A17 CYS 56 H 0.24 0.28 0.21 -0.55 8.50 8.68 2fn2A17 CYS 56 HA 0.08 0.25 0.69 -0.75 4.58 4.84 2fn2A17 CYS 56 HB2 0.04 0.12 -0.20 -0.04 2.97 2.89 2fn2A17 CYS 56 HB3 0.03 -0.06 0.11 -0.04 2.97 3.01 2fn2A17 PRO 57 HA 0.06 -0.03 0.37 -0.51 4.44 4.33 2fn2A17 PRO 57 HB2 0.03 0.09 0.22 -0.04 2.28 2.58 2fn2A17 PRO 57 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 2fn2A17 PRO 57 HG2 0.05 0.32 0.10 -0.04 2.03 2.46 2fn2A17 PRO 57 HG3 0.05 -0.06 0.05 -0.04 2.03 2.02 2fn2A17 PRO 57 HD2 0.12 0.43 -0.59 -0.04 3.68 3.60 2fn2A17 PRO 57 HD3 0.24 -0.21 -0.33 -0.04 3.65 3.32 2fn2A17 MET 58 H 0.03 0.20 0.35 -0.55 8.47 8.51 2fn2A17 MET 58 HA 0.02 0.10 0.43 -0.75 4.52 4.31 2fn2A17 MET 58 HB2 0.03 -0.04 -0.77 -0.04 2.15 1.34 2fn2A17 MET 58 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 2fn2A17 MET 58 HG2 0.02 0.11 0.08 -0.04 2.63 2.80 2fn2A17 MET 58 HG3 0.02 -0.10 -0.24 -0.04 2.56 2.20 2fn2A17 MET 58 HE3 0.01 -0.04 -0.01 -0.04 2.10 2.02 2fn2A17 ALA 59 H 0.02 0.13 0.06 -0.55 8.40 8.06 2fn2A17 ALA 59 HA 0.00 0.16 0.32 -0.75 4.34 4.06 2fn2A17 ALA 59 HB3 0.00 0.01 -0.09 -0.04 1.41 1.30